___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node429.cluster Date: Thu Oct 6 11:56:27 2022 Arch: x86_64 Pid: 38670 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: 97.08 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 H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195139 -0.004137 20.179110 ( 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 0.017351 0.025351 23.316466 ( 0.0000, 0.0000, 0.0000) 9 O 3.189970 0.004896 22.680386 ( 0.0000, 0.0000, 0.0000) 10 O 1.244202 1.559500 21.389803 ( 0.0000, 0.0000, 0.0000) 11 O 5.146446 1.560232 21.400527 ( 0.0000, 0.0000, 0.0000) 12 O -0.014316 0.054121 25.826066 ( 0.0000, 0.0000, 0.0000) 13 O 4.426480 1.530166 24.653409 ( 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 3.192613 3.110388 20.173033 ( 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 0.016810 3.056670 23.356447 ( 0.0000, 0.0000, 0.0000) 23 O 3.187232 3.085889 22.738227 ( 0.0000, 0.0000, 0.0000) 24 O 1.241968 4.653595 21.413669 ( 0.0000, 0.0000, 0.0000) 25 O 5.149527 4.650183 21.417988 ( 0.0000, 0.0000, 0.0000) 26 O 0.002265 3.091810 25.706574 ( 0.0000, 0.0000, 0.0000) 27 O 4.432462 4.652962 24.607643 ( 0.0000, 0.0000, 0.0000) 28 O 1.974932 4.702826 24.688378 ( 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 3.196326 6.206772 20.175858 ( 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 0.009663 6.153046 23.359571 ( 0.0000, 0.0000, 0.0000) 38 O 3.194965 6.193054 22.730178 ( 0.0000, 0.0000, 0.0000) 39 O 1.252869 7.757613 21.415569 ( 0.0000, 0.0000, 0.0000) 40 O 5.137987 7.759874 21.412780 ( 0.0000, 0.0000, 0.0000) 41 O -0.197480 6.263811 25.900111 ( 0.0000, 0.0000, 0.0000) 42 O 4.437306 7.822753 24.530406 ( 0.0000, 0.0000, 0.0000) 43 O 1.969094 7.787950 24.603271 ( 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 -0.001675 -0.014032 21.417897 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191544 1.547659 21.453384 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209678 -0.008856 24.890849 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009038 1.486924 24.673651 ( 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 -0.001817 3.107652 21.398579 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197859 4.656587 21.464707 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207264 3.131902 24.833905 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013745 4.643223 24.605094 ( 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 -0.000800 6.219831 21.437315 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196554 7.764792 21.453823 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209795 6.274173 24.823573 ( 0.0000, 0.0000, 0.0000) 70 O 3.334234 6.259917 26.522613 ( 0.0000, 0.0000, 0.0000) 71 O 3.208183 3.074839 26.538154 ( 0.0000, 0.0000, 0.0000) 72 O 3.227852 -0.062258 26.579102 ( 0.0000, 0.0000, 0.0000) 73 O 1.987363 1.522935 24.669690 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.008890 7.823375 24.612123 ( 0.0000, 0.0000, 1.1000) 75 O 0.488709 6.213060 27.154318 ( 0.0000, 0.0000, 0.0000) 76 H -0.203490 6.561201 27.752117 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:57:42 +0.74 +inf -671.988933 3 1 +0.0907 iter: 2 11:58:39 -0.26 -1.00 -691.831867 4 1 +0.0051 iter: 3 11:59:35 -0.72 -0.98 -659.300001 4 1 +0.0198 iter: 4 12:00:31 -0.31 -1.01 -592.841670 35 1 -0.0021 iter: 5 12:01:28 -0.43 -1.21 -579.145135 5 1 +0.0081 iter: 6 12:02:24 -0.76 -1.20 -574.313571 37 1 +0.0061 iter: 7 12:03:21 -0.98 -1.26 -548.084558 4 1 +0.0035 iter: 8 12:04:17 -1.97 -1.41 -548.678302 3 1 +0.0025 iter: 9 12:05:13 -1.62 -1.41 -545.572348 36 1 +0.0021 iter: 10 12:06:10 -2.33 -1.44 -542.569717 4 1 +0.0015 iter: 11 12:07:06 -2.58 -1.49 -541.785743 3 1 +0.0015 iter: 12 12:08:03 -2.18 -1.50 -541.303949 3 1 +0.0022 iter: 13 12:08:59 -2.45 -1.54 -541.148041 3 1 +0.0041 iter: 14 12:09:56 -2.73 -1.54 -540.433251 2 1 +0.0024 iter: 15 12:10:52 -2.46 -1.57 -540.188026 4 1 +0.0015 iter: 16 12:11:48 -2.04 -1.62 -539.897623 4 1 +0.0016 iter: 17 12:12:45 -2.39 -1.73 -540.159369 4 1 +0.0012 iter: 18 12:13:41 -2.43 -1.75 -540.360412 4 1 +0.0016 iter: 19 12:14:38 -2.53 -1.81 -540.213426 4 1 +0.0020 iter: 20 12:15:34 -2.64 -1.92 -540.459671 4 1 +0.0023 iter: 21 12:16:31 -2.63 -2.01 -540.521521 4 1 +0.0025 iter: 22 12:17:27 -2.82 -2.09 -540.808215 4 1 +0.0036 iter: 23 12:18:23 -2.98 -2.00 -540.427198 3 1 +0.0029 iter: 24 12:19:20 -2.97 -2.11 -540.345198 3 1 +0.0032 iter: 25 12:20:16 -2.95 -2.09 -540.242390 3 1 +0.0031 iter: 26 12:21:13 -3.21 -2.11 -540.254279 2 1 +0.0036 iter: 27 12:22:09 -3.45 -2.08 -540.115612 3 1 +0.0036 iter: 28 12:23:05 -3.22 -2.13 -540.021796 3 1 +0.0042 iter: 29 12:24:02 -3.24 -2.15 -539.981218 3 1 +0.0018 iter: 30 12:24:58 -3.64 -2.16 -540.036272 2 1 +0.0009 iter: 31 12:25:55 -3.65 -2.11 -539.888940 3 1 +0.0026 iter: 32 12:26:51 -3.33 -2.19 -539.838807 3 1 +0.0039 iter: 33 12:27:47 -3.31 -2.22 -539.798191 3 1 +0.0041 iter: 34 12:28:44 -3.26 -2.26 -539.775821 4 1 +0.0047 iter: 35 12:29:40 -3.15 -2.33 -540.833077 3 1 +0.0069 iter: 36 12:30:37 -3.15 -1.97 -539.711051 3 1 +0.0052 iter: 37 12:31:33 -3.34 -2.49 -539.701321 2 1 +0.0059 iter: 38 12:32:29 -4.32 -2.55 -539.710670 3 1 +0.0049 iter: 39 12:33:26 -4.42 -2.52 -539.707391 3 1 +0.0061 iter: 40 12:34:22 -5.00 -2.55 -539.697770 3 1 +0.0063 iter: 41 12:35:18 -4.66 -2.57 -539.698307 3 1 +0.0069 iter: 42 12:36:15 -4.25 -2.60 -539.704990 3 1 +0.0028 iter: 43 12:37:11 -3.94 -2.65 -539.702968 3 1 +0.0022 iter: 44 12:38:08 -3.83 -2.72 -539.699948 3 1 +0.0028 iter: 45 12:39:04 -4.89 -2.89 -539.696458 2 1 +0.0029 iter: 46 12:40:00 -4.96 -2.91 -539.697901 3 1 +0.0032 iter: 47 12:40:57 -5.44 -2.85 -539.694784 2 1 +0.0034 iter: 48 12:41:53 -5.04 -2.93 -539.692487 3 1 +0.0038 iter: 49 12:42:49 -5.19 -2.95 -539.692857 3 1 +0.0031 iter: 50 12:43:46 -5.48 -2.96 -539.698366 2 1 +0.0019 iter: 51 12:44:42 -5.34 -2.91 -539.692321 3 1 +0.0005 iter: 52 12:45:39 -5.09 -3.00 -539.692850 3 1 +0.0012 iter: 53 12:46:35 -4.91 -3.07 -539.694087 3 1 +0.0012 iter: 54 12:47:31 -4.88 -3.18 -539.695228 3 1 +0.0013 iter: 55 12:48:28 -5.32 -3.14 -539.694725 3 1 +0.0014 iter: 56 12:49:24 -5.54 -3.32 -539.694787 3 1 +0.0015 iter: 57 12:50:20 -6.01 -3.40 -539.694136 2 1 +0.0008 iter: 58 12:51:17 -5.98 -3.45 -539.696020 3 1 +0.0009 iter: 59 12:52:13 -5.80 -3.39 -539.694118 2 1 +0.0010 iter: 60 12:53:10 -5.82 -3.64 -539.694319 2 1 +0.0008 iter: 61 12:54:06 -6.08 -3.74 -539.694593 2 1 +0.0009 iter: 62 12:55:03 -6.29 -3.70 -539.693976 2 1 +0.0010 iter: 63 12:55:59 -6.84 -3.73 -539.694200 2 1 +0.0009 iter: 64 12:56:55 -6.73 -3.83 -539.694056 3 1 +0.0010 iter: 65 12:57:52 -6.55 -3.86 -539.693878 2 1 +0.0008 iter: 66 12:58:48 -6.42 -3.81 -539.694211 2 1 +0.0006 iter: 67 12:59:44 -6.16 -3.90 -539.693699 3 1 +0.0004 iter: 68 13:00:41 -6.16 -4.07 -539.693639 3 1 +0.0004 Converged after 68 iterations. Dipole moment: (-53.039178, -48.146288, -0.096070) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000284) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, 0.000008) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000019) 5 O ( 0.000000, 0.000000, -0.000004) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000031) 9 O ( 0.000000, 0.000000, 0.000024) 10 O ( 0.000000, 0.000000, 0.000006) 11 O ( 0.000000, 0.000000, 0.000006) 12 O ( 0.000000, 0.000000, -0.000070) 13 O ( 0.000000, 0.000000, 0.000004) 14 O ( 0.000000, 0.000000, 0.000002) 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, -0.000023) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000010) 23 O ( 0.000000, 0.000000, 0.000022) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, 0.000021) 27 O ( 0.000000, 0.000000, 0.000008) 28 O ( 0.000000, 0.000000, 0.000013) 29 O ( 0.000000, 0.000000, 0.000004) 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, -0.000020) 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, 0.000042) 38 O ( 0.000000, 0.000000, 0.000037) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000004) 41 O ( 0.000000, 0.000000, 0.000022) 42 O ( 0.000000, 0.000000, 0.000020) 43 O ( 0.000000, 0.000000, 0.000031) 44 O ( 0.000000, 0.000000, -0.000007) 45 O ( 0.000000, 0.000000, 0.000010) 46 O ( 0.000000, 0.000000, -0.000008) 47 Ru ( 0.000000, 0.000000, 0.000027) 48 Ru ( 0.000000, 0.000000, 0.000051) 49 Ru ( 0.000000, 0.000000, -0.000021) 50 Ru ( 0.000000, 0.000000, -0.000022) 51 Ru ( 0.000000, 0.000000, -0.000132) 52 Ru ( 0.000000, 0.000000, -0.000061) 53 Ru ( 0.000000, 0.000000, -0.000118) 54 Ru ( 0.000000, 0.000000, -0.000177) 55 Ru ( 0.000000, 0.000000, 0.000031) 56 Ru ( 0.000000, 0.000000, 0.000055) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, -0.000015) 59 Ru ( 0.000000, 0.000000, 0.000210) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, -0.000159) 62 Ru ( 0.000000, 0.000000, 0.000184) 63 Ru ( 0.000000, 0.000000, 0.000024) 64 Ru ( 0.000000, 0.000000, -0.000032) 65 Ru ( 0.000000, 0.000000, -0.000023) 66 Ru ( 0.000000, 0.000000, 0.000010) 67 Ru ( 0.000000, 0.000000, -0.000076) 68 Ru ( 0.000000, 0.000000, 0.000076) 69 Ru ( 0.000000, 0.000000, -0.000207) 70 O ( 0.000000, 0.000000, -0.000167) 71 O ( 0.000000, 0.000000, -0.000107) 72 O ( 0.000000, 0.000000, -0.000100) 73 O ( 0.000000, 0.000000, 0.000003) 74 Ni ( 0.000000, 0.000000, 0.000996) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +406.286301 Potential: -572.625935 External: +0.000000 XC: -397.990784 Entropy (-ST): -0.456915 Local: +24.865236 -------------------------- Free energy: -539.922097 Extrapolated: -539.693639 Dipole-layer corrected work functions: 5.710678, 6.002145 eV Spin contamination: 0.002047 electrons Fermi level: -5.85641 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92694 0.26795 -5.92699 0.26800 0 347 -5.91507 0.25457 -5.91504 0.25454 0 348 -5.89022 0.22097 -5.89007 0.22074 0 349 -5.79990 0.08138 -5.79993 0.08140 1 346 -5.92101 0.26149 -5.92098 0.26146 1 347 -5.87771 0.20164 -5.87768 0.20159 1 348 -5.85679 0.16730 -5.85682 0.16734 1 349 -5.82735 0.11955 -5.82735 0.11955 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00142 0.00446 -0.37237 1 O 0.00079 -0.00353 0.53066 2 O -0.45474 0.00663 -0.67801 3 O 0.45546 0.00473 -0.67832 4 O 0.00117 -0.01979 0.01265 5 O -0.01858 0.10210 0.40767 6 O -0.01192 0.00773 -0.02235 7 O 0.00812 0.00880 -0.03755 8 O 0.01654 0.00261 -0.05968 9 O -0.01606 -0.05413 0.03270 10 O -0.01141 -0.01695 0.00102 11 O 0.00688 -0.00205 0.00191 12 O 0.01783 0.00202 -0.04744 13 O -0.00774 -0.03135 0.00144 14 O -0.00343 0.00689 -0.31852 15 O 0.00263 -0.01270 0.51837 16 O -0.46006 -0.00348 -0.68588 17 O 0.45903 -0.00510 -0.68308 18 O 0.00188 -0.02304 0.03078 19 O -0.00288 0.00106 0.05122 20 O 0.00442 -0.01144 -0.05121 21 O -0.00543 -0.00815 -0.06180 22 O -0.00028 0.04449 0.05023 23 O -0.00544 -0.01074 0.00490 24 O 0.01081 0.01079 -0.00886 25 O -0.00588 0.02010 -0.00934 26 O 0.02088 0.00363 0.00188 27 O -0.06794 0.09352 0.03040 28 O -0.00634 -0.06127 -0.01506 29 O -0.00343 -0.02751 -0.37173 30 O -0.00357 0.01723 0.52718 31 O -0.44801 -0.00477 -0.69353 32 O 0.44843 -0.00229 -0.69316 33 O 0.00474 0.00865 0.03729 34 O -0.01140 -0.18215 0.42507 35 O -0.00994 -0.00304 -0.03987 36 O 0.00951 -0.01251 -0.04281 37 O -0.01479 -0.02512 0.04824 38 O -0.02923 0.02816 0.04142 39 O 0.00870 0.00473 -0.00951 40 O 0.00708 0.00109 -0.00452 41 O -0.00977 0.01792 0.01297 42 O -0.03507 -0.05069 -0.02940 43 O 0.04571 -0.01043 -0.03285 44 O 0.00327 0.00151 1.34507 45 O 0.00116 0.00304 1.34979 46 O -0.00647 -0.00180 1.33892 47 Ru 0.00098 0.00176 1.68409 48 Ru -0.00609 -0.02833 -2.32946 49 Ru -0.00129 -0.01993 0.39482 50 Ru 0.01264 -0.06983 -0.40799 51 Ru -0.00518 -0.02106 0.00650 52 Ru 0.00163 0.03758 -0.02201 53 Ru 0.03600 -0.00188 -0.10701 54 Ru 0.01933 -0.01114 0.02247 55 Ru 0.00094 -0.00081 1.65596 56 Ru 0.00338 0.01628 -2.33239 57 Ru -0.01596 0.02545 0.41229 58 Ru 0.00922 0.11728 -0.33570 59 Ru -0.00112 0.00590 -0.02828 60 Ru 0.00115 -0.03124 -0.06550 61 Ru 0.06255 0.00844 0.09273 62 Ru 0.01669 0.00251 0.01546 63 Ru -0.00090 0.00395 1.69309 64 Ru 0.00296 0.01498 -2.30777 65 Ru -0.00044 -0.03854 0.42235 66 Ru 0.01428 -0.01317 -0.39604 67 Ru -0.00539 -0.01247 -0.01272 68 Ru 0.00396 0.03740 -0.03166 69 Ru 0.00409 -0.00551 -0.00167 70 O 0.00764 0.00067 -0.03310 71 O -0.01095 0.00740 -0.06231 72 O 0.00547 0.00269 0.13576 73 O -0.09223 0.00209 -0.01346 74 Ni -0.00202 0.02131 0.00779 75 O 0.14453 -0.03005 -0.10638 76 H -0.15359 0.09343 0.09224 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195156 -0.004420 20.179290 ( 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 0.017587 0.025388 23.315613 ( 0.0000, 0.0000, 0.0000) 9 O 3.189740 0.004123 22.680853 ( 0.0000, 0.0000, 0.0000) 10 O 1.244039 1.559258 21.389817 ( 0.0000, 0.0000, 0.0000) 11 O 5.146544 1.560202 21.400554 ( 0.0000, 0.0000, 0.0000) 12 O -0.014062 0.054150 25.825388 ( 0.0000, 0.0000, 0.0000) 13 O 4.426370 1.529718 24.653429 ( 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 3.192639 3.110059 20.173473 ( 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 0.016806 3.057306 23.357165 ( 0.0000, 0.0000, 0.0000) 23 O 3.187154 3.085736 22.738297 ( 0.0000, 0.0000, 0.0000) 24 O 1.242123 4.653749 21.413543 ( 0.0000, 0.0000, 0.0000) 25 O 5.149443 4.650470 21.417855 ( 0.0000, 0.0000, 0.0000) 26 O 0.002563 3.091862 25.706600 ( 0.0000, 0.0000, 0.0000) 27 O 4.431492 4.654298 24.608078 ( 0.0000, 0.0000, 0.0000) 28 O 1.974841 4.701951 24.688163 ( 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 3.196394 6.206896 20.176391 ( 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 0.009451 6.152687 23.360261 ( 0.0000, 0.0000, 0.0000) 38 O 3.194547 6.193457 22.730770 ( 0.0000, 0.0000, 0.0000) 39 O 1.252993 7.757681 21.415433 ( 0.0000, 0.0000, 0.0000) 40 O 5.138088 7.759890 21.412715 ( 0.0000, 0.0000, 0.0000) 41 O -0.197620 6.264067 25.900296 ( 0.0000, 0.0000, 0.0000) 42 O 4.436805 7.822029 24.529986 ( 0.0000, 0.0000, 0.0000) 43 O 1.969747 7.787801 24.602802 ( 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 -0.001749 -0.014332 21.417990 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191567 1.548196 21.453070 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210193 -0.008883 24.889320 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009314 1.486765 24.673972 ( 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 -0.001833 3.107736 21.398175 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197875 4.656140 21.463771 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208158 3.132023 24.835229 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013983 4.643259 24.605315 ( 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 -0.000877 6.219653 21.437133 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196610 7.765327 21.453371 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209854 6.274094 24.823550 ( 0.0000, 0.0000, 0.0000) 70 O 3.334343 6.259927 26.522140 ( 0.0000, 0.0000, 0.0000) 71 O 3.208027 3.074944 26.537264 ( 0.0000, 0.0000, 0.0000) 72 O 3.227930 -0.062220 26.581042 ( 0.0000, 0.0000, 0.0000) 73 O 1.986045 1.522965 24.669497 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.008861 7.823680 24.612235 ( 0.0000, 0.0000, 1.1000) 75 O 0.490774 6.212631 27.152799 ( 0.0000, 0.0000, 0.0000) 76 H -0.205684 6.562535 27.753435 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:03:20 -3.23 +inf -541.636393 4 1 +0.0000 iter: 2 13:04:16 -2.21 -2.00 -563.811263 3 1 +0.0005 iter: 3 13:05:13 -2.37 -1.43 -539.815258 3 1 +0.0005 iter: 4 13:06:09 -3.27 -2.65 -539.739418 3 1 +0.0007 iter: 5 13:07:06 -3.97 -2.91 -539.708167 2 1 +0.0008 iter: 6 13:08:02 -4.46 -3.21 -539.700498 3 1 +0.0011 iter: 7 13:08:59 -4.86 -3.28 -539.698926 3 1 +0.0014 iter: 8 13:09:55 -4.82 -3.47 -539.697752 2 1 +0.0015 iter: 9 13:10:52 -5.44 -3.58 -539.698298 2 1 +0.0016 iter: 10 13:11:49 -5.52 -3.29 -539.696081 3 1 +0.0017 iter: 11 13:12:45 -5.80 -3.86 -539.695760 2 1 +0.0018 iter: 12 13:13:42 -6.03 -3.90 -539.695655 3 1 +0.0020 iter: 13 13:14:38 -6.20 -3.98 -539.695317 2 1 +0.0023 iter: 14 13:15:35 -6.49 -3.75 -539.695892 2 1 +0.0011 iter: 15 13:16:31 -6.49 -3.85 -539.695641 2 1 +0.0012 iter: 16 13:17:28 -6.14 -4.02 -539.695473 2 1 +0.0015 Converged after 16 iterations. Dipole moment: (-53.046624, -48.043442, -0.096138) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001277) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000005) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000006) 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, 0.000030) 9 O ( 0.000000, 0.000000, 0.000013) 10 O ( 0.000000, 0.000000, 0.000007) 11 O ( 0.000000, 0.000000, 0.000007) 12 O ( 0.000000, 0.000000, -0.000109) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000005) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000009) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000019) 23 O ( 0.000000, 0.000000, 0.000018) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, 0.000074) 27 O ( 0.000000, 0.000000, 0.000006) 28 O ( 0.000000, 0.000000, 0.000009) 29 O ( 0.000000, 0.000000, 0.000005) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, 0.000003) 33 O ( 0.000000, 0.000000, -0.000008) 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, 0.000052) 38 O ( 0.000000, 0.000000, 0.000014) 39 O ( 0.000000, 0.000000, -0.000008) 40 O ( 0.000000, 0.000000, -0.000007) 41 O ( 0.000000, 0.000000, 0.000031) 42 O ( 0.000000, 0.000000, 0.000016) 43 O ( 0.000000, 0.000000, 0.000027) 44 O ( 0.000000, 0.000000, -0.000006) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, -0.000009) 47 Ru ( 0.000000, 0.000000, 0.000025) 48 Ru ( 0.000000, 0.000000, 0.000021) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000020) 51 Ru ( 0.000000, 0.000000, -0.000158) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, 0.000064) 54 Ru ( 0.000000, 0.000000, -0.000282) 55 Ru ( 0.000000, 0.000000, 0.000008) 56 Ru ( 0.000000, 0.000000, 0.000012) 57 Ru ( 0.000000, 0.000000, -0.000010) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000218) 60 Ru ( 0.000000, 0.000000, 0.000015) 61 Ru ( 0.000000, 0.000000, -0.000100) 62 Ru ( 0.000000, 0.000000, 0.000377) 63 Ru ( 0.000000, 0.000000, 0.000041) 64 Ru ( 0.000000, 0.000000, -0.000049) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, 0.000020) 67 Ru ( 0.000000, 0.000000, -0.000164) 68 Ru ( 0.000000, 0.000000, 0.000042) 69 Ru ( 0.000000, 0.000000, 0.000008) 70 O ( 0.000000, 0.000000, -0.000030) 71 O ( 0.000000, 0.000000, -0.000066) 72 O ( 0.000000, 0.000000, 0.000007) 73 O ( 0.000000, 0.000000, -0.000003) 74 Ni ( 0.000000, 0.000000, 0.001107) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.875103 Potential: -574.154837 External: +0.000000 XC: -398.037081 Entropy (-ST): -0.456624 Local: +24.849655 -------------------------- Free energy: -539.923785 Extrapolated: -539.695473 Dipole-layer corrected work functions: 5.702834, 5.994508 eV Spin contamination: 0.001400 electrons Fermi level: -5.84867 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.91822 0.26692 -5.91820 0.26689 0 347 -5.90913 0.25672 -5.90912 0.25671 0 348 -5.88100 0.21875 -5.88074 0.21836 0 349 -5.79280 0.08216 -5.79280 0.08217 1 346 -5.91543 0.26390 -5.91543 0.26390 1 347 -5.86867 0.19957 -5.86854 0.19935 1 348 -5.85001 0.16890 -5.84999 0.16886 1 349 -5.81926 0.11901 -5.81919 0.11891 Gap: 0.031 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00145 0.00396 -0.35313 1 O 0.00094 -0.00412 0.52587 2 O -0.45996 0.00659 -0.67712 3 O 0.46078 0.00467 -0.67751 4 O 0.00366 -0.02902 0.02201 5 O -0.01884 0.09992 0.40501 6 O -0.01573 0.00751 -0.01738 7 O 0.01199 0.00863 -0.03247 8 O 0.01600 0.01660 -0.06923 9 O -0.01504 -0.05910 0.04290 10 O -0.01629 -0.01378 0.00324 11 O 0.01042 0.00184 0.00572 12 O 0.01897 0.01019 -0.05101 13 O -0.01237 -0.03119 -0.00362 14 O -0.00356 0.00736 -0.29972 15 O 0.00265 -0.01275 0.51653 16 O -0.46555 -0.00346 -0.68491 17 O 0.46459 -0.00501 -0.68219 18 O 0.00187 -0.02400 0.04992 19 O -0.00281 0.00126 0.05389 20 O 0.00056 -0.01108 -0.04590 21 O -0.00146 -0.00774 -0.05633 22 O -0.00671 0.05189 0.05792 23 O -0.00420 -0.01903 -0.01885 24 O 0.00438 0.00913 -0.00681 25 O 0.00106 0.02122 -0.00779 26 O 0.01718 0.00387 0.00346 27 O -0.07313 0.09815 0.02463 28 O -0.00889 -0.06903 -0.02162 29 O -0.00348 -0.02874 -0.35279 30 O -0.00343 0.01760 0.52223 31 O -0.45344 -0.00473 -0.69249 32 O 0.45381 -0.00230 -0.69206 33 O 0.00711 0.00653 0.04752 34 O -0.01109 -0.18286 0.42632 35 O -0.01324 -0.00337 -0.03524 36 O 0.01286 -0.01282 -0.03822 37 O -0.01586 -0.04442 0.05319 38 O -0.03285 0.02891 0.03540 39 O 0.00620 0.00669 -0.01327 40 O 0.01017 0.00208 -0.00559 41 O -0.00305 0.02343 -0.05177 42 O -0.04385 -0.05343 -0.01812 43 O 0.05358 -0.01227 -0.02524 44 O 0.00330 0.00152 1.36496 45 O 0.00125 0.00302 1.36916 46 O -0.00641 -0.00166 1.35868 47 Ru 0.00093 0.00172 1.70139 48 Ru -0.00647 -0.02729 -2.31021 49 Ru -0.00144 -0.02041 0.40360 50 Ru 0.01276 -0.07183 -0.39663 51 Ru -0.00113 -0.00561 0.00411 52 Ru -0.00195 0.01960 0.00117 53 Ru 0.00994 -0.01328 0.02700 54 Ru 0.01839 -0.01045 0.03082 55 Ru 0.00096 -0.00076 1.67359 56 Ru 0.00305 0.01606 -2.31202 57 Ru -0.01597 0.02389 0.41665 58 Ru 0.00908 0.11813 -0.32512 59 Ru -0.00058 0.00262 -0.00808 60 Ru -0.00240 -0.01312 -0.02556 61 Ru 0.01896 0.00494 0.05136 62 Ru 0.01012 0.00156 0.01395 63 Ru -0.00092 0.00397 1.71050 64 Ru 0.00292 0.01436 -2.28712 65 Ru -0.00006 -0.03839 0.43080 66 Ru 0.01420 -0.01196 -0.38414 67 Ru -0.00179 -0.00443 -0.00077 68 Ru -0.00177 0.01321 -0.00970 69 Ru -0.00102 0.00848 0.01812 70 O 0.00817 0.00898 -0.03951 71 O -0.01060 0.00051 -0.03979 72 O 0.00301 0.00360 0.04939 73 O -0.09456 0.00111 -0.01595 74 Ni 0.00292 0.01721 0.00367 75 O 0.10780 0.00868 -0.02497 76 H 0.02180 0.00862 -0.04768 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195280 -0.005586 20.180134 ( 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 0.018326 0.025906 23.312620 ( 0.0000, 0.0000, 0.0000) 9 O 3.189037 0.001513 22.682635 ( 0.0000, 0.0000, 0.0000) 10 O 1.243380 1.558575 21.389927 ( 0.0000, 0.0000, 0.0000) 11 O 5.146959 1.560220 21.400750 ( 0.0000, 0.0000, 0.0000) 12 O -0.013216 0.054475 25.823123 ( 0.0000, 0.0000, 0.0000) 13 O 4.425885 1.528294 24.653351 ( 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 3.192725 3.108981 20.175422 ( 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 0.016610 3.059545 23.359674 ( 0.0000, 0.0000, 0.0000) 23 O 3.186941 3.085010 22.737843 ( 0.0000, 0.0000, 0.0000) 24 O 1.242433 4.654194 21.413197 ( 0.0000, 0.0000, 0.0000) 25 O 5.149373 4.651418 21.417473 ( 0.0000, 0.0000, 0.0000) 26 O 0.003410 3.092034 25.706731 ( 0.0000, 0.0000, 0.0000) 27 O 4.428246 4.658694 24.609299 ( 0.0000, 0.0000, 0.0000) 28 O 1.974480 4.698936 24.687289 ( 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 3.196678 6.207230 20.178383 ( 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 0.008747 6.150992 23.362601 ( 0.0000, 0.0000, 0.0000) 38 O 3.193111 6.194762 22.732487 ( 0.0000, 0.0000, 0.0000) 39 O 1.253318 7.757952 21.414892 ( 0.0000, 0.0000, 0.0000) 40 O 5.138499 7.759967 21.412479 ( 0.0000, 0.0000, 0.0000) 41 O -0.197874 6.265041 25.899043 ( 0.0000, 0.0000, 0.0000) 42 O 4.434956 7.819639 24.528967 ( 0.0000, 0.0000, 0.0000) 43 O 1.972055 7.787273 24.601521 ( 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 -0.001870 -0.014853 21.418218 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191540 1.549397 21.452727 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211092 -0.009294 24.888260 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010169 1.486277 24.675234 ( 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 -0.001868 3.107912 21.397461 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197826 4.655232 21.461923 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209768 3.132308 24.838279 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014557 4.643346 24.605977 ( 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 -0.001020 6.219313 21.436894 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196628 7.766343 21.452553 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209894 6.274241 24.824037 ( 0.0000, 0.0000, 0.0000) 70 O 3.334707 6.260194 26.520449 ( 0.0000, 0.0000, 0.0000) 71 O 3.207538 3.075086 26.535065 ( 0.0000, 0.0000, 0.0000) 72 O 3.228109 -0.062071 26.584771 ( 0.0000, 0.0000, 0.0000) 73 O 1.981774 1.523032 24.668813 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.008910 7.824535 24.612472 ( 0.0000, 0.0000, 1.1000) 75 O 0.496317 6.212364 27.150268 ( 0.0000, 0.0000, 0.0000) 76 H -0.207689 6.564379 27.753653 ( 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 13:20:06 -2.82 +inf -543.879284 3 1 +0.0024 iter: 2 13:21:02 -1.53 -1.74 -614.291541 36 1 +0.0018 iter: 3 13:21:59 -1.85 -1.26 -541.481434 36 1 +0.0008 iter: 4 13:22:55 -2.41 -2.06 -540.081314 4 1 +0.0012 iter: 5 13:23:52 -2.50 -2.40 -539.928971 3 1 +0.0018 iter: 6 13:24:48 -3.61 -2.41 -539.739738 3 1 +0.0017 iter: 7 13:25:45 -3.87 -2.88 -539.701057 3 1 +0.0020 iter: 8 13:26:41 -4.17 -3.30 -539.697926 3 1 +0.0025 iter: 9 13:27:38 -4.45 -3.36 -539.695434 3 1 +0.0019 iter: 10 13:28:35 -4.66 -3.53 -539.694865 3 1 +0.0013 iter: 11 13:29:31 -5.14 -3.54 -539.695273 2 1 +0.0005 iter: 12 13:30:28 -5.13 -3.37 -539.696163 3 1 +0.0007 iter: 13 13:31:24 -5.22 -3.39 -539.694916 2 1 +0.0008 iter: 14 13:32:21 -5.35 -3.51 -539.694044 2 1 +0.0009 iter: 15 13:33:18 -5.60 -3.72 -539.693653 2 1 +0.0006 iter: 16 13:34:14 -5.95 -3.84 -539.693453 2 1 +0.0004 iter: 17 13:35:11 -6.43 -3.90 -539.693858 2 1 -0.0000 iter: 18 13:36:07 -6.08 -3.78 -539.692979 2 1 +0.0001 iter: 19 13:37:04 -5.87 -4.05 -539.692887 2 1 -0.0001 iter: 20 13:38:00 -6.21 -4.17 -539.692964 2 1 -0.0001 Converged after 20 iterations. Dipole moment: (-53.100382, -47.741735, -0.094769) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000138) 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, -0.000008) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000019) 9 O ( 0.000000, 0.000000, 0.000013) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000035) 13 O ( 0.000000, 0.000000, 0.000002) 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, -0.000009) 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, 0.000012) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000006) 28 O ( 0.000000, 0.000000, 0.000007) 29 O ( 0.000000, 0.000000, 0.000001) 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, -0.000008) 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, 0.000019) 38 O ( 0.000000, 0.000000, 0.000019) 39 O ( 0.000000, 0.000000, -0.000004) 40 O ( 0.000000, 0.000000, -0.000004) 41 O ( 0.000000, 0.000000, 0.000011) 42 O ( 0.000000, 0.000000, 0.000011) 43 O ( 0.000000, 0.000000, 0.000016) 44 O ( 0.000000, 0.000000, -0.000019) 45 O ( 0.000000, 0.000000, -0.000013) 46 O ( 0.000000, 0.000000, -0.000022) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000035) 49 Ru ( 0.000000, 0.000000, -0.000009) 50 Ru ( 0.000000, 0.000000, -0.000012) 51 Ru ( 0.000000, 0.000000, -0.000079) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000048) 54 Ru ( 0.000000, 0.000000, -0.000128) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, -0.000049) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000005) 59 Ru ( 0.000000, 0.000000, 0.000065) 60 Ru ( 0.000000, 0.000000, 0.000029) 61 Ru ( 0.000000, 0.000000, -0.000083) 62 Ru ( 0.000000, 0.000000, 0.000074) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, -0.000087) 65 Ru ( 0.000000, 0.000000, -0.000008) 66 Ru ( 0.000000, 0.000000, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000062) 68 Ru ( 0.000000, 0.000000, 0.000033) 69 Ru ( 0.000000, 0.000000, -0.000083) 70 O ( 0.000000, 0.000000, -0.000071) 71 O ( 0.000000, 0.000000, -0.000059) 72 O ( 0.000000, 0.000000, -0.000043) 73 O ( 0.000000, 0.000000, 0.000002) 74 Ni ( 0.000000, 0.000000, 0.000621) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.575402 Potential: -573.923442 External: +0.000000 XC: -397.959592 Entropy (-ST): -0.457101 Local: +24.843218 -------------------------- Free energy: -539.921515 Extrapolated: -539.692964 Dipole-layer corrected work functions: 5.703367, 5.990887 eV Spin contamination: 0.001143 electrons Fermi level: -5.84713 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.91642 0.26665 -5.91645 0.26668 0 347 -5.90736 0.25645 -5.90741 0.25651 0 348 -5.88050 0.22032 -5.88042 0.22019 0 349 -5.79202 0.08311 -5.79204 0.08314 1 346 -5.91346 0.26343 -5.91351 0.26349 1 347 -5.86650 0.19855 -5.86649 0.19853 1 348 -5.84838 0.16876 -5.84840 0.16879 1 349 -5.81772 0.11903 -5.81773 0.11904 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00120 0.00283 -0.36243 1 O 0.00083 -0.00579 0.52555 2 O -0.46058 0.00670 -0.67148 3 O 0.46162 0.00480 -0.67209 4 O 0.00871 0.00022 -0.00171 5 O -0.02009 0.09698 0.40171 6 O -0.01639 0.00706 -0.01494 7 O 0.01297 0.00818 -0.02963 8 O 0.00188 0.00534 -0.00108 9 O 0.00267 0.00516 -0.00062 10 O -0.00601 -0.00400 0.00067 11 O 0.00362 -0.00042 0.00628 12 O 0.00799 -0.02244 -0.00333 13 O 0.01055 -0.00124 0.00228 14 O -0.00360 0.00822 -0.30885 15 O 0.00289 -0.01303 0.51820 16 O -0.46655 -0.00355 -0.67940 17 O 0.46562 -0.00505 -0.67678 18 O 0.00151 -0.01126 0.01051 19 O -0.00236 0.00282 0.04830 20 O -0.00223 -0.01076 -0.04076 21 O 0.00148 -0.00732 -0.05048 22 O -0.02403 0.03088 -0.00142 23 O 0.00877 -0.01035 -0.01029 24 O -0.00385 0.00037 -0.00893 25 O 0.00273 0.00594 -0.00838 26 O -0.00322 0.00072 0.03153 27 O 0.01918 0.02213 0.00520 28 O 0.00739 -0.03309 -0.00595 29 O -0.00346 -0.02937 -0.36191 30 O -0.00351 0.01827 0.51897 31 O -0.45478 -0.00462 -0.68705 32 O 0.45488 -0.00225 -0.68664 33 O 0.00850 0.00994 0.01316 34 O -0.01030 -0.18179 0.42080 35 O -0.01372 -0.00487 -0.03515 36 O 0.01344 -0.01437 -0.03811 37 O -0.00856 -0.02179 0.00525 38 O -0.02974 0.00401 -0.02696 39 O -0.00256 -0.00776 -0.01265 40 O 0.00141 -0.00856 0.00017 41 O 0.01482 0.02056 -0.03374 42 O 0.01496 -0.01225 -0.01851 43 O -0.00696 0.00614 -0.01395 44 O 0.00358 0.00158 1.36132 45 O 0.00174 0.00377 1.36535 46 O -0.00627 -0.00168 1.35534 47 Ru 0.00081 0.00161 1.70157 48 Ru -0.00699 -0.02687 -2.31002 49 Ru -0.00148 -0.02033 0.39952 50 Ru 0.01265 -0.07339 -0.40753 51 Ru 0.00272 0.01225 -0.02254 52 Ru -0.00514 -0.05095 0.04203 53 Ru -0.04578 -0.00675 0.18674 54 Ru -0.02599 0.03380 -0.05736 55 Ru 0.00096 -0.00086 1.67400 56 Ru 0.00241 0.01543 -2.31104 57 Ru -0.01645 0.01961 0.41258 58 Ru 0.00903 0.11761 -0.33548 59 Ru -0.00025 0.00404 0.03797 60 Ru -0.00399 0.02965 0.04961 61 Ru -0.05389 -0.00887 -0.19048 62 Ru -0.03133 0.00762 0.01722 63 Ru -0.00094 0.00393 1.71121 64 Ru 0.00290 0.01507 -2.28478 65 Ru 0.00073 -0.03817 0.43294 66 Ru 0.01456 -0.00893 -0.39483 67 Ru 0.00787 0.00439 0.03059 68 Ru -0.00288 -0.02629 0.03540 69 Ru -0.04671 -0.00055 -0.06892 70 O 0.00880 0.00332 0.05365 71 O 0.00447 -0.00891 0.17291 72 O -0.00163 0.01218 -0.16605 73 O 0.03578 0.00320 0.00437 74 Ni 0.00681 -0.00453 -0.02365 75 O -0.28336 0.18948 0.25808 76 H 0.29337 -0.11742 -0.22864 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195306 -0.005310 20.179915 ( 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 0.018186 0.025789 23.313269 ( 0.0000, 0.0000, 0.0000) 9 O 3.189199 0.002110 22.682224 ( 0.0000, 0.0000, 0.0000) 10 O 1.243493 1.558680 21.389901 ( 0.0000, 0.0000, 0.0000) 11 O 5.146885 1.560201 21.400739 ( 0.0000, 0.0000, 0.0000) 12 O -0.013342 0.054227 25.823586 ( 0.0000, 0.0000, 0.0000) 13 O 4.426073 1.528583 24.653399 ( 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 3.192717 3.109133 20.175024 ( 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 0.016508 3.059264 23.359115 ( 0.0000, 0.0000, 0.0000) 23 O 3.187041 3.085118 22.737945 ( 0.0000, 0.0000, 0.0000) 24 O 1.242363 4.654109 21.413201 ( 0.0000, 0.0000, 0.0000) 25 O 5.149383 4.651257 21.417491 ( 0.0000, 0.0000, 0.0000) 26 O 0.003223 3.092002 25.706914 ( 0.0000, 0.0000, 0.0000) 27 O 4.429073 4.657911 24.609098 ( 0.0000, 0.0000, 0.0000) 28 O 1.974614 4.699366 24.687453 ( 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 3.196669 6.207235 20.178023 ( 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 0.008839 6.151261 23.362131 ( 0.0000, 0.0000, 0.0000) 38 O 3.193220 6.194514 22.731963 ( 0.0000, 0.0000, 0.0000) 39 O 1.253241 7.757836 21.414931 ( 0.0000, 0.0000, 0.0000) 40 O 5.138412 7.759890 21.412533 ( 0.0000, 0.0000, 0.0000) 41 O -0.197742 6.264959 25.899286 ( 0.0000, 0.0000, 0.0000) 42 O 4.435473 7.820064 24.529017 ( 0.0000, 0.0000, 0.0000) 43 O 1.971499 7.787432 24.601669 ( 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 -0.001839 -0.014711 21.418024 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191522 1.548857 21.453010 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210676 -0.009217 24.889319 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009816 1.486608 24.674552 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001864 3.107913 21.397804 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197821 4.655565 21.462518 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209205 3.132199 24.836476 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014245 4.643383 24.605961 ( 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 -0.000948 6.219388 21.437114 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196623 7.766030 21.452894 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209584 6.274161 24.823401 ( 0.0000, 0.0000, 0.0000) 70 O 3.334689 6.260134 26.521189 ( 0.0000, 0.0000, 0.0000) 71 O 3.207670 3.075018 26.536631 ( 0.0000, 0.0000, 0.0000) 72 O 3.228069 -0.062022 26.583139 ( 0.0000, 0.0000, 0.0000) 73 O 1.982919 1.523043 24.668994 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.008930 7.824338 24.612275 ( 0.0000, 0.0000, 1.1000) 75 O 0.493344 6.213587 27.152293 ( 0.0000, 0.0000, 0.0000) 76 H -0.205840 6.563468 27.752503 ( 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 13:40:38 -3.51 +inf -540.518802 3 1 +0.0001 iter: 2 13:41:34 -2.33 -2.11 -552.877685 4 1 +0.0005 iter: 3 13:42:31 -2.62 -1.58 -539.917875 3 1 +0.0002 iter: 4 13:43:27 -3.18 -2.50 -539.735246 3 1 +0.0003 iter: 5 13:44:23 -3.52 -2.88 -539.700040 3 1 +0.0002 iter: 6 13:45:20 -4.53 -3.29 -539.702754 2 1 +0.0003 iter: 7 13:46:17 -4.65 -3.30 -539.697254 2 1 +0.0002 iter: 8 13:47:13 -5.22 -3.66 -539.696866 2 1 +0.0003 iter: 9 13:48:10 -5.46 -3.77 -539.696249 3 1 +0.0005 iter: 10 13:49:06 -5.68 -3.87 -539.697042 2 1 +0.0008 iter: 11 13:50:02 -6.19 -3.72 -539.696141 2 1 +0.0009 iter: 12 13:50:59 -6.43 -3.96 -539.696175 2 1 +0.0008 iter: 13 13:51:55 -6.36 -4.08 -539.696157 2 1 +0.0007 Converged after 13 iterations. Dipole moment: (-53.100576, -47.810389, -0.097990) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000539) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000006) 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, 0.000021) 9 O ( 0.000000, 0.000000, 0.000011) 10 O ( 0.000000, 0.000000, 0.000004) 11 O ( 0.000000, 0.000000, 0.000004) 12 O ( 0.000000, 0.000000, -0.000041) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000004) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000007) 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, 0.000005) 23 O ( 0.000000, 0.000000, 0.000011) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, 0.000012) 27 O ( 0.000000, 0.000000, 0.000005) 28 O ( 0.000000, 0.000000, 0.000007) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000006) 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, 0.000024) 38 O ( 0.000000, 0.000000, 0.000015) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000011) 42 O ( 0.000000, 0.000000, 0.000012) 43 O ( 0.000000, 0.000000, 0.000019) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000005) 48 Ru ( 0.000000, 0.000000, 0.000021) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, -0.000011) 51 Ru ( 0.000000, 0.000000, -0.000111) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, -0.000005) 54 Ru ( 0.000000, 0.000000, -0.000148) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, 0.000026) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, -0.000004) 59 Ru ( 0.000000, 0.000000, 0.000090) 60 Ru ( 0.000000, 0.000000, 0.000034) 61 Ru ( 0.000000, 0.000000, -0.000072) 62 Ru ( 0.000000, 0.000000, 0.000103) 63 Ru ( 0.000000, 0.000000, 0.000014) 64 Ru ( 0.000000, 0.000000, -0.000011) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, 0.000008) 67 Ru ( 0.000000, 0.000000, -0.000083) 68 Ru ( 0.000000, 0.000000, 0.000023) 69 Ru ( 0.000000, 0.000000, -0.000037) 70 O ( 0.000000, 0.000000, -0.000048) 71 O ( 0.000000, 0.000000, -0.000050) 72 O ( 0.000000, 0.000000, -0.000022) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000753) 75 O ( 0.000000, 0.000000, -0.000007) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.902759 Potential: -574.229712 External: +0.000000 XC: -398.025370 Entropy (-ST): -0.456767 Local: +24.884549 -------------------------- Free energy: -539.924540 Extrapolated: -539.696157 Dipole-layer corrected work functions: 5.705935, 6.003229 eV Spin contamination: 0.000943 electrons Fermi level: -5.85458 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92439 0.26719 -5.92437 0.26717 0 347 -5.91458 0.25617 -5.91456 0.25615 0 348 -5.88820 0.22068 -5.88807 0.22048 0 349 -5.79894 0.08245 -5.79895 0.08246 1 346 -5.92060 0.26309 -5.92059 0.26306 1 347 -5.87455 0.19951 -5.87450 0.19943 1 348 -5.85551 0.16822 -5.85551 0.16821 1 349 -5.82529 0.11920 -5.82527 0.11917 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00124 0.00281 -0.36241 1 O 0.00062 -0.00513 0.52474 2 O -0.46149 0.00662 -0.68184 3 O 0.46243 0.00471 -0.68229 4 O 0.00557 0.03200 -0.01653 5 O -0.02006 0.09862 0.41075 6 O -0.01431 0.00729 -0.01920 7 O 0.01088 0.00830 -0.03404 8 O 0.00330 -0.00725 0.04286 9 O 0.00476 0.04134 -0.04698 10 O 0.00024 -0.00144 -0.00236 11 O 0.00120 -0.00424 -0.00024 12 O 0.00934 -0.01773 0.01238 13 O 0.03398 0.01147 -0.00246 14 O -0.00356 0.00775 -0.30807 15 O 0.00281 -0.01267 0.51433 16 O -0.46743 -0.00355 -0.68964 17 O 0.46647 -0.00513 -0.68699 18 O 0.00074 0.00063 -0.03450 19 O -0.00256 0.00254 0.04158 20 O -0.00041 -0.01086 -0.04487 21 O -0.00028 -0.00744 -0.05506 22 O -0.00995 -0.00418 -0.03397 23 O 0.00924 0.01261 0.03835 24 O -0.00679 -0.00529 -0.01080 25 O 0.00036 -0.00748 -0.01222 26 O 0.00391 0.00193 0.01764 27 O 0.07184 -0.01709 -0.00777 28 O 0.03029 0.00053 -0.00587 29 O -0.00322 -0.02789 -0.36138 30 O -0.00373 0.01763 0.51796 31 O -0.45566 -0.00459 -0.69729 32 O 0.45578 -0.00216 -0.69690 33 O 0.00534 0.01127 -0.01235 34 O -0.01105 -0.18179 0.41620 35 O -0.01221 -0.00479 -0.03741 36 O 0.01200 -0.01418 -0.04023 37 O -0.00626 0.00001 -0.02519 38 O -0.01739 -0.00810 -0.04498 39 O -0.00586 -0.01568 -0.01220 40 O -0.00656 -0.01368 -0.00252 41 O -0.02461 0.01219 0.03128 42 O 0.02865 0.00739 -0.03513 43 O -0.01722 0.01441 -0.02257 44 O 0.00351 0.00140 1.36231 45 O 0.00162 0.00376 1.36544 46 O -0.00612 -0.00156 1.35567 47 Ru 0.00087 0.00155 1.69086 48 Ru -0.00672 -0.02730 -2.32599 49 Ru -0.00145 -0.02056 0.40337 50 Ru 0.01265 -0.07106 -0.40662 51 Ru 0.00208 -0.00101 -0.02738 52 Ru -0.00331 -0.02875 0.01718 53 Ru -0.02059 -0.00734 0.12551 54 Ru -0.01573 0.01337 -0.03280 55 Ru 0.00096 -0.00082 1.66420 56 Ru 0.00271 0.01568 -2.32708 57 Ru -0.01626 0.02060 0.41825 58 Ru 0.00892 0.11741 -0.33338 59 Ru 0.00199 0.00500 0.01014 60 Ru -0.00207 0.01134 0.00601 61 Ru -0.02409 -0.00681 -0.07652 62 Ru -0.01872 0.01324 0.01919 63 Ru -0.00092 0.00388 1.70074 64 Ru 0.00297 0.01502 -2.30134 65 Ru 0.00072 -0.03785 0.43813 66 Ru 0.01432 -0.01010 -0.39282 67 Ru 0.00399 -0.00239 0.01149 68 Ru 0.00073 -0.00599 0.01162 69 Ru -0.02724 -0.00804 -0.03326 70 O 0.00551 -0.01364 0.03077 71 O 0.00443 0.00358 0.14496 72 O 0.00185 0.01608 -0.17596 73 O 0.10737 0.00923 0.00149 74 Ni 0.00173 -0.00313 -0.02056 75 O -0.31636 0.17589 0.22896 76 H 0.11135 -0.02941 -0.07387 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195386 -0.000952 20.176994 ( 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 0.016566 0.024157 23.322554 ( 0.0000, 0.0000, 0.0000) 9 O 3.191167 0.010459 22.675684 ( 0.0000, 0.0000, 0.0000) 10 O 1.245053 1.560176 21.389518 ( 0.0000, 0.0000, 0.0000) 11 O 5.145955 1.559922 21.400329 ( 0.0000, 0.0000, 0.0000) 12 O -0.014859 0.052138 25.829643 ( 0.0000, 0.0000, 0.0000) 13 O 4.429002 1.532545 24.653580 ( 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 3.192570 3.111592 20.168739 ( 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 0.016160 3.054114 23.351377 ( 0.0000, 0.0000, 0.0000) 23 O 3.188121 3.087338 22.740795 ( 0.0000, 0.0000, 0.0000) 24 O 1.241302 4.652814 21.413380 ( 0.0000, 0.0000, 0.0000) 25 O 5.149549 4.648710 21.417711 ( 0.0000, 0.0000, 0.0000) 26 O 0.001302 3.091677 25.707954 ( 0.0000, 0.0000, 0.0000) 27 O 4.440586 4.646782 24.605930 ( 0.0000, 0.0000, 0.0000) 28 O 1.976997 4.706214 24.689288 ( 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 3.196347 6.207125 20.172751 ( 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 0.010136 6.155198 23.355348 ( 0.0000, 0.0000, 0.0000) 38 O 3.195439 6.191035 22.725339 ( 0.0000, 0.0000, 0.0000) 39 O 1.252165 7.756315 21.415517 ( 0.0000, 0.0000, 0.0000) 40 O 5.137113 7.758924 21.413015 ( 0.0000, 0.0000, 0.0000) 41 O -0.197990 6.263446 25.903773 ( 0.0000, 0.0000, 0.0000) 42 O 4.441633 7.826028 24.529493 ( 0.0000, 0.0000, 0.0000) 43 O 1.964881 7.789493 24.603463 ( 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 -0.001444 -0.013414 21.415859 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191385 1.543877 21.455157 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206979 -0.008541 24.899556 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006549 1.489026 24.668840 ( 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 -0.001700 3.107816 21.400504 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197811 4.658657 21.467822 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203647 3.131071 24.822464 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.011491 4.643906 24.605529 ( 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 -0.000311 6.220111 21.438660 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196620 7.763039 21.455846 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.207451 6.273288 24.819220 ( 0.0000, 0.0000, 0.0000) 70 O 3.334205 6.258855 26.527771 ( 0.0000, 0.0000, 0.0000) 71 O 3.209142 3.074733 26.551435 ( 0.0000, 0.0000, 0.0000) 72 O 3.227707 -0.061457 26.564048 ( 0.0000, 0.0000, 0.0000) 73 O 1.998788 1.523355 24.670844 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.008964 7.822068 24.610384 ( 0.0000, 0.0000, 1.1000) 75 O 0.460880 6.225165 27.172592 ( 0.0000, 0.0000, 0.0000) 76 H -0.192321 6.556334 27.745856 ( 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 13:54:33 -1.87 +inf -541.403054 36 1 +0.0002 iter: 2 13:55:30 -2.09 -2.07 -557.208761 4 1 +0.0004 iter: 3 13:56:26 -2.33 -1.47 -540.391404 3 1 +0.0002 iter: 4 13:57:23 -3.15 -2.25 -539.730897 4 1 +0.0004 iter: 5 13:58:19 -3.67 -2.62 -539.683425 3 1 +0.0004 iter: 6 13:59:16 -3.53 -2.73 -539.612192 3 1 +0.0006 iter: 7 14:00:12 -3.86 -2.91 -539.607118 2 1 +0.0005 iter: 8 14:01:09 -3.99 -2.96 -539.725557 3 1 +0.0007 iter: 9 14:02:05 -4.28 -2.46 -539.596537 2 1 +0.0006 iter: 10 14:03:01 -4.52 -2.92 -539.589338 3 1 +0.0007 iter: 11 14:03:58 -4.40 -3.00 -539.581531 3 1 +0.0010 iter: 12 14:04:54 -4.42 -3.20 -539.579919 3 1 +0.0012 iter: 13 14:05:51 -4.62 -3.20 -539.582110 3 1 +0.0010 iter: 14 14:06:47 -5.15 -3.15 -539.577698 2 1 +0.0010 iter: 15 14:07:44 -4.58 -3.35 -539.579279 3 1 +0.0012 iter: 16 14:08:40 -4.22 -3.25 -539.578399 3 1 +0.0012 iter: 17 14:09:37 -4.44 -3.28 -539.574691 3 1 +0.0014 iter: 18 14:10:33 -4.71 -3.59 -539.576239 3 1 +0.0013 iter: 19 14:11:29 -4.96 -3.45 -539.574487 2 1 +0.0015 iter: 20 14:12:26 -5.34 -3.73 -539.574628 2 1 +0.0008 iter: 21 14:13:22 -5.42 -3.73 -539.574097 2 1 +0.0003 iter: 22 14:14:19 -5.67 -3.78 -539.574316 2 1 +0.0002 iter: 23 14:15:15 -5.80 -3.86 -539.574058 2 1 +0.0002 iter: 24 14:16:12 -5.95 -3.82 -539.574151 2 1 +0.0002 iter: 25 14:17:08 -6.27 -4.01 -539.574064 2 1 +0.0002 Converged after 25 iterations. Dipole moment: (-53.133480, -48.788688, -0.109784) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000196) 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, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000004) 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, 0.000008) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000050) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 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, -0.000005) 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, 0.000006) 23 O ( 0.000000, 0.000000, 0.000007) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000015) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000002) 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, -0.000004) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000015) 38 O ( 0.000000, 0.000000, 0.000008) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000007) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, 0.000009) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, -0.000005) 51 Ru ( 0.000000, 0.000000, -0.000039) 52 Ru ( 0.000000, 0.000000, -0.000008) 53 Ru ( 0.000000, 0.000000, 0.000009) 54 Ru ( 0.000000, 0.000000, -0.000128) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000075) 60 Ru ( 0.000000, 0.000000, 0.000016) 61 Ru ( 0.000000, 0.000000, -0.000040) 62 Ru ( 0.000000, 0.000000, 0.000101) 63 Ru ( 0.000000, 0.000000, 0.000008) 64 Ru ( 0.000000, 0.000000, 0.000005) 65 Ru ( 0.000000, 0.000000, -0.000007) 66 Ru ( 0.000000, 0.000000, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000049) 68 Ru ( 0.000000, 0.000000, 0.000019) 69 Ru ( 0.000000, 0.000000, -0.000029) 70 O ( 0.000000, 0.000000, -0.000031) 71 O ( 0.000000, 0.000000, -0.000030) 72 O ( 0.000000, 0.000000, -0.000005) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000319) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.855762 Potential: -574.647183 External: +0.000000 XC: -398.480191 Entropy (-ST): -0.456454 Local: +24.925775 -------------------------- Free energy: -539.802291 Extrapolated: -539.574064 Dipole-layer corrected work functions: 5.706260, 6.039335 eV Spin contamination: 0.000592 electrons Fermi level: -5.87280 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.94576 0.27048 -5.94577 0.27049 0 347 -5.93111 0.25416 -5.93111 0.25416 0 348 -5.90526 0.21894 -5.90519 0.21884 0 349 -5.81410 0.07872 -5.81410 0.07872 1 346 -5.93715 0.26122 -5.93715 0.26122 1 347 -5.89669 0.20575 -5.89667 0.20571 1 348 -5.87216 0.16561 -5.87216 0.16561 1 349 -5.84370 0.11950 -5.84370 0.11950 No gap Forces in eV/Ang: 0 O -0.00192 0.00729 -0.36010 1 O 0.00075 -0.00020 0.52983 2 O -0.46108 0.00630 -0.67986 3 O 0.46137 0.00438 -0.67983 4 O -0.01140 -0.07588 0.06089 5 O -0.01810 0.10923 0.39402 6 O -0.01032 0.00839 -0.03288 7 O 0.00624 0.00940 -0.04805 8 O 0.03445 0.02999 -0.19231 9 O -0.03771 -0.15799 0.06788 10 O -0.02552 -0.02680 0.01370 11 O 0.02046 0.00162 0.00639 12 O 0.03445 0.08253 -0.16483 13 O -0.08395 -0.10743 -0.01425 14 O -0.00332 0.00524 -0.30715 15 O 0.00227 -0.01222 0.50913 16 O -0.46581 -0.00320 -0.68783 17 O 0.46460 -0.00495 -0.68476 18 O 0.01089 -0.04419 0.10544 19 O -0.00405 -0.00405 0.04937 20 O 0.00771 -0.01146 -0.06391 21 O -0.00897 -0.00771 -0.07495 22 O 0.02705 0.08059 0.16770 23 O -0.02040 -0.02529 -0.02260 24 O 0.02645 0.02495 0.00688 25 O -0.00874 0.04500 0.00539 26 O 0.05977 0.01566 -0.08267 27 O -0.24747 0.20624 0.06544 28 O -0.09240 -0.08453 -0.03888 29 O -0.00330 -0.02581 -0.36000 30 O -0.00375 0.01641 0.53013 31 O -0.45284 -0.00497 -0.69519 32 O 0.45367 -0.00239 -0.69463 33 O -0.00056 -0.00369 0.08621 34 O -0.01266 -0.18246 0.42729 35 O -0.01031 0.00007 -0.04305 36 O 0.00964 -0.00968 -0.04506 37 O -0.01211 -0.05608 0.13206 38 O -0.03157 0.06653 0.13636 39 O 0.02375 0.04226 -0.00088 40 O 0.02763 0.02939 -0.01028 41 O -0.09401 0.07737 0.07544 42 O -0.19079 -0.07035 -0.04430 43 O 0.13615 -0.01488 -0.04050 44 O 0.00274 0.00123 1.35169 45 O 0.00027 0.00167 1.35725 46 O -0.00715 -0.00200 1.34532 47 Ru 0.00136 0.00224 1.70616 48 Ru -0.00492 -0.03122 -2.33495 49 Ru -0.00040 -0.01645 0.38896 50 Ru 0.01255 -0.06241 -0.40690 51 Ru -0.01493 -0.06741 0.10674 52 Ru 0.01848 0.23210 -0.13724 53 Ru 0.21979 -0.00147 -1.03527 54 Ru 0.14348 -0.12826 0.23485 55 Ru 0.00102 -0.00063 1.67717 56 Ru 0.00484 0.01787 -2.33909 57 Ru -0.01526 0.03202 0.41268 58 Ru 0.00860 0.11863 -0.33272 59 Ru -0.00629 -0.00924 -0.13873 60 Ru 0.00959 -0.14293 -0.23156 61 Ru 0.28934 0.04214 1.02387 62 Ru 0.15708 -0.04467 0.04942 63 Ru -0.00081 0.00369 1.71405 64 Ru 0.00318 0.01472 -2.31720 65 Ru -0.00086 -0.03846 0.41130 66 Ru 0.01325 -0.02380 -0.39423 67 Ru -0.03351 -0.03801 -0.09886 68 Ru 0.00957 0.13410 -0.14592 69 Ru 0.17264 -0.01502 0.37529 70 O -0.03949 0.00712 -0.41037 71 O -0.02245 0.03953 -0.85596 72 O 0.00500 -0.05154 1.06704 73 O -0.37655 -0.02141 -0.05324 74 Ni -0.01522 0.06606 0.07462 75 O 2.22171 -1.10566 -1.83379 76 H -2.13904 1.05803 1.58748 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195396 -0.004743 20.179583 ( 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 0.018119 0.025656 23.314219 ( 0.0000, 0.0000, 0.0000) 9 O 3.189390 0.003051 22.681303 ( 0.0000, 0.0000, 0.0000) 10 O 1.243569 1.558751 21.389871 ( 0.0000, 0.0000, 0.0000) 11 O 5.146860 1.560140 21.400747 ( 0.0000, 0.0000, 0.0000) 12 O -0.013312 0.053874 25.824000 ( 0.0000, 0.0000, 0.0000) 13 O 4.426568 1.528889 24.653385 ( 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 3.192736 3.109241 20.174363 ( 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 0.016284 3.059042 23.358335 ( 0.0000, 0.0000, 0.0000) 23 O 3.187246 3.085333 22.738429 ( 0.0000, 0.0000, 0.0000) 24 O 1.242218 4.653979 21.413089 ( 0.0000, 0.0000, 0.0000) 25 O 5.149409 4.651052 21.417371 ( 0.0000, 0.0000, 0.0000) 26 O 0.003139 3.092016 25.707222 ( 0.0000, 0.0000, 0.0000) 27 O 4.430518 4.657137 24.608855 ( 0.0000, 0.0000, 0.0000) 28 O 1.974992 4.699707 24.687484 ( 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 3.196733 6.207370 20.177624 ( 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 0.008844 6.151418 23.361500 ( 0.0000, 0.0000, 0.0000) 38 O 3.193063 6.194235 22.730989 ( 0.0000, 0.0000, 0.0000) 39 O 1.253107 7.757579 21.414808 ( 0.0000, 0.0000, 0.0000) 40 O 5.138285 7.759678 21.412544 ( 0.0000, 0.0000, 0.0000) 41 O -0.198024 6.265163 25.899868 ( 0.0000, 0.0000, 0.0000) 42 O 4.436098 7.820527 24.528598 ( 0.0000, 0.0000, 0.0000) 43 O 1.970882 7.787767 24.601516 ( 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 -0.001788 -0.014615 21.417619 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191478 1.548180 21.453412 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210201 -0.009259 24.890901 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009434 1.486958 24.673747 ( 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 -0.001843 3.107953 21.398175 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197792 4.655926 21.463046 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208570 3.132043 24.834922 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013876 4.643517 24.606259 ( 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 -0.000856 6.219410 21.437396 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196624 7.765726 21.453276 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209139 6.273988 24.822907 ( 0.0000, 0.0000, 0.0000) 70 O 3.334676 6.259932 26.521757 ( 0.0000, 0.0000, 0.0000) 71 O 3.207844 3.075024 26.538975 ( 0.0000, 0.0000, 0.0000) 72 O 3.228045 -0.061843 26.580468 ( 0.0000, 0.0000, 0.0000) 73 O 1.984981 1.523134 24.669129 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.008967 7.824164 24.611892 ( 0.0000, 0.0000, 1.1000) 75 O 0.489373 6.215567 27.154837 ( 0.0000, 0.0000, 0.0000) 76 H -0.205156 6.563466 27.752332 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:19:37 -1.96 +inf -540.276317 4 1 +0.0004 iter: 2 14:20:33 -2.66 -2.33 -540.319995 3 1 +0.0002 iter: 3 14:21:30 -2.91 -2.26 -541.730394 3 1 +0.0007 iter: 4 14:22:26 -3.17 -1.91 -539.843821 3 1 +0.0005 iter: 5 14:23:22 -3.79 -2.64 -539.775226 3 1 +0.0006 iter: 6 14:24:19 -3.69 -2.88 -539.739818 3 1 +0.0007 iter: 7 14:25:15 -3.87 -2.90 -539.724229 3 1 +0.0007 iter: 8 14:26:11 -4.27 -3.09 -539.735658 3 1 +0.0009 iter: 9 14:27:08 -4.42 -2.84 -539.712745 3 1 +0.0008 iter: 10 14:28:04 -4.23 -3.11 -539.711302 3 1 +0.0008 iter: 11 14:29:01 -4.41 -3.05 -539.706500 3 1 +0.0009 iter: 12 14:29:57 -4.72 -3.15 -539.708067 3 1 +0.0010 iter: 13 14:30:53 -4.45 -3.08 -539.703183 3 1 +0.0008 iter: 14 14:31:50 -4.59 -3.13 -539.699709 2 1 +0.0006 iter: 15 14:32:46 -4.60 -3.33 -539.700212 3 1 +0.0010 iter: 16 14:33:43 -4.42 -3.20 -539.697952 3 1 +0.0011 iter: 17 14:34:39 -4.70 -3.40 -539.698250 2 1 +0.0008 iter: 18 14:35:36 -5.04 -3.32 -539.697425 2 1 +0.0002 iter: 19 14:36:32 -5.08 -3.60 -539.697276 2 1 +0.0005 iter: 20 14:37:28 -5.11 -3.49 -539.697064 3 1 +0.0006 iter: 21 14:38:25 -4.93 -3.62 -539.697017 2 1 +0.0006 iter: 22 14:39:21 -5.22 -3.55 -539.697010 2 1 +0.0007 iter: 23 14:40:18 -5.55 -3.75 -539.696871 2 1 +0.0005 iter: 24 14:41:14 -5.49 -3.59 -539.696811 2 1 +0.0006 iter: 25 14:42:11 -5.49 -3.75 -539.696739 2 1 +0.0006 iter: 26 14:43:07 -5.58 -3.70 -539.697029 2 1 +0.0008 iter: 27 14:44:03 -6.23 -3.82 -539.696719 2 1 +0.0003 iter: 28 14:45:00 -6.00 -3.76 -539.696930 2 1 +0.0003 iter: 29 14:45:56 -5.90 -3.86 -539.696793 2 1 +0.0004 iter: 30 14:46:53 -6.01 -3.92 -539.696950 2 1 +0.0004 iter: 31 14:47:49 -6.25 -3.85 -539.696558 2 1 +0.0004 iter: 32 14:48:45 -6.29 -3.75 -539.696600 2 1 +0.0005 iter: 33 14:49:42 -5.83 -3.96 -539.696489 3 1 +0.0003 iter: 34 14:50:38 -5.61 -3.96 -539.696600 3 1 +0.0003 iter: 35 14:51:35 -6.04 -3.96 -539.696303 2 1 +0.0004 iter: 36 14:52:31 -5.87 -3.89 -539.696495 2 1 +0.0005 iter: 37 14:53:27 -5.50 -3.99 -539.696445 2 1 +0.0005 iter: 38 14:54:24 -5.56 -3.99 -539.696615 2 1 +0.0006 iter: 39 14:55:20 -6.39 -3.87 -539.696111 2 1 +0.0006 iter: 40 14:56:17 -6.15 -3.84 -539.696338 2 1 +0.0007 iter: 41 14:57:13 -6.34 -4.03 -539.696351 2 1 +0.0008 Converged after 41 iterations. Dipole moment: (-53.096117, -47.923117, -0.095457) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000622) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000004) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000014) 9 O ( 0.000000, 0.000000, 0.000006) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000051) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000005) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000005) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000007) 23 O ( 0.000000, 0.000000, 0.000007) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000007) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000004) 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, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000018) 38 O ( 0.000000, 0.000000, 0.000008) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000017) 42 O ( 0.000000, 0.000000, 0.000009) 43 O ( 0.000000, 0.000000, 0.000014) 44 O ( 0.000000, 0.000000, 0.000009) 45 O ( 0.000000, 0.000000, 0.000010) 46 O ( 0.000000, 0.000000, 0.000010) 47 Ru ( 0.000000, 0.000000, 0.000006) 48 Ru ( 0.000000, 0.000000, 0.000040) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, -0.000098) 52 Ru ( 0.000000, 0.000000, -0.000007) 53 Ru ( 0.000000, 0.000000, 0.000020) 54 Ru ( 0.000000, 0.000000, -0.000187) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, 0.000050) 57 Ru ( 0.000000, 0.000000, -0.000012) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000090) 60 Ru ( 0.000000, 0.000000, 0.000018) 61 Ru ( 0.000000, 0.000000, -0.000039) 62 Ru ( 0.000000, 0.000000, 0.000094) 63 Ru ( 0.000000, 0.000000, 0.000016) 64 Ru ( 0.000000, 0.000000, 0.000038) 65 Ru ( 0.000000, 0.000000, -0.000005) 66 Ru ( 0.000000, 0.000000, 0.000009) 67 Ru ( 0.000000, 0.000000, -0.000075) 68 Ru ( 0.000000, 0.000000, 0.000017) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000019) 71 O ( 0.000000, 0.000000, -0.000027) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, -0.000002) 74 Ni ( 0.000000, 0.000000, 0.000605) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.971022 Potential: -574.246002 External: +0.000000 XC: -398.100843 Entropy (-ST): -0.456635 Local: +24.907789 -------------------------- Free energy: -539.924668 Extrapolated: -539.696351 Dipole-layer corrected work functions: 5.703961, 5.993569 eV Spin contamination: 0.000743 electrons Fermi level: -5.84876 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.91859 0.26721 -5.91857 0.26718 0 347 -5.90910 0.25657 -5.90906 0.25652 0 348 -5.88164 0.21956 -5.88152 0.21939 0 349 -5.79286 0.08212 -5.79286 0.08212 1 346 -5.91525 0.26360 -5.91521 0.26355 1 347 -5.86882 0.19965 -5.86877 0.19958 1 348 -5.84984 0.16846 -5.84983 0.16843 1 349 -5.81925 0.11886 -5.81923 0.11883 Gap: 0.031 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00139 0.00364 -0.35899 1 O 0.00070 -0.00433 0.52836 2 O -0.45623 0.00670 -0.67767 3 O 0.45708 0.00475 -0.67815 4 O 0.00172 0.01233 -0.00863 5 O -0.01957 0.09900 0.40298 6 O -0.01275 0.00715 -0.02282 7 O 0.00925 0.00798 -0.03752 8 O 0.01403 0.00370 0.00505 9 O -0.00491 0.00004 -0.01555 10 O -0.00044 0.00122 0.00471 11 O 0.00308 0.00178 0.00079 12 O 0.02123 0.01316 -0.03558 13 O 0.01627 -0.00801 0.00329 14 O -0.00352 0.00803 -0.30656 15 O 0.00280 -0.01261 0.51733 16 O -0.46194 -0.00360 -0.68572 17 O 0.46094 -0.00519 -0.68301 18 O 0.00007 -0.00393 -0.00503 19 O -0.00262 0.00096 0.04503 20 O 0.00108 -0.01034 -0.04919 21 O -0.00187 -0.00686 -0.05935 22 O 0.01129 -0.00280 -0.00236 23 O 0.00008 0.01090 0.00833 24 O -0.00069 -0.00540 -0.00566 25 O -0.00151 -0.00442 -0.01067 26 O 0.03006 -0.00224 -0.00766 27 O 0.01524 0.01030 0.01289 28 O 0.01167 -0.00583 0.00937 29 O -0.00323 -0.02866 -0.35899 30 O -0.00380 0.01772 0.52262 31 O -0.45018 -0.00470 -0.69362 32 O 0.45033 -0.00227 -0.69318 33 O 0.00245 0.00975 -0.00473 34 O -0.01176 -0.18228 0.42073 35 O -0.01226 -0.00340 -0.03702 36 O 0.01210 -0.01280 -0.03930 37 O -0.00427 -0.00517 -0.00255 38 O -0.01555 0.00680 -0.01426 39 O 0.00243 -0.00226 -0.00587 40 O -0.00523 -0.00466 -0.00167 41 O 0.03876 -0.01251 -0.03577 42 O -0.01164 0.00092 -0.05124 43 O -0.00021 0.01452 -0.04330 44 O 0.00349 0.00118 1.35655 45 O 0.00152 0.00347 1.36154 46 O -0.00648 -0.00137 1.35073 47 Ru 0.00094 0.00180 1.70040 48 Ru -0.00648 -0.02765 -2.31222 49 Ru -0.00140 -0.02339 0.39871 50 Ru 0.01256 -0.07188 -0.40657 51 Ru 0.00411 -0.00974 0.00525 52 Ru -0.00227 0.03347 -0.00220 53 Ru 0.00982 -0.01789 -0.06651 54 Ru 0.03402 -0.00272 0.01397 55 Ru 0.00101 -0.00089 1.67308 56 Ru 0.00298 0.01611 -2.31314 57 Ru -0.01589 0.02132 0.40784 58 Ru 0.00865 0.11864 -0.33267 59 Ru 0.00324 0.00135 -0.01184 60 Ru -0.00362 -0.02420 -0.02257 61 Ru -0.00271 0.01540 0.12148 62 Ru 0.03188 0.01972 0.02400 63 Ru -0.00094 0.00378 1.70985 64 Ru 0.00298 0.01459 -2.28863 65 Ru 0.00087 -0.03637 0.43087 66 Ru 0.01401 -0.01027 -0.39126 67 Ru -0.00261 -0.00976 -0.00667 68 Ru -0.00277 0.01415 0.00302 69 Ru 0.00372 -0.01202 0.01777 70 O -0.02601 -0.02695 -0.06276 71 O -0.00885 0.01499 -0.07026 72 O 0.00224 0.01200 0.01190 73 O 0.03382 0.00785 0.00336 74 Ni 0.00499 -0.00629 -0.01948 75 O 0.00762 0.00823 -0.12362 76 H -0.07265 0.05719 0.05576 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195440 -0.004770 20.179576 ( 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 0.018387 0.025790 23.313888 ( 0.0000, 0.0000, 0.0000) 9 O 3.189244 0.002693 22.681407 ( 0.0000, 0.0000, 0.0000) 10 O 1.243486 1.558699 21.389957 ( 0.0000, 0.0000, 0.0000) 11 O 5.146946 1.560181 21.400793 ( 0.0000, 0.0000, 0.0000) 12 O -0.012933 0.054077 25.823241 ( 0.0000, 0.0000, 0.0000) 13 O 4.426694 1.528613 24.653447 ( 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 3.192742 3.109053 20.174605 ( 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 0.016398 3.059303 23.358625 ( 0.0000, 0.0000, 0.0000) 23 O 3.187219 3.085356 22.738355 ( 0.0000, 0.0000, 0.0000) 24 O 1.242248 4.653958 21.412980 ( 0.0000, 0.0000, 0.0000) 25 O 5.149386 4.651114 21.417192 ( 0.0000, 0.0000, 0.0000) 26 O 0.003631 3.091990 25.707171 ( 0.0000, 0.0000, 0.0000) 27 O 4.430276 4.657804 24.609196 ( 0.0000, 0.0000, 0.0000) 28 O 1.975073 4.699242 24.687551 ( 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 3.196801 6.207537 20.177812 ( 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 0.008710 6.151130 23.361769 ( 0.0000, 0.0000, 0.0000) 38 O 3.192679 6.194491 22.731011 ( 0.0000, 0.0000, 0.0000) 39 O 1.253185 7.757595 21.414677 ( 0.0000, 0.0000, 0.0000) 40 O 5.138267 7.759633 21.412507 ( 0.0000, 0.0000, 0.0000) 41 O -0.197316 6.265057 25.898992 ( 0.0000, 0.0000, 0.0000) 42 O 4.435737 7.820250 24.527825 ( 0.0000, 0.0000, 0.0000) 43 O 1.971120 7.787892 24.600797 ( 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 -0.001737 -0.014760 21.417721 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191434 1.548695 21.453432 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210323 -0.009555 24.890202 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009965 1.486952 24.673971 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001805 3.107989 21.398029 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197728 4.655554 21.462692 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208555 3.132289 24.836446 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014338 4.643808 24.606639 ( 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 -0.000893 6.219261 21.437342 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196572 7.765956 21.453329 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209111 6.273857 24.823011 ( 0.0000, 0.0000, 0.0000) 70 O 3.334350 6.259615 26.520838 ( 0.0000, 0.0000, 0.0000) 71 O 3.207662 3.075212 26.537946 ( 0.0000, 0.0000, 0.0000) 72 O 3.228086 -0.061656 26.580862 ( 0.0000, 0.0000, 0.0000) 73 O 1.984866 1.523241 24.669132 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009062 7.824139 24.611617 ( 0.0000, 0.0000, 1.1000) 75 O 0.489618 6.215944 27.153288 ( 0.0000, 0.0000, 0.0000) 76 H -0.205279 6.563909 27.752254 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:59:43 -3.38 +inf -541.635274 2 1 +0.0014 iter: 2 15:00:39 -1.90 -1.91 -574.491307 4 1 +0.0021 iter: 3 15:01:36 -2.26 -1.36 -540.381192 4 1 +0.0007 iter: 4 15:02:32 -2.89 -2.26 -539.857992 2 1 +0.0010 iter: 5 15:03:28 -3.05 -2.57 -539.726075 3 1 +0.0014 iter: 6 15:04:25 -4.13 -2.86 -539.707357 3 1 +0.0014 iter: 7 15:05:21 -4.32 -3.25 -539.698098 3 1 +0.0017 iter: 8 15:06:18 -5.12 -3.47 -539.697773 2 1 +0.0018 iter: 9 15:07:14 -5.40 -3.82 -539.697376 2 1 +0.0018 iter: 10 15:08:11 -5.73 -3.79 -539.697545 2 1 +0.0020 iter: 11 15:09:07 -6.08 -3.84 -539.697087 2 1 +0.0016 iter: 12 15:10:04 -6.43 -4.00 -539.697032 2 1 +0.0006 Converged after 12 iterations. Dipole moment: (-53.223118, -47.903091, -0.095162) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000512) 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, -0.000002) 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, 0.000016) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000020) 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, -0.000002) 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, 0.000003) 23 O ( 0.000000, 0.000000, 0.000005) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000012) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000016) 38 O ( 0.000000, 0.000000, 0.000008) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000014) 42 O ( 0.000000, 0.000000, 0.000010) 43 O ( 0.000000, 0.000000, 0.000016) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000007) 46 O ( 0.000000, 0.000000, -0.000006) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, -0.000015) 49 Ru ( 0.000000, 0.000000, -0.000007) 50 Ru ( 0.000000, 0.000000, -0.000008) 51 Ru ( 0.000000, 0.000000, -0.000086) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, 0.000006) 54 Ru ( 0.000000, 0.000000, -0.000110) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000025) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, -0.000004) 59 Ru ( 0.000000, 0.000000, 0.000072) 60 Ru ( 0.000000, 0.000000, 0.000025) 61 Ru ( 0.000000, 0.000000, -0.000029) 62 Ru ( 0.000000, 0.000000, 0.000053) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, -0.000009) 66 Ru ( 0.000000, 0.000000, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000066) 68 Ru ( 0.000000, 0.000000, 0.000030) 69 Ru ( 0.000000, 0.000000, -0.000012) 70 O ( 0.000000, 0.000000, -0.000015) 71 O ( 0.000000, 0.000000, -0.000022) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000698) 75 O ( 0.000000, 0.000000, -0.000004) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.916596 Potential: -574.178459 External: +0.000000 XC: -398.062503 Entropy (-ST): -0.456208 Local: +24.855438 -------------------------- Free energy: -539.925136 Extrapolated: -539.697032 Dipole-layer corrected work functions: 5.708270, 5.996984 eV Spin contamination: 0.000657 electrons Fermi level: -5.85263 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92253 0.26730 -5.92251 0.26727 0 347 -5.91291 0.25651 -5.91292 0.25652 0 348 -5.88604 0.22037 -5.88591 0.22018 0 349 -5.79683 0.08225 -5.79683 0.08226 1 346 -5.91897 0.26344 -5.91899 0.26346 1 347 -5.87258 0.19948 -5.87253 0.19940 1 348 -5.85403 0.16900 -5.85402 0.16899 1 349 -5.82315 0.11892 -5.82313 0.11888 Gap: 0.031 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00140 0.00372 -0.38352 1 O 0.00071 -0.00507 0.52400 2 O -0.46527 0.00657 -0.67902 3 O 0.46622 0.00469 -0.67945 4 O 0.00520 -0.01577 0.00132 5 O -0.02012 0.09900 0.40263 6 O -0.01569 0.00736 -0.01817 7 O 0.01233 0.00854 -0.03294 8 O 0.00908 -0.00237 -0.02343 9 O -0.00686 -0.02520 0.01872 10 O -0.00638 -0.00453 -0.00022 11 O 0.00560 0.00138 0.00493 12 O 0.01474 0.00413 -0.03652 13 O -0.00618 -0.02462 -0.01383 14 O -0.00358 0.00781 -0.32975 15 O 0.00267 -0.01274 0.51657 16 O -0.47134 -0.00349 -0.68661 17 O 0.47038 -0.00514 -0.68405 18 O 0.00053 -0.01378 0.02460 19 O -0.00285 0.00072 0.05365 20 O -0.00126 -0.01093 -0.04403 21 O 0.00049 -0.00721 -0.05413 22 O -0.01523 0.03464 0.01381 23 O 0.00568 -0.01103 -0.04113 24 O 0.00170 0.00265 -0.00728 25 O 0.00120 0.01209 -0.00624 26 O 0.00699 -0.00261 0.02050 27 O -0.03057 0.04807 -0.00209 28 O -0.01569 -0.03666 -0.02990 29 O -0.00370 -0.02937 -0.38262 30 O -0.00369 0.01832 0.51918 31 O -0.45915 -0.00454 -0.69408 32 O 0.45935 -0.00217 -0.69365 33 O 0.00672 0.00562 0.01204 34 O -0.01004 -0.18146 0.42517 35 O -0.01329 -0.00442 -0.03662 36 O 0.01290 -0.01383 -0.03948 37 O -0.00746 -0.02508 0.02161 38 O -0.03256 0.01513 -0.00838 39 O 0.00318 0.00575 -0.01420 40 O 0.00461 0.00007 -0.00327 41 O 0.01830 0.06303 0.00446 42 O -0.03843 -0.01458 -0.01352 43 O 0.01633 0.01221 -0.01112 44 O 0.00320 0.00136 1.37254 45 O 0.00123 0.00342 1.37496 46 O -0.00582 -0.00170 1.36492 47 Ru 0.00090 0.00155 1.66193 48 Ru -0.00659 -0.02685 -2.32428 49 Ru -0.00084 -0.01905 0.40508 50 Ru 0.01245 -0.07127 -0.40396 51 Ru -0.00301 0.00546 -0.01058 52 Ru 0.00407 -0.00997 -0.00212 53 Ru 0.00993 -0.00205 -0.03241 54 Ru -0.00618 -0.00354 0.00657 55 Ru 0.00098 -0.00082 1.63484 56 Ru 0.00283 0.01507 -2.32546 57 Ru -0.01588 0.02003 0.41666 58 Ru 0.00871 0.11784 -0.33276 59 Ru -0.00619 -0.00109 -0.00075 60 Ru 0.00067 0.00683 -0.00257 61 Ru 0.01707 -0.00737 0.02583 62 Ru -0.01548 -0.01323 0.00105 63 Ru -0.00083 0.00408 1.67175 64 Ru 0.00297 0.01493 -2.29986 65 Ru 0.00141 -0.03782 0.43576 66 Ru 0.01413 -0.01224 -0.39177 67 Ru -0.00274 -0.00194 -0.00341 68 Ru 0.00073 -0.00127 -0.01419 69 Ru 0.01780 0.00733 0.00851 70 O 0.00823 0.01655 -0.02346 71 O 0.00104 -0.00672 -0.04615 72 O 0.00507 -0.00583 0.07660 73 O -0.03408 0.00261 -0.01728 74 Ni 0.00075 0.01236 -0.00351 75 O 0.11689 -0.01005 -0.06830 76 H -0.06766 0.05423 0.01896 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195827 -0.005571 20.179756 ( 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 0.020110 0.026369 23.310988 ( 0.0000, 0.0000, 0.0000) 9 O 3.188152 -0.000334 22.682831 ( 0.0000, 0.0000, 0.0000) 10 O 1.242738 1.558097 21.390327 ( 0.0000, 0.0000, 0.0000) 11 O 5.147617 1.560379 21.401165 ( 0.0000, 0.0000, 0.0000) 12 O -0.010519 0.055166 25.818159 ( 0.0000, 0.0000, 0.0000) 13 O 4.427092 1.526263 24.653250 ( 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 3.192801 3.107497 20.176794 ( 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 0.016433 3.062089 23.360945 ( 0.0000, 0.0000, 0.0000) 23 O 3.187205 3.085006 22.736917 ( 0.0000, 0.0000, 0.0000) 24 O 1.242529 4.654074 21.412125 ( 0.0000, 0.0000, 0.0000) 25 O 5.149273 4.652012 21.416035 ( 0.0000, 0.0000, 0.0000) 26 O 0.006328 3.091848 25.707625 ( 0.0000, 0.0000, 0.0000) 27 O 4.427515 4.663516 24.610969 ( 0.0000, 0.0000, 0.0000) 28 O 1.975036 4.695174 24.686616 ( 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 3.197394 6.208581 20.179540 ( 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 0.007640 6.148651 23.364228 ( 0.0000, 0.0000, 0.0000) 38 O 3.189550 6.196463 22.731331 ( 0.0000, 0.0000, 0.0000) 39 O 1.253720 7.757866 21.413460 ( 0.0000, 0.0000, 0.0000) 40 O 5.138416 7.759418 21.412145 ( 0.0000, 0.0000, 0.0000) 41 O -0.193875 6.266774 25.895216 ( 0.0000, 0.0000, 0.0000) 42 O 4.432513 7.817808 24.523576 ( 0.0000, 0.0000, 0.0000) 43 O 1.973395 7.788661 24.596782 ( 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 -0.001651 -0.015469 21.417798 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191358 1.551062 21.453244 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211511 -0.011052 24.886229 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012354 1.486612 24.675581 ( 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 -0.001824 3.108204 21.396997 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197460 4.653770 21.460200 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209641 3.133226 24.844804 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.016027 4.644787 24.608519 ( 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 -0.001195 6.218399 21.436850 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196402 7.767369 21.452737 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209527 6.273530 24.823682 ( 0.0000, 0.0000, 0.0000) 70 O 3.333359 6.258735 26.515747 ( 0.0000, 0.0000, 0.0000) 71 O 3.206719 3.075925 26.531779 ( 0.0000, 0.0000, 0.0000) 72 O 3.228521 -0.060886 26.585439 ( 0.0000, 0.0000, 0.0000) 73 O 1.982371 1.523882 24.668366 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009489 7.824710 24.610367 ( 0.0000, 0.0000, 1.1000) 75 O 0.493876 6.218273 27.145169 ( 0.0000, 0.0000, 0.0000) 76 H -0.207575 6.567660 27.751847 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:12:33 -2.66 +inf -540.591644 3 1 +0.0014 iter: 2 15:13:30 -2.25 -2.10 -553.455800 3 1 +0.0009 iter: 3 15:14:26 -2.50 -1.57 -539.912805 3 1 +0.0009 iter: 4 15:15:23 -3.05 -2.49 -539.723500 3 1 +0.0012 iter: 5 15:16:19 -3.53 -2.88 -539.695111 2 1 +0.0013 iter: 6 15:17:16 -4.27 -3.24 -539.696482 2 1 +0.0014 iter: 7 15:18:12 -4.35 -3.12 -539.691203 3 1 +0.0015 iter: 8 15:19:09 -5.20 -3.20 -539.688838 3 1 +0.0017 iter: 9 15:20:05 -5.43 -3.51 -539.688500 3 1 +0.0016 iter: 10 15:21:02 -5.51 -3.52 -539.688315 3 1 +0.0019 iter: 11 15:21:58 -5.76 -3.55 -539.687863 2 1 +0.0009 iter: 12 15:22:55 -5.73 -3.44 -539.689011 3 1 +0.0007 iter: 13 15:23:51 -5.59 -3.44 -539.687568 3 1 +0.0010 iter: 14 15:24:48 -5.45 -3.73 -539.687418 3 1 +0.0012 iter: 15 15:25:45 -5.36 -3.72 -539.687245 3 1 +0.0011 iter: 16 15:26:41 -5.43 -3.92 -539.686929 3 1 +0.0014 iter: 17 15:27:38 -6.31 -3.96 -539.687309 2 1 +0.0011 iter: 18 15:28:34 -6.12 -3.88 -539.686875 2 1 +0.0009 iter: 19 15:29:31 -5.89 -3.94 -539.686810 2 1 +0.0009 iter: 20 15:30:27 -5.92 -4.20 -539.686819 2 1 +0.0010 iter: 21 15:31:24 -6.34 -4.24 -539.686845 2 1 +0.0012 Converged after 21 iterations. Dipole moment: (-53.747239, -47.619902, -0.086555) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000899) 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, -0.000002) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000024) 9 O ( 0.000000, 0.000000, 0.000008) 10 O ( 0.000000, 0.000000, 0.000005) 11 O ( 0.000000, 0.000000, 0.000005) 12 O ( 0.000000, 0.000000, -0.000026) 13 O ( 0.000000, 0.000000, -0.000002) 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, 0.000000) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000003) 23 O ( 0.000000, 0.000000, 0.000004) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, 0.000002) 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, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000004) 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, 0.000023) 38 O ( 0.000000, 0.000000, 0.000009) 39 O ( 0.000000, 0.000000, -0.000008) 40 O ( 0.000000, 0.000000, -0.000007) 41 O ( 0.000000, 0.000000, 0.000024) 42 O ( 0.000000, 0.000000, 0.000015) 43 O ( 0.000000, 0.000000, 0.000022) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000005) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000017) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000009) 51 Ru ( 0.000000, 0.000000, -0.000168) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, 0.000031) 54 Ru ( 0.000000, 0.000000, -0.000184) 55 Ru ( 0.000000, 0.000000, 0.000005) 56 Ru ( 0.000000, 0.000000, 0.000018) 57 Ru ( 0.000000, 0.000000, -0.000015) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000092) 60 Ru ( 0.000000, 0.000000, 0.000025) 61 Ru ( 0.000000, 0.000000, -0.000021) 62 Ru ( 0.000000, 0.000000, 0.000035) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, 0.000030) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000009) 67 Ru ( 0.000000, 0.000000, -0.000102) 68 Ru ( 0.000000, 0.000000, 0.000022) 69 Ru ( 0.000000, 0.000000, 0.000029) 70 O ( 0.000000, 0.000000, -0.000008) 71 O ( 0.000000, 0.000000, -0.000014) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, -0.000002) 74 Ni ( 0.000000, 0.000000, 0.001001) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.790063 Potential: -574.841780 External: +0.000000 XC: -398.244006 Entropy (-ST): -0.457540 Local: +24.837648 -------------------------- Free energy: -539.915615 Extrapolated: -539.686845 Dipole-layer corrected work functions: 5.705022, 5.967622 eV Spin contamination: 0.000835 electrons Fermi level: -5.83632 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.90527 0.26627 -5.90520 0.26620 0 347 -5.89609 0.25590 -5.89606 0.25587 0 348 -5.87171 0.22331 -5.87154 0.22306 0 349 -5.78187 0.08393 -5.78186 0.08393 1 346 -5.90189 0.26259 -5.90187 0.26256 1 347 -5.85546 0.19818 -5.85539 0.19806 1 348 -5.83751 0.16865 -5.83749 0.16861 1 349 -5.80684 0.11890 -5.80680 0.11885 Gap: 0.031 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00106 0.00148 -0.35957 1 O 0.00051 -0.00740 0.52494 2 O -0.45792 0.00672 -0.67874 3 O 0.45910 0.00488 -0.67942 4 O 0.00759 0.02318 -0.00360 5 O -0.02129 0.09526 0.40076 6 O -0.01471 0.00761 -0.01565 7 O 0.01173 0.00827 -0.02932 8 O -0.01571 -0.00554 0.02547 9 O 0.01390 0.06938 -0.01492 10 O 0.00590 0.00675 -0.00120 11 O -0.00467 -0.00564 0.00677 12 O 0.00170 -0.06088 0.07534 13 O 0.01144 0.04225 0.01397 14 O -0.00349 0.00864 -0.30558 15 O 0.00304 -0.01247 0.52118 16 O -0.46433 -0.00378 -0.68676 17 O 0.46331 -0.00539 -0.68422 18 O 0.00394 0.00880 -0.03608 19 O -0.00121 0.00132 0.04653 20 O -0.00406 -0.01074 -0.03613 21 O 0.00324 -0.00661 -0.04476 22 O -0.02798 0.00512 -0.02736 23 O 0.01276 0.00533 0.01624 24 O -0.00875 -0.00462 -0.00899 25 O -0.00122 -0.00694 -0.00125 26 O -0.00933 0.00030 0.05181 27 O 0.04743 -0.04358 -0.00353 28 O 0.01703 0.01654 -0.00085 29 O -0.00328 -0.02923 -0.35822 30 O -0.00385 0.01940 0.51637 31 O -0.45290 -0.00441 -0.69439 32 O 0.45273 -0.00214 -0.69405 33 O 0.00315 -0.00270 -0.01931 34 O -0.00930 -0.18141 0.41919 35 O -0.01247 -0.00571 -0.03741 36 O 0.01232 -0.01512 -0.03957 37 O 0.00690 0.00078 -0.04152 38 O -0.02209 -0.02753 -0.05934 39 O -0.01506 -0.01241 -0.00687 40 O 0.00129 -0.00650 0.00813 41 O -0.06232 0.05400 -0.05915 42 O 0.06201 0.00162 0.00322 43 O -0.04847 -0.00928 0.01215 44 O 0.00363 0.00155 1.34946 45 O 0.00196 0.00433 1.35253 46 O -0.00575 -0.00240 1.34326 47 Ru 0.00068 0.00129 1.69904 48 Ru -0.00699 -0.02651 -2.31967 49 Ru -0.00072 -0.01808 0.39960 50 Ru 0.01243 -0.07290 -0.40634 51 Ru -0.00374 0.02646 -0.03642 52 Ru 0.00203 -0.12247 0.04937 53 Ru -0.04515 0.02848 0.27425 54 Ru -0.06265 0.09818 -0.13043 55 Ru 0.00098 -0.00080 1.67172 56 Ru 0.00200 0.01517 -2.31909 57 Ru -0.01652 0.01385 0.41375 58 Ru 0.00885 0.11787 -0.33558 59 Ru -0.00627 -0.00262 0.06015 60 Ru -0.00045 0.08293 0.09217 61 Ru -0.01173 -0.04530 -0.64557 62 Ru -0.06932 -0.05832 -0.04665 63 Ru -0.00097 0.00416 1.70894 64 Ru 0.00271 0.01534 -2.29186 65 Ru 0.00263 -0.03592 0.44036 66 Ru 0.01471 -0.00869 -0.39345 67 Ru 0.01200 0.02151 0.03630 68 Ru -0.00015 -0.04566 0.01761 69 Ru -0.06417 0.03919 -0.26246 70 O 0.01752 0.02021 0.24809 71 O 0.02641 -0.02336 0.56202 72 O -0.00375 -0.00010 -0.27124 73 O 0.09579 0.01489 0.01444 74 Ni 0.00118 -0.00159 -0.04623 75 O -0.19151 0.14721 0.38004 76 H 0.24865 -0.09523 -0.23581 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195594 -0.004895 20.179561 ( 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 0.018886 0.025902 23.313190 ( 0.0000, 0.0000, 0.0000) 9 O 3.188955 0.002043 22.681680 ( 0.0000, 0.0000, 0.0000) 10 O 1.243281 1.558544 21.390057 ( 0.0000, 0.0000, 0.0000) 11 O 5.147145 1.560222 21.400928 ( 0.0000, 0.0000, 0.0000) 12 O -0.012152 0.054256 25.821847 ( 0.0000, 0.0000, 0.0000) 13 O 4.426898 1.527982 24.653356 ( 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 3.192772 3.108604 20.175106 ( 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 0.016293 3.060166 23.359148 ( 0.0000, 0.0000, 0.0000) 23 O 3.187291 3.085293 22.737922 ( 0.0000, 0.0000, 0.0000) 24 O 1.242294 4.653961 21.412669 ( 0.0000, 0.0000, 0.0000) 25 O 5.149354 4.651356 21.416811 ( 0.0000, 0.0000, 0.0000) 26 O 0.004443 3.091937 25.707504 ( 0.0000, 0.0000, 0.0000) 27 O 4.429700 4.659386 24.609645 ( 0.0000, 0.0000, 0.0000) 28 O 1.975106 4.698069 24.687166 ( 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 3.197007 6.207870 20.178212 ( 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 0.008398 6.150368 23.362342 ( 0.0000, 0.0000, 0.0000) 38 O 3.191591 6.195006 22.730781 ( 0.0000, 0.0000, 0.0000) 39 O 1.253298 7.757635 21.414240 ( 0.0000, 0.0000, 0.0000) 40 O 5.138303 7.759529 21.412407 ( 0.0000, 0.0000, 0.0000) 41 O -0.196459 6.265959 25.897908 ( 0.0000, 0.0000, 0.0000) 42 O 4.434857 7.819589 24.526455 ( 0.0000, 0.0000, 0.0000) 43 O 1.971638 7.788206 24.599574 ( 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 -0.001728 -0.014892 21.417580 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191436 1.549044 21.453472 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210622 -0.009938 24.889459 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010492 1.487070 24.674138 ( 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 -0.001846 3.108039 21.397849 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197652 4.655257 21.462154 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208919 3.132416 24.837588 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014613 4.643909 24.607107 ( 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 -0.000965 6.219043 21.437252 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196529 7.766260 21.453129 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209176 6.273859 24.822658 ( 0.0000, 0.0000, 0.0000) 70 O 3.334102 6.259416 26.519816 ( 0.0000, 0.0000, 0.0000) 71 O 3.207474 3.075365 26.537384 ( 0.0000, 0.0000, 0.0000) 72 O 3.228227 -0.061440 26.581696 ( 0.0000, 0.0000, 0.0000) 73 O 1.984573 1.523496 24.668883 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009188 7.824331 24.611085 ( 0.0000, 0.0000, 1.1000) 75 O 0.490765 6.216923 27.151422 ( 0.0000, 0.0000, 0.0000) 76 H -0.206180 6.565300 27.752122 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:33:53 -2.88 +inf -539.930944 3 1 +0.0016 iter: 2 15:34:50 -2.79 -2.39 -543.620761 3 1 +0.0004 iter: 3 15:35:46 -3.04 -1.86 -539.729978 3 1 +0.0015 iter: 4 15:36:42 -3.64 -2.95 -539.706305 3 1 +0.0019 iter: 5 15:37:39 -4.35 -3.18 -539.703210 3 1 +0.0021 iter: 6 15:38:35 -4.67 -3.29 -539.701513 3 1 +0.0018 iter: 7 15:39:31 -4.67 -3.28 -539.709376 2 1 +0.0019 iter: 8 15:40:28 -5.27 -2.98 -539.698390 3 1 +0.0022 iter: 9 15:41:24 -5.56 -3.44 -539.697701 3 1 +0.0024 iter: 10 15:42:21 -5.96 -3.62 -539.697668 2 1 +0.0015 iter: 11 15:43:17 -5.66 -3.56 -539.697992 3 1 +0.0004 iter: 12 15:44:14 -6.23 -3.62 -539.697167 2 1 +0.0000 iter: 13 15:45:10 -5.93 -3.76 -539.697216 2 1 +0.0003 iter: 14 15:46:06 -5.59 -3.82 -539.697236 3 1 -0.0002 iter: 15 15:47:03 -5.92 -3.77 -539.697287 2 1 +0.0003 iter: 16 15:47:59 -5.51 -3.48 -539.696834 3 1 -0.0006 iter: 17 15:48:55 -5.58 -4.04 -539.696776 2 1 +0.0004 iter: 18 15:49:52 -5.73 -4.07 -539.696758 2 1 -0.0003 iter: 19 15:50:48 -6.01 -4.21 -539.696520 2 1 +0.0010 Converged after 19 iterations. Dipole moment: (-53.352620, -47.843188, -0.092056) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000850) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, -0.000004) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 8 O ( 0.000000, 0.000000, 0.000028) 9 O ( 0.000000, 0.000000, 0.000010) 10 O ( 0.000000, 0.000000, 0.000006) 11 O ( 0.000000, 0.000000, 0.000007) 12 O ( 0.000000, 0.000000, -0.000053) 13 O ( 0.000000, 0.000000, -0.000004) 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, -0.000004) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000006) 23 O ( 0.000000, 0.000000, 0.000008) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, 0.000007) 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, -0.000003) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000034) 38 O ( 0.000000, 0.000000, 0.000010) 39 O ( 0.000000, 0.000000, -0.000010) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, 0.000029) 42 O ( 0.000000, 0.000000, 0.000017) 43 O ( 0.000000, 0.000000, 0.000027) 44 O ( 0.000000, 0.000000, -0.000016) 45 O ( 0.000000, 0.000000, -0.000027) 46 O ( 0.000000, 0.000000, -0.000022) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, -0.000074) 49 Ru ( 0.000000, 0.000000, 0.000005) 50 Ru ( 0.000000, 0.000000, -0.000011) 51 Ru ( 0.000000, 0.000000, -0.000202) 52 Ru ( 0.000000, 0.000000, 0.000007) 53 Ru ( 0.000000, 0.000000, 0.000066) 54 Ru ( 0.000000, 0.000000, -0.000274) 55 Ru ( 0.000000, 0.000000, 0.000011) 56 Ru ( 0.000000, 0.000000, -0.000118) 57 Ru ( 0.000000, 0.000000, -0.000017) 58 Ru ( 0.000000, 0.000000, -0.000004) 59 Ru ( 0.000000, 0.000000, 0.000145) 60 Ru ( 0.000000, 0.000000, 0.000042) 61 Ru ( 0.000000, 0.000000, -0.000028) 62 Ru ( 0.000000, 0.000000, 0.000102) 63 Ru ( 0.000000, 0.000000, 0.000010) 64 Ru ( 0.000000, 0.000000, -0.000041) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, 0.000008) 67 Ru ( 0.000000, 0.000000, -0.000140) 68 Ru ( 0.000000, 0.000000, 0.000034) 69 Ru ( 0.000000, 0.000000, 0.000070) 70 O ( 0.000000, 0.000000, 0.000008) 71 O ( 0.000000, 0.000000, -0.000016) 72 O ( 0.000000, 0.000000, 0.000016) 73 O ( 0.000000, 0.000000, -0.000004) 74 Ni ( 0.000000, 0.000000, 0.001243) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.110850 Potential: -574.332851 External: +0.000000 XC: -398.110032 Entropy (-ST): -0.457326 Local: +24.864176 -------------------------- Free energy: -539.925183 Extrapolated: -539.696520 Dipole-layer corrected work functions: 5.705689, 5.984980 eV Spin contamination: 0.001398 electrons Fermi level: -5.84533 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.91575 0.26783 -5.91568 0.26776 0 347 -5.90429 0.25493 -5.90435 0.25500 0 348 -5.88055 0.22304 -5.88031 0.22269 0 349 -5.78955 0.08227 -5.78956 0.08228 1 346 -5.91004 0.26162 -5.91011 0.26170 1 347 -5.86616 0.20089 -5.86607 0.20073 1 348 -5.84580 0.16745 -5.84578 0.16741 1 349 -5.81621 0.11945 -5.81617 0.11940 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00128 0.00363 -0.36019 1 O 0.00063 -0.00530 0.52819 2 O -0.45965 0.00666 -0.67743 3 O 0.46060 0.00476 -0.67796 4 O 0.00232 0.00227 -0.00116 5 O -0.02020 0.09815 0.39993 6 O -0.01397 0.00726 -0.02222 7 O 0.01071 0.00819 -0.03687 8 O 0.00273 -0.00296 -0.00217 9 O -0.00091 0.00712 0.00635 10 O -0.00088 0.00249 0.00293 11 O 0.00171 0.00040 0.00279 12 O 0.00926 -0.01477 -0.00300 13 O 0.00508 0.00254 0.01555 14 O -0.00353 0.00797 -0.30677 15 O 0.00288 -0.01237 0.51974 16 O -0.46559 -0.00362 -0.68542 17 O 0.46458 -0.00521 -0.68273 18 O 0.00077 -0.00164 0.00218 19 O -0.00246 0.00073 0.04826 20 O -0.00071 -0.01045 -0.04743 21 O -0.00001 -0.00693 -0.05734 22 O -0.00226 0.00905 -0.00057 23 O 0.00024 0.00283 0.00069 24 O -0.00162 -0.00172 -0.00373 25 O -0.00143 -0.00125 -0.00393 26 O 0.01420 -0.00326 0.00567 27 O 0.01183 -0.00507 0.01008 28 O -0.00033 -0.00398 0.00701 29 O -0.00336 -0.02868 -0.35927 30 O -0.00378 0.01812 0.52186 31 O -0.45387 -0.00456 -0.69326 32 O 0.45394 -0.00219 -0.69284 33 O 0.00249 0.00375 0.00000 34 O -0.01123 -0.18076 0.42058 35 O -0.01348 -0.00411 -0.03794 36 O 0.01331 -0.01340 -0.04044 37 O -0.00154 -0.00799 -0.01012 38 O -0.01526 -0.00005 -0.01395 39 O -0.00122 -0.00198 -0.00349 40 O -0.00096 -0.00220 0.00174 41 O -0.00951 0.01295 -0.01976 42 O -0.00257 -0.00276 -0.01597 43 O 0.00325 0.00424 -0.00771 44 O 0.00348 0.00090 1.34314 45 O 0.00164 0.00379 1.34770 46 O -0.00620 -0.00144 1.33672 47 Ru 0.00085 0.00173 1.70435 48 Ru -0.00666 -0.02730 -2.32585 49 Ru -0.00075 -0.02201 0.39436 50 Ru 0.01227 -0.07141 -0.40935 51 Ru 0.00486 0.00039 -0.00519 52 Ru -0.00230 0.01031 0.00220 53 Ru -0.00362 -0.01298 -0.01474 54 Ru 0.02024 0.02274 -0.03687 55 Ru 0.00099 -0.00077 1.67721 56 Ru 0.00274 0.01541 -2.32661 57 Ru -0.01581 0.01736 0.40137 58 Ru 0.00842 0.11862 -0.33633 59 Ru -0.00011 -0.00003 0.00041 60 Ru -0.00465 -0.00618 0.00227 61 Ru -0.02164 0.00510 -0.02544 62 Ru 0.00778 -0.00865 -0.00848 63 Ru -0.00097 0.00366 1.71414 64 Ru 0.00290 0.01516 -2.30153 65 Ru 0.00217 -0.03431 0.42623 66 Ru 0.01411 -0.01098 -0.39419 67 Ru -0.00140 -0.00786 -0.00471 68 Ru -0.00443 -0.00203 0.00516 69 Ru 0.00597 -0.00128 -0.05092 70 O 0.00500 -0.00339 0.02294 71 O -0.00089 0.00076 0.04924 72 O 0.00068 0.00106 -0.01637 73 O 0.01285 0.00145 0.01330 74 Ni 0.00413 0.00211 -0.02004 75 O 0.00124 0.02455 0.04636 76 H 0.02420 0.00236 -0.04532 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195626 -0.004849 20.179537 ( 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 0.018930 0.025844 23.313177 ( 0.0000, 0.0000, 0.0000) 9 O 3.188939 0.002152 22.681739 ( 0.0000, 0.0000, 0.0000) 10 O 1.243266 1.558573 21.390094 ( 0.0000, 0.0000, 0.0000) 11 O 5.147173 1.560223 21.400964 ( 0.0000, 0.0000, 0.0000) 12 O -0.012017 0.054049 25.821793 ( 0.0000, 0.0000, 0.0000) 13 O 4.426985 1.528007 24.653567 ( 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 3.192783 3.108579 20.175119 ( 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 0.016260 3.060295 23.359127 ( 0.0000, 0.0000, 0.0000) 23 O 3.187297 3.085342 22.737965 ( 0.0000, 0.0000, 0.0000) 24 O 1.242270 4.653938 21.412611 ( 0.0000, 0.0000, 0.0000) 25 O 5.149332 4.651338 21.416749 ( 0.0000, 0.0000, 0.0000) 26 O 0.004648 3.091894 25.707577 ( 0.0000, 0.0000, 0.0000) 27 O 4.429897 4.659318 24.609776 ( 0.0000, 0.0000, 0.0000) 28 O 1.975106 4.698011 24.687241 ( 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 3.197045 6.207929 20.178211 ( 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 0.008369 6.150254 23.362191 ( 0.0000, 0.0000, 0.0000) 38 O 3.191366 6.195008 22.730574 ( 0.0000, 0.0000, 0.0000) 39 O 1.253281 7.757601 21.414182 ( 0.0000, 0.0000, 0.0000) 40 O 5.138287 7.759493 21.412425 ( 0.0000, 0.0000, 0.0000) 41 O -0.196665 6.266179 25.897755 ( 0.0000, 0.0000, 0.0000) 42 O 4.434800 7.819553 24.526214 ( 0.0000, 0.0000, 0.0000) 43 O 1.971707 7.788280 24.599462 ( 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 -0.001659 -0.014904 21.417496 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191406 1.549233 21.453465 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210610 -0.010133 24.889105 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010796 1.487351 24.673650 ( 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 -0.001848 3.108041 21.397813 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197587 4.655135 21.462116 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208648 3.132494 24.837511 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014734 4.643789 24.606999 ( 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 -0.000993 6.218914 21.437155 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196471 7.766260 21.453164 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209308 6.273824 24.822037 ( 0.0000, 0.0000, 0.0000) 70 O 3.334194 6.259367 26.520067 ( 0.0000, 0.0000, 0.0000) 71 O 3.207460 3.075385 26.537930 ( 0.0000, 0.0000, 0.0000) 72 O 3.228243 -0.061429 26.581564 ( 0.0000, 0.0000, 0.0000) 73 O 1.984773 1.523514 24.669059 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009241 7.824380 24.610817 ( 0.0000, 0.0000, 1.1000) 75 O 0.490898 6.217210 27.151984 ( 0.0000, 0.0000, 0.0000) 76 H -0.206187 6.565512 27.751748 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:53:18 -3.39 +inf -541.589317 3 1 +0.0002 iter: 2 15:54:14 -2.23 -2.01 -563.108781 4 1 +0.0007 iter: 3 15:55:11 -2.46 -1.43 -539.857168 3 1 +0.0006 iter: 4 15:56:07 -3.42 -2.58 -539.750459 3 1 +0.0008 iter: 5 15:57:04 -4.15 -2.86 -539.710589 3 1 +0.0009 iter: 6 15:58:00 -4.55 -3.20 -539.704438 3 1 +0.0009 iter: 7 15:58:57 -5.06 -3.17 -539.701926 3 1 +0.0009 iter: 8 15:59:53 -4.80 -3.31 -539.702106 2 1 +0.0010 iter: 9 16:00:50 -5.32 -3.38 -539.699701 2 1 +0.0010 iter: 10 16:01:46 -5.57 -3.34 -539.697681 2 1 +0.0011 iter: 11 16:02:42 -5.69 -3.85 -539.697238 2 1 +0.0014 iter: 12 16:03:39 -6.13 -4.02 -539.697163 2 1 +0.0018 Converged after 12 iterations. Dipole moment: (-53.387093, -47.828436, -0.095828) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001483) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000004) 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, 0.000021) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, 0.000007) 11 O ( 0.000000, 0.000000, 0.000007) 12 O ( 0.000000, 0.000000, -0.000066) 13 O ( 0.000000, 0.000000, -0.000004) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000010) 23 O ( 0.000000, 0.000000, 0.000005) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, 0.000005) 26 O ( 0.000000, 0.000000, 0.000051) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000037) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000008) 40 O ( 0.000000, 0.000000, -0.000007) 41 O ( 0.000000, 0.000000, 0.000011) 42 O ( 0.000000, 0.000000, 0.000013) 43 O ( 0.000000, 0.000000, 0.000022) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000006) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, 0.000005) 50 Ru ( 0.000000, 0.000000, -0.000010) 51 Ru ( 0.000000, 0.000000, -0.000163) 52 Ru ( 0.000000, 0.000000, 0.000010) 53 Ru ( 0.000000, 0.000000, 0.000107) 54 Ru ( 0.000000, 0.000000, -0.000217) 55 Ru ( 0.000000, 0.000000, 0.000021) 56 Ru ( 0.000000, 0.000000, -0.000023) 57 Ru ( 0.000000, 0.000000, -0.000007) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000159) 60 Ru ( 0.000000, 0.000000, 0.000030) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, 0.000194) 63 Ru ( 0.000000, 0.000000, 0.000022) 64 Ru ( 0.000000, 0.000000, 0.000015) 65 Ru ( 0.000000, 0.000000, 0.000010) 66 Ru ( 0.000000, 0.000000, 0.000010) 67 Ru ( 0.000000, 0.000000, -0.000145) 68 Ru ( 0.000000, 0.000000, 0.000049) 69 Ru ( 0.000000, 0.000000, 0.000105) 70 O ( 0.000000, 0.000000, 0.000041) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000044) 73 O ( 0.000000, 0.000000, -0.000005) 74 Ni ( 0.000000, 0.000000, 0.001023) 75 O ( 0.000000, 0.000000, -0.000009) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.993495 Potential: -574.238479 External: +0.000000 XC: -398.085051 Entropy (-ST): -0.456511 Local: +24.861128 -------------------------- Free energy: -539.925419 Extrapolated: -539.697163 Dipole-layer corrected work functions: 5.708277, 5.999012 eV Spin contamination: 0.000861 electrons Fermi level: -5.85364 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92413 0.26790 -5.92403 0.26781 0 347 -5.91274 0.25509 -5.91272 0.25507 0 348 -5.88862 0.22270 -5.88837 0.22233 0 349 -5.79761 0.08196 -5.79760 0.08195 1 346 -5.91848 0.26176 -5.91847 0.26175 1 347 -5.87438 0.20074 -5.87425 0.20052 1 348 -5.85426 0.16769 -5.85422 0.16762 1 349 -5.82459 0.11956 -5.82452 0.11945 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00131 0.00247 -0.36098 1 O 0.00062 -0.00554 0.52596 2 O -0.45869 0.00650 -0.68354 3 O 0.45969 0.00461 -0.68392 4 O 0.00473 0.00640 0.00407 5 O -0.02031 0.09907 0.40722 6 O -0.01706 0.00750 -0.01736 7 O 0.01386 0.00851 -0.03160 8 O -0.00090 -0.01077 0.00460 9 O 0.00177 0.02186 -0.00107 10 O 0.00139 0.00012 0.00088 11 O -0.00076 -0.00239 0.00679 12 O 0.01086 -0.02972 0.01165 13 O 0.00446 0.01094 -0.00263 14 O -0.00350 0.00826 -0.30663 15 O 0.00271 -0.01237 0.51940 16 O -0.46483 -0.00353 -0.69107 17 O 0.46378 -0.00519 -0.68844 18 O 0.00065 -0.00187 -0.00778 19 O -0.00189 0.00067 0.05413 20 O -0.00419 -0.01092 -0.04093 21 O 0.00319 -0.00699 -0.05040 22 O -0.01795 0.01581 0.00646 23 O 0.00815 0.00140 0.01953 24 O -0.00235 0.00019 -0.00773 25 O -0.00097 0.00197 -0.00329 26 O 0.00247 -0.00070 0.00977 27 O 0.01684 -0.00857 -0.01126 28 O -0.00308 -0.00387 -0.01810 29 O -0.00328 -0.02843 -0.35978 30 O -0.00385 0.01820 0.52011 31 O -0.45286 -0.00442 -0.69850 32 O 0.45297 -0.00206 -0.69809 33 O 0.00408 0.00011 0.00032 34 O -0.01004 -0.18179 0.42542 35 O -0.01493 -0.00480 -0.03670 36 O 0.01466 -0.01424 -0.03926 37 O -0.00035 -0.00404 -0.01392 38 O -0.02463 -0.00751 -0.01631 39 O -0.00182 -0.00173 -0.00741 40 O -0.00046 -0.00232 0.00348 41 O -0.03618 0.06033 -0.03952 42 O 0.00472 -0.00868 0.00962 43 O -0.00598 -0.00361 0.01745 44 O 0.00334 0.00138 1.35214 45 O 0.00151 0.00386 1.35487 46 O -0.00580 -0.00206 1.34545 47 Ru 0.00085 0.00164 1.68923 48 Ru -0.00658 -0.02789 -2.33021 49 Ru -0.00060 -0.01813 0.40009 50 Ru 0.01242 -0.07066 -0.40152 51 Ru -0.00554 0.00648 -0.01805 52 Ru 0.00443 -0.04305 0.00756 53 Ru 0.00084 0.00957 0.04833 54 Ru -0.02375 0.01481 -0.02176 55 Ru 0.00095 -0.00075 1.66218 56 Ru 0.00271 0.01578 -2.33102 57 Ru -0.01598 0.01847 0.41562 58 Ru 0.00889 0.11732 -0.33015 59 Ru -0.00586 0.00001 0.00765 60 Ru 0.00195 0.02586 0.01145 61 Ru 0.02528 -0.02407 -0.07097 62 Ru -0.02793 -0.01482 -0.00096 63 Ru -0.00093 0.00385 1.69923 64 Ru 0.00286 0.01540 -2.30518 65 Ru 0.00194 -0.03720 0.43506 66 Ru 0.01435 -0.01160 -0.38876 67 Ru 0.00160 0.00304 0.00467 68 Ru 0.00242 -0.00330 -0.01263 69 Ru -0.01117 0.00940 -0.01977 70 O 0.00630 0.01731 0.04460 71 O 0.00951 -0.00737 0.09636 72 O 0.00437 -0.00782 -0.02422 73 O 0.02137 0.00863 -0.00648 74 Ni 0.00074 0.00431 -0.00922 75 O 0.01459 0.04967 0.13835 76 H 0.01421 0.01503 -0.03557 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O Ou O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197550 -0.001919 20.178175 ( 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 0.021372 0.022244 23.312834 ( 0.0000, 0.0000, 0.0000) 9 O 3.188129 0.009191 22.684982 ( 0.0000, 0.0000, 0.0000) 10 O 1.242467 1.560358 21.392263 ( 0.0000, 0.0000, 0.0000) 11 O 5.148730 1.560235 21.403115 ( 0.0000, 0.0000, 0.0000) 12 O -0.004186 0.041391 25.819296 ( 0.0000, 0.0000, 0.0000) 13 O 4.432139 1.529866 24.665916 ( 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 3.193448 3.107241 20.175533 ( 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 0.014108 3.067725 23.357781 ( 0.0000, 0.0000, 0.0000) 23 O 3.187739 3.088326 22.741084 ( 0.0000, 0.0000, 0.0000) 24 O 1.240829 4.652575 21.409188 ( 0.0000, 0.0000, 0.0000) 25 O 5.148063 4.650216 21.413195 ( 0.0000, 0.0000, 0.0000) 26 O 0.016443 3.089361 25.711766 ( 0.0000, 0.0000, 0.0000) 27 O 4.442063 4.654528 24.617092 ( 0.0000, 0.0000, 0.0000) 28 O 1.975100 4.695000 24.691581 ( 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 3.199244 6.211299 20.177927 ( 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 0.006782 6.143821 23.352898 ( 0.0000, 0.0000, 0.0000) 38 O 3.178237 6.194815 22.718273 ( 0.0000, 0.0000, 0.0000) 39 O 1.252197 7.755599 21.410816 ( 0.0000, 0.0000, 0.0000) 40 O 5.137310 7.757328 21.413571 ( 0.0000, 0.0000, 0.0000) 41 O -0.209554 6.279602 25.888540 ( 0.0000, 0.0000, 0.0000) 42 O 4.431872 7.817625 24.512665 ( 0.0000, 0.0000, 0.0000) 43 O 1.975429 7.792466 24.593589 ( 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 0.002262 -0.015507 21.412386 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189686 1.559624 21.453132 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209824 -0.021308 24.869039 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028171 1.503932 24.644743 ( 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 -0.002037 3.108167 21.395823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193867 4.648434 21.460208 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193029 3.136693 24.832283 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.021412 4.636583 24.600643 ( 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 -0.002592 6.211469 21.431568 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193084 7.766178 21.455155 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216855 6.271862 24.785744 ( 0.0000, 0.0000, 0.0000) 70 O 3.339684 6.256739 26.535508 ( 0.0000, 0.0000, 0.0000) 71 O 3.206829 3.076484 26.571131 ( 0.0000, 0.0000, 0.0000) 72 O 3.229200 -0.060943 26.573282 ( 0.0000, 0.0000, 0.0000) 73 O 1.997112 1.524625 24.679356 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.012290 7.827208 24.595152 ( 0.0000, 0.0000, 1.1000) 75 O 0.498558 6.234351 27.187304 ( 0.0000, 0.0000, 0.0000) 76 H -0.206517 6.577938 27.729808 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:06:10 -1.36 +inf -541.195167 3 1 +0.0014 iter: 2 16:07:08 -1.93 -2.00 -551.599160 4 1 +0.0011 iter: 3 16:08:05 -2.11 -1.59 -541.843186 3 1 +0.0026 iter: 4 16:09:03 -2.87 -1.88 -539.712673 3 1 +0.0015 iter: 5 16:10:00 -3.59 -2.49 -539.617928 3 1 +0.0018 iter: 6 16:10:58 -3.71 -2.67 -539.576332 3 1 +0.0021 iter: 7 16:11:56 -3.94 -2.78 -539.563456 3 1 +0.0022 iter: 8 16:12:53 -3.87 -2.82 -539.677153 2 1 +0.0020 iter: 9 16:13:51 -4.16 -2.49 -539.545456 2 1 +0.0024 iter: 10 16:14:48 -4.34 -3.01 -539.543301 2 1 +0.0026 iter: 11 16:15:46 -4.40 -3.02 -539.540616 3 1 +0.0019 iter: 12 16:16:44 -4.37 -3.03 -539.566305 3 1 +0.0025 iter: 13 16:17:41 -4.25 -2.75 -539.534349 3 1 +0.0025 iter: 14 16:18:39 -4.43 -3.19 -539.531645 3 1 +0.0027 iter: 15 16:19:37 -4.39 -3.28 -539.531015 3 1 +0.0026 iter: 16 16:20:34 -4.82 -3.31 -539.540048 3 1 +0.0025 iter: 17 16:21:32 -4.71 -3.04 -539.530532 3 1 +0.0027 iter: 18 16:22:29 -4.86 -3.30 -539.530239 2 1 +0.0028 iter: 19 16:23:27 -5.14 -3.36 -539.529068 2 1 +0.0027 iter: 20 16:24:24 -5.22 -3.61 -539.529337 2 1 +0.0026 iter: 21 16:25:22 -5.49 -3.50 -539.529319 3 1 +0.0025 iter: 22 16:26:20 -6.26 -3.72 -539.529059 2 1 +0.0029 iter: 23 16:27:17 -6.29 -3.77 -539.529120 2 1 +0.0020 iter: 24 16:28:15 -6.04 -3.80 -539.529769 2 1 +0.0016 iter: 25 16:29:12 -6.38 -3.63 -539.529093 2 1 +0.0017 iter: 26 16:30:10 -6.32 -3.89 -539.529289 3 1 +0.0017 iter: 27 16:31:07 -6.12 -3.91 -539.529286 2 1 +0.0019 iter: 28 16:32:05 -6.29 -3.93 -539.529310 2 1 +0.0019 iter: 29 16:33:03 -6.32 -3.72 -539.529350 2 1 +0.0021 iter: 30 16:34:00 -6.05 -4.04 -539.529201 2 1 +0.0019 Converged after 30 iterations. Dipole moment: (-55.107522, -46.821264, -0.181583) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001711) 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, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000023) 9 O ( 0.000000, 0.000000, 0.000011) 10 O ( 0.000000, 0.000000, 0.000009) 11 O ( 0.000000, 0.000000, 0.000011) 12 O ( 0.000000, 0.000000, -0.000066) 13 O ( 0.000000, 0.000000, -0.000004) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000006) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000010) 23 O ( 0.000000, 0.000000, 0.000010) 24 O ( 0.000000, 0.000000, 0.000005) 25 O ( 0.000000, 0.000000, 0.000006) 26 O ( 0.000000, 0.000000, 0.000078) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000006) 29 O ( 0.000000, 0.000000, 0.000003) 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, -0.000004) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000050) 38 O ( 0.000000, 0.000000, 0.000013) 39 O ( 0.000000, 0.000000, -0.000009) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, 0.000039) 42 O ( 0.000000, 0.000000, 0.000022) 43 O ( 0.000000, 0.000000, 0.000041) 44 O ( 0.000000, 0.000000, -0.000010) 45 O ( 0.000000, 0.000000, -0.000016) 46 O ( 0.000000, 0.000000, -0.000012) 47 Ru ( 0.000000, 0.000000, 0.000007) 48 Ru ( 0.000000, 0.000000, -0.000044) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, -0.000015) 51 Ru ( 0.000000, 0.000000, -0.000228) 52 Ru ( 0.000000, 0.000000, -0.000011) 53 Ru ( 0.000000, 0.000000, 0.000110) 54 Ru ( 0.000000, 0.000000, -0.000200) 55 Ru ( 0.000000, 0.000000, 0.000020) 56 Ru ( 0.000000, 0.000000, -0.000062) 57 Ru ( 0.000000, 0.000000, -0.000016) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000228) 60 Ru ( 0.000000, 0.000000, 0.000035) 61 Ru ( 0.000000, 0.000000, -0.000055) 62 Ru ( 0.000000, 0.000000, 0.000356) 63 Ru ( 0.000000, 0.000000, 0.000030) 64 Ru ( 0.000000, 0.000000, -0.000020) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, 0.000017) 67 Ru ( 0.000000, 0.000000, -0.000184) 68 Ru ( 0.000000, 0.000000, 0.000070) 69 Ru ( 0.000000, 0.000000, 0.000055) 70 O ( 0.000000, 0.000000, -0.000013) 71 O ( 0.000000, 0.000000, -0.000030) 72 O ( 0.000000, 0.000000, 0.000034) 73 O ( 0.000000, 0.000000, -0.000005) 74 Ni ( 0.000000, 0.000000, 0.001384) 75 O ( 0.000000, 0.000000, -0.000004) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +399.880604 Potential: -567.478091 External: +0.000000 XC: -396.645969 Entropy (-ST): -0.456757 Local: +24.942634 -------------------------- Free energy: -539.757579 Extrapolated: -539.529201 Dipole-layer corrected work functions: 5.705925, 6.256832 eV Spin contamination: 0.001354 electrons Fermi level: -5.98138 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -6.05098 0.26698 -6.05096 0.26695 0 347 -6.04208 0.25700 -6.04211 0.25704 0 348 -6.00747 0.20920 -6.00709 0.20860 0 349 -5.92394 0.08024 -5.92394 0.08024 1 346 -6.04649 0.26207 -6.04652 0.26210 1 347 -6.00676 0.20808 -6.00656 0.20777 1 348 -5.98305 0.16945 -5.98300 0.16938 1 349 -5.95753 0.12766 -5.95748 0.12757 Gap: 0.025 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00243 0.00914 -0.36072 1 O -0.00070 -0.01203 0.52374 2 O -0.45638 0.00596 -0.67963 3 O 0.45768 0.00406 -0.67924 4 O -0.01670 0.01559 0.06803 5 O -0.01073 0.11788 0.34110 6 O -0.00969 0.00847 -0.02100 7 O 0.00743 0.00800 -0.03182 8 O 0.03553 0.06628 -0.12900 9 O -0.01099 -0.03606 -0.06411 10 O 0.00318 -0.00531 0.00786 11 O -0.00382 -0.01119 0.00243 12 O 0.04691 0.34751 -0.51472 13 O -0.02207 0.01240 -0.16573 14 O -0.00385 0.00409 -0.30428 15 O 0.00012 -0.00929 0.52976 16 O -0.46346 -0.00490 -0.68690 17 O 0.46159 -0.00559 -0.68384 18 O -0.00405 0.00856 -0.09539 19 O 0.00397 -0.01270 0.01728 20 O -0.00081 -0.00975 -0.03988 21 O -0.00014 -0.00533 -0.04641 22 O 0.09014 -0.01260 -0.05515 23 O -0.04608 0.01239 0.03357 24 O 0.02150 -0.02414 -0.00694 25 O -0.04653 -0.02256 0.01751 26 O 0.01697 0.02085 -0.18996 27 O -0.21629 0.01150 -0.10710 28 O -0.05016 0.02252 -0.15226 29 O -0.00235 -0.03061 -0.35923 30 O -0.00467 0.02230 0.52050 31 O -0.45016 -0.00306 -0.69417 32 O 0.45157 -0.00147 -0.69474 33 O -0.02634 -0.06346 0.04052 34 O -0.01417 -0.19135 0.36722 35 O -0.01248 -0.00257 -0.03927 36 O 0.01266 -0.01075 -0.03913 37 O 0.02421 0.04097 0.03868 38 O 0.07963 -0.02086 0.07680 39 O -0.02136 0.00154 0.00910 40 O 0.04400 0.01611 0.00119 41 O 0.56927 -0.15276 0.67656 42 O 0.14480 -0.06159 -0.07576 43 O -0.05965 -0.09420 -0.09849 44 O 0.00267 0.00107 1.34919 45 O -0.00086 0.00120 1.35383 46 O -0.00351 -0.00227 1.34266 47 Ru 0.00091 0.00361 1.70370 48 Ru -0.00395 -0.02297 -2.32505 49 Ru 0.00459 -0.01305 0.42222 50 Ru 0.00893 -0.07328 -0.41184 51 Ru -0.13210 -0.07047 0.04054 52 Ru 0.09253 -0.28088 0.01621 53 Ru 0.24383 0.32626 0.73093 54 Ru -0.35459 -0.74044 0.81134 55 Ru 0.00122 -0.00032 1.67418 56 Ru 0.00402 0.01537 -2.32081 57 Ru -0.00818 0.01252 0.39337 58 Ru 0.00983 0.12653 -0.35036 59 Ru -0.06837 -0.01195 -0.06275 60 Ru 0.04573 0.15541 -0.07686 61 Ru 0.62795 -0.27864 1.45838 62 Ru -0.20860 0.33992 0.34629 63 Ru -0.00137 0.00151 1.71303 64 Ru -0.00028 0.01182 -2.29044 65 Ru 0.00921 -0.02387 0.44116 66 Ru 0.01305 -0.01786 -0.39844 67 Ru -0.02204 0.18325 0.01990 68 Ru 0.06490 0.14323 -0.15178 69 Ru 0.11667 -0.09213 1.86830 70 O -0.13660 0.06409 -1.64730 71 O -0.02288 0.06960 -1.35234 72 O -0.01334 -0.06092 -0.49473 73 O -0.30611 0.05101 -0.17525 74 Ni -0.04550 0.00009 0.16673 75 O 0.48785 -0.45933 -1.74822 76 H -1.02803 0.53610 0.88014 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195770 -0.004677 20.179510 ( 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 0.019162 0.025664 23.312965 ( 0.0000, 0.0000, 0.0000) 9 O 3.188850 0.002518 22.681982 ( 0.0000, 0.0000, 0.0000) 10 O 1.243194 1.558660 21.390256 ( 0.0000, 0.0000, 0.0000) 11 O 5.147289 1.560220 21.401139 ( 0.0000, 0.0000, 0.0000) 12 O -0.011374 0.053381 25.821206 ( 0.0000, 0.0000, 0.0000) 13 O 4.427317 1.528082 24.654255 ( 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 3.192829 3.108429 20.175167 ( 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 0.016116 3.060921 23.359131 ( 0.0000, 0.0000, 0.0000) 23 O 3.187323 3.085516 22.738154 ( 0.0000, 0.0000, 0.0000) 24 O 1.242199 4.653844 21.412336 ( 0.0000, 0.0000, 0.0000) 25 O 5.149218 4.651299 21.416481 ( 0.0000, 0.0000, 0.0000) 26 O 0.005509 3.091739 25.707812 ( 0.0000, 0.0000, 0.0000) 27 O 4.430460 4.659236 24.610243 ( 0.0000, 0.0000, 0.0000) 28 O 1.975073 4.697650 24.687374 ( 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 3.197204 6.208148 20.178288 ( 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 0.008244 6.149763 23.361696 ( 0.0000, 0.0000, 0.0000) 38 O 3.190387 6.195039 22.729806 ( 0.0000, 0.0000, 0.0000) 39 O 1.253215 7.757480 21.413911 ( 0.0000, 0.0000, 0.0000) 40 O 5.138258 7.759350 21.412501 ( 0.0000, 0.0000, 0.0000) 41 O -0.197059 6.267138 25.897168 ( 0.0000, 0.0000, 0.0000) 42 O 4.434626 7.819267 24.525169 ( 0.0000, 0.0000, 0.0000) 43 O 1.971943 7.788498 24.598910 ( 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 -0.001498 -0.014975 21.417152 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191354 1.549633 21.453524 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210690 -0.010669 24.888412 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011685 1.488094 24.672192 ( 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 -0.001914 3.108052 21.397696 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197372 4.654850 21.461974 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208089 3.132564 24.837623 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015003 4.643512 24.606855 ( 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 -0.001100 6.218541 21.436857 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196291 7.766346 21.453197 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209744 6.273678 24.820548 ( 0.0000, 0.0000, 0.0000) 70 O 3.334421 6.259246 26.520202 ( 0.0000, 0.0000, 0.0000) 71 O 3.207404 3.075488 26.539636 ( 0.0000, 0.0000, 0.0000) 72 O 3.228317 -0.061410 26.580719 ( 0.0000, 0.0000, 0.0000) 73 O 1.985349 1.523667 24.669582 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009433 7.824572 24.609815 ( 0.0000, 0.0000, 1.1000) 75 O 0.491646 6.218384 27.153465 ( 0.0000, 0.0000, 0.0000) 76 H -0.206451 6.566603 27.750453 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:36:30 -1.42 +inf -543.732588 4 1 +0.0008 iter: 2 16:37:26 -1.70 -1.88 -572.570480 5 1 +0.0000 iter: 3 16:38:23 -1.99 -1.39 -541.179020 4 1 +0.0003 iter: 4 16:39:19 -2.99 -2.09 -540.048928 3 1 +0.0006 iter: 5 16:40:16 -3.44 -2.45 -539.924652 3 1 +0.0007 iter: 6 16:41:12 -3.20 -2.51 -539.984717 3 1 +0.0009 iter: 7 16:42:09 -3.95 -2.33 -539.736917 3 1 +0.0009 iter: 8 16:43:05 -4.19 -2.76 -539.723874 2 1 +0.0010 iter: 9 16:44:02 -4.49 -2.86 -539.720082 3 1 +0.0012 iter: 10 16:44:58 -4.10 -2.87 -539.777536 3 1 +0.0012 iter: 11 16:45:55 -4.41 -2.62 -539.708602 3 1 +0.0013 iter: 12 16:46:51 -4.50 -3.07 -539.714893 3 1 +0.0014 iter: 13 16:47:47 -4.37 -2.92 -539.709771 2 1 +0.0015 iter: 14 16:48:44 -4.46 -2.97 -539.702624 3 1 +0.0012 iter: 15 16:49:40 -4.59 -3.10 -539.702552 3 1 +0.0014 iter: 16 16:50:37 -4.54 -3.16 -539.698025 3 1 +0.0014 iter: 17 16:51:33 -4.74 -3.42 -539.697660 3 1 +0.0014 iter: 18 16:52:29 -4.61 -3.50 -539.697350 3 1 +0.0016 iter: 19 16:53:26 -5.28 -3.56 -539.697249 2 1 +0.0017 iter: 20 16:54:22 -5.32 -3.43 -539.697094 3 1 +0.0018 iter: 21 16:55:19 -5.67 -3.69 -539.696942 2 1 +0.0020 iter: 22 16:56:15 -5.94 -3.70 -539.696853 2 1 +0.0010 iter: 23 16:57:12 -5.83 -3.78 -539.697269 2 1 +0.0012 iter: 24 16:58:08 -6.64 -3.71 -539.696766 2 1 +0.0013 iter: 25 16:59:04 -6.51 -3.86 -539.697001 2 1 +0.0012 iter: 26 17:00:01 -6.30 -3.88 -539.697159 2 1 +0.0012 iter: 27 17:00:57 -6.47 -3.84 -539.696891 2 1 +0.0014 iter: 28 17:01:54 -6.06 -3.62 -539.697009 2 1 +0.0010 iter: 29 17:02:50 -5.91 -4.08 -539.697000 2 1 +0.0006 iter: 30 17:03:47 -6.17 -4.22 -539.697045 2 1 +0.0007 Converged after 30 iterations. Dipole moment: (-53.500868, -47.778143, -0.097892) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000627) 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, -0.000000) 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, 0.000013) 9 O ( 0.000000, 0.000000, 0.000004) 10 O ( 0.000000, 0.000000, 0.000005) 11 O ( 0.000000, 0.000000, 0.000005) 12 O ( 0.000000, 0.000000, -0.000066) 13 O ( 0.000000, 0.000000, -0.000003) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000003) 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, 0.000010) 23 O ( 0.000000, 0.000000, 0.000007) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, 0.000037) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000003) 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, -0.000002) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000025) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000015) 42 O ( 0.000000, 0.000000, 0.000008) 43 O ( 0.000000, 0.000000, 0.000014) 44 O ( 0.000000, 0.000000, -0.000006) 45 O ( 0.000000, 0.000000, -0.000010) 46 O ( 0.000000, 0.000000, -0.000008) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, -0.000026) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, -0.000012) 51 Ru ( 0.000000, 0.000000, -0.000092) 52 Ru ( 0.000000, 0.000000, -0.000011) 53 Ru ( 0.000000, 0.000000, 0.000061) 54 Ru ( 0.000000, 0.000000, -0.000196) 55 Ru ( 0.000000, 0.000000, 0.000007) 56 Ru ( 0.000000, 0.000000, -0.000040) 57 Ru ( 0.000000, 0.000000, -0.000007) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, 0.000134) 60 Ru ( 0.000000, 0.000000, 0.000012) 61 Ru ( 0.000000, 0.000000, -0.000032) 62 Ru ( 0.000000, 0.000000, 0.000204) 63 Ru ( 0.000000, 0.000000, 0.000019) 64 Ru ( 0.000000, 0.000000, -0.000017) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000014) 67 Ru ( 0.000000, 0.000000, -0.000115) 68 Ru ( 0.000000, 0.000000, 0.000038) 69 Ru ( 0.000000, 0.000000, 0.000027) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, -0.000019) 72 O ( 0.000000, 0.000000, 0.000022) 73 O ( 0.000000, 0.000000, -0.000003) 74 Ni ( 0.000000, 0.000000, 0.000596) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.861514 Potential: -574.147985 External: +0.000000 XC: -398.045378 Entropy (-ST): -0.456858 Local: +24.863233 -------------------------- Free energy: -539.925474 Extrapolated: -539.697045 Dipole-layer corrected work functions: 5.705877, 6.002874 eV Spin contamination: 0.000844 electrons Fermi level: -5.85438 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92421 0.26722 -5.92419 0.26719 0 347 -5.91391 0.25562 -5.91393 0.25564 0 348 -5.88860 0.22158 -5.88846 0.22137 0 349 -5.79858 0.08225 -5.79858 0.08226 1 346 -5.91973 0.26234 -5.91975 0.26237 1 347 -5.87496 0.20050 -5.87489 0.20038 1 348 -5.85510 0.16788 -5.85509 0.16786 1 349 -5.82544 0.11974 -5.82541 0.11969 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00104 0.00385 -0.36000 1 O 0.00054 -0.00593 0.52795 2 O -0.45719 0.00646 -0.68036 3 O 0.45813 0.00465 -0.68089 4 O 0.00269 0.00193 0.00661 5 O -0.02021 0.09927 0.39971 6 O -0.01334 0.00701 -0.02139 7 O 0.00998 0.00768 -0.03535 8 O -0.00183 -0.00499 -0.00328 9 O 0.00363 0.01285 0.00896 10 O 0.00140 0.00039 0.00335 11 O 0.00000 -0.00155 0.00720 12 O 0.00661 -0.01346 -0.01111 13 O 0.00127 0.00122 0.00127 14 O -0.00344 0.00812 -0.30638 15 O 0.00288 -0.01231 0.52175 16 O -0.46338 -0.00354 -0.68843 17 O 0.46230 -0.00531 -0.68585 18 O 0.00061 -0.00044 -0.00261 19 O -0.00199 -0.00010 0.04809 20 O -0.00171 -0.01051 -0.04381 21 O 0.00064 -0.00654 -0.05313 22 O -0.00854 -0.01169 0.01097 23 O 0.00701 -0.00068 0.00831 24 O -0.00084 -0.00027 -0.00978 25 O -0.00094 0.00357 -0.00521 26 O 0.01194 0.00990 0.01163 27 O -0.01052 -0.00260 0.00891 28 O 0.00412 0.00304 0.00784 29 O -0.00326 -0.02969 -0.35892 30 O -0.00412 0.01852 0.52119 31 O -0.45118 -0.00442 -0.69594 32 O 0.45132 -0.00204 -0.69571 33 O 0.00175 0.00125 -0.00218 34 O -0.01106 -0.18263 0.42060 35 O -0.01167 -0.00417 -0.03902 36 O 0.01120 -0.01358 -0.04145 37 O 0.00540 -0.00241 -0.00880 38 O -0.02427 -0.00405 0.00526 39 O -0.00363 0.00512 -0.00792 40 O 0.00350 0.00168 0.00046 41 O -0.01919 0.02541 -0.06629 42 O 0.00274 0.00307 -0.01835 43 O -0.01434 -0.00015 -0.00646 44 O 0.00354 0.00151 1.34824 45 O 0.00168 0.00395 1.35145 46 O -0.00614 -0.00240 1.34165 47 Ru 0.00081 0.00179 1.69997 48 Ru -0.00651 -0.02789 -2.32336 49 Ru -0.00026 -0.01896 0.39506 50 Ru 0.01247 -0.07159 -0.41023 51 Ru -0.00479 0.00086 -0.01172 52 Ru 0.00286 -0.03287 0.01347 53 Ru 0.00062 0.01944 0.02990 54 Ru -0.02793 0.00665 -0.00686 55 Ru 0.00085 -0.00075 1.67246 56 Ru 0.00273 0.01606 -2.32378 57 Ru -0.01572 0.01859 0.40504 58 Ru 0.00901 0.11872 -0.33765 59 Ru -0.00350 -0.00268 0.00556 60 Ru -0.00330 0.01780 0.01209 61 Ru 0.02043 -0.02377 -0.01944 62 Ru -0.02066 -0.00138 0.02008 63 Ru -0.00086 0.00366 1.70957 64 Ru 0.00265 0.01525 -2.29754 65 Ru 0.00258 -0.03607 0.43040 66 Ru 0.01456 -0.01169 -0.39575 67 Ru 0.00247 0.00699 0.00678 68 Ru 0.00042 -0.00395 -0.00777 69 Ru -0.02023 -0.00525 -0.00039 70 O -0.01077 -0.00098 -0.02055 71 O 0.00377 -0.00002 0.01578 72 O 0.00480 0.00105 -0.02920 73 O 0.00988 0.01112 -0.00012 74 Ni 0.00282 0.00557 -0.00622 75 O 0.01764 0.03021 0.04001 76 H -0.01343 0.02510 0.00760 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195857 -0.004645 20.179569 ( 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 0.019291 0.025596 23.312717 ( 0.0000, 0.0000, 0.0000) 9 O 3.188818 0.002615 22.682251 ( 0.0000, 0.0000, 0.0000) 10 O 1.243149 1.558668 21.390368 ( 0.0000, 0.0000, 0.0000) 11 O 5.147363 1.560213 21.401285 ( 0.0000, 0.0000, 0.0000) 12 O -0.011007 0.053103 25.820626 ( 0.0000, 0.0000, 0.0000) 13 O 4.427458 1.527976 24.654534 ( 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 3.192856 3.108311 20.175269 ( 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 0.016016 3.061027 23.359341 ( 0.0000, 0.0000, 0.0000) 23 O 3.187400 3.085547 22.738184 ( 0.0000, 0.0000, 0.0000) 24 O 1.242182 4.653813 21.412096 ( 0.0000, 0.0000, 0.0000) 25 O 5.149166 4.651366 21.416274 ( 0.0000, 0.0000, 0.0000) 26 O 0.006079 3.091821 25.708074 ( 0.0000, 0.0000, 0.0000) 27 O 4.430343 4.659458 24.610674 ( 0.0000, 0.0000, 0.0000) 28 O 1.975147 4.697404 24.687583 ( 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 3.197295 6.208296 20.178348 ( 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 0.008227 6.149463 23.361559 ( 0.0000, 0.0000, 0.0000) 38 O 3.189666 6.195112 22.729671 ( 0.0000, 0.0000, 0.0000) 39 O 1.253168 7.757523 21.413680 ( 0.0000, 0.0000, 0.0000) 40 O 5.138303 7.759320 21.412501 ( 0.0000, 0.0000, 0.0000) 41 O -0.197223 6.267652 25.896057 ( 0.0000, 0.0000, 0.0000) 42 O 4.434449 7.819151 24.524303 ( 0.0000, 0.0000, 0.0000) 43 O 1.971943 7.788635 24.598364 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001470 -0.015042 21.416935 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191345 1.549609 21.453696 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210748 -0.010708 24.888191 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011826 1.488447 24.671648 ( 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 -0.001956 3.108029 21.397668 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197225 4.654806 21.461949 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208062 3.132418 24.837775 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015002 4.643462 24.607133 ( 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 -0.001120 6.218445 21.436809 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196212 7.766378 21.453143 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209662 6.273507 24.819906 ( 0.0000, 0.0000, 0.0000) 70 O 3.334304 6.259067 26.519728 ( 0.0000, 0.0000, 0.0000) 71 O 3.207361 3.075579 26.540019 ( 0.0000, 0.0000, 0.0000) 72 O 3.228409 -0.061310 26.580281 ( 0.0000, 0.0000, 0.0000) 73 O 1.985539 1.523864 24.669777 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009556 7.824730 24.609340 ( 0.0000, 0.0000, 1.1000) 75 O 0.492149 6.219168 27.153765 ( 0.0000, 0.0000, 0.0000) 76 H -0.206833 6.567407 27.750185 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:06:16 -4.27 +inf -539.764267 3 1 +0.0008 iter: 2 17:07:13 -3.51 -2.67 -540.948625 3 1 +0.0014 iter: 3 17:08:09 -3.67 -2.01 -539.700233 3 1 +0.0009 iter: 4 17:09:06 -4.40 -3.49 -539.699871 3 1 +0.0009 iter: 5 17:10:02 -5.02 -3.49 -539.699043 2 1 +0.0008 iter: 6 17:10:59 -5.38 -3.59 -539.697110 3 1 +0.0007 iter: 7 17:11:55 -5.96 -4.03 -539.697553 2 1 +0.0009 iter: 8 17:12:52 -5.97 -3.99 -539.697086 2 1 +0.0009 iter: 9 17:13:48 -6.10 -3.91 -539.697149 2 1 +0.0010 iter: 10 17:14:45 -6.43 -4.48 -539.697098 2 1 +0.0010 Converged after 10 iterations. Dipole moment: (-53.546558, -47.769559, -0.099606) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000836) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000000) 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, 0.000016) 9 O ( 0.000000, 0.000000, 0.000004) 10 O ( 0.000000, 0.000000, 0.000005) 11 O ( 0.000000, 0.000000, 0.000005) 12 O ( 0.000000, 0.000000, -0.000076) 13 O ( 0.000000, 0.000000, -0.000003) 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, -0.000003) 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, 0.000012) 23 O ( 0.000000, 0.000000, 0.000008) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000003) 26 O ( 0.000000, 0.000000, 0.000038) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000003) 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, -0.000002) 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, 0.000027) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000024) 42 O ( 0.000000, 0.000000, 0.000008) 43 O ( 0.000000, 0.000000, 0.000014) 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, 0.000008) 48 Ru ( 0.000000, 0.000000, 0.000008) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000013) 51 Ru ( 0.000000, 0.000000, -0.000091) 52 Ru ( 0.000000, 0.000000, -0.000007) 53 Ru ( 0.000000, 0.000000, 0.000065) 54 Ru ( 0.000000, 0.000000, -0.000228) 55 Ru ( 0.000000, 0.000000, 0.000007) 56 Ru ( 0.000000, 0.000000, 0.000011) 57 Ru ( 0.000000, 0.000000, -0.000007) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, 0.000135) 60 Ru ( 0.000000, 0.000000, 0.000014) 61 Ru ( 0.000000, 0.000000, -0.000039) 62 Ru ( 0.000000, 0.000000, 0.000218) 63 Ru ( 0.000000, 0.000000, 0.000025) 64 Ru ( 0.000000, 0.000000, 0.000013) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000013) 67 Ru ( 0.000000, 0.000000, -0.000113) 68 Ru ( 0.000000, 0.000000, 0.000030) 69 Ru ( 0.000000, 0.000000, 0.000030) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, -0.000024) 72 O ( 0.000000, 0.000000, 0.000024) 73 O ( 0.000000, 0.000000, -0.000004) 74 Ni ( 0.000000, 0.000000, 0.000630) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.351152 Potential: -573.680919 External: +0.000000 XC: -397.993057 Entropy (-ST): -0.456720 Local: +24.854086 -------------------------- Free energy: -539.925458 Extrapolated: -539.697098 Dipole-layer corrected work functions: 5.705129, 6.007326 eV Spin contamination: 0.000778 electrons Fermi level: -5.85623 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92624 0.26741 -5.92621 0.26737 0 347 -5.91564 0.25548 -5.91563 0.25546 0 348 -5.89062 0.22183 -5.89047 0.22161 0 349 -5.80038 0.08220 -5.80038 0.08220 1 346 -5.92143 0.26218 -5.92142 0.26216 1 347 -5.87708 0.20093 -5.87700 0.20080 1 348 -5.85685 0.16770 -5.85682 0.16766 1 349 -5.82735 0.11983 -5.82731 0.11978 Gap: 0.029 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00137 0.00398 -0.35997 1 O 0.00052 -0.00589 0.52756 2 O -0.46096 0.00651 -0.67682 3 O 0.46201 0.00462 -0.67728 4 O 0.00321 0.00303 0.01073 5 O -0.02021 0.09985 0.39909 6 O -0.01378 0.00747 -0.01920 7 O 0.01064 0.00823 -0.03313 8 O 0.00282 -0.00115 -0.01281 9 O 0.00077 0.01508 -0.00078 10 O 0.00029 0.00135 0.00392 11 O -0.00026 -0.00155 0.00755 12 O 0.01131 0.00578 -0.04298 13 O 0.00517 0.00369 -0.00627 14 O -0.00335 0.00785 -0.30581 15 O 0.00273 -0.01221 0.52078 16 O -0.46709 -0.00365 -0.68455 17 O 0.46606 -0.00515 -0.68195 18 O 0.00093 -0.00078 -0.00823 19 O -0.00233 -0.00109 0.04898 20 O -0.00094 -0.01072 -0.04291 21 O 0.00017 -0.00681 -0.05220 22 O -0.00676 -0.00002 0.00702 23 O 0.00341 0.00142 0.01003 24 O 0.00032 -0.00304 -0.00608 25 O -0.00431 0.00196 -0.00004 26 O 0.01473 0.00719 0.00472 27 O -0.00814 0.00472 -0.00667 28 O -0.00061 0.00053 -0.01510 29 O -0.00345 -0.02934 -0.35852 30 O -0.00393 0.01851 0.52131 31 O -0.45510 -0.00437 -0.69236 32 O 0.45524 -0.00212 -0.69200 33 O 0.00152 0.00019 0.00457 34 O -0.01102 -0.18117 0.41765 35 O -0.01237 -0.00440 -0.03691 36 O 0.01220 -0.01364 -0.03898 37 O 0.00053 -0.00908 -0.00915 38 O -0.02457 -0.00604 -0.00695 39 O -0.00408 0.00120 -0.00560 40 O 0.00514 -0.00067 0.00487 41 O 0.01685 0.03797 -0.00614 42 O 0.01145 -0.00762 -0.01886 43 O -0.01400 -0.00447 -0.00822 44 O 0.00336 0.00121 1.35077 45 O 0.00144 0.00364 1.35414 46 O -0.00572 -0.00189 1.34396 47 Ru 0.00084 0.00176 1.70307 48 Ru -0.00661 -0.02705 -2.32325 49 Ru -0.00031 -0.01872 0.39938 50 Ru 0.01227 -0.07068 -0.40695 51 Ru -0.00795 0.00123 -0.00455 52 Ru 0.00598 -0.03830 0.01053 53 Ru 0.00829 0.02094 0.04581 54 Ru -0.02846 -0.03449 0.02854 55 Ru 0.00098 -0.00069 1.67571 56 Ru 0.00262 0.01533 -2.32355 57 Ru -0.01559 0.01700 0.41037 58 Ru 0.00875 0.11871 -0.33544 59 Ru -0.00480 -0.00057 0.00744 60 Ru 0.00334 0.02302 0.01099 61 Ru 0.03652 -0.02281 0.02574 62 Ru -0.02454 0.01427 0.01184 63 Ru -0.00101 0.00360 1.71284 64 Ru 0.00262 0.01509 -2.29769 65 Ru 0.00290 -0.03467 0.43272 66 Ru 0.01424 -0.01277 -0.39349 67 Ru -0.00016 0.01382 0.00699 68 Ru 0.00446 0.00418 -0.00433 69 Ru -0.00150 0.00206 0.07895 70 O -0.00352 0.01368 -0.08253 71 O -0.00043 -0.00094 -0.02226 72 O 0.00402 -0.01086 -0.03433 73 O 0.00441 0.01178 -0.01124 74 Ni -0.00086 0.00166 -0.00661 75 O 0.01943 0.01455 -0.04266 76 H -0.00546 0.02904 -0.01261 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196258 -0.004524 20.179989 ( 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 0.019929 0.025397 23.311380 ( 0.0000, 0.0000, 0.0000) 9 O 3.188653 0.003017 22.683274 ( 0.0000, 0.0000, 0.0000) 10 O 1.242942 1.558655 21.390870 ( 0.0000, 0.0000, 0.0000) 11 O 5.147668 1.560171 21.401983 ( 0.0000, 0.0000, 0.0000) 12 O -0.009327 0.052337 25.817326 ( 0.0000, 0.0000, 0.0000) 13 O 4.428117 1.527419 24.655361 ( 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 3.192978 3.107753 20.175621 ( 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 0.015531 3.061432 23.360454 ( 0.0000, 0.0000, 0.0000) 23 O 3.187774 3.085649 22.738365 ( 0.0000, 0.0000, 0.0000) 24 O 1.242165 4.653657 21.411036 ( 0.0000, 0.0000, 0.0000) 25 O 5.148897 4.651745 21.415429 ( 0.0000, 0.0000, 0.0000) 26 O 0.008635 3.092336 25.709263 ( 0.0000, 0.0000, 0.0000) 27 O 4.429453 4.660923 24.612314 ( 0.0000, 0.0000, 0.0000) 28 O 1.975513 4.696242 24.688074 ( 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 3.197690 6.208946 20.178748 ( 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 0.008111 6.148038 23.361136 ( 0.0000, 0.0000, 0.0000) 38 O 3.186324 6.195422 22.729168 ( 0.0000, 0.0000, 0.0000) 39 O 1.252960 7.757749 21.412633 ( 0.0000, 0.0000, 0.0000) 40 O 5.138592 7.759186 21.412553 ( 0.0000, 0.0000, 0.0000) 41 O -0.197218 6.270276 25.891343 ( 0.0000, 0.0000, 0.0000) 42 O 4.433806 7.818464 24.520333 ( 0.0000, 0.0000, 0.0000) 43 O 1.971725 7.789137 24.595780 ( 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 -0.001513 -0.015319 21.416100 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191406 1.548921 21.454563 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211138 -0.010503 24.887818 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011869 1.489128 24.670348 ( 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 -0.002163 3.107956 21.397698 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196746 4.654970 21.461930 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208745 3.131566 24.838831 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014663 4.643650 24.608548 ( 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 -0.001186 6.218335 21.436823 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196016 7.766656 21.452879 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209142 6.272905 24.818742 ( 0.0000, 0.0000, 0.0000) 70 O 3.333643 6.258525 26.516209 ( 0.0000, 0.0000, 0.0000) 71 O 3.207112 3.075950 26.540720 ( 0.0000, 0.0000, 0.0000) 72 O 3.228867 -0.061037 26.578491 ( 0.0000, 0.0000, 0.0000) 73 O 1.986257 1.524888 24.670181 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010011 7.825357 24.607410 ( 0.0000, 0.0000, 1.1000) 75 O 0.494185 6.222589 27.153225 ( 0.0000, 0.0000, 0.0000) 76 H -0.208317 6.571059 27.749025 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:17:14 -3.35 +inf -540.215751 3 1 +0.0006 iter: 2 17:18:11 -2.63 -2.25 -549.233115 3 1 +0.0008 iter: 3 17:19:08 -2.77 -1.58 -539.724142 3 1 +0.0009 iter: 4 17:20:04 -3.56 -3.02 -539.725047 3 1 +0.0010 iter: 5 17:21:01 -4.32 -2.97 -539.708705 2 1 +0.0011 iter: 6 17:21:57 -4.74 -3.22 -539.699580 3 1 +0.0012 iter: 7 17:22:54 -5.27 -3.33 -539.698583 2 1 +0.0013 iter: 8 17:23:50 -5.23 -3.65 -539.697844 2 1 +0.0014 iter: 9 17:24:47 -5.70 -3.83 -539.697295 2 1 +0.0012 iter: 10 17:25:43 -5.82 -3.88 -539.697720 2 1 +0.0006 iter: 11 17:26:40 -6.06 -3.77 -539.697081 2 1 +0.0005 iter: 12 17:27:37 -6.28 -4.00 -539.697200 2 1 +0.0006 iter: 13 17:28:33 -6.56 -3.97 -539.697081 2 1 +0.0005 iter: 14 17:29:30 -6.79 -4.06 -539.697226 2 1 +0.0005 Converged after 14 iterations. Dipole moment: (-53.739505, -47.772040, -0.100089) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000408) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000003) 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, 0.000009) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000056) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 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, -0.000004) 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, 0.000009) 23 O ( 0.000000, 0.000000, 0.000007) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000026) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000003) 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, 0.000019) 38 O ( 0.000000, 0.000000, 0.000006) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000011) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, 0.000010) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000014) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, -0.000009) 51 Ru ( 0.000000, 0.000000, -0.000053) 52 Ru ( 0.000000, 0.000000, -0.000013) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, -0.000149) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000016) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, 0.000089) 60 Ru ( 0.000000, 0.000000, 0.000006) 61 Ru ( 0.000000, 0.000000, -0.000037) 62 Ru ( 0.000000, 0.000000, 0.000160) 63 Ru ( 0.000000, 0.000000, 0.000013) 64 Ru ( 0.000000, 0.000000, 0.000011) 65 Ru ( 0.000000, 0.000000, -0.000005) 66 Ru ( 0.000000, 0.000000, 0.000013) 67 Ru ( 0.000000, 0.000000, -0.000081) 68 Ru ( 0.000000, 0.000000, 0.000032) 69 Ru ( 0.000000, 0.000000, -0.000015) 70 O ( 0.000000, 0.000000, -0.000018) 71 O ( 0.000000, 0.000000, -0.000026) 72 O ( 0.000000, 0.000000, -0.000005) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000405) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.642957 Potential: -573.922465 External: +0.000000 XC: -398.016999 Entropy (-ST): -0.455886 Local: +24.827223 -------------------------- Free energy: -539.925169 Extrapolated: -539.697226 Dipole-layer corrected work functions: 5.704170, 6.007832 eV Spin contamination: 0.000638 electrons Fermi level: -5.85600 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92528 0.26663 -5.92527 0.26662 0 347 -5.91648 0.25675 -5.91647 0.25673 0 348 -5.88977 0.22091 -5.88969 0.22078 0 349 -5.80043 0.08254 -5.80043 0.08254 1 346 -5.92265 0.26378 -5.92264 0.26376 1 347 -5.87623 0.19993 -5.87619 0.19986 1 348 -5.85727 0.16879 -5.85727 0.16878 1 349 -5.82634 0.11863 -5.82632 0.11860 Gap: 0.031 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00130 0.00397 -0.35706 1 O 0.00061 -0.00577 0.53118 2 O -0.45717 0.00640 -0.67720 3 O 0.45826 0.00456 -0.67775 4 O 0.00883 0.00226 0.02204 5 O -0.02174 0.10121 0.39944 6 O -0.01456 0.00759 -0.01774 7 O 0.01165 0.00814 -0.03070 8 O 0.00386 -0.01431 -0.00959 9 O 0.00279 0.03496 -0.00543 10 O -0.00119 0.00523 0.00674 11 O 0.00069 -0.00084 0.01350 12 O 0.02533 -0.01224 -0.07449 13 O 0.01999 0.00870 -0.00807 14 O -0.00309 0.00797 -0.30252 15 O 0.00304 -0.01230 0.52204 16 O -0.46332 -0.00355 -0.68493 17 O 0.46242 -0.00518 -0.68242 18 O 0.00343 -0.00099 -0.00737 19 O -0.00370 -0.00306 0.05255 20 O -0.00247 -0.01096 -0.03965 21 O 0.00176 -0.00685 -0.04848 22 O -0.01732 -0.00746 0.01886 23 O 0.00866 0.00400 0.00685 24 O -0.00270 -0.00949 -0.01330 25 O -0.00358 0.00519 -0.00149 26 O 0.03512 0.01891 0.02934 27 O 0.00334 0.01935 -0.00910 28 O -0.00466 -0.00147 -0.01746 29 O -0.00363 -0.02974 -0.35479 30 O -0.00419 0.01885 0.52399 31 O -0.45122 -0.00428 -0.69267 32 O 0.45130 -0.00211 -0.69227 33 O 0.00375 0.00852 0.00936 34 O -0.01172 -0.18056 0.41550 35 O -0.01265 -0.00434 -0.03592 36 O 0.01241 -0.01345 -0.03758 37 O 0.00270 -0.02355 -0.02510 38 O -0.05143 -0.01163 -0.03596 39 O -0.00198 0.00629 -0.01689 40 O 0.00582 -0.00284 0.00876 41 O 0.02658 0.08790 -0.07046 42 O 0.00372 -0.00381 -0.04957 43 O -0.03469 0.00722 -0.02501 44 O 0.00348 0.00113 1.35444 45 O 0.00158 0.00340 1.35810 46 O -0.00555 -0.00182 1.34802 47 Ru 0.00079 0.00169 1.69633 48 Ru -0.00680 -0.02642 -2.31157 49 Ru 0.00058 -0.01789 0.40751 50 Ru 0.01215 -0.06821 -0.40021 51 Ru -0.00385 0.00956 -0.00134 52 Ru 0.00209 -0.01043 -0.00534 53 Ru -0.00625 -0.00168 0.02173 54 Ru -0.00954 -0.04803 0.06607 55 Ru 0.00090 -0.00059 1.66900 56 Ru 0.00209 0.01514 -2.31131 57 Ru -0.01546 0.01562 0.42340 58 Ru 0.00827 0.11798 -0.32647 59 Ru -0.00042 0.00214 0.00181 60 Ru 0.00608 0.01130 0.00208 61 Ru 0.00881 -0.00148 0.02698 62 Ru -0.00799 0.02553 -0.01136 63 Ru -0.00093 0.00359 1.70579 64 Ru 0.00228 0.01452 -2.28541 65 Ru 0.00476 -0.03308 0.44020 66 Ru 0.01411 -0.01494 -0.38820 67 Ru 0.00053 0.01366 0.00008 68 Ru 0.00431 -0.00250 0.00303 69 Ru -0.00814 0.02336 0.06137 70 O -0.00670 0.01815 -0.04046 71 O -0.00110 0.00262 0.00139 72 O 0.00712 -0.02200 -0.00377 73 O 0.02941 0.02832 -0.02073 74 Ni -0.00135 -0.00152 -0.01799 75 O 0.00123 0.07623 -0.00742 76 H 0.06726 0.01278 -0.08003 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196982 -0.004277 20.180981 ( 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 0.020667 0.024363 23.310270 ( 0.0000, 0.0000, 0.0000) 9 O 3.188589 0.004816 22.683852 ( 0.0000, 0.0000, 0.0000) 10 O 1.242678 1.558903 21.391537 ( 0.0000, 0.0000, 0.0000) 11 O 5.148023 1.560130 21.403024 ( 0.0000, 0.0000, 0.0000) 12 O -0.006756 0.050600 25.812007 ( 0.0000, 0.0000, 0.0000) 13 O 4.429705 1.527262 24.656155 ( 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 3.193245 3.107220 20.175734 ( 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 0.014462 3.061597 23.361921 ( 0.0000, 0.0000, 0.0000) 23 O 3.188415 3.086025 22.738584 ( 0.0000, 0.0000, 0.0000) 24 O 1.241976 4.653095 21.409554 ( 0.0000, 0.0000, 0.0000) 25 O 5.148575 4.652212 21.414513 ( 0.0000, 0.0000, 0.0000) 26 O 0.012437 3.093401 25.711721 ( 0.0000, 0.0000, 0.0000) 27 O 4.429531 4.662871 24.613644 ( 0.0000, 0.0000, 0.0000) 28 O 1.975586 4.695088 24.688169 ( 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 3.198218 6.210033 20.179330 ( 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 0.008086 6.145814 23.359534 ( 0.0000, 0.0000, 0.0000) 38 O 3.181386 6.195314 22.726705 ( 0.0000, 0.0000, 0.0000) 39 O 1.252799 7.758150 21.410958 ( 0.0000, 0.0000, 0.0000) 40 O 5.138918 7.758876 21.412877 ( 0.0000, 0.0000, 0.0000) 41 O -0.196736 6.276083 25.884521 ( 0.0000, 0.0000, 0.0000) 42 O 4.432912 7.817951 24.514563 ( 0.0000, 0.0000, 0.0000) 43 O 1.970366 7.790293 24.592310 ( 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 -0.001386 -0.015207 21.415327 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191343 1.549614 21.454439 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211061 -0.011428 24.885785 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012930 1.488695 24.671057 ( 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 -0.002221 3.108030 21.397305 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196447 4.654564 21.461272 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208338 3.131689 24.840932 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015044 4.644433 24.608594 ( 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 -0.001299 6.218211 21.436290 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195848 7.766745 21.452817 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.208792 6.273408 24.817512 ( 0.0000, 0.0000, 0.0000) 70 O 3.333039 6.258412 26.514094 ( 0.0000, 0.0000, 0.0000) 71 O 3.206845 3.076523 26.542489 ( 0.0000, 0.0000, 0.0000) 72 O 3.229511 -0.061555 26.578181 ( 0.0000, 0.0000, 0.0000) 73 O 1.988548 1.526828 24.670080 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010400 7.825899 24.604707 ( 0.0000, 0.0000, 1.1000) 75 O 0.496227 6.228850 27.153627 ( 0.0000, 0.0000, 0.0000) 76 H -0.207807 6.575045 27.745174 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:32:00 -2.83 +inf -543.511464 2 1 +0.0009 iter: 2 17:32:57 -1.57 -1.76 -608.834911 36 1 +0.0012 iter: 3 17:33:53 -1.90 -1.27 -541.368180 36 1 +0.0004 iter: 4 17:34:49 -2.49 -2.07 -540.045286 3 1 +0.0005 iter: 5 17:35:46 -2.59 -2.42 -539.868381 3 1 +0.0007 iter: 6 17:36:42 -3.72 -2.48 -539.733669 3 1 +0.0007 iter: 7 17:37:39 -3.96 -2.93 -539.700866 3 1 +0.0008 iter: 8 17:38:35 -4.38 -3.36 -539.698459 2 1 +0.0010 iter: 9 17:39:32 -4.70 -3.45 -539.697275 3 1 +0.0009 iter: 10 17:40:28 -4.88 -3.44 -539.717752 3 1 +0.0009 iter: 11 17:41:25 -5.08 -2.95 -539.696688 2 1 +0.0010 iter: 12 17:42:21 -5.43 -3.57 -539.696758 2 1 +0.0012 iter: 13 17:43:17 -5.76 -3.55 -539.696488 2 1 +0.0004 iter: 14 17:44:14 -5.80 -3.57 -539.695454 2 1 +0.0003 iter: 15 17:45:10 -6.08 -3.81 -539.696125 2 1 +0.0002 iter: 16 17:46:07 -5.97 -3.66 -539.695330 2 1 +0.0003 iter: 17 17:47:03 -6.38 -3.96 -539.695273 2 1 +0.0004 iter: 18 17:48:00 -6.04 -4.00 -539.694798 2 1 +0.0004 Converged after 18 iterations. Dipole moment: (-54.122121, -47.662628, -0.102328) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000334) 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, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000011) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000034) 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, -0.000003) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000004) 23 O ( 0.000000, 0.000000, 0.000005) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000007) 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, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000002) 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, 0.000016) 38 O ( 0.000000, 0.000000, 0.000006) 39 O ( 0.000000, 0.000000, -0.000004) 40 O ( 0.000000, 0.000000, -0.000004) 41 O ( 0.000000, 0.000000, 0.000014) 42 O ( 0.000000, 0.000000, 0.000007) 43 O ( 0.000000, 0.000000, 0.000012) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000007) 46 O ( 0.000000, 0.000000, -0.000006) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, -0.000017) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000008) 51 Ru ( 0.000000, 0.000000, -0.000083) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, 0.000018) 54 Ru ( 0.000000, 0.000000, -0.000137) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000030) 57 Ru ( 0.000000, 0.000000, -0.000005) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000069) 60 Ru ( 0.000000, 0.000000, 0.000014) 61 Ru ( 0.000000, 0.000000, -0.000025) 62 Ru ( 0.000000, 0.000000, 0.000072) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, -0.000011) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000006) 67 Ru ( 0.000000, 0.000000, -0.000069) 68 Ru ( 0.000000, 0.000000, 0.000024) 69 Ru ( 0.000000, 0.000000, 0.000008) 70 O ( 0.000000, 0.000000, -0.000009) 71 O ( 0.000000, 0.000000, -0.000018) 72 O ( 0.000000, 0.000000, 0.000000) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000538) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.193846 Potential: -574.489002 External: +0.000000 XC: -398.021252 Entropy (-ST): -0.456305 Local: +24.849762 -------------------------- Free energy: -539.922951 Extrapolated: -539.694798 Dipole-layer corrected work functions: 5.705040, 6.015495 eV Spin contamination: 0.000648 electrons Fermi level: -5.86027 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92997 0.26707 -5.92994 0.26705 0 347 -5.91955 0.25532 -5.91956 0.25533 0 348 -5.89653 0.22458 -5.89643 0.22444 0 349 -5.80441 0.08218 -5.80441 0.08218 1 346 -5.92522 0.26189 -5.92524 0.26191 1 347 -5.88192 0.20219 -5.88188 0.20213 1 348 -5.86080 0.16756 -5.86080 0.16755 1 349 -5.83085 0.11901 -5.83084 0.11900 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00121 0.00384 -0.36674 1 O 0.00014 -0.00672 0.52576 2 O -0.46156 0.00632 -0.67142 3 O 0.46250 0.00458 -0.67199 4 O 0.00512 0.00908 -0.00883 5 O -0.02286 0.10406 0.38104 6 O -0.01571 0.00688 -0.02238 7 O 0.01378 0.00700 -0.03370 8 O -0.00437 0.00545 0.00661 9 O 0.00459 0.00148 -0.02176 10 O 0.00080 0.00760 -0.00103 11 O -0.00428 -0.00428 0.00193 12 O 0.01303 -0.01043 0.01552 13 O -0.00043 0.02282 -0.00761 14 O -0.00324 0.00910 -0.31257 15 O 0.00287 -0.01210 0.51775 16 O -0.46747 -0.00355 -0.67923 17 O 0.46662 -0.00521 -0.67692 18 O 0.00519 0.00018 -0.02096 19 O -0.00389 -0.00544 0.04414 20 O -0.00624 -0.01053 -0.04200 21 O 0.00567 -0.00604 -0.04979 22 O -0.00331 0.02081 -0.02450 23 O 0.00432 0.01124 0.00594 24 O -0.01131 -0.01060 -0.00235 25 O -0.00532 -0.00869 0.01101 26 O -0.00555 -0.01948 -0.00530 27 O 0.02533 -0.02821 -0.02665 28 O -0.01608 0.01228 -0.02145 29 O -0.00325 -0.03005 -0.36445 30 O -0.00403 0.01965 0.51776 31 O -0.45566 -0.00406 -0.68689 32 O 0.45571 -0.00207 -0.68660 33 O -0.00464 -0.01057 -0.01208 34 O -0.01193 -0.17807 0.40381 35 O -0.01534 -0.00364 -0.03968 36 O 0.01536 -0.01240 -0.04056 37 O 0.00279 -0.00538 -0.02480 38 O 0.01867 -0.00861 -0.02980 39 O 0.00316 -0.00196 -0.00283 40 O -0.00869 0.00046 0.01056 41 O 0.12576 0.02162 0.23303 42 O 0.00567 -0.00840 -0.01055 43 O 0.00368 -0.00772 -0.00642 44 O 0.00350 0.00072 1.35561 45 O 0.00178 0.00322 1.35915 46 O -0.00500 -0.00174 1.34923 47 Ru 0.00080 0.00178 1.69887 48 Ru -0.00637 -0.02555 -2.32019 49 Ru 0.00111 -0.01608 0.40439 50 Ru 0.01125 -0.06798 -0.41571 51 Ru -0.00751 0.00964 0.00341 52 Ru 0.00773 -0.02427 0.02204 53 Ru 0.01203 0.02741 0.02840 54 Ru -0.01245 0.05115 -0.02797 55 Ru 0.00096 -0.00045 1.67160 56 Ru 0.00158 0.01441 -2.32100 57 Ru -0.01555 0.01342 0.41115 58 Ru 0.00827 0.11801 -0.34358 59 Ru -0.01057 0.00191 0.03966 60 Ru 0.00265 0.01813 0.01148 61 Ru 0.06995 -0.00971 -0.03569 62 Ru -0.02580 -0.01283 -0.00760 63 Ru -0.00096 0.00326 1.70810 64 Ru 0.00171 0.01441 -2.29359 65 Ru 0.00496 -0.03036 0.43434 66 Ru 0.01437 -0.01492 -0.40321 67 Ru 0.00533 0.00456 -0.00469 68 Ru 0.00687 0.02239 -0.00291 69 Ru -0.03718 0.02330 -0.03332 70 O 0.00292 0.03813 0.05986 71 O 0.01071 -0.00800 0.01297 72 O 0.00574 -0.03068 -0.01635 73 O -0.01249 -0.00722 -0.02156 74 Ni -0.01295 -0.01129 -0.05081 75 O -0.14570 0.03707 -0.22465 76 H -0.00055 0.03696 -0.03025 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197048 -0.004191 20.180905 ( 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 0.020566 0.024329 23.310497 ( 0.0000, 0.0000, 0.0000) 9 O 3.188673 0.004957 22.683596 ( 0.0000, 0.0000, 0.0000) 10 O 1.242696 1.559011 21.391514 ( 0.0000, 0.0000, 0.0000) 11 O 5.147972 1.560094 21.403048 ( 0.0000, 0.0000, 0.0000) 12 O -0.006649 0.050297 25.812386 ( 0.0000, 0.0000, 0.0000) 13 O 4.429713 1.527572 24.656068 ( 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 3.193301 3.107254 20.175537 ( 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 0.014343 3.061789 23.361657 ( 0.0000, 0.0000, 0.0000) 23 O 3.188495 3.086135 22.738614 ( 0.0000, 0.0000, 0.0000) 24 O 1.241823 4.652975 21.409535 ( 0.0000, 0.0000, 0.0000) 25 O 5.148560 4.652114 21.414642 ( 0.0000, 0.0000, 0.0000) 26 O 0.012306 3.093207 25.711734 ( 0.0000, 0.0000, 0.0000) 27 O 4.429991 4.662435 24.613276 ( 0.0000, 0.0000, 0.0000) 28 O 1.975353 4.695282 24.687947 ( 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 3.198176 6.209924 20.179176 ( 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 0.008148 6.145775 23.359170 ( 0.0000, 0.0000, 0.0000) 38 O 3.181591 6.195167 22.726251 ( 0.0000, 0.0000, 0.0000) 39 O 1.252844 7.758144 21.410913 ( 0.0000, 0.0000, 0.0000) 40 O 5.138804 7.758879 21.412990 ( 0.0000, 0.0000, 0.0000) 41 O -0.195694 6.276514 25.886577 ( 0.0000, 0.0000, 0.0000) 42 O 4.432914 7.817971 24.514626 ( 0.0000, 0.0000, 0.0000) 43 O 1.970342 7.790269 24.592434 ( 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 -0.001425 -0.015021 21.415335 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191395 1.549476 21.454577 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211053 -0.011299 24.886015 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012889 1.489318 24.670760 ( 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 -0.002313 3.108048 21.397692 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196478 4.654722 21.461427 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208764 3.131676 24.840434 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014836 4.644214 24.608349 ( 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 -0.001232 6.218222 21.436199 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195898 7.766850 21.452814 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.208415 6.273754 24.816914 ( 0.0000, 0.0000, 0.0000) 70 O 3.333114 6.258853 26.515374 ( 0.0000, 0.0000, 0.0000) 71 O 3.207013 3.076412 26.542926 ( 0.0000, 0.0000, 0.0000) 72 O 3.229562 -0.061917 26.578209 ( 0.0000, 0.0000, 0.0000) 73 O 1.988576 1.526760 24.669858 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010270 7.825763 24.604217 ( 0.0000, 0.0000, 1.1000) 75 O 0.494871 6.229366 27.152207 ( 0.0000, 0.0000, 0.0000) 76 H -0.207539 6.575222 27.744675 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:50:30 -3.49 +inf -540.937230 3 1 +0.0001 iter: 2 17:51:27 -2.36 -2.09 -557.660995 3 1 +0.0004 iter: 3 17:52:23 -2.50 -1.47 -539.809944 3 1 +0.0003 iter: 4 17:53:20 -3.38 -2.66 -539.750280 3 1 +0.0004 iter: 5 17:54:17 -4.21 -2.82 -539.709458 2 1 +0.0004 iter: 6 17:55:13 -4.60 -3.22 -539.704089 3 1 +0.0004 iter: 7 17:56:10 -5.13 -3.14 -539.700861 3 1 +0.0004 iter: 8 17:57:07 -4.82 -3.30 -539.700146 2 1 +0.0005 iter: 9 17:58:03 -5.42 -3.45 -539.698688 1 1 +0.0005 iter: 10 17:59:00 -5.65 -3.37 -539.696991 2 1 +0.0006 iter: 11 17:59:57 -5.78 -3.91 -539.696640 2 1 +0.0006 iter: 12 18:00:53 -6.12 -4.01 -539.696564 2 1 +0.0004 Converged after 12 iterations. Dipole moment: (-54.143627, -47.646254, -0.103376) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000290) 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, -0.000000) 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, 0.000004) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000035) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 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, -0.000002) 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, 0.000003) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000004) 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, 0.000009) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000006) 43 O ( 0.000000, 0.000000, 0.000009) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000005) 51 Ru ( 0.000000, 0.000000, -0.000066) 52 Ru ( 0.000000, 0.000000, -0.000008) 53 Ru ( 0.000000, 0.000000, 0.000017) 54 Ru ( 0.000000, 0.000000, -0.000133) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, -0.000005) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000064) 60 Ru ( 0.000000, 0.000000, 0.000007) 61 Ru ( 0.000000, 0.000000, -0.000012) 62 Ru ( 0.000000, 0.000000, 0.000045) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000060) 68 Ru ( 0.000000, 0.000000, 0.000024) 69 Ru ( 0.000000, 0.000000, 0.000017) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000010) 72 O ( 0.000000, 0.000000, 0.000003) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000404) 75 O ( 0.000000, 0.000000, -0.000006) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.899000 Potential: -574.226921 External: +0.000000 XC: -398.028304 Entropy (-ST): -0.455742 Local: +24.887531 -------------------------- Free energy: -539.924435 Extrapolated: -539.696564 Dipole-layer corrected work functions: 5.707004, 6.020639 eV Spin contamination: 0.000472 electrons Fermi level: -5.86382 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.93308 0.26661 -5.93306 0.26659 0 347 -5.92346 0.25575 -5.92346 0.25574 0 348 -5.89931 0.22346 -5.89924 0.22335 0 349 -5.80804 0.08227 -5.80804 0.08227 1 346 -5.92927 0.26245 -5.92927 0.26244 1 347 -5.88505 0.20152 -5.88502 0.20148 1 348 -5.86464 0.16804 -5.86464 0.16803 1 349 -5.83416 0.11863 -5.83415 0.11862 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00127 0.00343 -0.35690 1 O 0.00002 -0.00650 0.52828 2 O -0.45803 0.00628 -0.68280 3 O 0.45897 0.00454 -0.68321 4 O 0.00215 0.00983 -0.01575 5 O -0.02220 0.10445 0.38683 6 O -0.01551 0.00713 -0.01813 7 O 0.01352 0.00746 -0.02964 8 O -0.01121 -0.00043 0.03400 9 O 0.00505 -0.01072 -0.05240 10 O 0.00501 0.00519 -0.00435 11 O -0.01192 -0.00831 -0.00257 12 O 0.00326 0.00255 0.06886 13 O -0.02367 0.03627 -0.01628 14 O -0.00335 0.00941 -0.30230 15 O 0.00278 -0.01181 0.51996 16 O -0.46405 -0.00355 -0.69021 17 O 0.46316 -0.00538 -0.68787 18 O 0.00434 0.00633 -0.03548 19 O -0.00314 -0.00479 0.04530 20 O -0.00557 -0.01057 -0.03802 21 O 0.00499 -0.00624 -0.04599 22 O 0.00418 0.02800 -0.03871 23 O -0.00511 0.01066 0.02748 24 O -0.01331 -0.00299 0.00834 25 O -0.00616 -0.01906 0.01762 26 O -0.02288 -0.04237 -0.03802 27 O 0.04396 -0.07543 -0.03800 28 O -0.01588 0.03889 -0.03000 29 O -0.00309 -0.02990 -0.35452 30 O -0.00399 0.01926 0.52092 31 O -0.45215 -0.00400 -0.69799 32 O 0.45219 -0.00193 -0.69770 33 O -0.00896 -0.02765 -0.01766 34 O -0.01207 -0.17846 0.41042 35 O -0.01510 -0.00383 -0.03502 36 O 0.01520 -0.01254 -0.03586 37 O -0.00032 0.02370 -0.01118 38 O 0.05576 -0.01642 -0.00877 39 O 0.00798 -0.01198 0.00884 40 O -0.02087 0.00474 0.01041 41 O 0.22608 0.00073 0.51413 42 O 0.02227 -0.00983 0.02662 43 O 0.03295 -0.03591 0.01949 44 O 0.00346 0.00080 1.34919 45 O 0.00175 0.00308 1.35193 46 O -0.00478 -0.00169 1.34261 47 Ru 0.00082 0.00181 1.69139 48 Ru -0.00647 -0.02579 -2.32340 49 Ru 0.00141 -0.01599 0.41206 50 Ru 0.01148 -0.06687 -0.40184 51 Ru -0.00692 0.00057 -0.01139 52 Ru 0.00564 -0.01888 0.00872 53 Ru 0.01134 0.01783 0.04351 54 Ru -0.00005 0.00719 0.01510 55 Ru 0.00097 -0.00039 1.66469 56 Ru 0.00177 0.01487 -2.32346 57 Ru -0.01543 0.01349 0.42171 58 Ru 0.00828 0.11675 -0.32952 59 Ru -0.00647 0.00569 0.01500 60 Ru 0.00066 0.01311 -0.00181 61 Ru 0.05260 -0.00861 0.02644 62 Ru -0.01625 -0.00934 -0.00551 63 Ru -0.00103 0.00326 1.70084 64 Ru 0.00191 0.01420 -2.29672 65 Ru 0.00485 -0.03060 0.44191 66 Ru 0.01391 -0.01439 -0.38889 67 Ru 0.00310 0.00466 -0.01043 68 Ru 0.00517 0.01875 -0.00840 69 Ru -0.02113 0.01439 0.01693 70 O 0.00948 0.04093 0.05898 71 O 0.00708 -0.00886 0.00675 72 O 0.00306 -0.03598 -0.02415 73 O -0.03417 -0.03986 -0.02606 74 Ni -0.01175 -0.00163 -0.03529 75 O -0.25755 0.02444 -0.45497 76 H -0.04214 0.04361 -0.00697 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198059 -0.003477 20.181338 ( 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 0.020895 0.023397 23.310236 ( 0.0000, 0.0000, 0.0000) 9 O 3.188946 0.006992 22.683059 ( 0.0000, 0.0000, 0.0000) 10 O 1.242516 1.559684 21.392074 ( 0.0000, 0.0000, 0.0000) 11 O 5.148083 1.559834 21.404197 ( 0.0000, 0.0000, 0.0000) 12 O -0.003534 0.047346 25.809168 ( 0.0000, 0.0000, 0.0000) 13 O 4.431102 1.528780 24.656476 ( 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 3.193820 3.106779 20.174664 ( 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 0.012828 3.063204 23.361791 ( 0.0000, 0.0000, 0.0000) 23 O 3.189485 3.087022 22.739160 ( 0.0000, 0.0000, 0.0000) 24 O 1.240930 4.651933 21.407940 ( 0.0000, 0.0000, 0.0000) 25 O 5.148101 4.652093 21.414276 ( 0.0000, 0.0000, 0.0000) 26 O 0.015406 3.093091 25.713895 ( 0.0000, 0.0000, 0.0000) 27 O 4.431924 4.662241 24.613025 ( 0.0000, 0.0000, 0.0000) 28 O 1.974435 4.694908 24.686946 ( 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 3.198502 6.210364 20.178975 ( 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 0.008341 6.143452 23.356133 ( 0.0000, 0.0000, 0.0000) 38 O 3.177764 6.194508 22.722134 ( 0.0000, 0.0000, 0.0000) 39 O 1.252870 7.758437 21.409076 ( 0.0000, 0.0000, 0.0000) 40 O 5.138559 7.758619 21.413811 ( 0.0000, 0.0000, 0.0000) 41 O -0.189689 6.283854 25.891251 ( 0.0000, 0.0000, 0.0000) 42 O 4.432106 7.817250 24.509191 ( 0.0000, 0.0000, 0.0000) 43 O 1.969330 7.791041 24.589465 ( 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 -0.001624 -0.014207 21.414395 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191695 1.548671 21.455647 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211317 -0.011008 24.885877 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013266 1.492379 24.669198 ( 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 -0.002954 3.108171 21.399397 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196230 4.655437 21.461674 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211433 3.131131 24.839879 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013726 4.643741 24.607943 ( 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 -0.001013 6.218177 21.435404 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195993 7.767717 21.452501 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.206019 6.275519 24.812825 ( 0.0000, 0.0000, 0.0000) 70 O 3.332786 6.260821 26.518420 ( 0.0000, 0.0000, 0.0000) 71 O 3.207555 3.076403 26.546680 ( 0.0000, 0.0000, 0.0000) 72 O 3.230490 -0.063995 26.577114 ( 0.0000, 0.0000, 0.0000) 73 O 1.990485 1.528149 24.668757 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010063 7.825776 24.598975 ( 0.0000, 0.0000, 1.1000) 75 O 0.489932 6.237814 27.144034 ( 0.0000, 0.0000, 0.0000) 76 H -0.207019 6.580871 27.739255 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:03:24 -2.83 +inf -539.728795 3 1 +0.0004 iter: 2 18:04:20 -3.64 -2.84 -539.721266 3 1 +0.0004 iter: 3 18:05:17 -4.04 -3.02 -539.788285 3 1 +0.0003 iter: 4 18:06:14 -4.45 -2.58 -539.704223 3 1 +0.0004 iter: 5 18:07:11 -4.92 -3.26 -539.703704 2 1 +0.0004 iter: 6 18:08:07 -4.82 -3.15 -539.697329 3 1 +0.0004 iter: 7 18:09:04 -4.62 -3.46 -539.696303 2 1 +0.0004 iter: 8 18:10:00 -5.32 -3.58 -539.696334 3 1 +0.0005 iter: 9 18:10:57 -5.23 -3.37 -539.696230 2 1 +0.0005 iter: 10 18:11:53 -5.34 -3.52 -539.695232 2 1 +0.0005 iter: 11 18:12:50 -5.54 -3.75 -539.695220 3 1 +0.0004 iter: 12 18:13:46 -5.75 -3.73 -539.694923 2 1 +0.0005 iter: 13 18:14:43 -5.63 -3.83 -539.695085 2 1 +0.0005 iter: 14 18:15:40 -5.79 -3.81 -539.694639 2 1 +0.0005 iter: 15 18:16:36 -5.74 -3.87 -539.694819 2 1 +0.0006 iter: 16 18:17:32 -5.75 -3.94 -539.694608 2 1 +0.0004 iter: 17 18:18:29 -5.97 -4.09 -539.694834 2 1 +0.0001 iter: 18 18:19:25 -5.93 -3.92 -539.694474 2 1 +0.0000 iter: 19 18:20:22 -6.25 -4.15 -539.694571 2 1 +0.0001 Converged after 19 iterations. Dipole moment: (-54.612622, -47.480687, -0.102400) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000053) 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, -0.000004) 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, 0.000006) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000018) 13 O ( 0.000000, 0.000000, 0.000000) 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, -0.000005) 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, 0.000004) 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, 0.000002) 29 O ( 0.000000, 0.000000, 0.000001) 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, -0.000004) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000008) 38 O ( 0.000000, 0.000000, 0.000008) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, 0.000008) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000006) 48 Ru ( 0.000000, 0.000000, 0.000009) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, -0.000047) 52 Ru ( 0.000000, 0.000000, -0.000013) 53 Ru ( 0.000000, 0.000000, -0.000019) 54 Ru ( 0.000000, 0.000000, -0.000073) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000047) 60 Ru ( 0.000000, 0.000000, 0.000006) 61 Ru ( 0.000000, 0.000000, -0.000030) 62 Ru ( 0.000000, 0.000000, 0.000019) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000004) 65 Ru ( 0.000000, 0.000000, -0.000005) 66 Ru ( 0.000000, 0.000000, 0.000006) 67 Ru ( 0.000000, 0.000000, -0.000036) 68 Ru ( 0.000000, 0.000000, 0.000017) 69 Ru ( 0.000000, 0.000000, -0.000033) 70 O ( 0.000000, 0.000000, -0.000031) 71 O ( 0.000000, 0.000000, -0.000020) 72 O ( 0.000000, 0.000000, -0.000019) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000295) 75 O ( 0.000000, 0.000000, -0.000003) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.444894 Potential: -573.714534 External: +0.000000 XC: -398.099387 Entropy (-ST): -0.455465 Local: +24.902188 -------------------------- Free energy: -539.922303 Extrapolated: -539.694571 Dipole-layer corrected work functions: 5.705032, 6.015705 eV Spin contamination: 0.000501 electrons Fermi level: -5.86037 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92913 0.26607 -5.92913 0.26607 0 347 -5.92038 0.25618 -5.92037 0.25618 0 348 -5.89557 0.22303 -5.89553 0.22297 0 349 -5.80404 0.08160 -5.80405 0.08161 1 346 -5.92631 0.26299 -5.92630 0.26299 1 347 -5.88241 0.20282 -5.88241 0.20281 1 348 -5.86121 0.16806 -5.86121 0.16807 1 349 -5.83056 0.11841 -5.83057 0.11842 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00120 0.00529 -0.35983 1 O -0.00018 -0.00663 0.52984 2 O -0.45670 0.00616 -0.67925 3 O 0.45748 0.00454 -0.68005 4 O -0.00216 0.00227 -0.02710 5 O -0.02453 0.10998 0.37412 6 O -0.01128 0.00616 -0.02314 7 O 0.01039 0.00572 -0.03248 8 O -0.01171 0.04814 -0.00485 9 O -0.00413 -0.05365 -0.00224 10 O 0.00409 0.00793 0.00345 11 O -0.00857 0.00477 0.00129 12 O 0.00303 0.06986 0.00063 13 O -0.02045 -0.00626 -0.00515 14 O -0.00325 0.00986 -0.30600 15 O 0.00297 -0.01177 0.51880 16 O -0.46247 -0.00348 -0.68692 17 O 0.46176 -0.00546 -0.68479 18 O 0.00419 0.00518 -0.00216 19 O -0.00740 -0.01103 0.06230 20 O -0.00285 -0.01002 -0.04232 21 O 0.00294 -0.00537 -0.04945 22 O 0.01543 0.01283 -0.00938 23 O -0.00574 0.00402 0.00133 24 O 0.01056 0.01109 0.01084 25 O -0.00761 -0.00845 0.01521 26 O -0.03930 -0.01565 -0.03858 27 O -0.01905 -0.00360 0.00598 28 O 0.02505 0.02922 -0.00640 29 O -0.00266 -0.03113 -0.35656 30 O -0.00420 0.01926 0.52212 31 O -0.45040 -0.00394 -0.69495 32 O 0.45044 -0.00183 -0.69476 33 O -0.00903 -0.01749 -0.01061 34 O -0.01346 -0.17699 0.39832 35 O -0.01229 -0.00310 -0.03675 36 O 0.01290 -0.01117 -0.03672 37 O -0.01317 0.02434 0.05499 38 O 0.07168 0.00986 0.03246 39 O 0.00187 0.00291 0.01321 40 O 0.00433 0.01517 0.00160 41 O -0.17773 -0.10727 -0.25151 42 O 0.00596 0.00676 0.01901 43 O 0.02335 0.00805 -0.01399 44 O 0.00390 0.00057 1.35313 45 O 0.00248 0.00260 1.35755 46 O -0.00517 -0.00121 1.34691 47 Ru 0.00088 0.00215 1.69870 48 Ru -0.00673 -0.02472 -2.31587 49 Ru 0.00226 -0.01479 0.41018 50 Ru 0.01095 -0.06519 -0.40672 51 Ru 0.00300 -0.03154 0.00788 52 Ru -0.00655 0.05684 -0.01930 53 Ru 0.02108 0.02294 -0.00768 54 Ru 0.02033 -0.12328 0.06605 55 Ru 0.00091 -0.00009 1.67108 56 Ru 0.00138 0.01480 -2.31518 57 Ru -0.01560 0.01244 0.41725 58 Ru 0.00741 0.11571 -0.33670 59 Ru -0.00296 0.00017 -0.04198 60 Ru -0.01172 -0.05132 -0.04547 61 Ru 0.00653 0.03212 0.21722 62 Ru 0.00430 0.05553 0.02848 63 Ru -0.00105 0.00261 1.70759 64 Ru 0.00175 0.01321 -2.28925 65 Ru 0.00586 -0.02859 0.43586 66 Ru 0.01293 -0.01590 -0.39764 67 Ru -0.00624 0.00416 -0.03516 68 Ru -0.00020 0.01938 -0.01954 69 Ru 0.05355 -0.06065 0.32910 70 O -0.01671 0.01861 -0.29393 71 O 0.00994 0.00499 -0.20447 72 O 0.00430 -0.01834 0.00152 73 O -0.04203 -0.03690 -0.01224 74 Ni -0.01936 -0.00319 0.00058 75 O 0.23758 -0.04847 0.09371 76 H -0.14737 0.11195 0.10489 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197602 -0.003882 20.180891 ( 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 0.020603 0.024319 23.310141 ( 0.0000, 0.0000, 0.0000) 9 O 3.188834 0.005267 22.683521 ( 0.0000, 0.0000, 0.0000) 10 O 1.242631 1.559364 21.391849 ( 0.0000, 0.0000, 0.0000) 11 O 5.147948 1.559936 21.403744 ( 0.0000, 0.0000, 0.0000) 12 O -0.004930 0.049139 25.811014 ( 0.0000, 0.0000, 0.0000) 13 O 4.430019 1.528077 24.656155 ( 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 3.193630 3.106935 20.175131 ( 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 0.013579 3.062639 23.361820 ( 0.0000, 0.0000, 0.0000) 23 O 3.189094 3.086537 22.738832 ( 0.0000, 0.0000, 0.0000) 24 O 1.241376 4.652550 21.408626 ( 0.0000, 0.0000, 0.0000) 25 O 5.148252 4.652123 21.414504 ( 0.0000, 0.0000, 0.0000) 26 O 0.013646 3.092978 25.712669 ( 0.0000, 0.0000, 0.0000) 27 O 4.430297 4.662365 24.613417 ( 0.0000, 0.0000, 0.0000) 28 O 1.975077 4.695220 24.687534 ( 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 3.198269 6.209925 20.178913 ( 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 0.008234 6.144717 23.358152 ( 0.0000, 0.0000, 0.0000) 38 O 3.180010 6.194983 22.724822 ( 0.0000, 0.0000, 0.0000) 39 O 1.252885 7.758434 21.409933 ( 0.0000, 0.0000, 0.0000) 40 O 5.138692 7.758955 21.413413 ( 0.0000, 0.0000, 0.0000) 41 O -0.192648 6.279564 25.888456 ( 0.0000, 0.0000, 0.0000) 42 O 4.432424 7.817524 24.511634 ( 0.0000, 0.0000, 0.0000) 43 O 1.970100 7.790541 24.590530 ( 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 -0.001659 -0.014806 21.414690 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191598 1.548537 21.455649 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211421 -0.010286 24.886737 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012496 1.491033 24.669719 ( 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 -0.002797 3.108063 21.398783 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196151 4.655221 21.461636 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211178 3.131035 24.840268 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013693 4.644063 24.608993 ( 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 -0.001035 6.218362 21.435791 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195977 7.767520 21.452350 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.206562 6.274154 24.815955 ( 0.0000, 0.0000, 0.0000) 70 O 3.332522 6.260085 26.515226 ( 0.0000, 0.0000, 0.0000) 71 O 3.207465 3.076345 26.543710 ( 0.0000, 0.0000, 0.0000) 72 O 3.230197 -0.063087 26.577201 ( 0.0000, 0.0000, 0.0000) 73 O 1.988732 1.527162 24.669063 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010029 7.825839 24.601115 ( 0.0000, 0.0000, 1.1000) 75 O 0.492475 6.234075 27.146370 ( 0.0000, 0.0000, 0.0000) 76 H -0.208385 6.579375 27.742663 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:22:53 -3.24 +inf -540.344154 3 1 +0.0003 iter: 2 18:23:51 -2.43 -2.17 -549.954809 3 1 +0.0002 iter: 3 18:24:49 -2.72 -1.63 -539.899740 3 1 +0.0002 iter: 4 18:25:46 -3.28 -2.52 -539.735775 3 1 +0.0003 iter: 5 18:26:44 -3.63 -2.87 -539.700719 3 1 +0.0004 iter: 6 18:27:42 -4.62 -3.36 -539.704234 2 1 +0.0004 iter: 7 18:28:40 -4.71 -3.24 -539.698535 2 1 +0.0005 iter: 8 18:29:38 -5.35 -3.61 -539.698234 2 1 +0.0005 iter: 9 18:30:36 -5.56 -3.79 -539.697911 3 1 +0.0004 iter: 10 18:31:34 -5.66 -3.87 -539.698130 3 1 +0.0002 iter: 11 18:32:32 -6.16 -3.79 -539.697812 2 1 +0.0002 iter: 12 18:33:30 -6.12 -3.65 -539.697997 3 1 +0.0002 iter: 13 18:34:27 -5.96 -3.81 -539.697767 2 1 +0.0001 iter: 14 18:35:25 -5.86 -4.03 -539.697633 2 1 -0.0000 iter: 15 18:36:23 -5.86 -4.07 -539.697519 2 1 +0.0002 iter: 16 18:37:21 -6.28 -4.21 -539.697632 2 1 +0.0001 Converged after 16 iterations. Dipole moment: (-54.304396, -47.585910, -0.100887) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000120) 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, -0.000002) 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, 0.000008) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000025) 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, -0.000003) 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, 0.000005) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000001) 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, -0.000003) 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, 0.000011) 38 O ( 0.000000, 0.000000, 0.000007) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000007) 42 O ( 0.000000, 0.000000, 0.000006) 43 O ( 0.000000, 0.000000, 0.000010) 44 O ( 0.000000, 0.000000, -0.000006) 45 O ( 0.000000, 0.000000, -0.000007) 46 O ( 0.000000, 0.000000, -0.000008) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, -0.000019) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000005) 51 Ru ( 0.000000, 0.000000, -0.000063) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, -0.000105) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, -0.000030) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000056) 60 Ru ( 0.000000, 0.000000, 0.000014) 61 Ru ( 0.000000, 0.000000, -0.000028) 62 Ru ( 0.000000, 0.000000, 0.000044) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000017) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, -0.000047) 68 Ru ( 0.000000, 0.000000, 0.000016) 69 Ru ( 0.000000, 0.000000, -0.000010) 70 O ( 0.000000, 0.000000, -0.000019) 71 O ( 0.000000, 0.000000, -0.000019) 72 O ( 0.000000, 0.000000, -0.000006) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000393) 75 O ( 0.000000, 0.000000, -0.000003) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.510509 Potential: -573.733374 External: +0.000000 XC: -398.083624 Entropy (-ST): -0.455341 Local: +24.836528 -------------------------- Free energy: -539.925303 Extrapolated: -539.697632 Dipole-layer corrected work functions: 5.703884, 6.009966 eV Spin contamination: 0.000593 electrons Fermi level: -5.85693 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92584 0.26624 -5.92583 0.26623 0 347 -5.91710 0.25638 -5.91711 0.25640 0 348 -5.89201 0.22285 -5.89194 0.22276 0 349 -5.80094 0.08202 -5.80095 0.08203 1 346 -5.92322 0.26338 -5.92324 0.26341 1 347 -5.87819 0.20158 -5.87817 0.20155 1 348 -5.85781 0.16815 -5.85781 0.16815 1 349 -5.82686 0.11801 -5.82686 0.11801 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00137 0.00491 -0.36040 1 O -0.00017 -0.00626 0.52831 2 O -0.45892 0.00616 -0.67630 3 O 0.45980 0.00449 -0.67708 4 O -0.00282 0.00125 -0.02159 5 O -0.02345 0.10498 0.37772 6 O -0.01184 0.00701 -0.02203 7 O 0.01022 0.00723 -0.03315 8 O -0.01402 0.05365 0.00298 9 O 0.00013 -0.04011 -0.01947 10 O 0.00487 0.00322 -0.00254 11 O -0.00920 0.00082 -0.00337 12 O -0.00548 0.04149 0.03228 13 O -0.02357 0.00380 -0.01919 14 O -0.00328 0.00951 -0.30506 15 O 0.00280 -0.01184 0.51909 16 O -0.46465 -0.00337 -0.68403 17 O 0.46391 -0.00530 -0.68181 18 O 0.00223 0.00642 -0.00249 19 O -0.00533 -0.00731 0.05668 20 O -0.00191 -0.01054 -0.04209 21 O 0.00173 -0.00632 -0.04978 22 O 0.00665 0.00623 -0.02469 23 O -0.00651 -0.00500 0.00747 24 O 0.00570 0.01442 0.02123 25 O -0.00154 -0.00676 0.02190 26 O -0.04229 -0.01249 -0.03203 27 O -0.01027 -0.02646 -0.02688 28 O 0.00523 0.02364 -0.01938 29 O -0.00309 -0.03188 -0.35735 30 O -0.00415 0.01892 0.51995 31 O -0.45264 -0.00407 -0.69188 32 O 0.45266 -0.00197 -0.69162 33 O -0.00976 -0.01832 -0.00459 34 O -0.01227 -0.17622 0.40232 35 O -0.01163 -0.00374 -0.03781 36 O 0.01179 -0.01228 -0.03834 37 O -0.00729 0.02535 0.02819 38 O 0.06876 0.00669 0.02217 39 O 0.00157 -0.00682 0.01785 40 O 0.00152 0.00951 0.00094 41 O -0.03951 -0.05592 -0.01463 42 O 0.02474 0.01670 0.02857 43 O 0.00328 -0.00075 0.00990 44 O 0.00375 0.00080 1.35564 45 O 0.00219 0.00291 1.35981 46 O -0.00525 -0.00145 1.34949 47 Ru 0.00089 0.00181 1.70269 48 Ru -0.00687 -0.02509 -2.31327 49 Ru 0.00259 -0.01498 0.40497 50 Ru 0.01117 -0.06551 -0.40836 51 Ru 0.00055 0.00042 0.00451 52 Ru -0.00014 0.02143 -0.00554 53 Ru -0.00561 -0.01536 -0.05380 54 Ru 0.02423 -0.04462 0.03599 55 Ru 0.00100 -0.00017 1.67532 56 Ru 0.00166 0.01491 -2.31251 57 Ru -0.01523 0.01181 0.41903 58 Ru 0.00763 0.11551 -0.33743 59 Ru -0.00216 0.00714 -0.00508 60 Ru -0.00048 -0.00739 -0.01048 61 Ru -0.00686 0.00799 0.06589 62 Ru 0.01999 0.00177 -0.02455 63 Ru -0.00102 0.00306 1.71201 64 Ru 0.00198 0.01346 -2.28684 65 Ru 0.00564 -0.02958 0.43455 66 Ru 0.01344 -0.01645 -0.39922 67 Ru -0.00243 -0.00143 -0.00957 68 Ru 0.00139 -0.00021 0.00149 69 Ru -0.00523 0.02109 0.05747 70 O -0.00077 0.03466 -0.07307 71 O 0.00379 -0.01098 -0.08958 72 O -0.00258 -0.01889 0.03944 73 O -0.03447 -0.03848 -0.01913 74 Ni -0.00318 0.00609 -0.00498 75 O 0.05413 -0.01012 0.04016 76 H -0.00430 0.01873 -0.01397 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197314 -0.003935 20.180408 ( 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 0.020318 0.025552 23.310203 ( 0.0000, 0.0000, 0.0000) 9 O 3.188775 0.004229 22.683230 ( 0.0000, 0.0000, 0.0000) 10 O 1.242760 1.559260 21.391650 ( 0.0000, 0.0000, 0.0000) 11 O 5.147772 1.560001 21.403390 ( 0.0000, 0.0000, 0.0000) 12 O -0.005733 0.050507 25.812216 ( 0.0000, 0.0000, 0.0000) 13 O 4.429427 1.527901 24.655650 ( 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 3.193547 3.107156 20.175187 ( 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 0.014051 3.062377 23.361258 ( 0.0000, 0.0000, 0.0000) 23 O 3.188771 3.086290 22.738923 ( 0.0000, 0.0000, 0.0000) 24 O 1.241683 4.653000 21.409378 ( 0.0000, 0.0000, 0.0000) 25 O 5.148324 4.652016 21.414997 ( 0.0000, 0.0000, 0.0000) 26 O 0.012195 3.092855 25.711667 ( 0.0000, 0.0000, 0.0000) 27 O 4.429712 4.662038 24.612833 ( 0.0000, 0.0000, 0.0000) 28 O 1.975359 4.695642 24.687309 ( 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 3.198015 6.209548 20.178874 ( 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 0.008079 6.145646 23.359175 ( 0.0000, 0.0000, 0.0000) 38 O 3.182072 6.195250 22.725999 ( 0.0000, 0.0000, 0.0000) 39 O 1.252884 7.758217 21.410678 ( 0.0000, 0.0000, 0.0000) 40 O 5.138801 7.759128 21.413257 ( 0.0000, 0.0000, 0.0000) 41 O -0.194653 6.277011 25.887076 ( 0.0000, 0.0000, 0.0000) 42 O 4.433158 7.817971 24.513311 ( 0.0000, 0.0000, 0.0000) 43 O 1.970181 7.790399 24.591347 ( 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 -0.001665 -0.014887 21.415097 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191595 1.548868 21.455394 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211319 -0.010560 24.885744 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012692 1.489895 24.670528 ( 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 -0.002723 3.108179 21.398549 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196297 4.655129 21.461473 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210868 3.131177 24.840778 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014233 4.644076 24.608489 ( 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 -0.001109 6.218368 21.435908 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196046 7.767418 21.452463 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.206763 6.274430 24.817140 ( 0.0000, 0.0000, 0.0000) 70 O 3.332602 6.260328 26.513793 ( 0.0000, 0.0000, 0.0000) 71 O 3.207415 3.076117 26.541673 ( 0.0000, 0.0000, 0.0000) 72 O 3.229927 -0.062954 26.578165 ( 0.0000, 0.0000, 0.0000) 73 O 1.987868 1.526310 24.668896 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010004 7.825873 24.602158 ( 0.0000, 0.0000, 1.1000) 75 O 0.494220 6.231992 27.149467 ( 0.0000, 0.0000, 0.0000) 76 H -0.208291 6.578239 27.743514 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:39:52 -3.26 +inf -541.440846 3 1 +0.0005 iter: 2 18:40:50 -1.95 -1.93 -570.498219 4 1 +0.0009 iter: 3 18:41:48 -2.27 -1.39 -540.276746 4 1 +0.0003 iter: 4 18:42:45 -2.90 -2.29 -539.847993 3 1 +0.0004 iter: 5 18:43:43 -3.09 -2.58 -539.720272 3 1 +0.0005 iter: 6 18:44:41 -4.17 -2.92 -539.713519 3 1 +0.0005 iter: 7 18:45:38 -4.28 -3.10 -539.699649 3 1 +0.0006 iter: 8 18:46:36 -5.07 -3.38 -539.699084 3 1 +0.0006 iter: 9 18:47:33 -5.20 -3.68 -539.698065 2 1 +0.0007 iter: 10 18:48:31 -5.35 -3.73 -539.698231 3 1 +0.0006 iter: 11 18:49:29 -5.71 -3.77 -539.697792 2 1 +0.0007 iter: 12 18:50:26 -6.08 -3.93 -539.697854 2 1 +0.0008 iter: 13 18:51:24 -6.19 -3.92 -539.697559 2 1 +0.0009 iter: 14 18:52:22 -6.61 -4.07 -539.697677 2 1 +0.0005 Converged after 14 iterations. Dipole moment: (-54.133888, -47.663882, -0.100229) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000432) 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, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000010) 9 O ( 0.000000, 0.000000, 0.000004) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000019) 13 O ( 0.000000, 0.000000, -0.000001) 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, -0.000002) 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, 0.000002) 23 O ( 0.000000, 0.000000, 0.000004) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000010) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 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, 0.000012) 38 O ( 0.000000, 0.000000, 0.000006) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000007) 43 O ( 0.000000, 0.000000, 0.000011) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000005) 51 Ru ( 0.000000, 0.000000, -0.000068) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000014) 54 Ru ( 0.000000, 0.000000, -0.000075) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000057) 60 Ru ( 0.000000, 0.000000, 0.000016) 61 Ru ( 0.000000, 0.000000, -0.000018) 62 Ru ( 0.000000, 0.000000, 0.000039) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000008) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, -0.000046) 68 Ru ( 0.000000, 0.000000, 0.000021) 69 Ru ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, -0.000009) 71 O ( 0.000000, 0.000000, -0.000013) 72 O ( 0.000000, 0.000000, 0.000000) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000453) 75 O ( 0.000000, 0.000000, -0.000005) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.236246 Potential: -574.441021 External: +0.000000 XC: -398.106353 Entropy (-ST): -0.455596 Local: +24.841248 -------------------------- Free energy: -539.925475 Extrapolated: -539.697677 Dipole-layer corrected work functions: 5.706470, 6.010554 eV Spin contamination: 0.000406 electrons Fermi level: -5.85851 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92756 0.26638 -5.92753 0.26635 0 347 -5.91854 0.25621 -5.91853 0.25619 0 348 -5.89376 0.22310 -5.89368 0.22297 0 349 -5.80281 0.08238 -5.80282 0.08238 1 346 -5.92459 0.26315 -5.92458 0.26314 1 347 -5.87951 0.20115 -5.87947 0.20109 1 348 -5.85948 0.16828 -5.85947 0.16827 1 349 -5.82868 0.11838 -5.82867 0.11835 Gap: 0.031 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00138 0.00413 -0.37323 1 O -0.00017 -0.00629 0.52417 2 O -0.46345 0.00625 -0.67710 3 O 0.46438 0.00454 -0.67773 4 O -0.00458 0.00406 -0.03027 5 O -0.02232 0.10320 0.37933 6 O -0.01240 0.00712 -0.02328 7 O 0.01059 0.00725 -0.03478 8 O -0.01165 0.05591 0.01437 9 O 0.00097 -0.04325 -0.01325 10 O 0.00593 0.00163 -0.00819 11 O -0.01107 -0.00038 -0.00971 12 O -0.00974 0.05878 0.03071 13 O -0.02421 0.00966 -0.02792 14 O -0.00357 0.00919 -0.31880 15 O 0.00262 -0.01182 0.51752 16 O -0.46939 -0.00338 -0.68458 17 O 0.46856 -0.00528 -0.68236 18 O 0.00088 0.00721 -0.00263 19 O -0.00515 -0.00516 0.05300 20 O -0.00273 -0.01048 -0.04324 21 O 0.00258 -0.00625 -0.05118 22 O 0.01012 0.02329 -0.05196 23 O -0.00913 -0.00708 -0.00526 24 O 0.00124 0.01095 0.02032 25 O -0.00221 -0.01217 0.01820 26 O -0.04015 -0.01835 -0.02790 27 O -0.00099 -0.04709 -0.03409 28 O -0.01137 0.02291 -0.02183 29 O -0.00324 -0.03109 -0.37105 30 O -0.00407 0.01892 0.51701 31 O -0.45745 -0.00412 -0.69244 32 O 0.45750 -0.00200 -0.69214 33 O -0.00994 -0.02581 -0.01053 34 O -0.01160 -0.17767 0.40500 35 O -0.01252 -0.00394 -0.03808 36 O 0.01267 -0.01238 -0.03897 37 O -0.00538 0.02734 0.02534 38 O 0.07183 0.00904 0.00915 39 O 0.00058 -0.01082 0.01768 40 O -0.00199 0.00762 -0.00269 41 O -0.03164 -0.03845 -0.07605 42 O 0.01956 0.01802 0.04373 43 O 0.02191 -0.00635 0.01934 44 O 0.00357 0.00083 1.36630 45 O 0.00204 0.00329 1.36927 46 O -0.00503 -0.00169 1.35914 47 Ru 0.00084 0.00169 1.67944 48 Ru -0.00686 -0.02558 -2.32334 49 Ru 0.00163 -0.01526 0.40934 50 Ru 0.01159 -0.06676 -0.40791 51 Ru -0.00024 0.00792 -0.00759 52 Ru -0.00174 0.00889 -0.00996 53 Ru -0.00094 -0.00063 0.01733 54 Ru 0.00519 -0.00747 0.01239 55 Ru 0.00102 -0.00036 1.65253 56 Ru 0.00193 0.01488 -2.32278 57 Ru -0.01528 0.01245 0.41918 58 Ru 0.00813 0.11585 -0.33836 59 Ru -0.00145 0.00007 -0.00226 60 Ru -0.00065 -0.00484 -0.00489 61 Ru 0.00221 0.01148 -0.00225 62 Ru -0.00449 0.01356 0.00277 63 Ru -0.00097 0.00334 1.68910 64 Ru 0.00225 0.01396 -2.29665 65 Ru 0.00464 -0.03146 0.43857 66 Ru 0.01392 -0.01448 -0.39812 67 Ru 0.00053 0.00436 -0.01329 68 Ru 0.00157 -0.00176 -0.00874 69 Ru -0.00490 0.00465 -0.01581 70 O 0.00513 0.03279 0.01125 71 O 0.00545 -0.01494 -0.03071 72 O -0.00177 -0.01890 0.01332 73 O -0.03866 -0.04463 -0.02487 74 Ni -0.01081 -0.00623 -0.01090 75 O 0.03081 -0.02892 0.12594 76 H 0.01539 0.01112 -0.01672 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194540 -0.004189 20.175507 ( 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 0.018001 0.036971 23.311230 ( 0.0000, 0.0000, 0.0000) 9 O 3.188164 -0.005208 22.680613 ( 0.0000, 0.0000, 0.0000) 10 O 1.243947 1.558390 21.389595 ( 0.0000, 0.0000, 0.0000) 11 O 5.146132 1.560600 21.399714 ( 0.0000, 0.0000, 0.0000) 12 O -0.013230 0.064396 25.822100 ( 0.0000, 0.0000, 0.0000) 13 O 4.424342 1.526631 24.650999 ( 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 3.192728 3.109319 20.175561 ( 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 0.018920 3.060924 23.354252 ( 0.0000, 0.0000, 0.0000) 23 O 3.185418 3.084176 22.738909 ( 0.0000, 0.0000, 0.0000) 24 O 1.244305 4.656758 21.416422 ( 0.0000, 0.0000, 0.0000) 25 O 5.148841 4.650570 21.419457 ( 0.0000, 0.0000, 0.0000) 26 O -0.000658 3.091314 25.702459 ( 0.0000, 0.0000, 0.0000) 27 O 4.425424 4.657936 24.607014 ( 0.0000, 0.0000, 0.0000) 28 O 1.977008 4.699576 24.685053 ( 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 3.195646 6.205853 20.178270 ( 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 0.006618 6.154027 23.368022 ( 0.0000, 0.0000, 0.0000) 38 O 3.201304 6.197769 22.735343 ( 0.0000, 0.0000, 0.0000) 39 O 1.252791 7.755862 21.417657 ( 0.0000, 0.0000, 0.0000) 40 O 5.139626 7.760482 21.411762 ( 0.0000, 0.0000, 0.0000) 41 O -0.212086 6.254035 25.873278 ( 0.0000, 0.0000, 0.0000) 42 O 4.439730 7.822154 24.528981 ( 0.0000, 0.0000, 0.0000) 43 O 1.971899 7.789091 24.598941 ( 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 -0.001525 -0.015370 21.418740 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191408 1.552764 21.452294 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210781 -0.013094 24.878261 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014879 1.480365 24.677108 ( 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 -0.001917 3.108958 21.396243 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197690 4.653599 21.459802 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207531 3.133537 24.844905 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.018856 4.645191 24.604340 ( 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 -0.001846 6.218477 21.436350 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196630 7.766669 21.453444 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.210046 6.276160 24.825834 ( 0.0000, 0.0000, 0.0000) 70 O 3.334065 6.262404 26.503150 ( 0.0000, 0.0000, 0.0000) 71 O 3.206762 3.074027 26.524121 ( 0.0000, 0.0000, 0.0000) 72 O 3.227355 -0.061939 26.586020 ( 0.0000, 0.0000, 0.0000) 73 O 1.980027 1.518165 24.667413 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009349 7.825405 24.611178 ( 0.0000, 0.0000, 1.1000) 75 O 0.509756 6.210684 27.179544 ( 0.0000, 0.0000, 0.0000) 76 H -0.206935 6.567571 27.750952 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:54:52 -1.84 +inf -540.348472 3 1 +0.0013 iter: 2 18:55:49 -2.30 -2.18 -547.108911 3 1 +0.0005 iter: 3 18:56:46 -2.66 -1.70 -539.852779 3 1 +0.0010 iter: 4 18:57:43 -3.06 -2.53 -539.760624 3 1 +0.0015 iter: 5 18:58:40 -3.89 -2.64 -539.751014 3 1 +0.0013 iter: 6 18:59:37 -3.58 -2.67 -539.750713 2 1 +0.0019 iter: 7 19:00:34 -3.92 -2.56 -539.669573 3 1 +0.0017 iter: 8 19:01:31 -3.98 -2.91 -539.651460 3 1 +0.0021 iter: 9 19:02:28 -3.93 -3.04 -539.643801 3 1 +0.0013 iter: 10 19:03:25 -4.20 -3.13 -539.639720 3 1 +0.0008 iter: 11 19:04:21 -4.34 -3.15 -539.642685 3 1 +0.0002 iter: 12 19:05:18 -4.77 -3.08 -539.636837 2 1 +0.0003 iter: 13 19:06:15 -4.83 -3.28 -539.635964 3 1 +0.0003 iter: 14 19:07:12 -4.51 -3.31 -539.633839 2 1 +0.0004 iter: 15 19:08:09 -4.77 -3.34 -539.635354 2 1 +0.0004 iter: 16 19:09:06 -4.87 -3.30 -539.633966 2 1 +0.0005 iter: 17 19:10:03 -4.53 -3.21 -539.631718 2 1 +0.0006 iter: 18 19:11:00 -4.68 -3.38 -539.631433 2 1 +0.0005 iter: 19 19:11:57 -4.83 -3.38 -539.637375 2 1 +0.0006 iter: 20 19:12:54 -5.13 -3.22 -539.630501 2 1 +0.0005 iter: 21 19:13:51 -5.38 -3.70 -539.630512 2 1 +0.0003 iter: 22 19:14:48 -5.29 -3.81 -539.630317 2 1 +0.0007 iter: 23 19:15:45 -5.16 -3.79 -539.630297 2 1 +0.0007 iter: 24 19:16:42 -5.55 -3.80 -539.629272 2 1 +0.0008 iter: 25 19:17:39 -5.35 -3.75 -539.631920 2 1 +0.0009 iter: 26 19:18:36 -5.44 -3.46 -539.629343 2 1 +0.0010 iter: 27 19:19:33 -5.95 -3.96 -539.629448 2 1 +0.0011 iter: 28 19:20:29 -6.02 -4.07 -539.629378 2 1 +0.0009 Converged after 28 iterations. Dipole moment: (-52.704851, -48.414817, -0.104567) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000762) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000003) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 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, 0.000020) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, 0.000006) 11 O ( 0.000000, 0.000000, 0.000005) 12 O ( 0.000000, 0.000000, -0.000110) 13 O ( 0.000000, 0.000000, -0.000007) 14 O ( 0.000000, 0.000000, 0.000001) 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, -0.000001) 19 O ( 0.000000, 0.000000, -0.000004) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000016) 23 O ( 0.000000, 0.000000, 0.000007) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000004) 26 O ( 0.000000, 0.000000, 0.000009) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, -0.000001) 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, 0.000029) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000006) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000028) 42 O ( 0.000000, 0.000000, 0.000009) 43 O ( 0.000000, 0.000000, 0.000014) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, -0.000015) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, 0.000013) 48 Ru ( 0.000000, 0.000000, -0.000034) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000015) 51 Ru ( 0.000000, 0.000000, -0.000098) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, 0.000089) 54 Ru ( 0.000000, 0.000000, -0.000398) 55 Ru ( 0.000000, 0.000000, 0.000017) 56 Ru ( 0.000000, 0.000000, -0.000078) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000146) 60 Ru ( 0.000000, 0.000000, 0.000026) 61 Ru ( 0.000000, 0.000000, -0.000008) 62 Ru ( 0.000000, 0.000000, 0.000143) 63 Ru ( 0.000000, 0.000000, 0.000028) 64 Ru ( 0.000000, 0.000000, 0.000064) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000008) 67 Ru ( 0.000000, 0.000000, -0.000107) 68 Ru ( 0.000000, 0.000000, 0.000026) 69 Ru ( 0.000000, 0.000000, 0.000073) 70 O ( 0.000000, 0.000000, 0.000025) 71 O ( 0.000000, 0.000000, -0.000006) 72 O ( 0.000000, 0.000000, 0.000038) 73 O ( 0.000000, 0.000000, -0.000008) 74 Ni ( 0.000000, 0.000000, 0.000779) 75 O ( 0.000000, 0.000000, 0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.324233 Potential: -575.532562 External: +0.000000 XC: -397.995554 Entropy (-ST): -0.459561 Local: +24.804285 -------------------------- Free energy: -539.859159 Extrapolated: -539.629378 Dipole-layer corrected work functions: 5.704845, 6.022093 eV Spin contamination: 0.001117 electrons Fermi level: -5.86347 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.93075 0.26447 -5.93071 0.26443 0 347 -5.92298 0.25560 -5.92298 0.25560 0 348 -5.89642 0.21969 -5.89627 0.21946 0 349 -5.81036 0.08563 -5.81036 0.08563 1 346 -5.92910 0.26265 -5.92911 0.26266 1 347 -5.88038 0.19458 -5.88030 0.19446 1 348 -5.86483 0.16893 -5.86480 0.16888 1 349 -5.83469 0.11998 -5.83467 0.11995 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00123 -0.00164 -0.35913 1 O 0.00075 -0.00677 0.52176 2 O -0.45766 0.00726 -0.67850 3 O 0.45883 0.00522 -0.67896 4 O -0.00462 0.00596 0.05570 5 O -0.01564 0.08322 0.42130 6 O -0.01346 0.01011 -0.02065 7 O 0.00837 0.01117 -0.03757 8 O 0.00888 -0.14535 0.00301 9 O 0.00577 0.14425 0.00651 10 O 0.00058 0.00743 -0.01871 11 O 0.00333 0.00646 -0.01223 12 O 0.00462 -0.21843 0.16836 13 O 0.03887 0.03925 -0.00834 14 O -0.00407 0.00624 -0.30648 15 O 0.00218 -0.01218 0.52380 16 O -0.46449 -0.00425 -0.68635 17 O 0.46270 -0.00528 -0.68337 18 O -0.00658 0.00800 -0.02097 19 O 0.00159 0.01521 0.03591 20 O 0.00021 -0.00954 -0.04243 21 O -0.00143 -0.00769 -0.05324 22 O -0.01023 -0.04371 0.02422 23 O 0.01341 -0.00033 -0.02569 24 O -0.03863 -0.02075 -0.03674 25 O 0.00589 0.00472 -0.03716 26 O 0.01093 -0.03207 0.02384 27 O 0.06627 -0.03215 0.00647 28 O -0.01816 -0.01097 -0.00028 29 O -0.00429 -0.02642 -0.36010 30 O -0.00357 0.01894 0.51385 31 O -0.45331 -0.00498 -0.69407 32 O 0.45339 -0.00256 -0.69378 33 O 0.01684 0.02233 0.00092 34 O -0.01203 -0.19301 0.42393 35 O -0.01288 -0.00752 -0.03674 36 O 0.01186 -0.01695 -0.04105 37 O 0.02620 -0.01706 -0.16799 38 O -0.04695 -0.03319 -0.11425 39 O 0.00033 0.00471 -0.01383 40 O -0.02497 -0.01642 0.00147 41 O 0.59031 0.05942 1.04727 42 O -0.02985 -0.04162 -0.04085 43 O -0.02240 -0.05213 -0.03022 44 O 0.00332 0.00107 1.35251 45 O 0.00112 0.00595 1.35752 46 O -0.00715 -0.00311 1.34618 47 Ru 0.00048 0.00112 1.69988 48 Ru -0.00657 -0.02934 -2.32375 49 Ru -0.00134 -0.01701 0.37866 50 Ru 0.01396 -0.07174 -0.41058 51 Ru -0.00280 0.07712 -0.05469 52 Ru -0.00071 -0.15409 0.04516 53 Ru 0.00828 0.09401 0.62863 54 Ru -0.15356 0.43294 -0.17227 55 Ru 0.00113 -0.00173 1.67368 56 Ru 0.00448 0.01639 -2.32188 57 Ru -0.01410 0.01507 0.39376 58 Ru 0.01188 0.11455 -0.34049 59 Ru 0.01066 -0.03621 0.05456 60 Ru 0.01315 0.08686 0.13338 61 Ru 0.01788 -0.04926 -0.91713 62 Ru -0.12782 -0.07093 0.04388 63 Ru -0.00107 0.00538 1.71092 64 Ru 0.00391 0.01700 -2.29578 65 Ru -0.00050 -0.04256 0.43013 66 Ru 0.01734 -0.00269 -0.39711 67 Ru 0.01644 0.01838 0.09186 68 Ru 0.00093 -0.06615 -0.03086 69 Ru -0.04556 0.01465 -0.79874 70 O 0.06522 -0.00634 0.78677 71 O 0.00975 -0.03689 0.86698 72 O -0.00852 0.02029 -0.56348 73 O 0.10576 0.08007 0.01138 74 Ni 0.00787 -0.03473 -0.02318 75 O -0.65321 0.08676 -0.94074 76 H 0.05147 -0.01912 -0.03053 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196968 -0.003853 20.179608 ( 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 0.019956 0.027422 23.310265 ( 0.0000, 0.0000, 0.0000) 9 O 3.188705 0.002957 22.682769 ( 0.0000, 0.0000, 0.0000) 10 O 1.242953 1.559262 21.391368 ( 0.0000, 0.0000, 0.0000) 11 O 5.147490 1.560101 21.402913 ( 0.0000, 0.0000, 0.0000) 12 O -0.006530 0.052439 25.813502 ( 0.0000, 0.0000, 0.0000) 13 O 4.428775 1.527872 24.654899 ( 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 3.193483 3.107494 20.175123 ( 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 0.014712 3.062288 23.359988 ( 0.0000, 0.0000, 0.0000) 23 O 3.188331 3.086052 22.738888 ( 0.0000, 0.0000, 0.0000) 24 O 1.241987 4.653499 21.410350 ( 0.0000, 0.0000, 0.0000) 25 O 5.148322 4.651742 21.415710 ( 0.0000, 0.0000, 0.0000) 26 O 0.010393 3.092513 25.710346 ( 0.0000, 0.0000, 0.0000) 27 O 4.429253 4.661209 24.611812 ( 0.0000, 0.0000, 0.0000) 28 O 1.975529 4.696335 24.686767 ( 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 3.197652 6.208965 20.178712 ( 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 0.007856 6.146755 23.360111 ( 0.0000, 0.0000, 0.0000) 38 O 3.184931 6.195597 22.726869 ( 0.0000, 0.0000, 0.0000) 39 O 1.252846 7.757861 21.411636 ( 0.0000, 0.0000, 0.0000) 40 O 5.138921 7.759340 21.413124 ( 0.0000, 0.0000, 0.0000) 41 O -0.196557 6.273933 25.885662 ( 0.0000, 0.0000, 0.0000) 42 O 4.434168 7.818616 24.515085 ( 0.0000, 0.0000, 0.0000) 43 O 1.970308 7.790303 24.592060 ( 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 -0.001648 -0.014782 21.415525 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191586 1.549387 21.455044 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211327 -0.010801 24.885173 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013011 1.489044 24.671259 ( 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 -0.002677 3.108266 21.398392 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196475 4.654952 21.461349 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210625 3.131527 24.840746 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014714 4.644267 24.607828 ( 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 -0.001212 6.218412 21.435893 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196147 7.767342 21.452527 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.207111 6.274866 24.817559 ( 0.0000, 0.0000, 0.0000) 70 O 3.332881 6.261047 26.512552 ( 0.0000, 0.0000, 0.0000) 71 O 3.207399 3.075693 26.539725 ( 0.0000, 0.0000, 0.0000) 72 O 3.229617 -0.063121 26.578488 ( 0.0000, 0.0000, 0.0000) 73 O 1.986859 1.525118 24.668489 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009838 7.825738 24.602815 ( 0.0000, 0.0000, 1.1000) 75 O 0.496231 6.229487 27.152773 ( 0.0000, 0.0000, 0.0000) 76 H -0.208212 6.577570 27.744065 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:22:59 -1.97 +inf -540.251088 3 1 +0.0006 iter: 2 19:23:56 -2.41 -2.23 -545.296894 4 1 +0.0002 iter: 3 19:24:52 -2.65 -1.77 -539.949796 3 1 +0.0004 iter: 4 19:25:49 -3.42 -2.38 -539.788881 3 1 +0.0004 iter: 5 19:26:45 -3.77 -2.74 -539.757665 3 1 +0.0004 iter: 6 19:27:42 -4.04 -2.79 -539.728628 3 1 +0.0004 iter: 7 19:28:38 -3.91 -3.02 -539.727508 3 1 +0.0003 iter: 8 19:29:35 -4.23 -2.85 -539.712713 2 1 +0.0005 iter: 9 19:30:31 -4.51 -3.13 -539.712313 3 1 +0.0007 iter: 10 19:31:28 -4.29 -3.00 -539.705812 3 1 +0.0006 iter: 11 19:32:24 -4.51 -3.21 -539.703473 2 1 +0.0007 iter: 12 19:33:21 -4.68 -3.29 -539.704450 3 1 +0.0006 iter: 13 19:34:17 -4.83 -3.19 -539.701089 2 1 +0.0006 iter: 14 19:35:14 -4.84 -3.28 -539.701349 2 1 +0.0006 iter: 15 19:36:10 -4.58 -3.30 -539.699872 2 1 +0.0007 iter: 16 19:37:07 -4.64 -3.37 -539.700645 2 1 +0.0007 iter: 17 19:38:03 -4.78 -3.31 -539.699782 3 1 +0.0006 iter: 18 19:39:00 -5.02 -3.26 -539.697809 2 1 +0.0007 iter: 19 19:39:56 -5.04 -3.58 -539.697265 2 1 +0.0006 iter: 20 19:40:53 -5.05 -3.73 -539.697149 2 1 +0.0007 iter: 21 19:41:49 -5.23 -3.72 -539.697409 2 1 +0.0008 iter: 22 19:42:46 -5.61 -3.43 -539.697207 2 1 +0.0007 iter: 23 19:43:43 -5.75 -3.71 -539.696745 2 1 +0.0007 iter: 24 19:44:40 -5.47 -3.86 -539.696655 2 1 +0.0009 iter: 25 19:45:36 -5.46 -3.90 -539.696422 2 1 +0.0005 iter: 26 19:46:32 -6.00 -3.64 -539.697322 2 1 +0.0006 iter: 27 19:47:29 -5.82 -3.66 -539.696400 2 1 +0.0004 iter: 28 19:48:25 -5.55 -3.91 -539.696292 2 1 -0.0002 iter: 29 19:49:22 -5.78 -3.97 -539.696215 2 1 -0.0001 iter: 30 19:50:18 -6.09 -3.86 -539.697149 2 1 -0.0003 iter: 31 19:51:15 -6.12 -3.69 -539.696134 2 1 -0.0002 iter: 32 19:52:11 -5.87 -4.10 -539.696124 2 1 -0.0005 iter: 33 19:53:08 -5.93 -4.12 -539.696022 2 1 -0.0004 iter: 34 19:54:04 -5.98 -4.20 -539.696041 2 1 -0.0007 iter: 35 19:55:01 -6.05 -4.20 -539.696152 2 1 -0.0007 Converged after 35 iterations. Dipole moment: (-53.940436, -47.803330, -0.101344) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000519) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000009) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000012) 9 O ( 0.000000, 0.000000, 0.000008) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000008) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000003) 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, 0.000003) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, -0.000032) 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, -0.000008) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000003) 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, 0.000006) 38 O ( 0.000000, 0.000000, 0.000008) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000004) 41 O ( 0.000000, 0.000000, 0.000004) 42 O ( 0.000000, 0.000000, 0.000007) 43 O ( 0.000000, 0.000000, 0.000011) 44 O ( 0.000000, 0.000000, -0.000037) 45 O ( 0.000000, 0.000000, -0.000038) 46 O ( 0.000000, 0.000000, -0.000042) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, -0.000119) 49 Ru ( 0.000000, 0.000000, 0.000011) 50 Ru ( 0.000000, 0.000000, -0.000009) 51 Ru ( 0.000000, 0.000000, -0.000065) 52 Ru ( 0.000000, 0.000000, 0.000029) 53 Ru ( 0.000000, 0.000000, -0.000023) 54 Ru ( 0.000000, 0.000000, -0.000112) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, -0.000159) 57 Ru ( 0.000000, 0.000000, -0.000013) 58 Ru ( 0.000000, 0.000000, -0.000006) 59 Ru ( 0.000000, 0.000000, 0.000021) 60 Ru ( 0.000000, 0.000000, 0.000034) 61 Ru ( 0.000000, 0.000000, -0.000016) 62 Ru ( 0.000000, 0.000000, -0.000056) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, -0.000158) 65 Ru ( 0.000000, 0.000000, 0.000012) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000059) 68 Ru ( 0.000000, 0.000000, -0.000016) 69 Ru ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, -0.000012) 71 O ( 0.000000, 0.000000, -0.000009) 72 O ( 0.000000, 0.000000, -0.000022) 73 O ( 0.000000, 0.000000, 0.000001) 74 Ni ( 0.000000, 0.000000, 0.000489) 75 O ( 0.000000, 0.000000, -0.000006) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.015406 Potential: -574.257239 External: +0.000000 XC: -398.073768 Entropy (-ST): -0.456244 Local: +24.847571 -------------------------- Free energy: -539.924274 Extrapolated: -539.696152 Dipole-layer corrected work functions: 5.703668, 6.011136 eV Spin contamination: 0.000818 electrons Fermi level: -5.85740 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92591 0.26580 -5.92593 0.26582 0 347 -5.91768 0.25650 -5.91779 0.25663 0 348 -5.89188 0.22196 -5.89182 0.22187 0 349 -5.80200 0.08274 -5.80202 0.08277 1 346 -5.92391 0.26363 -5.92404 0.26377 1 347 -5.87764 0.19994 -5.87765 0.19995 1 348 -5.85851 0.16852 -5.85853 0.16855 1 349 -5.82755 0.11835 -5.82758 0.11839 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00132 0.00340 -0.35952 1 O -0.00000 -0.00629 0.52831 2 O -0.45624 0.00643 -0.67814 3 O 0.45714 0.00466 -0.67887 4 O -0.00212 0.00166 0.00285 5 O -0.02100 0.10113 0.38780 6 O -0.01126 0.00805 -0.02137 7 O 0.00861 0.00893 -0.03393 8 O -0.01109 -0.00690 0.00880 9 O 0.00328 0.00193 -0.01990 10 O 0.00556 0.00227 -0.01093 11 O -0.00942 -0.00144 -0.00854 12 O -0.00590 -0.01362 0.04616 13 O -0.01059 0.01414 -0.01982 14 O -0.00338 0.00844 -0.30373 15 O 0.00273 -0.01213 0.51948 16 O -0.46208 -0.00343 -0.68607 17 O 0.46110 -0.00532 -0.68370 18 O -0.00052 0.00561 -0.00703 19 O -0.00227 -0.00088 0.05411 20 O -0.00012 -0.01016 -0.04040 21 O -0.00033 -0.00728 -0.04895 22 O 0.00276 0.01869 -0.00855 23 O -0.00520 -0.00712 0.01402 24 O -0.00743 0.00667 0.01389 25 O 0.00252 -0.00268 0.00871 26 O -0.01024 -0.00212 -0.03124 27 O 0.00581 -0.04172 -0.05048 28 O -0.01816 0.01148 -0.02751 29 O -0.00344 -0.03011 -0.35696 30 O -0.00406 0.01901 0.51913 31 O -0.45020 -0.00434 -0.69371 32 O 0.45025 -0.00217 -0.69349 33 O -0.00493 -0.00913 0.00165 34 O -0.01294 -0.18103 0.40968 35 O -0.01129 -0.00530 -0.03546 36 O 0.01112 -0.01376 -0.03708 37 O 0.00697 0.01707 -0.03420 38 O 0.01964 -0.00378 -0.00382 39 O 0.00244 -0.00642 0.01334 40 O -0.00569 0.00178 -0.00045 41 O 0.12956 0.01350 0.30880 42 O 0.00948 0.01748 0.00937 43 O -0.00287 -0.01066 0.01138 44 O 0.00370 0.00109 1.35772 45 O 0.00196 0.00360 1.36208 46 O -0.00590 -0.00204 1.35195 47 Ru 0.00082 0.00177 1.70022 48 Ru -0.00685 -0.02627 -2.31150 49 Ru 0.00189 -0.01593 0.40105 50 Ru 0.01204 -0.06508 -0.40561 51 Ru -0.00056 0.00520 -0.00532 52 Ru -0.00133 -0.02562 0.00671 53 Ru -0.00033 0.01971 0.07422 54 Ru -0.02129 0.04702 -0.01000 55 Ru 0.00098 -0.00072 1.67264 56 Ru 0.00235 0.01549 -2.31070 57 Ru -0.01534 0.01260 0.42063 58 Ru 0.00869 0.11423 -0.33226 59 Ru 0.00311 0.00383 -0.00415 60 Ru -0.00157 0.01575 0.01777 61 Ru -0.01312 -0.01355 -0.11940 62 Ru 0.00616 -0.04764 -0.00698 63 Ru -0.00102 0.00370 1.70940 64 Ru 0.00243 0.01420 -2.28456 65 Ru 0.00450 -0.03158 0.43818 66 Ru 0.01424 -0.01438 -0.39496 67 Ru 0.00445 0.00283 0.01682 68 Ru -0.00125 -0.01018 -0.01697 69 Ru -0.03106 0.00774 -0.09830 70 O 0.00650 0.03653 0.11402 71 O -0.00416 -0.02005 0.08381 72 O -0.00321 -0.01187 -0.06381 73 O 0.00397 -0.01198 -0.01308 74 Ni 0.00592 0.02105 0.00073 75 O -0.15973 0.01610 -0.21588 76 H 0.02935 0.00348 -0.03806 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197462 -0.003682 20.180265 ( 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 0.020192 0.025929 23.310110 ( 0.0000, 0.0000, 0.0000) 9 O 3.188847 0.004312 22.682950 ( 0.0000, 0.0000, 0.0000) 10 O 1.242839 1.559504 21.391607 ( 0.0000, 0.0000, 0.0000) 11 O 5.147613 1.559976 21.403463 ( 0.0000, 0.0000, 0.0000) 12 O -0.005128 0.050457 25.811645 ( 0.0000, 0.0000, 0.0000) 13 O 4.429572 1.528250 24.655399 ( 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 3.193667 3.107181 20.174961 ( 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 0.013938 3.063052 23.360799 ( 0.0000, 0.0000, 0.0000) 23 O 3.188832 3.086370 22.739112 ( 0.0000, 0.0000, 0.0000) 24 O 1.241493 4.652944 21.409388 ( 0.0000, 0.0000, 0.0000) 25 O 5.148203 4.651915 21.415171 ( 0.0000, 0.0000, 0.0000) 26 O 0.012593 3.092884 25.711520 ( 0.0000, 0.0000, 0.0000) 27 O 4.429971 4.661370 24.611930 ( 0.0000, 0.0000, 0.0000) 28 O 1.974954 4.695823 24.686649 ( 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 3.197935 6.209438 20.178792 ( 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 0.008148 6.145470 23.358251 ( 0.0000, 0.0000, 0.0000) 38 O 3.181938 6.195240 22.725096 ( 0.0000, 0.0000, 0.0000) 39 O 1.252860 7.758157 21.410608 ( 0.0000, 0.0000, 0.0000) 40 O 5.138802 7.759153 21.413400 ( 0.0000, 0.0000, 0.0000) 41 O -0.193479 6.278179 25.888455 ( 0.0000, 0.0000, 0.0000) 42 O 4.433243 7.818351 24.512159 ( 0.0000, 0.0000, 0.0000) 43 O 1.969867 7.790709 24.590634 ( 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 -0.001668 -0.014732 21.414968 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191600 1.548798 21.455585 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211487 -0.010198 24.886054 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012718 1.490708 24.670112 ( 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 -0.002835 3.108259 21.398695 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196161 4.655172 21.461551 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211156 3.131126 24.840057 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014268 4.643589 24.608340 ( 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 -0.001050 6.218394 21.435744 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196038 7.767579 21.452098 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.206065 6.274699 24.815937 ( 0.0000, 0.0000, 0.0000) 70 O 3.332533 6.261455 26.514259 ( 0.0000, 0.0000, 0.0000) 71 O 3.207462 3.075801 26.542132 ( 0.0000, 0.0000, 0.0000) 72 O 3.230083 -0.063674 26.577295 ( 0.0000, 0.0000, 0.0000) 73 O 1.988228 1.526235 24.668414 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009951 7.826148 24.600878 ( 0.0000, 0.0000, 1.1000) 75 O 0.493307 6.233493 27.147873 ( 0.0000, 0.0000, 0.0000) 76 H -0.208121 6.580079 27.741994 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:57:31 -2.98 +inf -543.035812 3 1 +0.0002 iter: 2 19:58:27 -1.63 -1.79 -600.428920 34 1 +0.0022 iter: 3 19:59:24 -2.00 -1.29 -541.417733 36 1 +0.0001 iter: 4 20:00:20 -2.56 -2.06 -540.069493 4 1 +0.0003 iter: 5 20:01:17 -2.62 -2.40 -539.873145 3 1 +0.0002 iter: 6 20:02:14 -3.69 -2.48 -539.724531 3 1 +0.0003 iter: 7 20:03:10 -4.03 -3.02 -539.704463 3 1 +0.0002 iter: 8 20:04:07 -4.24 -3.37 -539.701539 3 1 +0.0002 iter: 9 20:05:03 -4.73 -3.36 -539.712509 3 1 +0.0002 iter: 10 20:06:00 -4.79 -3.10 -539.700705 3 1 +0.0001 iter: 11 20:06:56 -4.97 -3.37 -539.699580 2 1 +0.0001 iter: 12 20:07:53 -5.15 -3.65 -539.699197 2 1 +0.0003 iter: 13 20:08:50 -5.35 -3.68 -539.698970 2 1 +0.0003 iter: 14 20:09:46 -5.35 -3.69 -539.701784 3 1 +0.0004 iter: 15 20:10:43 -5.43 -3.22 -539.698569 2 1 +0.0004 iter: 16 20:11:39 -5.63 -3.81 -539.698425 2 1 +0.0004 iter: 17 20:12:36 -5.66 -3.87 -539.698204 2 1 +0.0004 iter: 18 20:13:32 -5.79 -4.03 -539.697957 2 1 +0.0005 iter: 19 20:14:29 -6.05 -4.17 -539.697766 2 1 +0.0007 Converged after 19 iterations. Dipole moment: (-54.225161, -47.681263, -0.098871) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000542) 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, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, -0.000001) 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, 0.000014) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000007) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 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, -0.000003) 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, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, -0.000017) 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, 0.000002) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000003) 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, 0.000012) 38 O ( 0.000000, 0.000000, 0.000007) 39 O ( 0.000000, 0.000000, -0.000005) 40 O ( 0.000000, 0.000000, -0.000005) 41 O ( 0.000000, 0.000000, 0.000008) 42 O ( 0.000000, 0.000000, 0.000009) 43 O ( 0.000000, 0.000000, 0.000016) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000006) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000022) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000111) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, 0.000017) 54 Ru ( 0.000000, 0.000000, -0.000112) 55 Ru ( 0.000000, 0.000000, 0.000012) 56 Ru ( 0.000000, 0.000000, 0.000026) 57 Ru ( 0.000000, 0.000000, -0.000014) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000039) 60 Ru ( 0.000000, 0.000000, 0.000019) 61 Ru ( 0.000000, 0.000000, -0.000014) 62 Ru ( 0.000000, 0.000000, -0.000042) 63 Ru ( 0.000000, 0.000000, 0.000008) 64 Ru ( 0.000000, 0.000000, 0.000004) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000054) 68 Ru ( 0.000000, 0.000000, -0.000004) 69 Ru ( 0.000000, 0.000000, 0.000021) 70 O ( 0.000000, 0.000000, -0.000007) 71 O ( 0.000000, 0.000000, -0.000010) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000689) 75 O ( 0.000000, 0.000000, -0.000006) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.423357 Potential: -574.633114 External: +0.000000 XC: -398.138385 Entropy (-ST): -0.456495 Local: +24.878622 -------------------------- Free energy: -539.926014 Extrapolated: -539.697766 Dipole-layer corrected work functions: 5.705544, 6.005509 eV Spin contamination: 0.000606 electrons Fermi level: -5.85553 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92596 0.26785 -5.92591 0.26780 0 347 -5.91355 0.25380 -5.91353 0.25378 0 348 -5.89279 0.22606 -5.89269 0.22590 0 349 -5.79945 0.08191 -5.79945 0.08190 1 346 -5.91930 0.26056 -5.91928 0.26054 1 347 -5.87796 0.20344 -5.87792 0.20338 1 348 -5.85507 0.16591 -5.85506 0.16589 1 349 -5.82620 0.11915 -5.82619 0.11913 No gap Forces in eV/Ang: 0 O -0.00119 0.00458 -0.36260 1 O -0.00007 -0.00637 0.52614 2 O -0.46330 0.00630 -0.67272 3 O 0.46415 0.00461 -0.67351 4 O -0.00057 0.00219 -0.00601 5 O -0.02323 0.10420 0.37741 6 O -0.01384 0.00718 -0.02588 7 O 0.01200 0.00723 -0.03678 8 O -0.00744 -0.00010 -0.00121 9 O -0.00072 -0.00440 -0.01117 10 O -0.00040 0.00376 0.00184 11 O -0.00281 0.00018 0.00161 12 O 0.00029 0.00942 0.00975 13 O 0.00693 0.01334 0.00296 14 O -0.00321 0.00883 -0.30761 15 O 0.00280 -0.01168 0.51624 16 O -0.46899 -0.00344 -0.68061 17 O 0.46813 -0.00521 -0.67825 18 O 0.00089 0.00466 -0.00622 19 O -0.00603 -0.00624 0.05101 20 O -0.00420 -0.01038 -0.04587 21 O 0.00397 -0.00628 -0.05328 22 O 0.00325 0.00908 0.00403 23 O -0.00191 0.00268 0.00574 24 O -0.00358 0.00031 0.00352 25 O -0.00406 -0.00402 0.00734 26 O -0.01373 -0.01740 -0.01654 27 O 0.01854 -0.01886 -0.00323 28 O 0.00310 0.01585 -0.00117 29 O -0.00299 -0.02989 -0.35991 30 O -0.00415 0.01876 0.51666 31 O -0.45710 -0.00418 -0.68837 32 O 0.45714 -0.00205 -0.68807 33 O -0.00479 -0.00814 -0.00721 34 O -0.01251 -0.17687 0.39962 35 O -0.01461 -0.00405 -0.04052 36 O 0.01475 -0.01250 -0.04106 37 O -0.00361 0.00862 0.00868 38 O 0.02573 -0.00476 -0.00091 39 O 0.00258 0.00036 0.00381 40 O -0.00338 0.00320 0.00065 41 O -0.01751 -0.03409 0.05047 42 O -0.00442 -0.00406 0.02300 43 O 0.01661 -0.00315 0.00307 44 O 0.00381 0.00075 1.34323 45 O 0.00219 0.00346 1.34783 46 O -0.00575 -0.00171 1.33707 47 Ru 0.00086 0.00196 1.71069 48 Ru -0.00684 -0.02687 -2.33485 49 Ru 0.00199 -0.01415 0.39691 50 Ru 0.01153 -0.06479 -0.41558 51 Ru 0.00113 0.00452 0.00009 52 Ru -0.00455 0.02214 -0.01966 53 Ru 0.00034 -0.01134 -0.03606 54 Ru 0.01236 -0.03161 -0.00837 55 Ru 0.00095 -0.00048 1.68292 56 Ru 0.00207 0.01527 -2.33453 57 Ru -0.01534 0.01177 0.41050 58 Ru 0.00818 0.11474 -0.34470 59 Ru 0.00020 -0.00040 -0.01028 60 Ru 0.00381 -0.01679 -0.01497 61 Ru -0.00452 0.02188 -0.00003 62 Ru -0.01192 0.04360 -0.02767 63 Ru -0.00108 0.00305 1.71995 64 Ru 0.00225 0.01479 -2.30807 65 Ru 0.00480 -0.03166 0.42781 66 Ru 0.01393 -0.01487 -0.40516 67 Ru -0.00532 -0.00312 -0.01375 68 Ru 0.00543 -0.00027 -0.00262 69 Ru 0.02458 -0.00242 0.01620 70 O 0.00124 0.01894 -0.00095 71 O 0.00436 -0.00110 -0.00403 72 O 0.00472 -0.02084 0.01814 73 O -0.00237 -0.01530 -0.00419 74 Ni -0.01677 -0.01044 -0.00898 75 O -0.02222 0.00338 -0.02004 76 H -0.00759 0.03789 -0.00629 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197480 -0.003629 20.180204 ( 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 0.020107 0.025961 23.310020 ( 0.0000, 0.0000, 0.0000) 9 O 3.188828 0.004329 22.682806 ( 0.0000, 0.0000, 0.0000) 10 O 1.242824 1.559586 21.391638 ( 0.0000, 0.0000, 0.0000) 11 O 5.147580 1.559989 21.403503 ( 0.0000, 0.0000, 0.0000) 12 O -0.005026 0.050509 25.811615 ( 0.0000, 0.0000, 0.0000) 13 O 4.429749 1.528468 24.655438 ( 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 3.193694 3.107231 20.174883 ( 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 0.013932 3.063297 23.360848 ( 0.0000, 0.0000, 0.0000) 23 O 3.188820 3.086424 22.739188 ( 0.0000, 0.0000, 0.0000) 24 O 1.241439 4.652925 21.409428 ( 0.0000, 0.0000, 0.0000) 25 O 5.148135 4.651869 21.415288 ( 0.0000, 0.0000, 0.0000) 26 O 0.012455 3.092668 25.711348 ( 0.0000, 0.0000, 0.0000) 27 O 4.430292 4.661185 24.611784 ( 0.0000, 0.0000, 0.0000) 28 O 1.974940 4.695965 24.686504 ( 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 3.197882 6.209361 20.178741 ( 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 0.008082 6.145486 23.358253 ( 0.0000, 0.0000, 0.0000) 38 O 3.182204 6.195174 22.724862 ( 0.0000, 0.0000, 0.0000) 39 O 1.252889 7.758152 21.410636 ( 0.0000, 0.0000, 0.0000) 40 O 5.138780 7.759173 21.413443 ( 0.0000, 0.0000, 0.0000) 41 O -0.193872 6.277947 25.888699 ( 0.0000, 0.0000, 0.0000) 42 O 4.433189 7.818269 24.512368 ( 0.0000, 0.0000, 0.0000) 43 O 1.970008 7.790739 24.590619 ( 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 -0.001647 -0.014617 21.415003 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191543 1.549135 21.455302 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211491 -0.010401 24.885609 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012952 1.490340 24.669960 ( 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 -0.002849 3.108269 21.398600 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196235 4.654948 21.461355 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211099 3.131465 24.839835 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014126 4.644146 24.607816 ( 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 -0.001127 6.218341 21.435536 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196120 7.767592 21.452069 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.206405 6.274794 24.816051 ( 0.0000, 0.0000, 0.0000) 70 O 3.332607 6.261859 26.514371 ( 0.0000, 0.0000, 0.0000) 71 O 3.207538 3.075753 26.542347 ( 0.0000, 0.0000, 0.0000) 72 O 3.230150 -0.064048 26.577487 ( 0.0000, 0.0000, 0.0000) 73 O 1.988287 1.526096 24.668311 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009714 7.825990 24.600622 ( 0.0000, 0.0000, 1.1000) 75 O 0.493284 6.233738 27.148240 ( 0.0000, 0.0000, 0.0000) 76 H -0.207932 6.580632 27.741482 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:16:59 -2.75 +inf -546.675020 3 1 +0.0001 iter: 2 20:17:55 -1.66 -1.71 -604.757344 4 1 -0.0000 iter: 3 20:18:52 -1.95 -1.29 -539.915485 33 1 +0.0003 iter: 4 20:19:48 -2.86 -2.53 -539.747906 3 1 +0.0004 iter: 5 20:20:45 -3.28 -2.87 -539.726327 3 1 +0.0005 iter: 6 20:21:41 -3.96 -3.01 -539.806073 3 1 +0.0006 iter: 7 20:22:38 -4.15 -2.56 -539.708088 3 1 +0.0006 iter: 8 20:23:34 -4.46 -3.11 -539.702509 2 1 +0.0007 iter: 9 20:24:31 -4.80 -3.31 -539.700193 3 1 +0.0009 iter: 10 20:25:27 -4.86 -3.48 -539.700712 2 1 +0.0009 iter: 11 20:26:24 -5.68 -3.48 -539.699055 2 1 +0.0010 iter: 12 20:27:20 -5.69 -3.62 -539.699479 2 1 +0.0008 iter: 13 20:28:17 -6.13 -3.66 -539.699273 2 1 +0.0006 iter: 14 20:29:13 -6.13 -3.74 -539.698855 2 1 +0.0005 iter: 15 20:30:10 -6.64 -3.87 -539.698979 2 1 +0.0006 iter: 16 20:31:07 -6.46 -3.90 -539.698671 2 1 +0.0006 iter: 17 20:32:03 -6.60 -3.93 -539.698534 2 1 +0.0007 iter: 18 20:33:00 -6.43 -3.99 -539.698167 2 1 +0.0006 iter: 19 20:33:56 -6.71 -4.21 -539.698081 2 1 +0.0001 Converged after 19 iterations. Dipole moment: (-54.200093, -47.653790, -0.100414) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000087) 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, -0.000002) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000005) 9 O ( 0.000000, 0.000000, 0.000004) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000015) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 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, -0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000002) 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, 0.000010) 38 O ( 0.000000, 0.000000, 0.000005) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, 0.000008) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000008) 46 O ( 0.000000, 0.000000, -0.000006) 47 Ru ( 0.000000, 0.000000, -0.000007) 48 Ru ( 0.000000, 0.000000, -0.000023) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000054) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000064) 55 Ru ( 0.000000, 0.000000, 0.000005) 56 Ru ( 0.000000, 0.000000, -0.000034) 57 Ru ( 0.000000, 0.000000, -0.000008) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000043) 60 Ru ( 0.000000, 0.000000, 0.000013) 61 Ru ( 0.000000, 0.000000, -0.000013) 62 Ru ( 0.000000, 0.000000, 0.000008) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, -0.000032) 68 Ru ( 0.000000, 0.000000, 0.000012) 69 Ru ( 0.000000, 0.000000, -0.000005) 70 O ( 0.000000, 0.000000, -0.000012) 71 O ( 0.000000, 0.000000, -0.000008) 72 O ( 0.000000, 0.000000, -0.000007) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000321) 75 O ( 0.000000, 0.000000, -0.000004) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.843344 Potential: -575.018804 External: +0.000000 XC: -398.159419 Entropy (-ST): -0.455871 Local: +24.864733 -------------------------- Free energy: -539.926017 Extrapolated: -539.698081 Dipole-layer corrected work functions: 5.705244, 6.009892 eV Spin contamination: 0.000467 electrons Fermi level: -5.85757 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92693 0.26672 -5.92692 0.26671 0 347 -5.91695 0.25544 -5.91697 0.25546 0 348 -5.89339 0.22394 -5.89333 0.22385 0 349 -5.80156 0.08200 -5.80157 0.08200 1 346 -5.92288 0.26230 -5.92290 0.26232 1 347 -5.87902 0.20187 -5.87900 0.20185 1 348 -5.85798 0.16736 -5.85799 0.16736 1 349 -5.82800 0.11878 -5.82800 0.11878 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00143 0.00361 -0.35859 1 O -0.00009 -0.00647 0.52811 2 O -0.46198 0.00623 -0.67559 3 O 0.46282 0.00451 -0.67637 4 O -0.00126 0.00354 -0.00441 5 O -0.02280 0.10451 0.38027 6 O -0.01422 0.00716 -0.02334 7 O 0.01234 0.00729 -0.03453 8 O -0.00985 0.00456 0.00738 9 O -0.00024 -0.00945 -0.01388 10 O -0.00095 0.00412 -0.00041 11 O -0.00330 0.00097 -0.00034 12 O 0.00169 0.01451 0.01286 13 O -0.00253 0.01039 -0.00750 14 O -0.00333 0.00886 -0.30334 15 O 0.00270 -0.01151 0.51907 16 O -0.46785 -0.00339 -0.68340 17 O 0.46698 -0.00524 -0.68104 18 O 0.00068 0.00463 -0.00343 19 O -0.00557 -0.00567 0.05292 20 O -0.00453 -0.01026 -0.04310 21 O 0.00435 -0.00636 -0.05071 22 O 0.00415 0.01108 -0.00870 23 O -0.00396 0.00029 0.00414 24 O -0.00341 0.00279 0.00628 25 O -0.00216 -0.00480 0.00786 26 O -0.01733 -0.01682 -0.02257 27 O 0.01089 -0.01943 -0.01199 28 O 0.00528 0.01628 -0.00932 29 O -0.00262 -0.02978 -0.35587 30 O -0.00394 0.01868 0.51907 31 O -0.45580 -0.00415 -0.69102 32 O 0.45585 -0.00201 -0.69073 33 O -0.00544 -0.01163 -0.00330 34 O -0.01295 -0.17832 0.40512 35 O -0.01495 -0.00414 -0.03774 36 O 0.01501 -0.01249 -0.03848 37 O -0.00470 0.01627 0.01311 38 O 0.03423 -0.00205 -0.00070 39 O 0.00038 -0.00149 0.00671 40 O -0.00131 0.00319 -0.00048 41 O 0.02152 -0.02235 0.06968 42 O 0.00395 -0.00227 0.02625 43 O 0.01307 -0.00322 0.00688 44 O 0.00379 0.00097 1.35473 45 O 0.00207 0.00344 1.35821 46 O -0.00559 -0.00196 1.34819 47 Ru 0.00087 0.00200 1.69839 48 Ru -0.00677 -0.02651 -2.31986 49 Ru 0.00233 -0.01415 0.40198 50 Ru 0.01135 -0.06505 -0.40675 51 Ru -0.00048 -0.00049 -0.00022 52 Ru -0.00107 0.00350 -0.00210 53 Ru 0.00270 0.00575 0.00861 54 Ru 0.00043 -0.01548 0.01247 55 Ru 0.00097 -0.00049 1.67083 56 Ru 0.00208 0.01557 -2.31907 57 Ru -0.01493 0.01198 0.41580 58 Ru 0.00820 0.11431 -0.33525 59 Ru -0.00028 0.00180 -0.00552 60 Ru -0.00117 -0.00385 -0.00206 61 Ru -0.00218 -0.00029 0.02545 62 Ru 0.00243 0.00277 -0.00043 63 Ru -0.00113 0.00314 1.70763 64 Ru 0.00222 0.01420 -2.29232 65 Ru 0.00461 -0.03174 0.43421 66 Ru 0.01377 -0.01445 -0.39583 67 Ru -0.00161 0.00211 -0.00496 68 Ru 0.00103 -0.00321 -0.00470 69 Ru 0.00670 -0.00295 0.02200 70 O 0.00369 0.01970 -0.00530 71 O 0.00313 -0.00455 -0.02415 72 O 0.00346 -0.01562 -0.00766 73 O -0.00680 -0.01894 -0.01061 74 Ni -0.00552 0.00118 0.00229 75 O -0.02281 0.00396 -0.06545 76 H -0.02718 0.04521 0.01109 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197521 -0.003501 20.180055 ( 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 0.019869 0.026227 23.309836 ( 0.0000, 0.0000, 0.0000) 9 O 3.188801 0.004115 22.682594 ( 0.0000, 0.0000, 0.0000) 10 O 1.242767 1.559775 21.391700 ( 0.0000, 0.0000, 0.0000) 11 O 5.147509 1.560032 21.403609 ( 0.0000, 0.0000, 0.0000) 12 O -0.004698 0.050842 25.811387 ( 0.0000, 0.0000, 0.0000) 13 O 4.429969 1.528821 24.655351 ( 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 3.193760 3.107306 20.174823 ( 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 0.013945 3.063840 23.360779 ( 0.0000, 0.0000, 0.0000) 23 O 3.188802 3.086476 22.739209 ( 0.0000, 0.0000, 0.0000) 24 O 1.241307 4.652926 21.409484 ( 0.0000, 0.0000, 0.0000) 25 O 5.147991 4.651785 21.415513 ( 0.0000, 0.0000, 0.0000) 26 O 0.012180 3.092206 25.710929 ( 0.0000, 0.0000, 0.0000) 27 O 4.430616 4.660849 24.611497 ( 0.0000, 0.0000, 0.0000) 28 O 1.975014 4.696269 24.686194 ( 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 3.197741 6.209111 20.178644 ( 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 0.007928 6.145617 23.358459 ( 0.0000, 0.0000, 0.0000) 38 O 3.182865 6.195150 22.724493 ( 0.0000, 0.0000, 0.0000) 39 O 1.252896 7.758181 21.410680 ( 0.0000, 0.0000, 0.0000) 40 O 5.138802 7.759257 21.413488 ( 0.0000, 0.0000, 0.0000) 41 O -0.194049 6.277522 25.888836 ( 0.0000, 0.0000, 0.0000) 42 O 4.433104 7.818116 24.512628 ( 0.0000, 0.0000, 0.0000) 43 O 1.970298 7.790851 24.590383 ( 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 -0.001662 -0.014454 21.415015 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191487 1.549378 21.455169 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211592 -0.010318 24.885410 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013057 1.490049 24.669700 ( 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 -0.002928 3.108287 21.398599 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196248 4.654731 21.461234 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211279 3.131708 24.839621 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013863 4.644767 24.607429 ( 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 -0.001211 6.218361 21.435252 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196229 7.767595 21.451917 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.206614 6.274850 24.816069 ( 0.0000, 0.0000, 0.0000) 70 O 3.332642 6.262743 26.514230 ( 0.0000, 0.0000, 0.0000) 71 O 3.207702 3.075591 26.542154 ( 0.0000, 0.0000, 0.0000) 72 O 3.230355 -0.064779 26.577378 ( 0.0000, 0.0000, 0.0000) 73 O 1.988221 1.525713 24.667945 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009352 7.825840 24.600054 ( 0.0000, 0.0000, 1.1000) 75 O 0.493206 6.234479 27.148012 ( 0.0000, 0.0000, 0.0000) 76 H -0.208062 6.582449 27.740818 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:36:26 -4.02 +inf -540.054418 3 1 +0.0001 iter: 2 20:37:23 -2.82 -2.33 -546.522677 3 1 +0.0003 iter: 3 20:38:19 -2.96 -1.64 -539.714517 3 1 +0.0001 iter: 4 20:39:16 -3.71 -3.11 -539.715039 3 1 +0.0002 iter: 5 20:40:12 -4.48 -3.10 -539.704882 2 1 +0.0001 iter: 6 20:41:09 -4.92 -3.39 -539.699699 3 1 +0.0001 iter: 7 20:42:06 -5.44 -3.43 -539.699092 2 1 +0.0001 iter: 8 20:43:02 -5.47 -3.78 -539.698610 2 1 +0.0003 iter: 9 20:43:59 -6.02 -4.10 -539.698303 2 1 +0.0003 Converged after 9 iterations. Dipole moment: (-54.159196, -47.636508, -0.099277) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000287) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000009) 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, -0.000007) 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, 0.000000) 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, 0.000002) 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, 0.000001) 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, -0.000001) 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, 0.000010) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000007) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, 0.000008) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000012) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000045) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000009) 54 Ru ( 0.000000, 0.000000, -0.000053) 55 Ru ( 0.000000, 0.000000, 0.000009) 56 Ru ( 0.000000, 0.000000, -0.000008) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000040) 60 Ru ( 0.000000, 0.000000, 0.000009) 61 Ru ( 0.000000, 0.000000, -0.000012) 62 Ru ( 0.000000, 0.000000, 0.000024) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000006) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, -0.000030) 68 Ru ( 0.000000, 0.000000, 0.000010) 69 Ru ( 0.000000, 0.000000, 0.000005) 70 O ( 0.000000, 0.000000, -0.000005) 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, 0.000327) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.579150 Potential: -573.793690 External: +0.000000 XC: -398.118805 Entropy (-ST): -0.455946 Local: +24.863014 -------------------------- Free energy: -539.926276 Extrapolated: -539.698303 Dipole-layer corrected work functions: 5.707595, 6.008794 eV Spin contamination: 0.000288 electrons Fermi level: -5.85819 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92779 0.26696 -5.92777 0.26694 0 347 -5.91694 0.25468 -5.91694 0.25468 0 348 -5.89467 0.22491 -5.89462 0.22482 0 349 -5.80191 0.08166 -5.80191 0.08166 1 346 -5.92281 0.26151 -5.92281 0.26151 1 347 -5.88004 0.20250 -5.88001 0.20246 1 348 -5.85835 0.16692 -5.85834 0.16691 1 349 -5.82892 0.11922 -5.82891 0.11921 Gap: 0.029 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00099 0.00433 -0.36109 1 O -0.00022 -0.00669 0.52960 2 O -0.46047 0.00628 -0.67986 3 O 0.46135 0.00461 -0.68058 4 O -0.00098 0.00615 -0.01231 5 O -0.02274 0.10562 0.38313 6 O -0.01336 0.00729 -0.02212 7 O 0.01146 0.00741 -0.03331 8 O -0.01167 0.00568 0.00789 9 O 0.00032 -0.01970 -0.01460 10 O -0.00095 0.00847 0.00122 11 O -0.00596 0.00122 0.00065 12 O 0.00184 0.03670 0.01692 13 O 0.00273 0.01639 -0.01508 14 O -0.00315 0.00953 -0.30652 15 O 0.00263 -0.01156 0.52190 16 O -0.46652 -0.00346 -0.68740 17 O 0.46558 -0.00539 -0.68504 18 O 0.00139 0.00486 -0.00442 19 O -0.00645 -0.00561 0.05442 20 O -0.00396 -0.01044 -0.04178 21 O 0.00360 -0.00636 -0.04949 22 O 0.00446 0.02198 -0.02020 23 O -0.00562 0.00208 0.00445 24 O -0.00662 0.00239 0.00500 25 O -0.00726 -0.00900 0.00915 26 O -0.01742 -0.03513 -0.03229 27 O 0.02042 -0.03159 -0.01453 28 O 0.01196 0.03132 -0.01368 29 O -0.00370 -0.03068 -0.35869 30 O -0.00409 0.01900 0.52132 31 O -0.45431 -0.00409 -0.69529 32 O 0.45440 -0.00192 -0.69505 33 O -0.00753 -0.01650 -0.00926 34 O -0.01318 -0.17855 0.41362 35 O -0.01418 -0.00397 -0.03634 36 O 0.01424 -0.01247 -0.03707 37 O -0.00809 0.01796 0.03127 38 O 0.04326 0.00021 -0.00883 39 O 0.00352 -0.00238 0.00775 40 O -0.00647 0.00466 -0.00067 41 O 0.02459 -0.02997 0.08129 42 O 0.00227 -0.01026 0.01966 43 O 0.04360 -0.00390 -0.00513 44 O 0.00366 0.00080 1.34045 45 O 0.00207 0.00358 1.34393 46 O -0.00538 -0.00184 1.33362 47 Ru 0.00084 0.00197 1.70545 48 Ru -0.00677 -0.02680 -2.32951 49 Ru 0.00257 -0.01288 0.39802 50 Ru 0.01139 -0.06583 -0.41233 51 Ru -0.00161 -0.00188 -0.00427 52 Ru -0.00030 0.00023 -0.00769 53 Ru -0.00575 -0.00064 0.00835 54 Ru 0.00116 0.00154 0.01603 55 Ru 0.00091 -0.00037 1.67843 56 Ru 0.00227 0.01512 -2.32889 57 Ru -0.01454 0.01240 0.41118 58 Ru 0.00870 0.11426 -0.34089 59 Ru 0.00153 0.00477 -0.00540 60 Ru 0.00057 0.00167 -0.00236 61 Ru 0.00234 0.00053 0.01820 62 Ru 0.00700 -0.02410 -0.00133 63 Ru -0.00102 0.00301 1.71476 64 Ru 0.00227 0.01488 -2.30245 65 Ru 0.00366 -0.03384 0.43010 66 Ru 0.01400 -0.01288 -0.40172 67 Ru -0.00019 -0.00355 -0.00452 68 Ru 0.00058 -0.00400 0.00031 69 Ru 0.00623 -0.00045 0.01061 70 O 0.00388 0.03527 -0.00266 71 O 0.00431 -0.00927 -0.02820 72 O 0.00695 -0.03044 -0.01456 73 O -0.01322 -0.04015 -0.01863 74 Ni -0.00236 -0.00116 0.00603 75 O -0.01561 0.03179 -0.12434 76 H -0.02232 0.06128 0.00379 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197568 -0.003210 20.179622 ( 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 0.019586 0.026570 23.309617 ( 0.0000, 0.0000, 0.0000) 9 O 3.188789 0.003604 22.682351 ( 0.0000, 0.0000, 0.0000) 10 O 1.242715 1.560109 21.391830 ( 0.0000, 0.0000, 0.0000) 11 O 5.147347 1.560079 21.403767 ( 0.0000, 0.0000, 0.0000) 12 O -0.004339 0.052088 25.811088 ( 0.0000, 0.0000, 0.0000) 13 O 4.430479 1.529378 24.654912 ( 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 3.193843 3.107391 20.174655 ( 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 0.013967 3.064704 23.360313 ( 0.0000, 0.0000, 0.0000) 23 O 3.188757 3.086614 22.739331 ( 0.0000, 0.0000, 0.0000) 24 O 1.241077 4.652902 21.409456 ( 0.0000, 0.0000, 0.0000) 25 O 5.147641 4.651567 21.415765 ( 0.0000, 0.0000, 0.0000) 26 O 0.011914 3.091137 25.710175 ( 0.0000, 0.0000, 0.0000) 27 O 4.431231 4.660158 24.611096 ( 0.0000, 0.0000, 0.0000) 28 O 1.975406 4.697110 24.685673 ( 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 3.197525 6.208695 20.178305 ( 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 0.007649 6.145814 23.359337 ( 0.0000, 0.0000, 0.0000) 38 O 3.183784 6.195206 22.723848 ( 0.0000, 0.0000, 0.0000) 39 O 1.252983 7.758194 21.410739 ( 0.0000, 0.0000, 0.0000) 40 O 5.138680 7.759384 21.413514 ( 0.0000, 0.0000, 0.0000) 41 O -0.194530 6.276849 25.888487 ( 0.0000, 0.0000, 0.0000) 42 O 4.432998 7.817650 24.512632 ( 0.0000, 0.0000, 0.0000) 43 O 1.971600 7.790964 24.589664 ( 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 -0.001788 -0.014331 21.414870 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191501 1.549239 21.454869 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211497 -0.010283 24.885344 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012912 1.490251 24.669614 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002973 3.108391 21.398646 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196371 4.654843 21.461104 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212024 3.131832 24.839122 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013536 4.644592 24.607141 ( 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 -0.001248 6.218251 21.435032 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196383 7.767630 21.451851 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.206775 6.274970 24.815943 ( 0.0000, 0.0000, 0.0000) 70 O 3.332614 6.264211 26.513783 ( 0.0000, 0.0000, 0.0000) 71 O 3.207932 3.075264 26.541665 ( 0.0000, 0.0000, 0.0000) 72 O 3.230725 -0.066051 26.576925 ( 0.0000, 0.0000, 0.0000) 73 O 1.988054 1.524660 24.667204 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009051 7.825556 24.599660 ( 0.0000, 0.0000, 1.1000) 75 O 0.493715 6.236199 27.146372 ( 0.0000, 0.0000, 0.0000) 76 H -0.208315 6.585134 27.740237 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:46:28 -3.18 +inf -542.227824 3 1 +0.0001 iter: 2 20:47:25 -2.12 -1.95 -567.624162 4 1 +0.0001 iter: 3 20:48:21 -2.24 -1.41 -539.912459 4 1 +0.0001 iter: 4 20:49:18 -3.19 -2.52 -539.761468 3 1 +0.0002 iter: 5 20:50:14 -3.88 -2.83 -539.714546 3 1 +0.0002 iter: 6 20:51:11 -4.31 -3.17 -539.702750 3 1 +0.0002 iter: 7 20:52:07 -4.80 -3.36 -539.702092 3 1 +0.0002 iter: 8 20:53:04 -4.67 -3.33 -539.711569 2 1 +0.0003 iter: 9 20:54:00 -5.18 -3.12 -539.699262 2 1 +0.0003 iter: 10 20:54:57 -5.64 -3.62 -539.698937 3 1 +0.0003 iter: 11 20:55:53 -6.00 -3.75 -539.698609 2 1 +0.0003 iter: 12 20:56:50 -6.10 -3.87 -539.698470 2 1 +0.0002 iter: 13 20:57:47 -6.55 -4.04 -539.698527 2 1 +0.0003 Converged after 13 iterations. Dipole moment: (-54.080381, -47.615111, -0.098696) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000222) 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, 0.000004) 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, -0.000009) 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, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 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, 0.000005) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000008) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000034) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000009) 54 Ru ( 0.000000, 0.000000, -0.000042) 55 Ru ( 0.000000, 0.000000, 0.000005) 56 Ru ( 0.000000, 0.000000, 0.000012) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000031) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, 0.000019) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000009) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, -0.000026) 68 Ru ( 0.000000, 0.000000, 0.000008) 69 Ru ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000003) 72 O ( 0.000000, 0.000000, 0.000002) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000192) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.094629 Potential: -575.207677 External: +0.000000 XC: -398.216050 Entropy (-ST): -0.455735 Local: +24.858438 -------------------------- Free energy: -539.926395 Extrapolated: -539.698527 Dipole-layer corrected work functions: 5.706251, 6.005685 eV Spin contamination: 0.000179 electrons Fermi level: -5.85597 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92477 0.26612 -5.92476 0.26611 0 347 -5.91557 0.25570 -5.91556 0.25569 0 348 -5.89136 0.22330 -5.89132 0.22325 0 349 -5.80000 0.08204 -5.80000 0.08204 1 346 -5.92170 0.26277 -5.92169 0.26275 1 347 -5.87709 0.20135 -5.87707 0.20133 1 348 -5.85671 0.16791 -5.85671 0.16790 1 349 -5.82635 0.11870 -5.82634 0.11869 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00134 0.00242 -0.35755 1 O -0.00017 -0.00647 0.52992 2 O -0.45806 0.00617 -0.67988 3 O 0.45888 0.00447 -0.68049 4 O -0.00236 0.01663 -0.01047 5 O -0.02225 0.10582 0.38914 6 O -0.01437 0.00770 -0.02195 7 O 0.01252 0.00781 -0.03265 8 O -0.01061 -0.00546 0.00287 9 O 0.00310 -0.01539 -0.03334 10 O 0.00208 0.01103 -0.00122 11 O -0.01256 0.00015 -0.00203 12 O 0.00453 0.04032 0.02173 13 O -0.00465 0.02549 -0.02533 14 O -0.00345 0.00899 -0.30182 15 O 0.00259 -0.01125 0.52186 16 O -0.46409 -0.00336 -0.68740 17 O 0.46312 -0.00528 -0.68500 18 O -0.00030 0.00270 -0.02027 19 O -0.00654 -0.00562 0.05726 20 O -0.00469 -0.01041 -0.04123 21 O 0.00455 -0.00671 -0.04916 22 O 0.00635 0.02895 -0.02622 23 O -0.01011 0.00247 0.01570 24 O -0.00913 0.00481 0.00146 25 O -0.00779 -0.00926 0.00226 26 O -0.00456 -0.03029 -0.04437 27 O 0.01077 -0.03917 -0.01137 28 O 0.01580 0.04634 -0.01687 29 O -0.00273 -0.02885 -0.35446 30 O -0.00371 0.01848 0.52090 31 O -0.45194 -0.00407 -0.69485 32 O 0.45206 -0.00196 -0.69452 33 O -0.00581 -0.02419 -0.01409 34 O -0.01391 -0.17961 0.41436 35 O -0.01544 -0.00463 -0.03523 36 O 0.01551 -0.01271 -0.03614 37 O -0.00748 0.04064 0.02191 38 O 0.03564 -0.00294 -0.02241 39 O 0.00508 -0.00476 0.00370 40 O -0.01001 0.00806 -0.00751 41 O 0.04325 0.01491 0.05780 42 O 0.02429 -0.01377 0.02909 43 O 0.03951 -0.00730 0.01005 44 O 0.00367 0.00110 1.35328 45 O 0.00191 0.00357 1.35693 46 O -0.00546 -0.00202 1.34704 47 Ru 0.00085 0.00189 1.68696 48 Ru -0.00687 -0.02734 -2.32144 49 Ru 0.00257 -0.01182 0.40433 50 Ru 0.01166 -0.06414 -0.40001 51 Ru 0.00248 -0.00544 -0.00421 52 Ru -0.00319 0.00058 -0.00281 53 Ru 0.00333 -0.00212 0.02155 54 Ru 0.00980 -0.01494 0.02247 55 Ru 0.00090 -0.00057 1.66006 56 Ru 0.00228 0.01608 -2.32026 57 Ru -0.01464 0.01191 0.42034 58 Ru 0.00850 0.11261 -0.32839 59 Ru -0.00009 0.00388 -0.01005 60 Ru -0.00694 -0.00357 -0.00828 61 Ru -0.01629 -0.00491 0.04743 62 Ru 0.02847 -0.01774 0.01250 63 Ru -0.00112 0.00331 1.69646 64 Ru 0.00236 0.01437 -2.29368 65 Ru 0.00326 -0.03467 0.43790 66 Ru 0.01390 -0.01348 -0.39004 67 Ru -0.00100 0.00818 0.00163 68 Ru -0.00332 -0.00463 -0.00915 69 Ru 0.00808 -0.00289 0.02911 70 O 0.00550 0.02491 0.00172 71 O -0.00327 -0.00670 -0.02929 72 O 0.01043 -0.02390 -0.01198 73 O 0.00769 -0.04900 -0.02243 74 Ni 0.00324 0.00310 0.00619 75 O -0.03789 0.04320 -0.10409 76 H 0.02902 0.04288 -0.03698 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O ORu O O Ru Ru O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198362 0.001794 20.173749 ( 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 0.015660 0.029385 23.306405 ( 0.0000, 0.0000, 0.0000) 9 O 3.188908 -0.002751 22.677323 ( 0.0000, 0.0000, 0.0000) 10 O 1.242128 1.565260 21.393577 ( 0.0000, 0.0000, 0.0000) 11 O 5.144539 1.560629 21.406040 ( 0.0000, 0.0000, 0.0000) 12 O 0.001552 0.069072 25.807053 ( 0.0000, 0.0000, 0.0000) 13 O 4.437482 1.538292 24.648051 ( 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 3.194989 3.108293 20.170935 ( 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 0.013882 3.078140 23.353263 ( 0.0000, 0.0000, 0.0000) 23 O 3.187943 3.088780 22.741779 ( 0.0000, 0.0000, 0.0000) 24 O 1.237356 4.652556 21.408274 ( 0.0000, 0.0000, 0.0000) 25 O 5.142529 4.648481 21.418514 ( 0.0000, 0.0000, 0.0000) 26 O 0.010004 3.076054 25.699207 ( 0.0000, 0.0000, 0.0000) 27 O 4.440049 4.649683 24.605862 ( 0.0000, 0.0000, 0.0000) 28 O 1.981112 4.710379 24.677863 ( 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 3.194748 6.202326 20.173000 ( 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 0.003722 6.150041 23.370686 ( 0.0000, 0.0000, 0.0000) 38 O 3.195055 6.195555 22.712197 ( 0.0000, 0.0000, 0.0000) 39 O 1.254482 7.758285 21.410699 ( 0.0000, 0.0000, 0.0000) 40 O 5.136444 7.761397 21.413409 ( 0.0000, 0.0000, 0.0000) 41 O -0.199145 6.273470 25.883526 ( 0.0000, 0.0000, 0.0000) 42 O 4.432651 7.810470 24.512459 ( 0.0000, 0.0000, 0.0000) 43 O 1.990230 7.792632 24.580287 ( 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 -0.003072 -0.012887 21.412375 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191396 1.547995 21.450450 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.210656 -0.010565 24.884066 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012293 1.492472 24.668791 ( 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 -0.003723 3.109891 21.398559 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197368 4.655668 21.458337 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.220306 3.133476 24.834651 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.011124 4.641432 24.603626 ( 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 -0.001842 6.217285 21.431933 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198081 7.767909 21.450013 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209592 6.276693 24.814379 ( 0.0000, 0.0000, 0.0000) 70 O 3.332745 6.284533 26.510009 ( 0.0000, 0.0000, 0.0000) 71 O 3.210697 3.070848 26.536292 ( 0.0000, 0.0000, 0.0000) 72 O 3.236505 -0.084125 26.571817 ( 0.0000, 0.0000, 0.0000) 73 O 1.987949 1.508948 24.656306 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.005407 7.822179 24.593597 ( 0.0000, 0.0000, 1.1000) 75 O 0.499647 6.263615 27.122473 ( 0.0000, 0.0000, 0.0000) 76 H -0.208797 6.623270 27.728180 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:00:17 -1.94 +inf -539.987051 3 1 +0.0003 iter: 2 21:01:14 -2.48 -2.37 -544.354564 3 1 +0.0005 iter: 3 21:02:10 -2.87 -1.71 -539.737259 3 1 +0.0004 iter: 4 21:03:07 -3.72 -2.68 -539.690819 3 1 +0.0004 iter: 5 21:04:04 -4.19 -2.92 -539.681571 2 1 +0.0005 iter: 6 21:05:00 -4.40 -3.03 -539.675515 3 1 +0.0004 iter: 7 21:05:57 -4.66 -3.09 -539.689751 2 1 +0.0004 iter: 8 21:06:54 -4.70 -2.88 -539.671697 3 1 +0.0004 iter: 9 21:07:50 -4.31 -3.19 -539.669227 3 1 +0.0005 iter: 10 21:08:47 -4.37 -3.28 -539.668077 3 1 +0.0005 iter: 11 21:09:44 -4.59 -3.34 -539.669625 3 1 +0.0003 iter: 12 21:10:40 -4.78 -3.25 -539.670704 2 1 +0.0004 iter: 13 21:11:37 -4.71 -3.12 -539.666008 3 1 +0.0004 iter: 14 21:12:34 -4.65 -3.58 -539.666114 2 1 +0.0004 iter: 15 21:13:31 -4.94 -3.54 -539.666150 2 1 +0.0003 iter: 16 21:14:27 -5.72 -3.64 -539.665984 2 1 +0.0003 iter: 17 21:15:24 -5.59 -3.58 -539.667467 2 1 +0.0001 iter: 18 21:16:21 -5.58 -3.51 -539.665590 3 1 +0.0002 iter: 19 21:17:17 -5.68 -3.81 -539.665656 2 1 +0.0002 iter: 20 21:18:14 -5.96 -3.87 -539.665550 2 1 +0.0002 iter: 21 21:19:11 -6.11 -3.91 -539.665467 2 1 +0.0002 iter: 22 21:20:07 -6.19 -3.92 -539.666014 2 1 +0.0002 iter: 23 21:21:04 -6.49 -3.77 -539.665463 2 1 +0.0002 iter: 24 21:22:01 -6.10 -4.05 -539.665544 2 1 +0.0001 Converged after 24 iterations. Dipole moment: (-53.373275, -47.147379, -0.088530) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000109) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000004) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000008) 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, -0.000002) 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, 0.000002) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000008) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 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, 0.000007) 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, 0.000003) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000017) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000016) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, -0.000009) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000025) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, -0.000015) 62 Ru ( 0.000000, 0.000000, 0.000040) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, -0.000016) 68 Ru ( 0.000000, 0.000000, 0.000008) 69 Ru ( 0.000000, 0.000000, -0.000011) 70 O ( 0.000000, 0.000000, -0.000011) 71 O ( 0.000000, 0.000000, -0.000009) 72 O ( 0.000000, 0.000000, -0.000004) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000137) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +411.921351 Potential: -577.475191 External: +0.000000 XC: -398.750234 Entropy (-ST): -0.457596 Local: +24.867329 -------------------------- Free energy: -539.894342 Extrapolated: -539.665544 Dipole-layer corrected work functions: 5.704259, 5.972852 eV Spin contamination: 0.000198 electrons Fermi level: -5.83856 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.90592 0.26456 -5.90591 0.26456 0 347 -5.89742 0.25482 -5.89742 0.25482 0 348 -5.87512 0.22503 -5.87510 0.22499 0 349 -5.78343 0.08310 -5.78344 0.08310 1 346 -5.90422 0.26268 -5.90422 0.26269 1 347 -5.85957 0.20118 -5.85955 0.20116 1 348 -5.83838 0.16638 -5.83838 0.16638 1 349 -5.80905 0.11887 -5.80905 0.11886 No gap Forces in eV/Ang: 0 O -0.00125 0.00102 -0.35775 1 O -0.00059 -0.00493 0.52585 2 O -0.45833 0.00637 -0.67781 3 O 0.45848 0.00493 -0.67940 4 O -0.01430 -0.05723 0.04937 5 O -0.02406 0.11113 0.37205 6 O -0.00530 0.01106 -0.03231 7 O 0.00363 0.01114 -0.04155 8 O 0.01129 -0.04132 0.01180 9 O 0.00451 0.10128 0.01556 10 O 0.00735 -0.05838 -0.01918 11 O 0.03209 0.01399 -0.03061 12 O -0.00568 -0.35908 0.11259 13 O -0.24929 -0.12891 0.02404 14 O -0.00376 0.01004 -0.30462 15 O 0.00250 -0.00897 0.50827 16 O -0.46555 -0.00329 -0.68559 17 O 0.46346 -0.00608 -0.68305 18 O -0.00984 -0.01750 0.01258 19 O -0.01400 -0.00977 0.04467 20 O 0.00359 -0.01219 -0.05106 21 O -0.00401 -0.01071 -0.06121 22 O -0.00030 -0.23721 0.06919 23 O 0.00655 -0.04380 -0.07341 24 O 0.07551 0.05075 -0.00643 25 O 0.12739 0.06015 -0.04662 26 O 0.02904 0.25642 0.14897 27 O -0.21823 0.16035 0.10688 28 O -0.06533 -0.16830 0.07061 29 O -0.00323 -0.03105 -0.35174 30 O -0.00240 0.01534 0.51373 31 O -0.45140 -0.00366 -0.69265 32 O 0.45240 -0.00191 -0.69293 33 O 0.02572 0.07493 0.06034 34 O -0.02040 -0.18578 0.40475 35 O -0.01116 -0.00565 -0.03235 36 O 0.01109 -0.01335 -0.03463 37 O 0.01863 0.00582 -0.27138 38 O -0.03717 0.01429 0.07760 39 O -0.04277 -0.01975 -0.01143 40 O 0.06939 -0.03992 -0.05319 41 O -0.09498 0.12387 -0.20995 42 O 0.09533 0.15229 -0.05082 43 O -0.39745 -0.01386 -0.03590 44 O 0.00401 0.00354 1.35603 45 O 0.00328 0.00449 1.36573 46 O -0.00776 -0.00364 1.35214 47 Ru 0.00130 0.00144 1.70036 48 Ru -0.00729 -0.03473 -2.32634 49 Ru 0.00584 0.00262 0.35460 50 Ru 0.01190 -0.06291 -0.41928 51 Ru 0.02652 0.00231 0.03255 52 Ru -0.02349 0.07063 0.07814 53 Ru 0.19588 0.03181 -0.16462 54 Ru 0.07328 -0.04155 -0.28050 55 Ru 0.00071 -0.00086 1.67380 56 Ru 0.00399 0.02191 -2.32291 57 Ru -0.01354 0.00819 0.39387 58 Ru 0.01013 0.10836 -0.34365 59 Ru -0.04655 -0.00781 -0.03998 60 Ru -0.09288 -0.09621 -0.00297 61 Ru -0.11119 -0.07143 -0.05725 62 Ru 0.21569 0.05263 0.03830 63 Ru -0.00116 0.00366 1.71033 64 Ru 0.00262 0.01447 -2.30029 65 Ru -0.00489 -0.05018 0.39496 66 Ru 0.01473 -0.00853 -0.41264 67 Ru -0.03583 0.04837 0.15846 68 Ru -0.02281 -0.02036 -0.08630 69 Ru 0.14314 -0.08206 -0.09632 70 O 0.03500 -0.08489 0.10573 71 O -0.04091 0.02102 0.00175 72 O -0.01470 0.07346 0.14570 73 O 0.07774 0.22662 0.05893 74 Ni 0.10489 0.04580 0.03138 75 O -0.48405 0.19328 0.73966 76 H 0.52165 -0.20282 -0.40565 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197720 -0.002299 20.178558 ( 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 0.018753 0.026986 23.309083 ( 0.0000, 0.0000, 0.0000) 9 O 3.188813 0.002584 22.681278 ( 0.0000, 0.0000, 0.0000) 10 O 1.242571 1.561084 21.392148 ( 0.0000, 0.0000, 0.0000) 11 O 5.146854 1.560232 21.404182 ( 0.0000, 0.0000, 0.0000) 12 O -0.003046 0.054771 25.810368 ( 0.0000, 0.0000, 0.0000) 13 O 4.431414 1.531004 24.653550 ( 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 3.194078 3.107566 20.173925 ( 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 0.013928 3.067109 23.358911 ( 0.0000, 0.0000, 0.0000) 23 O 3.188585 3.086990 22.739626 ( 0.0000, 0.0000, 0.0000) 24 O 1.240437 4.652908 21.409215 ( 0.0000, 0.0000, 0.0000) 25 O 5.146853 4.651029 21.416281 ( 0.0000, 0.0000, 0.0000) 26 O 0.011556 3.088497 25.708217 ( 0.0000, 0.0000, 0.0000) 27 O 4.432777 4.658278 24.610111 ( 0.0000, 0.0000, 0.0000) 28 O 1.976373 4.699487 24.684063 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196992 6.207516 20.177389 ( 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 0.006840 6.146665 23.361041 ( 0.0000, 0.0000, 0.0000) 38 O 3.186126 6.195268 22.721392 ( 0.0000, 0.0000, 0.0000) 39 O 1.253179 7.758154 21.410710 ( 0.0000, 0.0000, 0.0000) 40 O 5.138385 7.759686 21.413414 ( 0.0000, 0.0000, 0.0000) 41 O -0.195359 6.276591 25.887870 ( 0.0000, 0.0000, 0.0000) 42 O 4.433084 7.816469 24.512546 ( 0.0000, 0.0000, 0.0000) 43 O 1.974614 7.791305 24.587658 ( 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 -0.001990 -0.014031 21.414423 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191431 1.549240 21.454069 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211812 -0.010211 24.884844 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012990 1.490518 24.669007 ( 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 -0.003233 3.108702 21.398475 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196366 4.654743 21.460501 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213442 3.132034 24.838496 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013548 4.643959 24.606471 ( 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 -0.001465 6.218158 21.434632 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196677 7.767634 21.451243 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.207850 6.275123 24.815671 ( 0.0000, 0.0000, 0.0000) 70 O 3.332870 6.268407 26.513290 ( 0.0000, 0.0000, 0.0000) 71 O 3.208443 3.074375 26.540470 ( 0.0000, 0.0000, 0.0000) 72 O 3.231902 -0.069791 26.576110 ( 0.0000, 0.0000, 0.0000) 73 O 1.988180 1.521897 24.665011 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.008495 7.825005 24.598450 ( 0.0000, 0.0000, 1.1000) 75 O 0.493939 6.242258 27.142268 ( 0.0000, 0.0000, 0.0000) 76 H -0.207872 6.593129 27.737071 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:24:31 -2.07 +inf -541.691571 3 1 +0.0001 iter: 2 21:25:27 -1.82 -1.90 -574.507625 4 1 +0.0004 iter: 3 21:26:24 -2.08 -1.36 -540.141630 4 1 +0.0001 iter: 4 21:27:21 -2.76 -2.33 -539.811260 2 1 +0.0002 iter: 5 21:28:17 -3.08 -2.62 -539.719037 3 1 +0.0002 iter: 6 21:29:14 -4.00 -2.92 -539.716451 3 1 +0.0003 iter: 7 21:30:10 -4.07 -3.01 -539.707939 3 1 +0.0003 iter: 8 21:31:07 -4.76 -3.03 -539.705461 2 1 +0.0003 iter: 9 21:32:03 -4.67 -3.19 -539.705163 3 1 +0.0003 iter: 10 21:33:00 -4.53 -3.07 -539.703176 3 1 +0.0003 iter: 11 21:33:57 -4.58 -3.20 -539.700142 3 1 +0.0003 iter: 12 21:34:53 -4.94 -3.35 -539.700066 3 1 +0.0003 iter: 13 21:35:50 -4.91 -3.35 -539.698479 3 1 +0.0003 iter: 14 21:36:46 -4.96 -3.44 -539.699210 3 1 +0.0003 iter: 15 21:37:43 -5.11 -3.46 -539.698433 3 1 +0.0002 iter: 16 21:38:40 -4.81 -3.61 -539.698828 3 1 +0.0002 iter: 17 21:39:36 -4.99 -3.59 -539.698332 3 1 +0.0001 iter: 18 21:40:33 -5.43 -3.65 -539.699037 2 1 +0.0002 iter: 19 21:41:29 -5.62 -3.57 -539.698446 2 1 +0.0001 iter: 20 21:42:26 -5.63 -3.71 -539.698507 2 1 +0.0001 iter: 21 21:43:23 -5.83 -3.70 -539.698194 2 1 +0.0002 iter: 22 21:44:19 -6.29 -3.75 -539.698432 2 1 +0.0002 iter: 23 21:45:16 -6.41 -3.73 -539.698181 2 1 +0.0001 iter: 24 21:46:12 -6.19 -3.80 -539.698163 2 1 +0.0001 iter: 25 21:47:09 -6.15 -3.83 -539.697984 2 1 +0.0002 iter: 26 21:48:06 -6.44 -3.84 -539.698281 2 1 +0.0002 iter: 27 21:49:02 -6.35 -3.80 -539.697945 2 1 +0.0001 iter: 28 21:49:59 -5.93 -3.93 -539.697889 2 1 +0.0001 iter: 29 21:50:56 -5.75 -3.99 -539.697731 3 1 +0.0002 iter: 30 21:51:52 -6.46 -3.89 -539.698077 2 1 +0.0002 iter: 31 21:52:49 -5.99 -3.95 -539.697748 2 1 +0.0001 iter: 32 21:53:45 -5.73 -4.05 -539.697716 2 1 +0.0002 iter: 33 21:54:42 -5.96 -4.04 -539.697654 2 1 +0.0002 iter: 34 21:55:39 -6.54 -3.95 -539.698458 2 1 +0.0002 iter: 35 21:56:35 -6.30 -3.78 -539.697690 2 1 +0.0002 iter: 36 21:57:32 -6.49 -4.07 -539.697681 2 1 +0.0002 Converged after 36 iterations. Dipole moment: (-53.982921, -47.489214, -0.098676) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000167) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000005) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 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, 0.000006) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000005) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000006) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000038) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000010) 54 Ru ( 0.000000, 0.000000, -0.000036) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000013) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000024) 60 Ru ( 0.000000, 0.000000, 0.000007) 61 Ru ( 0.000000, 0.000000, -0.000013) 62 Ru ( 0.000000, 0.000000, 0.000021) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000026) 68 Ru ( 0.000000, 0.000000, 0.000006) 69 Ru ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, -0.000005) 71 O ( 0.000000, 0.000000, -0.000008) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000230) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.397220 Potential: -574.494284 External: +0.000000 XC: -398.237551 Entropy (-ST): -0.456709 Local: +24.865289 -------------------------- Free energy: -539.926035 Extrapolated: -539.697681 Dipole-layer corrected work functions: 5.706939, 6.006314 eV Spin contamination: 0.000239 electrons Fermi level: -5.85663 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92556 0.26626 -5.92555 0.26625 0 347 -5.91539 0.25470 -5.91539 0.25470 0 348 -5.89324 0.22511 -5.89320 0.22505 0 349 -5.80070 0.08210 -5.80070 0.08210 1 346 -5.92144 0.26174 -5.92145 0.26174 1 347 -5.87825 0.20216 -5.87823 0.20213 1 348 -5.85660 0.16662 -5.85660 0.16662 1 349 -5.82734 0.11920 -5.82733 0.11919 No gap Forces in eV/Ang: 0 O -0.00117 0.00296 -0.35671 1 O -0.00024 -0.00610 0.52814 2 O -0.45787 0.00645 -0.68433 3 O 0.45854 0.00476 -0.68510 4 O -0.00957 -0.00801 0.00071 5 O -0.02062 0.10801 0.38380 6 O -0.00767 0.00892 -0.03013 7 O 0.00564 0.00856 -0.03974 8 O -0.01102 -0.00175 -0.00664 9 O 0.01200 0.01519 -0.01601 10 O -0.00318 -0.00127 -0.00165 11 O 0.00202 0.00544 -0.00615 12 O -0.00770 -0.03908 0.03660 13 O -0.05553 -0.03473 -0.02099 14 O -0.00343 0.00994 -0.30266 15 O 0.00279 -0.01066 0.51824 16 O -0.46413 -0.00365 -0.69193 17 O 0.46297 -0.00558 -0.68943 18 O -0.00642 -0.00216 -0.00701 19 O -0.00951 -0.00791 0.05332 20 O 0.00261 -0.01021 -0.04987 21 O -0.00199 -0.00866 -0.05907 22 O 0.03422 -0.03036 -0.00838 23 O -0.02629 -0.01265 0.00039 24 O 0.00519 0.01578 0.00381 25 O 0.01621 0.00516 -0.01622 26 O 0.04315 0.04083 0.01092 27 O -0.04886 0.01964 0.04100 28 O 0.01226 -0.01405 0.01722 29 O -0.00365 -0.03058 -0.35337 30 O -0.00357 0.01762 0.51798 31 O -0.45203 -0.00405 -0.69985 32 O 0.45230 -0.00191 -0.69964 33 O -0.00255 0.00741 -0.00822 34 O -0.01876 -0.17807 0.40749 35 O -0.01372 -0.00588 -0.03339 36 O 0.01426 -0.01196 -0.03489 37 O 0.00922 0.03447 -0.04041 38 O 0.00112 -0.01023 0.00040 39 O -0.00596 -0.00688 -0.00301 40 O 0.00853 -0.00137 -0.02360 41 O -0.05400 0.02624 0.01403 42 O 0.07265 0.03400 -0.00574 43 O -0.05068 -0.00300 -0.02554 44 O 0.00383 0.00111 1.34358 45 O 0.00253 0.00391 1.34967 46 O -0.00619 -0.00207 1.33800 47 Ru 0.00088 0.00179 1.69722 48 Ru -0.00696 -0.02864 -2.33252 49 Ru 0.00207 -0.01638 0.38713 50 Ru 0.01209 -0.06589 -0.41085 51 Ru 0.01210 -0.00187 0.00421 52 Ru -0.01309 0.01951 0.03094 53 Ru 0.06499 0.04764 -0.03128 54 Ru 0.02990 -0.01495 -0.07083 55 Ru 0.00085 -0.00048 1.66978 56 Ru 0.00268 0.01685 -2.33070 57 Ru -0.01442 0.01085 0.40019 58 Ru 0.00763 0.11377 -0.34226 59 Ru -0.00115 -0.01067 -0.01666 60 Ru -0.03590 -0.02551 -0.00150 61 Ru -0.10072 -0.01749 0.00242 62 Ru 0.08354 -0.00851 0.05242 63 Ru -0.00115 0.00329 1.70692 64 Ru 0.00237 0.01470 -2.30552 65 Ru 0.00343 -0.02966 0.42145 66 Ru 0.01368 -0.01324 -0.39994 67 Ru -0.00249 0.01629 0.04166 68 Ru -0.01355 -0.00536 -0.04690 69 Ru 0.03836 -0.06654 -0.02396 70 O 0.03235 -0.04324 0.02899 71 O -0.02819 0.00885 -0.00624 72 O 0.01410 0.03162 0.02060 73 O 0.03781 0.02420 -0.00345 74 Ni 0.01510 0.01931 0.01542 75 O -0.09543 0.07891 0.10401 76 H 0.06946 0.03797 -0.06393 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197557 -0.002891 20.179064 ( 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 0.018858 0.026902 23.309096 ( 0.0000, 0.0000, 0.0000) 9 O 3.188941 0.003209 22.681619 ( 0.0000, 0.0000, 0.0000) 10 O 1.242496 1.560711 21.392047 ( 0.0000, 0.0000, 0.0000) 11 O 5.147142 1.560270 21.404014 ( 0.0000, 0.0000, 0.0000) 12 O -0.003576 0.053215 25.810791 ( 0.0000, 0.0000, 0.0000) 13 O 4.430373 1.529867 24.653843 ( 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 3.193919 3.107488 20.174288 ( 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 0.014401 3.066027 23.359403 ( 0.0000, 0.0000, 0.0000) 23 O 3.188251 3.086628 22.739401 ( 0.0000, 0.0000, 0.0000) 24 O 1.240737 4.653096 21.409427 ( 0.0000, 0.0000, 0.0000) 25 O 5.147334 4.651309 21.415972 ( 0.0000, 0.0000, 0.0000) 26 O 0.012236 3.089963 25.709172 ( 0.0000, 0.0000, 0.0000) 27 O 4.431641 4.659350 24.610913 ( 0.0000, 0.0000, 0.0000) 28 O 1.976052 4.698172 24.684708 ( 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 3.197132 6.208089 20.177768 ( 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 0.007232 6.146569 23.359903 ( 0.0000, 0.0000, 0.0000) 38 O 3.185285 6.195052 22.722265 ( 0.0000, 0.0000, 0.0000) 39 O 1.252975 7.758076 21.410712 ( 0.0000, 0.0000, 0.0000) 40 O 5.138702 7.759516 21.413220 ( 0.0000, 0.0000, 0.0000) 41 O -0.195826 6.276953 25.889187 ( 0.0000, 0.0000, 0.0000) 42 O 4.433972 7.817295 24.512604 ( 0.0000, 0.0000, 0.0000) 43 O 1.972846 7.791123 24.588023 ( 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 -0.001794 -0.014083 21.414634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191300 1.549394 21.454805 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212631 -0.009368 24.884940 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013240 1.489972 24.668293 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003155 3.108418 21.398352 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195932 4.654531 21.460859 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211537 3.131709 24.838681 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014375 4.644200 24.607338 ( 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 -0.001434 6.218412 21.435270 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196421 7.767537 21.450820 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.208201 6.274067 24.815851 ( 0.0000, 0.0000, 0.0000) 70 O 3.333440 6.266502 26.513551 ( 0.0000, 0.0000, 0.0000) 71 O 3.207905 3.074772 26.540888 ( 0.0000, 0.0000, 0.0000) 72 O 3.231663 -0.068124 26.576461 ( 0.0000, 0.0000, 0.0000) 73 O 1.988376 1.523367 24.665734 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.008763 7.825490 24.599057 ( 0.0000, 0.0000, 1.1000) 75 O 0.493053 6.240875 27.144858 ( 0.0000, 0.0000, 0.0000) 76 H -0.207729 6.591305 27.737511 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:00:02 -3.39 +inf -540.778655 2 1 +0.0001 iter: 2 22:00:59 -2.39 -2.11 -556.389626 3 1 +0.0002 iter: 3 22:01:55 -2.55 -1.48 -539.766584 3 1 +0.0002 iter: 4 22:02:52 -3.42 -2.79 -539.738603 3 1 +0.0002 iter: 5 22:03:48 -4.20 -2.91 -539.709961 2 1 +0.0002 iter: 6 22:04:45 -4.66 -3.26 -539.703823 3 1 +0.0002 iter: 7 22:05:41 -5.14 -3.21 -539.701463 3 1 +0.0003 iter: 8 22:06:38 -4.96 -3.44 -539.700790 2 1 +0.0003 iter: 9 22:07:34 -5.66 -3.63 -539.699791 2 1 +0.0003 iter: 10 22:08:31 -5.78 -3.48 -539.699077 2 1 +0.0003 iter: 11 22:09:27 -5.98 -3.97 -539.698840 2 1 +0.0003 iter: 12 22:10:24 -6.24 -4.03 -539.698859 2 1 +0.0003 Converged after 12 iterations. Dipole moment: (-54.105690, -47.592430, -0.100371) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000317) 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, 0.000005) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000002) 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, -0.000001) 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, 0.000002) 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, 0.000015) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000009) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000004) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, -0.000006) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000015) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000039) 52 Ru ( 0.000000, 0.000000, 0.000005) 53 Ru ( 0.000000, 0.000000, 0.000031) 54 Ru ( 0.000000, 0.000000, -0.000030) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000030) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000032) 60 Ru ( 0.000000, 0.000000, 0.000006) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000053) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000010) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000033) 68 Ru ( 0.000000, 0.000000, 0.000009) 69 Ru ( 0.000000, 0.000000, 0.000029) 70 O ( 0.000000, 0.000000, 0.000012) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000014) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000241) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.408828 Potential: -575.467213 External: +0.000000 XC: -398.293003 Entropy (-ST): -0.455946 Local: +24.880502 -------------------------- Free energy: -539.926832 Extrapolated: -539.698859 Dipole-layer corrected work functions: 5.704323, 6.008839 eV Spin contamination: 0.000245 electrons Fermi level: -5.85658 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92513 0.26585 -5.92511 0.26583 0 347 -5.91629 0.25583 -5.91630 0.25584 0 348 -5.89190 0.22320 -5.89184 0.22311 0 349 -5.80081 0.08229 -5.80081 0.08229 1 346 -5.92272 0.26322 -5.92274 0.26323 1 347 -5.87740 0.20088 -5.87737 0.20082 1 348 -5.85724 0.16777 -5.85724 0.16776 1 349 -5.82683 0.11850 -5.82681 0.11847 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00150 0.00385 -0.36001 1 O -0.00016 -0.00712 0.52892 2 O -0.45842 0.00616 -0.67662 3 O 0.45930 0.00451 -0.67759 4 O -0.00529 -0.04354 0.03117 5 O -0.02386 0.10594 0.37891 6 O -0.01419 0.00799 -0.01907 7 O 0.01235 0.00815 -0.03079 8 O 0.00807 -0.00224 0.02396 9 O -0.00351 0.04146 0.00272 10 O 0.00483 -0.02009 -0.01050 11 O 0.00968 0.01270 -0.01334 12 O 0.00058 -0.09771 0.02471 13 O -0.07144 -0.08915 0.00140 14 O -0.00339 0.00879 -0.30496 15 O 0.00217 -0.01098 0.51911 16 O -0.46468 -0.00334 -0.68423 17 O 0.46362 -0.00538 -0.68190 18 O -0.00539 0.00364 0.00041 19 O -0.00689 -0.00596 0.05872 20 O -0.00451 -0.01098 -0.03885 21 O 0.00381 -0.00671 -0.04691 22 O -0.00808 -0.09630 0.03308 23 O 0.01215 -0.01955 -0.03068 24 O 0.03718 0.01378 0.00339 25 O 0.03723 0.01548 -0.00632 26 O -0.01103 0.10168 0.02122 27 O -0.08536 0.09940 0.00082 28 O -0.02487 -0.06369 0.01060 29 O -0.00284 -0.03022 -0.35640 30 O -0.00401 0.01915 0.51878 31 O -0.45181 -0.00395 -0.69152 32 O 0.45211 -0.00195 -0.69129 33 O 0.00611 0.03784 0.02639 34 O -0.01243 -0.18058 0.39306 35 O -0.01295 -0.00424 -0.03564 36 O 0.01271 -0.01318 -0.03759 37 O 0.00169 0.00946 -0.10349 38 O -0.01437 -0.01374 0.05171 39 O -0.00391 -0.00390 0.00774 40 O 0.01853 -0.01429 -0.00530 41 O -0.00882 0.02384 -0.01022 42 O 0.04518 0.05982 0.01458 43 O -0.15470 -0.01139 0.00734 44 O 0.00376 0.00120 1.36025 45 O 0.00218 0.00356 1.36487 46 O -0.00601 -0.00193 1.35427 47 Ru 0.00091 0.00167 1.69581 48 Ru -0.00673 -0.02759 -2.31600 49 Ru 0.00376 -0.00861 0.39783 50 Ru 0.01096 -0.06512 -0.40349 51 Ru -0.00239 -0.00168 -0.00964 52 Ru 0.00355 0.00259 -0.01449 53 Ru -0.00031 -0.03307 0.00599 54 Ru -0.00194 0.00844 0.00660 55 Ru 0.00092 -0.00054 1.66898 56 Ru 0.00283 0.01609 -2.31459 57 Ru -0.01305 0.01181 0.42018 58 Ru 0.00883 0.11404 -0.32856 59 Ru -0.01235 0.01360 -0.01594 60 Ru -0.00003 -0.00683 -0.01501 61 Ru 0.02357 -0.00855 0.01589 62 Ru 0.00826 -0.00519 -0.00810 63 Ru -0.00107 0.00348 1.70541 64 Ru 0.00216 0.01439 -2.28787 65 Ru 0.00307 -0.03866 0.43108 66 Ru 0.01370 -0.01368 -0.39631 67 Ru -0.00816 -0.00145 0.01597 68 Ru 0.00140 -0.00739 0.00203 69 Ru 0.00060 0.02303 -0.00243 70 O 0.00740 -0.03498 0.01409 71 O 0.00678 0.00650 -0.00827 72 O -0.02227 0.03584 0.00484 73 O 0.02135 0.09898 0.01966 74 Ni 0.02638 0.00724 0.02187 75 O -0.07322 0.03879 0.09404 76 H 0.00253 0.02111 0.01340 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O Ou O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195275 -0.010392 20.185226 ( 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 0.019468 0.026256 23.308486 ( 0.0000, 0.0000, 0.0000) 9 O 3.190941 0.011210 22.685663 ( 0.0000, 0.0000, 0.0000) 10 O 1.241181 1.556255 21.390965 ( 0.0000, 0.0000, 0.0000) 11 O 5.150912 1.560856 21.402046 ( 0.0000, 0.0000, 0.0000) 12 O -0.010378 0.033361 25.816442 ( 0.0000, 0.0000, 0.0000) 13 O 4.416340 1.515325 24.656879 ( 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 3.191812 3.106489 20.179024 ( 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 0.021624 3.052940 23.365069 ( 0.0000, 0.0000, 0.0000) 23 O 3.182921 3.081771 22.736804 ( 0.0000, 0.0000, 0.0000) 24 O 1.244281 4.655855 21.412427 ( 0.0000, 0.0000, 0.0000) 25 O 5.153433 4.654836 21.411978 ( 0.0000, 0.0000, 0.0000) 26 O 0.022035 3.108360 25.721391 ( 0.0000, 0.0000, 0.0000) 27 O 4.417017 4.672499 24.621958 ( 0.0000, 0.0000, 0.0000) 28 O 1.972581 4.681399 24.692673 ( 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 3.198622 6.215171 20.182280 ( 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 0.012318 6.145869 23.345587 ( 0.0000, 0.0000, 0.0000) 38 O 3.175336 6.192035 22.732570 ( 0.0000, 0.0000, 0.0000) 39 O 1.250073 7.756871 21.410733 ( 0.0000, 0.0000, 0.0000) 40 O 5.143066 7.757384 21.410266 ( 0.0000, 0.0000, 0.0000) 41 O -0.204392 6.281398 25.908400 ( 0.0000, 0.0000, 0.0000) 42 O 4.447093 7.828022 24.513265 ( 0.0000, 0.0000, 0.0000) 43 O 1.950679 7.788876 24.591386 ( 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 0.000944 -0.014523 21.417562 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189267 1.551527 21.465382 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.225459 0.003934 24.885474 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017023 1.481822 24.656566 ( 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 -0.002144 3.104301 21.396562 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189399 4.651430 21.465922 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.184119 3.126887 24.840346 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.026829 4.647106 24.619690 ( 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 -0.001106 6.222147 21.444514 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192885 7.766165 21.443754 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.214659 6.258060 24.818452 ( 0.0000, 0.0000, 0.0000) 70 O 3.342232 6.242499 26.516418 ( 0.0000, 0.0000, 0.0000) 71 O 3.200243 3.079734 26.546016 ( 0.0000, 0.0000, 0.0000) 72 O 3.229469 -0.047166 26.580829 ( 0.0000, 0.0000, 0.0000) 73 O 1.991287 1.541758 24.674239 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.012015 7.832215 24.606912 ( 0.0000, 0.0000, 1.1000) 75 O 0.480937 6.225700 27.179828 ( 0.0000, 0.0000, 0.0000) 76 H -0.205233 6.571560 27.740919 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:12:54 -1.46 +inf -542.566210 4 1 +0.0006 iter: 2 22:13:50 -1.56 -1.81 -590.088066 36 1 +0.0010 iter: 3 22:14:47 -1.88 -1.31 -540.682360 36 1 +0.0002 iter: 4 22:15:44 -2.51 -2.13 -539.895248 3 1 +0.0003 iter: 5 22:16:40 -2.74 -2.42 -539.697420 3 1 +0.0004 iter: 6 22:17:37 -3.74 -2.59 -539.668918 3 1 +0.0004 iter: 7 22:18:33 -3.61 -2.72 -539.652109 3 1 +0.0005 iter: 8 22:19:30 -4.34 -2.68 -539.629610 3 1 +0.0005 iter: 9 22:20:26 -4.06 -2.92 -539.628628 3 1 +0.0005 iter: 10 22:21:23 -3.80 -2.80 -539.617019 3 1 +0.0005 iter: 11 22:22:19 -4.27 -2.96 -539.609099 3 1 +0.0006 iter: 12 22:23:16 -4.43 -3.12 -539.610067 3 1 +0.0005 iter: 13 22:24:12 -4.41 -3.07 -539.605184 3 1 +0.0005 iter: 14 22:25:09 -4.36 -3.23 -539.606722 3 1 +0.0006 iter: 15 22:26:05 -4.45 -3.18 -539.603761 3 1 +0.0007 iter: 16 22:27:02 -4.42 -3.33 -539.604940 3 1 +0.0006 iter: 17 22:27:58 -4.65 -3.34 -539.603976 3 1 +0.0007 iter: 18 22:28:55 -4.71 -3.47 -539.605035 2 1 +0.0003 iter: 19 22:29:51 -5.03 -3.38 -539.603857 2 1 +0.0004 iter: 20 22:30:48 -5.32 -3.49 -539.604478 2 1 +0.0005 iter: 21 22:31:44 -5.46 -3.44 -539.603809 2 1 +0.0005 iter: 22 22:32:41 -5.59 -3.52 -539.604126 2 1 +0.0006 iter: 23 22:33:37 -5.76 -3.48 -539.603423 2 1 +0.0004 iter: 24 22:34:34 -5.99 -3.57 -539.603661 2 1 +0.0003 iter: 25 22:35:30 -5.93 -3.54 -539.603161 2 1 +0.0002 iter: 26 22:36:27 -5.83 -3.62 -539.603194 2 1 +0.0002 iter: 27 22:37:23 -5.80 -3.62 -539.602676 2 1 +0.0002 iter: 28 22:38:20 -5.81 -3.65 -539.602831 2 1 +0.0002 iter: 29 22:39:17 -5.69 -3.71 -539.602331 3 1 +0.0002 iter: 30 22:40:13 -5.45 -3.75 -539.602268 3 1 +0.0002 iter: 31 22:41:10 -5.45 -3.88 -539.601963 3 1 +0.0003 iter: 32 22:42:06 -5.59 -3.73 -539.602134 2 1 +0.0003 iter: 33 22:43:03 -5.88 -3.94 -539.601876 2 1 +0.0003 iter: 34 22:43:59 -5.63 -3.82 -539.601866 2 1 +0.0002 iter: 35 22:44:56 -5.84 -3.86 -539.601762 2 1 +0.0001 iter: 36 22:45:52 -6.21 -3.78 -539.601997 2 1 +0.0002 iter: 37 22:46:49 -6.52 -3.90 -539.601816 2 1 +0.0001 iter: 38 22:47:46 -6.45 -3.85 -539.601825 2 1 +0.0001 iter: 39 22:48:43 -6.54 -3.87 -539.601762 2 1 -0.0001 iter: 40 22:49:39 -6.93 -3.84 -539.601853 2 1 -0.0001 iter: 41 22:50:36 -7.14 -3.90 -539.601742 2 1 -0.0001 iter: 42 22:51:32 -6.86 -3.85 -539.601762 2 1 -0.0002 iter: 43 22:52:29 -6.79 -3.88 -539.601722 2 1 -0.0002 iter: 44 22:53:25 -6.85 -3.88 -539.601904 2 1 -0.0002 iter: 45 22:54:22 -7.05 -3.93 -539.601715 2 1 -0.0002 iter: 46 22:55:18 -6.84 -3.93 -539.601795 2 1 -0.0001 iter: 47 22:56:15 -6.41 -4.01 -539.601787 2 1 -0.0001 Converged after 47 iterations. Dipole moment: (-55.761791, -48.955887, -0.118259) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000116) 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, -0.000002) 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, 0.000003) 9 O ( 0.000000, 0.000000, 0.000004) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000006) 13 O ( 0.000000, 0.000000, 0.000001) 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, -0.000003) 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, -0.000014) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000007) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000007) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000025) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000022) 54 Ru ( 0.000000, 0.000000, -0.000012) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, -0.000013) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000011) 61 Ru ( 0.000000, 0.000000, -0.000014) 62 Ru ( 0.000000, 0.000000, -0.000037) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000009) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000007) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 Ru ( 0.000000, 0.000000, -0.000036) 70 O ( 0.000000, 0.000000, -0.000029) 71 O ( 0.000000, 0.000000, -0.000009) 72 O ( 0.000000, 0.000000, -0.000017) 73 O ( 0.000000, 0.000000, 0.000001) 74 Ni ( 0.000000, 0.000000, 0.000151) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +406.310584 Potential: -572.729564 External: +0.000000 XC: -397.822329 Entropy (-ST): -0.454173 Local: +24.866609 -------------------------- Free energy: -539.828873 Extrapolated: -539.601787 Dipole-layer corrected work functions: 5.704783, 6.063570 eV Spin contamination: 0.000261 electrons Fermi level: -5.88418 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.95690 0.27023 -5.95691 0.27024 0 347 -5.94313 0.25493 -5.94314 0.25494 0 348 -5.91739 0.22008 -5.91738 0.22006 0 349 -5.82868 0.08263 -5.82869 0.08263 1 346 -5.95060 0.26353 -5.95061 0.26354 1 347 -5.90509 0.20103 -5.90511 0.20105 1 348 -5.88340 0.16537 -5.88341 0.16538 1 349 -5.85313 0.11653 -5.85314 0.11655 No gap Forces in eV/Ang: 0 O -0.00196 0.01035 -0.36188 1 O 0.00115 -0.00879 0.52934 2 O -0.45738 0.00599 -0.68038 3 O 0.45961 0.00371 -0.67972 4 O 0.01775 0.08496 -0.09182 5 O -0.01355 0.10536 0.39032 6 O -0.01463 0.00476 -0.01233 7 O 0.01115 0.00354 -0.02844 8 O 0.02199 0.00291 -0.00193 9 O -0.02461 -0.09613 -0.03847 10 O 0.05466 0.01324 0.01593 11 O -0.07077 -0.01665 0.02343 12 O 0.02506 0.22660 -0.16740 13 O 0.37547 0.27413 -0.09425 14 O -0.00311 0.00589 -0.30592 15 O 0.00034 -0.01217 0.53362 16 O -0.46310 -0.00403 -0.68827 17 O 0.46348 -0.00417 -0.68555 18 O 0.00790 0.01249 -0.04118 19 O -0.00178 -0.00907 0.05174 20 O -0.00372 -0.00925 -0.03773 21 O 0.00201 -0.00452 -0.04454 22 O -0.03177 0.12531 -0.00783 23 O 0.02144 0.08998 0.10370 24 O -0.09102 -0.06449 0.00442 25 O -0.12234 -0.05766 0.05152 26 O -0.14391 -0.22052 -0.14140 27 O 0.26884 -0.19746 -0.09991 28 O 0.02838 0.14937 -0.02012 29 O -0.00251 -0.03164 -0.35769 30 O -0.00571 0.02345 0.51733 31 O -0.45126 -0.00384 -0.69571 32 O 0.45066 -0.00174 -0.69446 33 O -0.02703 -0.07691 -0.05259 34 O -0.00758 -0.16709 0.42185 35 O -0.00871 -0.00464 -0.03993 36 O 0.00733 -0.01210 -0.04530 37 O -0.00421 -0.06134 0.34935 38 O 0.10991 0.03429 -0.08762 39 O 0.08250 0.05434 0.01681 40 O -0.12117 0.05207 0.05326 41 O 0.12075 -0.16057 0.06603 42 O -0.20549 -0.12045 0.14835 43 O 0.56761 0.01123 0.05632 44 O 0.00336 -0.00350 1.34901 45 O -0.00131 0.00392 1.35062 46 O -0.00414 0.00091 1.34352 47 Ru -0.00002 0.00043 1.70464 48 Ru -0.00525 -0.01813 -2.31550 49 Ru -0.00383 -0.02763 0.42857 50 Ru 0.01096 -0.07424 -0.40357 51 Ru -0.06651 -0.03746 -0.10934 52 Ru 0.05332 -0.09358 -0.19280 53 Ru -0.29933 -0.53162 0.19439 54 Ru -0.10408 0.17927 0.41793 55 Ru 0.00132 0.00032 1.67823 56 Ru 0.00280 0.00648 -2.31727 57 Ru -0.00799 0.01303 0.43288 58 Ru 0.00818 0.14104 -0.32432 59 Ru 0.00445 0.15188 0.01546 60 Ru 0.16758 0.11257 -0.05521 61 Ru 0.35773 0.12205 0.23347 62 Ru -0.39899 -0.00024 -0.05189 63 Ru -0.00078 0.00366 1.71247 64 Ru 0.00063 0.01503 -2.28336 65 Ru 0.01409 -0.02069 0.44016 66 Ru 0.01332 -0.03553 -0.38381 67 Ru -0.00308 -0.11118 -0.20258 68 Ru 0.03637 -0.00159 0.16795 69 Ru -0.19860 0.38568 -0.00171 70 O -0.01826 0.08961 -0.01522 71 O 0.06852 -0.02846 -0.10817 72 O -0.03782 -0.06417 -0.16280 73 O -0.22678 -0.18171 -0.09464 74 Ni -0.03804 -0.09027 0.04101 75 O 0.96002 -0.48911 -1.13743 76 H -1.11101 0.60097 0.94950 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197179 -0.004236 20.179974 ( 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 0.018954 0.026942 23.308978 ( 0.0000, 0.0000, 0.0000) 9 O 3.189175 0.004312 22.682070 ( 0.0000, 0.0000, 0.0000) 10 O 1.242426 1.559969 21.391843 ( 0.0000, 0.0000, 0.0000) 11 O 5.147582 1.560483 21.403656 ( 0.0000, 0.0000, 0.0000) 12 O -0.004446 0.050157 25.811577 ( 0.0000, 0.0000, 0.0000) 13 O 4.428157 1.527474 24.653884 ( 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 3.193571 3.107381 20.174895 ( 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 0.015440 3.063713 23.360441 ( 0.0000, 0.0000, 0.0000) 23 O 3.187501 3.085820 22.738839 ( 0.0000, 0.0000, 0.0000) 24 O 1.241397 4.653599 21.409923 ( 0.0000, 0.0000, 0.0000) 25 O 5.148324 4.651845 21.415444 ( 0.0000, 0.0000, 0.0000) 26 O 0.013328 3.093014 25.710638 ( 0.0000, 0.0000, 0.0000) 27 O 4.428988 4.661749 24.612418 ( 0.0000, 0.0000, 0.0000) 28 O 1.975449 4.695574 24.685835 ( 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 3.197289 6.209166 20.178502 ( 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 0.007903 6.146672 23.357697 ( 0.0000, 0.0000, 0.0000) 38 O 3.184234 6.194581 22.723999 ( 0.0000, 0.0000, 0.0000) 39 O 1.252693 7.757940 21.410836 ( 0.0000, 0.0000, 0.0000) 40 O 5.139287 7.759233 21.412725 ( 0.0000, 0.0000, 0.0000) 41 O -0.196998 6.277417 25.891618 ( 0.0000, 0.0000, 0.0000) 42 O 4.436158 7.819104 24.513257 ( 0.0000, 0.0000, 0.0000) 43 O 1.969459 7.790633 24.588463 ( 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 -0.001513 -0.014149 21.414758 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191050 1.549602 21.455896 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214123 -0.008615 24.885546 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013686 1.489037 24.667074 ( 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 -0.003147 3.108199 21.397947 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195176 4.654116 21.461355 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208167 3.131200 24.839041 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015725 4.644823 24.609055 ( 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 -0.001507 6.218850 21.436548 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195986 7.767195 21.449972 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209009 6.272460 24.816042 ( 0.0000, 0.0000, 0.0000) 70 O 3.334812 6.263169 26.514105 ( 0.0000, 0.0000, 0.0000) 71 O 3.206911 3.075411 26.541230 ( 0.0000, 0.0000, 0.0000) 72 O 3.231224 -0.065150 26.576851 ( 0.0000, 0.0000, 0.0000) 73 O 1.988471 1.526318 24.666727 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009366 7.826287 24.600375 ( 0.0000, 0.0000, 1.1000) 75 O 0.491727 6.238994 27.148901 ( 0.0000, 0.0000, 0.0000) 76 H -0.208022 6.590145 27.738562 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:58:44 -1.60 +inf -539.872169 3 1 -0.0001 iter: 2 22:59:41 -2.41 -2.52 -540.844366 3 1 +0.0001 iter: 3 23:00:37 -3.03 -2.03 -539.780682 3 1 -0.0001 iter: 4 23:01:34 -3.56 -2.66 -539.738793 3 1 -0.0001 iter: 5 23:02:30 -3.90 -2.87 -539.733369 2 1 -0.0001 iter: 6 23:03:27 -4.05 -2.85 -539.724671 3 1 -0.0001 iter: 7 23:04:23 -4.05 -2.86 -539.716611 3 1 -0.0001 iter: 8 23:05:20 -4.25 -2.98 -539.709675 3 1 -0.0001 iter: 9 23:06:16 -4.36 -3.10 -539.707652 3 1 -0.0001 iter: 10 23:07:13 -4.50 -3.12 -539.704471 3 1 -0.0001 iter: 11 23:08:09 -4.73 -3.21 -539.706771 3 1 -0.0000 iter: 12 23:09:06 -4.59 -3.09 -539.701593 3 1 +0.0000 iter: 13 23:10:02 -4.45 -3.23 -539.700101 3 1 +0.0001 iter: 14 23:10:59 -4.25 -3.37 -539.700452 3 1 +0.0001 iter: 15 23:11:55 -4.56 -3.27 -539.700761 3 1 +0.0001 iter: 16 23:12:52 -4.88 -3.40 -539.699879 2 1 +0.0001 iter: 17 23:13:48 -4.87 -3.37 -539.699732 2 1 +0.0001 iter: 18 23:14:45 -5.09 -3.43 -539.699762 2 1 +0.0001 iter: 19 23:15:41 -5.25 -3.39 -539.700267 2 1 +0.0001 iter: 20 23:16:38 -5.76 -3.50 -539.699549 2 1 +0.0002 iter: 21 23:17:34 -5.68 -3.51 -539.699470 2 1 +0.0001 iter: 22 23:18:31 -5.58 -3.60 -539.699230 2 1 +0.0001 iter: 23 23:19:27 -5.76 -3.61 -539.699895 2 1 -0.0000 iter: 24 23:20:24 -6.02 -3.51 -539.698850 2 1 -0.0001 iter: 25 23:21:20 -6.09 -3.57 -539.698708 2 1 -0.0000 iter: 26 23:22:17 -5.58 -3.69 -539.698464 3 1 +0.0001 iter: 27 23:23:13 -5.23 -3.79 -539.699013 3 1 -0.0000 iter: 28 23:24:10 -5.73 -3.65 -539.698233 2 1 +0.0001 iter: 29 23:25:06 -5.48 -3.62 -539.698367 3 1 +0.0000 iter: 30 23:26:03 -5.11 -3.84 -539.698399 3 1 +0.0002 iter: 31 23:27:00 -5.34 -3.83 -539.698465 2 1 +0.0002 iter: 32 23:27:56 -5.76 -3.80 -539.700705 2 1 +0.0002 iter: 33 23:28:53 -5.51 -3.25 -539.698122 2 1 +0.0003 iter: 34 23:29:49 -6.14 -4.01 -539.698101 2 1 +0.0003 Converged after 34 iterations. Dipole moment: (-54.294448, -47.696869, -0.099529) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000232) 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, -0.000002) 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, 0.000006) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000007) 13 O ( 0.000000, 0.000000, 0.000000) 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, -0.000002) 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, 0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000005) 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, -0.000002) 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, 0.000007) 38 O ( 0.000000, 0.000000, 0.000005) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000006) 42 O ( 0.000000, 0.000000, 0.000004) 43 O ( 0.000000, 0.000000, 0.000006) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000019) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000040) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000009) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, 0.000011) 57 Ru ( 0.000000, 0.000000, -0.000005) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000017) 60 Ru ( 0.000000, 0.000000, 0.000007) 61 Ru ( 0.000000, 0.000000, -0.000020) 62 Ru ( 0.000000, 0.000000, 0.000018) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000018) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 Ru ( 0.000000, 0.000000, -0.000019) 70 O ( 0.000000, 0.000000, -0.000019) 71 O ( 0.000000, 0.000000, -0.000012) 72 O ( 0.000000, 0.000000, -0.000004) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000226) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.641099 Potential: -574.795730 External: +0.000000 XC: -398.206033 Entropy (-ST): -0.455652 Local: +24.890389 -------------------------- Free energy: -539.925927 Extrapolated: -539.698101 Dipole-layer corrected work functions: 5.703348, 6.005311 eV Spin contamination: 0.000230 electrons Fermi level: -5.85433 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92340 0.26640 -5.92339 0.26639 0 347 -5.91430 0.25614 -5.91429 0.25613 0 348 -5.88943 0.22288 -5.88940 0.22283 0 349 -5.79843 0.08212 -5.79843 0.08212 1 346 -5.92090 0.26369 -5.92089 0.26368 1 347 -5.87505 0.20072 -5.87504 0.20069 1 348 -5.85494 0.16768 -5.85494 0.16768 1 349 -5.82436 0.11816 -5.82435 0.11815 Gap: 0.031 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00134 0.00468 -0.35903 1 O -0.00006 -0.00771 0.52870 2 O -0.45697 0.00601 -0.67618 3 O 0.45805 0.00454 -0.67704 4 O -0.00045 -0.00922 0.01065 5 O -0.02298 0.10561 0.37551 6 O -0.01376 0.00666 -0.01325 7 O 0.01121 0.00686 -0.02586 8 O 0.01569 0.00118 0.01198 9 O -0.01290 -0.00633 -0.00317 10 O 0.01271 -0.01069 -0.01503 11 O -0.00947 0.00753 -0.01372 12 O 0.01385 -0.01214 0.00415 13 O 0.02632 0.00002 0.01843 14 O -0.00308 0.00932 -0.30298 15 O 0.00207 -0.01105 0.52130 16 O -0.46306 -0.00325 -0.68412 17 O 0.46226 -0.00533 -0.68173 18 O -0.00117 0.00245 -0.01234 19 O -0.00478 -0.00334 0.05006 20 O -0.00343 -0.01092 -0.03540 21 O 0.00204 -0.00627 -0.04322 22 O -0.04365 -0.03476 0.02436 23 O 0.03392 0.00625 -0.00094 24 O 0.00738 -0.00208 -0.00219 25 O 0.00171 0.00079 0.01046 26 O -0.05718 0.01047 -0.02606 27 O 0.00610 0.01633 -0.03872 28 O -0.02206 0.00391 -0.00028 29 O -0.00256 -0.03083 -0.35755 30 O -0.00428 0.01987 0.51879 31 O -0.45014 -0.00404 -0.69168 32 O 0.45028 -0.00203 -0.69141 33 O 0.00331 0.00888 0.00760 34 O -0.01072 -0.18027 0.40118 35 O -0.00812 -0.00325 -0.03828 36 O 0.00706 -0.01277 -0.04029 37 O -0.00725 -0.00542 -0.00753 38 O 0.00749 0.00669 0.03617 39 O 0.00620 0.00726 0.00771 40 O -0.00797 -0.00091 0.00431 41 O 0.06153 0.00013 -0.00467 42 O -0.03560 0.00664 0.00257 43 O 0.00287 -0.00671 0.00737 44 O 0.00395 0.00075 1.35705 45 O 0.00125 0.00354 1.36187 46 O -0.00573 -0.00164 1.35174 47 Ru 0.00081 0.00154 1.70255 48 Ru -0.00652 -0.02567 -2.31084 49 Ru 0.00334 -0.00553 0.40471 50 Ru 0.01126 -0.06572 -0.40912 51 Ru -0.01043 -0.00871 -0.01451 52 Ru 0.01649 -0.01722 -0.05555 53 Ru -0.09523 -0.12643 -0.00145 54 Ru -0.03319 0.04942 0.10746 55 Ru 0.00086 -0.00036 1.67552 56 Ru 0.00285 0.01439 -2.30966 57 Ru -0.01235 0.01188 0.42499 58 Ru 0.00947 0.11464 -0.33099 59 Ru -0.00854 0.03557 0.00401 60 Ru 0.04392 0.01324 -0.01534 61 Ru 0.12813 0.00808 0.01611 62 Ru -0.07589 0.00264 -0.06285 63 Ru -0.00105 0.00345 1.71194 64 Ru 0.00194 0.01438 -2.28231 65 Ru 0.00409 -0.04190 0.43397 66 Ru 0.01404 -0.01484 -0.40145 67 Ru -0.00368 -0.02112 -0.03181 68 Ru 0.01032 0.00142 0.07505 69 Ru -0.06873 0.12867 -0.00560 70 O -0.02953 0.02679 -0.01790 71 O 0.02646 -0.00568 -0.02087 72 O -0.03251 -0.01066 -0.01648 73 O -0.01711 0.01907 0.02158 74 Ni 0.02157 -0.01404 0.00901 75 O 0.01148 -0.00074 -0.10331 76 H -0.06602 0.05837 0.07435 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197525 -0.003338 20.179280 ( 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 0.018964 0.026818 23.309138 ( 0.0000, 0.0000, 0.0000) 9 O 3.188845 0.003258 22.681482 ( 0.0000, 0.0000, 0.0000) 10 O 1.242592 1.560585 21.391837 ( 0.0000, 0.0000, 0.0000) 11 O 5.147031 1.560522 21.403824 ( 0.0000, 0.0000, 0.0000) 12 O -0.003074 0.052564 25.810779 ( 0.0000, 0.0000, 0.0000) 13 O 4.430098 1.529317 24.653708 ( 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 3.193873 3.107461 20.174086 ( 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 0.013912 3.065429 23.359726 ( 0.0000, 0.0000, 0.0000) 23 O 3.188570 3.086531 22.739025 ( 0.0000, 0.0000, 0.0000) 24 O 1.240898 4.653191 21.409272 ( 0.0000, 0.0000, 0.0000) 25 O 5.147540 4.651383 21.415959 ( 0.0000, 0.0000, 0.0000) 26 O 0.011980 3.090515 25.708962 ( 0.0000, 0.0000, 0.0000) 27 O 4.431141 4.660140 24.610658 ( 0.0000, 0.0000, 0.0000) 28 O 1.975630 4.697924 24.684595 ( 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 3.197140 6.208348 20.177856 ( 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 0.007093 6.146625 23.359215 ( 0.0000, 0.0000, 0.0000) 38 O 3.185310 6.194999 22.722468 ( 0.0000, 0.0000, 0.0000) 39 O 1.253063 7.758145 21.410667 ( 0.0000, 0.0000, 0.0000) 40 O 5.138672 7.759435 21.413044 ( 0.0000, 0.0000, 0.0000) 41 O -0.195136 6.277847 25.889441 ( 0.0000, 0.0000, 0.0000) 42 O 4.434073 7.817657 24.512302 ( 0.0000, 0.0000, 0.0000) 43 O 1.972498 7.790940 24.587290 ( 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 -0.001902 -0.014124 21.414171 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191419 1.549278 21.453973 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211803 -0.010984 24.885011 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012936 1.490866 24.669155 ( 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 -0.003398 3.108958 21.398182 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196268 4.654459 21.460471 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212947 3.131768 24.838626 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013766 4.644109 24.606879 ( 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 -0.001561 6.218205 21.435126 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196502 7.767484 21.451433 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.207754 6.275424 24.815316 ( 0.0000, 0.0000, 0.0000) 70 O 3.333460 6.267125 26.513916 ( 0.0000, 0.0000, 0.0000) 71 O 3.208158 3.074654 26.540603 ( 0.0000, 0.0000, 0.0000) 72 O 3.231454 -0.068590 26.576324 ( 0.0000, 0.0000, 0.0000) 73 O 1.988306 1.524009 24.665662 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009219 7.825331 24.599060 ( 0.0000, 0.0000, 1.1000) 75 O 0.491824 6.243328 27.143132 ( 0.0000, 0.0000, 0.0000) 76 H -0.207800 6.594378 27.737160 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:32:18 -2.83 +inf -542.547469 3 1 +0.0005 iter: 2 23:33:15 -1.69 -1.82 -592.133014 36 1 +0.0009 iter: 3 23:34:12 -1.98 -1.30 -540.993746 34 1 +0.0002 iter: 4 23:35:08 -2.54 -2.12 -539.994772 3 1 +0.0003 iter: 5 23:36:05 -2.68 -2.44 -539.809760 3 1 +0.0004 iter: 6 23:37:01 -3.79 -2.58 -539.716879 3 1 +0.0005 iter: 7 23:37:58 -4.16 -3.10 -539.702517 3 1 +0.0005 iter: 8 23:38:55 -4.58 -3.45 -539.701426 2 1 +0.0007 iter: 9 23:39:51 -5.02 -3.46 -539.701382 3 1 +0.0005 iter: 10 23:40:48 -5.34 -3.53 -539.700235 2 1 +0.0005 iter: 11 23:41:44 -5.56 -3.56 -539.700525 2 1 +0.0006 iter: 12 23:42:41 -5.68 -3.59 -539.699808 2 1 +0.0004 iter: 13 23:43:37 -5.87 -3.69 -539.699716 2 1 +0.0002 iter: 14 23:44:34 -5.81 -3.71 -539.699098 2 1 +0.0000 iter: 15 23:45:30 -6.12 -3.88 -539.699442 2 1 +0.0000 iter: 16 23:46:27 -6.15 -3.80 -539.699085 2 1 +0.0000 iter: 17 23:47:24 -5.95 -3.99 -539.699053 2 1 +0.0001 iter: 18 23:48:20 -6.08 -4.04 -539.698793 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-54.083114, -47.363718, -0.098093) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000030) 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, -0.000002) 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, 0.000005) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000008) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000003) 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, 0.000003) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000014) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, 0.000006) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000004) 43 O ( 0.000000, 0.000000, 0.000007) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000004) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000012) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000039) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, -0.000011) 54 Ru ( 0.000000, 0.000000, -0.000058) 55 Ru ( 0.000000, 0.000000, 0.000007) 56 Ru ( 0.000000, 0.000000, -0.000015) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000018) 60 Ru ( 0.000000, 0.000000, 0.000011) 61 Ru ( 0.000000, 0.000000, -0.000018) 62 Ru ( 0.000000, 0.000000, -0.000033) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000007) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000014) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 Ru ( 0.000000, 0.000000, -0.000022) 70 O ( 0.000000, 0.000000, -0.000022) 71 O ( 0.000000, 0.000000, -0.000013) 72 O ( 0.000000, 0.000000, -0.000011) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000253) 75 O ( 0.000000, 0.000000, -0.000003) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.057659 Potential: -575.124368 External: +0.000000 XC: -398.270351 Entropy (-ST): -0.456677 Local: +24.866606 -------------------------- Free energy: -539.927131 Extrapolated: -539.698793 Dipole-layer corrected work functions: 5.704416, 6.002021 eV Spin contamination: 0.000395 electrons Fermi level: -5.85322 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92286 0.26701 -5.92286 0.26701 0 347 -5.91177 0.25444 -5.91177 0.25445 0 348 -5.89060 0.22622 -5.89057 0.22618 0 349 -5.79723 0.08202 -5.79724 0.08203 1 346 -5.91763 0.26129 -5.91764 0.26129 1 347 -5.87514 0.20263 -5.87514 0.20263 1 348 -5.85278 0.16594 -5.85279 0.16595 1 349 -5.82396 0.11925 -5.82397 0.11926 No gap Forces in eV/Ang: 0 O -0.00125 0.00228 -0.36051 1 O -0.00013 -0.00720 0.52445 2 O -0.46207 0.00632 -0.67072 3 O 0.46284 0.00467 -0.67148 4 O -0.00331 0.00249 -0.00122 5 O -0.02279 0.10692 0.37252 6 O -0.01161 0.00793 -0.02688 7 O 0.00980 0.00782 -0.03790 8 O -0.00555 -0.00053 -0.00247 9 O 0.00332 0.00838 -0.01296 10 O -0.00479 -0.00088 -0.00494 11 O 0.00087 0.00182 -0.00840 12 O -0.00529 -0.01904 0.01358 13 O -0.01639 -0.01195 -0.00148 14 O -0.00352 0.00935 -0.30506 15 O 0.00288 -0.01087 0.51543 16 O -0.46797 -0.00348 -0.67859 17 O 0.46696 -0.00535 -0.67607 18 O -0.00250 0.00026 -0.01086 19 O -0.00938 -0.00535 0.04656 20 O -0.00161 -0.01064 -0.04704 21 O 0.00168 -0.00738 -0.05531 22 O 0.00761 -0.01434 -0.00515 23 O -0.00501 -0.00455 -0.00416 24 O 0.00430 0.00857 0.00192 25 O 0.00299 0.00520 -0.00810 26 O 0.00643 0.02099 0.00372 27 O -0.00905 0.00710 0.01305 28 O 0.01482 0.00848 0.00489 29 O -0.00296 -0.02851 -0.35775 30 O -0.00363 0.01863 0.51360 31 O -0.45598 -0.00408 -0.68599 32 O 0.45618 -0.00198 -0.68562 33 O 0.00059 -0.00384 -0.00182 34 O -0.01568 -0.17941 0.39946 35 O -0.01391 -0.00471 -0.03853 36 O 0.01426 -0.01250 -0.04014 37 O -0.00047 0.01835 -0.01581 38 O 0.00242 -0.00479 0.00751 39 O -0.00840 -0.00580 0.00141 40 O 0.00265 0.00060 -0.00868 41 O -0.05440 0.00135 -0.05081 42 O 0.03605 0.01252 0.00316 43 O -0.03854 -0.00007 -0.00510 44 O 0.00372 0.00085 1.35030 45 O 0.00253 0.00368 1.35577 46 O -0.00633 -0.00164 1.34465 47 Ru 0.00071 0.00172 1.70864 48 Ru -0.00687 -0.02718 -2.33054 49 Ru 0.00330 -0.01520 0.39150 50 Ru 0.01124 -0.06366 -0.41386 51 Ru 0.00750 0.00371 0.01382 52 Ru -0.01203 0.00493 0.03079 53 Ru 0.03991 0.07779 -0.02954 54 Ru 0.02737 -0.04263 -0.06151 55 Ru 0.00076 -0.00049 1.68106 56 Ru 0.00246 0.01535 -2.32944 57 Ru -0.01419 0.01150 0.40125 58 Ru 0.00834 0.11352 -0.34451 59 Ru 0.01171 -0.02451 -0.00745 60 Ru -0.02774 -0.00388 0.00162 61 Ru -0.09465 -0.01215 -0.00063 62 Ru 0.06103 0.00570 0.02371 63 Ru -0.00123 0.00331 1.71814 64 Ru 0.00267 0.01489 -2.30313 65 Ru 0.00322 -0.03161 0.42604 66 Ru 0.01348 -0.01536 -0.40554 67 Ru 0.00715 0.01935 0.01892 68 Ru -0.00884 -0.00707 -0.04230 69 Ru 0.02625 -0.07665 0.01372 70 O 0.01107 -0.02356 -0.01083 71 O -0.00601 0.00297 -0.00721 72 O 0.00094 0.02079 0.01241 73 O 0.02516 -0.00385 0.00412 74 Ni -0.00253 0.01123 0.00658 75 O -0.00636 0.03285 0.05046 76 H 0.00333 0.04616 -0.00701 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197333 -0.003666 20.179468 ( 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 0.018890 0.027031 23.308998 ( 0.0000, 0.0000, 0.0000) 9 O 3.188938 0.003453 22.681505 ( 0.0000, 0.0000, 0.0000) 10 O 1.242542 1.560351 21.391702 ( 0.0000, 0.0000, 0.0000) 11 O 5.147135 1.560581 21.403597 ( 0.0000, 0.0000, 0.0000) 12 O -0.003571 0.051807 25.811247 ( 0.0000, 0.0000, 0.0000) 13 O 4.429336 1.528657 24.653694 ( 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 3.193730 3.107468 20.174227 ( 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 0.014402 3.064722 23.359897 ( 0.0000, 0.0000, 0.0000) 23 O 3.188216 3.086219 22.738829 ( 0.0000, 0.0000, 0.0000) 24 O 1.241103 4.653456 21.409593 ( 0.0000, 0.0000, 0.0000) 25 O 5.147814 4.651564 21.415829 ( 0.0000, 0.0000, 0.0000) 26 O 0.012101 3.091460 25.709270 ( 0.0000, 0.0000, 0.0000) 27 O 4.430278 4.660662 24.611136 ( 0.0000, 0.0000, 0.0000) 28 O 1.975600 4.697336 24.684969 ( 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 3.197151 6.208494 20.178044 ( 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 0.007306 6.146936 23.358719 ( 0.0000, 0.0000, 0.0000) 38 O 3.185349 6.194876 22.723220 ( 0.0000, 0.0000, 0.0000) 39 O 1.252882 7.758044 21.410841 ( 0.0000, 0.0000, 0.0000) 40 O 5.138882 7.759422 21.412813 ( 0.0000, 0.0000, 0.0000) 41 O -0.196029 6.277503 25.889790 ( 0.0000, 0.0000, 0.0000) 42 O 4.435051 7.818294 24.512931 ( 0.0000, 0.0000, 0.0000) 43 O 1.971343 7.790773 24.587690 ( 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 -0.001739 -0.014075 21.414445 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191229 1.549356 21.454662 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212602 -0.009967 24.885053 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013257 1.489946 24.668322 ( 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 -0.003256 3.108619 21.398053 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195823 4.654333 21.460780 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210895 3.131519 24.838600 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014622 4.644596 24.607569 ( 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 -0.001515 6.218583 21.435667 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196298 7.767267 21.450828 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.208248 6.274251 24.815621 ( 0.0000, 0.0000, 0.0000) 70 O 3.333998 6.265880 26.513785 ( 0.0000, 0.0000, 0.0000) 71 O 3.207765 3.074834 26.540463 ( 0.0000, 0.0000, 0.0000) 72 O 3.231281 -0.067405 26.576537 ( 0.0000, 0.0000, 0.0000) 73 O 1.988323 1.524621 24.666029 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009274 7.825668 24.599629 ( 0.0000, 0.0000, 1.1000) 75 O 0.491784 6.242073 27.145142 ( 0.0000, 0.0000, 0.0000) 76 H -0.207887 6.593913 27.737625 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:50:51 -3.05 +inf -542.717087 3 1 -0.0000 iter: 2 23:51:47 -2.05 -1.92 -570.937257 4 1 -0.0000 iter: 3 23:52:44 -2.24 -1.39 -539.947402 4 1 +0.0000 iter: 4 23:53:40 -3.24 -2.50 -539.763924 3 1 +0.0000 iter: 5 23:54:37 -3.87 -2.83 -539.720599 3 1 +0.0001 iter: 6 23:55:34 -4.23 -3.08 -539.704769 3 1 +0.0001 iter: 7 23:56:30 -4.62 -3.29 -539.703186 3 1 +0.0001 iter: 8 23:57:27 -4.57 -3.37 -539.710969 2 1 +0.0001 iter: 9 23:58:23 -5.24 -3.15 -539.700632 2 1 +0.0001 iter: 10 23:59:20 -5.34 -3.60 -539.700113 3 1 +0.0001 iter: 11 00:00:17 -5.78 -3.81 -539.699840 2 1 +0.0001 iter: 12 00:01:13 -6.13 -3.84 -539.699679 2 1 +0.0001 iter: 13 00:02:10 -6.32 -3.70 -539.699864 2 1 +0.0001 iter: 14 00:03:06 -6.45 -3.91 -539.699582 2 1 +0.0001 iter: 15 00:04:03 -6.54 -4.02 -539.699531 2 1 +0.0001 Converged after 15 iterations. Dipole moment: (-54.134868, -47.498460, -0.098145) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000098) 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, 0.000003) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000011) 13 O ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000007) 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, 0.000001) 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, 0.000003) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000033) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, 0.000006) 54 Ru ( 0.000000, 0.000000, -0.000060) 55 Ru ( 0.000000, 0.000000, 0.000006) 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, 0.000025) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, -0.000006) 62 Ru ( 0.000000, 0.000000, -0.000010) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000012) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000019) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000006) 71 O ( 0.000000, 0.000000, -0.000004) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000188) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.122666 Potential: -575.198658 External: +0.000000 XC: -398.260448 Entropy (-ST): -0.455390 Local: +24.864603 -------------------------- Free energy: -539.927226 Extrapolated: -539.699531 Dipole-layer corrected work functions: 5.707995, 6.005758 eV Spin contamination: 0.000235 electrons Fermi level: -5.85688 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92623 0.26671 -5.92622 0.26670 0 347 -5.91601 0.25514 -5.91600 0.25514 0 348 -5.89306 0.22447 -5.89303 0.22443 0 349 -5.80067 0.08175 -5.80067 0.08175 1 346 -5.92219 0.26229 -5.92218 0.26229 1 347 -5.87813 0.20157 -5.87813 0.20156 1 348 -5.85717 0.16716 -5.85717 0.16715 1 349 -5.82733 0.11881 -5.82733 0.11881 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00157 0.00419 -0.35843 1 O -0.00020 -0.00715 0.52753 2 O -0.45853 0.00619 -0.68377 3 O 0.45947 0.00449 -0.68449 4 O -0.00603 -0.01984 0.00431 5 O -0.02206 0.10642 0.37904 6 O -0.01297 0.00767 -0.02075 7 O 0.01081 0.00763 -0.03231 8 O 0.00221 0.01350 0.02026 9 O -0.00345 0.01979 -0.00902 10 O 0.00307 -0.00763 -0.01030 11 O 0.00262 0.00612 -0.01416 12 O -0.00100 -0.03373 0.01552 13 O -0.03138 -0.04945 -0.00495 14 O -0.00343 0.00895 -0.30316 15 O 0.00219 -0.01081 0.51984 16 O -0.46469 -0.00340 -0.69130 17 O 0.46374 -0.00536 -0.68891 18 O -0.00572 0.00766 -0.01109 19 O -0.00640 -0.00467 0.05561 20 O -0.00273 -0.01062 -0.04121 21 O 0.00221 -0.00690 -0.04956 22 O 0.00205 -0.04220 -0.00175 23 O 0.00081 -0.01110 -0.00837 24 O 0.01874 0.00655 0.00653 25 O 0.01121 0.00615 -0.00418 26 O -0.01544 0.05223 0.00163 27 O -0.03557 0.04761 -0.01089 28 O 0.00090 -0.01776 0.00410 29 O -0.00269 -0.03008 -0.35512 30 O -0.00399 0.01889 0.51837 31 O -0.45228 -0.00401 -0.69894 32 O 0.45246 -0.00189 -0.69857 33 O 0.00110 0.01097 0.00793 34 O -0.01307 -0.17889 0.40058 35 O -0.01276 -0.00473 -0.03574 36 O 0.01249 -0.01284 -0.03762 37 O 0.00034 0.01920 -0.03011 38 O 0.00798 -0.00827 0.03049 39 O -0.00351 -0.00448 0.00721 40 O 0.00460 -0.00310 -0.00661 41 O -0.02829 0.00411 -0.06964 42 O 0.03180 0.02881 0.03130 43 O -0.06305 -0.00586 0.01253 44 O 0.00368 0.00082 1.35059 45 O 0.00198 0.00379 1.35419 46 O -0.00571 -0.00177 1.34426 47 Ru 0.00084 0.00182 1.68387 48 Ru -0.00671 -0.02698 -2.32918 49 Ru 0.00255 -0.01224 0.39884 50 Ru 0.01169 -0.06629 -0.40502 51 Ru -0.00336 -0.00232 -0.00782 52 Ru 0.00298 -0.00536 -0.01341 53 Ru -0.01286 -0.02352 0.00019 54 Ru -0.00588 0.00227 0.01636 55 Ru 0.00092 -0.00049 1.65739 56 Ru 0.00286 0.01542 -2.32804 57 Ru -0.01354 0.01228 0.41462 58 Ru 0.00880 0.11602 -0.33037 59 Ru 0.00041 0.00625 -0.00556 60 Ru 0.00859 0.00143 -0.01064 61 Ru 0.01806 0.00000 0.01752 62 Ru -0.01014 -0.01071 -0.01545 63 Ru -0.00112 0.00328 1.69354 64 Ru 0.00234 0.01458 -2.30118 65 Ru 0.00347 -0.03573 0.43094 66 Ru 0.01388 -0.01534 -0.39375 67 Ru -0.00040 -0.00263 -0.00892 68 Ru 0.00147 0.00012 0.00878 69 Ru -0.01318 0.02200 0.01114 70 O 0.00577 -0.01409 -0.00587 71 O 0.00615 0.00344 -0.01168 72 O -0.01285 0.01584 0.00385 73 O 0.01136 0.03049 0.00535 74 Ni 0.00986 0.00666 0.01027 75 O 0.03266 0.02302 0.07592 76 H -0.01298 0.04020 0.01817 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196725 -0.004355 20.179280 ( 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 0.018498 0.028427 23.308917 ( 0.0000, 0.0000, 0.0000) 9 O 3.189028 0.003291 22.681043 ( 0.0000, 0.0000, 0.0000) 10 O 1.242531 1.560060 21.391278 ( 0.0000, 0.0000, 0.0000) 11 O 5.147164 1.560844 21.402861 ( 0.0000, 0.0000, 0.0000) 12 O -0.004567 0.051484 25.812669 ( 0.0000, 0.0000, 0.0000) 13 O 4.427531 1.527073 24.653049 ( 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 3.193362 3.107767 20.174225 ( 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 0.015840 3.063487 23.359300 ( 0.0000, 0.0000, 0.0000) 23 O 3.187150 3.085482 22.738512 ( 0.0000, 0.0000, 0.0000) 24 O 1.241620 4.654153 21.410638 ( 0.0000, 0.0000, 0.0000) 25 O 5.148243 4.651716 21.415858 ( 0.0000, 0.0000, 0.0000) 26 O 0.011544 3.093069 25.708882 ( 0.0000, 0.0000, 0.0000) 27 O 4.428381 4.661573 24.611431 ( 0.0000, 0.0000, 0.0000) 28 O 1.975918 4.696713 24.685374 ( 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 3.196907 6.208465 20.178181 ( 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 0.007518 6.148432 23.358528 ( 0.0000, 0.0000, 0.0000) 38 O 3.187178 6.194719 22.724780 ( 0.0000, 0.0000, 0.0000) 39 O 1.252580 7.757688 21.411590 ( 0.0000, 0.0000, 0.0000) 40 O 5.139258 7.759532 21.412125 ( 0.0000, 0.0000, 0.0000) 41 O -0.198396 6.275563 25.889490 ( 0.0000, 0.0000, 0.0000) 42 O 4.437558 7.819723 24.515249 ( 0.0000, 0.0000, 0.0000) 43 O 1.969696 7.790431 24.588391 ( 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 -0.001495 -0.014057 21.414880 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190952 1.549857 21.455205 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213686 -0.009299 24.884776 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013827 1.488437 24.667721 ( 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 -0.003035 3.108382 21.397653 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195414 4.653803 21.460986 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207919 3.131454 24.838927 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015980 4.645152 24.608135 ( 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 -0.001583 6.219041 21.436249 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196032 7.766971 21.450225 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209160 6.273197 24.816214 ( 0.0000, 0.0000, 0.0000) 70 O 3.335303 6.264393 26.513078 ( 0.0000, 0.0000, 0.0000) 71 O 3.207046 3.074979 26.539003 ( 0.0000, 0.0000, 0.0000) 72 O 3.230964 -0.065820 26.576968 ( 0.0000, 0.0000, 0.0000) 73 O 1.988030 1.525044 24.666215 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009424 7.826230 24.600883 ( 0.0000, 0.0000, 1.1000) 75 O 0.492959 6.240147 27.149710 ( 0.0000, 0.0000, 0.0000) 76 H -0.207732 6.594521 27.738100 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:06:33 -3.40 +inf -539.936915 3 1 +0.0001 iter: 2 00:07:29 -2.93 -2.41 -544.301172 3 1 +0.0004 iter: 3 00:08:26 -3.07 -1.72 -539.711348 3 1 +0.0002 iter: 4 00:09:22 -3.75 -3.07 -539.706271 3 1 +0.0003 iter: 5 00:10:19 -4.42 -3.26 -539.702528 2 1 +0.0003 iter: 6 00:11:15 -4.92 -3.42 -539.698603 3 1 +0.0003 iter: 7 00:12:12 -5.17 -3.50 -539.699969 2 1 +0.0003 iter: 8 00:13:09 -5.73 -3.53 -539.698287 2 1 +0.0003 iter: 9 00:14:05 -5.63 -3.64 -539.698319 2 1 +0.0003 iter: 10 00:15:02 -5.70 -3.85 -539.698061 2 1 +0.0003 iter: 11 00:15:58 -6.13 -3.98 -539.697950 2 1 +0.0003 iter: 12 00:16:55 -6.27 -4.03 -539.697827 2 1 +0.0004 Converged after 12 iterations. Dipole moment: (-54.138587, -47.695559, -0.100114) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000282) 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, 0.000004) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000019) 13 O ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 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, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000000) 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, 0.000006) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000005) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000005) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000007) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000039) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, 0.000022) 54 Ru ( 0.000000, 0.000000, -0.000085) 55 Ru ( 0.000000, 0.000000, 0.000007) 56 Ru ( 0.000000, 0.000000, 0.000013) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000037) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, 0.000011) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, 0.000027) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000027) 68 Ru ( 0.000000, 0.000000, 0.000007) 69 Ru ( 0.000000, 0.000000, 0.000019) 70 O ( 0.000000, 0.000000, 0.000005) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, 0.000009) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000246) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.162383 Potential: -574.324639 External: +0.000000 XC: -398.153959 Entropy (-ST): -0.456506 Local: +24.846640 -------------------------- Free energy: -539.926080 Extrapolated: -539.697827 Dipole-layer corrected work functions: 5.706141, 6.009878 eV Spin contamination: 0.000253 electrons Fermi level: -5.85801 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92828 0.26768 -5.92827 0.26767 0 347 -5.91626 0.25408 -5.91625 0.25407 0 348 -5.89461 0.22508 -5.89456 0.22501 0 349 -5.80224 0.08228 -5.80223 0.08228 1 346 -5.92239 0.26124 -5.92237 0.26123 1 347 -5.87930 0.20162 -5.87928 0.20159 1 348 -5.85770 0.16616 -5.85770 0.16614 1 349 -5.82871 0.11918 -5.82870 0.11917 No gap Forces in eV/Ang: 0 O -0.00147 0.00500 -0.35986 1 O -0.00014 -0.00744 0.52398 2 O -0.46105 0.00639 -0.67789 3 O 0.46221 0.00460 -0.67858 4 O -0.01150 -0.02046 -0.00959 5 O -0.01993 0.10386 0.37869 6 O -0.01112 0.00739 -0.02179 7 O 0.00842 0.00727 -0.03519 8 O 0.00230 0.04803 0.00683 9 O -0.00570 -0.00282 -0.00832 10 O 0.00972 -0.00920 -0.01429 11 O -0.00338 0.00884 -0.02082 12 O -0.01116 -0.01572 0.02348 13 O -0.01018 -0.04692 -0.00524 14 O -0.00355 0.00849 -0.30542 15 O 0.00182 -0.01104 0.51946 16 O -0.46724 -0.00359 -0.68569 17 O 0.46637 -0.00526 -0.68316 18 O -0.00994 0.01116 -0.00463 19 O -0.00543 -0.00206 0.04862 20 O -0.00017 -0.01010 -0.04413 21 O -0.00042 -0.00653 -0.05310 22 O 0.00767 -0.04155 -0.01962 23 O -0.00565 -0.01353 -0.01352 24 O 0.01166 0.00710 0.01549 25 O 0.00652 -0.00086 0.00099 26 O -0.02936 0.04288 -0.01604 27 O -0.02654 0.03038 -0.01939 28 O -0.00948 -0.01620 0.00883 29 O -0.00331 -0.03053 -0.35734 30 O -0.00410 0.01942 0.51540 31 O -0.45500 -0.00415 -0.69346 32 O 0.45510 -0.00199 -0.69300 33 O -0.00353 0.00302 0.00182 34 O -0.01204 -0.17866 0.40027 35 O -0.01095 -0.00495 -0.03774 36 O 0.01054 -0.01315 -0.04061 37 O 0.00335 0.03041 -0.00745 38 O 0.02444 0.00193 0.04239 39 O -0.00064 -0.00306 0.01726 40 O -0.00253 0.00224 -0.00766 41 O -0.03795 -0.02887 -0.09847 42 O 0.03242 0.03635 0.04345 43 O -0.01369 -0.00704 0.00783 44 O 0.00370 0.00045 1.34354 45 O 0.00173 0.00407 1.34770 46 O -0.00595 -0.00161 1.33735 47 Ru 0.00079 0.00146 1.70473 48 Ru -0.00665 -0.02689 -2.33578 49 Ru 0.00122 -0.01366 0.39868 50 Ru 0.01184 -0.06845 -0.41047 51 Ru -0.01514 0.00363 -0.02142 52 Ru 0.01089 -0.02625 -0.02949 53 Ru -0.03626 -0.05398 0.01975 54 Ru -0.03178 0.07010 0.03321 55 Ru 0.00109 -0.00051 1.67760 56 Ru 0.00318 0.01456 -2.33496 57 Ru -0.01317 0.01311 0.40799 58 Ru 0.00910 0.11845 -0.33704 59 Ru -0.00214 0.01662 0.01047 60 Ru 0.02798 0.02356 -0.00208 61 Ru 0.07167 0.00984 -0.04308 62 Ru -0.06273 -0.01671 -0.01082 63 Ru -0.00107 0.00359 1.71439 64 Ru 0.00244 0.01546 -2.30763 65 Ru 0.00317 -0.03644 0.42802 66 Ru 0.01415 -0.01564 -0.39899 67 Ru 0.00162 -0.01498 -0.01634 68 Ru 0.00753 0.00107 0.02591 69 Ru -0.03308 0.05625 -0.04408 70 O 0.01361 -0.00291 0.02965 71 O 0.00862 -0.00241 0.01574 72 O -0.01644 0.01329 -0.01476 73 O -0.03194 0.01755 0.00753 74 Ni 0.00804 -0.01125 0.01465 75 O 0.08433 -0.00403 0.09015 76 H -0.02504 0.05689 0.04627 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O ORu Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.191723 -0.009135 20.176944 ( 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 0.015394 0.041328 23.307505 ( 0.0000, 0.0000, 0.0000) 9 O 3.189381 0.000307 22.676698 ( 0.0000, 0.0000, 0.0000) 10 O 1.242894 1.557935 21.387664 ( 0.0000, 0.0000, 0.0000) 11 O 5.146802 1.563092 21.396590 ( 0.0000, 0.0000, 0.0000) 12 O -0.012725 0.051395 25.824223 ( 0.0000, 0.0000, 0.0000) 13 O 4.414644 1.515378 24.648001 ( 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 3.190414 3.110453 20.173815 ( 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 0.026835 3.053669 23.353423 ( 0.0000, 0.0000, 0.0000) 23 O 3.179041 3.079868 22.735804 ( 0.0000, 0.0000, 0.0000) 24 O 1.245610 4.659811 21.419334 ( 0.0000, 0.0000, 0.0000) 25 O 5.151223 4.652436 21.416820 ( 0.0000, 0.0000, 0.0000) 26 O 0.004983 3.104604 25.703396 ( 0.0000, 0.0000, 0.0000) 27 O 4.414038 4.667366 24.612296 ( 0.0000, 0.0000, 0.0000) 28 O 1.978435 4.693539 24.688050 ( 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 3.194686 6.207299 20.178870 ( 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 0.008707 6.161495 23.358222 ( 0.0000, 0.0000, 0.0000) 38 O 3.203771 6.194241 22.737730 ( 0.0000, 0.0000, 0.0000) 39 O 1.250322 7.754825 21.418421 ( 0.0000, 0.0000, 0.0000) 40 O 5.141886 7.760778 21.406865 ( 0.0000, 0.0000, 0.0000) 41 O -0.217358 6.257265 25.883887 ( 0.0000, 0.0000, 0.0000) 42 O 4.457263 7.830974 24.534242 ( 0.0000, 0.0000, 0.0000) 43 O 1.958479 7.787828 24.593936 ( 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 -0.000154 -0.013696 21.418342 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189170 1.553153 21.458406 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220862 -0.005089 24.881997 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017630 1.478200 24.664513 ( 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 -0.001420 3.106912 21.395127 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193139 4.650673 21.462445 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187851 3.131421 24.840494 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.025095 4.649549 24.611529 ( 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 -0.002099 6.222325 21.440362 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194432 7.764718 21.446375 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.215826 6.266722 24.820678 ( 0.0000, 0.0000, 0.0000) 70 O 3.344996 6.254709 26.505878 ( 0.0000, 0.0000, 0.0000) 71 O 3.202046 3.075484 26.525865 ( 0.0000, 0.0000, 0.0000) 72 O 3.228085 -0.054573 26.579466 ( 0.0000, 0.0000, 0.0000) 73 O 1.984028 1.526468 24.667653 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010410 7.829483 24.610883 ( 0.0000, 0.0000, 1.1000) 75 O 0.504747 6.223636 27.184184 ( 0.0000, 0.0000, 0.0000) 76 H -0.206519 6.600172 27.742797 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:19:25 -1.71 +inf -541.539851 3 1 +0.0001 iter: 2 00:20:21 -1.99 -2.00 -561.292099 3 1 +0.0001 iter: 3 00:21:18 -2.27 -1.44 -540.010697 4 1 +0.0002 iter: 4 00:22:15 -3.12 -2.40 -539.915529 3 1 +0.0003 iter: 5 00:23:11 -3.61 -2.45 -539.736927 2 1 +0.0004 iter: 6 00:24:08 -3.70 -2.71 -539.670526 3 1 +0.0004 iter: 7 00:25:05 -3.86 -2.89 -539.654956 3 1 +0.0005 iter: 8 00:26:01 -4.01 -2.90 -539.760642 2 1 +0.0005 iter: 9 00:26:58 -4.09 -2.53 -539.639433 3 1 +0.0006 iter: 10 00:27:54 -4.16 -3.03 -539.635467 3 1 +0.0007 iter: 11 00:28:51 -4.22 -3.09 -539.632529 2 1 +0.0008 iter: 12 00:29:47 -4.56 -3.09 -539.632549 2 1 +0.0003 iter: 13 00:30:44 -4.65 -3.00 -539.632464 3 1 +0.0002 iter: 14 00:31:40 -4.68 -3.08 -539.626397 3 1 +0.0003 iter: 15 00:32:37 -4.66 -3.26 -539.625199 2 1 +0.0003 iter: 16 00:33:34 -4.57 -3.38 -539.623648 3 1 +0.0003 iter: 17 00:34:30 -4.55 -3.46 -539.623067 2 1 +0.0000 iter: 18 00:35:27 -5.46 -3.48 -539.625559 2 1 -0.0000 iter: 19 00:36:23 -5.10 -3.36 -539.622544 3 1 +0.0000 iter: 20 00:37:20 -4.98 -3.46 -539.622248 2 1 +0.0001 iter: 21 00:38:16 -5.26 -3.52 -539.621713 2 1 -0.0000 iter: 22 00:39:13 -5.50 -3.77 -539.621637 2 1 -0.0000 iter: 23 00:40:10 -5.64 -3.72 -539.621925 2 1 -0.0001 iter: 24 00:41:06 -6.49 -3.85 -539.621653 2 1 -0.0000 iter: 25 00:42:03 -5.96 -3.92 -539.621959 2 1 -0.0000 iter: 26 00:42:59 -5.69 -3.92 -539.621909 2 1 +0.0000 iter: 27 00:43:56 -6.09 -4.01 -539.621662 2 1 +0.0000 Converged after 27 iterations. Dipole moment: (-53.859083, -49.256470, -0.108903) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000020) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000002) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000019) 13 O ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 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, 0.000002) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000011) 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, -0.000002) 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, 0.000004) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000006) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000009) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000023) 52 Ru ( 0.000000, 0.000000, -0.000009) 53 Ru ( 0.000000, 0.000000, -0.000009) 54 Ru ( 0.000000, 0.000000, -0.000076) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000014) 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, 0.000003) 61 Ru ( 0.000000, 0.000000, -0.000010) 62 Ru ( 0.000000, 0.000000, -0.000013) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000012) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000013) 68 Ru ( 0.000000, 0.000000, 0.000009) 69 Ru ( 0.000000, 0.000000, -0.000014) 70 O ( 0.000000, 0.000000, -0.000014) 71 O ( 0.000000, 0.000000, -0.000007) 72 O ( 0.000000, 0.000000, -0.000009) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000134) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.830638 Potential: -574.251300 External: +0.000000 XC: -397.792390 Entropy (-ST): -0.457011 Local: +24.819896 -------------------------- Free energy: -539.850167 Extrapolated: -539.621662 Dipole-layer corrected work functions: 5.705585, 6.035987 eV Spin contamination: 0.000310 electrons Fermi level: -5.87079 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.94385 0.27057 -5.94385 0.27058 0 347 -5.92894 0.25396 -5.92893 0.25395 0 348 -5.90368 0.21959 -5.90366 0.21957 0 349 -5.81615 0.08370 -5.81615 0.08371 1 346 -5.93598 0.26216 -5.93597 0.26215 1 347 -5.88865 0.19613 -5.88866 0.19614 1 348 -5.87026 0.16580 -5.87026 0.16580 1 349 -5.84139 0.11904 -5.84140 0.11905 No gap Forces in eV/Ang: 0 O -0.00164 0.00348 -0.36109 1 O 0.00240 -0.00864 0.52076 2 O -0.45893 0.00707 -0.67992 3 O 0.46153 0.00462 -0.67914 4 O 0.01595 0.05724 0.04298 5 O -0.00657 0.08764 0.40787 6 O -0.01506 0.00657 -0.01477 7 O 0.00708 0.00698 -0.03826 8 O 0.06474 -0.17864 0.00223 9 O -0.02492 0.03246 0.02930 10 O 0.03904 0.00075 -0.00648 11 O -0.03679 -0.02171 0.00438 12 O 0.01130 0.02076 -0.04476 13 O 0.29935 0.25475 -0.03125 14 O -0.00405 0.00540 -0.30724 15 O 0.00102 -0.01165 0.53009 16 O -0.46587 -0.00454 -0.68832 17 O 0.46515 -0.00450 -0.68434 18 O -0.00745 -0.01467 0.00592 19 O 0.00459 0.01933 0.02514 20 O 0.00210 -0.00775 -0.04686 21 O -0.00495 -0.00437 -0.05833 22 O -0.07077 0.08789 0.10252 23 O 0.05540 0.07856 0.07722 24 O -0.10444 -0.05840 -0.05421 25 O -0.05583 -0.02137 0.00019 26 O -0.04805 -0.21086 -0.03220 27 O 0.28902 -0.19381 -0.08087 28 O -0.11367 0.09062 -0.04082 29 O -0.00361 -0.02653 -0.36333 30 O -0.00433 0.02151 0.50921 31 O -0.45449 -0.00499 -0.69551 32 O 0.45378 -0.00240 -0.69382 33 O 0.01131 -0.00796 -0.01251 34 O -0.00565 -0.18511 0.43154 35 O -0.01127 -0.00848 -0.04085 36 O 0.00782 -0.01833 -0.04904 37 O 0.01657 -0.13105 0.09626 38 O -0.07680 0.00592 -0.14456 39 O 0.07077 0.06067 -0.02741 40 O -0.10511 0.00748 0.03732 41 O 0.62244 0.01461 0.93965 42 O -0.35522 -0.14270 -0.01174 43 O 0.44000 -0.00758 0.00556 44 O 0.00295 -0.00196 1.34813 45 O -0.00228 0.00679 1.35216 46 O -0.00721 -0.00086 1.34349 47 Ru 0.00010 0.00059 1.70487 48 Ru -0.00637 -0.02601 -2.33031 49 Ru -0.00628 -0.02041 0.38943 50 Ru 0.01520 -0.07361 -0.41671 51 Ru -0.06763 0.03866 -0.12100 52 Ru 0.05030 -0.18701 -0.17886 53 Ru -0.23624 -0.32879 0.30215 54 Ru -0.22924 0.44771 0.22656 55 Ru 0.00147 -0.00133 1.67880 56 Ru 0.00607 0.01017 -2.32962 57 Ru -0.01055 0.02157 0.39058 58 Ru 0.01271 0.12461 -0.33628 59 Ru 0.00983 0.09882 0.04199 60 Ru 0.16317 0.15170 0.04933 61 Ru 0.38569 0.01918 -0.60896 62 Ru -0.37515 -0.03526 -0.15213 63 Ru -0.00095 0.00538 1.71641 64 Ru 0.00372 0.01931 -2.29822 65 Ru 0.00245 -0.04790 0.42759 66 Ru 0.01706 -0.01651 -0.39785 67 Ru -0.00002 -0.08382 -0.05965 68 Ru 0.03728 -0.02925 0.12150 69 Ru -0.16921 0.36156 -0.46528 70 O 0.00254 0.06090 0.49101 71 O 0.05294 -0.05034 0.66574 72 O -0.04508 -0.04232 -0.21927 73 O -0.07258 -0.05674 -0.01961 74 Ni 0.02546 -0.06668 -0.00844 75 O -0.55849 -0.02842 -1.03662 76 H -0.05369 0.06535 0.11342 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196299 -0.004815 20.179077 ( 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 0.018319 0.029496 23.308901 ( 0.0000, 0.0000, 0.0000) 9 O 3.188973 0.003115 22.680540 ( 0.0000, 0.0000, 0.0000) 10 O 1.242628 1.559892 21.390890 ( 0.0000, 0.0000, 0.0000) 11 O 5.147069 1.561090 21.402220 ( 0.0000, 0.0000, 0.0000) 12 O -0.005109 0.051425 25.813572 ( 0.0000, 0.0000, 0.0000) 13 O 4.426624 1.525996 24.652569 ( 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 3.193079 3.108051 20.174023 ( 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 0.016594 3.062519 23.358766 ( 0.0000, 0.0000, 0.0000) 23 O 3.186597 3.085038 22.738192 ( 0.0000, 0.0000, 0.0000) 24 O 1.241973 4.654599 21.411304 ( 0.0000, 0.0000, 0.0000) 25 O 5.148462 4.651757 21.415926 ( 0.0000, 0.0000, 0.0000) 26 O 0.010794 3.094096 25.708213 ( 0.0000, 0.0000, 0.0000) 27 O 4.427323 4.662173 24.611232 ( 0.0000, 0.0000, 0.0000) 28 O 1.976049 4.696630 24.685498 ( 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 3.196725 6.208360 20.178233 ( 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 0.007541 6.149607 23.358420 ( 0.0000, 0.0000, 0.0000) 38 O 3.188615 6.194654 22.725833 ( 0.0000, 0.0000, 0.0000) 39 O 1.252454 7.757467 21.412191 ( 0.0000, 0.0000, 0.0000) 40 O 5.139345 7.759641 21.411688 ( 0.0000, 0.0000, 0.0000) 41 O -0.199509 6.274125 25.889022 ( 0.0000, 0.0000, 0.0000) 42 O 4.439081 7.820677 24.516899 ( 0.0000, 0.0000, 0.0000) 43 O 1.968909 7.790180 24.588711 ( 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 -0.001515 -0.013987 21.414939 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190882 1.549928 21.455045 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213826 -0.009507 24.884620 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013960 1.488165 24.667828 ( 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 -0.002883 3.108422 21.397453 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195481 4.653748 21.460969 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206976 3.131569 24.838751 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.016280 4.645292 24.608020 ( 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 -0.001615 6.219166 21.436364 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195974 7.766771 21.450145 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209510 6.273211 24.816324 ( 0.0000, 0.0000, 0.0000) 70 O 3.336096 6.263897 26.512697 ( 0.0000, 0.0000, 0.0000) 71 O 3.206826 3.074940 26.538190 ( 0.0000, 0.0000, 0.0000) 72 O 3.230613 -0.065138 26.576972 ( 0.0000, 0.0000, 0.0000) 73 O 1.987641 1.525101 24.666284 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009599 7.826371 24.601644 ( 0.0000, 0.0000, 1.1000) 75 O 0.493762 6.239617 27.151316 ( 0.0000, 0.0000, 0.0000) 76 H -0.207592 6.596042 27.738387 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:46:26 -1.78 +inf -540.961337 2 1 -0.0000 iter: 2 00:47:23 -2.10 -2.07 -557.050361 3 1 +0.0001 iter: 3 00:48:19 -2.44 -1.47 -539.840427 3 1 +0.0000 iter: 4 00:49:16 -3.22 -2.63 -539.780539 3 1 +0.0000 iter: 5 00:50:12 -3.74 -2.78 -539.764326 2 1 +0.0001 iter: 6 00:51:09 -3.55 -2.72 -539.911230 2 1 +0.0000 iter: 7 00:52:05 -3.86 -2.45 -539.728431 3 1 +0.0001 iter: 8 00:53:02 -3.99 -2.90 -539.718369 2 1 +0.0001 iter: 9 00:53:58 -4.10 -3.00 -539.709840 3 1 +0.0001 iter: 10 00:54:55 -4.16 -3.13 -539.717210 2 1 +0.0001 iter: 11 00:55:51 -4.45 -2.89 -539.708025 2 1 +0.0002 iter: 12 00:56:48 -4.81 -3.13 -539.704144 3 1 +0.0001 iter: 13 00:57:45 -4.83 -3.24 -539.702485 3 1 +0.0000 iter: 14 00:58:41 -4.39 -3.31 -539.707330 3 1 -0.0000 iter: 15 00:59:38 -4.96 -3.07 -539.702111 3 1 +0.0000 iter: 16 01:00:34 -4.75 -3.14 -539.699390 3 1 +0.0000 iter: 17 01:01:31 -4.61 -3.44 -539.699459 2 1 +0.0000 iter: 18 01:02:27 -5.23 -3.39 -539.697801 3 1 -0.0000 iter: 19 01:03:24 -5.05 -3.47 -539.698440 2 1 -0.0001 iter: 20 01:04:20 -5.04 -3.54 -539.697167 2 1 -0.0001 iter: 21 01:05:17 -5.49 -3.78 -539.697379 2 1 -0.0001 iter: 22 01:06:13 -5.60 -3.78 -539.696978 2 1 -0.0001 iter: 23 01:07:10 -5.88 -3.89 -539.697064 2 1 -0.0000 iter: 24 01:08:06 -5.81 -3.94 -539.696908 2 1 -0.0000 iter: 25 01:09:03 -5.87 -3.74 -539.696962 2 1 -0.0000 iter: 26 01:09:59 -6.15 -4.01 -539.696927 2 1 -0.0000 Converged after 26 iterations. Dipole moment: (-54.088105, -47.767124, -0.101115) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000028) 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, 0.000002) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 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, 0.000002) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000012) 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, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000010) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000017) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000007) 54 Ru ( 0.000000, 0.000000, -0.000027) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, 0.000011) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000010) 60 Ru ( 0.000000, 0.000000, 0.000009) 61 Ru ( 0.000000, 0.000000, -0.000017) 62 Ru ( 0.000000, 0.000000, -0.000028) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000007) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 Ru ( 0.000000, 0.000000, -0.000017) 70 O ( 0.000000, 0.000000, -0.000015) 71 O ( 0.000000, 0.000000, -0.000012) 72 O ( 0.000000, 0.000000, -0.000006) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000109) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.220919 Potential: -574.446417 External: +0.000000 XC: -398.125962 Entropy (-ST): -0.456296 Local: +24.882681 -------------------------- Free energy: -539.925075 Extrapolated: -539.696927 Dipole-layer corrected work functions: 5.705803, 6.012577 eV Spin contamination: 0.000218 electrons Fermi level: -5.85919 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92980 0.26803 -5.92980 0.26804 0 347 -5.91786 0.25458 -5.91785 0.25457 0 348 -5.89527 0.22432 -5.89526 0.22430 0 349 -5.80325 0.08208 -5.80325 0.08208 1 346 -5.92401 0.26174 -5.92400 0.26173 1 347 -5.88007 0.20097 -5.88008 0.20098 1 348 -5.85896 0.16628 -5.85896 0.16628 1 349 -5.82988 0.11917 -5.82989 0.11918 No gap Forces in eV/Ang: 0 O -0.00144 0.00453 -0.35955 1 O 0.00016 -0.00721 0.52486 2 O -0.45979 0.00642 -0.67865 3 O 0.46105 0.00458 -0.67928 4 O -0.00120 0.00838 0.00168 5 O -0.02027 0.10384 0.37878 6 O -0.01133 0.00706 -0.02221 7 O 0.00862 0.00680 -0.03522 8 O 0.00519 0.00580 -0.00667 9 O -0.00393 0.00600 0.00299 10 O 0.00787 -0.00169 -0.00305 11 O -0.00699 0.00123 -0.00523 12 O -0.00170 -0.00834 -0.00861 13 O 0.05311 0.01799 0.00622 14 O -0.00356 0.00771 -0.30613 15 O 0.00213 -0.01132 0.51962 16 O -0.46601 -0.00364 -0.68662 17 O 0.46518 -0.00513 -0.68408 18 O -0.00435 -0.00094 -0.00414 19 O -0.00753 -0.00260 0.04392 20 O -0.00045 -0.00998 -0.04497 21 O -0.00018 -0.00628 -0.05383 22 O -0.00964 -0.00139 0.00287 23 O 0.00792 0.01285 0.00739 24 O -0.01463 -0.01340 -0.00503 25 O -0.00846 -0.00397 -0.00377 26 O -0.00462 -0.00930 0.01084 27 O 0.04985 -0.01469 -0.00919 28 O -0.00806 0.01889 0.01152 29 O -0.00306 -0.02928 -0.35741 30 O -0.00406 0.01954 0.51605 31 O -0.45405 -0.00423 -0.69427 32 O 0.45408 -0.00206 -0.69383 33 O 0.00221 -0.00191 -0.00612 34 O -0.01319 -0.17988 0.40563 35 O -0.01178 -0.00483 -0.03695 36 O 0.01167 -0.01296 -0.04004 37 O 0.00534 -0.01005 0.01068 38 O -0.01498 -0.00429 -0.00686 39 O 0.00630 0.00919 -0.00085 40 O -0.01916 0.00128 0.00314 41 O -0.00534 0.02584 -0.04827 42 O -0.02342 -0.01028 0.01473 43 O 0.03373 -0.00124 0.00108 44 O 0.00362 0.00023 1.34852 45 O 0.00189 0.00440 1.35278 46 O -0.00612 -0.00159 1.34248 47 Ru 0.00076 0.00162 1.70401 48 Ru -0.00682 -0.02729 -2.32930 49 Ru -0.00101 -0.01814 0.39926 50 Ru 0.01247 -0.06866 -0.41349 51 Ru -0.00798 0.00989 -0.00495 52 Ru -0.00279 -0.00838 -0.00471 53 Ru 0.01660 0.01025 0.03455 54 Ru -0.00730 0.01896 -0.01546 55 Ru 0.00098 -0.00069 1.67671 56 Ru 0.00282 0.01453 -2.32861 57 Ru -0.01485 0.01520 0.40392 58 Ru 0.00928 0.11985 -0.34183 59 Ru 0.00290 -0.00106 0.01911 60 Ru 0.01024 0.00603 0.00172 61 Ru -0.00311 0.02106 -0.04934 62 Ru -0.03121 0.02163 0.03380 63 Ru -0.00107 0.00369 1.71360 64 Ru 0.00272 0.01582 -2.30087 65 Ru 0.00221 -0.03513 0.42654 66 Ru 0.01409 -0.01660 -0.40200 67 Ru 0.00514 0.00689 0.00128 68 Ru 0.00231 0.00548 -0.00309 69 Ru 0.01131 -0.02323 -0.03814 70 O -0.00272 0.00415 0.05089 71 O 0.01136 0.00279 0.05654 72 O -0.00250 -0.00704 -0.02946 73 O -0.00735 -0.01410 0.00743 74 Ni -0.01196 -0.01818 -0.00140 75 O 0.03020 0.00491 0.01444 76 H -0.00740 0.03497 0.03173 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196407 -0.004684 20.179229 ( 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 0.018451 0.029247 23.308919 ( 0.0000, 0.0000, 0.0000) 9 O 3.188895 0.003276 22.680659 ( 0.0000, 0.0000, 0.0000) 10 O 1.242721 1.559908 21.390938 ( 0.0000, 0.0000, 0.0000) 11 O 5.147005 1.561069 21.402296 ( 0.0000, 0.0000, 0.0000) 12 O -0.004944 0.051174 25.813291 ( 0.0000, 0.0000, 0.0000) 13 O 4.427471 1.526365 24.652887 ( 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 3.193097 3.107989 20.173998 ( 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 0.016151 3.062589 23.359039 ( 0.0000, 0.0000, 0.0000) 23 O 3.186929 3.085316 22.738292 ( 0.0000, 0.0000, 0.0000) 24 O 1.241759 4.654301 21.411063 ( 0.0000, 0.0000, 0.0000) 25 O 5.148336 4.651711 21.415881 ( 0.0000, 0.0000, 0.0000) 26 O 0.010810 3.093813 25.708479 ( 0.0000, 0.0000, 0.0000) 27 O 4.428210 4.661993 24.611079 ( 0.0000, 0.0000, 0.0000) 28 O 1.975908 4.696940 24.685643 ( 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 3.196822 6.208404 20.178205 ( 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 0.007563 6.149193 23.358490 ( 0.0000, 0.0000, 0.0000) 38 O 3.188045 6.194577 22.725607 ( 0.0000, 0.0000, 0.0000) 39 O 1.252591 7.757652 21.412053 ( 0.0000, 0.0000, 0.0000) 40 O 5.139050 7.759621 21.411880 ( 0.0000, 0.0000, 0.0000) 41 O -0.198884 6.274891 25.888968 ( 0.0000, 0.0000, 0.0000) 42 O 4.438352 7.820327 24.516712 ( 0.0000, 0.0000, 0.0000) 43 O 1.969318 7.790198 24.588709 ( 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 -0.001608 -0.013918 21.414877 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190871 1.549936 21.454927 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213829 -0.009570 24.884815 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014001 1.488324 24.667835 ( 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 -0.002882 3.108464 21.397730 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195640 4.653794 21.460921 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207169 3.131900 24.838701 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015897 4.645400 24.608243 ( 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 -0.001553 6.219172 21.436277 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196016 7.766877 21.450327 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209574 6.273068 24.816163 ( 0.0000, 0.0000, 0.0000) 70 O 3.335761 6.264158 26.513180 ( 0.0000, 0.0000, 0.0000) 71 O 3.207104 3.075005 26.538751 ( 0.0000, 0.0000, 0.0000) 72 O 3.230596 -0.065493 26.576718 ( 0.0000, 0.0000, 0.0000) 73 O 1.987630 1.524915 24.666465 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009477 7.826133 24.601442 ( 0.0000, 0.0000, 1.1000) 75 O 0.493813 6.240074 27.150176 ( 0.0000, 0.0000, 0.0000) 76 H -0.207517 6.596014 27.738510 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:12:29 -3.45 +inf -541.201724 3 1 -0.0000 iter: 2 01:13:26 -2.31 -2.05 -560.295236 3 1 +0.0000 iter: 3 01:14:22 -2.52 -1.45 -539.803482 3 1 +0.0000 iter: 4 01:15:19 -3.46 -2.68 -539.744079 3 1 +0.0001 iter: 5 01:16:15 -4.22 -2.89 -539.709880 2 1 +0.0001 iter: 6 01:17:12 -4.64 -3.25 -539.704498 3 1 +0.0001 iter: 7 01:18:08 -5.15 -3.17 -539.701605 3 1 +0.0001 iter: 8 01:19:05 -4.93 -3.38 -539.700604 2 1 +0.0001 iter: 9 01:20:01 -5.52 -3.57 -539.699724 2 1 +0.0002 iter: 10 01:20:58 -5.61 -3.39 -539.698381 2 1 +0.0001 iter: 11 01:21:54 -5.78 -3.95 -539.698045 2 1 +0.0001 iter: 12 01:22:51 -6.04 -4.00 -539.698035 2 1 +0.0001 Converged after 12 iterations. Dipole moment: (-54.078698, -47.731558, -0.100213) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000092) 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, 0.000002) 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, -0.000006) 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, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000002) 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, 0.000001) 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, 0.000002) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000013) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000016) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, -0.000027) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000017) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000015) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, -0.000004) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000096) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.653251 Potential: -574.836349 External: +0.000000 XC: -398.157588 Entropy (-ST): -0.455495 Local: +24.870398 -------------------------- Free energy: -539.925783 Extrapolated: -539.698035 Dipole-layer corrected work functions: 5.705504, 6.009542 eV Spin contamination: 0.000119 electrons Fermi level: -5.85752 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92698 0.26682 -5.92697 0.26681 0 347 -5.91731 0.25592 -5.91730 0.25591 0 348 -5.89266 0.22293 -5.89264 0.22290 0 349 -5.80165 0.08217 -5.80165 0.08217 1 346 -5.92377 0.26333 -5.92376 0.26332 1 347 -5.87777 0.19995 -5.87776 0.19994 1 348 -5.85822 0.16783 -5.85822 0.16783 1 349 -5.82778 0.11850 -5.82778 0.11850 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00108 0.00348 -0.35890 1 O 0.00041 -0.00728 0.52774 2 O -0.45689 0.00633 -0.68081 3 O 0.45811 0.00452 -0.68119 4 O 0.00341 0.02773 0.01928 5 O -0.01991 0.10376 0.38870 6 O -0.01522 0.00712 -0.01818 7 O 0.01185 0.00752 -0.03186 8 O 0.01142 -0.07123 0.01703 9 O -0.00901 -0.00113 -0.01225 10 O 0.01345 0.00130 -0.00640 11 O -0.01709 -0.00843 -0.00442 12 O 0.01193 0.00715 -0.00950 13 O 0.10715 0.08372 -0.00043 14 O -0.00335 0.00884 -0.30312 15 O 0.00251 -0.01118 0.52087 16 O -0.46313 -0.00356 -0.68845 17 O 0.46224 -0.00525 -0.68573 18 O -0.00223 -0.00800 -0.01143 19 O -0.00419 0.00067 0.04816 20 O -0.00328 -0.00979 -0.04078 21 O 0.00236 -0.00623 -0.04944 22 O -0.03570 0.02863 0.02910 23 O 0.02008 0.02751 0.02998 24 O -0.03399 -0.02396 -0.01235 25 O -0.01842 -0.00590 0.00075 26 O -0.01505 -0.06308 -0.01335 27 O 0.11056 -0.06531 -0.04376 28 O -0.01502 0.03822 -0.01663 29 O -0.00320 -0.02921 -0.35688 30 O -0.00383 0.01931 0.51664 31 O -0.45088 -0.00419 -0.69578 32 O 0.45087 -0.00201 -0.69516 33 O 0.00455 -0.01027 -0.00442 34 O -0.01249 -0.18076 0.41858 35 O -0.01443 -0.00541 -0.03516 36 O 0.01345 -0.01407 -0.03758 37 O 0.00389 -0.02714 0.02728 38 O -0.03328 0.00578 -0.02914 39 O 0.01657 0.01601 -0.00688 40 O -0.03748 0.00552 0.00984 41 O 0.19150 0.08376 0.25755 42 O -0.10715 -0.04463 -0.00185 43 O 0.11451 -0.00189 0.02096 44 O 0.00351 0.00044 1.35883 45 O 0.00087 0.00386 1.36263 46 O -0.00593 -0.00135 1.35314 47 Ru 0.00070 0.00158 1.68859 48 Ru -0.00671 -0.02641 -2.31853 49 Ru 0.00143 -0.01245 0.40071 50 Ru 0.01254 -0.06503 -0.40297 51 Ru -0.00786 -0.00015 -0.02053 52 Ru 0.00947 -0.03592 -0.03170 53 Ru -0.05494 -0.07733 0.05482 54 Ru -0.04380 0.04935 0.08684 55 Ru 0.00091 -0.00069 1.66189 56 Ru 0.00303 0.01435 -2.31729 57 Ru -0.01384 0.01317 0.41309 58 Ru 0.00976 0.11517 -0.32691 59 Ru 0.00268 0.02197 -0.00511 60 Ru 0.02851 0.02734 0.00647 61 Ru 0.07450 -0.01038 -0.07105 62 Ru -0.05046 -0.02059 -0.05068 63 Ru -0.00107 0.00386 1.69836 64 Ru 0.00246 0.01517 -2.28981 65 Ru 0.00301 -0.03777 0.43583 66 Ru 0.01460 -0.01581 -0.39199 67 Ru -0.00189 -0.01461 -0.01375 68 Ru 0.00287 -0.00996 0.02143 69 Ru -0.04264 0.09871 -0.02430 70 O -0.01301 0.03168 0.07340 71 O 0.01242 -0.00710 0.10182 72 O -0.00893 -0.02218 -0.03788 73 O -0.00968 -0.02981 -0.00408 74 Ni 0.01609 0.00367 0.00913 75 O -0.14789 0.03360 -0.33000 76 H -0.01080 0.03933 0.00687 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196351 -0.004497 20.179623 ( 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 0.018730 0.029135 23.308618 ( 0.0000, 0.0000, 0.0000) 9 O 3.188695 0.003710 22.680702 ( 0.0000, 0.0000, 0.0000) 10 O 1.242998 1.559834 21.390843 ( 0.0000, 0.0000, 0.0000) 11 O 5.146805 1.561136 21.402090 ( 0.0000, 0.0000, 0.0000) 12 O -0.004951 0.050538 25.812738 ( 0.0000, 0.0000, 0.0000) 13 O 4.429343 1.526845 24.653313 ( 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 3.192912 3.107926 20.173869 ( 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 0.015793 3.062212 23.359562 ( 0.0000, 0.0000, 0.0000) 23 O 3.187201 3.085792 22.738591 ( 0.0000, 0.0000, 0.0000) 24 O 1.241328 4.653810 21.410931 ( 0.0000, 0.0000, 0.0000) 25 O 5.148105 4.651684 21.415731 ( 0.0000, 0.0000, 0.0000) 26 O 0.010763 3.093760 25.708889 ( 0.0000, 0.0000, 0.0000) 27 O 4.429785 4.661914 24.610795 ( 0.0000, 0.0000, 0.0000) 28 O 1.975709 4.697482 24.686132 ( 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 3.196965 6.208540 20.178207 ( 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 0.007764 6.148731 23.358654 ( 0.0000, 0.0000, 0.0000) 38 O 3.187225 6.194371 22.725481 ( 0.0000, 0.0000, 0.0000) 39 O 1.252813 7.758021 21.412027 ( 0.0000, 0.0000, 0.0000) 40 O 5.138416 7.759641 21.412006 ( 0.0000, 0.0000, 0.0000) 41 O -0.198031 6.276075 25.889073 ( 0.0000, 0.0000, 0.0000) 42 O 4.437472 7.819960 24.517089 ( 0.0000, 0.0000, 0.0000) 43 O 1.970042 7.790226 24.588847 ( 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 -0.001785 -0.013730 21.414951 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190792 1.549961 21.454796 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214231 -0.009826 24.885180 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014135 1.488324 24.667945 ( 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 -0.002765 3.108585 21.398294 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196030 4.653843 21.460990 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206601 3.132590 24.838361 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015367 4.645946 24.608838 ( 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 -0.001470 6.219361 21.436369 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196010 7.767030 21.450617 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.210059 6.272787 24.815950 ( 0.0000, 0.0000, 0.0000) 70 O 3.335671 6.264033 26.513726 ( 0.0000, 0.0000, 0.0000) 71 O 3.207338 3.075237 26.539796 ( 0.0000, 0.0000, 0.0000) 72 O 3.230356 -0.065506 26.575961 ( 0.0000, 0.0000, 0.0000) 73 O 1.987588 1.524697 24.667014 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009377 7.825825 24.601572 ( 0.0000, 0.0000, 1.1000) 75 O 0.494404 6.240171 27.148726 ( 0.0000, 0.0000, 0.0000) 76 H -0.207190 6.596597 27.738977 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:25:21 -3.28 +inf -541.976653 3 1 +0.0002 iter: 2 01:26:18 -1.82 -1.87 -581.460306 4 1 +0.0003 iter: 3 01:27:14 -2.12 -1.34 -540.466961 4 1 +0.0001 iter: 4 01:28:11 -2.70 -2.23 -539.851899 3 1 +0.0002 iter: 5 01:29:08 -2.93 -2.59 -539.725033 3 1 +0.0002 iter: 6 01:30:04 -3.97 -2.89 -539.708847 3 1 +0.0002 iter: 7 01:31:01 -4.09 -3.28 -539.701482 3 1 +0.0003 iter: 8 01:31:57 -4.94 -3.28 -539.699743 3 1 +0.0003 iter: 9 01:32:54 -5.19 -3.74 -539.699230 2 1 +0.0003 iter: 10 01:33:50 -5.53 -3.66 -539.699401 2 1 +0.0002 iter: 11 01:34:47 -5.84 -3.75 -539.698868 2 1 +0.0001 iter: 12 01:35:44 -6.31 -3.89 -539.698784 2 1 +0.0002 iter: 13 01:36:40 -6.38 -3.91 -539.698299 2 1 +0.0002 iter: 14 01:37:37 -6.79 -4.07 -539.698631 2 1 +0.0002 Converged after 14 iterations. Dipole moment: (-54.077627, -47.723105, -0.100019) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000151) 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, 0.000004) 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, -0.000003) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000023) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000012) 54 Ru ( 0.000000, 0.000000, -0.000019) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000016) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000011) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000006) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000014) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 Ru ( 0.000000, 0.000000, 0.000010) 70 O ( 0.000000, 0.000000, 0.000003) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, 0.000005) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000145) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.677215 Potential: -574.879177 External: +0.000000 XC: -398.134877 Entropy (-ST): -0.455168 Local: +24.865792 -------------------------- Free energy: -539.926215 Extrapolated: -539.698631 Dipole-layer corrected work functions: 5.706852, 6.010302 eV Spin contamination: 0.000117 electrons Fermi level: -5.85858 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92826 0.26706 -5.92825 0.26705 0 347 -5.91897 0.25664 -5.91897 0.25664 0 348 -5.89349 0.22260 -5.89346 0.22255 0 349 -5.80254 0.08196 -5.80254 0.08196 1 346 -5.92542 0.26400 -5.92543 0.26400 1 347 -5.87871 0.19978 -5.87870 0.19976 1 348 -5.85962 0.16840 -5.85962 0.16840 1 349 -5.82885 0.11853 -5.82884 0.11852 Gap: 0.031 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00119 0.00414 -0.38402 1 O 0.00048 -0.00727 0.52464 2 O -0.46384 0.00648 -0.67601 3 O 0.46501 0.00458 -0.67644 4 O -0.00332 0.01711 0.01317 5 O -0.02102 0.10372 0.38037 6 O -0.01240 0.00680 -0.02185 7 O 0.00972 0.00684 -0.03528 8 O 0.00634 -0.02250 0.01046 9 O -0.00431 0.00874 -0.01442 10 O 0.00388 0.00143 -0.00588 11 O -0.00916 -0.00379 -0.00976 12 O 0.00177 -0.01286 -0.02268 13 O 0.05910 0.02262 -0.01487 14 O -0.00368 0.00943 -0.32969 15 O 0.00248 -0.01138 0.51662 16 O -0.47018 -0.00368 -0.68381 17 O 0.46939 -0.00519 -0.68119 18 O -0.00614 -0.00324 -0.01224 19 O -0.00619 -0.00134 0.04421 20 O -0.00172 -0.01011 -0.04428 21 O 0.00112 -0.00596 -0.05326 22 O -0.00412 -0.00411 0.00052 23 O 0.00370 0.01701 0.02109 24 O -0.02193 -0.01681 -0.00436 25 O -0.01156 -0.00360 -0.00290 26 O -0.00618 -0.01768 0.01933 27 O 0.05337 -0.01025 -0.02084 28 O 0.00611 0.00876 -0.00298 29 O -0.00346 -0.03016 -0.38239 30 O -0.00374 0.01946 0.51373 31 O -0.45801 -0.00423 -0.69122 32 O 0.45804 -0.00205 -0.69068 33 O 0.00055 -0.00552 -0.00587 34 O -0.01259 -0.17698 0.41022 35 O -0.01332 -0.00458 -0.03622 36 O 0.01281 -0.01312 -0.03900 37 O 0.00686 -0.00079 0.02535 38 O -0.01825 -0.00462 -0.01209 39 O -0.00027 0.00847 -0.00434 40 O -0.01804 0.00614 -0.00008 41 O 0.10965 0.05910 0.08950 42 O -0.03031 -0.01617 -0.00080 43 O 0.05584 0.00335 0.00051 44 O 0.00358 0.00039 1.37657 45 O 0.00128 0.00355 1.38006 46 O -0.00562 -0.00112 1.37014 47 Ru 0.00076 0.00149 1.66587 48 Ru -0.00672 -0.02578 -2.31860 49 Ru -0.00006 -0.01509 0.40539 50 Ru 0.01230 -0.06585 -0.41025 51 Ru -0.00434 -0.00374 -0.02245 52 Ru 0.00862 -0.02412 -0.01986 53 Ru -0.03324 -0.02217 0.00822 54 Ru -0.03459 0.03403 0.06208 55 Ru 0.00093 -0.00063 1.63900 56 Ru 0.00269 0.01428 -2.31736 57 Ru -0.01470 0.01458 0.41148 58 Ru 0.00937 0.11578 -0.33650 59 Ru -0.00217 0.00049 -0.01199 60 Ru 0.00658 0.02037 -0.00625 61 Ru 0.08218 -0.02044 -0.00658 62 Ru -0.02737 -0.02548 -0.02838 63 Ru -0.00102 0.00388 1.67573 64 Ru 0.00210 0.01460 -2.28987 65 Ru 0.00258 -0.03591 0.43704 66 Ru 0.01418 -0.01565 -0.39940 67 Ru -0.00341 -0.01067 -0.01699 68 Ru -0.00130 -0.00884 -0.00229 69 Ru -0.03231 0.05554 0.00875 70 O 0.00089 -0.00387 0.03018 71 O 0.00866 0.00211 0.03696 72 O -0.00849 0.00408 -0.00220 73 O -0.00063 -0.00077 -0.01082 74 Ni 0.01238 0.00550 -0.00617 75 O -0.09060 0.05363 -0.11001 76 H 0.04799 0.01465 -0.02769 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196132 -0.004340 20.180074 ( 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 0.019026 0.029268 23.308375 ( 0.0000, 0.0000, 0.0000) 9 O 3.188517 0.004230 22.680599 ( 0.0000, 0.0000, 0.0000) 10 O 1.243188 1.559718 21.390643 ( 0.0000, 0.0000, 0.0000) 11 O 5.146608 1.561207 21.401638 ( 0.0000, 0.0000, 0.0000) 12 O -0.005196 0.049487 25.811922 ( 0.0000, 0.0000, 0.0000) 13 O 4.431314 1.526807 24.653318 ( 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 3.192577 3.107852 20.173701 ( 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 0.015897 3.061362 23.359761 ( 0.0000, 0.0000, 0.0000) 23 O 3.187201 3.086281 22.738923 ( 0.0000, 0.0000, 0.0000) 24 O 1.240749 4.653243 21.410902 ( 0.0000, 0.0000, 0.0000) 25 O 5.147836 4.651657 21.415463 ( 0.0000, 0.0000, 0.0000) 26 O 0.010822 3.094031 25.709982 ( 0.0000, 0.0000, 0.0000) 27 O 4.431288 4.662376 24.610674 ( 0.0000, 0.0000, 0.0000) 28 O 1.975784 4.697627 24.686815 ( 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 3.197054 6.208691 20.178135 ( 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 0.008138 6.148514 23.359222 ( 0.0000, 0.0000, 0.0000) 38 O 3.186379 6.194048 22.725546 ( 0.0000, 0.0000, 0.0000) 39 O 1.252854 7.758399 21.411995 ( 0.0000, 0.0000, 0.0000) 40 O 5.137755 7.759754 21.411950 ( 0.0000, 0.0000, 0.0000) 41 O -0.196671 6.277490 25.889387 ( 0.0000, 0.0000, 0.0000) 42 O 4.437069 7.819808 24.517411 ( 0.0000, 0.0000, 0.0000) 43 O 1.971056 7.790310 24.588632 ( 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 -0.001951 -0.013637 21.414696 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190782 1.549878 21.454562 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214474 -0.009722 24.885044 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013978 1.488778 24.668510 ( 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 -0.002643 3.108444 21.398524 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196203 4.654061 21.460868 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206784 3.132917 24.838373 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014897 4.645965 24.609403 ( 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 -0.001417 6.219392 21.436270 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195886 7.767030 21.450508 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.210270 6.272608 24.815885 ( 0.0000, 0.0000, 0.0000) 70 O 3.335955 6.263189 26.514507 ( 0.0000, 0.0000, 0.0000) 71 O 3.207510 3.075614 26.540710 ( 0.0000, 0.0000, 0.0000) 72 O 3.229989 -0.064926 26.575764 ( 0.0000, 0.0000, 0.0000) 73 O 1.987366 1.524825 24.667355 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009445 7.825689 24.601657 ( 0.0000, 0.0000, 1.1000) 75 O 0.494374 6.240948 27.147468 ( 0.0000, 0.0000, 0.0000) 76 H -0.206116 6.597319 27.739175 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:40:07 -3.00 +inf -545.137462 3 1 +0.0003 iter: 2 01:41:04 -1.43 -1.68 -633.818576 36 1 +0.0001 iter: 3 01:42:00 -1.84 -1.21 -542.325400 35 1 +0.0001 iter: 4 01:42:57 -2.34 -1.99 -540.287757 4 1 +0.0001 iter: 5 01:43:54 -2.37 -2.33 -540.095227 4 1 +0.0001 iter: 6 01:44:50 -3.47 -2.30 -539.750346 3 1 +0.0001 iter: 7 01:45:47 -3.86 -2.88 -539.715029 3 1 +0.0001 iter: 8 01:46:44 -3.95 -3.15 -539.707201 3 1 +0.0002 iter: 9 01:47:40 -4.56 -3.10 -539.708102 3 1 +0.0002 iter: 10 01:48:37 -4.64 -3.27 -539.703811 2 1 +0.0002 iter: 11 01:49:34 -4.70 -3.22 -539.699778 3 1 +0.0002 iter: 12 01:50:30 -5.09 -3.73 -539.699630 2 1 +0.0002 iter: 13 01:51:27 -5.29 -3.74 -539.699201 2 1 +0.0002 iter: 14 01:52:24 -5.50 -3.84 -539.699521 2 1 +0.0002 iter: 15 01:53:21 -5.84 -3.77 -539.699116 2 1 +0.0002 iter: 16 01:54:17 -6.00 -3.91 -539.699057 2 1 +0.0002 iter: 17 01:55:14 -6.01 -3.98 -539.698734 2 1 +0.0001 iter: 18 01:56:11 -6.47 -4.11 -539.698692 2 1 +0.0001 Converged after 18 iterations. Dipole moment: (-54.123086, -47.786232, -0.100194) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000054) 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, 0.000002) 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, -0.000003) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000016) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000019) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000006) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000010) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000010) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000002) 72 O ( 0.000000, 0.000000, -0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000107) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.854634 Potential: -575.060631 External: +0.000000 XC: -398.135830 Entropy (-ST): -0.455219 Local: +24.870744 -------------------------- Free energy: -539.926301 Extrapolated: -539.698692 Dipole-layer corrected work functions: 5.704844, 6.008824 eV Spin contamination: 0.000116 electrons Fermi level: -5.85683 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92717 0.26775 -5.92717 0.26775 0 347 -5.91660 0.25590 -5.91660 0.25590 0 348 -5.89253 0.22376 -5.89252 0.22374 0 349 -5.80018 0.08119 -5.80018 0.08120 1 346 -5.92275 0.26297 -5.92276 0.26297 1 347 -5.87773 0.20100 -5.87773 0.20099 1 348 -5.85733 0.16749 -5.85733 0.16749 1 349 -5.82756 0.11922 -5.82756 0.11922 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00125 0.00380 -0.36390 1 O 0.00074 -0.00711 0.52038 2 O -0.46244 0.00641 -0.67340 3 O 0.46360 0.00448 -0.67388 4 O -0.00082 0.01396 -0.00134 5 O -0.02185 0.10291 0.37998 6 O -0.01262 0.00650 -0.02144 7 O 0.00984 0.00691 -0.03575 8 O 0.00228 -0.03862 0.02378 9 O -0.00129 -0.00122 -0.00490 10 O -0.00872 0.00593 -0.00562 11 O -0.00646 -0.00042 -0.00650 12 O 0.00493 -0.00928 -0.00444 13 O -0.02926 0.03422 -0.00874 14 O -0.00355 0.00905 -0.30855 15 O 0.00268 -0.01149 0.51265 16 O -0.46855 -0.00360 -0.68134 17 O 0.46784 -0.00515 -0.67857 18 O -0.00219 0.00050 -0.01295 19 O -0.00549 -0.00103 0.04881 20 O -0.00157 -0.01032 -0.04396 21 O 0.00051 -0.00583 -0.05334 22 O -0.00441 0.02512 0.01614 23 O 0.00217 0.00505 0.01440 24 O -0.00142 0.00354 -0.00316 25 O 0.00465 0.00048 0.00514 26 O -0.00699 -0.02580 -0.00723 27 O -0.00030 -0.02358 -0.01453 28 O -0.00339 0.00678 -0.00739 29 O -0.00345 -0.02916 -0.36150 30 O -0.00369 0.01934 0.50975 31 O -0.45659 -0.00420 -0.68872 32 O 0.45662 -0.00199 -0.68816 33 O -0.00282 -0.00936 -0.00501 34 O -0.01197 -0.17664 0.41050 35 O -0.01316 -0.00406 -0.03650 36 O 0.01253 -0.01311 -0.03947 37 O 0.00371 0.01448 0.01940 38 O -0.00427 0.00245 -0.00875 39 O -0.00818 0.00156 -0.00178 40 O 0.00101 0.00650 0.00268 41 O 0.07984 0.03557 0.11348 42 O -0.01238 -0.01405 -0.00864 43 O 0.04914 -0.00322 0.00296 44 O 0.00376 0.00043 1.36875 45 O 0.00120 0.00335 1.37246 46 O -0.00555 -0.00103 1.36253 47 Ru 0.00081 0.00165 1.69029 48 Ru -0.00692 -0.02592 -2.32040 49 Ru -0.00030 -0.01432 0.40149 50 Ru 0.01234 -0.06415 -0.40973 51 Ru -0.00646 -0.00783 -0.01614 52 Ru 0.00955 -0.01502 -0.01067 53 Ru -0.02858 -0.02238 -0.01856 54 Ru -0.01158 0.02742 0.03461 55 Ru 0.00094 -0.00056 1.66369 56 Ru 0.00231 0.01459 -2.31922 57 Ru -0.01544 0.01426 0.40634 58 Ru 0.00959 0.11397 -0.33450 59 Ru -0.01013 0.00367 -0.00904 60 Ru -0.00084 0.01691 0.00233 61 Ru 0.09217 -0.03067 0.01246 62 Ru -0.00036 -0.03510 -0.05052 63 Ru -0.00098 0.00359 1.70022 64 Ru 0.00184 0.01447 -2.29216 65 Ru 0.00277 -0.03549 0.43088 66 Ru 0.01429 -0.01679 -0.39771 67 Ru -0.00839 -0.01132 -0.00736 68 Ru -0.00305 -0.00489 0.01784 69 Ru -0.02809 0.06842 0.01942 70 O 0.00053 0.00516 0.00102 71 O 0.00624 -0.00445 -0.01405 72 O -0.00445 -0.00173 0.02756 73 O 0.02121 0.00107 -0.00858 74 Ni 0.01998 0.01069 -0.02123 75 O -0.12379 0.07601 -0.07390 76 H 0.05093 0.01199 -0.03534 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195768 -0.004099 20.180412 ( 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 0.019377 0.029217 23.308225 ( 0.0000, 0.0000, 0.0000) 9 O 3.188284 0.004671 22.680491 ( 0.0000, 0.0000, 0.0000) 10 O 1.243128 1.559672 21.390254 ( 0.0000, 0.0000, 0.0000) 11 O 5.146354 1.561403 21.400886 ( 0.0000, 0.0000, 0.0000) 12 O -0.005413 0.048362 25.810543 ( 0.0000, 0.0000, 0.0000) 13 O 4.432378 1.526910 24.653034 ( 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 3.192130 3.107837 20.173367 ( 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 0.016328 3.060762 23.360094 ( 0.0000, 0.0000, 0.0000) 23 O 3.186988 3.086688 22.739147 ( 0.0000, 0.0000, 0.0000) 24 O 1.240328 4.652896 21.411010 ( 0.0000, 0.0000, 0.0000) 25 O 5.147736 4.651705 21.415294 ( 0.0000, 0.0000, 0.0000) 26 O 0.010810 3.094318 25.710906 ( 0.0000, 0.0000, 0.0000) 27 O 4.432076 4.662988 24.610435 ( 0.0000, 0.0000, 0.0000) 28 O 1.975764 4.697513 24.687396 ( 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 3.197021 6.208749 20.178075 ( 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 0.008572 6.148694 23.359974 ( 0.0000, 0.0000, 0.0000) 38 O 3.185767 6.193841 22.725560 ( 0.0000, 0.0000, 0.0000) 39 O 1.252602 7.758734 21.412073 ( 0.0000, 0.0000, 0.0000) 40 O 5.137339 7.759968 21.411805 ( 0.0000, 0.0000, 0.0000) 41 O -0.194913 6.278908 25.890240 ( 0.0000, 0.0000, 0.0000) 42 O 4.437025 7.819736 24.517614 ( 0.0000, 0.0000, 0.0000) 43 O 1.972542 7.790427 24.588073 ( 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 -0.002238 -0.013598 21.414310 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190900 1.549702 21.454216 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214574 -0.009719 24.884450 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013767 1.489711 24.669268 ( 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 -0.002682 3.108275 21.398601 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196283 4.654468 21.460808 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208297 3.132783 24.838415 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014591 4.645719 24.609192 ( 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 -0.001553 6.219318 21.436111 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195685 7.766977 21.450562 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.210331 6.273383 24.815949 ( 0.0000, 0.0000, 0.0000) 70 O 3.336661 6.262153 26.514730 ( 0.0000, 0.0000, 0.0000) 71 O 3.207631 3.075922 26.540835 ( 0.0000, 0.0000, 0.0000) 72 O 3.229471 -0.064051 26.575963 ( 0.0000, 0.0000, 0.0000) 73 O 1.987467 1.525305 24.667532 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009819 7.825700 24.601318 ( 0.0000, 0.0000, 1.1000) 75 O 0.493124 6.242678 27.146295 ( 0.0000, 0.0000, 0.0000) 76 H -0.204568 6.599462 27.739072 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:58:42 -3.87 +inf -539.777868 2 1 +0.0001 iter: 2 01:59:40 -3.30 -2.60 -541.359746 2 1 +0.0000 iter: 3 02:00:38 -3.48 -2.03 -539.709805 2 1 +0.0001 iter: 4 02:01:35 -4.16 -3.16 -539.701437 3 1 +0.0001 iter: 5 02:02:33 -4.56 -3.46 -539.699134 2 1 +0.0001 iter: 6 02:03:31 -5.40 -3.76 -539.699651 2 1 +0.0001 iter: 7 02:04:29 -5.36 -3.72 -539.698902 3 1 +0.0001 iter: 8 02:05:26 -5.91 -3.62 -539.698862 2 1 +0.0001 iter: 9 02:06:24 -5.91 -3.85 -539.698845 3 1 +0.0001 iter: 10 02:07:22 -6.42 -4.10 -539.698820 2 1 +0.0001 Converged after 10 iterations. Dipole moment: (-54.209726, -47.846625, -0.099005) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000048) 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, 0.000002) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000003) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000016) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000019) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000010) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000004) 71 O ( 0.000000, 0.000000, -0.000003) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000096) 75 O ( 0.000000, 0.000000, -0.000002) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.886745 Potential: -574.116490 External: +0.000000 XC: -398.128434 Entropy (-ST): -0.455806 Local: +24.887262 -------------------------- Free energy: -539.926723 Extrapolated: -539.698820 Dipole-layer corrected work functions: 5.706342, 6.006714 eV Spin contamination: 0.000109 electrons Fermi level: -5.85653 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92747 0.26839 -5.92747 0.26838 0 347 -5.91538 0.25480 -5.91537 0.25480 0 348 -5.89336 0.22542 -5.89335 0.22540 0 349 -5.79962 0.08089 -5.79962 0.08089 1 346 -5.92129 0.26168 -5.92129 0.26168 1 347 -5.87817 0.20219 -5.87817 0.20218 1 348 -5.85641 0.16647 -5.85641 0.16647 1 349 -5.82769 0.11989 -5.82769 0.11989 No gap Forces in eV/Ang: 0 O -0.00123 0.00495 -0.35868 1 O 0.00106 -0.00681 0.52723 2 O -0.45896 0.00647 -0.68197 3 O 0.46020 0.00455 -0.68244 4 O -0.00589 0.02601 0.00077 5 O -0.02213 0.10286 0.37966 6 O -0.01042 0.00627 -0.02218 7 O 0.00758 0.00671 -0.03712 8 O 0.00151 -0.04968 0.00854 9 O -0.00238 -0.00012 0.01425 10 O -0.01422 0.00730 -0.01117 11 O -0.01622 0.00314 -0.01659 12 O 0.00471 -0.03017 -0.01274 13 O -0.03853 0.06400 0.00526 14 O -0.00363 0.00958 -0.30385 15 O 0.00331 -0.01150 0.51604 16 O -0.46491 -0.00363 -0.69006 17 O 0.46432 -0.00530 -0.68730 18 O -0.00657 -0.00457 -0.02437 19 O -0.00498 -0.00063 0.05070 20 O 0.00063 -0.01023 -0.04452 21 O -0.00187 -0.00585 -0.05476 22 O -0.00043 0.02833 0.04017 23 O -0.00348 0.01453 0.02779 24 O -0.00067 0.00770 -0.00298 25 O 0.00529 0.00718 0.00481 26 O -0.00662 -0.03749 -0.01191 27 O 0.00279 -0.03586 -0.00848 28 O -0.01023 0.00603 -0.00017 29 O -0.00317 -0.03031 -0.35666 30 O -0.00374 0.01891 0.51620 31 O -0.45308 -0.00424 -0.69761 32 O 0.45306 -0.00192 -0.69714 33 O -0.00530 -0.01032 -0.00259 34 O -0.01234 -0.17664 0.41385 35 O -0.01131 -0.00381 -0.03707 36 O 0.01065 -0.01292 -0.04035 37 O 0.00824 0.02178 0.03028 38 O -0.00758 -0.00150 -0.00353 39 O -0.01385 0.00468 -0.00252 40 O -0.00003 0.01072 -0.00372 41 O 0.06139 0.03672 0.24272 42 O -0.02984 -0.02012 -0.01000 43 O 0.09191 -0.00140 -0.00320 44 O 0.00401 0.00050 1.34437 45 O 0.00144 0.00354 1.34875 46 O -0.00547 -0.00137 1.33855 47 Ru 0.00086 0.00182 1.70438 48 Ru -0.00755 -0.02641 -2.33181 49 Ru -0.00194 -0.01337 0.39336 50 Ru 0.01326 -0.06393 -0.41475 51 Ru 0.00310 -0.00955 -0.00714 52 Ru -0.00405 -0.00634 -0.00693 53 Ru -0.02195 -0.02373 -0.01626 54 Ru 0.00903 -0.00017 -0.00939 55 Ru 0.00091 -0.00046 1.67734 56 Ru 0.00165 0.01511 -2.33130 57 Ru -0.01810 0.01363 0.40207 58 Ru 0.01005 0.11381 -0.33893 59 Ru -0.00472 0.00862 -0.01251 60 Ru -0.01014 0.00525 0.00917 61 Ru 0.04270 -0.02003 -0.00842 62 Ru 0.02607 -0.02997 -0.04799 63 Ru -0.00104 0.00325 1.71402 64 Ru 0.00167 0.01451 -2.30378 65 Ru 0.00314 -0.03459 0.42323 66 Ru 0.01466 -0.01699 -0.40267 67 Ru -0.00629 -0.01070 -0.00844 68 Ru -0.00668 0.00298 0.01441 69 Ru -0.02190 0.05168 0.00463 70 O 0.01398 -0.01227 -0.01441 71 O 0.00210 -0.00123 -0.02891 72 O -0.00923 0.01353 0.01586 73 O 0.03718 0.00836 0.00960 74 Ni 0.02352 0.01315 -0.01861 75 O -0.14192 0.12605 -0.17514 76 H 0.00603 0.05358 -0.01268 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195243 -0.003428 20.180860 ( 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 0.019864 0.028849 23.307845 ( 0.0000, 0.0000, 0.0000) 9 O 3.187911 0.005229 22.680797 ( 0.0000, 0.0000, 0.0000) 10 O 1.242817 1.559709 21.389602 ( 0.0000, 0.0000, 0.0000) 11 O 5.145866 1.561738 21.399721 ( 0.0000, 0.0000, 0.0000) 12 O -0.005472 0.046873 25.808031 ( 0.0000, 0.0000, 0.0000) 13 O 4.433028 1.527698 24.652753 ( 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 3.191546 3.107752 20.172632 ( 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 0.016866 3.060292 23.360960 ( 0.0000, 0.0000, 0.0000) 23 O 3.186727 3.087324 22.739538 ( 0.0000, 0.0000, 0.0000) 24 O 1.240057 4.652658 21.411153 ( 0.0000, 0.0000, 0.0000) 25 O 5.147712 4.651960 21.415245 ( 0.0000, 0.0000, 0.0000) 26 O 0.010518 3.094463 25.711770 ( 0.0000, 0.0000, 0.0000) 27 O 4.432496 4.663763 24.609873 ( 0.0000, 0.0000, 0.0000) 28 O 1.975528 4.697073 24.687786 ( 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 3.196890 6.208772 20.178173 ( 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 0.009061 6.149142 23.360943 ( 0.0000, 0.0000, 0.0000) 38 O 3.185141 6.193668 22.725462 ( 0.0000, 0.0000, 0.0000) 39 O 1.251986 7.759126 21.412192 ( 0.0000, 0.0000, 0.0000) 40 O 5.137150 7.760295 21.411559 ( 0.0000, 0.0000, 0.0000) 41 O -0.193038 6.280617 25.892412 ( 0.0000, 0.0000, 0.0000) 42 O 4.436620 7.819519 24.517605 ( 0.0000, 0.0000, 0.0000) 43 O 1.974843 7.790779 24.587239 ( 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 -0.002461 -0.013601 21.413990 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190957 1.549383 21.453665 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.214332 -0.009966 24.883908 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013497 1.490556 24.669830 ( 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 -0.002809 3.108193 21.398494 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196263 4.654961 21.460849 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210881 3.132389 24.837882 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014496 4.645432 24.608056 ( 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 -0.001820 6.219153 21.435667 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195467 7.767032 21.450711 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.210044 6.275108 24.815940 ( 0.0000, 0.0000, 0.0000) 70 O 3.337703 6.260846 26.514022 ( 0.0000, 0.0000, 0.0000) 71 O 3.207834 3.076185 26.540216 ( 0.0000, 0.0000, 0.0000) 72 O 3.228640 -0.062767 26.576016 ( 0.0000, 0.0000, 0.0000) 73 O 1.988286 1.526444 24.667821 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010466 7.825759 24.600561 ( 0.0000, 0.0000, 1.1000) 75 O 0.490972 6.245918 27.144290 ( 0.0000, 0.0000, 0.0000) 76 H -0.203242 6.602983 27.738983 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:09:51 -3.01 +inf -542.569805 3 1 +0.0000 iter: 2 02:10:48 -2.06 -1.93 -569.761034 4 1 +0.0000 iter: 3 02:11:44 -2.22 -1.40 -539.989939 4 1 +0.0000 iter: 4 02:12:41 -3.23 -2.46 -539.771959 3 1 +0.0000 iter: 5 02:13:38 -3.92 -2.79 -539.717041 3 1 +0.0001 iter: 6 02:14:34 -4.32 -3.12 -539.703988 3 1 +0.0001 iter: 7 02:15:31 -4.81 -3.28 -539.703391 3 1 +0.0001 iter: 8 02:16:27 -4.69 -3.27 -539.712460 2 1 +0.0001 iter: 9 02:17:24 -5.14 -3.11 -539.700521 2 1 +0.0001 iter: 10 02:18:21 -5.53 -3.45 -539.699788 2 1 +0.0001 iter: 11 02:19:17 -5.74 -3.59 -539.699194 2 1 +0.0001 iter: 12 02:20:14 -5.81 -3.73 -539.698914 2 1 +0.0001 iter: 13 02:21:10 -5.77 -3.83 -539.699278 2 1 +0.0000 iter: 14 02:22:07 -6.69 -3.82 -539.698926 2 1 -0.0000 iter: 15 02:23:04 -6.45 -3.96 -539.699188 2 1 -0.0000 iter: 16 02:24:00 -6.15 -3.96 -539.698944 2 1 -0.0000 iter: 17 02:24:57 -6.36 -4.16 -539.698811 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-54.331401, -47.916316, -0.096990) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000028) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, -0.000005) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 Ru ( 0.000000, 0.000000, -0.000008) 70 O ( 0.000000, 0.000000, -0.000006) 71 O ( 0.000000, 0.000000, -0.000003) 72 O ( 0.000000, 0.000000, -0.000004) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000034) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.877435 Potential: -574.960865 External: +0.000000 XC: -398.266004 Entropy (-ST): -0.455378 Local: +24.878312 -------------------------- Free energy: -539.926500 Extrapolated: -539.698811 Dipole-layer corrected work functions: 5.705476, 5.999734 eV Spin contamination: 0.000062 electrons Fermi level: -5.85260 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92287 0.26767 -5.92287 0.26767 0 347 -5.91193 0.25538 -5.91193 0.25538 0 348 -5.88875 0.22442 -5.88875 0.22442 0 349 -5.79581 0.08103 -5.79582 0.08103 1 346 -5.91786 0.26223 -5.91786 0.26223 1 347 -5.87405 0.20187 -5.87405 0.20187 1 348 -5.85300 0.16733 -5.85301 0.16734 1 349 -5.82392 0.12013 -5.82392 0.12013 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00155 0.00466 -0.35817 1 O 0.00137 -0.00621 0.52642 2 O -0.46025 0.00639 -0.67757 3 O 0.46166 0.00450 -0.67801 4 O 0.00206 0.01138 -0.01571 5 O -0.02344 0.10282 0.37173 6 O -0.01178 0.00593 -0.02277 7 O 0.00865 0.00638 -0.03948 8 O -0.00757 -0.03247 0.02413 9 O 0.00660 -0.01298 0.00641 10 O -0.00939 0.00578 -0.00077 11 O -0.01096 0.00062 0.00145 12 O 0.00917 0.00300 0.02354 13 O -0.06967 0.05747 -0.00160 14 O -0.00374 0.00987 -0.30393 15 O 0.00377 -0.01217 0.51560 16 O -0.46618 -0.00351 -0.68534 17 O 0.46577 -0.00518 -0.68250 18 O 0.00500 0.00386 -0.00503 19 O -0.00637 0.00094 0.05209 20 O -0.00108 -0.01013 -0.04428 21 O -0.00019 -0.00519 -0.05572 22 O -0.01726 0.05735 0.01509 23 O 0.01112 0.00336 0.00120 24 O 0.01526 0.01842 -0.00411 25 O 0.01212 -0.00027 0.01257 26 O -0.01263 -0.03010 -0.02354 27 O -0.02110 -0.04195 -0.01019 28 O -0.00132 0.01584 -0.01646 29 O -0.00297 -0.03042 -0.35657 30 O -0.00366 0.01902 0.51735 31 O -0.45464 -0.00429 -0.69297 32 O 0.45455 -0.00188 -0.69236 33 O -0.00551 -0.00918 -0.00194 34 O -0.01227 -0.17679 0.41037 35 O -0.01328 -0.00318 -0.03503 36 O 0.01272 -0.01265 -0.03904 37 O 0.00084 0.02693 0.00336 38 O 0.00958 0.00796 -0.01102 39 O -0.00984 -0.01019 -0.00253 40 O 0.00861 -0.00323 0.00135 41 O -0.03727 0.00881 0.03384 42 O -0.00966 -0.01782 -0.01306 43 O 0.02199 0.00443 -0.00075 44 O 0.00412 0.00041 1.35365 45 O 0.00196 0.00309 1.35703 46 O -0.00547 -0.00093 1.34675 47 Ru 0.00087 0.00205 1.70041 48 Ru -0.00831 -0.02584 -2.32517 49 Ru -0.00224 -0.01348 0.39833 50 Ru 0.01362 -0.06436 -0.41128 51 Ru -0.00314 -0.00189 -0.00315 52 Ru -0.01451 0.02146 0.01077 53 Ru 0.00059 0.02022 0.01893 54 Ru 0.03497 -0.02716 -0.01813 55 Ru 0.00087 -0.00044 1.67345 56 Ru 0.00104 0.01543 -2.32494 57 Ru -0.01897 0.01430 0.40102 58 Ru 0.01024 0.11369 -0.33545 59 Ru -0.00572 0.00653 -0.00644 60 Ru -0.01620 -0.01423 0.00484 61 Ru -0.00195 0.00460 0.01509 62 Ru 0.03329 -0.02051 -0.00418 63 Ru -0.00106 0.00293 1.71011 64 Ru 0.00173 0.01352 -2.29746 65 Ru 0.00328 -0.03367 0.42536 66 Ru 0.01461 -0.01603 -0.39819 67 Ru -0.00410 0.00224 0.01003 68 Ru -0.01150 0.00789 0.01637 69 Ru -0.00316 -0.00851 0.01534 70 O 0.00684 0.00083 -0.00845 71 O 0.01097 -0.00182 -0.03397 72 O 0.00106 0.00084 -0.01207 73 O 0.03449 -0.00694 -0.00522 74 Ni 0.02164 0.00793 -0.03345 75 O 0.03260 0.04026 -0.04596 76 H -0.04725 0.07172 0.01639 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195124 -0.003187 20.180819 ( 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 0.019849 0.028538 23.307813 ( 0.0000, 0.0000, 0.0000) 9 O 3.187839 0.005161 22.681353 ( 0.0000, 0.0000, 0.0000) 10 O 1.242580 1.559753 21.389331 ( 0.0000, 0.0000, 0.0000) 11 O 5.145472 1.561951 21.399344 ( 0.0000, 0.0000, 0.0000) 12 O -0.005114 0.046336 25.807550 ( 0.0000, 0.0000, 0.0000) 13 O 4.431536 1.528677 24.652973 ( 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 3.191498 3.107776 20.172225 ( 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 0.016543 3.060850 23.361668 ( 0.0000, 0.0000, 0.0000) 23 O 3.186953 3.087452 22.739394 ( 0.0000, 0.0000, 0.0000) 24 O 1.240580 4.653068 21.411147 ( 0.0000, 0.0000, 0.0000) 25 O 5.148030 4.652165 21.415529 ( 0.0000, 0.0000, 0.0000) 26 O 0.009885 3.094374 25.711212 ( 0.0000, 0.0000, 0.0000) 27 O 4.431577 4.663640 24.609420 ( 0.0000, 0.0000, 0.0000) 28 O 1.975073 4.696858 24.687460 ( 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 3.196745 6.208680 20.178444 ( 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 0.009023 6.149866 23.360640 ( 0.0000, 0.0000, 0.0000) 38 O 3.185407 6.193707 22.725620 ( 0.0000, 0.0000, 0.0000) 39 O 1.251595 7.758977 21.412276 ( 0.0000, 0.0000, 0.0000) 40 O 5.137466 7.760279 21.411449 ( 0.0000, 0.0000, 0.0000) 41 O -0.193900 6.280769 25.893370 ( 0.0000, 0.0000, 0.0000) 42 O 4.436327 7.819403 24.517670 ( 0.0000, 0.0000, 0.0000) 43 O 1.975125 7.790884 24.587125 ( 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 -0.002396 -0.013531 21.413956 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190535 1.549654 21.453511 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213982 -0.010102 24.884951 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014083 1.489799 24.668867 ( 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 -0.002941 3.108473 21.398296 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196001 4.654622 21.460939 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211129 3.132728 24.837156 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014823 4.645766 24.607524 ( 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 -0.001939 6.219202 21.435476 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195366 7.767253 21.451053 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209850 6.275327 24.815628 ( 0.0000, 0.0000, 0.0000) 70 O 3.338043 6.260739 26.513309 ( 0.0000, 0.0000, 0.0000) 71 O 3.208187 3.076117 26.539309 ( 0.0000, 0.0000, 0.0000) 72 O 3.228301 -0.062506 26.575102 ( 0.0000, 0.0000, 0.0000) 73 O 1.989111 1.527109 24.668085 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010864 7.825663 24.599719 ( 0.0000, 0.0000, 1.1000) 75 O 0.491119 6.247901 27.143166 ( 0.0000, 0.0000, 0.0000) 76 H -0.204132 6.605598 27.738958 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:27:28 -3.54 +inf -540.578241 3 1 -0.0000 iter: 2 02:28:24 -2.47 -2.15 -554.206326 3 1 +0.0000 iter: 3 02:29:21 -2.64 -1.50 -539.756831 3 1 -0.0000 iter: 4 02:30:18 -3.48 -2.81 -539.739891 3 1 -0.0000 iter: 5 02:31:15 -4.31 -2.87 -539.709877 2 1 -0.0000 iter: 6 02:32:11 -4.74 -3.27 -539.703917 3 1 -0.0000 iter: 7 02:33:08 -5.28 -3.21 -539.701201 2 1 -0.0000 iter: 8 02:34:05 -5.07 -3.44 -539.700510 2 1 -0.0000 iter: 9 02:35:02 -5.77 -3.69 -539.699673 2 1 -0.0000 iter: 10 02:35:58 -5.86 -3.56 -539.699205 2 1 -0.0000 iter: 11 02:36:55 -5.97 -4.02 -539.698976 2 1 -0.0000 iter: 12 02:37:52 -6.21 -4.12 -539.699030 2 1 +0.0000 Converged after 12 iterations. Dipole moment: (-54.311603, -47.893533, -0.096275) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 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, -0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 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, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000005) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, 0.000001) 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, 0.000005) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, -0.000002) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000033) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.620545 Potential: -574.658630 External: +0.000000 XC: -398.284453 Entropy (-ST): -0.455427 Local: +24.851222 -------------------------- Free energy: -539.926743 Extrapolated: -539.699030 Dipole-layer corrected work functions: 5.705065, 5.997154 eV Spin contamination: 0.000060 electrons Fermi level: -5.85111 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92078 0.26704 -5.92078 0.26704 0 347 -5.91117 0.25625 -5.91118 0.25626 0 348 -5.88634 0.22306 -5.88633 0.22305 0 349 -5.79494 0.08179 -5.79494 0.08179 1 346 -5.91724 0.26320 -5.91724 0.26321 1 347 -5.87170 0.20051 -5.87170 0.20051 1 348 -5.85202 0.16818 -5.85202 0.16819 1 349 -5.82222 0.11982 -5.82222 0.11982 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00156 0.00504 -0.35709 1 O 0.00107 -0.00687 0.52749 2 O -0.45804 0.00644 -0.67943 3 O 0.45948 0.00456 -0.67986 4 O 0.00413 0.00066 -0.02493 5 O -0.02275 0.10341 0.37383 6 O -0.01307 0.00587 -0.01864 7 O 0.00959 0.00620 -0.03520 8 O -0.00780 -0.00422 0.04542 9 O 0.00998 -0.03369 -0.01626 10 O 0.00399 -0.00071 0.00099 11 O -0.01143 0.00252 0.00395 12 O 0.01559 0.01530 0.05583 13 O -0.10717 0.05013 -0.00065 14 O -0.00397 0.00995 -0.30332 15 O 0.00331 -0.01211 0.51761 16 O -0.46409 -0.00361 -0.68690 17 O 0.46368 -0.00532 -0.68408 18 O 0.01001 0.00766 0.00523 19 O -0.00615 0.00233 0.05767 20 O -0.00208 -0.00965 -0.04058 21 O 0.00074 -0.00485 -0.05190 22 O -0.02929 0.07068 0.00042 23 O 0.01797 -0.00613 -0.02207 24 O 0.03668 0.02406 -0.00437 25 O 0.02783 -0.00765 0.01364 26 O -0.01998 -0.00484 -0.02767 27 O -0.05965 -0.04448 -0.01172 28 O -0.01512 0.01720 -0.01873 29 O -0.00338 -0.03108 -0.35566 30 O -0.00402 0.01963 0.51994 31 O -0.45242 -0.00425 -0.69462 32 O 0.45237 -0.00181 -0.69402 33 O -0.00525 -0.01009 -0.00067 34 O -0.01268 -0.17772 0.41054 35 O -0.01447 -0.00324 -0.03122 36 O 0.01380 -0.01261 -0.03541 37 O -0.00367 0.04783 -0.02053 38 O 0.01825 0.02104 0.00038 39 O -0.00307 -0.01824 -0.00059 40 O 0.01432 -0.01329 0.00197 41 O -0.03946 0.01028 -0.05653 42 O -0.00958 -0.01372 -0.01475 43 O -0.02716 0.00584 -0.00246 44 O 0.00401 0.00014 1.35520 45 O 0.00192 0.00304 1.35867 46 O -0.00554 -0.00065 1.34809 47 Ru 0.00085 0.00196 1.69468 48 Ru -0.00786 -0.02545 -2.31834 49 Ru -0.00168 -0.01226 0.40739 50 Ru 0.01363 -0.06473 -0.40243 51 Ru -0.01206 0.00011 -0.02093 52 Ru -0.00059 0.01048 0.00471 53 Ru 0.00466 0.03571 -0.01262 54 Ru 0.00913 0.01514 0.04641 55 Ru 0.00088 -0.00046 1.66771 56 Ru 0.00161 0.01478 -2.31758 57 Ru -0.01790 0.01397 0.40724 58 Ru 0.01051 0.11422 -0.32856 59 Ru -0.00744 -0.00100 -0.01026 60 Ru -0.00784 0.00220 -0.00622 61 Ru 0.00723 -0.00899 0.04713 62 Ru 0.01329 -0.04916 0.02763 63 Ru -0.00102 0.00312 1.70450 64 Ru 0.00201 0.01376 -2.29012 65 Ru 0.00325 -0.03446 0.43377 66 Ru 0.01476 -0.01525 -0.39250 67 Ru 0.00023 0.00442 0.00613 68 Ru -0.00999 0.00256 0.01281 69 Ru -0.00410 -0.00706 0.03150 70 O 0.00199 0.01450 0.00357 71 O 0.01968 -0.00056 -0.03499 72 O 0.00346 -0.01522 0.00902 73 O 0.00268 -0.01356 -0.00947 74 Ni 0.01509 0.00851 -0.02340 75 O 0.09027 0.03607 -0.01650 76 H 0.00010 0.04881 -0.03100 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194752 -0.002534 20.179920 ( 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 0.019542 0.027927 23.309019 ( 0.0000, 0.0000, 0.0000) 9 O 3.187782 0.003941 22.682749 ( 0.0000, 0.0000, 0.0000) 10 O 1.241987 1.559786 21.388280 ( 0.0000, 0.0000, 0.0000) 11 O 5.143688 1.562899 21.397920 ( 0.0000, 0.0000, 0.0000) 12 O -0.003288 0.044920 25.807542 ( 0.0000, 0.0000, 0.0000) 13 O 4.423094 1.533028 24.653779 ( 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 3.191603 3.108168 20.170690 ( 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 0.014585 3.064092 23.363942 ( 0.0000, 0.0000, 0.0000) 23 O 3.188315 3.087651 22.737919 ( 0.0000, 0.0000, 0.0000) 24 O 1.243727 4.655264 21.411096 ( 0.0000, 0.0000, 0.0000) 25 O 5.150006 4.652643 21.416961 ( 0.0000, 0.0000, 0.0000) 26 O 0.006660 3.094387 25.708148 ( 0.0000, 0.0000, 0.0000) 27 O 4.426417 4.662209 24.607308 ( 0.0000, 0.0000, 0.0000) 28 O 1.972841 4.696568 24.685747 ( 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 3.196019 6.208083 20.179434 ( 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 0.008574 6.154002 23.358387 ( 0.0000, 0.0000, 0.0000) 38 O 3.187536 6.194327 22.726656 ( 0.0000, 0.0000, 0.0000) 39 O 1.250168 7.757819 21.412757 ( 0.0000, 0.0000, 0.0000) 40 O 5.138993 7.759783 21.411004 ( 0.0000, 0.0000, 0.0000) 41 O -0.198363 6.280681 25.895121 ( 0.0000, 0.0000, 0.0000) 42 O 4.435176 7.819077 24.517787 ( 0.0000, 0.0000, 0.0000) 43 O 1.974596 7.791247 24.586375 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002397 -0.013114 21.413131 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188913 1.550951 21.452604 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212656 -0.009810 24.888489 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016364 1.487380 24.666409 ( 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 -0.003474 3.109439 21.397023 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194933 4.653330 21.460771 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211774 3.134082 24.835030 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.016085 4.646280 24.606302 ( 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 -0.002292 6.219497 21.434647 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194905 7.768037 21.452370 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209219 6.275579 24.814644 ( 0.0000, 0.0000, 0.0000) 70 O 3.339231 6.261088 26.510978 ( 0.0000, 0.0000, 0.0000) 71 O 3.210157 3.075771 26.535240 ( 0.0000, 0.0000, 0.0000) 72 O 3.227064 -0.062320 26.571561 ( 0.0000, 0.0000, 0.0000) 73 O 1.991901 1.529253 24.668793 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.012410 7.825212 24.596177 ( 0.0000, 0.0000, 1.1000) 75 O 0.493349 6.256849 27.137780 ( 0.0000, 0.0000, 0.0000) 76 H -0.207456 6.617501 27.737697 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:40:22 -2.78 +inf -540.516063 3 1 +0.0000 iter: 2 02:41:19 -2.32 -2.12 -551.762718 4 1 +0.0000 iter: 3 02:42:16 -2.53 -1.60 -539.881445 3 1 +0.0000 iter: 4 02:43:12 -3.10 -2.53 -539.727388 3 1 +0.0000 iter: 5 02:44:09 -3.53 -2.91 -539.700809 3 1 +0.0000 iter: 6 02:45:05 -4.41 -3.19 -539.703254 2 1 +0.0000 iter: 7 02:46:02 -4.53 -3.16 -539.695690 2 1 +0.0000 iter: 8 02:46:59 -5.21 -3.38 -539.694906 3 1 +0.0000 iter: 9 02:47:55 -5.33 -3.56 -539.694125 3 1 +0.0000 iter: 10 02:48:52 -5.37 -3.65 -539.694504 3 1 +0.0000 iter: 11 02:49:49 -6.03 -3.57 -539.693947 2 1 -0.0000 iter: 12 02:50:45 -5.96 -3.55 -539.694500 3 1 -0.0000 iter: 13 02:51:42 -5.82 -3.56 -539.694010 2 1 -0.0000 iter: 14 02:52:39 -5.64 -3.76 -539.693691 2 1 +0.0000 iter: 15 02:53:35 -5.66 -3.87 -539.693606 2 1 +0.0000 iter: 16 02:54:32 -5.84 -4.00 -539.693961 2 1 +0.0000 iter: 17 02:55:29 -5.76 -3.83 -539.693267 2 1 +0.0000 iter: 18 02:56:25 -6.58 -3.84 -539.693291 2 1 +0.0000 iter: 19 02:57:22 -6.78 -3.98 -539.693282 2 1 +0.0000 iter: 20 02:58:19 -7.13 -4.25 -539.693229 2 1 +0.0000 Converged after 20 iterations. Dipole moment: (-54.105023, -47.773512, -0.089902) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000005) 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, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 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, 0.000001) 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, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000004) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, -0.000002) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000036) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.381347 Potential: -575.266408 External: +0.000000 XC: -398.406988 Entropy (-ST): -0.455945 Local: +24.826793 -------------------------- Free energy: -539.921201 Extrapolated: -539.693229 Dipole-layer corrected work functions: 5.705730, 5.978484 eV Spin contamination: 0.000052 electrons Fermi level: -5.84211 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.91202 0.26730 -5.91202 0.26730 0 347 -5.90106 0.25492 -5.90106 0.25492 0 348 -5.87869 0.22505 -5.87868 0.22505 0 349 -5.78639 0.08235 -5.78639 0.08235 1 346 -5.90699 0.26182 -5.90699 0.26182 1 347 -5.86310 0.20115 -5.86310 0.20115 1 348 -5.84193 0.16637 -5.84193 0.16637 1 349 -5.81400 0.12101 -5.81400 0.12101 No gap Forces in eV/Ang: 0 O -0.00160 0.00711 -0.36003 1 O 0.00054 -0.00791 0.52654 2 O -0.45923 0.00647 -0.67846 3 O 0.46073 0.00445 -0.67887 4 O -0.00296 -0.01305 -0.00902 5 O -0.02217 0.10381 0.36560 6 O -0.01189 0.00545 -0.02558 7 O 0.00767 0.00586 -0.04136 8 O -0.00843 0.01674 -0.02358 9 O 0.01141 0.00479 -0.05229 10 O 0.00377 0.00838 0.02374 11 O 0.00883 -0.00277 0.01813 12 O 0.00019 0.00259 0.04227 13 O 0.13533 -0.05247 -0.02171 14 O -0.00388 0.00761 -0.30610 15 O 0.00243 -0.01108 0.51877 16 O -0.46520 -0.00373 -0.68601 17 O 0.46465 -0.00509 -0.68309 18 O 0.00793 0.01159 0.01722 19 O -0.00327 0.00927 0.04566 20 O -0.00051 -0.00684 -0.04497 21 O -0.00048 -0.00331 -0.05808 22 O 0.00373 0.02048 -0.08363 23 O -0.01676 -0.01513 -0.01682 24 O -0.03801 -0.01186 0.00906 25 O -0.02342 -0.00177 -0.01045 26 O -0.01154 -0.01243 -0.01385 27 O 0.07362 0.00029 -0.00805 28 O 0.02073 0.04648 -0.01051 29 O -0.00323 -0.03041 -0.35865 30 O -0.00445 0.01919 0.51590 31 O -0.45345 -0.00434 -0.69348 32 O 0.45367 -0.00189 -0.69285 33 O 0.00730 0.00427 -0.00823 34 O -0.01479 -0.18202 0.39833 35 O -0.01520 -0.00489 -0.03344 36 O 0.01362 -0.01373 -0.03921 37 O -0.00136 0.00252 0.02329 38 O -0.00128 0.00681 -0.01966 39 O 0.03280 0.01639 -0.00480 40 O -0.02760 0.00549 -0.00081 41 O -0.07658 0.02529 -0.20537 42 O 0.01621 0.01922 -0.01440 43 O -0.02258 0.01118 -0.01141 44 O 0.00362 -0.00056 1.34765 45 O 0.00106 0.00397 1.35137 46 O -0.00657 -0.00067 1.34097 47 Ru 0.00083 0.00256 1.70185 48 Ru -0.00724 -0.02582 -2.32883 49 Ru -0.00054 -0.01203 0.39421 50 Ru 0.01415 -0.06703 -0.41870 51 Ru -0.03343 0.01224 0.00321 52 Ru 0.02195 -0.05346 0.03056 53 Ru 0.01548 0.05034 -0.35084 54 Ru -0.10460 0.12467 0.05329 55 Ru 0.00090 -0.00087 1.67521 56 Ru 0.00341 0.01390 -2.32745 57 Ru -0.01556 0.01369 0.37986 58 Ru 0.01089 0.11673 -0.34324 59 Ru 0.01782 -0.01098 0.05079 60 Ru 0.06422 0.05411 -0.00004 61 Ru -0.07993 0.00764 -0.01667 62 Ru -0.10242 -0.01234 0.02202 63 Ru -0.00122 0.00297 1.71151 64 Ru 0.00288 0.01499 -2.29935 65 Ru 0.00427 -0.03466 0.43967 66 Ru 0.01617 -0.01718 -0.40708 67 Ru 0.01898 -0.01641 -0.00565 68 Ru 0.00052 -0.00670 -0.00895 69 Ru -0.02909 -0.01174 -0.05493 70 O 0.00393 0.00658 0.08000 71 O 0.00102 0.03035 0.05643 72 O 0.01036 -0.04186 0.33150 73 O -0.10260 -0.06367 -0.03108 74 Ni -0.05031 -0.01642 0.02654 75 O -0.18941 0.12022 0.36364 76 H 0.25484 -0.06036 -0.20694 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194942 -0.003021 20.180347 ( 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 0.019669 0.028278 23.308616 ( 0.0000, 0.0000, 0.0000) 9 O 3.187843 0.004586 22.681502 ( 0.0000, 0.0000, 0.0000) 10 O 1.242331 1.559808 21.388931 ( 0.0000, 0.0000, 0.0000) 11 O 5.144710 1.562383 21.398732 ( 0.0000, 0.0000, 0.0000) 12 O -0.004335 0.045826 25.807835 ( 0.0000, 0.0000, 0.0000) 13 O 4.428386 1.530464 24.653055 ( 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 3.191584 3.108108 20.171700 ( 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 0.015635 3.062518 23.362180 ( 0.0000, 0.0000, 0.0000) 23 O 3.187566 3.087501 22.738486 ( 0.0000, 0.0000, 0.0000) 24 O 1.241801 4.653976 21.411252 ( 0.0000, 0.0000, 0.0000) 25 O 5.148845 4.652267 21.416244 ( 0.0000, 0.0000, 0.0000) 26 O 0.008141 3.094229 25.709737 ( 0.0000, 0.0000, 0.0000) 27 O 4.429870 4.662941 24.608148 ( 0.0000, 0.0000, 0.0000) 28 O 1.974211 4.697098 24.686529 ( 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 3.196423 6.208400 20.178864 ( 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 0.008810 6.151761 23.359804 ( 0.0000, 0.0000, 0.0000) 38 O 3.186610 6.194040 22.725881 ( 0.0000, 0.0000, 0.0000) 39 O 1.251112 7.758485 21.412572 ( 0.0000, 0.0000, 0.0000) 40 O 5.137942 7.760034 21.411337 ( 0.0000, 0.0000, 0.0000) 41 O -0.195618 6.280752 25.893392 ( 0.0000, 0.0000, 0.0000) 42 O 4.435898 7.819311 24.517821 ( 0.0000, 0.0000, 0.0000) 43 O 1.974751 7.791105 24.586758 ( 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 -0.002661 -0.013260 21.413591 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189898 1.550330 21.453165 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213458 -0.009635 24.885227 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014913 1.489216 24.668664 ( 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 -0.003091 3.108854 21.397916 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195825 4.654215 21.460787 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211193 3.133543 24.836753 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015089 4.645779 24.607019 ( 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 -0.002053 6.219273 21.435120 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195076 7.767515 21.451776 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209599 6.275420 24.815404 ( 0.0000, 0.0000, 0.0000) 70 O 3.338668 6.260953 26.512835 ( 0.0000, 0.0000, 0.0000) 71 O 3.209200 3.076107 26.537550 ( 0.0000, 0.0000, 0.0000) 72 O 3.227690 -0.062623 26.574814 ( 0.0000, 0.0000, 0.0000) 73 O 1.989845 1.527638 24.668103 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.011449 7.825385 24.598164 ( 0.0000, 0.0000, 1.1000) 75 O 0.491565 6.251962 27.141372 ( 0.0000, 0.0000, 0.0000) 76 H -0.204788 6.611225 27.737957 ( 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 03:00:48 -3.08 +inf -540.535356 2 1 +0.0000 iter: 2 03:01:45 -2.45 -2.15 -553.877870 3 1 +0.0000 iter: 3 03:02:42 -2.64 -1.51 -539.726096 3 1 +0.0000 iter: 4 03:03:38 -3.48 -2.93 -539.709769 3 1 +0.0000 iter: 5 03:04:35 -4.20 -3.17 -539.702816 2 1 +0.0000 iter: 6 03:05:31 -4.68 -3.43 -539.700862 3 1 +0.0000 iter: 7 03:06:28 -5.10 -3.53 -539.700234 2 1 +0.0000 iter: 8 03:07:24 -5.23 -3.61 -539.699953 2 1 +0.0000 iter: 9 03:08:21 -5.95 -3.67 -539.699440 2 1 +0.0000 iter: 10 03:09:17 -5.94 -3.60 -539.699429 2 1 +0.0000 iter: 11 03:10:14 -6.05 -3.80 -539.699260 2 1 +0.0000 iter: 12 03:11:11 -6.04 -3.83 -539.699164 2 1 +0.0000 iter: 13 03:12:07 -5.61 -3.95 -539.699034 3 1 +0.0000 iter: 14 03:13:04 -5.66 -3.98 -539.698806 2 1 +0.0000 iter: 15 03:14:00 -6.12 -3.96 -539.699323 2 1 +0.0000 iter: 16 03:14:57 -6.16 -3.86 -539.699028 2 1 +0.0000 iter: 17 03:15:53 -6.11 -4.03 -539.698944 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-54.180877, -47.842269, -0.094767) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000009) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000006) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, -0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000027) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.231958 Potential: -575.234550 External: +0.000000 XC: -398.335262 Entropy (-ST): -0.455849 Local: +24.866834 -------------------------- Free energy: -539.926869 Extrapolated: -539.698944 Dipole-layer corrected work functions: 5.702644, 5.990159 eV Spin contamination: 0.000041 electrons Fermi level: -5.84640 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.91564 0.26659 -5.91564 0.26659 0 347 -5.90646 0.25624 -5.90646 0.25624 0 348 -5.88154 0.22293 -5.88154 0.22293 0 349 -5.79078 0.08248 -5.79078 0.08248 1 346 -5.91265 0.26334 -5.91265 0.26334 1 347 -5.86674 0.20011 -5.86674 0.20011 1 348 -5.84695 0.16758 -5.84695 0.16758 1 349 -5.81766 0.12005 -5.81766 0.12005 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00139 0.00475 -0.35774 1 O 0.00118 -0.00736 0.52314 2 O -0.45893 0.00656 -0.67651 3 O 0.46035 0.00457 -0.67690 4 O 0.00289 -0.00597 -0.01312 5 O -0.02329 0.10344 0.37125 6 O -0.01108 0.00578 -0.01900 7 O 0.00736 0.00624 -0.03523 8 O -0.00307 -0.00769 -0.00346 9 O 0.00926 -0.00281 -0.02367 10 O 0.00096 0.00734 0.00599 11 O 0.00566 -0.00369 0.00968 12 O 0.01378 0.01890 0.05047 13 O 0.04622 -0.01232 0.00145 14 O -0.00385 0.00892 -0.30375 15 O 0.00320 -0.01175 0.51411 16 O -0.46491 -0.00375 -0.68431 17 O 0.46444 -0.00521 -0.68132 18 O 0.00732 0.00548 0.01589 19 O -0.00580 0.00204 0.04909 20 O 0.00016 -0.00902 -0.04292 21 O -0.00163 -0.00416 -0.05304 22 O -0.00675 0.02231 -0.03371 23 O 0.00265 -0.01311 0.00437 24 O -0.01735 0.00003 -0.00267 25 O -0.01581 -0.00658 -0.00088 26 O 0.00632 -0.00947 -0.01659 27 O 0.02779 -0.02053 0.00109 28 O 0.03273 0.02670 -0.00305 29 O -0.00298 -0.02981 -0.35597 30 O -0.00391 0.01962 0.51424 31 O -0.45339 -0.00434 -0.69190 32 O 0.45342 -0.00191 -0.69120 33 O -0.00265 0.00120 -0.00748 34 O -0.01258 -0.17846 0.40582 35 O -0.01269 -0.00335 -0.03307 36 O 0.01183 -0.01322 -0.03768 37 O 0.00346 0.00687 -0.00221 38 O -0.00388 0.00631 -0.01451 39 O 0.00963 -0.00203 -0.00247 40 O -0.00786 -0.00231 0.00576 41 O -0.03981 -0.01054 -0.10450 42 O 0.01662 0.00103 -0.02298 43 O -0.02448 0.00401 -0.00865 44 O 0.00393 0.00003 1.36208 45 O 0.00154 0.00334 1.36664 46 O -0.00625 -0.00076 1.35587 47 Ru 0.00077 0.00213 1.70218 48 Ru -0.00772 -0.02541 -2.31784 49 Ru -0.00170 -0.01148 0.40960 50 Ru 0.01391 -0.06482 -0.40471 51 Ru -0.00727 -0.01326 -0.01363 52 Ru 0.00058 -0.00478 -0.00007 53 Ru -0.00873 0.04476 -0.02557 54 Ru -0.00695 0.03375 0.02482 55 Ru 0.00078 -0.00060 1.67464 56 Ru 0.00205 0.01493 -2.31628 57 Ru -0.01779 0.01370 0.40547 58 Ru 0.01132 0.11394 -0.33130 59 Ru -0.00770 0.00316 -0.00562 60 Ru -0.00287 0.01132 0.00081 61 Ru 0.00117 -0.02048 -0.01801 62 Ru 0.00347 -0.04450 0.02009 63 Ru -0.00120 0.00308 1.71184 64 Ru 0.00227 0.01370 -2.28854 65 Ru 0.00159 -0.03526 0.43887 66 Ru 0.01555 -0.01629 -0.39365 67 Ru 0.00761 0.01623 0.00935 68 Ru -0.00891 -0.00096 0.00846 69 Ru -0.01438 0.00624 -0.00174 70 O -0.00940 0.01746 0.01568 71 O 0.00716 -0.00380 0.01183 72 O 0.00808 -0.01570 0.05902 73 O -0.02618 -0.03209 -0.00166 74 Ni -0.00132 -0.00090 -0.00011 75 O -0.02770 0.03871 0.11337 76 H 0.07317 -0.01307 -0.06293 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195094 -0.003440 20.180342 ( 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 0.019707 0.028195 23.308408 ( 0.0000, 0.0000, 0.0000) 9 O 3.187977 0.004768 22.680970 ( 0.0000, 0.0000, 0.0000) 10 O 1.242469 1.559878 21.389211 ( 0.0000, 0.0000, 0.0000) 11 O 5.145235 1.562111 21.399178 ( 0.0000, 0.0000, 0.0000) 12 O -0.004608 0.046502 25.808831 ( 0.0000, 0.0000, 0.0000) 13 O 4.430707 1.529160 24.653012 ( 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 3.191685 3.108123 20.172384 ( 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 0.015903 3.061990 23.361224 ( 0.0000, 0.0000, 0.0000) 23 O 3.187384 3.087187 22.738727 ( 0.0000, 0.0000, 0.0000) 24 O 1.240911 4.653535 21.411244 ( 0.0000, 0.0000, 0.0000) 25 O 5.148180 4.652042 21.415976 ( 0.0000, 0.0000, 0.0000) 26 O 0.008882 3.094115 25.710122 ( 0.0000, 0.0000, 0.0000) 27 O 4.431339 4.662982 24.608646 ( 0.0000, 0.0000, 0.0000) 28 O 1.975213 4.697533 24.686907 ( 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 3.196534 6.208590 20.178579 ( 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 0.008944 6.150849 23.360144 ( 0.0000, 0.0000, 0.0000) 38 O 3.186173 6.193971 22.725587 ( 0.0000, 0.0000, 0.0000) 39 O 1.251567 7.758639 21.412503 ( 0.0000, 0.0000, 0.0000) 40 O 5.137494 7.760073 21.411586 ( 0.0000, 0.0000, 0.0000) 41 O -0.195033 6.280244 25.892239 ( 0.0000, 0.0000, 0.0000) 42 O 4.436458 7.819459 24.517560 ( 0.0000, 0.0000, 0.0000) 43 O 1.974331 7.790976 24.586939 ( 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 -0.002680 -0.013630 21.413572 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190152 1.550359 21.453190 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213470 -0.009197 24.884809 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014846 1.489818 24.669422 ( 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 -0.003123 3.108775 21.397934 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195855 4.654419 21.460799 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210935 3.133103 24.837173 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015240 4.644920 24.607450 ( 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 -0.001898 6.219504 21.435491 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194996 7.767309 21.451807 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209774 6.275371 24.815742 ( 0.0000, 0.0000, 0.0000) 70 O 3.338245 6.261161 26.513456 ( 0.0000, 0.0000, 0.0000) 71 O 3.208900 3.076019 26.538317 ( 0.0000, 0.0000, 0.0000) 72 O 3.228009 -0.062836 26.575923 ( 0.0000, 0.0000, 0.0000) 73 O 1.988802 1.526671 24.668089 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.011244 7.825496 24.598976 ( 0.0000, 0.0000, 1.1000) 75 O 0.491242 6.249767 27.142961 ( 0.0000, 0.0000, 0.0000) 76 H -0.203809 6.608338 27.738033 ( 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 03:18:23 -3.32 +inf -541.551194 3 1 +0.0000 iter: 2 03:19:20 -1.92 -1.92 -573.165667 4 1 +0.0001 iter: 3 03:20:17 -2.24 -1.37 -540.243250 4 1 +0.0000 iter: 4 03:21:13 -2.86 -2.31 -539.821483 2 1 +0.0000 iter: 5 03:22:09 -3.09 -2.64 -539.715655 3 1 +0.0000 iter: 6 03:23:06 -4.14 -2.98 -539.709747 3 1 +0.0000 iter: 7 03:24:02 -4.28 -3.24 -539.701514 3 1 +0.0001 iter: 8 03:24:59 -5.07 -3.42 -539.701112 2 1 +0.0001 iter: 9 03:25:55 -5.21 -3.69 -539.700567 2 1 +0.0001 iter: 10 03:26:52 -5.48 -3.60 -539.700613 2 1 +0.0001 iter: 11 03:27:49 -5.79 -3.75 -539.700097 2 1 +0.0001 iter: 12 03:28:45 -6.17 -3.90 -539.700037 2 1 +0.0000 iter: 13 03:29:42 -6.30 -3.91 -539.699691 2 1 +0.0000 iter: 14 03:30:38 -6.58 -4.05 -539.699883 2 1 +0.0000 Converged after 14 iterations. Dipole moment: (-54.254079, -47.844443, -0.097339) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000039) 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, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000042) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.341405 Potential: -575.381897 External: +0.000000 XC: -398.301149 Entropy (-ST): -0.455326 Local: +24.869422 -------------------------- Free energy: -539.927546 Extrapolated: -539.699883 Dipole-layer corrected work functions: 5.706801, 6.002118 eV Spin contamination: 0.000036 electrons Fermi level: -5.85446 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92379 0.26668 -5.92379 0.26668 0 347 -5.91487 0.25666 -5.91487 0.25666 0 348 -5.88955 0.22286 -5.88954 0.22284 0 349 -5.79854 0.08210 -5.79854 0.08210 1 346 -5.92106 0.26373 -5.92106 0.26373 1 347 -5.87493 0.20031 -5.87492 0.20030 1 348 -5.85543 0.16828 -5.85543 0.16828 1 349 -5.82556 0.11980 -5.82556 0.11980 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00137 0.00485 -0.37827 1 O 0.00112 -0.00721 0.52374 2 O -0.46211 0.00652 -0.67748 3 O 0.46351 0.00456 -0.67783 4 O 0.00447 -0.01349 -0.01753 5 O -0.02330 0.10204 0.36886 6 O -0.01297 0.00607 -0.02083 7 O 0.00943 0.00672 -0.03650 8 O -0.00457 -0.01317 0.00411 9 O 0.00718 0.00023 -0.02173 10 O 0.00147 0.01191 0.00942 11 O 0.01386 -0.01353 0.01505 12 O 0.00666 0.03121 0.04920 13 O 0.06464 -0.04566 -0.02137 14 O -0.00363 0.00903 -0.32357 15 O 0.00327 -0.01203 0.51672 16 O -0.46813 -0.00364 -0.68498 17 O 0.46766 -0.00524 -0.68211 18 O 0.00773 0.00525 0.02293 19 O -0.00590 0.00273 0.04517 20 O -0.00141 -0.00902 -0.04253 21 O 0.00004 -0.00457 -0.05426 22 O -0.00066 0.01483 -0.05723 23 O -0.00163 -0.02104 -0.00024 24 O -0.03272 -0.00428 -0.00742 25 O -0.02886 -0.00916 -0.00542 26 O 0.01392 -0.02145 -0.00647 27 O 0.05271 -0.01395 -0.00260 28 O 0.04771 0.02645 -0.01180 29 O -0.00335 -0.03038 -0.37663 30 O -0.00399 0.01962 0.51444 31 O -0.45638 -0.00434 -0.69244 32 O 0.45646 -0.00189 -0.69183 33 O 0.00062 0.00245 -0.01311 34 O -0.01371 -0.17803 0.40104 35 O -0.01457 -0.00383 -0.03420 36 O 0.01359 -0.01319 -0.03854 37 O 0.00345 -0.02340 -0.00602 38 O -0.00667 0.00607 -0.02963 39 O 0.01568 -0.00096 -0.00802 40 O -0.01086 0.00377 0.00217 41 O -0.08585 0.02379 -0.16240 42 O 0.02801 0.00872 -0.02095 43 O -0.02875 -0.00025 -0.00198 44 O 0.00375 0.00046 1.37366 45 O 0.00134 0.00314 1.37632 46 O -0.00572 -0.00099 1.36663 47 Ru 0.00079 0.00193 1.66643 48 Ru -0.00771 -0.02527 -2.32191 49 Ru -0.00165 -0.01384 0.41002 50 Ru 0.01427 -0.06507 -0.40843 51 Ru -0.00843 0.01209 -0.00121 52 Ru -0.00492 -0.01286 0.00478 53 Ru 0.01108 0.00471 -0.02105 54 Ru -0.02544 -0.02075 0.00814 55 Ru 0.00076 -0.00066 1.63963 56 Ru 0.00195 0.01492 -2.32106 57 Ru -0.01764 0.01440 0.40314 58 Ru 0.01083 0.11457 -0.33207 59 Ru 0.00228 -0.00026 0.00571 60 Ru 0.00941 0.00767 -0.00573 61 Ru 0.00778 0.01864 -0.01953 62 Ru -0.01717 0.02863 0.00194 63 Ru -0.00104 0.00341 1.67648 64 Ru 0.00211 0.01355 -2.29325 65 Ru 0.00333 -0.03402 0.44195 66 Ru 0.01541 -0.01692 -0.39807 67 Ru -0.00504 -0.00981 -0.00191 68 Ru -0.00223 0.00455 -0.01244 69 Ru -0.00914 0.00347 0.00085 70 O -0.00870 0.02206 0.02696 71 O 0.00085 0.00275 0.03201 72 O 0.01305 -0.02694 0.06306 73 O -0.03000 -0.04442 -0.02368 74 Ni -0.00282 -0.00153 -0.00149 75 O 0.00894 0.02151 0.22166 76 H 0.00650 0.01272 -0.01110 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195525 -0.005641 20.180402 ( 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 0.020528 0.027050 23.307242 ( 0.0000, 0.0000, 0.0000) 9 O 3.188857 0.006779 22.677158 ( 0.0000, 0.0000, 0.0000) 10 O 1.243165 1.560186 21.390264 ( 0.0000, 0.0000, 0.0000) 11 O 5.147852 1.561013 21.400763 ( 0.0000, 0.0000, 0.0000) 12 O -0.006099 0.049171 25.814417 ( 0.0000, 0.0000, 0.0000) 13 O 4.446171 1.522434 24.653010 ( 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 3.191910 3.108586 20.175907 ( 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 0.017323 3.058680 23.355661 ( 0.0000, 0.0000, 0.0000) 23 O 3.186660 3.085867 22.740478 ( 0.0000, 0.0000, 0.0000) 24 O 1.235478 4.650710 21.411437 ( 0.0000, 0.0000, 0.0000) 25 O 5.144217 4.650680 21.414498 ( 0.0000, 0.0000, 0.0000) 26 O 0.012670 3.094175 25.712946 ( 0.0000, 0.0000, 0.0000) 27 O 4.440955 4.663260 24.610868 ( 0.0000, 0.0000, 0.0000) 28 O 1.981462 4.700823 24.689737 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196950 6.210021 20.176771 ( 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 0.010489 6.146898 23.362712 ( 0.0000, 0.0000, 0.0000) 38 O 3.182674 6.193351 22.723972 ( 0.0000, 0.0000, 0.0000) 39 O 1.253819 7.759696 21.412422 ( 0.0000, 0.0000, 0.0000) 40 O 5.134203 7.760087 21.413337 ( 0.0000, 0.0000, 0.0000) 41 O -0.190093 6.277422 25.884997 ( 0.0000, 0.0000, 0.0000) 42 O 4.439876 7.820241 24.515428 ( 0.0000, 0.0000, 0.0000) 43 O 1.972722 7.790666 24.586965 ( 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 -0.003551 -0.017139 21.411912 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191915 1.550639 21.452225 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212359 -0.003644 24.881187 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014968 1.497157 24.676251 ( 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 -0.004037 3.108455 21.397371 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195676 4.656633 21.460891 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212133 3.128500 24.839291 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.016351 4.635098 24.610327 ( 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 -0.000515 6.222249 21.438201 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193680 7.765989 21.453478 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.210562 6.276439 24.818209 ( 0.0000, 0.0000, 0.0000) 70 O 3.336611 6.261042 26.517018 ( 0.0000, 0.0000, 0.0000) 71 O 3.208104 3.075493 26.542141 ( 0.0000, 0.0000, 0.0000) 72 O 3.228896 -0.062632 26.584122 ( 0.0000, 0.0000, 0.0000) 73 O 1.982740 1.521600 24.668951 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010882 7.826029 24.603201 ( 0.0000, 0.0000, 1.1000) 75 O 0.487639 6.239420 27.150070 ( 0.0000, 0.0000, 0.0000) 76 H -0.194288 6.593999 27.737350 ( 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 03:33:08 -2.20 +inf -545.435243 3 1 +0.0001 iter: 2 03:34:05 -1.39 -1.68 -636.034003 36 1 +0.0000 iter: 3 03:35:01 -1.69 -1.21 -542.128621 34 1 +0.0000 iter: 4 03:35:58 -2.19 -2.00 -540.112192 4 1 +0.0000 iter: 5 03:36:54 -2.35 -2.37 -539.928965 4 1 +0.0000 iter: 6 03:37:51 -3.46 -2.39 -539.718237 3 1 +0.0000 iter: 7 03:38:47 -3.78 -2.87 -539.690020 3 1 +0.0000 iter: 8 03:39:44 -3.96 -3.10 -539.685596 3 1 +0.0000 iter: 9 03:40:40 -4.62 -3.07 -539.691072 3 1 +0.0001 iter: 10 03:41:37 -4.60 -3.06 -539.683991 3 1 +0.0001 iter: 11 03:42:33 -4.57 -3.09 -539.679001 2 1 +0.0001 iter: 12 03:43:30 -4.83 -3.40 -539.678899 2 1 +0.0001 iter: 13 03:44:27 -4.80 -3.41 -539.677933 3 1 +0.0001 iter: 14 03:45:23 -4.70 -3.55 -539.677650 3 1 +0.0001 iter: 15 03:46:20 -4.87 -3.64 -539.680234 3 1 +0.0001 iter: 16 03:47:16 -5.09 -3.35 -539.677181 3 1 +0.0001 iter: 17 03:48:13 -5.47 -3.76 -539.677041 2 1 +0.0001 iter: 18 03:49:09 -5.58 -3.84 -539.676729 2 1 +0.0001 iter: 19 03:50:05 -5.72 -3.93 -539.676622 2 1 +0.0001 iter: 20 03:51:02 -6.00 -3.99 -539.676999 2 1 +0.0001 iter: 21 03:51:59 -6.44 -3.83 -539.676617 1 1 +0.0001 iter: 22 03:52:55 -6.58 -4.07 -539.676716 2 1 +0.0001 Converged after 22 iterations. Dipole moment: (-54.786800, -48.042054, -0.106725) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000084) 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, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 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, 0.000001) 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, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000006) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000006) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000009) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000006) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 Ru ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, 0.000003) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000003) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000043) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +407.413002 Potential: -573.701365 External: +0.000000 XC: -398.065875 Entropy (-ST): -0.456581 Local: +24.905813 -------------------------- Free energy: -539.905007 Extrapolated: -539.676716 Dipole-layer corrected work functions: 5.702295, 6.026091 eV Spin contamination: 0.000026 electrons Fermi level: -5.86419 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.93406 0.26725 -5.93405 0.26724 0 347 -5.92423 0.25622 -5.92423 0.25622 0 348 -5.90027 0.22431 -5.90026 0.22430 0 349 -5.80765 0.08133 -5.80765 0.08133 1 346 -5.92984 0.26266 -5.92983 0.26266 1 347 -5.88649 0.20323 -5.88649 0.20322 1 348 -5.86482 0.16771 -5.86482 0.16771 1 349 -5.83461 0.11875 -5.83460 0.11874 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00160 0.00429 -0.35599 1 O 0.00095 -0.00678 0.52556 2 O -0.46179 0.00679 -0.67196 3 O 0.46299 0.00490 -0.67258 4 O 0.00574 0.03032 -0.01660 5 O -0.02677 0.09294 0.36173 6 O -0.01695 0.00872 -0.01304 7 O 0.01407 0.00969 -0.02979 8 O 0.00117 0.02912 0.10711 9 O -0.01820 -0.04343 0.07851 10 O -0.02935 -0.01890 -0.02616 11 O -0.02280 -0.02089 -0.02213 12 O 0.02782 0.07425 -0.02111 13 O -0.44618 0.16634 0.02872 14 O -0.00410 0.01110 -0.30156 15 O 0.00379 -0.01410 0.51192 16 O -0.46752 -0.00361 -0.68014 17 O 0.46694 -0.00537 -0.67716 18 O 0.00402 0.00549 -0.05185 19 O -0.01084 -0.00373 0.04095 20 O -0.00402 -0.01466 -0.04037 21 O 0.00192 -0.00927 -0.04894 22 O -0.00378 0.04242 0.12872 23 O 0.02830 0.00615 0.00802 24 O 0.11686 0.08593 -0.03119 25 O 0.08991 0.03842 0.01776 26 O 0.00888 -0.04709 0.08988 27 O -0.23965 -0.10439 0.04647 28 O -0.08686 -0.12403 -0.02732 29 O -0.00358 -0.03163 -0.35551 30 O -0.00376 0.02025 0.52209 31 O -0.45558 -0.00440 -0.68760 32 O 0.45590 -0.00214 -0.68729 33 O -0.02223 -0.02785 0.02133 34 O -0.00968 -0.16493 0.43151 35 O -0.01266 -0.00159 -0.03808 36 O 0.01274 -0.01161 -0.04065 37 O 0.00544 -0.01548 -0.01874 38 O 0.03651 0.01912 0.04105 39 O -0.04187 -0.03857 -0.00912 40 O 0.05736 -0.01978 -0.02199 41 O 0.07227 -0.05275 0.24466 42 O -0.11793 0.01469 0.02360 43 O 0.03310 0.03998 0.02962 44 O 0.00412 0.00241 1.35430 45 O 0.00256 0.00286 1.35870 46 O -0.00552 -0.00273 1.34787 47 Ru 0.00078 0.00145 1.71414 48 Ru -0.00793 -0.02697 -2.31321 49 Ru -0.00096 -0.01798 0.40375 50 Ru 0.01564 -0.06438 -0.41560 51 Ru 0.02849 0.10638 0.06761 52 Ru -0.02205 -0.01299 0.01679 53 Ru 0.11607 -0.24480 0.45346 54 Ru 0.06254 -0.43082 -0.14084 55 Ru 0.00084 -0.00029 1.68475 56 Ru 0.00050 0.01674 -2.31604 57 Ru -0.01922 0.01743 0.42417 58 Ru 0.01152 0.11904 -0.33391 59 Ru -0.01154 -0.02432 -0.02713 60 Ru -0.07995 -0.03891 0.01410 61 Ru 0.14445 0.08988 0.00129 62 Ru 0.13218 0.34202 -0.12168 63 Ru -0.00109 0.00342 1.72293 64 Ru 0.00123 0.01401 -2.28883 65 Ru 0.00364 -0.03152 0.41704 66 Ru 0.01440 -0.02112 -0.40070 67 Ru -0.08882 -0.11176 0.00713 68 Ru 0.03227 0.03055 -0.06022 69 Ru 0.09312 0.06189 0.05257 70 O -0.00498 0.03253 -0.07275 71 O 0.01619 -0.04258 -0.06579 72 O -0.00906 0.01897 -0.49166 73 O 0.18692 0.12890 0.01783 74 Ni 0.03600 0.03620 -0.05347 75 O 0.58319 -0.29298 -0.71579 76 H -0.56888 0.29572 0.36590 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195178 -0.004171 20.180139 ( 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 0.019719 0.027901 23.308716 ( 0.0000, 0.0000, 0.0000) 9 O 3.188063 0.004763 22.680395 ( 0.0000, 0.0000, 0.0000) 10 O 1.242509 1.560009 21.389339 ( 0.0000, 0.0000, 0.0000) 11 O 5.145699 1.561814 21.399397 ( 0.0000, 0.0000, 0.0000) 12 O -0.004744 0.047275 25.810526 ( 0.0000, 0.0000, 0.0000) 13 O 4.432449 1.527615 24.652841 ( 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 3.191835 3.108356 20.173178 ( 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 0.015949 3.061607 23.359953 ( 0.0000, 0.0000, 0.0000) 23 O 3.187421 3.086593 22.738441 ( 0.0000, 0.0000, 0.0000) 24 O 1.240106 4.653372 21.411261 ( 0.0000, 0.0000, 0.0000) 25 O 5.147535 4.651829 21.415906 ( 0.0000, 0.0000, 0.0000) 26 O 0.008937 3.093807 25.710214 ( 0.0000, 0.0000, 0.0000) 27 O 4.432695 4.662846 24.608702 ( 0.0000, 0.0000, 0.0000) 28 O 1.976345 4.698121 24.687043 ( 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 3.196543 6.208752 20.178394 ( 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 0.009087 6.150103 23.360150 ( 0.0000, 0.0000, 0.0000) 38 O 3.186230 6.194014 22.725476 ( 0.0000, 0.0000, 0.0000) 39 O 1.252038 7.758659 21.412576 ( 0.0000, 0.0000, 0.0000) 40 O 5.137017 7.760118 21.411824 ( 0.0000, 0.0000, 0.0000) 41 O -0.194894 6.279605 25.890583 ( 0.0000, 0.0000, 0.0000) 42 O 4.437021 7.819949 24.517540 ( 0.0000, 0.0000, 0.0000) 43 O 1.973349 7.790839 24.587280 ( 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 -0.002814 -0.013624 21.413575 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190116 1.550644 21.452970 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213357 -0.009292 24.884635 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014963 1.489304 24.670164 ( 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 -0.003145 3.108778 21.397807 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195891 4.654459 21.460663 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210967 3.133489 24.837423 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015456 4.645070 24.607144 ( 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 -0.002013 6.219389 21.435620 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194827 7.767129 21.452009 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.210001 6.275684 24.816047 ( 0.0000, 0.0000, 0.0000) 70 O 3.337890 6.261508 26.514259 ( 0.0000, 0.0000, 0.0000) 71 O 3.209002 3.075923 26.538579 ( 0.0000, 0.0000, 0.0000) 72 O 3.228008 -0.063168 26.577295 ( 0.0000, 0.0000, 0.0000) 73 O 1.987533 1.525581 24.668050 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.011282 7.825524 24.599386 ( 0.0000, 0.0000, 1.1000) 75 O 0.491056 6.248136 27.144488 ( 0.0000, 0.0000, 0.0000) 76 H -0.203491 6.607333 27.738427 ( 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 03:55:26 -2.36 +inf -539.933355 3 1 +0.0001 iter: 2 03:56:22 -2.74 -2.40 -542.861894 3 1 +0.0000 iter: 3 03:57:19 -3.04 -1.91 -539.745484 3 1 +0.0001 iter: 4 03:58:15 -3.58 -2.83 -539.714738 3 1 +0.0001 iter: 5 03:59:12 -4.24 -3.09 -539.709854 3 1 +0.0001 iter: 6 04:00:09 -4.41 -3.19 -539.703142 3 1 +0.0001 iter: 7 04:01:06 -5.03 -3.27 -539.702515 3 1 +0.0001 iter: 8 04:02:02 -5.06 -3.40 -539.701798 3 1 +0.0001 iter: 9 04:02:59 -5.10 -3.32 -539.702963 3 1 +0.0001 iter: 10 04:03:56 -5.34 -3.31 -539.701315 3 1 +0.0001 iter: 11 04:04:52 -5.49 -3.44 -539.701399 3 1 +0.0002 iter: 12 04:05:49 -5.24 -3.42 -539.699822 3 1 +0.0001 iter: 13 04:06:46 -5.32 -3.66 -539.700395 2 1 +0.0001 iter: 14 04:07:42 -5.48 -3.57 -539.699619 2 1 +0.0001 iter: 15 04:08:39 -5.23 -3.77 -539.699627 2 1 +0.0001 iter: 16 04:09:35 -5.29 -3.85 -539.699506 2 1 +0.0001 iter: 17 04:10:32 -5.88 -3.67 -539.699660 2 1 +0.0001 iter: 18 04:11:29 -5.81 -3.92 -539.699446 2 1 +0.0001 iter: 19 04:12:25 -5.66 -3.84 -539.699439 2 1 +0.0001 iter: 20 04:13:22 -5.94 -3.87 -539.699410 2 1 +0.0001 iter: 21 04:14:19 -6.15 -3.84 -539.701713 2 1 +0.0001 iter: 22 04:15:15 -5.98 -3.49 -539.699440 2 1 +0.0001 iter: 23 04:16:12 -6.31 -4.06 -539.699449 2 1 +0.0001 Converged after 23 iterations. Dipole moment: (-54.275998, -47.780964, -0.100658) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000113) 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, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000005) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000010) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, 0.000008) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000006) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000015) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, 0.000010) 70 O ( 0.000000, 0.000000, 0.000005) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000004) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000057) 75 O ( 0.000000, 0.000000, 0.000000) 76 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.350978 Potential: -574.480957 External: +0.000000 XC: -398.199435 Entropy (-ST): -0.456208 Local: +24.858069 -------------------------- Free energy: -539.927552 Extrapolated: -539.699449 Dipole-layer corrected work functions: 5.704687, 6.010074 eV Spin contamination: 0.000034 electrons Fermi level: -5.85738 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92740 0.26741 -5.92739 0.26741 0 347 -5.91646 0.25508 -5.91646 0.25508 0 348 -5.89390 0.22497 -5.89389 0.22495 0 349 -5.80088 0.08138 -5.80088 0.08138 1 346 -5.92223 0.26178 -5.92223 0.26178 1 347 -5.87889 0.20198 -5.87888 0.20196 1 348 -5.85752 0.16690 -5.85752 0.16690 1 349 -5.82887 0.12040 -5.82887 0.12039 Gap: 0.029 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00119 0.00482 -0.36178 1 O 0.00109 -0.00721 0.52582 2 O -0.45940 0.00654 -0.67584 3 O 0.46076 0.00458 -0.67629 4 O 0.00158 0.00619 -0.01305 5 O -0.02289 0.10150 0.36988 6 O -0.01310 0.00579 -0.02231 7 O 0.00932 0.00690 -0.03765 8 O -0.00647 -0.03493 -0.03083 9 O 0.00327 0.00524 -0.00392 10 O 0.00303 0.01708 0.00997 11 O 0.00055 -0.00356 0.01402 12 O 0.00056 0.00078 0.04811 13 O 0.03832 -0.01771 0.00512 14 O -0.00346 0.00847 -0.30636 15 O 0.00324 -0.01211 0.51967 16 O -0.46532 -0.00363 -0.68387 17 O 0.46480 -0.00522 -0.68087 18 O 0.00391 -0.00369 0.00914 19 O -0.00438 0.00477 0.04464 20 O -0.00058 -0.00791 -0.04383 21 O -0.00088 -0.00449 -0.05631 22 O -0.00118 0.01721 -0.00236 23 O -0.00495 -0.01145 0.01586 24 O -0.01700 -0.00857 -0.00675 25 O -0.02443 -0.01899 -0.00411 26 O 0.01253 -0.01549 -0.06580 27 O 0.04477 -0.00792 0.01673 28 O 0.02540 0.03852 -0.00031 29 O -0.00345 -0.02932 -0.35818 30 O -0.00403 0.01927 0.51604 31 O -0.45362 -0.00436 -0.69112 32 O 0.45373 -0.00195 -0.69058 33 O 0.00129 -0.00061 -0.01004 34 O -0.01531 -0.17791 0.39021 35 O -0.01419 -0.00468 -0.03705 36 O 0.01323 -0.01373 -0.04130 37 O 0.00326 0.01332 -0.02574 38 O -0.01592 0.00281 -0.02510 39 O -0.00355 -0.00326 0.00065 40 O 0.00250 0.00762 0.00795 41 O -0.14443 0.03809 -0.07048 42 O 0.04456 -0.01428 -0.01975 43 O -0.02262 -0.01294 0.00034 44 O 0.00395 0.00084 1.34675 45 O 0.00128 0.00339 1.34993 46 O -0.00613 -0.00146 1.34086 47 Ru 0.00081 0.00198 1.70857 48 Ru -0.00755 -0.02634 -2.32507 49 Ru -0.00123 -0.01632 0.39619 50 Ru 0.01439 -0.06489 -0.41870 51 Ru -0.00740 -0.00450 0.02033 52 Ru -0.00078 -0.03014 0.01784 53 Ru 0.00841 0.01877 -0.02808 54 Ru -0.05623 0.02935 -0.00937 55 Ru 0.00080 -0.00065 1.68124 56 Ru 0.00217 0.01531 -2.32487 57 Ru -0.01742 0.01421 0.38619 58 Ru 0.01076 0.11675 -0.34121 59 Ru 0.00269 0.00023 0.01896 60 Ru 0.02016 0.01448 0.00626 61 Ru 0.00669 0.01569 -0.04948 62 Ru -0.03884 -0.01064 0.01529 63 Ru -0.00114 0.00339 1.71812 64 Ru 0.00203 0.01444 -2.29745 65 Ru 0.00444 -0.03248 0.43271 66 Ru 0.01595 -0.01934 -0.40683 67 Ru 0.00212 0.00260 0.01293 68 Ru -0.00042 0.00724 -0.01023 69 Ru -0.01959 -0.00775 -0.00194 70 O -0.00283 0.01246 0.01069 71 O -0.00170 0.00687 0.03725 72 O 0.01323 -0.02085 0.04661 73 O 0.00796 -0.03620 -0.00189 74 Ni -0.01187 -0.01202 -0.00022 75 O -0.04204 0.04923 0.26818 76 H -0.03189 0.04658 -0.00470 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195215 -0.004437 20.179972 ( 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 0.019653 0.027401 23.308289 ( 0.0000, 0.0000, 0.0000) 9 O 3.188120 0.004598 22.680529 ( 0.0000, 0.0000, 0.0000) 10 O 1.242491 1.560192 21.389468 ( 0.0000, 0.0000, 0.0000) 11 O 5.145765 1.561805 21.399573 ( 0.0000, 0.0000, 0.0000) 12 O -0.004646 0.047491 25.811494 ( 0.0000, 0.0000, 0.0000) 13 O 4.432343 1.527157 24.653297 ( 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 3.191978 3.108348 20.173568 ( 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 0.015894 3.061885 23.359883 ( 0.0000, 0.0000, 0.0000) 23 O 3.187361 3.086202 22.738132 ( 0.0000, 0.0000, 0.0000) 24 O 1.240123 4.653444 21.411258 ( 0.0000, 0.0000, 0.0000) 25 O 5.147338 4.651612 21.415931 ( 0.0000, 0.0000, 0.0000) 26 O 0.009071 3.093755 25.709003 ( 0.0000, 0.0000, 0.0000) 27 O 4.432663 4.662792 24.609114 ( 0.0000, 0.0000, 0.0000) 28 O 1.976511 4.698394 24.687089 ( 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 3.196531 6.208833 20.178510 ( 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 0.009055 6.150319 23.359396 ( 0.0000, 0.0000, 0.0000) 38 O 3.186216 6.194164 22.725417 ( 0.0000, 0.0000, 0.0000) 39 O 1.252021 7.758465 21.412698 ( 0.0000, 0.0000, 0.0000) 40 O 5.137170 7.760108 21.411963 ( 0.0000, 0.0000, 0.0000) 41 O -0.196320 6.279297 25.890787 ( 0.0000, 0.0000, 0.0000) 42 O 4.437586 7.819978 24.517172 ( 0.0000, 0.0000, 0.0000) 43 O 1.972497 7.790632 24.587369 ( 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 -0.002734 -0.013840 21.413952 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189957 1.550801 21.453124 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213121 -0.009356 24.884638 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014840 1.489430 24.669933 ( 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 -0.003126 3.108934 21.397792 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195963 4.654289 21.460799 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210180 3.133941 24.837202 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015511 4.644816 24.607235 ( 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 -0.001990 6.219435 21.435782 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194694 7.767165 21.452274 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209922 6.275546 24.815934 ( 0.0000, 0.0000, 0.0000) 70 O 3.337879 6.261569 26.514073 ( 0.0000, 0.0000, 0.0000) 71 O 3.208933 3.075949 26.538334 ( 0.0000, 0.0000, 0.0000) 72 O 3.228040 -0.063313 26.577710 ( 0.0000, 0.0000, 0.0000) 73 O 1.987249 1.525204 24.668435 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.011268 7.825402 24.599435 ( 0.0000, 0.0000, 1.1000) 75 O 0.490577 6.247937 27.145882 ( 0.0000, 0.0000, 0.0000) 76 H -0.204161 6.607587 27.738138 ( 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 04:18:42 -3.62 +inf -540.654844 2 1 +0.0000 iter: 2 04:19:38 -2.45 -2.13 -555.045084 3 1 +0.0001 iter: 3 04:20:35 -2.60 -1.49 -539.757313 3 1 +0.0001 iter: 4 04:21:32 -3.43 -2.82 -539.736521 3 1 +0.0001 iter: 5 04:22:28 -4.23 -2.92 -539.710326 2 1 +0.0001 iter: 6 04:23:25 -4.70 -3.27 -539.704054 3 1 +0.0001 iter: 7 04:24:21 -5.18 -3.24 -539.701970 2 1 +0.0001 iter: 8 04:25:18 -5.05 -3.49 -539.701140 2 1 +0.0001 iter: 9 04:26:14 -5.76 -3.76 -539.700294 2 1 +0.0001 iter: 10 04:27:11 -5.79 -3.62 -539.700071 2 1 +0.0002 iter: 11 04:28:07 -6.00 -4.01 -539.699756 2 1 +0.0001 Converged after 11 iterations. Dipole moment: (-54.241988, -47.691628, -0.097903) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000101) 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, 0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000005) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 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, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000007) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000013) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 Ru ( 0.000000, 0.000000, 0.000008) 70 O ( 0.000000, 0.000000, 0.000004) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000003) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000053) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.521666 Potential: -574.639925 External: +0.000000 XC: -398.217891 Entropy (-ST): -0.455405 Local: +24.864097 -------------------------- Free energy: -539.927459 Extrapolated: -539.699756 Dipole-layer corrected work functions: 5.706692, 6.003721 eV Spin contamination: 0.000033 electrons Fermi level: -5.85521 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92497 0.26715 -5.92497 0.26714 0 347 -5.91512 0.25608 -5.91512 0.25608 0 348 -5.89080 0.22361 -5.89079 0.22359 0 349 -5.79873 0.08142 -5.79873 0.08142 1 346 -5.92107 0.26291 -5.92107 0.26291 1 347 -5.87603 0.20088 -5.87602 0.20086 1 348 -5.85605 0.16807 -5.85605 0.16807 1 349 -5.82625 0.11971 -5.82624 0.11970 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00140 0.00454 -0.35734 1 O 0.00068 -0.00782 0.52857 2 O -0.45768 0.00655 -0.68268 3 O 0.45909 0.00455 -0.68300 4 O 0.00139 0.00048 -0.02104 5 O -0.02352 0.10262 0.36768 6 O -0.01537 0.00672 -0.01433 7 O 0.01204 0.00750 -0.03031 8 O 0.00045 -0.01309 0.02058 9 O -0.00019 -0.02328 0.00727 10 O 0.00020 0.00413 0.00117 11 O -0.00702 -0.00457 0.00323 12 O 0.01933 0.03489 0.03625 13 O -0.11464 0.01061 0.00712 14 O -0.00397 0.00970 -0.30394 15 O 0.00279 -0.01180 0.52280 16 O -0.46400 -0.00374 -0.69010 17 O 0.46341 -0.00535 -0.68712 18 O 0.00429 0.00520 0.00078 19 O -0.00663 0.00167 0.05288 20 O -0.00433 -0.01070 -0.03829 21 O 0.00276 -0.00569 -0.04802 22 O -0.00529 0.04178 0.00256 23 O 0.00597 -0.01638 -0.00756 24 O 0.02843 0.02185 -0.01269 25 O 0.01697 -0.00262 0.00390 26 O 0.00581 -0.01232 -0.03465 27 O -0.07738 -0.02877 -0.00195 28 O -0.00569 -0.01171 -0.01935 29 O -0.00346 -0.03027 -0.35709 30 O -0.00403 0.01977 0.52290 31 O -0.45206 -0.00422 -0.69766 32 O 0.45221 -0.00183 -0.69702 33 O -0.00635 -0.00888 0.00198 34 O -0.01322 -0.17802 0.41345 35 O -0.01563 -0.00313 -0.03217 36 O 0.01496 -0.01302 -0.03643 37 O -0.00137 0.01808 -0.04207 38 O 0.00974 0.01794 0.00377 39 O -0.00598 -0.01426 -0.00419 40 O 0.01661 -0.00561 -0.00315 41 O -0.00424 0.00170 -0.04652 42 O -0.02024 0.00173 0.00172 43 O -0.01100 0.00068 0.01980 44 O 0.00363 0.00036 1.35415 45 O 0.00155 0.00364 1.35734 46 O -0.00567 -0.00122 1.34704 47 Ru 0.00079 0.00189 1.68692 48 Ru -0.00717 -0.02589 -2.32002 49 Ru -0.00020 -0.01597 0.40835 50 Ru 0.01346 -0.06674 -0.40355 51 Ru -0.00765 0.00854 -0.01693 52 Ru 0.01519 -0.03001 0.00133 53 Ru 0.02411 0.01293 0.07754 54 Ru -0.01156 -0.02165 0.02789 55 Ru 0.00078 -0.00050 1.66031 56 Ru 0.00227 0.01429 -2.31909 57 Ru -0.01590 0.01610 0.40851 58 Ru 0.01127 0.11437 -0.33057 59 Ru -0.01493 -0.01166 -0.00722 60 Ru -0.01530 0.02091 -0.00326 61 Ru 0.06078 -0.03314 0.00147 62 Ru 0.01329 -0.01384 -0.00201 63 Ru -0.00110 0.00337 1.69710 64 Ru 0.00221 0.01504 -2.29223 65 Ru 0.00202 -0.03504 0.43638 66 Ru 0.01534 -0.01438 -0.39219 67 Ru -0.00837 -0.00475 -0.00373 68 Ru 0.00705 -0.00032 -0.01901 69 Ru 0.01052 0.01773 0.03990 70 O -0.00631 0.02549 -0.01703 71 O 0.01250 -0.01927 -0.00409 72 O 0.00603 -0.01327 -0.07898 73 O 0.03100 0.00112 -0.00314 74 Ni -0.00264 0.01011 -0.00240 75 O 0.10545 -0.00625 -0.07292 76 H -0.06044 0.06139 0.01629 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195190 -0.004784 20.179510 ( 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 0.019462 0.026730 23.308006 ( 0.0000, 0.0000, 0.0000) 9 O 3.188085 0.003928 22.681080 ( 0.0000, 0.0000, 0.0000) 10 O 1.242387 1.560471 21.389547 ( 0.0000, 0.0000, 0.0000) 11 O 5.145574 1.561875 21.399636 ( 0.0000, 0.0000, 0.0000) 12 O -0.004205 0.047890 25.812695 ( 0.0000, 0.0000, 0.0000) 13 O 4.430057 1.526760 24.653834 ( 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 3.192179 3.108423 20.173830 ( 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 0.015689 3.062746 23.359987 ( 0.0000, 0.0000, 0.0000) 23 O 3.187389 3.085542 22.737259 ( 0.0000, 0.0000, 0.0000) 24 O 1.240786 4.654015 21.411196 ( 0.0000, 0.0000, 0.0000) 25 O 5.147492 4.651444 21.416180 ( 0.0000, 0.0000, 0.0000) 26 O 0.008680 3.093549 25.706602 ( 0.0000, 0.0000, 0.0000) 27 O 4.431137 4.662642 24.609199 ( 0.0000, 0.0000, 0.0000) 28 O 1.976306 4.698452 24.686663 ( 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 3.196402 6.208743 20.178861 ( 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 0.008782 6.151116 23.357719 ( 0.0000, 0.0000, 0.0000) 38 O 3.186953 6.194571 22.725675 ( 0.0000, 0.0000, 0.0000) 39 O 1.251827 7.758008 21.412896 ( 0.0000, 0.0000, 0.0000) 40 O 5.137739 7.760101 21.411905 ( 0.0000, 0.0000, 0.0000) 41 O -0.198686 6.278781 25.890937 ( 0.0000, 0.0000, 0.0000) 42 O 4.437912 7.820185 24.517100 ( 0.0000, 0.0000, 0.0000) 43 O 1.971291 7.790315 24.587674 ( 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 -0.002636 -0.013702 21.414342 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189644 1.550951 21.453273 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212961 -0.009761 24.885063 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014783 1.488703 24.669156 ( 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 -0.003112 3.109109 21.397695 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195979 4.653908 21.460778 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209289 3.134824 24.836694 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015584 4.645374 24.606833 ( 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 -0.002147 6.219190 21.435517 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194699 7.767264 21.452339 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209858 6.275316 24.815686 ( 0.0000, 0.0000, 0.0000) 70 O 3.337942 6.261929 26.513348 ( 0.0000, 0.0000, 0.0000) 71 O 3.209093 3.075853 26.537399 ( 0.0000, 0.0000, 0.0000) 72 O 3.227975 -0.063722 26.577331 ( 0.0000, 0.0000, 0.0000) 73 O 1.987413 1.524989 24.668746 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.011222 7.825216 24.599060 ( 0.0000, 0.0000, 1.1000) 75 O 0.490357 6.249113 27.146537 ( 0.0000, 0.0000, 0.0000) 76 H -0.206072 6.610158 27.737708 ( 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 04:30:37 -3.69 +inf -540.075041 3 1 +0.0001 iter: 2 04:31:34 -2.69 -2.29 -545.595286 3 1 +0.0000 iter: 3 04:32:30 -2.89 -1.76 -539.794047 3 1 +0.0001 iter: 4 04:33:27 -3.45 -2.68 -539.714592 3 1 +0.0001 iter: 5 04:34:23 -3.87 -3.11 -539.702307 2 1 +0.0001 iter: 6 04:35:20 -4.76 -3.53 -539.702937 2 1 +0.0001 iter: 7 04:36:16 -4.93 -3.48 -539.700246 2 1 +0.0002 iter: 8 04:37:13 -5.61 -3.76 -539.700094 2 1 +0.0001 iter: 9 04:38:10 -5.82 -3.95 -539.699689 2 1 +0.0001 iter: 10 04:39:06 -6.01 -4.11 -539.699745 2 1 +0.0002 Converged after 10 iterations. Dipole moment: (-54.150277, -47.536152, -0.100266) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000145) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 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, 0.000002) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000006) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 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, 0.000002) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000013) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, 0.000010) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000007) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000016) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000002) 69 Ru ( 0.000000, 0.000000, 0.000013) 70 O ( 0.000000, 0.000000, 0.000007) 71 O ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, 0.000005) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000070) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.189669 Potential: -574.327405 External: +0.000000 XC: -398.177507 Entropy (-ST): -0.455561 Local: +24.843279 -------------------------- Free energy: -539.927526 Extrapolated: -539.699745 Dipole-layer corrected work functions: 5.703281, 6.007479 eV Spin contamination: 0.000040 electrons Fermi level: -5.85538 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92525 0.26726 -5.92524 0.26725 0 347 -5.91534 0.25612 -5.91534 0.25612 0 348 -5.89114 0.22385 -5.89112 0.22382 0 349 -5.79938 0.08201 -5.79938 0.08200 1 346 -5.92134 0.26302 -5.92134 0.26302 1 347 -5.87579 0.20022 -5.87577 0.20019 1 348 -5.85564 0.16710 -5.85563 0.16709 1 349 -5.82611 0.11923 -5.82610 0.11922 Gap: 0.030 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00189 0.00459 -0.36346 1 O 0.00051 -0.00809 0.51926 2 O -0.46165 0.00647 -0.67727 3 O 0.46296 0.00448 -0.67774 4 O -0.00217 -0.00423 -0.02173 5 O -0.02183 0.10331 0.36719 6 O -0.01441 0.00608 -0.02338 7 O 0.01086 0.00712 -0.03835 8 O -0.00516 0.01216 0.03179 9 O -0.00217 -0.02098 0.00161 10 O -0.00168 0.00210 0.00840 11 O -0.00417 -0.00804 0.00882 12 O 0.01047 0.04857 0.03365 13 O -0.09152 -0.00460 0.00117 14 O -0.00413 0.00879 -0.30971 15 O 0.00243 -0.01174 0.51590 16 O -0.46768 -0.00360 -0.68543 17 O 0.46714 -0.00509 -0.68251 18 O 0.00405 0.00877 0.00172 19 O -0.00485 0.00429 0.04619 20 O -0.00267 -0.00848 -0.04520 21 O 0.00123 -0.00497 -0.05665 22 O -0.00923 0.03989 -0.02637 23 O -0.00088 -0.02327 -0.00771 24 O 0.02712 0.02033 -0.00885 25 O 0.02037 0.00104 0.00024 26 O -0.01299 -0.01289 -0.01422 27 O -0.07378 -0.01726 -0.00823 28 O -0.02062 0.00228 -0.01982 29 O -0.00304 -0.02986 -0.36171 30 O -0.00390 0.01972 0.51273 31 O -0.45586 -0.00436 -0.69255 32 O 0.45600 -0.00208 -0.69214 33 O -0.00055 -0.00712 0.00348 34 O -0.01499 -0.18014 0.40510 35 O -0.01443 -0.00454 -0.03878 36 O 0.01353 -0.01364 -0.04303 37 O -0.00822 0.01227 -0.01769 38 O 0.01128 0.02005 0.01430 39 O -0.00133 -0.00781 -0.00470 40 O 0.00814 -0.00104 -0.00788 41 O -0.03201 0.01039 -0.04686 42 O -0.00360 0.00509 -0.01227 43 O -0.03057 -0.00903 0.00220 44 O 0.00380 0.00057 1.37025 45 O 0.00119 0.00379 1.37408 46 O -0.00622 -0.00133 1.36455 47 Ru 0.00088 0.00196 1.70257 48 Ru -0.00686 -0.02594 -2.32092 49 Ru -0.00042 -0.01800 0.40312 50 Ru 0.01366 -0.06789 -0.41669 51 Ru -0.01386 0.00118 -0.02220 52 Ru 0.02234 -0.04963 -0.00024 53 Ru 0.01827 0.02749 0.03586 54 Ru -0.03877 -0.00050 0.04923 55 Ru 0.00091 -0.00086 1.67510 56 Ru 0.00281 0.01453 -2.31933 57 Ru -0.01510 0.01543 0.39976 58 Ru 0.01107 0.11578 -0.34340 59 Ru -0.01086 -0.01352 0.00597 60 Ru -0.00308 0.03764 -0.00431 61 Ru 0.05857 -0.04939 -0.01247 62 Ru -0.02339 -0.00964 0.00735 63 Ru -0.00119 0.00368 1.71203 64 Ru 0.00237 0.01500 -2.29261 65 Ru 0.00284 -0.03388 0.43515 66 Ru 0.01546 -0.01526 -0.40367 67 Ru 0.00273 0.00501 0.00031 68 Ru 0.00800 -0.00180 -0.01567 69 Ru 0.00060 0.02186 0.01785 70 O -0.00141 0.02220 0.00156 71 O 0.00838 -0.00274 0.00837 72 O 0.00555 -0.02172 -0.04239 73 O -0.00684 -0.00898 -0.01289 74 Ni -0.01697 0.00617 0.00351 75 O 0.07383 0.02261 -0.01058 76 H -0.02231 0.06118 -0.01124 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O Ou O O O ORu ORu O O ORu O ORu Ru O ORu O ORu O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194688 -0.008584 20.174788 ( 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 0.017324 0.021684 23.306635 ( 0.0000, 0.0000, 0.0000) 9 O 3.187535 -0.002601 22.685671 ( 0.0000, 0.0000, 0.0000) 10 O 1.241099 1.563135 21.390768 ( 0.0000, 0.0000, 0.0000) 11 O 5.144027 1.562119 21.400566 ( 0.0000, 0.0000, 0.0000) 12 O -0.000238 0.053907 25.824303 ( 0.0000, 0.0000, 0.0000) 13 O 4.408851 1.521457 24.658397 ( 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 3.194125 3.109611 20.176401 ( 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 0.013755 3.070769 23.358537 ( 0.0000, 0.0000, 0.0000) 23 O 3.187231 3.078418 22.728792 ( 0.0000, 0.0000, 0.0000) 24 O 1.247056 4.659662 21.410667 ( 0.0000, 0.0000, 0.0000) 25 O 5.149180 4.650123 21.418287 ( 0.0000, 0.0000, 0.0000) 26 O 0.003901 3.091203 25.684912 ( 0.0000, 0.0000, 0.0000) 27 O 4.415968 4.661805 24.609713 ( 0.0000, 0.0000, 0.0000) 28 O 1.974034 4.700084 24.682566 ( 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 3.195399 6.207886 20.182232 ( 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 0.005680 6.158199 23.343076 ( 0.0000, 0.0000, 0.0000) 38 O 3.194588 6.198818 22.728910 ( 0.0000, 0.0000, 0.0000) 39 O 1.250312 7.753966 21.414704 ( 0.0000, 0.0000, 0.0000) 40 O 5.142525 7.760373 21.410917 ( 0.0000, 0.0000, 0.0000) 41 O -0.221460 6.273481 25.891535 ( 0.0000, 0.0000, 0.0000) 42 O 4.442089 7.822775 24.515162 ( 0.0000, 0.0000, 0.0000) 43 O 1.958059 7.786714 24.589236 ( 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 -0.002064 -0.012960 21.417559 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187184 1.551683 21.454294 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211356 -0.012701 24.887738 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013453 1.481647 24.663751 ( 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 -0.002977 3.110443 21.396996 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196184 4.651011 21.459999 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201630 3.141761 24.832300 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015350 4.651562 24.602959 ( 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 -0.003218 6.217533 21.433244 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194728 7.767975 21.452983 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209135 6.273866 24.812814 ( 0.0000, 0.0000, 0.0000) 70 O 3.338483 6.265320 26.506769 ( 0.0000, 0.0000, 0.0000) 71 O 3.210431 3.075741 26.528031 ( 0.0000, 0.0000, 0.0000) 72 O 3.227327 -0.068213 26.574506 ( 0.0000, 0.0000, 0.0000) 73 O 1.986961 1.521983 24.670918 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010012 7.823501 24.595601 ( 0.0000, 0.0000, 1.1000) 75 O 0.486795 6.261322 27.152419 ( 0.0000, 0.0000, 0.0000) 76 H -0.222972 6.636726 27.732847 ( 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 04:41:36 -2.07 +inf -539.764261 3 1 +0.0002 iter: 2 04:42:33 -3.01 -2.75 -539.723203 3 1 +0.0003 iter: 3 04:43:30 -3.41 -2.79 -539.986069 2 1 +0.0002 iter: 4 04:44:26 -3.61 -2.36 -539.692092 3 1 +0.0003 iter: 5 04:45:23 -4.28 -2.93 -539.683833 3 1 +0.0003 iter: 6 04:46:19 -4.23 -3.13 -539.677938 3 1 +0.0002 iter: 7 04:47:16 -4.52 -3.20 -539.675836 2 1 +0.0002 iter: 8 04:48:13 -4.85 -3.29 -539.680008 2 1 +0.0003 iter: 9 04:49:09 -5.09 -3.13 -539.674839 2 1 +0.0001 iter: 10 04:50:06 -5.29 -3.38 -539.674610 2 1 +0.0002 iter: 11 04:51:02 -5.06 -3.42 -539.673956 2 1 +0.0003 iter: 12 04:51:59 -5.14 -3.36 -539.673992 2 1 +0.0003 iter: 13 04:52:56 -5.10 -3.53 -539.673496 2 1 +0.0001 iter: 14 04:53:52 -4.93 -3.43 -539.673141 2 1 +0.0002 iter: 15 04:54:49 -5.10 -3.57 -539.673013 2 1 +0.0002 iter: 16 04:55:45 -5.31 -3.54 -539.675335 2 1 +0.0002 iter: 17 04:56:42 -5.59 -3.46 -539.672953 2 1 +0.0001 iter: 18 04:57:39 -5.67 -3.80 -539.673034 2 1 +0.0002 iter: 19 04:58:36 -5.73 -3.85 -539.672948 2 1 +0.0002 iter: 20 04:59:33 -5.89 -3.87 -539.673482 2 1 +0.0002 iter: 21 05:00:29 -6.48 -3.69 -539.672685 2 1 +0.0002 iter: 22 05:01:26 -6.31 -3.78 -539.672827 2 1 +0.0002 iter: 23 05:02:23 -6.21 -3.93 -539.672825 2 1 +0.0001 iter: 24 05:03:19 -6.04 -3.93 -539.673072 2 1 +0.0000 iter: 25 05:04:16 -5.94 -3.85 -539.672593 2 1 +0.0000 iter: 26 05:05:13 -5.85 -3.64 -539.672723 2 1 +0.0000 iter: 27 05:06:09 -5.77 -4.06 -539.672686 2 1 +0.0000 iter: 28 05:07:06 -6.04 -4.15 -539.672678 2 1 +0.0000 Converged after 28 iterations. Dipole moment: (-53.195965, -46.179991, -0.097531) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000032) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000010) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000026) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000009) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000006) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, -0.000003) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000060) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.658793 Potential: -575.683401 External: +0.000000 XC: -398.304031 Entropy (-ST): -0.453145 Local: +24.882534 -------------------------- Free energy: -539.899251 Extrapolated: -539.672678 Dipole-layer corrected work functions: 5.703532, 5.999433 eV Spin contamination: 0.000083 electrons Fermi level: -5.85148 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92157 0.26749 -5.92157 0.26748 0 347 -5.91151 0.25621 -5.91151 0.25621 0 348 -5.88678 0.22318 -5.88677 0.22316 0 349 -5.79705 0.08396 -5.79705 0.08396 1 346 -5.91862 0.26431 -5.91862 0.26431 1 347 -5.86925 0.19598 -5.86925 0.19597 1 348 -5.85135 0.16645 -5.85135 0.16645 1 349 -5.81978 0.11554 -5.81978 0.11553 No gap Forces in eV/Ang: 0 O -0.00112 0.00633 -0.35716 1 O 0.00008 -0.01042 0.52652 2 O -0.45672 0.00635 -0.67819 3 O 0.45820 0.00391 -0.67834 4 O -0.01092 0.06831 0.07027 5 O -0.01728 0.11035 0.40239 6 O -0.01119 0.00716 -0.01763 7 O 0.00719 0.00956 -0.03123 8 O 0.03592 0.09664 0.09368 9 O 0.00728 0.13318 -0.10476 10 O 0.01440 -0.03999 0.01723 11 O 0.02060 -0.00446 0.00906 12 O -0.02234 -0.01102 -0.17302 13 O 0.45005 0.10292 -0.06711 14 O -0.00370 0.00391 -0.30354 15 O -0.00011 -0.00786 0.52754 16 O -0.46395 -0.00390 -0.68647 17 O 0.46309 -0.00469 -0.68324 18 O -0.02229 -0.02819 -0.03882 19 O -0.00405 0.00732 0.04151 20 O -0.00315 -0.00698 -0.04050 21 O 0.00226 -0.00316 -0.04923 22 O 0.01053 -0.13459 -0.06008 23 O -0.03286 0.10273 0.17166 24 O -0.11819 -0.10062 0.01263 25 O -0.06538 0.01534 -0.03878 26 O -0.02134 0.03139 0.19477 27 O 0.32082 0.03772 -0.06230 28 O -0.02557 0.04815 -0.01522 29 O -0.00255 -0.02800 -0.35709 30 O -0.00402 0.01740 0.51233 31 O -0.45164 -0.00436 -0.69379 32 O 0.45172 -0.00223 -0.69282 33 O 0.02237 0.01744 -0.06601 34 O -0.01633 -0.19459 0.38743 35 O -0.01124 -0.00843 -0.03863 36 O 0.00921 -0.02004 -0.04401 37 O 0.00080 -0.17258 0.32259 38 O -0.05147 -0.07172 -0.06404 39 O 0.04261 0.08761 -0.02050 40 O -0.11951 0.00383 0.00490 41 O 0.30677 0.02053 0.17016 42 O -0.11915 -0.05299 0.02530 43 O 0.32227 0.01915 -0.00959 44 O 0.00252 -0.00137 1.35391 45 O -0.00095 0.00744 1.35977 46 O -0.00769 -0.00122 1.35185 47 Ru 0.00064 0.00174 1.69988 48 Ru -0.00497 -0.02503 -2.31581 49 Ru 0.00249 -0.02952 0.38909 50 Ru 0.01144 -0.07555 -0.41289 51 Ru -0.02581 -0.03659 -0.13066 52 Ru 0.06319 -0.21648 -0.04635 53 Ru -0.12842 0.04465 -0.13278 54 Ru -0.15985 0.10543 0.11591 55 Ru 0.00102 -0.00107 1.67471 56 Ru 0.00642 0.00899 -2.30852 57 Ru -0.00655 0.01870 0.39910 58 Ru 0.01144 0.11493 -0.35273 59 Ru 0.00468 0.01029 0.01721 60 Ru 0.06262 0.15004 0.02823 61 Ru -0.01165 -0.21660 -0.13509 62 Ru -0.19520 -0.03139 -0.06741 63 Ru -0.00139 0.00469 1.71061 64 Ru 0.00442 0.02012 -2.28551 65 Ru -0.00328 -0.03884 0.46470 66 Ru 0.01661 -0.00540 -0.40360 67 Ru 0.05444 0.07051 -0.08620 68 Ru 0.02984 -0.03780 -0.01012 69 Ru -0.11504 0.13075 -0.11935 70 O -0.00391 -0.00628 0.18015 71 O -0.00896 -0.00091 0.24512 72 O 0.00342 -0.02114 0.17636 73 O -0.07949 0.02209 -0.04049 74 Ni -0.10597 -0.01330 0.11663 75 O -0.57466 0.14984 -0.04738 76 H 0.30313 -0.12195 -0.15880 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194986 -0.005135 20.178809 ( 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 0.019288 0.026193 23.307950 ( 0.0000, 0.0000, 0.0000) 9 O 3.187965 0.003106 22.681522 ( 0.0000, 0.0000, 0.0000) 10 O 1.242197 1.560828 21.389708 ( 0.0000, 0.0000, 0.0000) 11 O 5.145252 1.561976 21.399635 ( 0.0000, 0.0000, 0.0000) 12 O -0.003566 0.048898 25.814157 ( 0.0000, 0.0000, 0.0000) 13 O 4.427234 1.526259 24.654600 ( 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 3.192360 3.108639 20.174058 ( 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 0.015504 3.063775 23.359754 ( 0.0000, 0.0000, 0.0000) 23 O 3.187322 3.084649 22.736332 ( 0.0000, 0.0000, 0.0000) 24 O 1.241692 4.654753 21.411113 ( 0.0000, 0.0000, 0.0000) 25 O 5.147751 4.651243 21.416426 ( 0.0000, 0.0000, 0.0000) 26 O 0.007888 3.093337 25.703600 ( 0.0000, 0.0000, 0.0000) 27 O 4.428936 4.662576 24.609258 ( 0.0000, 0.0000, 0.0000) 28 O 1.975966 4.698926 24.686255 ( 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 3.196214 6.208613 20.179216 ( 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 0.008408 6.152296 23.356080 ( 0.0000, 0.0000, 0.0000) 38 O 3.187999 6.195185 22.726235 ( 0.0000, 0.0000, 0.0000) 39 O 1.251524 7.757553 21.413192 ( 0.0000, 0.0000, 0.0000) 40 O 5.138247 7.760142 21.411752 ( 0.0000, 0.0000, 0.0000) 41 O -0.201303 6.277799 25.890715 ( 0.0000, 0.0000, 0.0000) 42 O 4.438322 7.820464 24.516709 ( 0.0000, 0.0000, 0.0000) 43 O 1.969864 7.789895 24.587647 ( 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 -0.002738 -0.013898 21.414364 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189590 1.550651 21.453216 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212651 -0.009416 24.885056 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014380 1.488370 24.669087 ( 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 -0.003296 3.109149 21.397522 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195907 4.653954 21.460612 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208904 3.134887 24.836028 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015452 4.645475 24.606282 ( 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 -0.002179 6.219339 21.435152 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194673 7.767259 21.452477 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209740 6.275519 24.815329 ( 0.0000, 0.0000, 0.0000) 70 O 3.338039 6.262292 26.512276 ( 0.0000, 0.0000, 0.0000) 71 O 3.209450 3.075786 26.535978 ( 0.0000, 0.0000, 0.0000) 72 O 3.227790 -0.064267 26.576915 ( 0.0000, 0.0000, 0.0000) 73 O 1.987433 1.524588 24.669225 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010841 7.824975 24.598621 ( 0.0000, 0.0000, 1.1000) 75 O 0.489263 6.251444 27.146407 ( 0.0000, 0.0000, 0.0000) 76 H -0.207598 6.614809 27.736540 ( 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 05:09:37 -2.10 +inf -543.503991 3 1 +0.0001 iter: 2 05:10:35 -1.54 -1.76 -607.714520 36 1 +0.0002 iter: 3 05:11:32 -1.84 -1.27 -541.521616 36 1 +0.0000 iter: 4 05:12:30 -2.44 -2.05 -540.043747 3 1 +0.0001 iter: 5 05:13:27 -2.59 -2.41 -539.820704 3 1 +0.0001 iter: 6 05:14:25 -3.61 -2.54 -539.727535 3 1 +0.0001 iter: 7 05:15:22 -3.88 -2.94 -539.711662 3 1 +0.0001 iter: 8 05:16:19 -4.14 -3.10 -539.707321 3 1 +0.0001 iter: 9 05:17:17 -4.30 -3.14 -539.705439 2 1 +0.0001 iter: 10 05:18:14 -4.40 -3.14 -539.760644 2 1 +0.0001 iter: 11 05:19:11 -4.50 -2.70 -539.703668 3 1 +0.0001 iter: 12 05:20:09 -4.73 -3.26 -539.703890 2 1 +0.0001 iter: 13 05:21:06 -4.91 -3.25 -539.703321 3 1 +0.0001 iter: 14 05:22:04 -4.87 -3.27 -539.704066 3 1 +0.0000 iter: 15 05:23:01 -4.82 -3.17 -539.703307 2 1 +0.0000 iter: 16 05:23:58 -4.94 -3.30 -539.701266 3 1 +0.0001 iter: 17 05:24:56 -4.95 -3.47 -539.700645 2 1 +0.0001 iter: 18 05:25:53 -5.08 -3.61 -539.699628 3 1 +0.0001 iter: 19 05:26:50 -5.69 -3.66 -539.700176 2 1 +0.0001 iter: 20 05:27:48 -5.77 -3.70 -539.699544 2 1 +0.0001 iter: 21 05:28:45 -5.74 -3.84 -539.699402 2 1 +0.0000 iter: 22 05:29:42 -5.94 -3.96 -539.699367 2 1 -0.0000 iter: 23 05:30:40 -6.35 -3.94 -539.699622 2 1 -0.0000 iter: 24 05:31:37 -6.87 -3.94 -539.699419 2 1 -0.0000 iter: 25 05:32:35 -6.76 -4.04 -539.699469 2 1 +0.0000 Converged after 25 iterations. Dipole moment: (-54.008063, -47.427912, -0.098451) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000004) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 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, 0.000002) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000010) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, -0.000016) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, -0.000009) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000005) 70 O ( 0.000000, 0.000000, -0.000005) 71 O ( 0.000000, 0.000000, -0.000003) 72 O ( 0.000000, 0.000000, -0.000003) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000063) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.372590 Potential: -574.507727 External: +0.000000 XC: -398.218554 Entropy (-ST): -0.455441 Local: +24.881943 -------------------------- Free energy: -539.927189 Extrapolated: -539.699469 Dipole-layer corrected work functions: 5.703832, 6.002523 eV Spin contamination: 0.000102 electrons Fermi level: -5.85318 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92317 0.26739 -5.92317 0.26739 0 347 -5.91261 0.25550 -5.91261 0.25550 0 348 -5.88904 0.22400 -5.88903 0.22399 0 349 -5.79747 0.08236 -5.79747 0.08236 1 346 -5.91873 0.26257 -5.91873 0.26257 1 347 -5.87343 0.19997 -5.87344 0.19998 1 348 -5.85320 0.16670 -5.85320 0.16670 1 349 -5.82367 0.11886 -5.82367 0.11886 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00155 0.00497 -0.35917 1 O 0.00050 -0.00766 0.52327 2 O -0.45927 0.00652 -0.67355 3 O 0.46068 0.00444 -0.67409 4 O -0.00034 -0.00471 -0.02040 5 O -0.02399 0.10271 0.36446 6 O -0.01250 0.00598 -0.01963 7 O 0.00875 0.00666 -0.03619 8 O -0.00155 0.02022 0.02837 9 O 0.00573 -0.00458 -0.00180 10 O -0.00147 0.00196 0.00773 11 O 0.00096 -0.00440 0.00754 12 O 0.00800 0.06076 0.02390 13 O -0.02671 -0.00042 0.00829 14 O -0.00405 0.00885 -0.30671 15 O 0.00222 -0.01156 0.52101 16 O -0.46562 -0.00376 -0.68161 17 O 0.46501 -0.00512 -0.67856 18 O 0.00158 0.00878 0.01138 19 O -0.00761 0.00146 0.04016 20 O -0.00223 -0.00990 -0.04326 21 O 0.00079 -0.00459 -0.05331 22 O -0.00467 0.01643 -0.02312 23 O 0.00262 -0.01395 0.00433 24 O 0.00598 0.00921 -0.00729 25 O 0.00767 0.00251 -0.00225 26 O -0.00936 -0.02215 0.02873 27 O -0.02838 -0.02108 -0.00825 28 O 0.00180 -0.00915 -0.00470 29 O -0.00299 -0.03063 -0.35948 30 O -0.00389 0.01949 0.51839 31 O -0.45374 -0.00427 -0.68935 32 O 0.45391 -0.00201 -0.68875 33 O -0.00381 -0.00463 -0.00365 34 O -0.01225 -0.17957 0.40439 35 O -0.01387 -0.00265 -0.03461 36 O 0.01300 -0.01314 -0.03909 37 O -0.00442 -0.00598 0.00997 38 O 0.00033 0.01199 0.00680 39 O 0.00183 -0.00486 -0.00162 40 O -0.00307 -0.00256 0.00231 41 O 0.00614 0.00348 -0.09505 42 O 0.01149 0.00695 -0.01051 43 O -0.02909 0.00039 -0.00056 44 O 0.00372 0.00014 1.34864 45 O 0.00159 0.00463 1.35385 46 O -0.00655 -0.00152 1.34291 47 Ru 0.00079 0.00197 1.70894 48 Ru -0.00701 -0.02636 -2.32013 49 Ru 0.00022 -0.02339 0.40657 50 Ru 0.01307 -0.07062 -0.41839 51 Ru -0.02012 -0.00512 -0.00665 52 Ru 0.01655 -0.00103 0.01555 53 Ru 0.02393 0.05667 0.04539 54 Ru -0.00427 0.00426 0.05663 55 Ru 0.00083 -0.00059 1.68133 56 Ru 0.00286 0.01385 -2.31837 57 Ru -0.01301 0.01872 0.38936 58 Ru 0.01129 0.11590 -0.34652 59 Ru -0.01251 -0.00639 0.01325 60 Ru -0.00602 0.01393 -0.01271 61 Ru 0.04171 -0.02504 0.00330 62 Ru -0.01474 -0.01422 -0.00362 63 Ru -0.00121 0.00345 1.71884 64 Ru 0.00261 0.01591 -2.29261 65 Ru -0.00019 -0.03425 0.42867 66 Ru 0.01544 -0.01173 -0.40425 67 Ru 0.00978 0.01431 0.02434 68 Ru 0.00473 -0.01168 -0.00975 69 Ru 0.00063 -0.01068 -0.00590 70 O -0.00325 0.01499 0.03056 71 O 0.01161 -0.00721 0.01753 72 O 0.00775 -0.00768 -0.03476 73 O -0.00374 -0.00616 -0.00029 74 Ni -0.02011 -0.00271 -0.00641 75 O 0.08523 0.02090 -0.01458 76 H 0.02217 0.01364 -0.00503 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194988 -0.005278 20.178573 ( 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 0.019319 0.026254 23.308221 ( 0.0000, 0.0000, 0.0000) 9 O 3.188048 0.003194 22.681408 ( 0.0000, 0.0000, 0.0000) 10 O 1.242186 1.560887 21.389809 ( 0.0000, 0.0000, 0.0000) 11 O 5.145322 1.561917 21.399723 ( 0.0000, 0.0000, 0.0000) 12 O -0.003561 0.049624 25.814803 ( 0.0000, 0.0000, 0.0000) 13 O 4.427617 1.526025 24.654827 ( 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 3.192365 3.108794 20.174267 ( 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 0.015472 3.063625 23.359459 ( 0.0000, 0.0000, 0.0000) 23 O 3.187421 3.084500 22.736499 ( 0.0000, 0.0000, 0.0000) 24 O 1.241498 4.654733 21.411028 ( 0.0000, 0.0000, 0.0000) 25 O 5.147636 4.651228 21.416383 ( 0.0000, 0.0000, 0.0000) 26 O 0.007747 3.092959 25.703984 ( 0.0000, 0.0000, 0.0000) 27 O 4.429176 4.662286 24.609220 ( 0.0000, 0.0000, 0.0000) 28 O 1.976332 4.699080 24.686442 ( 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 3.196155 6.208598 20.179058 ( 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 0.008442 6.152099 23.356372 ( 0.0000, 0.0000, 0.0000) 38 O 3.187950 6.195213 22.726387 ( 0.0000, 0.0000, 0.0000) 39 O 1.251629 7.757579 21.413233 ( 0.0000, 0.0000, 0.0000) 40 O 5.137995 7.760150 21.411914 ( 0.0000, 0.0000, 0.0000) 41 O -0.200844 6.277499 25.889638 ( 0.0000, 0.0000, 0.0000) 42 O 4.438522 7.820605 24.516702 ( 0.0000, 0.0000, 0.0000) 43 O 1.969563 7.789868 24.587769 ( 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 -0.003039 -0.014096 21.414324 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189788 1.550911 21.453329 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212889 -0.008542 24.885199 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014606 1.488484 24.669804 ( 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 -0.003499 3.109092 21.397695 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195821 4.654054 21.460388 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209411 3.134680 24.836224 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015415 4.645048 24.606077 ( 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 -0.002031 6.219602 21.435571 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194681 7.767055 21.452530 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209885 6.275311 24.815304 ( 0.0000, 0.0000, 0.0000) 70 O 3.337822 6.262478 26.512789 ( 0.0000, 0.0000, 0.0000) 71 O 3.209697 3.075634 26.536113 ( 0.0000, 0.0000, 0.0000) 72 O 3.227845 -0.064355 26.577007 ( 0.0000, 0.0000, 0.0000) 73 O 1.987294 1.524250 24.669420 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010554 7.824867 24.598624 ( 0.0000, 0.0000, 1.1000) 75 O 0.489738 6.251424 27.145883 ( 0.0000, 0.0000, 0.0000) 76 H -0.206958 6.614522 27.736672 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:35:05 -4.33 +inf -539.708914 3 1 +0.0000 iter: 2 05:36:02 -4.36 -3.10 -539.817900 2 1 +0.0000 iter: 3 05:36:58 -4.49 -2.53 -539.700852 3 1 +0.0000 iter: 4 05:37:55 -5.29 -3.78 -539.699835 3 1 +0.0000 iter: 5 05:38:51 -5.83 -3.98 -539.699804 2 1 +0.0000 iter: 6 05:39:48 -6.20 -4.06 -539.699495 2 1 +0.0000 Converged after 6 iterations. Dipole moment: (-53.996000, -47.505666, -0.095165) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000009) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000003) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000011) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000018) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000007) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, -0.000004) 71 O ( 0.000000, 0.000000, -0.000003) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000064) 75 O ( 0.000000, 0.000000, -0.000001) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.644073 Potential: -574.760999 External: +0.000000 XC: -398.226944 Entropy (-ST): -0.455801 Local: +24.872276 -------------------------- Free energy: -539.927395 Extrapolated: -539.699495 Dipole-layer corrected work functions: 5.710263, 5.998984 eV Spin contamination: 0.000094 electrons Fermi level: -5.85462 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92591 0.26874 -5.92591 0.26874 0 347 -5.91200 0.25302 -5.91200 0.25302 0 348 -5.89316 0.22789 -5.89315 0.22787 0 349 -5.79838 0.08170 -5.79838 0.08170 1 346 -5.91785 0.25994 -5.91785 0.25994 1 347 -5.87667 0.20283 -5.87667 0.20283 1 348 -5.85369 0.16511 -5.85369 0.16511 1 349 -5.82574 0.11983 -5.82574 0.11983 No gap Forces in eV/Ang: 0 O -0.00091 0.00561 -0.36410 1 O 0.00092 -0.00776 0.52670 2 O -0.46022 0.00636 -0.68653 3 O 0.46156 0.00438 -0.68678 4 O -0.00602 0.02343 0.00921 5 O -0.01960 0.10327 0.38876 6 O -0.01419 0.00781 -0.01827 7 O 0.01003 0.00953 -0.03205 8 O 0.00366 0.02174 0.05345 9 O -0.00392 0.03397 -0.02747 10 O -0.00234 -0.01617 0.00794 11 O 0.00432 -0.02081 0.00842 12 O -0.01020 0.02481 -0.03799 13 O 0.10668 0.04158 -0.02090 14 O -0.00345 0.00730 -0.30735 15 O 0.00270 -0.01108 0.51971 16 O -0.46619 -0.00339 -0.69462 17 O 0.46558 -0.00500 -0.69165 18 O -0.00735 -0.00115 -0.02400 19 O -0.00357 0.00529 0.04212 20 O 0.00002 -0.00794 -0.04064 21 O -0.00130 -0.00631 -0.05292 22 O -0.00554 -0.01115 -0.04039 23 O -0.00978 0.01286 0.08175 24 O -0.03723 -0.01908 -0.00482 25 O -0.01154 0.00923 -0.01251 26 O -0.00256 -0.03978 0.08676 27 O 0.10519 -0.03260 -0.03948 28 O -0.01112 0.02700 -0.01497 29 O -0.00390 -0.02866 -0.36014 30 O -0.00394 0.01828 0.51496 31 O -0.45406 -0.00442 -0.70180 32 O 0.45424 -0.00203 -0.70132 33 O 0.00927 -0.00488 -0.02138 34 O -0.01845 -0.18014 0.39699 35 O -0.01110 -0.00745 -0.03837 36 O 0.00988 -0.01552 -0.04346 37 O 0.00264 -0.06913 0.09055 38 O -0.02289 -0.01214 -0.00298 39 O 0.01319 0.02176 -0.01743 40 O -0.04437 0.00764 -0.01017 41 O 0.03004 0.04956 0.04621 42 O -0.05789 -0.01767 0.00834 43 O 0.10664 -0.01005 0.02259 44 O 0.00356 0.00072 1.33548 45 O 0.00065 0.00473 1.33797 46 O -0.00606 -0.00218 1.32990 47 Ru 0.00083 0.00198 1.69009 48 Ru -0.00704 -0.02711 -2.35272 49 Ru -0.00221 -0.01473 0.38938 50 Ru 0.01574 -0.06508 -0.41482 51 Ru 0.01167 0.03275 -0.02972 52 Ru -0.00103 -0.10604 -0.01916 53 Ru -0.02644 -0.07916 -0.02159 54 Ru -0.06576 -0.03397 -0.06656 55 Ru 0.00080 -0.00109 1.66370 56 Ru 0.00299 0.01406 -2.35190 57 Ru -0.01671 0.01341 0.40140 58 Ru 0.01087 0.11559 -0.34059 59 Ru 0.01356 0.00549 0.00238 60 Ru 0.01800 0.04690 0.02027 61 Ru 0.00699 -0.02361 -0.11015 62 Ru -0.04227 0.06868 -0.05147 63 Ru -0.00118 0.00384 1.69976 64 Ru 0.00234 0.01662 -2.32527 65 Ru 0.00427 -0.03545 0.43599 66 Ru 0.01613 -0.01765 -0.40657 67 Ru -0.01055 -0.03475 -0.04558 68 Ru 0.01119 0.02013 -0.02590 69 Ru -0.03830 0.06870 -0.06141 70 O -0.00927 0.03169 0.07787 71 O -0.00594 0.00376 0.10372 72 O 0.00590 -0.04413 0.00876 73 O -0.00679 -0.01227 -0.02271 74 Ni -0.01953 0.00003 0.03860 75 O -0.08860 0.01970 -0.00510 76 H 0.01489 0.02181 -0.02362 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194903 -0.005135 20.178422 ( 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 0.019721 0.027185 23.309658 ( 0.0000, 0.0000, 0.0000) 9 O 3.188244 0.004400 22.680434 ( 0.0000, 0.0000, 0.0000) 10 O 1.242254 1.560652 21.389927 ( 0.0000, 0.0000, 0.0000) 11 O 5.145585 1.561673 21.399718 ( 0.0000, 0.0000, 0.0000) 12 O -0.004048 0.051149 25.815152 ( 0.0000, 0.0000, 0.0000) 13 O 4.431251 1.526275 24.655198 ( 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 3.192050 3.109246 20.174342 ( 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 0.015457 3.062227 23.358576 ( 0.0000, 0.0000, 0.0000) 23 O 3.187778 3.084896 22.738329 ( 0.0000, 0.0000, 0.0000) 24 O 1.240260 4.654013 21.410855 ( 0.0000, 0.0000, 0.0000) 25 O 5.147263 4.651366 21.416039 ( 0.0000, 0.0000, 0.0000) 26 O 0.007519 3.091900 25.708060 ( 0.0000, 0.0000, 0.0000) 27 O 4.431931 4.661291 24.608591 ( 0.0000, 0.0000, 0.0000) 28 O 1.977426 4.699656 24.687552 ( 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 3.196118 6.208616 20.178211 ( 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 0.008931 6.150699 23.359108 ( 0.0000, 0.0000, 0.0000) 38 O 3.186856 6.194813 22.726778 ( 0.0000, 0.0000, 0.0000) 39 O 1.252023 7.758163 21.413189 ( 0.0000, 0.0000, 0.0000) 40 O 5.136470 7.760170 21.412465 ( 0.0000, 0.0000, 0.0000) 41 O -0.196862 6.277592 25.886439 ( 0.0000, 0.0000, 0.0000) 42 O 4.438391 7.820684 24.516966 ( 0.0000, 0.0000, 0.0000) 43 O 1.970293 7.790092 24.588106 ( 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 -0.003919 -0.014550 21.413777 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190552 1.551213 21.453352 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213648 -0.006060 24.884957 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015299 1.489461 24.672116 ( 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 -0.004047 3.108791 21.398279 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195591 4.654875 21.459905 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211881 3.133412 24.837072 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015389 4.643307 24.605536 ( 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 -0.001604 6.220304 21.436788 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194638 7.766601 21.452681 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.210343 6.275273 24.815418 ( 0.0000, 0.0000, 0.0000) 70 O 3.337134 6.262698 26.515108 ( 0.0000, 0.0000, 0.0000) 71 O 3.210446 3.075338 26.537507 ( 0.0000, 0.0000, 0.0000) 72 O 3.227857 -0.064307 26.577325 ( 0.0000, 0.0000, 0.0000) 73 O 1.987099 1.523606 24.669986 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.009877 7.824658 24.599045 ( 0.0000, 0.0000, 1.1000) 75 O 0.491647 6.250347 27.143061 ( 0.0000, 0.0000, 0.0000) 76 H -0.202905 6.611550 27.737347 ( 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 05:42:18 -2.40 +inf -552.002134 4 1 +0.0000 iter: 2 05:43:15 -1.38 -1.59 -641.807146 33 1 -0.0000 iter: 3 05:44:11 -1.67 -1.21 -540.031467 36 1 +0.0000 iter: 4 05:45:08 -2.44 -2.36 -539.762379 4 1 +0.0000 iter: 5 05:46:04 -2.96 -2.78 -539.728414 2 1 +0.0000 iter: 6 05:47:01 -3.69 -2.98 -539.764808 3 1 +0.0000 iter: 7 05:47:58 -3.91 -2.67 -539.708758 3 1 +0.0000 iter: 8 05:48:54 -4.35 -3.16 -539.705249 3 1 +0.0000 iter: 9 05:49:51 -4.58 -3.22 -539.701487 3 1 +0.0000 iter: 10 05:50:48 -4.97 -3.43 -539.700922 2 1 +0.0000 iter: 11 05:51:44 -5.05 -3.49 -539.703495 3 1 +0.0000 iter: 12 05:52:41 -5.91 -3.35 -539.701118 2 1 +0.0000 iter: 13 05:53:37 -6.00 -3.57 -539.700894 2 1 +0.0000 iter: 14 05:54:34 -5.87 -3.63 -539.700247 3 1 +0.0000 iter: 15 05:55:30 -6.47 -3.75 -539.700434 2 1 +0.0000 iter: 16 05:56:27 -6.18 -3.75 -539.699875 2 1 +0.0000 iter: 17 05:57:23 -6.21 -3.79 -539.699580 2 1 +0.0000 iter: 18 05:58:20 -6.29 -3.90 -539.699236 2 1 +0.0000 iter: 19 05:59:17 -6.25 -4.05 -539.699319 2 1 +0.0000 Converged after 19 iterations. Dipole moment: (-54.048496, -47.905675, -0.101019) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000000) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000005) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000004) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, -0.000002) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000028) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +408.663899 Potential: -574.841710 External: +0.000000 XC: -398.170587 Entropy (-ST): -0.455438 Local: +24.876798 -------------------------- Free energy: -539.927038 Extrapolated: -539.699319 Dipole-layer corrected work functions: 5.702987, 6.009471 eV Spin contamination: 0.000052 electrons Fermi level: -5.85623 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92532 0.26642 -5.92532 0.26642 0 347 -5.91654 0.25655 -5.91654 0.25655 0 348 -5.89114 0.22259 -5.89113 0.22259 0 349 -5.80057 0.08242 -5.80057 0.08242 1 346 -5.92301 0.26393 -5.92301 0.26392 1 347 -5.87649 0.19999 -5.87649 0.19999 1 348 -5.85705 0.16804 -5.85705 0.16804 1 349 -5.82674 0.11889 -5.82674 0.11889 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00126 0.00382 -0.35658 1 O 0.00107 -0.00728 0.52655 2 O -0.46123 0.00666 -0.67306 3 O 0.46265 0.00458 -0.67362 4 O 0.00001 0.01875 0.02510 5 O -0.02601 0.09747 0.37607 6 O -0.01835 0.00771 -0.01703 7 O 0.01447 0.00893 -0.03346 8 O -0.00403 0.00684 0.01900 9 O -0.00115 0.00672 -0.01116 10 O -0.01217 -0.00843 0.00436 11 O -0.00159 -0.01043 0.00487 12 O 0.00368 0.01318 -0.01275 13 O -0.00936 0.05278 -0.01154 14 O -0.00407 0.00814 -0.30220 15 O 0.00279 -0.01224 0.51813 16 O -0.46749 -0.00361 -0.68131 17 O 0.46689 -0.00509 -0.67830 18 O 0.00011 -0.00372 -0.01169 19 O -0.00821 0.00132 0.04478 20 O -0.00522 -0.00999 -0.04216 21 O 0.00410 -0.00595 -0.05349 22 O 0.00257 0.00314 0.02570 23 O 0.00051 0.00874 0.02376 24 O -0.00557 0.00363 -0.00135 25 O 0.00664 0.01182 0.00296 26 O 0.01707 -0.00028 0.02783 27 O 0.01846 -0.02542 -0.00053 28 O -0.01880 -0.02596 -0.01408 29 O -0.00345 -0.02949 -0.35470 30 O -0.00356 0.01924 0.51818 31 O -0.45536 -0.00451 -0.68850 32 O 0.45560 -0.00220 -0.68792 33 O -0.00121 -0.00557 0.00372 34 O -0.01414 -0.17504 0.41128 35 O -0.01673 -0.00461 -0.03560 36 O 0.01586 -0.01421 -0.04074 37 O -0.00136 -0.02141 0.01715 38 O -0.00588 -0.00685 -0.01726 39 O -0.00961 0.00434 -0.00326 40 O 0.00351 -0.00330 -0.00396 41 O 0.02130 0.03380 0.06884 42 O -0.03110 0.00399 0.00675 43 O 0.05483 0.01587 0.01693 44 O 0.00394 0.00099 1.35980 45 O 0.00146 0.00426 1.36364 46 O -0.00612 -0.00220 1.35412 47 Ru 0.00078 0.00178 1.70016 48 Ru -0.00761 -0.02671 -2.30882 49 Ru -0.00176 -0.01886 0.40096 50 Ru 0.01579 -0.06470 -0.40782 51 Ru 0.02586 0.03112 0.02375 52 Ru -0.02040 -0.05870 -0.00065 53 Ru -0.01259 -0.12687 0.05907 54 Ru -0.02969 -0.06247 -0.01652 55 Ru 0.00080 -0.00075 1.67262 56 Ru 0.00222 0.01450 -2.30832 57 Ru -0.01633 0.01701 0.40475 58 Ru 0.01124 0.11561 -0.32995 59 Ru 0.01619 0.00506 -0.01431 60 Ru -0.00288 0.00983 0.03550 61 Ru -0.01328 0.01423 -0.02339 62 Ru 0.01991 0.04825 0.02607 63 Ru -0.00128 0.00391 1.70956 64 Ru 0.00197 0.01567 -2.28166 65 Ru 0.00222 -0.03395 0.43194 66 Ru 0.01569 -0.01702 -0.39558 67 Ru -0.02435 -0.02939 -0.01704 68 Ru -0.00382 0.02269 -0.02277 69 Ru -0.00784 0.05349 0.08965 70 O -0.00001 0.01310 -0.05475 71 O -0.00003 -0.00341 0.04201 72 O 0.01054 -0.01481 -0.03964 73 O 0.03887 0.03315 -0.01164 74 Ni 0.00770 0.02400 0.01918 75 O -0.02242 0.01666 -0.03672 76 H -0.00257 0.02266 -0.03940 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194863 -0.005068 20.178597 ( 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 0.019578 0.027237 23.309637 ( 0.0000, 0.0000, 0.0000) 9 O 3.188171 0.004101 22.680647 ( 0.0000, 0.0000, 0.0000) 10 O 1.242107 1.560624 21.389938 ( 0.0000, 0.0000, 0.0000) 11 O 5.145497 1.561682 21.399689 ( 0.0000, 0.0000, 0.0000) 12 O -0.003968 0.051012 25.814935 ( 0.0000, 0.0000, 0.0000) 13 O 4.430155 1.526558 24.655124 ( 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 3.192099 3.109156 20.174329 ( 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 0.015523 3.062503 23.358899 ( 0.0000, 0.0000, 0.0000) 23 O 3.187670 3.084823 22.737888 ( 0.0000, 0.0000, 0.0000) 24 O 1.240603 4.654257 21.410941 ( 0.0000, 0.0000, 0.0000) 25 O 5.147516 4.651444 21.416157 ( 0.0000, 0.0000, 0.0000) 26 O 0.007511 3.092186 25.707494 ( 0.0000, 0.0000, 0.0000) 27 O 4.431248 4.661398 24.608730 ( 0.0000, 0.0000, 0.0000) 28 O 1.976862 4.699175 24.687315 ( 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 3.196105 6.208585 20.178487 ( 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 0.008759 6.150927 23.358627 ( 0.0000, 0.0000, 0.0000) 38 O 3.187169 6.194944 22.726687 ( 0.0000, 0.0000, 0.0000) 39 O 1.251786 7.758044 21.413255 ( 0.0000, 0.0000, 0.0000) 40 O 5.136893 7.760142 21.412285 ( 0.0000, 0.0000, 0.0000) 41 O -0.197731 6.277779 25.887582 ( 0.0000, 0.0000, 0.0000) 42 O 4.438297 7.820856 24.516837 ( 0.0000, 0.0000, 0.0000) 43 O 1.970323 7.790209 24.588001 ( 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 -0.003548 -0.014220 21.414179 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190209 1.550946 21.453365 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213379 -0.007611 24.885089 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014957 1.489019 24.671661 ( 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 -0.003747 3.108875 21.398064 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195644 4.654654 21.460199 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211111 3.133981 24.836828 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015472 4.644084 24.605871 ( 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 -0.001866 6.219872 21.436388 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194576 7.766823 21.452483 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.210168 6.275611 24.815718 ( 0.0000, 0.0000, 0.0000) 70 O 3.337426 6.262526 26.514295 ( 0.0000, 0.0000, 0.0000) 71 O 3.210306 3.075492 26.537458 ( 0.0000, 0.0000, 0.0000) 72 O 3.227863 -0.064293 26.577036 ( 0.0000, 0.0000, 0.0000) 73 O 1.987348 1.524128 24.669878 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010047 7.824883 24.598974 ( 0.0000, 0.0000, 1.1000) 75 O 0.491130 6.250966 27.143636 ( 0.0000, 0.0000, 0.0000) 76 H -0.203892 6.612728 27.736945 ( 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 06:01:47 -3.03 +inf -544.528760 3 1 +0.0000 iter: 2 06:02:44 -1.48 -1.71 -624.459222 36 1 +0.0000 iter: 3 06:03:40 -1.87 -1.23 -541.961870 36 1 +0.0000 iter: 4 06:04:37 -2.36 -2.02 -540.233165 4 1 +0.0000 iter: 5 06:05:33 -2.40 -2.34 -540.039643 4 1 +0.0000 iter: 6 06:06:30 -3.50 -2.34 -539.750140 3 1 +0.0000 iter: 7 06:07:26 -3.88 -2.90 -539.713142 3 1 +0.0000 iter: 8 06:08:23 -4.02 -3.20 -539.705895 3 1 +0.0000 iter: 9 06:09:19 -4.66 -3.21 -539.712448 3 1 +0.0001 iter: 10 06:10:16 -4.73 -3.18 -539.703800 2 1 +0.0001 iter: 11 06:11:12 -4.83 -3.31 -539.701531 3 1 +0.0001 iter: 12 06:12:09 -5.20 -3.66 -539.701230 2 1 +0.0001 iter: 13 06:13:06 -5.41 -3.69 -539.700708 2 1 +0.0001 iter: 14 06:14:02 -5.62 -3.81 -539.700576 2 1 +0.0001 iter: 15 06:14:59 -5.80 -3.90 -539.700214 2 1 +0.0000 iter: 16 06:15:55 -6.36 -3.83 -539.700539 2 1 +0.0000 iter: 17 06:16:52 -6.37 -3.96 -539.700150 2 1 +0.0000 iter: 18 06:17:48 -6.53 -4.11 -539.700029 2 1 +0.0000 Converged after 18 iterations. Dipole moment: (-54.032816, -47.809230, -0.098645) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000023) 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, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 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, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000035) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.068468 Potential: -575.191887 External: +0.000000 XC: -398.212621 Entropy (-ST): -0.455135 Local: +24.863578 -------------------------- Free energy: -539.927596 Extrapolated: -539.700029 Dipole-layer corrected work functions: 5.705395, 6.004675 eV Spin contamination: 0.000033 electrons Fermi level: -5.85503 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92489 0.26725 -5.92489 0.26724 0 347 -5.91451 0.25555 -5.91451 0.25555 0 348 -5.89118 0.22442 -5.89118 0.22441 0 349 -5.79884 0.08176 -5.79884 0.08176 1 346 -5.92060 0.26258 -5.92060 0.26258 1 347 -5.87606 0.20120 -5.87606 0.20119 1 348 -5.85540 0.16727 -5.85540 0.16727 1 349 -5.82595 0.11951 -5.82595 0.11951 Gap: 0.029 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00130 0.00426 -0.36833 1 O 0.00084 -0.00738 0.52087 2 O -0.46260 0.00654 -0.67344 3 O 0.46403 0.00445 -0.67386 4 O -0.00067 0.01571 0.01769 5 O -0.02481 0.09939 0.37298 6 O -0.01458 0.00765 -0.02049 7 O 0.01075 0.00902 -0.03692 8 O -0.00212 -0.00008 0.01351 9 O -0.00253 -0.00017 -0.00650 10 O -0.00627 -0.01250 0.00423 11 O -0.00169 -0.01100 0.00500 12 O 0.00172 -0.01174 -0.02194 13 O -0.01355 0.04629 -0.03143 14 O -0.00390 0.00837 -0.31350 15 O 0.00259 -0.01182 0.51361 16 O -0.46876 -0.00359 -0.68138 17 O 0.46816 -0.00503 -0.67840 18 O 0.00072 -0.00426 -0.02316 19 O -0.00732 0.00266 0.04553 20 O -0.00209 -0.00972 -0.04453 21 O 0.00083 -0.00593 -0.05571 22 O -0.00129 -0.00083 0.01013 23 O -0.00103 0.01217 0.00863 24 O 0.00350 0.00362 -0.00364 25 O 0.01194 0.01478 -0.00034 26 O 0.00753 0.01119 0.01155 27 O -0.00504 -0.00583 -0.01583 28 O -0.03428 -0.02612 -0.02790 29 O -0.00388 -0.02966 -0.36611 30 O -0.00377 0.01899 0.51236 31 O -0.45676 -0.00439 -0.68858 32 O 0.45699 -0.00207 -0.68799 33 O 0.00083 -0.00336 -0.00521 34 O -0.01367 -0.17716 0.41093 35 O -0.01315 -0.00488 -0.03827 36 O 0.01207 -0.01428 -0.04326 37 O -0.00195 -0.01174 0.00771 38 O -0.00027 -0.00627 -0.01636 39 O -0.00454 0.00811 -0.00579 40 O 0.00927 -0.00517 -0.00908 41 O 0.03209 0.04796 0.05562 42 O -0.04997 0.00310 0.00345 43 O 0.05961 0.01510 0.01250 44 O 0.00367 0.00076 1.36632 45 O 0.00123 0.00438 1.36974 46 O -0.00592 -0.00204 1.36045 47 Ru 0.00082 0.00193 1.68876 48 Ru -0.00737 -0.02724 -2.32475 49 Ru -0.00142 -0.01833 0.39531 50 Ru 0.01491 -0.06488 -0.41516 51 Ru 0.00776 0.01912 0.00012 52 Ru -0.00180 -0.05898 -0.00393 53 Ru -0.01105 -0.05054 0.02346 54 Ru -0.03368 -0.01707 -0.02181 55 Ru 0.00081 -0.00090 1.66179 56 Ru 0.00259 0.01431 -2.32399 57 Ru -0.01594 0.01701 0.40147 58 Ru 0.01127 0.11553 -0.33995 59 Ru 0.00487 0.00003 -0.00665 60 Ru 0.00305 0.02468 0.01747 61 Ru 0.00983 -0.01729 -0.02872 62 Ru -0.00268 0.01790 -0.00543 63 Ru -0.00113 0.00381 1.69864 64 Ru 0.00224 0.01635 -2.29776 65 Ru 0.00213 -0.03464 0.43072 66 Ru 0.01606 -0.01669 -0.40142 67 Ru -0.01024 -0.01457 -0.01521 68 Ru 0.00261 0.01304 -0.02113 69 Ru -0.01788 0.04338 0.03123 70 O 0.00207 0.00959 -0.02843 71 O -0.00163 -0.00728 0.03428 72 O 0.00986 -0.00812 -0.02188 73 O 0.02037 0.04192 -0.03208 74 Ni 0.00007 0.01589 0.01083 75 O -0.01384 0.02096 -0.04065 76 H -0.00868 0.03380 -0.04159 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194676 -0.004845 20.179119 ( 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 0.018944 0.027280 23.309458 ( 0.0000, 0.0000, 0.0000) 9 O 3.187785 0.002518 22.681364 ( 0.0000, 0.0000, 0.0000) 10 O 1.241692 1.560429 21.390009 ( 0.0000, 0.0000, 0.0000) 11 O 5.145164 1.561588 21.399598 ( 0.0000, 0.0000, 0.0000) 12 O -0.003768 0.049822 25.813726 ( 0.0000, 0.0000, 0.0000) 13 O 4.425600 1.527477 24.653573 ( 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 3.192304 3.108777 20.173748 ( 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 0.015953 3.063277 23.359683 ( 0.0000, 0.0000, 0.0000) 23 O 3.187059 3.084712 22.735705 ( 0.0000, 0.0000, 0.0000) 24 O 1.242085 4.655241 21.411255 ( 0.0000, 0.0000, 0.0000) 25 O 5.148607 4.651847 21.416575 ( 0.0000, 0.0000, 0.0000) 26 O 0.007205 3.093571 25.704465 ( 0.0000, 0.0000, 0.0000) 27 O 4.428002 4.662473 24.608663 ( 0.0000, 0.0000, 0.0000) 28 O 1.974332 4.697221 24.685728 ( 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 3.196062 6.208389 20.179165 ( 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 0.007988 6.152028 23.356507 ( 0.0000, 0.0000, 0.0000) 38 O 3.189162 6.195371 22.726132 ( 0.0000, 0.0000, 0.0000) 39 O 1.251058 7.757719 21.413475 ( 0.0000, 0.0000, 0.0000) 40 O 5.138807 7.760073 21.411275 ( 0.0000, 0.0000, 0.0000) 41 O -0.200467 6.279000 25.891938 ( 0.0000, 0.0000, 0.0000) 42 O 4.437402 7.821600 24.516620 ( 0.0000, 0.0000, 0.0000) 43 O 1.970978 7.790647 24.587518 ( 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 -0.002544 -0.012892 21.415438 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189231 1.550053 21.453421 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212588 -0.012231 24.884919 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013644 1.487363 24.669577 ( 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 -0.002725 3.109042 21.397459 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196095 4.653915 21.460681 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208563 3.135941 24.836295 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015390 4.647617 24.605878 ( 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 -0.002721 6.218298 21.434712 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194612 7.767501 21.451455 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209202 6.276674 24.816035 ( 0.0000, 0.0000, 0.0000) 70 O 3.338545 6.261845 26.511280 ( 0.0000, 0.0000, 0.0000) 71 O 3.209541 3.076009 26.536752 ( 0.0000, 0.0000, 0.0000) 72 O 3.228007 -0.064180 26.575931 ( 0.0000, 0.0000, 0.0000) 73 O 1.988010 1.526458 24.668208 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010531 7.825558 24.598326 ( 0.0000, 0.0000, 1.1000) 75 O 0.488918 6.253762 27.145404 ( 0.0000, 0.0000, 0.0000) 76 H -0.208150 6.618339 27.735213 ( 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 06:20:20 -3.04 +inf -540.137049 3 1 +0.0000 iter: 2 06:21:16 -2.65 -2.29 -547.783634 3 1 +0.0000 iter: 3 06:22:13 -2.79 -1.61 -539.737115 3 1 +0.0000 iter: 4 06:23:09 -3.62 -2.91 -539.739516 3 1 +0.0000 iter: 5 06:24:06 -4.45 -2.85 -539.711848 2 1 +0.0000 iter: 6 06:25:02 -4.73 -3.18 -539.703795 3 1 +0.0000 iter: 7 06:25:59 -5.35 -3.18 -539.701159 3 1 +0.0000 iter: 8 06:26:55 -5.16 -3.43 -539.700660 2 1 +0.0001 iter: 9 06:27:52 -5.81 -3.60 -539.699776 2 1 +0.0001 iter: 10 06:28:48 -5.80 -3.57 -539.699653 2 1 +0.0001 iter: 11 06:29:45 -5.75 -3.78 -539.699270 2 1 +0.0000 iter: 12 06:30:41 -5.91 -3.89 -539.699377 2 1 +0.0000 iter: 13 06:31:38 -6.44 -3.87 -539.699061 2 1 +0.0000 iter: 14 06:32:35 -6.62 -3.84 -539.699374 2 1 +0.0000 iter: 15 06:33:31 -6.45 -3.90 -539.699357 2 1 +0.0001 iter: 16 06:34:27 -6.22 -3.98 -539.699321 2 1 +0.0000 iter: 17 06:35:24 -6.11 -4.05 -539.699130 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-53.939165, -47.433936, -0.093966) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000033) 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, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000033) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.140933 Potential: -575.157060 External: +0.000000 XC: -398.307271 Entropy (-ST): -0.456232 Local: +24.852384 -------------------------- Free energy: -539.927246 Extrapolated: -539.699130 Dipole-layer corrected work functions: 5.708071, 5.993156 eV Spin contamination: 0.000027 electrons Fermi level: -5.85061 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92236 0.26922 -5.92235 0.26922 0 347 -5.90774 0.25272 -5.90774 0.25272 0 348 -5.88911 0.22784 -5.88911 0.22783 0 349 -5.79435 0.08168 -5.79435 0.08168 1 346 -5.91347 0.25951 -5.91347 0.25951 1 347 -5.87250 0.20257 -5.87249 0.20256 1 348 -5.84971 0.16516 -5.84971 0.16516 1 349 -5.82207 0.12035 -5.82207 0.12035 No gap Forces in eV/Ang: 0 O -0.00122 0.00425 -0.36050 1 O 0.00056 -0.00745 0.52226 2 O -0.46224 0.00652 -0.68187 3 O 0.46372 0.00447 -0.68222 4 O -0.00364 0.01449 0.00110 5 O -0.02083 0.10442 0.37789 6 O -0.01257 0.00638 -0.02233 7 O 0.00849 0.00798 -0.03815 8 O -0.00054 0.01521 -0.00067 9 O 0.00011 0.01689 -0.01003 10 O 0.00958 -0.01117 0.00675 11 O -0.00041 -0.00729 0.00805 12 O -0.00288 -0.01603 -0.01001 13 O 0.06066 0.02291 -0.00741 14 O -0.00359 0.00853 -0.30621 15 O 0.00228 -0.01064 0.51616 16 O -0.46821 -0.00365 -0.68997 17 O 0.46772 -0.00506 -0.68687 18 O -0.00191 -0.00525 -0.01673 19 O -0.00399 0.00452 0.04384 20 O -0.00087 -0.00804 -0.04524 21 O -0.00057 -0.00516 -0.05647 22 O -0.01706 0.00475 -0.02194 23 O -0.00309 0.01912 0.02444 24 O -0.00815 -0.01312 -0.00462 25 O -0.00360 0.00369 -0.01202 26 O -0.01820 -0.00230 0.01653 27 O 0.02621 0.01543 -0.02015 28 O -0.00947 0.03474 -0.01320 29 O -0.00323 -0.02888 -0.35857 30 O -0.00404 0.01812 0.51144 31 O -0.45685 -0.00446 -0.69751 32 O 0.45686 -0.00202 -0.69689 33 O 0.00549 0.00130 -0.01740 34 O -0.01436 -0.18283 0.40130 35 O -0.01226 -0.00523 -0.03848 36 O 0.01097 -0.01460 -0.04332 37 O -0.00215 -0.01958 0.03909 38 O -0.01314 -0.01043 -0.00005 39 O 0.00909 0.01247 -0.00871 40 O -0.01629 -0.00011 -0.00624 41 O -0.00077 0.01425 -0.02251 42 O -0.04332 -0.02855 0.00169 43 O 0.04116 -0.00698 0.00386 44 O 0.00344 -0.00003 1.33842 45 O 0.00086 0.00467 1.34208 46 O -0.00660 -0.00148 1.33270 47 Ru 0.00089 0.00192 1.70195 48 Ru -0.00688 -0.02685 -2.35211 49 Ru -0.00091 -0.01760 0.39119 50 Ru 0.01311 -0.06820 -0.41610 51 Ru -0.02362 -0.03114 -0.05310 52 Ru 0.03054 -0.04605 -0.00928 53 Ru -0.01755 0.15612 -0.03876 54 Ru -0.04012 0.10548 -0.01296 55 Ru 0.00091 -0.00089 1.67517 56 Ru 0.00330 0.01376 -2.35089 57 Ru -0.01514 0.01535 0.39728 58 Ru 0.01128 0.11398 -0.34794 59 Ru -0.01934 0.00000 0.01691 60 Ru 0.01742 0.04734 -0.00163 61 Ru 0.02850 -0.09240 -0.05258 62 Ru -0.06684 -0.08135 -0.02959 63 Ru -0.00113 0.00368 1.71218 64 Ru 0.00307 0.01664 -2.32463 65 Ru 0.00161 -0.03524 0.43322 66 Ru 0.01638 -0.01210 -0.40082 67 Ru 0.03031 0.04214 -0.00521 68 Ru 0.01283 -0.01586 0.00326 69 Ru -0.02742 -0.01372 -0.13469 70 O 0.00187 0.00694 0.10448 71 O 0.00055 -0.00434 0.03630 72 O 0.00598 -0.00198 0.03158 73 O -0.02561 -0.00281 -0.01171 74 Ni -0.02021 -0.01010 0.02501 75 O -0.03230 0.03144 0.01094 76 H 0.01361 0.03540 -0.02752 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O ONi O O Ru O ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194716 -0.004742 20.179033 ( 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 0.019289 0.027614 23.309777 ( 0.0000, 0.0000, 0.0000) 9 O 3.187997 0.003541 22.680780 ( 0.0000, 0.0000, 0.0000) 10 O 1.241862 1.560361 21.390061 ( 0.0000, 0.0000, 0.0000) 11 O 5.145342 1.561543 21.399671 ( 0.0000, 0.0000, 0.0000) 12 O -0.003955 0.050539 25.814223 ( 0.0000, 0.0000, 0.0000) 13 O 4.428393 1.527525 24.654343 ( 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 3.192141 3.108992 20.173872 ( 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 0.015765 3.062548 23.359397 ( 0.0000, 0.0000, 0.0000) 23 O 3.187402 3.085040 22.737135 ( 0.0000, 0.0000, 0.0000) 24 O 1.241222 4.654644 21.411077 ( 0.0000, 0.0000, 0.0000) 25 O 5.148150 4.651796 21.416286 ( 0.0000, 0.0000, 0.0000) 26 O 0.007347 3.092948 25.706761 ( 0.0000, 0.0000, 0.0000) 27 O 4.429936 4.661884 24.608648 ( 0.0000, 0.0000, 0.0000) 28 O 1.975490 4.698069 24.686686 ( 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 3.196063 6.208503 20.178655 ( 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 0.008411 6.151232 23.358112 ( 0.0000, 0.0000, 0.0000) 38 O 3.187985 6.195009 22.726409 ( 0.0000, 0.0000, 0.0000) 39 O 1.251385 7.758046 21.413380 ( 0.0000, 0.0000, 0.0000) 40 O 5.137716 7.760047 21.411806 ( 0.0000, 0.0000, 0.0000) 41 O -0.198242 6.278501 25.889535 ( 0.0000, 0.0000, 0.0000) 42 O 4.437501 7.821266 24.516694 ( 0.0000, 0.0000, 0.0000) 43 O 1.971130 7.790652 24.587753 ( 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 -0.003174 -0.013734 21.414775 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189876 1.550356 21.453390 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212966 -0.009359 24.884906 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014276 1.488800 24.671048 ( 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 -0.003340 3.108934 21.397845 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195873 4.654527 21.460475 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210252 3.134468 24.836801 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015360 4.645262 24.605947 ( 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 -0.002183 6.219321 21.435757 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194582 7.767122 21.451966 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.209616 6.276246 24.815864 ( 0.0000, 0.0000, 0.0000) 70 O 3.337922 6.262039 26.512979 ( 0.0000, 0.0000, 0.0000) 71 O 3.210033 3.075711 26.537440 ( 0.0000, 0.0000, 0.0000) 72 O 3.228026 -0.064056 26.576396 ( 0.0000, 0.0000, 0.0000) 73 O 1.987883 1.525697 24.669073 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010161 7.825298 24.598814 ( 0.0000, 0.0000, 1.1000) 75 O 0.490110 6.252550 27.143672 ( 0.0000, 0.0000, 0.0000) 76 H -0.205223 6.615409 27.735737 ( 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 06:37:55 -2.29 +inf -556.683481 4 1 +0.0000 iter: 2 06:38:51 -1.26 -1.53 -666.827742 36 1 +0.0000 iter: 3 06:39:48 -1.61 -1.16 -540.352992 37 1 +0.0000 iter: 4 06:40:44 -2.24 -2.21 -539.841692 3 1 +0.0000 iter: 5 06:41:41 -2.83 -2.55 -539.769669 2 1 +0.0000 iter: 6 06:42:37 -3.44 -2.76 -539.725291 3 1 +0.0000 iter: 7 06:43:34 -3.84 -2.92 -539.711176 3 1 +0.0000 iter: 8 06:44:30 -4.23 -3.17 -539.708585 2 1 +0.0000 iter: 9 06:45:27 -4.42 -3.15 -539.703679 3 1 +0.0000 iter: 10 06:46:24 -4.71 -3.37 -539.702522 3 1 +0.0000 iter: 11 06:47:20 -4.95 -3.46 -539.703988 2 1 +0.0000 iter: 12 06:48:17 -5.74 -3.39 -539.702348 2 1 +0.0000 iter: 13 06:49:14 -5.78 -3.52 -539.702543 2 1 +0.0000 iter: 14 06:50:10 -5.73 -3.52 -539.701776 3 1 +0.0001 iter: 15 06:51:07 -5.75 -3.64 -539.701433 2 1 +0.0001 iter: 16 06:52:03 -5.70 -3.74 -539.700812 3 1 +0.0001 iter: 17 06:53:00 -6.41 -3.67 -539.700924 2 1 +0.0001 iter: 18 06:53:56 -6.68 -3.87 -539.700658 2 1 +0.0001 iter: 19 06:54:53 -6.32 -3.89 -539.700211 2 1 +0.0000 iter: 20 06:55:49 -6.39 -4.11 -539.700100 2 1 +0.0000 Converged after 20 iterations. Dipole moment: (-53.993952, -47.729114, -0.097783) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000014) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000002) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000020) 75 O ( 0.000000, 0.000000, -0.000000) 76 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2982441.544052) Kinetic: +409.164230 Potential: -575.236085 External: +0.000000 XC: -398.264171 Entropy (-ST): -0.455852 Local: +24.863852 -------------------------- Free energy: -539.928026 Extrapolated: -539.700100 Dipole-layer corrected work functions: 5.704012, 6.000678 eV Spin contamination: 0.000024 electrons Fermi level: -5.85234 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 346 -5.92245 0.26751 -5.92245 0.26751 0 347 -5.91133 0.25496 -5.91133 0.25496 0 348 -5.88882 0.22489 -5.88881 0.22489 0 349 -5.79650 0.08219 -5.79650 0.08219 1 346 -5.91730 0.26189 -5.91729 0.26189 1 347 -5.87319 0.20092 -5.87319 0.20092 1 348 -5.85242 0.16679 -5.85242 0.16679 1 349 -5.82334 0.11964 -5.82334 0.11964 Gap: 0.029 eV Transition (v -> c): (s=1, k=1, n=348, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=349, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00134 0.00436 -0.35974 1 O 0.00090 -0.00731 0.52391 2 O -0.46357 0.00664 -0.67010 3 O 0.46502 0.00459 -0.67057 4 O -0.00053 0.01378 0.00874 5 O -0.02360 0.09987 0.37808 6 O -0.01902 0.00691 -0.02060 7 O 0.01518 0.00831 -0.03682 8 O -0.00111 0.00482 0.00647 9 O 0.00039 0.01217 -0.01085 10 O 0.00265 -0.00283 0.00617 11 O 0.00025 -0.00289 0.00738 12 O 0.00019 -0.00275 -0.00752 13 O 0.04128 0.01952 -0.00011 14 O -0.00396 0.00776 -0.30558 15 O 0.00260 -0.01160 0.51623 16 O -0.46968 -0.00367 -0.67826 17 O 0.46916 -0.00509 -0.67516 18 O -0.00157 -0.00622 -0.00025 19 O -0.00672 0.00238 0.04327 20 O -0.00679 -0.00935 -0.04466 21 O 0.00557 -0.00543 -0.05599 22 O -0.00481 0.01328 0.01018 23 O -0.00193 0.01035 0.03042 24 O -0.01295 -0.00881 -0.00117 25 O -0.00982 -0.00065 -0.00321 26 O 0.00779 -0.00143 0.01820 27 O 0.03744 -0.01030 -0.00683 28 O 0.01009 0.01801 -0.00443 29 O -0.00327 -0.02906 -0.35884 30 O -0.00380 0.01889 0.51477 31 O -0.45794 -0.00451 -0.68560 32 O 0.45804 -0.00210 -0.68488 33 O 0.00177 -0.00148 -0.00087 34 O -0.01457 -0.17799 0.40238 35 O -0.01908 -0.00437 -0.03755 36 O 0.01812 -0.01424 -0.04266 37 O -0.00025 -0.01798 0.02505 38 O -0.01611 -0.00628 -0.01105 39 O 0.00077 0.00453 -0.00534 40 O -0.01424 0.00057 0.00144 41 O 0.00019 0.02556 -0.00282 42 O -0.02347 -0.02183 0.00448 43 O 0.03043 -0.00044 0.00861 44 O 0.00365 0.00056 1.35046 45 O 0.00125 0.00426 1.35390 46 O -0.00641 -0.00179 1.34415 47 Ru 0.00080 0.00196 1.70687 48 Ru -0.00728 -0.02687 -2.31963 49 Ru -0.00129 -0.01801 0.39224 50 Ru 0.01444 -0.06732 -0.41464 51 Ru 0.00265 0.01072 -0.00481 52 Ru -0.00202 -0.03778 -0.00219 53 Ru -0.00733 0.00254 0.00262 54 Ru -0.02752 0.00809 -0.02611 55 Ru 0.00083 -0.00073 1.67962 56 Ru 0.00271 0.01449 -2.31909 57 Ru -0.01569 0.01615 0.39762 58 Ru 0.01118 0.11500 -0.34121 59 Ru 0.00422 0.00067 0.00632 60 Ru 0.00711 0.01930 0.02028 61 Ru -0.00558 -0.02270 -0.03311 62 Ru -0.01576 -0.00073 0.00148 63 Ru -0.00124 0.00360 1.71646 64 Ru 0.00257 0.01580 -2.29183 65 Ru 0.00182 -0.03417 0.42797 66 Ru 0.01568 -0.01361 -0.40283 67 Ru -0.00355 -0.00421 -0.01072 68 Ru 0.00456 0.00125 -0.00646 69 Ru -0.01091 0.01331 -0.03367 70 O 0.00204 0.01679 0.04537 71 O 0.00009 -0.00033 0.03300 72 O 0.00900 -0.01978 0.00868 73 O 0.00020 -0.01128 -0.00504 74 Ni -0.00455 0.01086 0.02320 75 O -0.01586 0.01115 0.00420 76 H 0.00260 0.02159 -0.01792 Writing to Ni-A-OOH1-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 46.017 46.015 0.1% | Symmetrize density: 0.001 0.001 0.0% | Forces: 1028.485 1028.485 1.5% || Hamiltonian: 40.924 0.022 0.0% | Atomic: 4.403 0.034 0.0% | XC Correction: 4.369 4.369 0.0% | Calculate atomic Hamiltonians: 0.489 0.489 0.0% | Communicate: 15.192 15.192 0.0% | Hartree integrate/restrict: 0.353 0.353 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 8.029 3.605 0.0% | Communicate bwd 0: 0.800 0.800 0.0% | Communicate bwd 1: 0.797 0.797 0.0% | Communicate fwd 0: 0.649 0.649 0.0% | Communicate fwd 1: 0.879 0.879 0.0% | fft: 0.579 0.579 0.0% | fft2: 0.720 0.720 0.0% | XC 3D grid: 12.401 12.401 0.0% | vbar: 0.035 0.035 0.0% | LCAO initialization: 11.649 0.759 0.0% | LCAO eigensolver: 2.488 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.771 1.771 0.0% | Orbital Layouts: 0.708 0.708 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 7.160 7.160 0.0% | Set positions (LCAO WFS): 1.242 1.006 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: 0.112 0.112 0.0% | mktci: 0.121 0.121 0.0% | Redistribute: 0.048 0.048 0.0% | SCF-cycle: 63551.762 36.192 0.1% | Davidson: 62230.951 11889.883 17.4% |------| Apply hamiltonian: 1558.890 1558.890 2.3% || Subspace diag: 9065.828 0.459 0.0% | calc_h_matrix: 3647.323 2421.066 3.5% || Apply hamiltonian: 1226.257 1226.257 1.8% || diagonalize: 488.808 488.808 0.7% | rotate_psi: 4929.238 4929.238 7.2% |--| calc. matrices: 25957.713 17403.770 25.5% |---------| Apply hamiltonian: 8553.943 8553.943 12.5% |----| diagonalize: 4040.100 4040.100 5.9% |-| rotate_psi: 9718.538 9718.538 14.2% |-----| Density: 159.329 0.023 0.0% | Atomic density matrices: 21.500 21.500 0.0% | Mix: 9.286 9.286 0.0% | Multipole moments: 0.563 0.563 0.0% | Pseudo density: 127.956 127.933 0.2% | Symmetrize density: 0.023 0.023 0.0% | Hamiltonian: 789.275 0.432 0.0% | Atomic: 85.111 0.681 0.0% | XC Correction: 84.430 84.430 0.1% | Calculate atomic Hamiltonians: 9.386 9.386 0.0% | Communicate: 293.056 293.056 0.4% | Hartree integrate/restrict: 6.941 6.941 0.0% | Poisson: 154.790 69.556 0.1% | Communicate bwd 0: 15.462 15.462 0.0% | Communicate bwd 1: 15.265 15.265 0.0% | Communicate fwd 0: 12.473 12.473 0.0% | Communicate fwd 1: 16.892 16.892 0.0% | fft: 11.260 11.260 0.0% | fft2: 13.882 13.882 0.0% | XC 3D grid: 238.894 238.894 0.3% | vbar: 0.665 0.665 0.0% | Orthonormalize: 336.016 0.037 0.0% | calc_s_matrix: 54.448 54.448 0.1% | inverse-cholesky: 163.790 163.790 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 117.735 117.735 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 3704.697 3704.697 5.4% |-| ------------------------------------------------------------------- Total: 68383.583 100.0% Memory usage: 737.30 MiB Date: Fri Oct 7 06:56:10 2022