___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node249.cluster Date: Thu Oct 27 03:55:11 2022 Arch: x86_64 Pid: 259782 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: -2980398.564869 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: 107.63 MiB Calculator: 441.05 MiB Density: 13.38 MiB Arrays: 4.20 MiB Localized functions: 8.01 MiB Mixer: 1.17 MiB Hamiltonian: 3.65 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 424.02 MiB Arrays psit_nG: 295.31 MiB Eigensolver: 126.54 MiB Projections: 1.06 MiB Projectors: 1.11 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 516 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 691 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195029 0.001390 20.179427 ( 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 0.003510 0.059935 23.324722 ( 0.0000, 0.0000, 0.0000) 9 O 3.204754 0.008463 22.681983 ( 0.0000, 0.0000, 0.0000) 10 O 1.245163 1.569320 21.395832 ( 0.0000, 0.0000, 0.0000) 11 O 5.148757 1.567468 21.393304 ( 0.0000, 0.0000, 0.0000) 12 O 0.008187 0.127239 25.875648 ( 0.0000, 0.0000, 0.0000) 13 O 4.421466 1.544215 24.655199 ( 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 3.196614 3.113906 20.170220 ( 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 -0.001581 3.078279 23.354685 ( 0.0000, 0.0000, 0.0000) 23 O 3.205169 3.096441 22.728787 ( 0.0000, 0.0000, 0.0000) 24 O 1.242866 4.657156 21.409408 ( 0.0000, 0.0000, 0.0000) 25 O 5.148569 4.657254 21.408960 ( 0.0000, 0.0000, 0.0000) 26 O 0.012014 3.110871 25.704760 ( 0.0000, 0.0000, 0.0000) 27 O 4.433716 4.698464 24.669296 ( 0.0000, 0.0000, 0.0000) 28 O 1.981880 4.684335 24.633465 ( 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 3.194981 6.215542 20.175434 ( 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 0.000436 6.119980 23.355177 ( 0.0000, 0.0000, 0.0000) 38 O 3.209542 6.204450 22.734757 ( 0.0000, 0.0000, 0.0000) 39 O 1.248092 7.769531 21.424035 ( 0.0000, 0.0000, 0.0000) 40 O 5.145639 7.770744 21.424478 ( 0.0000, 0.0000, 0.0000) 41 O -0.043149 6.204845 25.974854 ( 0.0000, 0.0000, 0.0000) 42 O 4.431587 7.816934 24.623631 ( 0.0000, 0.0000, 0.0000) 43 O 1.985196 7.829723 24.591237 ( 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 -0.001035 0.005844 21.424496 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196541 1.554426 21.454770 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203135 0.009236 24.928185 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008759 1.493015 24.682424 ( 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 -0.001890 3.113591 21.399137 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194042 4.664076 21.459539 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205061 3.157615 24.843454 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012307 4.659642 24.626618 ( 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 -0.002287 6.217699 21.437726 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194858 7.771445 21.460394 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.215262 6.304686 24.832620 ( 0.0000, 0.0000, 0.0000) 70 O 3.110489 6.227074 26.533046 ( 0.0000, 0.0000, 0.0000) 71 O 3.193860 3.076023 26.532013 ( 0.0000, 0.0000, 0.0000) 72 O 3.185535 0.000130 26.611136 ( 0.0000, 0.0000, 0.0000) 73 O 1.990361 1.546448 24.645640 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.013603 7.811619 24.673235 ( 0.0000, 0.0000, 1.1000) 75 H 0.697851 6.200181 26.615270 ( 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 03:56:29 +0.74 +inf -667.733248 3 1 +0.0498 iter: 2 03:57:29 -0.27 -1.00 -678.400484 3 1 +0.0136 iter: 3 03:58:29 -0.72 -0.98 -660.559383 4 1 +0.0243 iter: 4 03:59:28 -0.45 -1.01 -601.429685 37 1 +0.0046 iter: 5 04:00:28 -0.34 -1.16 -594.426371 36 1 +0.0030 iter: 6 04:01:28 -0.81 -1.16 -562.321757 37 1 +0.0098 iter: 7 04:02:28 -1.05 -1.27 -554.364240 32 1 +0.0127 iter: 8 04:03:28 -1.65 -1.33 -541.320846 4 1 +0.0130 iter: 9 04:04:27 -1.80 -1.42 -538.868580 4 1 +0.0144 iter: 10 04:05:27 -1.56 -1.46 -537.303712 3 1 +0.0096 iter: 11 04:06:27 -1.86 -1.50 -542.282133 3 1 +0.0080 iter: 12 04:07:26 -2.37 -1.45 -536.159433 3 1 +0.0079 iter: 13 04:08:26 -2.97 -1.54 -536.053938 3 1 +0.0095 iter: 14 04:09:25 -2.95 -1.55 -535.776141 3 1 +0.0131 iter: 15 04:10:25 -2.20 -1.58 -538.851060 36 1 +0.0036 iter: 16 04:11:25 -2.17 -1.62 -536.352702 3 1 +0.0191 iter: 17 04:12:25 -2.43 -1.69 -535.754708 4 1 +0.0053 iter: 18 04:13:25 -2.69 -1.80 -535.489725 4 1 +0.0172 iter: 19 04:14:24 -2.74 -1.89 -535.579713 3 1 +0.0159 iter: 20 04:15:24 -2.51 -2.05 -535.771787 4 1 +0.0290 iter: 21 04:16:24 -2.82 -2.17 -536.097004 2 1 +0.0070 iter: 22 04:17:24 -3.21 -2.11 -535.781523 3 1 +0.0212 iter: 23 04:18:23 -3.19 -2.17 -535.658627 3 1 +0.0167 iter: 24 04:19:23 -2.95 -2.26 -535.606559 2 1 +0.0243 iter: 25 04:20:23 -3.36 -2.26 -535.576548 3 1 +0.0029 iter: 26 04:21:23 -3.30 -2.28 -536.340630 3 1 -0.0045 iter: 27 04:22:22 -3.17 -2.01 -535.451006 3 1 -0.0005 iter: 28 04:23:22 -3.40 -2.36 -535.420617 3 1 +0.0004 iter: 29 04:24:22 -3.91 -2.40 -535.409689 3 1 -0.0022 iter: 30 04:25:22 -3.55 -2.41 -535.365766 3 1 -0.0046 iter: 31 04:26:21 -3.70 -2.51 -535.373615 2 1 -0.0057 iter: 32 04:27:21 -3.81 -2.47 -535.350880 3 1 -0.0057 iter: 33 04:28:21 -3.75 -2.57 -535.334737 3 1 -0.0072 iter: 34 04:29:21 -3.61 -2.66 -535.333413 3 1 -0.0053 iter: 35 04:30:21 -3.65 -2.71 -535.472737 3 1 -0.0043 iter: 36 04:31:21 -3.91 -2.41 -535.340079 3 1 -0.0056 iter: 37 04:32:20 -4.30 -2.73 -535.338525 3 1 -0.0056 iter: 38 04:33:20 -4.15 -2.76 -535.344847 3 1 -0.0073 iter: 39 04:34:20 -4.47 -2.77 -535.344089 2 1 -0.0055 iter: 40 04:35:20 -4.69 -2.77 -535.364217 3 1 -0.0055 iter: 41 04:36:19 -4.23 -2.71 -535.340172 3 1 -0.0066 iter: 42 04:37:19 -4.45 -2.82 -535.337865 3 1 -0.0066 iter: 43 04:38:18 -4.57 -2.86 -535.331042 3 1 -0.0089 iter: 44 04:39:18 -4.40 -2.92 -535.334515 3 1 -0.0090 iter: 45 04:40:18 -4.15 -2.85 -535.324849 3 1 -0.0121 iter: 46 04:41:17 -4.40 -3.06 -535.316060 3 1 -0.0152 iter: 47 04:42:17 -4.59 -3.19 -535.314598 3 1 -0.0156 iter: 48 04:43:17 -5.29 -3.23 -535.317111 3 1 -0.0221 iter: 49 04:44:16 -5.23 -3.20 -535.313227 3 1 -0.0182 iter: 50 04:45:16 -4.85 -3.33 -535.312381 3 1 -0.0311 iter: 51 04:46:16 -5.65 -3.44 -535.311739 2 1 -0.0097 iter: 52 04:47:15 -5.28 -3.45 -535.313166 2 1 -0.0165 iter: 53 04:48:15 -5.57 -3.41 -535.311160 3 1 +0.0076 iter: 54 04:49:15 -5.78 -3.49 -535.311445 2 1 -0.0046 iter: 55 04:50:14 -5.52 -3.54 -535.311125 3 1 +0.0012 iter: 56 04:51:14 -5.30 -3.70 -535.309979 2 1 -0.0155 iter: 57 04:52:14 -5.60 -3.83 -535.311591 2 1 -0.0085 iter: 58 04:53:14 -6.27 -3.66 -535.310384 2 1 -0.0226 iter: 59 04:54:13 -6.79 -3.95 -535.310453 2 1 -0.0096 iter: 60 04:55:13 -6.91 -3.94 -535.310622 2 1 -0.0275 iter: 61 04:56:13 -6.95 -3.96 -535.309993 2 1 -0.0089 iter: 62 04:57:13 -6.68 -3.89 -535.310614 2 1 -0.0329 iter: 63 04:58:12 -6.46 -4.00 -535.310474 2 1 -0.0121 Converged after 63 iterations. Dipole moment: (-60.219676, -61.846903, -0.241790) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.008286) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000129) 1 O ( 0.000000, 0.000000, -0.000442) 2 O ( 0.000000, 0.000000, -0.000072) 3 O ( 0.000000, 0.000000, -0.000072) 4 O ( 0.000000, 0.000000, 0.000174) 5 O ( 0.000000, 0.000000, 0.000014) 6 O ( 0.000000, 0.000000, -0.000026) 7 O ( 0.000000, 0.000000, -0.000021) 8 O ( 0.000000, 0.000000, 0.000210) 9 O ( 0.000000, 0.000000, 0.000015) 10 O ( 0.000000, 0.000000, -0.000029) 11 O ( 0.000000, 0.000000, -0.000024) 12 O ( 0.000000, 0.000000, 0.004245) 13 O ( 0.000000, 0.000000, 0.000154) 14 O ( 0.000000, 0.000000, -0.000052) 15 O ( 0.000000, 0.000000, -0.000473) 16 O ( 0.000000, 0.000000, -0.000090) 17 O ( 0.000000, 0.000000, -0.000089) 18 O ( 0.000000, 0.000000, 0.000144) 19 O ( 0.000000, 0.000000, 0.000201) 20 O ( 0.000000, 0.000000, -0.000025) 21 O ( 0.000000, 0.000000, -0.000022) 22 O ( 0.000000, 0.000000, -0.000600) 23 O ( 0.000000, 0.000000, -0.000299) 24 O ( 0.000000, 0.000000, -0.000004) 25 O ( 0.000000, 0.000000, -0.000004) 26 O ( 0.000000, 0.000000, 0.000083) 27 O ( 0.000000, 0.000000, -0.000065) 28 O ( 0.000000, 0.000000, -0.000061) 29 O ( 0.000000, 0.000000, -0.000166) 30 O ( 0.000000, 0.000000, -0.000409) 31 O ( 0.000000, 0.000000, -0.000100) 32 O ( 0.000000, 0.000000, -0.000102) 33 O ( 0.000000, 0.000000, 0.000157) 34 O ( 0.000000, 0.000000, 0.000022) 35 O ( 0.000000, 0.000000, -0.000015) 36 O ( 0.000000, 0.000000, -0.000012) 37 O ( 0.000000, 0.000000, -0.000080) 38 O ( 0.000000, 0.000000, -0.000169) 39 O ( 0.000000, 0.000000, -0.000008) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000137) 42 O ( 0.000000, 0.000000, 0.000026) 43 O ( 0.000000, 0.000000, 0.000045) 44 O ( 0.000000, 0.000000, -0.001779) 45 O ( 0.000000, 0.000000, -0.000963) 46 O ( 0.000000, 0.000000, -0.001945) 47 Ru ( 0.000000, 0.000000, -0.000821) 48 Ru ( 0.000000, 0.000000, -0.003500) 49 Ru ( 0.000000, 0.000000, 0.000492) 50 Ru ( 0.000000, 0.000000, 0.000162) 51 Ru ( 0.000000, 0.000000, -0.000736) 52 Ru ( 0.000000, 0.000000, 0.000554) 53 Ru ( 0.000000, 0.000000, 0.000307) 54 Ru ( 0.000000, 0.000000, 0.010774) 55 Ru ( 0.000000, 0.000000, -0.000819) 56 Ru ( 0.000000, 0.000000, -0.004691) 57 Ru ( 0.000000, 0.000000, 0.000331) 58 Ru ( 0.000000, 0.000000, -0.000039) 59 Ru ( 0.000000, 0.000000, -0.001538) 60 Ru ( 0.000000, 0.000000, -0.000249) 61 Ru ( 0.000000, 0.000000, 0.001158) 62 Ru ( 0.000000, 0.000000, -0.003302) 63 Ru ( 0.000000, 0.000000, -0.001087) 64 Ru ( 0.000000, 0.000000, -0.010431) 65 Ru ( 0.000000, 0.000000, 0.000650) 66 Ru ( 0.000000, 0.000000, -0.000317) 67 Ru ( 0.000000, 0.000000, 0.000607) 68 Ru ( 0.000000, 0.000000, -0.000030) 69 Ru ( 0.000000, 0.000000, 0.002258) 70 O ( 0.000000, 0.000000, 0.001276) 71 O ( 0.000000, 0.000000, 0.000910) 72 O ( 0.000000, 0.000000, 0.000258) 73 O ( 0.000000, 0.000000, 0.000158) 74 Ni ( 0.000000, 0.000000, 0.002468) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.610545 Potential: -564.873801 External: +0.000000 XC: -393.139400 Entropy (-ST): -0.465856 Local: +24.325110 -------------------------- Free energy: -535.543402 Extrapolated: -535.310474 Dipole-layer corrected work functions: 5.706192, 6.439762 eV Spin contamination: 0.034082 electrons Fermi level: -6.07298 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.13988 0.26405 -6.13956 0.26370 0 344 -6.13023 0.25287 -6.13421 0.25762 0 345 -6.10971 0.22528 -6.10900 0.22424 0 346 -6.01718 0.08225 -6.01711 0.08217 1 343 -6.13570 0.25936 -6.14138 0.26569 1 344 -6.09526 0.20321 -6.09378 0.20084 1 345 -6.07489 0.16985 -6.07536 0.17064 1 346 -6.03526 0.10662 -6.03585 0.10748 Gap: 0.038 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00029 0.00100 -0.35509 1 O -0.00206 -0.00325 0.50438 2 O -0.46276 0.00678 -0.68292 3 O 0.46343 0.00716 -0.68192 4 O 0.00268 -0.03186 0.06276 5 O -0.00182 0.14694 0.46440 6 O -0.02307 0.01222 -0.02945 7 O 0.02144 0.01118 -0.02905 8 O -0.01171 -0.27658 0.00929 9 O -0.01318 -0.05032 -0.01405 10 O 0.05450 0.01919 0.00429 11 O -0.04320 0.02439 0.00324 12 O 0.00707 -0.32917 -0.12247 13 O 0.04111 -0.05043 0.08720 14 O -0.00121 0.01398 -0.28878 15 O -0.00181 -0.01813 0.50524 16 O -0.46488 -0.00646 -0.68826 17 O 0.46613 -0.00524 -0.68914 18 O -0.00077 -0.00528 0.08249 19 O 0.00483 0.01732 0.02490 20 O -0.00847 -0.00204 -0.04835 21 O 0.00630 -0.00375 -0.05219 22 O 0.00213 -0.12027 0.13841 23 O 0.00302 0.01523 0.02067 24 O 0.03268 -0.03340 -0.01187 25 O -0.02179 -0.03294 -0.00745 26 O -0.00979 -0.00742 -0.01193 27 O -0.02503 0.02087 0.04462 28 O -0.04112 0.05252 0.01580 29 O -0.00112 -0.01851 -0.34915 30 O 0.00532 0.01886 0.50380 31 O -0.45452 -0.00211 -0.69947 32 O 0.45722 -0.00591 -0.69885 33 O -0.00731 0.00808 0.04485 34 O -0.00546 -0.15689 0.45184 35 O -0.02588 -0.00363 -0.03971 36 O 0.02276 -0.00063 -0.04685 37 O 0.00655 0.11245 0.03683 38 O -0.01148 -0.02819 0.03106 39 O 0.06636 -0.01572 -0.05543 40 O -0.07558 -0.01462 -0.05714 41 O -0.02163 0.35340 0.02936 42 O 0.27891 0.02665 -0.06567 43 O -0.35334 -0.02854 -0.06931 44 O -0.00227 -0.00044 1.36273 45 O -0.00028 -0.00111 1.35952 46 O 0.00647 0.00067 1.35024 47 Ru -0.00105 0.00018 1.70651 48 Ru 0.00384 -0.02254 -2.33619 49 Ru 0.00163 -0.02266 0.40829 50 Ru 0.00027 -0.08179 -0.40649 51 Ru 0.00588 -0.32740 0.14589 52 Ru 0.00557 -0.03295 -0.01549 53 Ru 0.02303 0.31172 -0.23261 54 Ru 0.01357 0.36915 -0.00730 55 Ru 0.00015 -0.00134 1.67668 56 Ru -0.00664 0.01452 -2.33543 57 Ru 0.00936 0.03154 0.38573 58 Ru 0.00255 0.10568 -0.34885 59 Ru -0.01667 0.07156 -0.01391 60 Ru 0.00350 -0.01139 0.05174 61 Ru 0.03804 -0.02303 -0.44567 62 Ru 0.04831 -0.22293 -0.16062 63 Ru -0.00087 0.00763 1.71455 64 Ru -0.00727 0.01276 -2.31585 65 Ru -0.00809 -0.01464 0.43003 66 Ru 0.00940 -0.00903 -0.39148 67 Ru 0.00253 0.17377 0.11471 68 Ru 0.01759 0.12587 -0.05042 69 Ru 0.03450 -0.31047 -0.16287 70 O -0.03181 0.00305 0.12883 71 O -0.00843 -0.00460 0.39899 72 O 0.01531 -0.01790 0.22096 73 O -0.05851 -0.06055 0.08089 74 Ni 0.07173 0.23435 -0.07030 75 H -0.02349 0.03299 -0.08242 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195068 0.000935 20.180324 ( 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 0.003343 0.055984 23.324855 ( 0.0000, 0.0000, 0.0000) 9 O 3.204565 0.007744 22.681782 ( 0.0000, 0.0000, 0.0000) 10 O 1.245942 1.569595 21.395894 ( 0.0000, 0.0000, 0.0000) 11 O 5.148140 1.567816 21.393350 ( 0.0000, 0.0000, 0.0000) 12 O 0.008288 0.122536 25.873898 ( 0.0000, 0.0000, 0.0000) 13 O 4.422054 1.543495 24.656445 ( 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 3.196603 3.113831 20.171398 ( 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 -0.001550 3.076561 23.356663 ( 0.0000, 0.0000, 0.0000) 23 O 3.205212 3.096659 22.729082 ( 0.0000, 0.0000, 0.0000) 24 O 1.243333 4.656679 21.409238 ( 0.0000, 0.0000, 0.0000) 25 O 5.148257 4.656783 21.408854 ( 0.0000, 0.0000, 0.0000) 26 O 0.011874 3.110765 25.704590 ( 0.0000, 0.0000, 0.0000) 27 O 4.433358 4.698762 24.669933 ( 0.0000, 0.0000, 0.0000) 28 O 1.981293 4.685085 24.633690 ( 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 3.194876 6.215658 20.176074 ( 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 0.000530 6.121586 23.355703 ( 0.0000, 0.0000, 0.0000) 38 O 3.209378 6.204047 22.735200 ( 0.0000, 0.0000, 0.0000) 39 O 1.249040 7.769307 21.423243 ( 0.0000, 0.0000, 0.0000) 40 O 5.144559 7.770535 21.423662 ( 0.0000, 0.0000, 0.0000) 41 O -0.043458 6.209894 25.975274 ( 0.0000, 0.0000, 0.0000) 42 O 4.435572 7.817314 24.622693 ( 0.0000, 0.0000, 0.0000) 43 O 1.980148 7.829316 24.590247 ( 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 -0.000951 0.001166 21.426580 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196621 1.553955 21.454549 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203463 0.013689 24.924862 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008953 1.498288 24.682319 ( 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 -0.002128 3.114614 21.398938 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194092 4.663914 21.460278 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205604 3.157286 24.837087 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012997 4.656457 24.624324 ( 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 -0.002251 6.220181 21.439364 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195109 7.773244 21.459674 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.215755 6.300251 24.830293 ( 0.0000, 0.0000, 0.0000) 70 O 3.110035 6.227118 26.534886 ( 0.0000, 0.0000, 0.0000) 71 O 3.193739 3.075957 26.537713 ( 0.0000, 0.0000, 0.0000) 72 O 3.185754 -0.000126 26.614293 ( 0.0000, 0.0000, 0.0000) 73 O 1.989525 1.545583 24.646795 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.014628 7.814967 24.672231 ( 0.0000, 0.0000, 1.1000) 75 H 0.697515 6.200652 26.614092 ( 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 05:01:03 -2.67 +inf -535.668839 3 1 -0.0203 iter: 2 05:02:03 -2.63 -2.29 -540.358791 3 1 -0.0212 iter: 3 05:03:03 -2.83 -1.80 -535.389211 3 1 -0.0307 iter: 4 05:04:02 -3.59 -2.75 -535.349144 3 1 -0.0220 iter: 5 05:05:02 -3.99 -3.05 -535.339458 2 1 -0.0099 iter: 6 05:06:02 -4.94 -3.04 -535.340679 3 1 -0.0321 iter: 7 05:07:02 -4.94 -3.20 -535.333288 2 1 -0.0693 iter: 8 05:08:01 -5.14 -3.26 -535.331713 2 1 -0.0562 iter: 9 05:09:01 -5.24 -3.49 -535.331858 2 1 -0.1086 iter: 10 05:10:01 -5.68 -3.59 -535.331521 2 1 -0.1194 iter: 11 05:11:01 -5.46 -3.63 -535.332877 2 1 -0.1458 iter: 12 05:12:01 -5.81 -3.63 -535.331852 2 1 -0.1896 iter: 13 05:13:00 -5.46 -3.60 -535.334356 2 1 -0.2086 iter: 14 05:14:00 -5.40 -3.64 -535.333529 2 1 -0.2717 iter: 15 05:15:00 -5.44 -3.82 -535.335656 2 1 -0.3732 iter: 16 05:16:00 -5.27 -3.65 -535.333248 2 1 -0.2869 iter: 17 05:16:59 -5.49 -3.81 -535.334309 2 1 -0.4176 iter: 18 05:17:59 -5.04 -3.89 -535.331923 2 1 -0.0145 iter: 19 05:18:59 -5.48 -3.90 -535.332632 2 1 -0.0280 iter: 20 05:19:58 -5.25 -4.01 -535.330567 2 1 +0.0205 iter: 21 05:20:58 -5.92 -4.02 -535.330777 2 1 +0.0203 iter: 22 05:21:57 -6.43 -4.23 -535.330584 2 1 +0.0195 Converged after 22 iterations. Dipole moment: (-60.252228, -61.374825, -0.256155) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.020828) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000143) 1 O ( 0.000000, 0.000000, 0.000029) 2 O ( 0.000000, 0.000000, -0.000034) 3 O ( 0.000000, 0.000000, -0.000031) 4 O ( 0.000000, 0.000000, 0.000186) 5 O ( 0.000000, 0.000000, 0.000006) 6 O ( 0.000000, 0.000000, -0.000011) 7 O ( 0.000000, 0.000000, -0.000011) 8 O ( 0.000000, 0.000000, -0.000128) 9 O ( 0.000000, 0.000000, -0.000085) 10 O ( 0.000000, 0.000000, -0.000077) 11 O ( 0.000000, 0.000000, -0.000060) 12 O ( 0.000000, 0.000000, 0.005684) 13 O ( 0.000000, 0.000000, 0.000196) 14 O ( 0.000000, 0.000000, -0.000029) 15 O ( 0.000000, 0.000000, -0.000112) 16 O ( 0.000000, 0.000000, -0.000064) 17 O ( 0.000000, 0.000000, -0.000060) 18 O ( 0.000000, 0.000000, 0.000176) 19 O ( 0.000000, 0.000000, 0.000263) 20 O ( 0.000000, 0.000000, -0.000011) 21 O ( 0.000000, 0.000000, -0.000008) 22 O ( 0.000000, 0.000000, -0.000801) 23 O ( 0.000000, 0.000000, -0.000516) 24 O ( 0.000000, 0.000000, -0.000032) 25 O ( 0.000000, 0.000000, -0.000033) 26 O ( 0.000000, 0.000000, 0.000242) 27 O ( 0.000000, 0.000000, -0.000113) 28 O ( 0.000000, 0.000000, -0.000092) 29 O ( 0.000000, 0.000000, -0.000184) 30 O ( 0.000000, 0.000000, 0.000011) 31 O ( 0.000000, 0.000000, -0.000082) 32 O ( 0.000000, 0.000000, -0.000085) 33 O ( 0.000000, 0.000000, 0.000192) 34 O ( 0.000000, 0.000000, 0.000034) 35 O ( 0.000000, 0.000000, 0.000010) 36 O ( 0.000000, 0.000000, 0.000013) 37 O ( 0.000000, 0.000000, -0.000344) 38 O ( 0.000000, 0.000000, -0.000375) 39 O ( 0.000000, 0.000000, 0.000048) 40 O ( 0.000000, 0.000000, 0.000051) 41 O ( 0.000000, 0.000000, -0.000468) 42 O ( 0.000000, 0.000000, -0.000056) 43 O ( 0.000000, 0.000000, -0.000017) 44 O ( 0.000000, 0.000000, -0.000650) 45 O ( 0.000000, 0.000000, 0.001544) 46 O ( 0.000000, 0.000000, -0.000144) 47 Ru ( 0.000000, 0.000000, -0.000610) 48 Ru ( 0.000000, 0.000000, 0.003811) 49 Ru ( 0.000000, 0.000000, 0.000363) 50 Ru ( 0.000000, 0.000000, 0.000556) 51 Ru ( 0.000000, 0.000000, 0.000454) 52 Ru ( 0.000000, 0.000000, 0.000117) 53 Ru ( 0.000000, 0.000000, -0.000199) 54 Ru ( 0.000000, 0.000000, 0.015851) 55 Ru ( 0.000000, 0.000000, -0.001209) 56 Ru ( 0.000000, 0.000000, 0.007394) 57 Ru ( 0.000000, 0.000000, 0.000232) 58 Ru ( 0.000000, 0.000000, 0.000160) 59 Ru ( 0.000000, 0.000000, -0.002675) 60 Ru ( 0.000000, 0.000000, -0.001381) 61 Ru ( 0.000000, 0.000000, 0.001679) 62 Ru ( 0.000000, 0.000000, -0.004835) 63 Ru ( 0.000000, 0.000000, -0.001443) 64 Ru ( 0.000000, 0.000000, -0.008158) 65 Ru ( 0.000000, 0.000000, 0.000619) 66 Ru ( 0.000000, 0.000000, -0.000163) 67 Ru ( 0.000000, 0.000000, 0.001663) 68 Ru ( 0.000000, 0.000000, -0.000656) 69 Ru ( 0.000000, 0.000000, 0.002809) 70 O ( 0.000000, 0.000000, 0.001749) 71 O ( 0.000000, 0.000000, 0.001299) 72 O ( 0.000000, 0.000000, 0.000113) 73 O ( 0.000000, 0.000000, 0.000211) 74 Ni ( 0.000000, 0.000000, -0.006095) 75 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.627679 Potential: -565.176103 External: +0.000000 XC: -392.834621 Entropy (-ST): -0.463200 Local: +24.284060 -------------------------- Free energy: -535.562184 Extrapolated: -535.330584 Dipole-layer corrected work functions: 5.704815, 6.481969 eV Spin contamination: 0.037856 electrons Fermi level: -6.09339 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.16364 0.26766 -6.16093 0.26475 0 344 -6.15423 0.25716 -6.15266 0.25530 0 345 -6.13046 0.22576 -6.13075 0.22618 0 346 -6.03744 0.08206 -6.03612 0.08044 1 343 -6.15946 0.26313 -6.15850 0.26207 1 344 -6.11634 0.20425 -6.11436 0.20111 1 345 -6.09580 0.17068 -6.09584 0.17075 1 346 -6.05570 0.10666 -6.05492 0.10553 Gap: 0.039 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 0.00471 -0.36748 1 O -0.00200 -0.00373 0.52187 2 O -0.46103 0.00656 -0.67869 3 O 0.46155 0.00693 -0.67779 4 O 0.00554 -0.02535 0.03060 5 O -0.00177 0.14177 0.48352 6 O -0.01202 0.01280 -0.02990 7 O 0.01048 0.01154 -0.02948 8 O -0.01356 -0.26363 0.02411 9 O -0.01082 -0.03700 0.02906 10 O 0.03733 0.00681 0.01525 11 O -0.03048 0.01168 0.01535 12 O 0.01573 -0.24289 -0.17946 13 O 0.04861 -0.01634 0.07754 14 O -0.00108 0.01371 -0.30143 15 O -0.00186 -0.01747 0.52055 16 O -0.46359 -0.00604 -0.68410 17 O 0.46470 -0.00483 -0.68494 18 O -0.00057 -0.00497 0.05934 19 O 0.00450 0.01952 0.03729 20 O 0.00240 -0.00308 -0.04973 21 O -0.00440 -0.00477 -0.05403 22 O 0.00207 -0.11915 0.09773 23 O 0.00360 0.01205 0.07157 24 O 0.02499 -0.02056 0.00128 25 O -0.01957 -0.02018 0.00502 26 O -0.01009 -0.00454 0.03562 27 O 0.02098 0.00878 0.02606 28 O -0.04722 0.03260 -0.00320 29 O -0.00114 -0.02028 -0.36402 30 O 0.00549 0.01780 0.51753 31 O -0.45230 -0.00226 -0.69484 32 O 0.45514 -0.00593 -0.69432 33 O -0.00554 0.01264 0.03145 34 O -0.00533 -0.15140 0.46698 35 O -0.01417 -0.00384 -0.04065 36 O 0.01096 -0.00054 -0.04790 37 O 0.00143 0.09331 0.01496 38 O -0.00774 -0.02313 0.05077 39 O 0.07022 -0.02350 -0.05294 40 O -0.07593 -0.02402 -0.05278 41 O -0.06023 0.32272 -0.05878 42 O 0.18868 0.00875 -0.05700 43 O -0.22607 -0.02285 -0.05121 44 O -0.00207 0.00032 1.35651 45 O -0.00020 -0.00067 1.35249 46 O 0.00643 -0.00009 1.34587 47 Ru -0.00110 0.00005 1.70983 48 Ru 0.00386 -0.02254 -2.33347 49 Ru 0.00156 -0.02110 0.40379 50 Ru 0.00052 -0.08761 -0.39510 51 Ru 0.00532 -0.16080 0.09739 52 Ru 0.00288 -0.02520 -0.01833 53 Ru -0.00355 0.09538 0.03851 54 Ru 0.00842 0.09178 0.00841 55 Ru 0.00010 -0.00123 1.68067 56 Ru -0.00677 0.01424 -2.33122 57 Ru 0.00935 0.03092 0.38820 58 Ru 0.00255 0.11057 -0.34090 59 Ru -0.00727 0.00799 -0.01331 60 Ru 0.00053 0.01555 0.02120 61 Ru 0.00715 -0.04605 0.06069 62 Ru 0.01534 -0.00853 -0.07390 63 Ru -0.00080 0.00755 1.71808 64 Ru -0.00772 0.01318 -2.31107 65 Ru -0.00865 -0.01625 0.43199 66 Ru 0.00994 -0.00960 -0.38740 67 Ru 0.00178 0.07003 0.07210 68 Ru 0.00865 0.04783 -0.04062 69 Ru 0.01193 -0.11534 0.00889 70 O -0.02933 0.02552 -0.01627 71 O -0.00003 0.01087 -0.02685 72 O 0.02023 -0.03280 -0.04696 73 O -0.05297 -0.02666 0.07330 74 Ni 0.05382 0.19706 -0.05079 75 H 0.00854 0.04912 -0.05275 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195218 0.000116 20.181477 ( 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 0.002940 0.047829 23.325493 ( 0.0000, 0.0000, 0.0000) 9 O 3.204218 0.006522 22.682381 ( 0.0000, 0.0000, 0.0000) 10 O 1.247200 1.569886 21.396286 ( 0.0000, 0.0000, 0.0000) 11 O 5.147122 1.568259 21.393739 ( 0.0000, 0.0000, 0.0000) 12 O 0.008711 0.114522 25.868790 ( 0.0000, 0.0000, 0.0000) 13 O 4.423491 1.542765 24.658883 ( 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 3.196585 3.113677 20.173371 ( 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 -0.001487 3.072906 23.359928 ( 0.0000, 0.0000, 0.0000) 23 O 3.205318 3.097049 22.730930 ( 0.0000, 0.0000, 0.0000) 24 O 1.244149 4.655963 21.409189 ( 0.0000, 0.0000, 0.0000) 25 O 5.147644 4.656080 21.408923 ( 0.0000, 0.0000, 0.0000) 26 O 0.011567 3.110607 25.705360 ( 0.0000, 0.0000, 0.0000) 27 O 4.433690 4.699113 24.670856 ( 0.0000, 0.0000, 0.0000) 28 O 1.979889 4.686217 24.633720 ( 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 3.194695 6.216014 20.177127 ( 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 0.000608 6.124571 23.356308 ( 0.0000, 0.0000, 0.0000) 38 O 3.209116 6.203305 22.736621 ( 0.0000, 0.0000, 0.0000) 39 O 1.251163 7.768640 21.421606 ( 0.0000, 0.0000, 0.0000) 40 O 5.142238 7.769863 21.422017 ( 0.0000, 0.0000, 0.0000) 41 O -0.045042 6.219977 25.974069 ( 0.0000, 0.0000, 0.0000) 42 O 4.441954 7.817702 24.620891 ( 0.0000, 0.0000, 0.0000) 43 O 1.972372 7.828578 24.588558 ( 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 -0.000784 -0.004877 21.429888 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196727 1.553132 21.454007 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203534 0.018065 24.924215 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009245 1.502965 24.682471 ( 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 -0.002414 3.115286 21.398527 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194128 4.664208 21.461133 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206031 3.156031 24.835534 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013689 4.654752 24.621478 ( 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 -0.002192 6.223023 21.441858 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195434 7.775233 21.458365 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216272 6.295407 24.829408 ( 0.0000, 0.0000, 0.0000) 70 O 3.109120 6.227748 26.535365 ( 0.0000, 0.0000, 0.0000) 71 O 3.193682 3.076186 26.539760 ( 0.0000, 0.0000, 0.0000) 72 O 3.186340 -0.001029 26.614660 ( 0.0000, 0.0000, 0.0000) 73 O 1.987866 1.544539 24.649090 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.016396 7.821249 24.670545 ( 0.0000, 0.0000, 1.1000) 75 H 0.697561 6.202047 26.612278 ( 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 05:24:48 -2.59 +inf -536.874945 3 1 +0.0081 iter: 2 05:25:48 -2.22 -2.06 -555.867397 3 1 -0.0043 iter: 3 05:26:48 -2.42 -1.44 -535.429443 3 1 +0.0120 iter: 4 05:27:47 -3.30 -2.74 -535.373074 3 1 +0.0082 iter: 5 05:28:47 -3.98 -2.97 -535.356182 2 1 +0.0089 iter: 6 05:29:47 -4.48 -3.18 -535.350421 2 1 +0.0009 iter: 7 05:30:47 -4.84 -3.27 -535.349974 2 1 -0.0042 iter: 8 05:31:47 -4.89 -3.37 -535.347377 2 1 +0.0186 iter: 9 05:32:47 -4.93 -3.46 -535.348098 2 1 +0.0237 iter: 10 05:33:46 -5.53 -3.46 -535.346217 2 1 +0.0167 iter: 11 05:34:46 -5.48 -3.46 -535.347688 2 1 +0.0052 iter: 12 05:35:46 -5.37 -3.45 -535.347133 2 1 +0.0024 iter: 13 05:36:46 -5.68 -3.53 -535.346682 2 1 +0.0087 iter: 14 05:37:46 -5.48 -3.60 -535.345653 2 1 +0.0116 iter: 15 05:38:46 -5.91 -3.57 -535.346601 2 1 +0.0061 iter: 16 05:39:45 -5.78 -3.71 -535.345558 2 1 +0.0002 iter: 17 05:40:45 -5.93 -3.89 -535.345556 2 1 +0.0031 iter: 18 05:41:45 -6.16 -3.91 -535.345890 2 1 -0.0088 iter: 19 05:42:45 -6.16 -3.94 -535.345231 2 1 -0.0069 iter: 20 05:43:45 -6.32 -3.96 -535.345571 2 1 -0.0183 iter: 21 05:44:45 -6.84 -4.23 -535.345540 2 1 -0.0232 Converged after 21 iterations. Dipole moment: (-60.229422, -60.326689, -0.261841) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.013342) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000081) 1 O ( 0.000000, 0.000000, -0.000077) 2 O ( 0.000000, 0.000000, -0.000018) 3 O ( 0.000000, 0.000000, -0.000016) 4 O ( 0.000000, 0.000000, 0.000031) 5 O ( 0.000000, 0.000000, -0.000015) 6 O ( 0.000000, 0.000000, -0.000005) 7 O ( 0.000000, 0.000000, -0.000007) 8 O ( 0.000000, 0.000000, -0.000310) 9 O ( 0.000000, 0.000000, -0.000028) 10 O ( 0.000000, 0.000000, -0.000053) 11 O ( 0.000000, 0.000000, -0.000042) 12 O ( 0.000000, 0.000000, 0.002061) 13 O ( 0.000000, 0.000000, 0.000064) 14 O ( 0.000000, 0.000000, -0.000040) 15 O ( 0.000000, 0.000000, -0.000055) 16 O ( 0.000000, 0.000000, -0.000043) 17 O ( 0.000000, 0.000000, -0.000041) 18 O ( 0.000000, 0.000000, 0.000021) 19 O ( 0.000000, 0.000000, 0.000094) 20 O ( 0.000000, 0.000000, -0.000006) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000406) 23 O ( 0.000000, 0.000000, -0.000156) 24 O ( 0.000000, 0.000000, -0.000022) 25 O ( 0.000000, 0.000000, -0.000027) 26 O ( 0.000000, 0.000000, -0.000460) 27 O ( 0.000000, 0.000000, -0.000042) 28 O ( 0.000000, 0.000000, -0.000040) 29 O ( 0.000000, 0.000000, -0.000109) 30 O ( 0.000000, 0.000000, -0.000078) 31 O ( 0.000000, 0.000000, -0.000013) 32 O ( 0.000000, 0.000000, -0.000016) 33 O ( 0.000000, 0.000000, 0.000053) 34 O ( 0.000000, 0.000000, -0.000008) 35 O ( 0.000000, 0.000000, 0.000003) 36 O ( 0.000000, 0.000000, 0.000004) 37 O ( 0.000000, 0.000000, -0.000449) 38 O ( 0.000000, 0.000000, -0.000050) 39 O ( 0.000000, 0.000000, 0.000066) 40 O ( 0.000000, 0.000000, 0.000067) 41 O ( 0.000000, 0.000000, -0.000667) 42 O ( 0.000000, 0.000000, -0.000110) 43 O ( 0.000000, 0.000000, -0.000093) 44 O ( 0.000000, 0.000000, -0.000144) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000107) 47 Ru ( 0.000000, 0.000000, -0.000039) 48 Ru ( 0.000000, 0.000000, -0.000232) 49 Ru ( 0.000000, 0.000000, 0.000106) 50 Ru ( 0.000000, 0.000000, 0.000089) 51 Ru ( 0.000000, 0.000000, 0.001267) 52 Ru ( 0.000000, 0.000000, 0.000226) 53 Ru ( 0.000000, 0.000000, -0.001062) 54 Ru ( 0.000000, 0.000000, 0.006006) 55 Ru ( 0.000000, 0.000000, -0.000615) 56 Ru ( 0.000000, 0.000000, -0.000367) 57 Ru ( 0.000000, 0.000000, -0.000133) 58 Ru ( 0.000000, 0.000000, -0.000341) 59 Ru ( 0.000000, 0.000000, -0.001560) 60 Ru ( 0.000000, 0.000000, -0.000255) 61 Ru ( 0.000000, 0.000000, 0.000410) 62 Ru ( 0.000000, 0.000000, -0.004539) 63 Ru ( 0.000000, 0.000000, -0.000516) 64 Ru ( 0.000000, 0.000000, -0.000469) 65 Ru ( 0.000000, 0.000000, 0.000211) 66 Ru ( 0.000000, 0.000000, -0.000138) 67 Ru ( 0.000000, 0.000000, 0.001880) 68 Ru ( 0.000000, 0.000000, -0.000748) 69 Ru ( 0.000000, 0.000000, -0.000496) 70 O ( 0.000000, 0.000000, -0.000034) 71 O ( 0.000000, 0.000000, 0.000327) 72 O ( 0.000000, 0.000000, -0.000423) 73 O ( 0.000000, 0.000000, 0.000072) 74 Ni ( 0.000000, 0.000000, -0.009941) 75 H ( 0.000000, 0.000000, -0.000014) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.892479 Potential: -563.720351 External: +0.000000 XC: -392.583631 Entropy (-ST): -0.459641 Local: +24.295782 -------------------------- Free energy: -535.575361 Extrapolated: -535.345540 Dipole-layer corrected work functions: 5.703674, 6.498077 eV Spin contamination: 0.016222 electrons Fermi level: -6.10088 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17119 0.26772 -6.17131 0.26786 0 344 -6.16198 0.25748 -6.16244 0.25801 0 345 -6.13753 0.22516 -6.13996 0.22868 0 346 -6.04374 0.08060 -6.04369 0.08054 1 343 -6.16749 0.26374 -6.16809 0.26439 1 344 -6.12131 0.20026 -6.12217 0.20163 1 345 -6.10430 0.17237 -6.10502 0.17357 1 346 -6.06167 0.10448 -6.06251 0.10568 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.00844 -0.36690 1 O -0.00199 -0.00589 0.52872 2 O -0.46104 0.00665 -0.67686 3 O 0.46135 0.00705 -0.67600 4 O 0.00850 -0.00737 0.00076 5 O -0.00188 0.13741 0.49804 6 O -0.01402 0.01377 -0.02593 7 O 0.01255 0.01205 -0.02528 8 O -0.01233 -0.21581 0.04717 9 O -0.00966 -0.00836 0.02931 10 O -0.00710 -0.01717 0.02924 11 O 0.00809 -0.01363 0.03106 12 O 0.05206 -0.16006 -0.19515 13 O 0.02536 0.01313 0.05883 14 O -0.00099 0.01369 -0.30316 15 O -0.00185 -0.01694 0.52299 16 O -0.46393 -0.00599 -0.68242 17 O 0.46483 -0.00477 -0.68325 18 O -0.00010 -0.00383 0.04550 19 O 0.00424 0.02146 0.04043 20 O -0.00002 -0.00409 -0.04567 21 O -0.00190 -0.00575 -0.05044 22 O 0.00069 -0.08119 0.02851 23 O 0.00209 -0.00300 0.06217 24 O -0.00749 -0.00286 0.01962 25 O 0.00600 -0.00101 0.02169 26 O -0.00705 0.01678 0.08432 27 O 0.04020 -0.01057 0.01051 28 O -0.01447 -0.00372 -0.01278 29 O -0.00109 -0.02274 -0.36602 30 O 0.00579 0.01831 0.51988 31 O -0.45184 -0.00246 -0.69310 32 O 0.45488 -0.00599 -0.69278 33 O -0.00274 0.01310 0.02443 34 O -0.00560 -0.14580 0.47362 35 O -0.01464 -0.00445 -0.03784 36 O 0.01125 -0.00075 -0.04524 37 O 0.00111 0.05212 -0.00274 38 O -0.00632 -0.01722 0.03595 39 O 0.04448 -0.03565 -0.03823 40 O -0.04503 -0.03818 -0.03962 41 O -0.02604 0.23496 -0.08945 42 O 0.03116 0.00460 -0.04775 43 O -0.01851 0.00264 -0.02860 44 O -0.00187 0.00044 1.35852 45 O -0.00000 -0.00033 1.35529 46 O 0.00668 -0.00019 1.34762 47 Ru -0.00111 0.00043 1.71173 48 Ru 0.00384 -0.02199 -2.32292 49 Ru 0.00166 -0.02081 0.40381 50 Ru 0.00075 -0.09649 -0.38259 51 Ru 0.00325 -0.00969 0.03613 52 Ru 0.00063 -0.00827 0.02133 53 Ru -0.01860 -0.12419 0.06311 54 Ru -0.00079 -0.11780 0.01294 55 Ru 0.00006 -0.00149 1.68261 56 Ru -0.00689 0.01390 -2.31942 57 Ru 0.00920 0.03086 0.40159 58 Ru 0.00270 0.11718 -0.32888 59 Ru 0.00288 -0.04396 -0.00034 60 Ru -0.00217 0.02359 0.02191 61 Ru -0.01494 -0.01598 0.17190 62 Ru -0.01874 0.13328 0.00946 63 Ru -0.00084 0.00761 1.71966 64 Ru -0.00820 0.01337 -2.29966 65 Ru -0.00956 -0.01816 0.44116 66 Ru 0.01079 -0.01006 -0.37715 67 Ru 0.00147 -0.02928 0.02384 68 Ru -0.00014 -0.02715 -0.00423 69 Ru -0.00562 0.06642 0.04645 70 O -0.02614 0.03579 -0.07800 71 O 0.00159 0.01861 -0.15469 72 O 0.01993 -0.04411 -0.11406 73 O -0.01729 0.00814 0.06238 74 Ni 0.02424 0.12565 -0.04796 75 H -0.02649 0.07996 -0.07926 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195495 -0.000596 20.182376 ( 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 0.002412 0.037666 23.326916 ( 0.0000, 0.0000, 0.0000) 9 O 3.203765 0.005503 22.683209 ( 0.0000, 0.0000, 0.0000) 10 O 1.247898 1.569728 21.397158 ( 0.0000, 0.0000, 0.0000) 11 O 5.146618 1.568279 21.394644 ( 0.0000, 0.0000, 0.0000) 12 O 0.010150 0.105366 25.861360 ( 0.0000, 0.0000, 0.0000) 13 O 4.424931 1.542444 24.661818 ( 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 3.196570 3.113490 20.175777 ( 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 -0.001431 3.068743 23.362823 ( 0.0000, 0.0000, 0.0000) 23 O 3.205430 3.097236 22.733258 ( 0.0000, 0.0000, 0.0000) 24 O 1.244517 4.655387 21.409550 ( 0.0000, 0.0000, 0.0000) 25 O 5.147395 4.655555 21.409410 ( 0.0000, 0.0000, 0.0000) 26 O 0.011214 3.110889 25.707564 ( 0.0000, 0.0000, 0.0000) 27 O 4.434595 4.699144 24.671770 ( 0.0000, 0.0000, 0.0000) 28 O 1.978718 4.686932 24.633539 ( 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 3.194509 6.216517 20.178421 ( 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 0.000710 6.127735 23.356732 ( 0.0000, 0.0000, 0.0000) 38 O 3.208786 6.202417 22.738236 ( 0.0000, 0.0000, 0.0000) 39 O 1.253495 7.767432 21.419687 ( 0.0000, 0.0000, 0.0000) 40 O 5.139752 7.768602 21.420050 ( 0.0000, 0.0000, 0.0000) 41 O -0.046422 6.231871 25.971692 ( 0.0000, 0.0000, 0.0000) 42 O 4.447093 7.818145 24.618612 ( 0.0000, 0.0000, 0.0000) 43 O 1.966476 7.828156 24.586750 ( 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 -0.000602 -0.009710 21.433030 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196821 1.552389 21.454191 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203281 0.018988 24.923857 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009434 1.504548 24.682785 ( 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 -0.002572 3.115005 21.398263 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194115 4.664801 21.462337 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206106 3.155007 24.835925 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013849 4.655696 24.619488 ( 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 -0.002116 6.224635 21.444180 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195678 7.776234 21.457408 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216578 6.292950 24.829042 ( 0.0000, 0.0000, 0.0000) 70 O 3.107929 6.228857 26.534598 ( 0.0000, 0.0000, 0.0000) 71 O 3.193639 3.076682 26.539648 ( 0.0000, 0.0000, 0.0000) 72 O 3.187143 -0.002543 26.613630 ( 0.0000, 0.0000, 0.0000) 73 O 1.986410 1.543908 24.652009 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.018149 7.828268 24.668276 ( 0.0000, 0.0000, 1.1000) 75 H 0.696795 6.204700 26.609139 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:47:35 -2.76 +inf -535.412688 3 1 -0.0240 iter: 2 05:48:35 -3.52 -2.96 -535.511884 3 1 -0.0465 iter: 3 05:49:35 -4.01 -2.46 -535.378700 3 1 -0.0380 iter: 4 05:50:35 -4.58 -2.97 -535.360195 3 1 -0.0550 iter: 5 05:51:34 -4.96 -3.38 -535.360802 2 1 -0.0483 iter: 6 05:52:34 -5.05 -3.26 -535.356527 2 1 -0.0318 iter: 7 05:53:34 -5.24 -3.53 -535.356621 2 1 +0.0059 iter: 8 05:54:34 -5.30 -3.52 -535.355120 2 1 -0.0048 iter: 9 05:55:33 -5.71 -3.42 -535.354964 2 1 -0.0018 iter: 10 05:56:33 -5.64 -3.59 -535.354822 2 1 -0.0109 iter: 11 05:57:33 -5.49 -3.54 -535.354730 2 1 -0.0012 iter: 12 05:58:33 -5.69 -3.73 -535.354609 2 1 -0.0101 iter: 13 05:59:32 -5.60 -3.74 -535.355894 2 1 +0.0050 iter: 14 06:00:32 -6.06 -3.68 -535.354795 2 1 +0.0006 iter: 15 06:01:32 -5.78 -4.04 -535.355109 2 1 +0.0111 iter: 16 06:02:31 -5.93 -3.93 -535.354986 2 1 +0.0110 iter: 17 06:03:31 -6.21 -4.00 -535.354961 2 1 +0.0161 Converged after 17 iterations. Dipole moment: (-60.245537, -58.884061, -0.263954) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.010111) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000085) 1 O ( 0.000000, 0.000000, -0.000038) 2 O ( 0.000000, 0.000000, -0.000015) 3 O ( 0.000000, 0.000000, -0.000013) 4 O ( 0.000000, 0.000000, 0.000069) 5 O ( 0.000000, 0.000000, -0.000011) 6 O ( 0.000000, 0.000000, -0.000010) 7 O ( 0.000000, 0.000000, -0.000010) 8 O ( 0.000000, 0.000000, 0.000294) 9 O ( 0.000000, 0.000000, -0.000013) 10 O ( 0.000000, 0.000000, -0.000052) 11 O ( 0.000000, 0.000000, -0.000037) 12 O ( 0.000000, 0.000000, 0.003066) 13 O ( 0.000000, 0.000000, 0.000085) 14 O ( 0.000000, 0.000000, -0.000040) 15 O ( 0.000000, 0.000000, -0.000021) 16 O ( 0.000000, 0.000000, -0.000029) 17 O ( 0.000000, 0.000000, -0.000030) 18 O ( 0.000000, 0.000000, 0.000036) 19 O ( 0.000000, 0.000000, 0.000119) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000008) 22 O ( 0.000000, 0.000000, -0.000478) 23 O ( 0.000000, 0.000000, -0.000235) 24 O ( 0.000000, 0.000000, -0.000036) 25 O ( 0.000000, 0.000000, -0.000029) 26 O ( 0.000000, 0.000000, -0.000276) 27 O ( 0.000000, 0.000000, -0.000030) 28 O ( 0.000000, 0.000000, -0.000054) 29 O ( 0.000000, 0.000000, -0.000109) 30 O ( 0.000000, 0.000000, -0.000041) 31 O ( 0.000000, 0.000000, -0.000017) 32 O ( 0.000000, 0.000000, -0.000018) 33 O ( 0.000000, 0.000000, 0.000032) 34 O ( 0.000000, 0.000000, -0.000015) 35 O ( 0.000000, 0.000000, -0.000005) 36 O ( 0.000000, 0.000000, -0.000005) 37 O ( 0.000000, 0.000000, -0.000098) 38 O ( 0.000000, 0.000000, 0.000012) 39 O ( 0.000000, 0.000000, -0.000035) 40 O ( 0.000000, 0.000000, -0.000019) 41 O ( 0.000000, 0.000000, 0.000271) 42 O ( 0.000000, 0.000000, 0.000079) 43 O ( 0.000000, 0.000000, 0.000082) 44 O ( 0.000000, 0.000000, -0.000033) 45 O ( 0.000000, 0.000000, 0.000047) 46 O ( 0.000000, 0.000000, 0.000017) 47 Ru ( 0.000000, 0.000000, -0.000175) 48 Ru ( 0.000000, 0.000000, -0.000006) 49 Ru ( 0.000000, 0.000000, 0.000187) 50 Ru ( 0.000000, 0.000000, 0.000142) 51 Ru ( 0.000000, 0.000000, -0.001185) 52 Ru ( 0.000000, 0.000000, 0.000349) 53 Ru ( 0.000000, 0.000000, -0.000091) 54 Ru ( 0.000000, 0.000000, 0.007832) 55 Ru ( 0.000000, 0.000000, -0.000348) 56 Ru ( 0.000000, 0.000000, 0.000066) 57 Ru ( 0.000000, 0.000000, -0.000078) 58 Ru ( 0.000000, 0.000000, -0.000177) 59 Ru ( 0.000000, 0.000000, -0.001970) 60 Ru ( 0.000000, 0.000000, -0.000184) 61 Ru ( 0.000000, 0.000000, 0.000756) 62 Ru ( 0.000000, 0.000000, -0.004394) 63 Ru ( 0.000000, 0.000000, -0.000526) 64 Ru ( 0.000000, 0.000000, -0.000182) 65 Ru ( 0.000000, 0.000000, 0.000310) 66 Ru ( 0.000000, 0.000000, -0.000174) 67 Ru ( 0.000000, 0.000000, 0.001024) 68 Ru ( 0.000000, 0.000000, -0.000787) 69 Ru ( 0.000000, 0.000000, 0.000172) 70 O ( 0.000000, 0.000000, 0.000044) 71 O ( 0.000000, 0.000000, 0.000563) 72 O ( 0.000000, 0.000000, -0.000015) 73 O ( 0.000000, 0.000000, 0.000086) 74 Ni ( 0.000000, 0.000000, 0.004952) 75 H ( 0.000000, 0.000000, 0.000008) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.146725 Potential: -563.081944 External: +0.000000 XC: -392.493862 Entropy (-ST): -0.456137 Local: +24.302189 -------------------------- Free energy: -535.583030 Extrapolated: -535.354961 Dipole-layer corrected work functions: 5.702516, 6.503330 eV Spin contamination: 0.014235 electrons Fermi level: -6.10292 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17443 0.26897 -6.17339 0.26789 0 344 -6.16571 0.25943 -6.16552 0.25921 0 345 -6.14168 0.22822 -6.14103 0.22727 0 346 -6.04560 0.08038 -6.04535 0.08008 1 343 -6.17132 0.26569 -6.17125 0.26560 1 344 -6.12323 0.20005 -6.12214 0.19831 1 345 -6.10824 0.17552 -6.10817 0.17541 1 346 -6.06404 0.10495 -6.06340 0.10402 Gap: 0.043 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00006 0.01038 -0.36657 1 O -0.00208 -0.00685 0.53130 2 O -0.45890 0.00675 -0.67696 3 O 0.45907 0.00719 -0.67613 4 O 0.00890 0.01525 -0.03233 5 O -0.00165 0.13752 0.51821 6 O -0.01527 0.01538 -0.02260 7 O 0.01387 0.01314 -0.02144 8 O -0.01128 -0.10001 0.05183 9 O -0.00857 0.01943 0.02552 10 O -0.05028 -0.04706 0.03989 11 O 0.04665 -0.04583 0.04223 12 O 0.07320 -0.06529 -0.14477 13 O -0.00941 0.02368 0.03674 14 O -0.00090 0.01382 -0.30591 15 O -0.00183 -0.01679 0.52202 16 O -0.46211 -0.00607 -0.68263 17 O 0.46286 -0.00488 -0.68343 18 O 0.00074 -0.00038 0.02375 19 O 0.00372 0.02133 0.04055 20 O -0.00166 -0.00508 -0.04126 21 O -0.00012 -0.00677 -0.04638 22 O -0.00085 -0.01063 -0.05328 23 O -0.00166 -0.02212 0.03516 24 O -0.03538 0.01155 0.03131 25 O 0.02997 0.01550 0.03264 26 O -0.00279 0.04542 0.09495 27 O 0.03742 -0.01974 0.00849 28 O 0.01913 -0.03576 -0.00820 29 O -0.00103 -0.02364 -0.36743 30 O 0.00605 0.01852 0.52008 31 O -0.44977 -0.00259 -0.69324 32 O 0.45294 -0.00604 -0.69307 33 O 0.00137 0.00276 0.00200 34 O -0.00579 -0.14418 0.48124 35 O -0.01420 -0.00545 -0.03687 36 O 0.01066 -0.00121 -0.04418 37 O 0.00103 0.02375 -0.00441 38 O -0.00573 -0.00171 0.01700 39 O 0.01644 -0.04553 -0.02230 40 O -0.00767 -0.04988 -0.02519 41 O 0.00946 0.12564 -0.10803 42 O -0.15030 -0.00212 -0.03393 43 O 0.18873 0.02713 -0.01740 44 O -0.00174 0.00076 1.36173 45 O 0.00019 -0.00003 1.35837 46 O 0.00680 -0.00074 1.35133 47 Ru -0.00112 0.00052 1.70765 48 Ru 0.00389 -0.02110 -2.31263 49 Ru 0.00201 -0.02071 0.40437 50 Ru 0.00086 -0.10440 -0.37227 51 Ru 0.00037 0.06715 -0.02441 52 Ru 0.00034 0.00385 0.04586 53 Ru -0.01358 -0.20265 0.03484 54 Ru -0.00787 -0.17428 0.01733 55 Ru 0.00004 -0.00149 1.67912 56 Ru -0.00703 0.01358 -2.30816 57 Ru 0.00906 0.03118 0.42005 58 Ru 0.00268 0.12350 -0.31850 59 Ru 0.00917 -0.06477 0.01749 60 Ru -0.00340 0.01320 0.01879 61 Ru -0.01956 0.00625 0.14811 62 Ru -0.03645 0.14982 0.08252 63 Ru -0.00089 0.00769 1.71527 64 Ru -0.00847 0.01330 -2.28874 65 Ru -0.01033 -0.01993 0.45033 66 Ru 0.01128 -0.01013 -0.36369 67 Ru 0.00059 -0.08587 -0.02851 68 Ru -0.00451 -0.06306 0.01830 69 Ru -0.00220 0.14472 0.03576 70 O -0.01543 0.03505 -0.07194 71 O 0.00021 0.01847 -0.13783 72 O 0.01654 -0.04694 -0.09733 73 O 0.01683 0.02946 0.05050 74 Ni -0.00438 0.02437 -0.05608 75 H -0.03775 0.11126 -0.08427 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195781 -0.000716 20.182358 ( 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 0.001945 0.030735 23.328473 ( 0.0000, 0.0000, 0.0000) 9 O 3.203375 0.005265 22.683987 ( 0.0000, 0.0000, 0.0000) 10 O 1.247451 1.568856 21.398265 ( 0.0000, 0.0000, 0.0000) 11 O 5.147117 1.567520 21.395804 ( 0.0000, 0.0000, 0.0000) 12 O 0.012098 0.099276 25.855247 ( 0.0000, 0.0000, 0.0000) 13 O 4.425491 1.542562 24.664004 ( 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 3.196575 3.113390 20.177479 ( 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 -0.001416 3.066438 23.363500 ( 0.0000, 0.0000, 0.0000) 23 O 3.205454 3.096955 22.734943 ( 0.0000, 0.0000, 0.0000) 24 O 1.244137 4.655245 21.410230 ( 0.0000, 0.0000, 0.0000) 25 O 5.147764 4.655509 21.410182 ( 0.0000, 0.0000, 0.0000) 26 O 0.010984 3.111821 25.710153 ( 0.0000, 0.0000, 0.0000) 27 O 4.435565 4.698874 24.672467 ( 0.0000, 0.0000, 0.0000) 28 O 1.978436 4.686753 24.633376 ( 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 3.194434 6.216794 20.179127 ( 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 0.000791 6.129881 23.356964 ( 0.0000, 0.0000, 0.0000) 38 O 3.208505 6.201932 22.739330 ( 0.0000, 0.0000, 0.0000) 39 O 1.254995 7.766042 21.418291 ( 0.0000, 0.0000, 0.0000) 40 O 5.138324 7.767113 21.418577 ( 0.0000, 0.0000, 0.0000) 41 O -0.046915 6.240302 25.968804 ( 0.0000, 0.0000, 0.0000) 42 O 4.447381 7.818371 24.616826 ( 0.0000, 0.0000, 0.0000) 43 O 1.966308 7.828379 24.585435 ( 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 -0.000501 -0.011637 21.434376 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196887 1.552035 21.455034 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203018 0.016810 24.923601 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009416 1.503350 24.683214 ( 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 -0.002528 3.113958 21.398430 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194060 4.665240 21.463342 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205918 3.154596 24.837325 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013421 4.658010 24.619640 ( 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 -0.002067 6.224340 21.444998 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195759 7.775943 21.457158 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216799 6.293468 24.829001 ( 0.0000, 0.0000, 0.0000) 70 O 3.107051 6.229968 26.533422 ( 0.0000, 0.0000, 0.0000) 71 O 3.193596 3.077208 26.538437 ( 0.0000, 0.0000, 0.0000) 72 O 3.187831 -0.004091 26.612163 ( 0.0000, 0.0000, 0.0000) 73 O 1.985910 1.543974 24.654423 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.019040 7.832395 24.666059 ( 0.0000, 0.0000, 1.1000) 75 H 0.695747 6.207960 26.606045 ( 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 06:06:22 -2.86 +inf -538.356956 2 1 +0.0339 iter: 2 06:07:22 -1.67 -1.80 -591.713182 36 1 +0.0181 iter: 3 06:08:23 -1.98 -1.30 -536.560001 35 1 +0.0131 iter: 4 06:09:24 -2.65 -2.13 -535.706992 3 1 +0.0160 iter: 5 06:10:24 -2.67 -2.41 -535.505913 3 1 +0.0375 iter: 6 06:11:25 -3.76 -2.51 -535.388963 3 1 +0.0307 iter: 7 06:12:26 -4.05 -3.01 -535.365673 3 1 +0.0429 iter: 8 06:13:26 -4.61 -3.29 -535.364378 2 1 +0.0287 iter: 9 06:14:27 -4.86 -3.53 -535.363319 2 1 -0.0007 iter: 10 06:15:26 -5.21 -3.51 -535.363573 2 1 -0.0101 iter: 11 06:16:29 -5.51 -3.61 -535.362612 2 1 -0.0098 iter: 12 06:17:31 -5.73 -3.71 -535.362790 2 1 -0.0113 iter: 13 06:18:34 -5.91 -3.67 -535.362196 2 1 -0.0055 iter: 14 06:19:36 -6.14 -3.76 -535.362465 2 1 -0.0065 iter: 15 06:20:38 -6.06 -3.71 -535.361657 2 1 -0.0044 iter: 16 06:21:40 -6.16 -3.89 -535.361784 2 1 -0.0035 iter: 17 06:22:42 -6.10 -3.88 -535.361222 2 1 -0.0073 iter: 18 06:23:45 -6.08 -4.07 -535.361355 2 1 -0.0107 Converged after 18 iterations. Dipole moment: (-60.300371, -57.803804, -0.261669) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.009361) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000065) 1 O ( 0.000000, 0.000000, -0.000017) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000014) 5 O ( 0.000000, 0.000000, -0.000020) 6 O ( 0.000000, 0.000000, -0.000008) 7 O ( 0.000000, 0.000000, -0.000009) 8 O ( 0.000000, 0.000000, -0.000081) 9 O ( 0.000000, 0.000000, 0.000006) 10 O ( 0.000000, 0.000000, -0.000030) 11 O ( 0.000000, 0.000000, -0.000023) 12 O ( 0.000000, 0.000000, 0.001285) 13 O ( 0.000000, 0.000000, 0.000067) 14 O ( 0.000000, 0.000000, -0.000012) 15 O ( 0.000000, 0.000000, -0.000012) 16 O ( 0.000000, 0.000000, -0.000013) 17 O ( 0.000000, 0.000000, -0.000014) 18 O ( 0.000000, 0.000000, -0.000018) 19 O ( 0.000000, 0.000000, 0.000057) 20 O ( 0.000000, 0.000000, -0.000008) 21 O ( 0.000000, 0.000000, -0.000008) 22 O ( 0.000000, 0.000000, -0.000343) 23 O ( 0.000000, 0.000000, -0.000083) 24 O ( 0.000000, 0.000000, -0.000004) 25 O ( 0.000000, 0.000000, -0.000011) 26 O ( 0.000000, 0.000000, -0.000741) 27 O ( 0.000000, 0.000000, -0.000040) 28 O ( 0.000000, 0.000000, -0.000050) 29 O ( 0.000000, 0.000000, -0.000072) 30 O ( 0.000000, 0.000000, -0.000024) 31 O ( 0.000000, 0.000000, -0.000014) 32 O ( 0.000000, 0.000000, -0.000017) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, -0.000013) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000006) 37 O ( 0.000000, 0.000000, -0.000328) 38 O ( 0.000000, 0.000000, 0.000099) 39 O ( 0.000000, 0.000000, 0.000031) 40 O ( 0.000000, 0.000000, 0.000034) 41 O ( 0.000000, 0.000000, -0.000392) 42 O ( 0.000000, 0.000000, 0.000010) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000026) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, 0.000037) 47 Ru ( 0.000000, 0.000000, -0.000104) 48 Ru ( 0.000000, 0.000000, -0.000007) 49 Ru ( 0.000000, 0.000000, -0.000198) 50 Ru ( 0.000000, 0.000000, 0.000145) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, 0.000343) 53 Ru ( 0.000000, 0.000000, -0.001138) 54 Ru ( 0.000000, 0.000000, 0.003893) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, -0.000126) 57 Ru ( 0.000000, 0.000000, -0.000018) 58 Ru ( 0.000000, 0.000000, -0.000308) 59 Ru ( 0.000000, 0.000000, -0.001580) 60 Ru ( 0.000000, 0.000000, 0.000132) 61 Ru ( 0.000000, 0.000000, 0.000186) 62 Ru ( 0.000000, 0.000000, -0.006141) 63 Ru ( 0.000000, 0.000000, -0.000365) 64 Ru ( 0.000000, 0.000000, 0.000432) 65 Ru ( 0.000000, 0.000000, -0.000087) 66 Ru ( 0.000000, 0.000000, -0.000125) 67 Ru ( 0.000000, 0.000000, 0.001595) 68 Ru ( 0.000000, 0.000000, -0.000331) 69 Ru ( 0.000000, 0.000000, -0.000906) 70 O ( 0.000000, 0.000000, -0.000493) 71 O ( 0.000000, 0.000000, 0.000097) 72 O ( 0.000000, 0.000000, -0.000538) 73 O ( 0.000000, 0.000000, 0.000072) 74 Ni ( 0.000000, 0.000000, -0.002166) 75 H ( 0.000000, 0.000000, -0.000005) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.666795 Potential: -563.551958 External: +0.000000 XC: -392.542413 Entropy (-ST): -0.455242 Local: +24.293842 -------------------------- Free energy: -535.588977 Extrapolated: -535.361355 Dipole-layer corrected work functions: 5.702120, 6.496002 eV Spin contamination: 0.010623 electrons Fermi level: -6.09906 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17051 0.26892 -6.17071 0.26913 0 344 -6.16166 0.25921 -6.16161 0.25915 0 345 -6.13804 0.22853 -6.13917 0.23015 0 346 -6.04123 0.07976 -6.04125 0.07978 1 343 -6.16724 0.26544 -6.16721 0.26542 1 344 -6.11861 0.19884 -6.11939 0.20009 1 345 -6.10445 0.17565 -6.10493 0.17644 1 346 -6.05989 0.10453 -6.06035 0.10518 Gap: 0.042 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 0.00994 -0.36691 1 O -0.00219 -0.00678 0.53019 2 O -0.46293 0.00676 -0.67036 3 O 0.46311 0.00727 -0.66953 4 O 0.00820 0.01775 -0.02960 5 O -0.00128 0.13690 0.51922 6 O -0.01606 0.01696 -0.02301 7 O 0.01474 0.01438 -0.02130 8 O -0.00701 -0.06063 0.07400 9 O -0.00783 0.02834 0.01472 10 O -0.05403 -0.05347 0.04203 11 O 0.05088 -0.05183 0.04326 12 O 0.03801 -0.08465 -0.09868 13 O -0.02052 0.01371 0.02779 14 O -0.00084 0.01287 -0.30911 15 O -0.00173 -0.01692 0.52010 16 O -0.46616 -0.00619 -0.67609 17 O 0.46686 -0.00506 -0.67690 18 O 0.00195 0.00103 0.02233 19 O 0.00340 0.01901 0.04255 20 O -0.00273 -0.00556 -0.03975 21 O 0.00094 -0.00717 -0.04482 22 O -0.00115 0.01426 -0.04112 23 O -0.00402 -0.03066 0.01499 24 O -0.03484 0.01030 0.02986 25 O 0.03221 0.01490 0.03256 26 O -0.00099 0.03938 0.06373 27 O 0.02171 -0.00190 0.01322 28 O 0.02497 -0.02777 -0.00414 29 O -0.00087 -0.02229 -0.36789 30 O 0.00618 0.01871 0.51872 31 O -0.45418 -0.00258 -0.68677 32 O 0.45739 -0.00603 -0.68667 33 O 0.00329 -0.00987 -0.00845 34 O -0.00564 -0.14567 0.47187 35 O -0.01502 -0.00618 -0.03878 36 O 0.01141 -0.00176 -0.04592 37 O 0.00299 0.02546 -0.00726 38 O -0.00748 -0.00748 0.01091 39 O -0.00388 -0.04414 -0.01096 40 O 0.01255 -0.05052 -0.01460 41 O 0.01957 0.15295 -0.13003 42 O -0.14975 0.00025 -0.02624 43 O 0.19147 0.03485 -0.01675 44 O -0.00178 0.00102 1.36648 45 O 0.00032 0.00030 1.36231 46 O 0.00696 -0.00148 1.35589 47 Ru -0.00111 0.00029 1.70752 48 Ru 0.00381 -0.02144 -2.31599 49 Ru 0.00261 -0.02243 0.40431 50 Ru 0.00066 -0.10745 -0.36862 51 Ru -0.00168 0.03584 -0.05730 52 Ru 0.00089 0.00461 0.03401 53 Ru 0.00082 -0.10609 -0.01023 54 Ru -0.00882 -0.05614 -0.01207 55 Ru -0.00000 -0.00143 1.67968 56 Ru -0.00715 0.01372 -2.31201 57 Ru 0.00898 0.03082 0.43243 58 Ru 0.00258 0.12641 -0.31344 59 Ru 0.00744 -0.04588 0.00789 60 Ru -0.00488 -0.00366 0.01129 61 Ru -0.00735 0.00961 0.05456 62 Ru -0.02508 0.05152 0.06942 63 Ru -0.00096 0.00790 1.71528 64 Ru -0.00865 0.01369 -2.29225 65 Ru -0.01083 -0.01875 0.45464 66 Ru 0.01120 -0.01082 -0.35485 67 Ru 0.00099 -0.07449 -0.05015 68 Ru -0.00310 -0.04162 0.00514 69 Ru 0.00393 0.07710 -0.00963 70 O -0.01259 0.02894 -0.02642 71 O -0.00077 0.01416 -0.04995 72 O 0.01323 -0.04445 -0.04226 73 O 0.02183 0.02643 0.04454 74 Ni -0.01161 -0.03841 -0.06717 75 H -0.02522 0.13311 -0.07430 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197011 -0.000964 20.182102 ( 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 0.000119 0.003046 23.336494 ( 0.0000, 0.0000, 0.0000) 9 O 3.201728 0.004890 22.686988 ( 0.0000, 0.0000, 0.0000) 10 O 1.244991 1.564525 21.403314 ( 0.0000, 0.0000, 0.0000) 11 O 5.149785 1.563691 21.401037 ( 0.0000, 0.0000, 0.0000) 12 O 0.019047 0.072636 25.830806 ( 0.0000, 0.0000, 0.0000) 13 O 4.427229 1.542825 24.672931 ( 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 3.196662 3.113040 20.184630 ( 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 -0.001375 3.057968 23.366441 ( 0.0000, 0.0000, 0.0000) 23 O 3.205428 3.095194 22.741364 ( 0.0000, 0.0000, 0.0000) 24 O 1.242301 4.654708 21.413260 ( 0.0000, 0.0000, 0.0000) 25 O 5.149639 4.655433 21.413674 ( 0.0000, 0.0000, 0.0000) 26 O 0.010089 3.115747 25.720237 ( 0.0000, 0.0000, 0.0000) 27 O 4.439225 4.698455 24.675622 ( 0.0000, 0.0000, 0.0000) 28 O 1.977676 4.686090 24.632786 ( 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 3.194230 6.217361 20.181544 ( 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 0.001224 6.139042 23.357700 ( 0.0000, 0.0000, 0.0000) 38 O 3.207214 6.199618 22.743768 ( 0.0000, 0.0000, 0.0000) 39 O 1.260374 7.759957 21.412871 ( 0.0000, 0.0000, 0.0000) 40 O 5.133306 7.760479 21.412780 ( 0.0000, 0.0000, 0.0000) 41 O -0.048491 6.277682 25.954654 ( 0.0000, 0.0000, 0.0000) 42 O 4.447291 7.819375 24.609524 ( 0.0000, 0.0000, 0.0000) 43 O 1.967438 7.829906 24.579900 ( 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 -0.000176 -0.020299 21.438060 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197184 1.550642 21.458299 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202464 0.010441 24.921232 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009222 1.502190 24.683713 ( 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 -0.002338 3.109885 21.398782 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193724 4.666407 21.467230 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205512 3.153040 24.840899 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.011842 4.664458 24.620447 ( 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 -0.001836 6.222772 21.447026 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196110 7.775122 21.455629 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217944 6.293856 24.827279 ( 0.0000, 0.0000, 0.0000) 70 O 3.103419 6.234614 26.529866 ( 0.0000, 0.0000, 0.0000) 71 O 3.193392 3.079365 26.535642 ( 0.0000, 0.0000, 0.0000) 72 O 3.190673 -0.010806 26.607374 ( 0.0000, 0.0000, 0.0000) 73 O 1.984210 1.544404 24.664549 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.022321 7.846596 24.655900 ( 0.0000, 0.0000, 1.1000) 75 H 0.691784 6.223500 26.593076 ( 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 06:26:44 -1.94 +inf -535.814353 3 1 -0.0060 iter: 2 06:27:47 -2.59 -2.30 -538.252732 4 1 -0.0028 iter: 3 06:28:49 -2.95 -1.93 -535.440937 3 1 -0.0057 iter: 4 06:29:50 -3.67 -2.70 -535.394138 3 1 -0.0063 iter: 5 06:30:53 -3.90 -2.94 -535.378974 3 1 -0.0070 iter: 6 06:31:54 -4.33 -3.06 -535.375457 3 1 -0.0073 iter: 7 06:32:57 -4.61 -3.11 -535.383311 2 1 -0.0076 iter: 8 06:33:59 -4.95 -2.98 -535.372669 2 1 -0.0084 iter: 9 06:35:01 -4.98 -3.13 -535.369566 3 1 -0.0089 iter: 10 06:36:03 -4.89 -3.32 -535.367865 2 1 -0.0094 iter: 11 06:37:06 -5.06 -3.38 -535.367176 3 1 -0.0089 iter: 12 06:38:08 -5.19 -3.31 -535.371221 2 1 -0.0104 iter: 13 06:39:09 -5.22 -3.18 -535.365119 3 1 -0.0099 iter: 14 06:40:10 -4.83 -3.52 -535.364618 3 1 -0.0115 iter: 15 06:41:13 -4.78 -3.62 -535.364848 2 1 -0.0044 iter: 16 06:42:14 -5.45 -3.54 -535.365126 2 1 -0.0007 iter: 17 06:43:15 -5.44 -3.35 -535.364318 3 1 -0.0005 iter: 18 06:44:17 -5.51 -3.74 -535.364167 2 1 -0.0005 iter: 19 06:45:19 -5.90 -3.74 -535.363992 2 1 -0.0002 iter: 20 06:46:21 -5.97 -3.90 -535.364277 2 1 +0.0013 iter: 21 06:47:24 -6.39 -3.81 -535.363834 2 1 +0.0013 iter: 22 06:48:26 -6.64 -3.98 -535.364165 2 1 +0.0024 iter: 23 06:49:28 -6.47 -3.91 -535.364103 2 1 +0.0030 iter: 24 06:50:30 -6.34 -4.00 -535.364028 2 1 +0.0028 iter: 25 06:51:33 -6.73 -4.15 -535.364150 2 1 +0.0042 Converged after 25 iterations. Dipole moment: (-60.487746, -53.030545, -0.259677) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002281) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000028) 1 O ( 0.000000, 0.000000, 0.000007) 2 O ( 0.000000, 0.000000, 0.000010) 3 O ( 0.000000, 0.000000, 0.000011) 4 O ( 0.000000, 0.000000, 0.000005) 5 O ( 0.000000, 0.000000, -0.000016) 6 O ( 0.000000, 0.000000, -0.000005) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, 0.000185) 9 O ( 0.000000, 0.000000, 0.000017) 10 O ( 0.000000, 0.000000, -0.000006) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000928) 13 O ( 0.000000, 0.000000, 0.000016) 14 O ( 0.000000, 0.000000, 0.000005) 15 O ( 0.000000, 0.000000, 0.000006) 16 O ( 0.000000, 0.000000, 0.000003) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000009) 19 O ( 0.000000, 0.000000, 0.000032) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000008) 22 O ( 0.000000, 0.000000, -0.000202) 23 O ( 0.000000, 0.000000, -0.000095) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000520) 27 O ( 0.000000, 0.000000, -0.000026) 28 O ( 0.000000, 0.000000, -0.000046) 29 O ( 0.000000, 0.000000, -0.000036) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000016) 34 O ( 0.000000, 0.000000, -0.000023) 35 O ( 0.000000, 0.000000, -0.000006) 36 O ( 0.000000, 0.000000, -0.000006) 37 O ( 0.000000, 0.000000, -0.000048) 38 O ( 0.000000, 0.000000, 0.000092) 39 O ( 0.000000, 0.000000, -0.000045) 40 O ( 0.000000, 0.000000, -0.000036) 41 O ( 0.000000, 0.000000, 0.000168) 42 O ( 0.000000, 0.000000, 0.000090) 43 O ( 0.000000, 0.000000, 0.000086) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, 0.000090) 46 O ( 0.000000, 0.000000, 0.000040) 47 Ru ( 0.000000, 0.000000, 0.000053) 48 Ru ( 0.000000, 0.000000, 0.000144) 49 Ru ( 0.000000, 0.000000, -0.000032) 50 Ru ( 0.000000, 0.000000, 0.000116) 51 Ru ( 0.000000, 0.000000, -0.001057) 52 Ru ( 0.000000, 0.000000, 0.000094) 53 Ru ( 0.000000, 0.000000, -0.000198) 54 Ru ( 0.000000, 0.000000, 0.001473) 55 Ru ( 0.000000, 0.000000, 0.000169) 56 Ru ( 0.000000, 0.000000, 0.000395) 57 Ru ( 0.000000, 0.000000, -0.000090) 58 Ru ( 0.000000, 0.000000, -0.000134) 59 Ru ( 0.000000, 0.000000, -0.000688) 60 Ru ( 0.000000, 0.000000, 0.000118) 61 Ru ( 0.000000, 0.000000, 0.000404) 62 Ru ( 0.000000, 0.000000, -0.003030) 63 Ru ( 0.000000, 0.000000, -0.000158) 64 Ru ( 0.000000, 0.000000, -0.000076) 65 Ru ( 0.000000, 0.000000, 0.000025) 66 Ru ( 0.000000, 0.000000, -0.000115) 67 Ru ( 0.000000, 0.000000, 0.000473) 68 Ru ( 0.000000, 0.000000, -0.000276) 69 Ru ( 0.000000, 0.000000, -0.000260) 70 O ( 0.000000, 0.000000, -0.000274) 71 O ( 0.000000, 0.000000, 0.000277) 72 O ( 0.000000, 0.000000, -0.000160) 73 O ( 0.000000, 0.000000, 0.000014) 74 Ni ( 0.000000, 0.000000, 0.004406) 75 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +395.948587 Potential: -562.774771 External: +0.000000 XC: -392.599240 Entropy (-ST): -0.450315 Local: +24.286432 -------------------------- Free energy: -535.589307 Extrapolated: -535.364150 Dipole-layer corrected work functions: 5.703130, 6.490967 eV Spin contamination: 0.009489 electrons Fermi level: -6.09705 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.16996 0.27042 -6.16967 0.27013 0 344 -6.16042 0.26010 -6.16021 0.25986 0 345 -6.13824 0.23169 -6.13777 0.23101 0 346 -6.03786 0.07813 -6.03782 0.07808 1 343 -6.16615 0.26644 -6.16595 0.26623 1 344 -6.11778 0.20072 -6.11779 0.20074 1 345 -6.10519 0.18020 -6.10509 0.18004 1 346 -6.05951 0.10688 -6.05942 0.10676 Gap: 0.043 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00030 0.00862 -0.36230 1 O -0.00258 -0.00482 0.54065 2 O -0.45861 0.00669 -0.67581 3 O 0.45886 0.00723 -0.67509 4 O 0.00089 0.03177 -0.01590 5 O -0.00009 0.13800 0.53494 6 O -0.01811 0.02181 -0.01918 7 O 0.01724 0.01792 -0.01569 8 O -0.00239 0.22546 -0.09784 9 O -0.00137 0.02381 -0.01695 10 O -0.04852 -0.07238 0.05354 11 O 0.04482 -0.07628 0.04939 12 O -0.03201 0.19140 0.21449 13 O -0.04659 -0.04984 -0.01166 14 O -0.00074 0.01166 -0.31236 15 O -0.00158 -0.01670 0.52360 16 O -0.46233 -0.00640 -0.68183 17 O 0.46295 -0.00536 -0.68253 18 O 0.00926 -0.01484 -0.04792 19 O 0.00264 0.00858 0.06423 20 O -0.00606 -0.00794 -0.03391 21 O 0.00455 -0.00965 -0.03911 22 O -0.00632 0.13901 -0.01402 23 O -0.01609 -0.03874 -0.03441 24 O -0.01407 -0.01847 0.02147 25 O 0.02062 -0.01659 0.02658 26 O 0.01429 0.01616 -0.03418 27 O -0.06040 0.04469 0.03316 28 O 0.03688 0.00393 0.02746 29 O -0.00053 -0.02032 -0.36722 30 O 0.00679 0.01731 0.52967 31 O -0.45059 -0.00271 -0.69327 32 O 0.45382 -0.00625 -0.69333 33 O 0.01076 -0.05561 -0.05118 34 O -0.00508 -0.15364 0.46050 35 O -0.01539 -0.00855 -0.03885 36 O 0.01180 -0.00280 -0.04495 37 O 0.00275 0.01303 0.00033 38 O -0.00555 0.01726 -0.02122 39 O -0.07220 -0.00579 0.01942 40 O 0.07505 -0.01071 0.01697 41 O 0.00032 -0.12655 -0.11721 42 O -0.18600 -0.02298 -0.03481 43 O 0.24335 0.01014 -0.04123 44 O -0.00171 0.00226 1.35824 45 O 0.00094 0.00096 1.35444 46 O 0.00740 -0.00445 1.34815 47 Ru -0.00108 0.00081 1.70972 48 Ru 0.00343 -0.02274 -2.30537 49 Ru 0.00456 -0.02368 0.39597 50 Ru 0.00012 -0.11556 -0.35931 51 Ru -0.00817 0.01475 -0.09231 52 Ru 0.00132 0.01814 0.03284 53 Ru 0.01980 0.07541 -0.09909 54 Ru -0.00609 0.00860 -0.06151 55 Ru 0.00006 -0.00117 1.67890 56 Ru -0.00802 0.01532 -2.30119 57 Ru 0.00887 0.03172 0.48130 58 Ru 0.00205 0.13626 -0.30966 59 Ru 0.00632 -0.01257 0.06626 60 Ru -0.00564 -0.04564 0.01169 61 Ru 0.01343 0.04750 -0.19266 62 Ru 0.00185 -0.07548 0.06360 63 Ru -0.00109 0.00744 1.71648 64 Ru -0.00905 0.01421 -2.28424 65 Ru -0.01197 -0.01921 0.45899 66 Ru 0.01084 -0.01095 -0.34264 67 Ru 0.00210 -0.07022 -0.10549 68 Ru -0.00483 -0.03976 0.05327 69 Ru 0.01155 -0.00393 -0.06642 70 O -0.00281 0.02806 0.06066 71 O -0.00508 0.00509 0.21808 72 O -0.01306 -0.05266 0.08634 73 O 0.03006 -0.02690 -0.00997 74 Ni -0.03125 -0.32787 -0.14691 75 H -0.02105 0.20539 -0.06277 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196560 -0.000403 20.181705 ( 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 0.000838 0.016495 23.332966 ( 0.0000, 0.0000, 0.0000) 9 O 3.202376 0.005571 22.685735 ( 0.0000, 0.0000, 0.0000) 10 O 1.245091 1.565334 21.401913 ( 0.0000, 0.0000, 0.0000) 11 O 5.149518 1.564260 21.399542 ( 0.0000, 0.0000, 0.0000) 12 O 0.016228 0.085335 25.842140 ( 0.0000, 0.0000, 0.0000) 13 O 4.425881 1.542579 24.669116 ( 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 3.196710 3.113100 20.181267 ( 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 -0.001454 3.062953 23.364413 ( 0.0000, 0.0000, 0.0000) 23 O 3.205281 3.095365 22.738460 ( 0.0000, 0.0000, 0.0000) 24 O 1.242596 4.654963 21.412416 ( 0.0000, 0.0000, 0.0000) 25 O 5.149326 4.655546 21.412683 ( 0.0000, 0.0000, 0.0000) 26 O 0.010585 3.114571 25.716310 ( 0.0000, 0.0000, 0.0000) 27 O 4.437469 4.698876 24.674543 ( 0.0000, 0.0000, 0.0000) 28 O 1.978585 4.686033 24.633171 ( 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 3.194438 6.216622 20.179990 ( 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 0.001073 6.135218 23.357258 ( 0.0000, 0.0000, 0.0000) 38 O 3.207682 6.200730 22.741745 ( 0.0000, 0.0000, 0.0000) 39 O 1.257396 7.762148 21.415331 ( 0.0000, 0.0000, 0.0000) 40 O 5.136247 7.762812 21.415353 ( 0.0000, 0.0000, 0.0000) 41 O -0.047577 6.261391 25.958682 ( 0.0000, 0.0000, 0.0000) 42 O 4.444052 7.818731 24.612274 ( 0.0000, 0.0000, 0.0000) 43 O 1.971170 7.829693 24.581950 ( 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 -0.000399 -0.015498 21.435051 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197063 1.551479 21.457513 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202795 0.012034 24.921825 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009154 1.501406 24.682990 ( 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 -0.002271 3.110966 21.399233 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193778 4.665577 21.465678 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205632 3.154203 24.839255 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012197 4.662137 24.621517 ( 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 -0.001916 6.221912 21.444741 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195861 7.774539 21.456846 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217502 6.295036 24.827757 ( 0.0000, 0.0000, 0.0000) 70 O 3.104898 6.233088 26.531323 ( 0.0000, 0.0000, 0.0000) 71 O 3.193450 3.078617 26.537235 ( 0.0000, 0.0000, 0.0000) 72 O 3.189453 -0.008685 26.609267 ( 0.0000, 0.0000, 0.0000) 73 O 1.985473 1.544381 24.660394 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.020450 7.837394 24.658711 ( 0.0000, 0.0000, 1.1000) 75 H 0.693098 6.219464 26.597619 ( 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 06:54:33 -2.45 +inf -539.203869 3 1 +0.0066 iter: 2 06:55:36 -1.56 -1.76 -604.679529 36 1 +0.0033 iter: 3 06:56:38 -1.85 -1.28 -536.960423 35 1 +0.0025 iter: 4 06:57:40 -2.49 -2.08 -535.749822 3 1 +0.0043 iter: 5 06:58:43 -2.56 -2.40 -535.558073 3 1 +0.0111 iter: 6 06:59:44 -3.69 -2.45 -535.402888 3 1 +0.0084 iter: 7 07:00:45 -4.03 -2.94 -535.377801 3 1 +0.0112 iter: 8 07:01:48 -4.46 -3.25 -535.375777 2 1 +0.0044 iter: 9 07:02:51 -4.80 -3.31 -535.373912 2 1 -0.0011 iter: 10 07:03:55 -5.04 -3.44 -535.373030 2 1 -0.0031 iter: 11 07:04:58 -5.28 -3.49 -535.376541 2 1 -0.0047 iter: 12 07:06:02 -5.96 -3.27 -535.373370 2 1 -0.0049 iter: 13 07:07:05 -5.69 -3.49 -535.373344 2 1 -0.0050 iter: 14 07:08:08 -5.31 -3.48 -535.372549 3 1 -0.0050 iter: 15 07:09:09 -5.33 -3.57 -535.371695 3 1 -0.0053 iter: 16 07:10:12 -5.40 -3.83 -535.371221 3 1 -0.0057 iter: 17 07:11:16 -6.08 -3.99 -535.371139 2 1 -0.0055 iter: 18 07:12:21 -6.83 -4.04 -535.371490 2 1 -0.0059 Converged after 18 iterations. Dipole moment: (-60.405166, -55.365804, -0.261064) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.005310) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000012) 1 O ( 0.000000, 0.000000, -0.000004) 2 O ( 0.000000, 0.000000, 0.000008) 3 O ( 0.000000, 0.000000, 0.000009) 4 O ( 0.000000, 0.000000, -0.000020) 5 O ( 0.000000, 0.000000, -0.000012) 6 O ( 0.000000, 0.000000, -0.000003) 7 O ( 0.000000, 0.000000, -0.000003) 8 O ( 0.000000, 0.000000, -0.000007) 9 O ( 0.000000, 0.000000, 0.000023) 10 O ( 0.000000, 0.000000, -0.000006) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000385) 13 O ( 0.000000, 0.000000, 0.000020) 14 O ( 0.000000, 0.000000, 0.000006) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000027) 19 O ( 0.000000, 0.000000, 0.000011) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, -0.000004) 22 O ( 0.000000, 0.000000, -0.000110) 23 O ( 0.000000, 0.000000, -0.000037) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, 0.000006) 26 O ( 0.000000, 0.000000, -0.000530) 27 O ( 0.000000, 0.000000, -0.000023) 28 O ( 0.000000, 0.000000, -0.000038) 29 O ( 0.000000, 0.000000, -0.000014) 30 O ( 0.000000, 0.000000, -0.000004) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000003) 33 O ( 0.000000, 0.000000, -0.000025) 34 O ( 0.000000, 0.000000, -0.000018) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, -0.000004) 37 O ( 0.000000, 0.000000, -0.000155) 38 O ( 0.000000, 0.000000, 0.000099) 39 O ( 0.000000, 0.000000, 0.000007) 40 O ( 0.000000, 0.000000, 0.000010) 41 O ( 0.000000, 0.000000, -0.000094) 42 O ( 0.000000, 0.000000, 0.000026) 43 O ( 0.000000, 0.000000, 0.000016) 44 O ( 0.000000, 0.000000, -0.000011) 45 O ( 0.000000, 0.000000, -0.000027) 46 O ( 0.000000, 0.000000, -0.000016) 47 Ru ( 0.000000, 0.000000, 0.000040) 48 Ru ( 0.000000, 0.000000, -0.000088) 49 Ru ( 0.000000, 0.000000, -0.000077) 50 Ru ( 0.000000, 0.000000, 0.000079) 51 Ru ( 0.000000, 0.000000, -0.000122) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, -0.000549) 54 Ru ( 0.000000, 0.000000, 0.000931) 55 Ru ( 0.000000, 0.000000, 0.000163) 56 Ru ( 0.000000, 0.000000, -0.000147) 57 Ru ( 0.000000, 0.000000, -0.000059) 58 Ru ( 0.000000, 0.000000, -0.000142) 59 Ru ( 0.000000, 0.000000, -0.000391) 60 Ru ( 0.000000, 0.000000, 0.000088) 61 Ru ( 0.000000, 0.000000, 0.000219) 62 Ru ( 0.000000, 0.000000, -0.003229) 63 Ru ( 0.000000, 0.000000, -0.000100) 64 Ru ( 0.000000, 0.000000, 0.000122) 65 Ru ( 0.000000, 0.000000, -0.000055) 66 Ru ( 0.000000, 0.000000, -0.000062) 67 Ru ( 0.000000, 0.000000, 0.000784) 68 Ru ( 0.000000, 0.000000, -0.000050) 69 Ru ( 0.000000, 0.000000, -0.000717) 70 O ( 0.000000, 0.000000, -0.000457) 71 O ( 0.000000, 0.000000, 0.000120) 72 O ( 0.000000, 0.000000, -0.000311) 73 O ( 0.000000, 0.000000, 0.000019) 74 Ni ( 0.000000, 0.000000, -0.000078) 75 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.474868 Potential: -563.297418 External: +0.000000 XC: -392.582474 Entropy (-ST): -0.452459 Local: +24.259763 -------------------------- Free energy: -535.597720 Extrapolated: -535.371490 Dipole-layer corrected work functions: 5.701373, 6.493420 eV Spin contamination: 0.004244 electrons Fermi level: -6.09740 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.16865 0.26871 -6.16890 0.26897 0 344 -6.16073 0.26006 -6.16079 0.26013 0 345 -6.13643 0.22860 -6.13690 0.22928 0 346 -6.03890 0.07895 -6.03897 0.07904 1 343 -6.16664 0.26659 -6.16669 0.26665 1 344 -6.11694 0.19883 -6.11750 0.19972 1 345 -6.10494 0.17921 -6.10514 0.17955 1 346 -6.05926 0.10602 -6.05957 0.10646 Gap: 0.043 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00022 0.00614 -0.36670 1 O -0.00252 -0.00427 0.53327 2 O -0.46126 0.00655 -0.66859 3 O 0.46159 0.00712 -0.66782 4 O 0.00019 0.01846 -0.01299 5 O -0.00090 0.14234 0.52668 6 O -0.01731 0.01814 -0.02559 7 O 0.01635 0.01529 -0.02326 8 O 0.00264 0.16966 0.00703 9 O 0.00016 0.00828 -0.02882 10 O -0.02793 -0.04303 0.01993 11 O 0.02669 -0.04827 0.01631 12 O -0.00445 0.08294 0.07303 13 O -0.03340 -0.02506 -0.01924 14 O -0.00081 0.01164 -0.31358 15 O -0.00175 -0.01720 0.52033 16 O -0.46466 -0.00618 -0.67450 17 O 0.46533 -0.00515 -0.67529 18 O 0.00567 -0.00731 -0.03267 19 O 0.00341 0.01148 0.05249 20 O -0.00411 -0.00631 -0.04327 21 O 0.00241 -0.00795 -0.04768 22 O -0.00644 0.14644 -0.01879 23 O -0.00920 -0.02779 -0.05110 24 O -0.00190 -0.01048 0.00885 25 O 0.00763 -0.01012 0.01267 26 O 0.00276 0.00678 -0.07981 27 O -0.04501 0.01405 0.00608 28 O 0.02255 -0.00279 0.00034 29 O -0.00059 -0.01888 -0.37019 30 O 0.00638 0.01749 0.52411 31 O -0.45292 -0.00266 -0.68561 32 O 0.45610 -0.00624 -0.68556 33 O 0.00608 -0.03497 -0.03716 34 O -0.00511 -0.15304 0.46746 35 O -0.01599 -0.00690 -0.03654 36 O 0.01258 -0.00233 -0.04342 37 O 0.00356 0.01845 0.01824 38 O -0.00486 0.01397 -0.03669 39 O -0.05550 -0.01108 0.02866 40 O 0.05819 -0.01436 0.02315 41 O 0.00922 -0.08759 -0.10561 42 O -0.06817 -0.00901 -0.01545 43 O 0.11569 0.00363 -0.02210 44 O -0.00175 0.00192 1.37359 45 O 0.00062 0.00019 1.36991 46 O 0.00728 -0.00294 1.36337 47 Ru -0.00105 0.00086 1.70358 48 Ru 0.00353 -0.02209 -2.29981 49 Ru 0.00475 -0.02621 0.40208 50 Ru -0.00008 -0.10855 -0.37159 51 Ru -0.00215 -0.07124 -0.02782 52 Ru 0.00206 0.00719 0.01738 53 Ru 0.00307 0.02727 -0.02489 54 Ru 0.00329 0.00339 -0.02807 55 Ru 0.00007 -0.00129 1.67331 56 Ru -0.00761 0.01528 -2.29567 57 Ru 0.00916 0.03105 0.44308 58 Ru 0.00222 0.13069 -0.31935 59 Ru 0.00119 -0.02031 0.02784 60 Ru -0.00423 -0.01498 0.02017 61 Ru 0.00620 0.00376 -0.03978 62 Ru -0.00674 -0.04199 0.00201 63 Ru -0.00105 0.00727 1.71104 64 Ru -0.00875 0.01294 -2.27838 65 Ru -0.01113 -0.01524 0.44966 66 Ru 0.01041 -0.00806 -0.35071 67 Ru 0.00235 -0.02026 -0.02081 68 Ru -0.00133 -0.01808 -0.00550 69 Ru -0.00241 -0.02951 -0.02613 70 O 0.00282 0.02121 0.01644 71 O 0.00116 -0.00639 0.07760 72 O -0.01586 -0.02749 0.02105 73 O 0.01874 -0.01873 -0.00833 74 Ni 0.00381 -0.08474 -0.10499 75 H -0.01467 0.15151 -0.04155 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196127 0.000264 20.181151 ( 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 0.001620 0.031220 23.330909 ( 0.0000, 0.0000, 0.0000) 9 O 3.203015 0.006180 22.683976 ( 0.0000, 0.0000, 0.0000) 10 O 1.244984 1.565794 21.400492 ( 0.0000, 0.0000, 0.0000) 11 O 5.149472 1.564399 21.397984 ( 0.0000, 0.0000, 0.0000) 12 O 0.013818 0.097479 25.852406 ( 0.0000, 0.0000, 0.0000) 13 O 4.424240 1.542273 24.665097 ( 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 3.196798 3.113136 20.177745 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001625 3.069975 23.362100 ( 0.0000, 0.0000, 0.0000) 23 O 3.205084 3.095237 22.734735 ( 0.0000, 0.0000, 0.0000) 24 O 1.242968 4.655155 21.411606 ( 0.0000, 0.0000, 0.0000) 25 O 5.149008 4.655589 21.411774 ( 0.0000, 0.0000, 0.0000) 26 O 0.010969 3.113458 25.710893 ( 0.0000, 0.0000, 0.0000) 27 O 4.435314 4.699120 24.673286 ( 0.0000, 0.0000, 0.0000) 28 O 1.979640 4.685838 24.633231 ( 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 3.194673 6.215640 20.178116 ( 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 0.000990 6.131881 23.357305 ( 0.0000, 0.0000, 0.0000) 38 O 3.208065 6.201966 22.739086 ( 0.0000, 0.0000, 0.0000) 39 O 1.253916 7.764007 21.418211 ( 0.0000, 0.0000, 0.0000) 40 O 5.139733 7.764777 21.418224 ( 0.0000, 0.0000, 0.0000) 41 O -0.046443 6.244941 25.961102 ( 0.0000, 0.0000, 0.0000) 42 O 4.441208 7.818142 24.614896 ( 0.0000, 0.0000, 0.0000) 43 O 1.975094 7.829484 24.583810 ( 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 -0.000575 -0.012880 21.432484 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196986 1.552266 21.456867 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202959 0.013291 24.922860 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009241 1.500548 24.682280 ( 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 -0.002244 3.111584 21.399645 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193783 4.664918 21.464597 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205746 3.154886 24.838860 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012320 4.659754 24.621909 ( 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 -0.001955 6.221319 21.443203 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195640 7.773927 21.457276 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216880 6.295526 24.828296 ( 0.0000, 0.0000, 0.0000) 70 O 3.106417 6.231869 26.532429 ( 0.0000, 0.0000, 0.0000) 71 O 3.193593 3.077682 26.538263 ( 0.0000, 0.0000, 0.0000) 72 O 3.188023 -0.006781 26.610627 ( 0.0000, 0.0000, 0.0000) 73 O 1.986846 1.544195 24.656322 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.019108 7.830119 24.660327 ( 0.0000, 0.0000, 1.1000) 75 H 0.694183 6.217238 26.601566 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:15:31 -2.38 +inf -544.143509 2 1 -0.0038 iter: 2 07:16:36 -1.24 -1.60 -668.802559 36 1 -0.0010 iter: 3 07:17:42 -1.61 -1.13 -539.913287 34 1 -0.0012 iter: 4 07:18:48 -2.01 -1.85 -536.132120 3 1 -0.0007 iter: 5 07:19:53 -2.13 -2.28 -535.822083 4 1 -0.0007 iter: 6 07:20:57 -3.12 -2.26 -535.437493 2 1 -0.0009 iter: 7 07:22:02 -3.28 -2.77 -535.383858 3 1 -0.0010 iter: 8 07:23:08 -3.68 -3.01 -535.378244 3 1 -0.0014 iter: 9 07:24:13 -3.96 -3.10 -535.373795 2 1 -0.0014 iter: 10 07:25:19 -4.25 -3.28 -535.373688 2 1 -0.0018 iter: 11 07:26:24 -4.53 -3.17 -535.372705 3 1 -0.0011 iter: 12 07:27:28 -4.83 -3.34 -535.371436 2 1 -0.0010 iter: 13 07:28:33 -5.02 -3.39 -535.370878 2 1 -0.0011 iter: 14 07:29:38 -5.04 -3.48 -535.369997 3 1 -0.0008 iter: 15 07:30:44 -5.11 -3.55 -535.370332 3 1 -0.0008 iter: 16 07:31:49 -5.47 -3.29 -535.371261 2 1 -0.0007 iter: 17 07:32:54 -5.51 -3.42 -535.369447 3 1 -0.0008 iter: 18 07:33:59 -5.51 -3.60 -535.368864 2 1 -0.0009 iter: 19 07:35:05 -5.36 -3.69 -535.367767 3 1 -0.0008 iter: 20 07:36:11 -5.42 -3.53 -535.369052 3 1 -0.0009 iter: 21 07:37:16 -5.77 -3.67 -535.367644 2 1 -0.0009 iter: 22 07:38:21 -5.87 -4.04 -535.367710 2 1 -0.0007 iter: 23 07:39:26 -6.46 -4.12 -535.367803 2 1 -0.0007 Converged after 23 iterations. Dipole moment: (-60.367765, -57.436166, -0.258239) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000613) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, -0.000002) 5 O ( 0.000000, 0.000000, -0.000003) 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, -0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000003) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000002) 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, -0.000005) 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, -0.000081) 27 O ( 0.000000, 0.000000, -0.000005) 28 O ( 0.000000, 0.000000, -0.000008) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, -0.000004) 34 O ( 0.000000, 0.000000, -0.000003) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, -0.000014) 38 O ( 0.000000, 0.000000, 0.000013) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000011) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, -0.000010) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000045) 48 Ru ( 0.000000, 0.000000, -0.000035) 49 Ru ( 0.000000, 0.000000, -0.000006) 50 Ru ( 0.000000, 0.000000, 0.000021) 51 Ru ( 0.000000, 0.000000, -0.000029) 52 Ru ( 0.000000, 0.000000, 0.000028) 53 Ru ( 0.000000, 0.000000, -0.000032) 54 Ru ( 0.000000, 0.000000, -0.000015) 55 Ru ( 0.000000, 0.000000, 0.000056) 56 Ru ( 0.000000, 0.000000, -0.000046) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000044) 59 Ru ( 0.000000, 0.000000, -0.000079) 60 Ru ( 0.000000, 0.000000, 0.000032) 61 Ru ( 0.000000, 0.000000, 0.000047) 62 Ru ( 0.000000, 0.000000, -0.000491) 63 Ru ( 0.000000, 0.000000, 0.000014) 64 Ru ( 0.000000, 0.000000, 0.000067) 65 Ru ( 0.000000, 0.000000, -0.000010) 66 Ru ( 0.000000, 0.000000, -0.000027) 67 Ru ( 0.000000, 0.000000, 0.000212) 68 Ru ( 0.000000, 0.000000, -0.000038) 69 Ru ( 0.000000, 0.000000, -0.000083) 70 O ( 0.000000, 0.000000, -0.000059) 71 O ( 0.000000, 0.000000, 0.000026) 72 O ( 0.000000, 0.000000, -0.000016) 73 O ( 0.000000, 0.000000, -0.000003) 74 Ni ( 0.000000, 0.000000, 0.000050) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.810903 Potential: -563.558256 External: +0.000000 XC: -392.653730 Entropy (-ST): -0.456470 Local: +24.261514 -------------------------- Free energy: -535.596038 Extrapolated: -535.367803 Dipole-layer corrected work functions: 5.703811, 6.487286 eV Spin contamination: 0.000806 electrons Fermi level: -6.09555 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.16718 0.26910 -6.16722 0.26915 0 344 -6.15653 0.25733 -6.15653 0.25733 0 345 -6.13548 0.22989 -6.13554 0.22997 0 346 -6.03762 0.07964 -6.03764 0.07966 1 343 -6.16205 0.26361 -6.16205 0.26361 1 344 -6.11642 0.20096 -6.11649 0.20106 1 345 -6.10094 0.17564 -6.10095 0.17567 1 346 -6.05763 0.10633 -6.05766 0.10638 Gap: 0.042 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00006 0.00660 -0.36618 1 O -0.00232 -0.00420 0.52578 2 O -0.46455 0.00659 -0.67062 3 O 0.46493 0.00709 -0.66984 4 O 0.00276 -0.00401 0.00287 5 O -0.00100 0.13170 0.51339 6 O -0.01552 0.01621 -0.02920 7 O 0.01437 0.01389 -0.02723 8 O -0.00197 -0.05721 0.02318 9 O -0.00195 -0.00673 -0.00283 10 O -0.00637 -0.02311 0.01764 11 O 0.00835 -0.02304 0.01504 12 O 0.00695 -0.09443 -0.03338 13 O 0.00699 0.00154 0.01755 14 O -0.00088 0.01002 -0.30939 15 O -0.00180 -0.01718 0.51723 16 O -0.46760 -0.00614 -0.67642 17 O 0.46841 -0.00504 -0.67722 18 O 0.00164 -0.00514 0.01761 19 O 0.00398 0.01044 0.05547 20 O -0.00132 -0.00563 -0.04772 21 O -0.00040 -0.00736 -0.05185 22 O -0.00448 0.01362 0.01276 23 O -0.00045 -0.01158 0.00547 24 O 0.00292 -0.00849 0.00761 25 O -0.00026 -0.00740 0.01162 26 O -0.00201 -0.00698 -0.02490 27 O 0.00150 -0.00241 0.01040 28 O -0.00839 -0.00118 -0.00249 29 O -0.00081 -0.02095 -0.36750 30 O 0.00606 0.01781 0.51894 31 O -0.45608 -0.00255 -0.68762 32 O 0.45922 -0.00616 -0.68743 33 O 0.00011 -0.00551 -0.00040 34 O -0.00491 -0.15354 0.46385 35 O -0.01553 -0.00574 -0.03889 36 O 0.01212 -0.00155 -0.04566 37 O 0.00251 0.02155 -0.00600 38 O -0.00218 -0.00709 0.00278 39 O 0.01041 -0.02723 0.00631 40 O -0.00751 -0.03134 0.00601 41 O 0.02971 0.11134 -0.07086 42 O 0.01765 0.00453 -0.02408 43 O -0.00390 -0.00501 -0.02078 44 O -0.00185 0.00153 1.35827 45 O 0.00036 0.00031 1.35439 46 O 0.00709 -0.00204 1.34682 47 Ru -0.00109 0.00037 1.72139 48 Ru 0.00353 -0.02390 -2.32067 49 Ru 0.00368 -0.02373 0.39484 50 Ru 0.00009 -0.10002 -0.38174 51 Ru -0.00003 -0.01019 0.01343 52 Ru 0.00045 -0.00733 -0.01489 53 Ru 0.01104 0.01473 -0.01677 54 Ru 0.00026 0.07055 -0.02135 55 Ru 0.00007 -0.00136 1.69127 56 Ru -0.00738 0.01524 -2.31869 57 Ru 0.00940 0.03105 0.41893 58 Ru 0.00227 0.12499 -0.32944 59 Ru -0.00127 -0.00481 -0.00814 60 Ru -0.00045 -0.00965 -0.00151 61 Ru -0.00202 -0.00792 -0.01078 62 Ru 0.00495 -0.00509 -0.03274 63 Ru -0.00095 0.00742 1.72896 64 Ru -0.00852 0.01399 -2.29937 65 Ru -0.01005 -0.01781 0.43435 66 Ru 0.01048 -0.00912 -0.36993 67 Ru 0.00157 -0.01997 0.00899 68 Ru 0.00090 0.00471 -0.02160 69 Ru 0.00650 -0.02681 -0.02197 70 O -0.00664 0.02569 0.00649 71 O 0.00156 -0.00070 0.01906 72 O -0.00301 -0.03057 0.01141 73 O -0.01108 0.00229 0.03026 74 Ni 0.01203 0.03850 -0.05207 75 H -0.03487 0.11888 -0.07058 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196415 0.000169 20.181187 ( 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 0.001175 0.024777 23.332344 ( 0.0000, 0.0000, 0.0000) 9 O 3.202632 0.005967 22.684636 ( 0.0000, 0.0000, 0.0000) 10 O 1.244454 1.564628 21.401814 ( 0.0000, 0.0000, 0.0000) 11 O 5.150068 1.563340 21.399318 ( 0.0000, 0.0000, 0.0000) 12 O 0.015355 0.091244 25.847168 ( 0.0000, 0.0000, 0.0000) 13 O 4.424724 1.542203 24.667266 ( 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 3.196843 3.112965 20.179396 ( 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 -0.001659 3.068185 23.363022 ( 0.0000, 0.0000, 0.0000) 23 O 3.205058 3.094780 22.736280 ( 0.0000, 0.0000, 0.0000) 24 O 1.242653 4.654876 21.412333 ( 0.0000, 0.0000, 0.0000) 25 O 5.149371 4.655414 21.412641 ( 0.0000, 0.0000, 0.0000) 26 O 0.010781 3.114228 25.712919 ( 0.0000, 0.0000, 0.0000) 27 O 4.436034 4.699090 24.674153 ( 0.0000, 0.0000, 0.0000) 28 O 1.979355 4.685778 24.633159 ( 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 3.194634 6.215671 20.178632 ( 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 0.001100 6.134146 23.357430 ( 0.0000, 0.0000, 0.0000) 38 O 3.207764 6.201434 22.740131 ( 0.0000, 0.0000, 0.0000) 39 O 1.255198 7.762501 21.417013 ( 0.0000, 0.0000, 0.0000) 40 O 5.138532 7.763124 21.416952 ( 0.0000, 0.0000, 0.0000) 41 O -0.046700 6.253821 25.957459 ( 0.0000, 0.0000, 0.0000) 42 O 4.441422 7.818347 24.612958 ( 0.0000, 0.0000, 0.0000) 43 O 1.975192 7.829675 24.582289 ( 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 -0.000511 -0.014895 21.433506 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197056 1.551902 21.457482 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202936 0.012257 24.922112 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009209 1.500772 24.682179 ( 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 -0.002214 3.110689 21.399820 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193710 4.665050 21.465475 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205659 3.154541 24.839224 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012069 4.661141 24.621801 ( 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 -0.001888 6.220825 21.443688 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195724 7.773769 21.456920 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217211 6.295319 24.827725 ( 0.0000, 0.0000, 0.0000) 70 O 3.105529 6.233154 26.531766 ( 0.0000, 0.0000, 0.0000) 71 O 3.193548 3.078173 26.538204 ( 0.0000, 0.0000, 0.0000) 72 O 3.188612 -0.008597 26.609785 ( 0.0000, 0.0000, 0.0000) 73 O 1.986316 1.544168 24.658799 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.019941 7.833173 24.657458 ( 0.0000, 0.0000, 1.1000) 75 H 0.692990 6.221791 26.598036 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:42:35 -3.05 +inf -536.544182 3 1 -0.0002 iter: 2 07:43:41 -2.34 -2.11 -552.471288 3 1 -0.0001 iter: 3 07:44:47 -2.48 -1.47 -535.456924 3 1 -0.0004 iter: 4 07:45:52 -3.36 -2.74 -535.413906 3 1 -0.0005 iter: 5 07:46:57 -4.13 -2.90 -535.384159 2 1 -0.0005 iter: 6 07:48:02 -4.63 -3.24 -535.376879 3 1 -0.0005 iter: 7 07:49:07 -5.10 -3.24 -535.375375 2 1 -0.0006 iter: 8 07:50:12 -5.03 -3.41 -535.373831 2 1 -0.0007 iter: 9 07:51:17 -5.48 -3.69 -535.373262 2 1 -0.0008 iter: 10 07:52:22 -5.49 -3.65 -535.374175 2 1 -0.0005 iter: 11 07:53:28 -6.10 -3.64 -535.372798 2 1 -0.0004 iter: 12 07:54:32 -6.05 -3.87 -535.373009 2 1 -0.0004 iter: 13 07:55:38 -6.24 -3.85 -535.372950 2 1 -0.0004 iter: 14 07:56:44 -6.37 -3.84 -535.372533 2 1 -0.0004 iter: 15 07:57:49 -6.22 -3.68 -535.372861 1 1 -0.0004 iter: 16 07:58:54 -6.00 -3.96 -535.372431 2 1 -0.0004 iter: 17 07:59:59 -6.29 -4.20 -535.372379 2 1 -0.0003 Converged after 17 iterations. Dipole moment: (-60.418973, -56.372991, -0.258468) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000372) 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, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000028) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000010) 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, -0.000077) 27 O ( 0.000000, 0.000000, -0.000005) 28 O ( 0.000000, 0.000000, -0.000006) 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, -0.000001) 34 O ( 0.000000, 0.000000, -0.000002) 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, 0.000005) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, -0.000009) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000010) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000012) 47 Ru ( 0.000000, 0.000000, 0.000017) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, 0.000009) 51 Ru ( 0.000000, 0.000000, -0.000024) 52 Ru ( 0.000000, 0.000000, -0.000012) 53 Ru ( 0.000000, 0.000000, -0.000025) 54 Ru ( 0.000000, 0.000000, 0.000034) 55 Ru ( 0.000000, 0.000000, 0.000039) 56 Ru ( 0.000000, 0.000000, 0.000012) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, -0.000015) 59 Ru ( 0.000000, 0.000000, -0.000014) 60 Ru ( 0.000000, 0.000000, -0.000018) 61 Ru ( 0.000000, 0.000000, 0.000050) 62 Ru ( 0.000000, 0.000000, -0.000426) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000078) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000010) 67 Ru ( 0.000000, 0.000000, 0.000090) 68 Ru ( 0.000000, 0.000000, -0.000010) 69 Ru ( 0.000000, 0.000000, -0.000034) 70 O ( 0.000000, 0.000000, -0.000025) 71 O ( 0.000000, 0.000000, 0.000029) 72 O ( 0.000000, 0.000000, -0.000009) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000007) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.055052 Potential: -563.801616 External: +0.000000 XC: -392.685319 Entropy (-ST): -0.454688 Local: +24.286848 -------------------------- Free energy: -535.599723 Extrapolated: -535.372379 Dipole-layer corrected work functions: 5.704131, 6.488302 eV Spin contamination: 0.000640 electrons Fermi level: -6.09622 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.16825 0.26952 -6.16826 0.26953 0 344 -6.15767 0.25789 -6.15764 0.25785 0 345 -6.13620 0.22997 -6.13625 0.23004 0 346 -6.03794 0.07922 -6.03794 0.07922 1 343 -6.16325 0.26420 -6.16322 0.26417 1 344 -6.11705 0.20090 -6.11710 0.20097 1 345 -6.10239 0.17694 -6.10240 0.17697 1 346 -6.05857 0.10673 -6.05860 0.10677 Gap: 0.042 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 0.00667 -0.36371 1 O -0.00237 -0.00406 0.53178 2 O -0.46072 0.00659 -0.67629 3 O 0.46109 0.00711 -0.67555 4 O 0.00446 -0.00267 0.01005 5 O -0.00062 0.12935 0.51534 6 O -0.01430 0.01818 -0.02537 7 O 0.01321 0.01532 -0.02266 8 O -0.00539 -0.10508 0.01373 9 O -0.00371 0.00022 0.00996 10 O -0.01362 -0.03273 0.04150 11 O 0.01437 -0.03103 0.03832 12 O 0.00390 -0.11451 -0.05149 13 O 0.00632 -0.00274 0.01788 14 O -0.00080 0.00950 -0.30759 15 O -0.00173 -0.01713 0.52278 16 O -0.46396 -0.00621 -0.68221 17 O 0.46471 -0.00514 -0.68298 18 O 0.00364 -0.00743 0.03144 19 O 0.00380 0.00601 0.06442 20 O -0.00052 -0.00684 -0.04233 21 O -0.00108 -0.00859 -0.04680 22 O -0.00489 -0.01324 0.02724 23 O -0.00182 -0.02268 0.03024 24 O 0.00194 -0.01400 0.01619 25 O 0.00263 -0.01097 0.02160 26 O 0.00001 -0.00549 0.01926 27 O 0.00721 0.01476 0.02490 28 O -0.00621 0.00552 0.00533 29 O -0.00072 -0.02095 -0.36516 30 O 0.00621 0.01783 0.52505 31 O -0.45237 -0.00258 -0.69333 32 O 0.45552 -0.00619 -0.69321 33 O 0.00112 -0.01466 0.00515 34 O -0.00484 -0.15858 0.45853 35 O -0.01351 -0.00651 -0.04060 36 O 0.01004 -0.00168 -0.04686 37 O 0.00311 0.03279 -0.01076 38 O -0.00560 -0.01686 0.02102 39 O 0.00922 -0.03181 -0.00538 40 O -0.00950 -0.03918 -0.00487 41 O 0.02539 0.14650 -0.07267 42 O -0.02413 0.00514 -0.04845 43 O 0.02792 -0.00220 -0.04577 44 O -0.00178 0.00196 1.35694 45 O 0.00054 0.00063 1.35299 46 O 0.00707 -0.00299 1.34581 47 Ru -0.00110 0.00048 1.71137 48 Ru 0.00349 -0.02445 -2.32336 49 Ru 0.00386 -0.02210 0.40080 50 Ru 0.00004 -0.09992 -0.36986 51 Ru -0.00289 0.01217 -0.02652 52 Ru 0.00020 -0.00629 -0.00690 53 Ru 0.01559 0.05025 -0.01478 54 Ru -0.00247 0.07164 -0.01504 55 Ru 0.00004 -0.00140 1.68093 56 Ru -0.00755 0.01581 -2.32120 57 Ru 0.00949 0.03142 0.44433 58 Ru 0.00199 0.12500 -0.31899 59 Ru -0.00048 0.00406 0.00731 60 Ru 0.00011 -0.02234 -0.00806 61 Ru -0.00035 0.00182 -0.01580 62 Ru 0.00889 -0.04016 -0.01776 63 Ru -0.00097 0.00744 1.71868 64 Ru -0.00874 0.01418 -2.30178 65 Ru -0.01027 -0.02047 0.44540 66 Ru 0.01049 -0.01079 -0.36059 67 Ru 0.00021 -0.02034 -0.02628 68 Ru 0.00022 0.00341 0.00280 69 Ru 0.00970 -0.01822 -0.01635 70 O -0.01123 0.03470 0.00552 71 O 0.00040 0.00890 0.03137 72 O -0.00131 -0.04596 0.00812 73 O -0.01283 0.00532 0.02761 74 Ni 0.00049 -0.03237 -0.06575 75 H -0.01746 0.15139 -0.07018 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197451 0.000075 20.181676 ( 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 -0.000419 0.002136 23.336446 ( 0.0000, 0.0000, 0.0000) 9 O 3.201349 0.005872 22.687426 ( 0.0000, 0.0000, 0.0000) 10 O 1.241950 1.559810 21.407941 ( 0.0000, 0.0000, 0.0000) 11 O 5.152676 1.558928 21.405382 ( 0.0000, 0.0000, 0.0000) 12 O 0.020042 0.070540 25.829719 ( 0.0000, 0.0000, 0.0000) 13 O 4.426000 1.541757 24.673771 ( 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 3.197182 3.112179 20.185383 ( 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 -0.001902 3.061974 23.366589 ( 0.0000, 0.0000, 0.0000) 23 O 3.204831 3.092214 22.742596 ( 0.0000, 0.0000, 0.0000) 24 O 1.241591 4.653525 21.415364 ( 0.0000, 0.0000, 0.0000) 25 O 5.150757 4.654542 21.416267 ( 0.0000, 0.0000, 0.0000) 26 O 0.010351 3.116627 25.721672 ( 0.0000, 0.0000, 0.0000) 27 O 4.438550 4.700178 24.677904 ( 0.0000, 0.0000, 0.0000) 28 O 1.978738 4.685896 24.633412 ( 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 3.194630 6.214845 20.180376 ( 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 0.001517 6.141984 23.357418 ( 0.0000, 0.0000, 0.0000) 38 O 3.206566 6.199125 22.744419 ( 0.0000, 0.0000, 0.0000) 39 O 1.258753 7.757146 21.412877 ( 0.0000, 0.0000, 0.0000) 40 O 5.135059 7.757001 21.412617 ( 0.0000, 0.0000, 0.0000) 41 O -0.047185 6.283558 25.944807 ( 0.0000, 0.0000, 0.0000) 42 O 4.438223 7.819001 24.604939 ( 0.0000, 0.0000, 0.0000) 43 O 1.979165 7.830447 24.575526 ( 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 -0.000545 -0.019067 21.433436 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197252 1.550871 21.459902 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203276 0.011084 24.920304 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008911 1.501369 24.682101 ( 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 -0.002043 3.108263 21.401577 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193505 4.664367 21.467641 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205385 3.154144 24.840953 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.011485 4.663168 24.622435 ( 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 -0.001766 6.218563 21.442423 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195893 7.772840 21.457448 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.218416 6.295717 24.826505 ( 0.0000, 0.0000, 0.0000) 70 O 3.102495 6.238226 26.529384 ( 0.0000, 0.0000, 0.0000) 71 O 3.193384 3.080345 26.538377 ( 0.0000, 0.0000, 0.0000) 72 O 3.190340 -0.015784 26.606591 ( 0.0000, 0.0000, 0.0000) 73 O 1.984639 1.544434 24.666285 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.021680 7.837180 24.646678 ( 0.0000, 0.0000, 1.1000) 75 H 0.690107 6.240421 26.586295 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:02:54 -2.19 +inf -536.185512 3 1 -0.0002 iter: 2 08:03:59 -2.38 -2.22 -546.331510 3 1 -0.0001 iter: 3 08:05:04 -2.62 -1.55 -535.484528 3 1 -0.0003 iter: 4 08:06:09 -3.44 -2.71 -535.441525 3 1 -0.0003 iter: 5 08:07:14 -3.99 -2.75 -535.393119 3 1 -0.0003 iter: 6 08:08:20 -4.31 -3.07 -535.386674 3 1 -0.0003 iter: 7 08:09:25 -4.97 -3.10 -535.384032 3 1 -0.0002 iter: 8 08:10:31 -4.98 -3.26 -535.382429 3 1 -0.0002 iter: 9 08:11:35 -4.82 -3.17 -535.380705 2 1 -0.0003 iter: 10 08:12:40 -5.13 -3.33 -535.378695 2 1 -0.0004 iter: 11 08:13:45 -5.14 -3.44 -535.379047 2 1 -0.0002 iter: 12 08:14:50 -5.31 -3.35 -535.377794 2 1 -0.0002 iter: 13 08:15:56 -5.33 -3.45 -535.378800 2 1 -0.0002 iter: 14 08:17:02 -5.03 -3.35 -535.376703 2 1 -0.0002 iter: 15 08:18:07 -5.22 -3.61 -535.377159 2 1 -0.0003 iter: 16 08:19:13 -5.29 -3.55 -535.376245 2 1 -0.0003 iter: 17 08:20:18 -5.69 -3.79 -535.376474 2 1 -0.0004 iter: 18 08:21:23 -5.69 -3.74 -535.376074 2 1 -0.0005 iter: 19 08:22:28 -5.86 -3.84 -535.376134 2 1 -0.0003 iter: 20 08:23:33 -6.19 -3.90 -535.375976 2 1 -0.0003 iter: 21 08:24:38 -6.35 -3.93 -535.376187 2 1 -0.0004 iter: 22 08:25:42 -6.48 -3.90 -535.376014 2 1 -0.0004 iter: 23 08:26:47 -6.65 -4.02 -535.376121 2 1 -0.0002 Converged after 23 iterations. Dipole moment: (-60.548590, -52.715567, -0.261605) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000210) 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, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000031) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 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, -0.000008) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000046) 27 O ( 0.000000, 0.000000, -0.000004) 28 O ( 0.000000, 0.000000, -0.000005) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, -0.000002) 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, 0.000006) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, 0.000003) 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, 0.000016) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, 0.000007) 51 Ru ( 0.000000, 0.000000, -0.000028) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, -0.000011) 54 Ru ( 0.000000, 0.000000, 0.000077) 55 Ru ( 0.000000, 0.000000, 0.000028) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, -0.000017) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, -0.000007) 61 Ru ( 0.000000, 0.000000, 0.000034) 62 Ru ( 0.000000, 0.000000, -0.000300) 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, -0.000010) 67 Ru ( 0.000000, 0.000000, 0.000086) 68 Ru ( 0.000000, 0.000000, -0.000013) 69 Ru ( 0.000000, 0.000000, -0.000037) 70 O ( 0.000000, 0.000000, -0.000029) 71 O ( 0.000000, 0.000000, 0.000021) 72 O ( 0.000000, 0.000000, -0.000006) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000063) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.371798 Potential: -563.123515 External: +0.000000 XC: -392.675562 Entropy (-ST): -0.451632 Local: +24.276974 -------------------------- Free energy: -535.601937 Extrapolated: -535.376121 Dipole-layer corrected work functions: 5.702996, 6.496683 eV Spin contamination: 0.000476 electrons Fermi level: -6.09984 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17229 0.26995 -6.17230 0.26995 0 344 -6.16235 0.25911 -6.16235 0.25911 0 345 -6.13945 0.22944 -6.13947 0.22946 0 346 -6.04041 0.07784 -6.04041 0.07784 1 343 -6.16827 0.26572 -6.16827 0.26572 1 344 -6.12152 0.20225 -6.12156 0.20230 1 345 -6.10738 0.17921 -6.10738 0.17922 1 346 -6.06360 0.10878 -6.06361 0.10880 Gap: 0.042 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00010 0.00581 -0.35974 1 O -0.00276 -0.00278 0.53715 2 O -0.45959 0.00665 -0.67579 3 O 0.46007 0.00718 -0.67518 4 O -0.00416 0.00637 0.01985 5 O 0.00001 0.13740 0.50971 6 O -0.01739 0.02245 -0.01846 7 O 0.01675 0.01856 -0.01357 8 O 0.00064 0.36158 -0.16644 9 O 0.00738 -0.01320 -0.05888 10 O 0.01616 -0.00758 0.00757 11 O -0.01206 -0.01415 0.01145 12 O -0.05555 0.26769 0.22855 13 O -0.00887 -0.02668 -0.02604 14 O -0.00081 0.00868 -0.31143 15 O -0.00184 -0.01715 0.51577 16 O -0.46304 -0.00615 -0.68241 17 O 0.46370 -0.00516 -0.68315 18 O 0.00487 -0.02277 -0.09130 19 O 0.00382 -0.00265 0.10219 20 O -0.00431 -0.01002 -0.03477 21 O 0.00308 -0.01203 -0.03888 22 O -0.00977 0.13653 0.00858 23 O -0.01058 -0.01182 -0.05858 24 O 0.02935 -0.02760 -0.01179 25 O -0.02953 -0.03198 -0.01172 26 O 0.01137 -0.02513 -0.06373 27 O -0.04460 0.00170 0.02422 28 O 0.00293 0.00619 0.02550 29 O -0.00010 -0.01981 -0.36286 30 O 0.00650 0.01715 0.52917 31 O -0.45172 -0.00305 -0.69358 32 O 0.45486 -0.00665 -0.69365 33 O 0.00643 -0.04454 -0.02865 34 O -0.00404 -0.17392 0.43565 35 O -0.01588 -0.00840 -0.03916 36 O 0.01252 -0.00240 -0.04414 37 O -0.00088 -0.06832 -0.01540 38 O 0.00441 0.00532 -0.06870 39 O -0.06406 0.05326 0.02041 40 O 0.05954 0.06123 0.02474 41 O -0.08728 -0.33700 0.00146 42 O 0.04849 -0.01452 -0.03767 43 O -0.03504 -0.03899 -0.04009 44 O -0.00161 0.00331 1.36377 45 O 0.00121 0.00067 1.36257 46 O 0.00774 -0.00499 1.35453 47 Ru -0.00108 0.00105 1.71075 48 Ru 0.00305 -0.02557 -2.30891 49 Ru 0.00476 -0.02444 0.40626 50 Ru -0.00022 -0.10249 -0.36309 51 Ru -0.00337 -0.11592 0.00765 52 Ru -0.00013 -0.01394 0.01329 53 Ru 0.00280 0.10515 -0.06679 54 Ru 0.00048 -0.03332 -0.00426 55 Ru 0.00008 -0.00106 1.67910 56 Ru -0.00808 0.01705 -2.30675 57 Ru 0.00986 0.03096 0.49840 58 Ru 0.00151 0.13121 -0.31510 59 Ru -0.00185 -0.01544 0.02941 60 Ru 0.00264 -0.02763 0.03279 61 Ru 0.00877 0.03879 -0.07062 62 Ru 0.01595 -0.01163 0.01748 63 Ru -0.00111 0.00697 1.71715 64 Ru -0.00921 0.01475 -2.28909 65 Ru -0.01096 -0.02190 0.46020 66 Ru 0.01052 -0.00913 -0.35751 67 Ru 0.00477 -0.00796 -0.01015 68 Ru -0.00228 -0.00199 0.02365 69 Ru 0.00843 -0.06064 -0.02562 70 O 0.01119 0.00966 0.06467 71 O 0.00336 -0.00606 0.11298 72 O -0.01826 -0.03272 0.08812 73 O 0.01342 -0.02407 -0.03301 74 Ni -0.00286 -0.14972 -0.13041 75 H 0.00229 0.17147 -0.03485 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196936 0.000259 20.181499 ( 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 0.000372 0.015983 23.333459 ( 0.0000, 0.0000, 0.0000) 9 O 3.202036 0.005926 22.685631 ( 0.0000, 0.0000, 0.0000) 10 O 1.242994 1.561681 21.405349 ( 0.0000, 0.0000, 0.0000) 11 O 5.151589 1.560533 21.402795 ( 0.0000, 0.0000, 0.0000) 12 O 0.017396 0.082499 25.839961 ( 0.0000, 0.0000, 0.0000) 13 O 4.425160 1.541769 24.670237 ( 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 3.197102 3.112336 20.181816 ( 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 -0.001924 3.066712 23.364774 ( 0.0000, 0.0000, 0.0000) 23 O 3.204823 3.093086 22.739060 ( 0.0000, 0.0000, 0.0000) 24 O 1.242287 4.653901 21.413961 ( 0.0000, 0.0000, 0.0000) 25 O 5.149951 4.654676 21.414626 ( 0.0000, 0.0000, 0.0000) 26 O 0.010662 3.115226 25.716635 ( 0.0000, 0.0000, 0.0000) 27 O 4.436900 4.699777 24.676330 ( 0.0000, 0.0000, 0.0000) 28 O 1.979160 4.685826 24.633458 ( 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 3.194717 6.214695 20.179141 ( 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 0.001334 6.137812 23.357272 ( 0.0000, 0.0000, 0.0000) 38 O 3.207148 6.200294 22.741800 ( 0.0000, 0.0000, 0.0000) 39 O 1.256314 7.759847 21.415284 ( 0.0000, 0.0000, 0.0000) 40 O 5.137452 7.760053 21.415134 ( 0.0000, 0.0000, 0.0000) 41 O -0.047093 6.266736 25.950087 ( 0.0000, 0.0000, 0.0000) 42 O 4.439198 7.818550 24.608332 ( 0.0000, 0.0000, 0.0000) 43 O 1.978236 7.829822 24.578270 ( 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 -0.000592 -0.017303 21.432990 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197153 1.551332 21.458785 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203237 0.012344 24.920968 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009045 1.500889 24.681904 ( 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 -0.002117 3.109237 21.401105 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193607 4.664293 21.466675 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205523 3.154638 24.840062 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.011855 4.661928 24.622243 ( 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 -0.001792 6.219117 21.442547 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195761 7.773040 21.457414 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217872 6.295381 24.827002 ( 0.0000, 0.0000, 0.0000) 70 O 3.104064 6.236154 26.530860 ( 0.0000, 0.0000, 0.0000) 71 O 3.193514 3.079260 26.538965 ( 0.0000, 0.0000, 0.0000) 72 O 3.189221 -0.012872 26.608552 ( 0.0000, 0.0000, 0.0000) 73 O 1.985604 1.544205 24.662367 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.020715 7.833322 24.650373 ( 0.0000, 0.0000, 1.1000) 75 H 0.691336 6.234105 26.591275 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:29:42 -2.60 +inf -538.055032 3 1 -0.0001 iter: 2 08:30:47 -1.72 -1.84 -585.171919 35 1 +0.0002 iter: 3 08:31:52 -2.00 -1.32 -536.314757 36 1 -0.0000 iter: 4 08:32:57 -2.62 -2.18 -535.601219 3 1 -0.0000 iter: 5 08:34:02 -2.78 -2.50 -535.434661 3 1 +0.0001 iter: 6 08:35:07 -3.86 -2.70 -535.391080 3 1 +0.0001 iter: 7 08:36:13 -4.12 -3.14 -535.381337 3 1 +0.0001 iter: 8 08:37:18 -4.72 -3.33 -535.380349 2 1 +0.0001 iter: 9 08:38:24 -5.00 -3.50 -535.379553 2 1 +0.0002 iter: 10 08:39:29 -5.33 -3.47 -535.379929 2 1 +0.0002 iter: 11 08:40:35 -5.66 -3.50 -535.378890 2 1 +0.0003 iter: 12 08:41:39 -5.85 -3.61 -535.378929 2 1 +0.0001 iter: 13 08:42:44 -5.76 -3.60 -535.378202 2 1 +0.0002 iter: 14 08:43:48 -5.97 -3.74 -535.378567 2 1 +0.0002 iter: 15 08:44:53 -5.73 -3.67 -535.377657 3 1 +0.0002 iter: 16 08:45:58 -5.70 -3.92 -535.377703 2 1 +0.0001 iter: 17 08:47:02 -5.91 -3.97 -535.377398 2 1 -0.0001 iter: 18 08:48:07 -6.12 -3.94 -535.377526 2 1 -0.0002 iter: 19 08:49:11 -6.35 -4.08 -535.377374 2 1 -0.0002 Converged after 19 iterations. Dipole moment: (-60.457359, -54.863550, -0.259754) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000188) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000025) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 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, -0.000006) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000032) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, -0.000004) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000010) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000003) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000014) 48 Ru ( 0.000000, 0.000000, -0.000007) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000013) 52 Ru ( 0.000000, 0.000000, -0.000014) 53 Ru ( 0.000000, 0.000000, -0.000018) 54 Ru ( 0.000000, 0.000000, 0.000052) 55 Ru ( 0.000000, 0.000000, 0.000024) 56 Ru ( 0.000000, 0.000000, -0.000009) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000010) 59 Ru ( 0.000000, 0.000000, -0.000008) 60 Ru ( 0.000000, 0.000000, -0.000014) 61 Ru ( 0.000000, 0.000000, 0.000033) 62 Ru ( 0.000000, 0.000000, -0.000194) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, 0.000006) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000045) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 Ru ( 0.000000, 0.000000, -0.000030) 70 O ( 0.000000, 0.000000, -0.000020) 71 O ( 0.000000, 0.000000, 0.000022) 72 O ( 0.000000, 0.000000, -0.000009) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000010) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.650437 Potential: -563.417356 External: +0.000000 XC: -392.647567 Entropy (-ST): -0.454195 Local: +24.264210 -------------------------- Free energy: -535.604471 Extrapolated: -535.377374 Dipole-layer corrected work functions: 5.702856, 6.490928 eV Spin contamination: 0.000332 electrons Fermi level: -6.09689 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.16975 0.27037 -6.16976 0.27037 0 344 -6.15780 0.25724 -6.15780 0.25724 0 345 -6.13790 0.23142 -6.13792 0.23145 0 346 -6.03801 0.07849 -6.03801 0.07849 1 343 -6.16339 0.26361 -6.16339 0.26361 1 344 -6.11883 0.20265 -6.11885 0.20269 1 345 -6.10306 0.17693 -6.10306 0.17694 1 346 -6.06021 0.10813 -6.06022 0.10814 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00010 0.00651 -0.36093 1 O -0.00257 -0.00294 0.53169 2 O -0.46209 0.00657 -0.66960 3 O 0.46253 0.00714 -0.66892 4 O 0.00075 -0.00830 0.00924 5 O -0.00097 0.13230 0.50999 6 O -0.01714 0.01809 -0.02858 7 O 0.01636 0.01521 -0.02548 8 O 0.00288 0.00639 0.00053 9 O 0.00174 -0.01256 -0.01787 10 O -0.00505 -0.01082 0.01609 11 O 0.00400 -0.01366 0.01418 12 O -0.00436 -0.04073 -0.03563 13 O 0.00706 0.00543 -0.00404 14 O -0.00083 0.00816 -0.30650 15 O -0.00187 -0.01722 0.52089 16 O -0.46524 -0.00610 -0.67582 17 O 0.46592 -0.00508 -0.67663 18 O 0.00417 -0.01158 -0.01137 19 O 0.00408 0.00153 0.07305 20 O -0.00294 -0.00777 -0.04682 21 O 0.00140 -0.00953 -0.05074 22 O -0.00600 0.05392 0.02463 23 O -0.00545 -0.02016 -0.01165 24 O 0.01765 -0.01264 -0.00313 25 O -0.01290 -0.01282 -0.00181 26 O 0.00029 -0.02936 -0.07343 27 O -0.00287 -0.00304 0.01390 28 O -0.00730 0.00031 0.00530 29 O -0.00047 -0.02083 -0.36327 30 O 0.00624 0.01720 0.52523 31 O -0.45370 -0.00280 -0.68681 32 O 0.45688 -0.00644 -0.68677 33 O 0.00289 -0.01456 -0.00374 34 O -0.00479 -0.16413 0.44660 35 O -0.01682 -0.00688 -0.03887 36 O 0.01350 -0.00212 -0.04510 37 O 0.00150 0.00388 -0.01049 38 O -0.00147 -0.00888 -0.01983 39 O -0.01043 -0.00198 0.01162 40 O 0.00696 -0.00341 0.01160 41 O 0.00147 0.04002 -0.03149 42 O 0.02164 0.00538 -0.02786 43 O -0.02965 -0.00697 -0.02047 44 O -0.00169 0.00254 1.35275 45 O 0.00071 0.00042 1.35048 46 O 0.00745 -0.00329 1.34248 47 Ru -0.00107 0.00069 1.72068 48 Ru 0.00316 -0.02461 -2.32272 49 Ru 0.00550 -0.02527 0.39994 50 Ru -0.00055 -0.09914 -0.37505 51 Ru -0.00042 -0.03542 -0.02162 52 Ru 0.00051 -0.00744 -0.00864 53 Ru 0.00226 0.01308 -0.01590 54 Ru 0.00530 0.03451 -0.03538 55 Ru 0.00006 -0.00126 1.69024 56 Ru -0.00775 0.01589 -2.32097 57 Ru 0.01027 0.03044 0.43694 58 Ru 0.00175 0.12675 -0.32616 59 Ru -0.00157 -0.01246 0.00945 60 Ru -0.00201 -0.01514 -0.00592 61 Ru -0.00353 -0.00274 -0.01921 62 Ru 0.00531 -0.05429 -0.05830 63 Ru -0.00106 0.00719 1.72796 64 Ru -0.00897 0.01433 -2.30332 65 Ru -0.01021 -0.01852 0.44195 66 Ru 0.01011 -0.00886 -0.36452 67 Ru 0.00093 -0.00494 -0.01358 68 Ru -0.00190 -0.00801 -0.01810 69 Ru -0.00680 0.00162 -0.02186 70 O -0.00343 0.03892 0.02017 71 O 0.00351 -0.00825 0.03607 72 O -0.01897 -0.03609 0.01235 73 O -0.01090 0.00616 0.00098 74 Ni 0.01037 -0.01125 -0.05256 75 H 0.00451 0.13524 -0.02890 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197054 0.000220 20.181627 ( 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 0.000238 0.014888 23.333536 ( 0.0000, 0.0000, 0.0000) 9 O 3.201937 0.005740 22.685519 ( 0.0000, 0.0000, 0.0000) 10 O 1.242576 1.560834 21.406309 ( 0.0000, 0.0000, 0.0000) 11 O 5.152006 1.559658 21.403719 ( 0.0000, 0.0000, 0.0000) 12 O 0.017818 0.080663 25.838259 ( 0.0000, 0.0000, 0.0000) 13 O 4.425284 1.541704 24.670790 ( 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 3.197219 3.112022 20.182001 ( 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 -0.002076 3.067515 23.365345 ( 0.0000, 0.0000, 0.0000) 23 O 3.204681 3.092441 22.739352 ( 0.0000, 0.0000, 0.0000) 24 O 1.242438 4.653509 21.414273 ( 0.0000, 0.0000, 0.0000) 25 O 5.149904 4.654325 21.415032 ( 0.0000, 0.0000, 0.0000) 26 O 0.010650 3.115089 25.716276 ( 0.0000, 0.0000, 0.0000) 27 O 4.436948 4.699836 24.676961 ( 0.0000, 0.0000, 0.0000) 28 O 1.979068 4.685795 24.633583 ( 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 3.194786 6.214239 20.179099 ( 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 0.001403 6.138599 23.357142 ( 0.0000, 0.0000, 0.0000) 38 O 3.207003 6.200015 22.741749 ( 0.0000, 0.0000, 0.0000) 39 O 1.256295 7.759278 21.415134 ( 0.0000, 0.0000, 0.0000) 40 O 5.137448 7.759389 21.414956 ( 0.0000, 0.0000, 0.0000) 41 O -0.047245 6.269399 25.947890 ( 0.0000, 0.0000, 0.0000) 42 O 4.438906 7.818611 24.606967 ( 0.0000, 0.0000, 0.0000) 43 O 1.978757 7.829730 24.577137 ( 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 -0.000611 -0.018430 21.432693 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197184 1.551124 21.459029 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203285 0.012268 24.920556 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009089 1.500940 24.681372 ( 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 -0.002107 3.108614 21.401584 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193551 4.663961 21.466960 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205430 3.154642 24.840175 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.011822 4.661701 24.621673 ( 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 -0.001748 6.218556 21.442173 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195735 7.772652 21.457290 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217902 6.295525 24.826614 ( 0.0000, 0.0000, 0.0000) 70 O 3.103722 6.237345 26.530874 ( 0.0000, 0.0000, 0.0000) 71 O 3.193560 3.079365 26.539531 ( 0.0000, 0.0000, 0.0000) 72 O 3.189073 -0.014313 26.608377 ( 0.0000, 0.0000, 0.0000) 73 O 1.985370 1.544237 24.663127 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.021048 7.833143 24.647903 ( 0.0000, 0.0000, 1.1000) 75 H 0.690938 6.238807 26.589314 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:52:07 -3.17 +inf -537.650447 3 1 -0.0001 iter: 2 08:53:13 -2.16 -1.98 -561.280189 4 1 -0.0000 iter: 3 08:54:18 -2.34 -1.41 -535.563957 3 1 -0.0001 iter: 4 08:55:23 -3.32 -2.56 -535.437174 3 1 -0.0001 iter: 5 08:56:27 -4.01 -2.84 -535.395256 3 1 -0.0001 iter: 6 08:57:33 -4.45 -3.16 -535.386315 3 1 -0.0001 iter: 7 08:58:37 -4.88 -3.20 -535.384085 3 1 -0.0001 iter: 8 08:59:42 -4.80 -3.40 -535.382629 2 1 -0.0002 iter: 9 09:00:47 -5.36 -3.56 -535.383203 2 1 -0.0001 iter: 10 09:01:52 -5.38 -3.25 -535.380633 2 1 -0.0001 iter: 11 09:02:57 -5.52 -3.79 -535.379945 2 1 -0.0002 iter: 12 09:04:02 -5.78 -3.87 -535.379879 2 1 -0.0001 iter: 13 09:05:07 -6.09 -3.96 -535.379420 2 1 -0.0001 iter: 14 09:06:11 -6.44 -3.75 -535.379981 2 1 -0.0000 iter: 15 09:07:16 -6.67 -3.89 -535.379819 2 1 -0.0000 iter: 16 09:08:20 -6.49 -4.01 -535.379587 2 1 +0.0000 Converged after 16 iterations. Dipole moment: (-60.465922, -54.477930, -0.261076) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000025) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 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, -0.000005) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000022) 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, -0.000000) 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, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, -0.000012) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000021) 52 Ru ( 0.000000, 0.000000, -0.000018) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000045) 55 Ru ( 0.000000, 0.000000, 0.000018) 56 Ru ( 0.000000, 0.000000, -0.000014) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, -0.000004) 59 Ru ( 0.000000, 0.000000, -0.000004) 60 Ru ( 0.000000, 0.000000, -0.000012) 61 Ru ( 0.000000, 0.000000, 0.000029) 62 Ru ( 0.000000, 0.000000, -0.000130) 63 Ru ( 0.000000, 0.000000, -0.000004) 64 Ru ( 0.000000, 0.000000, 0.000021) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000021) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 Ru ( 0.000000, 0.000000, 0.000005) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, 0.000020) 72 O ( 0.000000, 0.000000, 0.000002) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000057) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.962259 Potential: -563.703965 External: +0.000000 XC: -392.694068 Entropy (-ST): -0.452620 Local: +24.282497 -------------------------- Free energy: -535.605897 Extrapolated: -535.379587 Dipole-layer corrected work functions: 5.705050, 6.497131 eV Spin contamination: 0.000336 electrons Fermi level: -6.10109 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17312 0.26951 -6.17311 0.26950 0 344 -6.16357 0.25908 -6.16357 0.25908 0 345 -6.14077 0.22953 -6.14076 0.22953 0 346 -6.04216 0.07844 -6.04217 0.07844 1 343 -6.16944 0.26563 -6.16944 0.26563 1 344 -6.12196 0.20095 -6.12196 0.20096 1 345 -6.10859 0.17914 -6.10859 0.17914 1 346 -6.06439 0.10810 -6.06439 0.10810 Gap: 0.042 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00012 0.00465 -0.35917 1 O -0.00240 -0.00265 0.53532 2 O -0.45834 0.00646 -0.68118 3 O 0.45878 0.00700 -0.68056 4 O 0.00163 -0.00458 0.01590 5 O -0.00061 0.12737 0.52250 6 O -0.01736 0.01914 -0.02125 7 O 0.01657 0.01609 -0.01745 8 O 0.00119 -0.00909 -0.01052 9 O 0.00084 -0.00546 -0.02191 10 O -0.00848 -0.02077 0.03313 11 O 0.00879 -0.02516 0.03317 12 O -0.00361 -0.00433 -0.01721 13 O -0.00011 -0.00989 -0.01320 14 O -0.00075 0.00712 -0.30513 15 O -0.00186 -0.01737 0.52295 16 O -0.46190 -0.00604 -0.68729 17 O 0.46256 -0.00498 -0.68802 18 O 0.00601 -0.01597 -0.01119 19 O 0.00396 -0.00440 0.08426 20 O -0.00338 -0.00848 -0.03855 21 O 0.00202 -0.01038 -0.04246 22 O -0.00787 0.06637 0.02594 23 O -0.00586 -0.03031 0.00146 24 O 0.01964 -0.02279 0.00274 25 O -0.01287 -0.02284 0.00486 26 O 0.00131 -0.02820 -0.03908 27 O -0.00302 0.00513 0.01614 28 O -0.00681 0.00357 0.00351 29 O -0.00045 -0.02092 -0.36121 30 O 0.00644 0.01740 0.52909 31 O -0.45015 -0.00274 -0.69820 32 O 0.45331 -0.00642 -0.69818 33 O 0.00404 -0.02645 -0.00551 34 O -0.00447 -0.17236 0.45642 35 O -0.01650 -0.00735 -0.03537 36 O 0.01320 -0.00216 -0.04104 37 O 0.00335 0.03678 0.00353 38 O -0.00521 -0.01469 -0.01968 39 O -0.01407 -0.00178 0.00418 40 O 0.01077 -0.00361 0.00507 41 O 0.03088 0.13370 -0.07048 42 O -0.01275 -0.00534 -0.05387 43 O -0.00082 -0.02513 -0.04319 44 O -0.00155 0.00295 1.36584 45 O 0.00076 0.00042 1.36257 46 O 0.00708 -0.00357 1.35512 47 Ru -0.00108 0.00074 1.69171 48 Ru 0.00313 -0.02496 -2.31230 49 Ru 0.00526 -0.02358 0.41265 50 Ru -0.00053 -0.09606 -0.35728 51 Ru -0.00140 -0.00890 -0.01200 52 Ru -0.00072 -0.01097 -0.00834 53 Ru 0.00420 0.03608 0.01091 54 Ru 0.00102 0.01014 0.01468 55 Ru 0.00006 -0.00123 1.66165 56 Ru -0.00781 0.01661 -2.31044 57 Ru 0.01051 0.03125 0.46680 58 Ru 0.00141 0.12356 -0.30857 59 Ru -0.00182 0.00563 -0.00052 60 Ru 0.00157 -0.01462 -0.01081 61 Ru -0.00137 0.00637 0.01429 62 Ru 0.00981 -0.01930 -0.01385 63 Ru -0.00107 0.00708 1.69907 64 Ru -0.00906 0.01384 -2.29167 65 Ru -0.00999 -0.02312 0.45829 66 Ru 0.01022 -0.01022 -0.35230 67 Ru 0.00023 0.00669 -0.01631 68 Ru -0.00016 0.00387 -0.00139 69 Ru -0.00177 -0.01621 0.02379 70 O -0.00608 0.05389 0.01233 71 O 0.00345 -0.00023 0.04101 72 O -0.02163 -0.06450 0.00854 73 O -0.00658 -0.00131 -0.00893 74 Ni 0.00139 -0.03461 -0.06185 75 H 0.00215 0.17182 -0.04892 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197162 0.000082 20.182067 ( 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 0.000191 0.014538 23.333157 ( 0.0000, 0.0000, 0.0000) 9 O 3.201910 0.005397 22.684820 ( 0.0000, 0.0000, 0.0000) 10 O 1.242097 1.559719 21.407715 ( 0.0000, 0.0000, 0.0000) 11 O 5.152491 1.558398 21.405085 ( 0.0000, 0.0000, 0.0000) 12 O 0.018034 0.079654 25.836951 ( 0.0000, 0.0000, 0.0000) 13 O 4.425374 1.541432 24.670809 ( 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 3.197452 3.111386 20.181688 ( 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 -0.002394 3.070074 23.366305 ( 0.0000, 0.0000, 0.0000) 23 O 3.204427 3.091273 22.739418 ( 0.0000, 0.0000, 0.0000) 24 O 1.243070 4.652666 21.414520 ( 0.0000, 0.0000, 0.0000) 25 O 5.149511 4.653496 21.415399 ( 0.0000, 0.0000, 0.0000) 26 O 0.010678 3.114241 25.714625 ( 0.0000, 0.0000, 0.0000) 27 O 4.436803 4.699924 24.677761 ( 0.0000, 0.0000, 0.0000) 28 O 1.978825 4.685830 24.633751 ( 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 3.194937 6.213263 20.178853 ( 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 0.001525 6.139892 23.357118 ( 0.0000, 0.0000, 0.0000) 38 O 3.206801 6.199557 22.741090 ( 0.0000, 0.0000, 0.0000) 39 O 1.255863 7.758854 21.415271 ( 0.0000, 0.0000, 0.0000) 40 O 5.137791 7.758862 21.415091 ( 0.0000, 0.0000, 0.0000) 41 O -0.046656 6.273637 25.944618 ( 0.0000, 0.0000, 0.0000) 42 O 4.438544 7.818514 24.604764 ( 0.0000, 0.0000, 0.0000) 43 O 1.979078 7.829015 24.575348 ( 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 -0.000653 -0.019535 21.432310 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197191 1.550722 21.458967 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203399 0.012871 24.920563 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009176 1.501060 24.681180 ( 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 3.108183 21.401988 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193541 4.663373 21.466938 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205295 3.154760 24.840697 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012014 4.661210 24.620729 ( 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 -0.001701 6.218186 21.441616 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195698 7.772358 21.457092 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217840 6.295337 24.826868 ( 0.0000, 0.0000, 0.0000) 70 O 3.103373 6.239516 26.531161 ( 0.0000, 0.0000, 0.0000) 71 O 3.193693 3.079366 26.540852 ( 0.0000, 0.0000, 0.0000) 72 O 3.188376 -0.016863 26.608427 ( 0.0000, 0.0000, 0.0000) 73 O 1.985034 1.544193 24.663418 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.021388 7.832261 24.644490 ( 0.0000, 0.0000, 1.1000) 75 H 0.690586 6.246516 26.586662 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:11:14 -3.16 +inf -537.553986 3 1 +0.0003 iter: 2 09:12:19 -1.83 -1.88 -574.905147 33 1 +0.0004 iter: 3 09:13:25 -2.14 -1.35 -536.138822 4 1 +0.0001 iter: 4 09:14:30 -2.72 -2.22 -535.538396 3 1 +0.0002 iter: 5 09:15:35 -2.92 -2.57 -535.418696 3 1 +0.0002 iter: 6 09:16:40 -4.03 -2.80 -535.391030 3 1 +0.0002 iter: 7 09:17:45 -4.28 -3.26 -535.383779 3 1 +0.0003 iter: 8 09:18:50 -4.94 -3.43 -535.383087 2 1 +0.0002 iter: 9 09:19:56 -5.21 -3.72 -535.382522 2 1 -0.0000 iter: 10 09:21:01 -5.53 -3.70 -535.382715 2 1 -0.0001 iter: 11 09:22:07 -5.96 -3.74 -535.382204 2 1 -0.0001 iter: 12 09:23:13 -6.25 -3.88 -535.382224 2 1 -0.0001 iter: 13 09:24:18 -6.44 -3.85 -535.381945 2 1 -0.0001 iter: 14 09:25:24 -6.82 -3.97 -535.382071 2 1 -0.0001 iter: 15 09:26:30 -6.59 -3.91 -535.381667 2 1 -0.0001 iter: 16 09:27:36 -6.54 -4.12 -535.381674 2 1 -0.0001 Converged after 16 iterations. Dipole moment: (-60.520600, -54.119968, -0.260880) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000079) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000019) 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, 0.000001) 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, -0.000003) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000018) 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, 0.000000) 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, -0.000001) 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, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 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, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000015) 53 Ru ( 0.000000, 0.000000, -0.000011) 54 Ru ( 0.000000, 0.000000, 0.000046) 55 Ru ( 0.000000, 0.000000, 0.000013) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000003) 58 Ru ( 0.000000, 0.000000, -0.000005) 59 Ru ( 0.000000, 0.000000, -0.000005) 60 Ru ( 0.000000, 0.000000, -0.000010) 61 Ru ( 0.000000, 0.000000, 0.000019) 62 Ru ( 0.000000, 0.000000, -0.000117) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000014) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000025) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 Ru ( 0.000000, 0.000000, -0.000009) 70 O ( 0.000000, 0.000000, -0.000006) 71 O ( 0.000000, 0.000000, 0.000013) 72 O ( 0.000000, 0.000000, -0.000005) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, -0.000008) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.038293 Potential: -563.774938 External: +0.000000 XC: -392.700781 Entropy (-ST): -0.452949 Local: +24.282227 -------------------------- Free energy: -535.608148 Extrapolated: -535.381674 Dipole-layer corrected work functions: 5.705291, 6.496777 eV Spin contamination: 0.000215 electrons Fermi level: -6.10103 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17327 0.26973 -6.17327 0.26973 0 344 -6.16286 0.25832 -6.16285 0.25831 0 345 -6.14167 0.23090 -6.14168 0.23092 0 346 -6.04217 0.07851 -6.04217 0.07851 1 343 -6.16870 0.26489 -6.16870 0.26489 1 344 -6.12236 0.20168 -6.12237 0.20170 1 345 -6.10794 0.17817 -6.10795 0.17817 1 346 -6.06462 0.10853 -6.06463 0.10854 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.00476 -0.37309 1 O -0.00249 -0.00263 0.53193 2 O -0.46315 0.00656 -0.67433 3 O 0.46359 0.00708 -0.67376 4 O 0.00050 -0.00768 0.00894 5 O -0.00051 0.12506 0.51365 6 O -0.01609 0.01802 -0.02597 7 O 0.01530 0.01513 -0.02183 8 O 0.00315 0.00012 -0.01877 9 O 0.00174 -0.01452 -0.02879 10 O -0.00120 -0.02119 0.01876 11 O 0.00551 -0.02615 0.02169 12 O -0.01139 0.00860 -0.01919 13 O -0.00733 -0.01490 -0.01140 14 O -0.00077 0.00647 -0.31933 15 O -0.00199 -0.01749 0.51862 16 O -0.46654 -0.00596 -0.68063 17 O 0.46719 -0.00491 -0.68143 18 O 0.00510 -0.01925 -0.01807 19 O 0.00407 -0.00838 0.08918 20 O -0.00142 -0.00878 -0.04479 21 O 0.00014 -0.01074 -0.04822 22 O -0.00801 0.06112 0.00906 23 O -0.00479 -0.02587 -0.00179 24 O 0.01483 -0.02516 -0.00432 25 O -0.01306 -0.02720 -0.00386 26 O -0.00184 -0.03622 -0.03346 27 O -0.00409 0.00363 0.01272 28 O -0.00285 0.00338 0.00477 29 O -0.00053 -0.02210 -0.37487 30 O 0.00626 0.01742 0.52543 31 O -0.45486 -0.00287 -0.69150 32 O 0.45804 -0.00649 -0.69155 33 O 0.00440 -0.02507 -0.00938 34 O -0.00426 -0.17400 0.44857 35 O -0.01595 -0.00708 -0.03685 36 O 0.01267 -0.00205 -0.04226 37 O 0.00085 0.03314 -0.00644 38 O 0.00032 -0.01608 -0.03131 39 O -0.01107 -0.00398 0.00233 40 O 0.00847 -0.00426 0.00437 41 O 0.01432 0.13710 -0.06489 42 O 0.00291 -0.00099 -0.06274 43 O -0.01926 -0.02065 -0.05608 44 O -0.00154 0.00310 1.36682 45 O 0.00084 0.00024 1.36441 46 O 0.00723 -0.00295 1.35624 47 Ru -0.00112 0.00058 1.68900 48 Ru 0.00303 -0.02494 -2.31930 49 Ru 0.00537 -0.02402 0.40873 50 Ru -0.00054 -0.09381 -0.36636 51 Ru -0.00070 0.00656 -0.01127 52 Ru -0.00117 -0.00431 -0.00778 53 Ru 0.00083 0.00983 -0.00463 54 Ru -0.00277 -0.00382 -0.01293 55 Ru 0.00003 -0.00128 1.65894 56 Ru -0.00775 0.01612 -2.31827 57 Ru 0.01108 0.03024 0.45709 58 Ru 0.00137 0.12390 -0.31972 59 Ru -0.00092 0.00164 -0.00135 60 Ru 0.00350 -0.01708 -0.00997 61 Ru -0.00096 0.00238 0.02711 62 Ru 0.00006 0.02118 -0.00275 63 Ru -0.00111 0.00712 1.69654 64 Ru -0.00914 0.01414 -2.29909 65 Ru -0.00971 -0.02499 0.45144 66 Ru 0.01033 -0.00867 -0.36491 67 Ru -0.00033 -0.00950 -0.00836 68 Ru -0.00071 -0.01137 -0.00232 69 Ru 0.00124 -0.00409 0.00531 70 O -0.00255 0.06171 0.00356 71 O 0.00560 -0.00482 0.01186 72 O -0.02756 -0.07646 -0.00642 73 O 0.00474 -0.00691 -0.01322 74 Ni -0.00371 -0.01939 -0.04810 75 H 0.01520 0.18142 -0.03761 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197654 -0.000691 20.183936 ( 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 0.000035 0.013230 23.331131 ( 0.0000, 0.0000, 0.0000) 9 O 3.201809 0.003417 22.681147 ( 0.0000, 0.0000, 0.0000) 10 O 1.239990 1.554240 21.414042 ( 0.0000, 0.0000, 0.0000) 11 O 5.154770 1.552197 21.411315 ( 0.0000, 0.0000, 0.0000) 12 O 0.018793 0.075029 25.830522 ( 0.0000, 0.0000, 0.0000) 13 O 4.425535 1.539941 24.671000 ( 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 3.198552 3.108186 20.179929 ( 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 -0.003949 3.082413 23.370365 ( 0.0000, 0.0000, 0.0000) 23 O 3.203222 3.085728 22.739544 ( 0.0000, 0.0000, 0.0000) 24 O 1.245952 4.648495 21.415477 ( 0.0000, 0.0000, 0.0000) 25 O 5.147616 4.649332 21.416884 ( 0.0000, 0.0000, 0.0000) 26 O 0.010701 3.109845 25.706668 ( 0.0000, 0.0000, 0.0000) 27 O 4.436036 4.700291 24.681546 ( 0.0000, 0.0000, 0.0000) 28 O 1.977809 4.685979 24.634614 ( 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 3.195690 6.208559 20.177494 ( 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 0.002036 6.146037 23.356630 ( 0.0000, 0.0000, 0.0000) 38 O 3.206013 6.197280 22.737445 ( 0.0000, 0.0000, 0.0000) 39 O 1.253842 7.756682 21.415907 ( 0.0000, 0.0000, 0.0000) 40 O 5.139417 7.756241 21.415752 ( 0.0000, 0.0000, 0.0000) 41 O -0.044354 6.294457 25.928796 ( 0.0000, 0.0000, 0.0000) 42 O 4.437339 7.818215 24.593774 ( 0.0000, 0.0000, 0.0000) 43 O 1.980035 7.825748 24.566224 ( 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 -0.000832 -0.024494 21.430431 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197213 1.549001 21.458679 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203862 0.014929 24.919834 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009470 1.501429 24.679124 ( 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 -0.002291 3.105915 21.403909 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193545 4.660400 21.466882 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204670 3.155190 24.843375 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012606 4.660078 24.616455 ( 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 -0.001486 6.215773 21.439168 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195502 7.770396 21.456017 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217654 6.294758 24.827246 ( 0.0000, 0.0000, 0.0000) 70 O 3.101795 6.250349 26.532369 ( 0.0000, 0.0000, 0.0000) 71 O 3.194410 3.079189 26.546482 ( 0.0000, 0.0000, 0.0000) 72 O 3.184778 -0.029685 26.608300 ( 0.0000, 0.0000, 0.0000) 73 O 1.983817 1.543796 24.664746 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.022878 7.828508 24.628300 ( 0.0000, 0.0000, 1.1000) 75 H 0.689287 6.284469 26.574097 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:30:31 -2.26 +inf -535.551994 3 1 -0.0001 iter: 2 09:31:36 -2.76 -2.46 -537.936263 3 1 -0.0000 iter: 3 09:32:40 -3.07 -1.95 -535.404725 3 1 -0.0001 iter: 4 09:33:45 -3.84 -3.00 -535.395848 3 1 -0.0000 iter: 5 09:34:50 -4.29 -3.15 -535.392442 3 1 -0.0000 iter: 6 09:35:54 -4.62 -3.25 -535.390269 2 1 -0.0001 iter: 7 09:36:58 -4.82 -3.34 -535.393028 2 1 -0.0001 iter: 8 09:38:03 -5.22 -3.10 -535.388883 3 1 -0.0001 iter: 9 09:39:10 -5.11 -3.40 -535.387758 2 1 -0.0001 iter: 10 09:40:16 -5.16 -3.45 -535.387053 2 1 -0.0001 iter: 11 09:41:21 -5.16 -3.54 -535.386271 2 1 -0.0001 iter: 12 09:42:25 -4.99 -3.57 -535.385986 2 1 -0.0001 iter: 13 09:43:30 -5.59 -3.46 -535.386344 2 1 -0.0001 iter: 14 09:44:35 -5.39 -3.60 -535.385314 2 1 -0.0001 iter: 15 09:45:39 -5.24 -3.78 -535.385383 2 1 -0.0001 iter: 16 09:46:44 -5.63 -3.79 -535.385674 2 1 -0.0002 iter: 17 09:47:49 -5.83 -3.80 -535.385320 2 1 -0.0002 iter: 18 09:48:53 -6.05 -3.79 -535.385508 2 1 -0.0002 iter: 19 09:49:58 -6.19 -4.03 -535.385412 2 1 -0.0002 Converged after 19 iterations. Dipole moment: (-60.711960, -52.299866, -0.261693) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000128) 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, -0.000003) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000035) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 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, -0.000006) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000020) 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, -0.000000) 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, -0.000000) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, -0.000007) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, -0.000005) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, -0.000019) 53 Ru ( 0.000000, 0.000000, -0.000013) 54 Ru ( 0.000000, 0.000000, 0.000089) 55 Ru ( 0.000000, 0.000000, 0.000010) 56 Ru ( 0.000000, 0.000000, -0.000018) 57 Ru ( 0.000000, 0.000000, 0.000004) 58 Ru ( 0.000000, 0.000000, -0.000004) 59 Ru ( 0.000000, 0.000000, -0.000014) 60 Ru ( 0.000000, 0.000000, -0.000017) 61 Ru ( 0.000000, 0.000000, 0.000033) 62 Ru ( 0.000000, 0.000000, -0.000144) 63 Ru ( 0.000000, 0.000000, -0.000009) 64 Ru ( 0.000000, 0.000000, 0.000025) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000032) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, 0.000022) 72 O ( 0.000000, 0.000000, -0.000005) 73 O ( 0.000000, 0.000000, 0.000001) 74 Ni ( 0.000000, 0.000000, -0.000076) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.181488 Potential: -563.821358 External: +0.000000 XC: -392.808055 Entropy (-ST): -0.453332 Local: +24.289179 -------------------------- Free energy: -535.612078 Extrapolated: -535.385412 Dipole-layer corrected work functions: 5.705195, 6.499151 eV Spin contamination: 0.000333 electrons Fermi level: -6.10217 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17491 0.27025 -6.17491 0.27024 0 344 -6.16247 0.25653 -6.16247 0.25653 0 345 -6.14580 0.23509 -6.14582 0.23513 0 346 -6.04287 0.07799 -6.04287 0.07799 1 343 -6.16851 0.26343 -6.16851 0.26343 1 344 -6.12525 0.20446 -6.12527 0.20449 1 345 -6.10751 0.17555 -6.10751 0.17556 1 346 -6.06681 0.11007 -6.06682 0.11008 Gap: 0.039 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.00333 -0.36135 1 O -0.00245 -0.00253 0.52996 2 O -0.46027 0.00655 -0.67806 3 O 0.46070 0.00697 -0.67760 4 O -0.00418 -0.01837 -0.05530 5 O -0.00014 0.11058 0.49872 6 O -0.01551 0.01214 -0.02613 7 O 0.01491 0.01011 -0.01964 8 O 0.00878 0.01874 -0.02004 9 O 0.00305 -0.00968 0.03202 10 O 0.05249 0.02191 -0.05806 11 O -0.04613 0.02608 -0.04062 12 O -0.03247 -0.01286 -0.01009 13 O -0.02377 0.01317 0.01428 14 O -0.00060 0.00172 -0.31001 15 O -0.00267 -0.01738 0.52092 16 O -0.46367 -0.00545 -0.68517 17 O 0.46431 -0.00430 -0.68610 18 O -0.00132 -0.01318 0.01098 19 O 0.00584 -0.03191 0.13125 20 O 0.00105 -0.01113 -0.05148 21 O -0.00196 -0.01360 -0.05230 22 O 0.01569 -0.22504 -0.13785 23 O 0.00736 0.03713 0.04587 24 O -0.05687 0.02610 -0.00917 25 O 0.03238 0.02456 -0.01433 26 O -0.00809 0.05055 0.15887 27 O 0.03261 0.01316 0.00925 28 O 0.04596 -0.00101 0.02680 29 O -0.00007 -0.02558 -0.36036 30 O 0.00576 0.01684 0.52971 31 O -0.45187 -0.00324 -0.69518 32 O 0.45508 -0.00673 -0.69536 33 O 0.00129 0.03725 0.00978 34 O -0.00308 -0.19276 0.43782 35 O -0.01893 -0.00581 -0.03081 36 O 0.01591 -0.00111 -0.03397 37 O -0.00732 -0.08143 -0.09863 38 O 0.01755 -0.01643 0.02286 39 O 0.05887 -0.00616 -0.02479 40 O -0.04939 -0.00065 -0.01688 41 O -0.12958 -0.26757 0.00981 42 O -0.02764 0.01816 -0.02246 43 O 0.04466 0.07701 -0.05062 44 O -0.00095 0.00417 1.35147 45 O 0.00114 0.00044 1.35244 46 O 0.00727 -0.00117 1.34293 47 Ru -0.00117 0.00123 1.70487 48 Ru 0.00250 -0.02684 -2.32160 49 Ru 0.00534 -0.02548 0.41656 50 Ru -0.00052 -0.08443 -0.36509 51 Ru 0.00390 0.09086 -0.01356 52 Ru -0.00280 0.02195 -0.00787 53 Ru -0.02687 -0.10168 0.00366 54 Ru -0.01869 -0.07298 -0.10714 55 Ru 0.00002 -0.00160 1.67539 56 Ru -0.00769 0.01659 -2.32338 57 Ru 0.01279 0.02669 0.43984 58 Ru 0.00136 0.12574 -0.32543 59 Ru 0.00296 -0.01154 0.00256 60 Ru 0.01417 -0.05668 -0.00033 61 Ru -0.00623 -0.01122 0.10538 62 Ru -0.03951 0.21850 0.13393 63 Ru -0.00117 0.00614 1.71178 64 Ru -0.00945 0.01483 -2.30195 65 Ru -0.00882 -0.03443 0.43612 66 Ru 0.01105 -0.00513 -0.37959 67 Ru -0.00198 -0.09462 0.01573 68 Ru -0.00399 -0.07065 -0.01680 69 Ru 0.01809 0.02291 0.00194 70 O 0.01314 -0.02763 -0.04521 71 O 0.00182 -0.00619 -0.12427 72 O 0.01694 -0.02257 -0.06203 73 O 0.05766 0.00642 -0.00472 74 Ni -0.04389 0.10595 0.00316 75 H 0.03917 0.15358 -0.01191 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197531 -0.000671 20.183119 ( 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 0.000160 0.013826 23.331631 ( 0.0000, 0.0000, 0.0000) 9 O 3.201862 0.003869 22.682196 ( 0.0000, 0.0000, 0.0000) 10 O 1.240711 1.555486 21.412477 ( 0.0000, 0.0000, 0.0000) 11 O 5.153997 1.553626 21.409876 ( 0.0000, 0.0000, 0.0000) 12 O 0.018347 0.075459 25.831715 ( 0.0000, 0.0000, 0.0000) 13 O 4.425343 1.540503 24.670980 ( 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 3.198351 3.108728 20.180412 ( 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 -0.003507 3.078232 23.368506 ( 0.0000, 0.0000, 0.0000) 23 O 3.203485 3.087012 22.739830 ( 0.0000, 0.0000, 0.0000) 24 O 1.244931 4.649614 21.415288 ( 0.0000, 0.0000, 0.0000) 25 O 5.148299 4.650469 21.416570 ( 0.0000, 0.0000, 0.0000) 26 O 0.010677 3.111211 25.709228 ( 0.0000, 0.0000, 0.0000) 27 O 4.436468 4.700379 24.680967 ( 0.0000, 0.0000, 0.0000) 28 O 1.978434 4.685913 24.634709 ( 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 3.195567 6.209759 20.177848 ( 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 0.001909 6.143977 23.355842 ( 0.0000, 0.0000, 0.0000) 38 O 3.206255 6.197576 22.738444 ( 0.0000, 0.0000, 0.0000) 39 O 1.254614 7.757077 21.415709 ( 0.0000, 0.0000, 0.0000) 40 O 5.138798 7.756739 21.415600 ( 0.0000, 0.0000, 0.0000) 41 O -0.045748 6.287565 25.931868 ( 0.0000, 0.0000, 0.0000) 42 O 4.436961 7.818431 24.595909 ( 0.0000, 0.0000, 0.0000) 43 O 1.980696 7.827155 24.567779 ( 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 -0.000780 -0.022948 21.430313 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197192 1.549467 21.458612 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203606 0.014037 24.920021 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009309 1.501263 24.678579 ( 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 -0.002246 3.106254 21.403611 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193626 4.660370 21.466808 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204729 3.155065 24.843288 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012267 4.661220 24.618141 ( 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 -0.001537 6.215490 21.439472 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195493 7.770272 21.455971 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217777 6.294954 24.827171 ( 0.0000, 0.0000, 0.0000) 70 O 3.102204 6.247903 26.532026 ( 0.0000, 0.0000, 0.0000) 71 O 3.194264 3.079167 26.544917 ( 0.0000, 0.0000, 0.0000) 72 O 3.185653 -0.027214 26.608135 ( 0.0000, 0.0000, 0.0000) 73 O 1.984457 1.544105 24.664452 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.022220 7.829689 24.631202 ( 0.0000, 0.0000, 1.1000) 75 H 0.689794 6.278700 26.576340 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:52:53 -3.27 +inf -536.156099 3 1 -0.0001 iter: 2 09:53:59 -2.50 -2.18 -548.253151 3 1 -0.0001 iter: 3 09:55:04 -2.66 -1.52 -535.446813 3 1 -0.0001 iter: 4 09:56:09 -3.54 -2.81 -535.430818 3 1 -0.0002 iter: 5 09:57:14 -4.36 -2.86 -535.399709 2 1 -0.0002 iter: 6 09:58:19 -4.73 -3.23 -535.392696 3 1 -0.0002 iter: 7 09:59:24 -5.32 -3.19 -535.390095 2 1 -0.0002 iter: 8 10:00:28 -5.06 -3.39 -535.389247 2 1 -0.0002 iter: 9 10:01:34 -5.71 -3.62 -535.388338 2 1 -0.0002 iter: 10 10:02:39 -5.80 -3.50 -535.387829 2 1 -0.0002 iter: 11 10:03:44 -5.89 -3.89 -535.387488 2 1 -0.0001 iter: 12 10:04:49 -6.05 -3.95 -535.387555 2 1 +0.0000 iter: 13 10:05:54 -6.68 -3.93 -535.387215 2 1 +0.0001 iter: 14 10:06:58 -6.57 -3.85 -535.387553 2 1 +0.0000 iter: 15 10:08:03 -6.45 -3.92 -535.387527 2 1 +0.0001 iter: 16 10:09:09 -6.28 -4.02 -535.387327 2 1 +0.0001 Converged after 16 iterations. Dipole moment: (-60.586581, -52.666126, -0.262028) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000036) 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, 0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000028) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 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, -0.000004) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000011) 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, 0.000001) 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, -0.000004) 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, -0.000003) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, -0.000000) 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, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000013) 52 Ru ( 0.000000, 0.000000, -0.000012) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, 0.000069) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, 0.000003) 58 Ru ( 0.000000, 0.000000, -0.000005) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000011) 61 Ru ( 0.000000, 0.000000, 0.000020) 62 Ru ( 0.000000, 0.000000, -0.000101) 63 Ru ( 0.000000, 0.000000, -0.000005) 64 Ru ( 0.000000, 0.000000, -0.000006) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000021) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000014) 72 O ( 0.000000, 0.000000, 0.000004) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000028) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.825057 Potential: -563.501489 External: +0.000000 XC: -392.757861 Entropy (-ST): -0.452525 Local: +24.273228 -------------------------- Free energy: -535.613589 Extrapolated: -535.387327 Dipole-layer corrected work functions: 5.703351, 6.498321 eV Spin contamination: 0.000233 electrons Fermi level: -6.10084 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17295 0.26961 -6.17294 0.26960 0 344 -6.16235 0.25795 -6.16235 0.25795 0 345 -6.14332 0.23351 -6.14332 0.23350 0 346 -6.04161 0.07808 -6.04161 0.07808 1 343 -6.16848 0.26486 -6.16847 0.26486 1 344 -6.12287 0.20281 -6.12287 0.20281 1 345 -6.10705 0.17701 -6.10705 0.17701 1 346 -6.06503 0.10941 -6.06502 0.10941 Gap: 0.040 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 0.00353 -0.35788 1 O -0.00254 -0.00253 0.52970 2 O -0.45972 0.00649 -0.67659 3 O 0.46019 0.00694 -0.67605 4 O -0.00291 -0.01237 -0.03474 5 O -0.00135 0.11499 0.50592 6 O -0.01563 0.01469 -0.02618 7 O 0.01512 0.01233 -0.02141 8 O 0.00680 0.00306 -0.00516 9 O 0.00870 0.00047 0.02406 10 O 0.04472 0.02010 -0.05268 11 O -0.03930 0.02136 -0.03706 12 O -0.02361 -0.01937 -0.00344 13 O -0.01106 0.02307 0.00044 14 O -0.00071 0.00290 -0.30389 15 O -0.00253 -0.01768 0.52135 16 O -0.46327 -0.00564 -0.68337 17 O 0.46388 -0.00453 -0.68425 18 O -0.00232 0.00430 0.01258 19 O 0.00451 -0.02120 0.11302 20 O 0.00002 -0.01079 -0.04454 21 O -0.00094 -0.01298 -0.04688 22 O 0.01592 -0.22689 -0.08873 23 O 0.00625 0.03955 0.02983 24 O -0.04703 0.02918 -0.01064 25 O 0.02372 0.02721 -0.01821 26 O -0.00426 0.03289 0.08052 27 O 0.03220 0.00364 -0.01577 28 O 0.03490 -0.00107 0.00045 29 O -0.00050 -0.02345 -0.35759 30 O 0.00591 0.01814 0.52884 31 O -0.45131 -0.00315 -0.69344 32 O 0.45451 -0.00669 -0.69359 33 O 0.00086 0.03201 0.01522 34 O -0.00438 -0.18367 0.43825 35 O -0.01613 -0.00729 -0.03436 36 O 0.01319 -0.00236 -0.03905 37 O 0.00262 -0.06011 -0.06424 38 O 0.01140 -0.00281 0.02759 39 O 0.04411 0.00215 -0.00399 40 O -0.03694 0.00961 0.00026 41 O -0.06355 -0.17481 -0.00756 42 O -0.00699 0.01706 -0.01917 43 O 0.00807 0.05309 -0.01612 44 O -0.00124 0.00426 1.36403 45 O 0.00103 0.00027 1.36353 46 O 0.00743 -0.00190 1.35532 47 Ru -0.00113 0.00096 1.70571 48 Ru 0.00268 -0.02624 -2.31084 49 Ru 0.00622 -0.02297 0.41080 50 Ru -0.00108 -0.08016 -0.36832 51 Ru -0.00065 0.01575 0.00947 52 Ru -0.00044 -0.02242 0.02127 53 Ru -0.01372 -0.05894 -0.00333 54 Ru -0.00626 -0.02387 -0.01163 55 Ru 0.00006 -0.00145 1.67536 56 Ru -0.00779 0.01639 -2.31151 57 Ru 0.01343 0.02841 0.45068 58 Ru 0.00083 0.12339 -0.32224 59 Ru 0.00139 -0.00472 0.00201 60 Ru 0.00512 -0.02385 0.00573 61 Ru -0.00201 -0.01216 0.06830 62 Ru -0.00363 0.07561 -0.00988 63 Ru -0.00113 0.00655 1.71218 64 Ru -0.00936 0.01413 -2.29010 65 Ru -0.00815 -0.03661 0.44670 66 Ru 0.01011 -0.00693 -0.36843 67 Ru 0.00090 -0.00401 0.01402 68 Ru 0.00018 -0.02682 0.02065 69 Ru -0.01343 0.04753 -0.00009 70 O -0.00309 0.00156 -0.03553 71 O 0.00259 -0.01205 -0.08809 72 O 0.00607 -0.01889 -0.04247 73 O 0.04374 0.01498 -0.00953 74 Ni -0.01680 0.04605 0.00541 75 H 0.00986 0.06969 -0.01866 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196973 -0.000554 20.179924 ( 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 0.000612 0.014626 23.334068 ( 0.0000, 0.0000, 0.0000) 9 O 3.202319 0.005915 22.686973 ( 0.0000, 0.0000, 0.0000) 10 O 1.244490 1.561652 21.404445 ( 0.0000, 0.0000, 0.0000) 11 O 5.150151 1.560588 21.402528 ( 0.0000, 0.0000, 0.0000) 12 O 0.016581 0.076843 25.836820 ( 0.0000, 0.0000, 0.0000) 13 O 4.425012 1.543390 24.670998 ( 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 3.197236 3.112031 20.182983 ( 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 -0.001298 3.056201 23.361317 ( 0.0000, 0.0000, 0.0000) 23 O 3.204842 3.093865 22.740979 ( 0.0000, 0.0000, 0.0000) 24 O 1.240208 4.655061 21.414030 ( 0.0000, 0.0000, 0.0000) 25 O 5.151182 4.655898 21.414522 ( 0.0000, 0.0000, 0.0000) 26 O 0.010533 3.116953 25.719567 ( 0.0000, 0.0000, 0.0000) 27 O 4.438746 4.700243 24.676989 ( 0.0000, 0.0000, 0.0000) 28 O 1.980880 4.685717 24.634052 ( 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 3.194891 6.215705 20.179996 ( 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 0.001599 6.135079 23.353219 ( 0.0000, 0.0000, 0.0000) 38 O 3.207383 6.199501 22.743473 ( 0.0000, 0.0000, 0.0000) 39 O 1.258486 7.759204 21.415050 ( 0.0000, 0.0000, 0.0000) 40 O 5.135577 7.759554 21.415068 ( 0.0000, 0.0000, 0.0000) 41 O -0.050866 6.259452 25.946705 ( 0.0000, 0.0000, 0.0000) 42 O 4.437839 7.819652 24.605873 ( 0.0000, 0.0000, 0.0000) 43 O 1.980129 7.832985 24.576166 ( 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 -0.000654 -0.018660 21.431778 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197188 1.549952 21.459700 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202708 0.010428 24.919977 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008909 1.501721 24.679391 ( 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 -0.002081 3.108059 21.402053 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193735 4.661852 21.467056 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205232 3.154117 24.841983 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.011795 4.663064 24.620540 ( 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 -0.001676 6.217782 21.441880 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195667 7.771192 21.457442 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217253 6.297204 24.826053 ( 0.0000, 0.0000, 0.0000) 70 O 3.103456 6.237448 26.530118 ( 0.0000, 0.0000, 0.0000) 71 O 3.193640 3.078772 26.537251 ( 0.0000, 0.0000, 0.0000) 72 O 3.189496 -0.015432 26.607310 ( 0.0000, 0.0000, 0.0000) 73 O 1.987164 1.545562 24.663161 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.020276 7.834966 24.646162 ( 0.0000, 0.0000, 1.1000) 75 H 0.691365 6.246308 26.587209 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:12:04 -2.14 +inf -536.923984 3 1 +0.0002 iter: 2 10:13:10 -1.97 -1.98 -559.222528 4 1 +0.0001 iter: 3 10:14:16 -2.26 -1.45 -535.823135 4 1 +0.0001 iter: 4 10:15:21 -2.85 -2.33 -535.473851 2 1 +0.0001 iter: 5 10:16:26 -3.16 -2.64 -535.392227 3 1 +0.0001 iter: 6 10:17:30 -4.23 -2.94 -535.397451 3 1 +0.0001 iter: 7 10:18:35 -4.26 -2.97 -535.382564 3 1 +0.0002 iter: 8 10:19:40 -4.87 -3.15 -535.381148 2 1 +0.0001 iter: 9 10:20:46 -4.87 -3.31 -535.379350 2 1 +0.0001 iter: 10 10:21:51 -4.79 -3.29 -535.379027 2 1 +0.0001 iter: 11 10:22:57 -5.07 -3.37 -535.377598 2 1 +0.0001 iter: 12 10:24:03 -5.10 -3.46 -535.378103 2 1 +0.0001 iter: 13 10:25:09 -4.84 -3.43 -535.376867 2 1 +0.0001 iter: 14 10:26:14 -4.97 -3.60 -535.377793 2 1 +0.0001 iter: 15 10:27:19 -5.01 -3.50 -535.376474 2 1 +0.0001 iter: 16 10:28:24 -5.45 -3.72 -535.376877 2 1 +0.0001 iter: 17 10:29:29 -5.64 -3.69 -535.376547 2 1 +0.0001 iter: 18 10:30:33 -5.78 -3.79 -535.376731 2 1 -0.0000 iter: 19 10:31:39 -6.03 -3.78 -535.376465 2 1 -0.0000 iter: 20 10:32:44 -6.36 -3.81 -535.376664 2 1 -0.0000 iter: 21 10:33:49 -6.58 -3.83 -535.376514 2 1 -0.0000 iter: 22 10:34:53 -6.61 -3.89 -535.376582 2 1 +0.0000 iter: 23 10:35:58 -6.44 -3.90 -535.376374 2 1 +0.0000 iter: 24 10:37:03 -6.64 -3.93 -535.376483 2 1 +0.0000 iter: 25 10:38:09 -6.51 -3.98 -535.376274 2 1 +0.0000 iter: 26 10:39:14 -6.14 -3.95 -535.376262 2 1 +0.0000 iter: 27 10:40:19 -6.11 -4.02 -535.376122 2 1 +0.0000 Converged after 27 iterations. Dipole moment: (-60.222874, -54.005580, -0.258127) |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, 0.000009) 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, -0.000002) 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, -0.000009) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 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, 0.000003) 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, -0.000008) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000018) 55 Ru ( 0.000000, 0.000000, 0.000008) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000005) 59 Ru ( 0.000000, 0.000000, 0.000008) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, -0.000061) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, 0.000005) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000013) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 Ru ( 0.000000, 0.000000, -0.000008) 70 O ( 0.000000, 0.000000, -0.000006) 71 O ( 0.000000, 0.000000, 0.000005) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000030) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.445475 Potential: -563.196700 External: +0.000000 XC: -392.679747 Entropy (-ST): -0.452535 Local: +24.281117 -------------------------- Free energy: -535.602390 Extrapolated: -535.376122 Dipole-layer corrected work functions: 5.707140, 6.490274 eV Spin contamination: 0.000146 electrons Fermi level: -6.09871 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17195 0.27076 -6.17195 0.27076 0 344 -6.15925 0.25682 -6.15925 0.25682 0 345 -6.14071 0.23282 -6.14070 0.23282 0 346 -6.03923 0.07778 -6.03923 0.07778 1 343 -6.16468 0.26303 -6.16467 0.26302 1 344 -6.12121 0.20355 -6.12122 0.20356 1 345 -6.10523 0.17752 -6.10523 0.17752 1 346 -6.06206 0.10818 -6.06206 0.10818 Gap: 0.041 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00016 0.00618 -0.36261 1 O -0.00247 -0.00346 0.53898 2 O -0.45956 0.00666 -0.68023 3 O 0.46004 0.00721 -0.67965 4 O 0.00008 -0.00870 0.05608 5 O -0.00075 0.13297 0.51174 6 O -0.01568 0.02015 -0.02484 7 O 0.01462 0.01703 -0.02096 8 O 0.00106 0.03816 -0.08355 9 O -0.00796 -0.02565 -0.05270 10 O -0.04319 -0.05856 0.04417 11 O 0.04310 -0.06556 0.03573 12 O -0.01069 0.11367 -0.02023 13 O -0.00098 -0.06618 -0.00032 14 O -0.00073 0.00936 -0.31009 15 O -0.00189 -0.01552 0.52312 16 O -0.46276 -0.00640 -0.68570 17 O 0.46336 -0.00540 -0.68646 18 O 0.00747 -0.04186 -0.03936 19 O 0.00298 -0.00045 0.08074 20 O -0.00284 -0.00778 -0.04152 21 O 0.00110 -0.00955 -0.04537 22 O -0.01576 0.29456 0.12355 23 O -0.01299 -0.07075 -0.04923 24 O 0.08638 -0.08025 -0.00932 25 O -0.04699 -0.08055 0.00615 26 O 0.01107 -0.05254 -0.15399 27 O -0.07703 0.00689 0.04219 28 O -0.06135 0.00729 0.01592 29 O -0.00046 -0.02123 -0.36900 30 O 0.00628 0.01782 0.52804 31 O -0.45137 -0.00272 -0.69764 32 O 0.45462 -0.00643 -0.69769 33 O 0.00504 -0.08148 -0.02187 34 O -0.00448 -0.16717 0.44673 35 O -0.01553 -0.00845 -0.03959 36 O 0.01200 -0.00337 -0.04490 37 O 0.00042 0.11309 0.08702 38 O -0.01097 -0.02659 -0.07553 39 O -0.07386 -0.01290 -0.00396 40 O 0.06156 -0.02113 -0.00206 41 O 0.13128 0.37948 0.00445 42 O 0.01265 -0.03428 -0.07682 43 O -0.08891 -0.11549 -0.06368 44 O -0.00190 0.00191 1.33810 45 O 0.00064 0.00099 1.33549 46 O 0.00721 -0.00409 1.32697 47 Ru -0.00109 0.00083 1.71303 48 Ru 0.00330 -0.02485 -2.33283 49 Ru 0.00456 -0.02474 0.38928 50 Ru 0.00036 -0.09630 -0.37337 51 Ru 0.00219 0.00353 0.01477 52 Ru 0.00164 0.01754 -0.00802 53 Ru 0.04770 0.13367 -0.03653 54 Ru 0.01395 -0.01065 0.09745 55 Ru 0.00005 -0.00121 1.68094 56 Ru -0.00761 0.01591 -2.32826 57 Ru 0.01072 0.02817 0.45742 58 Ru 0.00190 0.12262 -0.32657 59 Ru -0.00573 0.00032 -0.04156 60 Ru -0.00876 0.04877 0.00259 61 Ru 0.04530 0.04803 -0.16228 62 Ru 0.04313 -0.19577 -0.05539 63 Ru -0.00107 0.00724 1.72033 64 Ru -0.00892 0.01436 -2.31192 65 Ru -0.00962 -0.01545 0.44919 66 Ru 0.01049 -0.01065 -0.37009 67 Ru -0.00648 0.06478 -0.05061 68 Ru 0.00840 0.05229 0.00613 69 Ru 0.04074 -0.06608 -0.02174 70 O -0.00599 0.06910 0.03867 71 O 0.00278 0.00701 0.21921 72 O -0.02954 -0.07853 0.04161 73 O -0.07726 -0.04874 0.00017 74 Ni -0.00887 -0.10005 -0.04181 75 H -0.06998 0.12300 -0.10665 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197391 -0.000911 20.182146 ( 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 0.000357 0.013978 23.331909 ( 0.0000, 0.0000, 0.0000) 9 O 3.202053 0.004213 22.683428 ( 0.0000, 0.0000, 0.0000) 10 O 1.241973 1.556790 21.410326 ( 0.0000, 0.0000, 0.0000) 11 O 5.152768 1.555097 21.408058 ( 0.0000, 0.0000, 0.0000) 12 O 0.017603 0.075132 25.832255 ( 0.0000, 0.0000, 0.0000) 13 O 4.425190 1.541337 24.671083 ( 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 3.198139 3.109289 20.181098 ( 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 -0.002862 3.071132 23.366239 ( 0.0000, 0.0000, 0.0000) 23 O 3.203784 3.088683 22.740401 ( 0.0000, 0.0000, 0.0000) 24 O 1.243567 4.650912 21.414892 ( 0.0000, 0.0000, 0.0000) 25 O 5.149102 4.651755 21.415973 ( 0.0000, 0.0000, 0.0000) 26 O 0.010638 3.112760 25.711844 ( 0.0000, 0.0000, 0.0000) 27 O 4.437207 4.700462 24.680217 ( 0.0000, 0.0000, 0.0000) 28 O 1.979249 4.685881 24.634703 ( 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 3.195470 6.211160 20.178497 ( 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 0.001912 6.141555 23.354488 ( 0.0000, 0.0000, 0.0000) 38 O 3.206581 6.197764 22.739735 ( 0.0000, 0.0000, 0.0000) 39 O 1.255856 7.757433 21.415517 ( 0.0000, 0.0000, 0.0000) 40 O 5.137748 7.757298 21.415499 ( 0.0000, 0.0000, 0.0000) 41 O -0.047411 6.280321 25.934570 ( 0.0000, 0.0000, 0.0000) 42 O 4.437039 7.818875 24.597291 ( 0.0000, 0.0000, 0.0000) 43 O 1.980465 7.828870 24.568967 ( 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 -0.000761 -0.022198 21.430616 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197202 1.549206 21.459119 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203411 0.013083 24.919716 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009226 1.501369 24.678705 ( 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 -0.002222 3.106442 21.403271 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193668 4.660335 21.466971 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204951 3.154847 24.843184 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012335 4.661468 24.617921 ( 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 -0.001563 6.216099 21.439835 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195554 7.770230 21.456474 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217583 6.295823 24.826701 ( 0.0000, 0.0000, 0.0000) 70 O 3.102329 6.246101 26.531391 ( 0.0000, 0.0000, 0.0000) 71 O 3.194179 3.078921 26.543168 ( 0.0000, 0.0000, 0.0000) 72 O 3.186457 -0.025450 26.607621 ( 0.0000, 0.0000, 0.0000) 73 O 1.985302 1.544576 24.664209 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.021603 7.831090 24.633701 ( 0.0000, 0.0000, 1.1000) 75 H 0.689930 6.274460 26.577538 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:43:13 -2.24 +inf -541.221433 3 1 -0.0001 iter: 2 10:44:19 -1.67 -1.76 -592.061788 4 1 -0.0000 iter: 3 10:45:24 -1.93 -1.31 -535.563161 4 1 -0.0000 iter: 4 10:46:29 -2.89 -2.58 -535.424976 3 1 -0.0000 iter: 5 10:47:33 -3.36 -2.88 -535.408878 2 1 -0.0000 iter: 6 10:48:38 -4.08 -3.02 -535.430431 2 1 -0.0000 iter: 7 10:49:43 -4.15 -2.75 -535.395798 3 1 -0.0000 iter: 8 10:50:47 -4.58 -3.23 -535.393108 2 1 +0.0000 iter: 9 10:51:52 -4.67 -3.30 -535.391784 3 1 +0.0000 iter: 10 10:52:57 -5.26 -3.33 -535.393102 3 1 +0.0000 iter: 11 10:54:03 -5.21 -3.16 -535.391250 2 1 +0.0000 iter: 12 10:55:08 -5.29 -3.35 -535.390393 2 1 +0.0000 iter: 13 10:56:13 -5.29 -3.43 -535.389776 2 1 +0.0000 iter: 14 10:57:18 -5.03 -3.49 -535.392129 3 1 +0.0000 iter: 15 10:58:23 -5.45 -3.18 -535.388771 2 1 +0.0000 iter: 16 10:59:29 -5.37 -3.68 -535.388001 3 1 +0.0000 iter: 17 11:00:35 -5.42 -3.71 -535.387820 2 1 -0.0000 iter: 18 11:01:40 -5.77 -3.73 -535.387889 2 1 -0.0000 iter: 19 11:02:45 -5.89 -3.82 -535.387358 2 1 -0.0000 iter: 20 11:03:47 -6.06 -3.85 -535.387453 2 1 -0.0000 iter: 21 11:04:50 -6.35 -4.05 -535.387437 2 1 -0.0000 Converged after 21 iterations. Dipole moment: (-60.478939, -52.802823, -0.261611) |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, -0.000000) 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, 0.000006) 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, -0.000002) 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, -0.000007) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 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, 0.000000) 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, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000012) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000006) 62 Ru ( 0.000000, 0.000000, -0.000046) 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, 0.000008) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000004) 72 O ( 0.000000, 0.000000, 0.000000) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000004) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.934967 Potential: -563.617923 External: +0.000000 XC: -392.760459 Entropy (-ST): -0.452867 Local: +24.282411 -------------------------- Free energy: -535.613871 Extrapolated: -535.387437 Dipole-layer corrected work functions: 5.703775, 6.497480 eV Spin contamination: 0.000070 electrons Fermi level: -6.10063 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17320 0.27007 -6.17320 0.27007 0 344 -6.16146 0.25715 -6.16145 0.25715 0 345 -6.14339 0.23390 -6.14340 0.23390 0 346 -6.04155 0.07826 -6.04156 0.07826 1 343 -6.16734 0.26385 -6.16734 0.26385 1 344 -6.12290 0.20318 -6.12290 0.20319 1 345 -6.10677 0.17688 -6.10677 0.17688 1 346 -6.06462 0.10912 -6.06462 0.10912 Gap: 0.040 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.00492 -0.35928 1 O -0.00247 -0.00291 0.53161 2 O -0.46409 0.00666 -0.67362 3 O 0.46457 0.00712 -0.67310 4 O -0.00198 -0.01378 -0.00197 5 O -0.00059 0.11798 0.50151 6 O -0.01862 0.01452 -0.02552 7 O 0.01793 0.01214 -0.02002 8 O 0.00590 0.02387 -0.03786 9 O -0.00063 -0.01516 -0.00317 10 O 0.00439 -0.00235 -0.00915 11 O -0.00163 -0.00425 -0.00314 12 O -0.02271 0.01094 -0.02230 13 O -0.00715 -0.00910 0.00764 14 O -0.00064 0.00395 -0.30734 15 O -0.00241 -0.01696 0.52084 16 O -0.46744 -0.00579 -0.68025 17 O 0.46808 -0.00472 -0.68111 18 O 0.00060 -0.01821 0.00181 19 O 0.00454 -0.01977 0.11102 20 O -0.00348 -0.01007 -0.04698 21 O 0.00235 -0.01230 -0.04889 22 O -0.00545 -0.01267 -0.02717 23 O 0.00129 -0.00324 0.00672 24 O -0.00760 -0.01163 -0.00699 25 O 0.00395 -0.01491 -0.00620 26 O -0.00600 0.01183 0.03027 27 O -0.00168 0.00851 0.01932 28 O 0.00317 0.00385 0.01438 29 O -0.00031 -0.02379 -0.36069 30 O 0.00590 0.01726 0.52807 31 O -0.45567 -0.00314 -0.69095 32 O 0.45891 -0.00668 -0.69108 33 O 0.00195 -0.00357 0.00663 34 O -0.00370 -0.18354 0.43635 35 O -0.02085 -0.00708 -0.03341 36 O 0.01775 -0.00230 -0.03740 37 O -0.00483 -0.02278 -0.02877 38 O 0.00685 -0.01944 -0.01527 39 O 0.00496 -0.00736 -0.01456 40 O -0.00409 -0.00529 -0.01024 41 O -0.03986 -0.02978 0.00447 42 O 0.00236 0.00548 -0.04585 43 O -0.02253 0.01127 -0.04978 44 O -0.00129 0.00354 1.35386 45 O 0.00098 0.00075 1.35297 46 O 0.00743 -0.00248 1.34390 47 Ru -0.00113 0.00098 1.71540 48 Ru 0.00278 -0.02630 -2.31716 49 Ru 0.00504 -0.02578 0.41399 50 Ru -0.00022 -0.08742 -0.36544 51 Ru 0.00302 0.04357 -0.00247 52 Ru -0.00092 0.01644 -0.00476 53 Ru -0.00553 -0.01585 -0.01240 54 Ru -0.00967 -0.03985 -0.03118 55 Ru 0.00003 -0.00141 1.68468 56 Ru -0.00771 0.01645 -2.31677 57 Ru 0.01216 0.02699 0.44646 58 Ru 0.00138 0.12385 -0.32232 59 Ru 0.00097 -0.01195 -0.01016 60 Ru 0.00648 -0.01540 0.00895 61 Ru 0.01089 0.00350 0.02251 62 Ru -0.01080 0.07123 0.08834 63 Ru -0.00116 0.00657 1.72197 64 Ru -0.00930 0.01487 -2.29632 65 Ru -0.00899 -0.02538 0.44330 66 Ru 0.01066 -0.00764 -0.37257 67 Ru -0.00241 -0.04025 0.00257 68 Ru 0.00075 -0.02420 -0.00522 69 Ru 0.02909 -0.01297 -0.00632 70 O 0.00624 0.02616 -0.01289 71 O 0.00352 -0.00546 -0.01010 72 O -0.00571 -0.05325 -0.02177 73 O 0.00230 -0.01008 -0.00411 74 Ni -0.03418 0.03844 -0.00801 75 H -0.00277 0.12165 -0.04587 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197480 -0.001282 20.182480 ( 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 0.000410 0.013909 23.331208 ( 0.0000, 0.0000, 0.0000) 9 O 3.202051 0.003693 22.682785 ( 0.0000, 0.0000, 0.0000) 10 O 1.241598 1.555651 21.411559 ( 0.0000, 0.0000, 0.0000) 11 O 5.153172 1.553789 21.409359 ( 0.0000, 0.0000, 0.0000) 12 O 0.017468 0.073573 25.830372 ( 0.0000, 0.0000, 0.0000) 13 O 4.425234 1.541159 24.671266 ( 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 3.198383 3.108449 20.180943 ( 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 -0.003224 3.072775 23.366696 ( 0.0000, 0.0000, 0.0000) 23 O 3.203545 3.087542 22.740601 ( 0.0000, 0.0000, 0.0000) 24 O 1.243934 4.650052 21.415058 ( 0.0000, 0.0000, 0.0000) 25 O 5.148862 4.650870 21.416253 ( 0.0000, 0.0000, 0.0000) 26 O 0.010573 3.112205 25.710482 ( 0.0000, 0.0000, 0.0000) 27 O 4.437181 4.700664 24.681287 ( 0.0000, 0.0000, 0.0000) 28 O 1.979160 4.685948 24.635045 ( 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 3.195658 6.210235 20.178431 ( 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 0.002010 6.142238 23.353795 ( 0.0000, 0.0000, 0.0000) 38 O 3.206476 6.197030 22.739018 ( 0.0000, 0.0000, 0.0000) 39 O 1.255606 7.756857 21.415534 ( 0.0000, 0.0000, 0.0000) 40 O 5.137945 7.756659 21.415568 ( 0.0000, 0.0000, 0.0000) 41 O -0.047582 6.283459 25.931063 ( 0.0000, 0.0000, 0.0000) 42 O 4.436712 7.818978 24.594381 ( 0.0000, 0.0000, 0.0000) 43 O 1.980549 7.828593 24.566517 ( 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 -0.000775 -0.023143 21.430098 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197210 1.548827 21.459114 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203434 0.013416 24.919365 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009208 1.501342 24.677923 ( 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 -0.002243 3.105698 21.403642 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193721 4.659399 21.467151 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204945 3.154929 24.843926 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012445 4.661534 24.617673 ( 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 -0.001526 6.215199 21.439263 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195524 7.769542 21.456198 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217803 6.295613 24.826636 ( 0.0000, 0.0000, 0.0000) 70 O 3.101989 6.248766 26.531544 ( 0.0000, 0.0000, 0.0000) 71 O 3.194369 3.078767 26.544380 ( 0.0000, 0.0000, 0.0000) 72 O 3.185692 -0.028837 26.607407 ( 0.0000, 0.0000, 0.0000) 73 O 1.985052 1.544563 24.664558 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.021524 7.830792 24.629803 ( 0.0000, 0.0000, 1.1000) 75 H 0.689426 6.284552 26.573913 ( 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 11:07:44 -3.46 +inf -535.552996 3 1 -0.0000 iter: 2 11:08:49 -3.09 -2.51 -538.364530 3 1 +0.0000 iter: 3 11:09:53 -3.26 -1.81 -535.396611 3 1 -0.0000 iter: 4 11:10:58 -4.04 -3.26 -535.393860 3 1 -0.0000 iter: 5 11:12:03 -4.67 -3.46 -535.391933 2 1 -0.0000 iter: 6 11:13:08 -4.95 -3.63 -535.390465 2 1 -0.0000 iter: 7 11:14:14 -5.48 -3.83 -535.389918 2 1 -0.0000 iter: 8 11:15:19 -5.83 -3.86 -535.390415 2 1 -0.0000 iter: 9 11:16:24 -5.97 -3.79 -535.389473 2 1 -0.0000 iter: 10 11:17:28 -5.98 -4.00 -535.389443 2 1 -0.0000 iter: 11 11:18:33 -6.16 -4.04 -535.389260 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-60.441522, -52.326379, -0.260294) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000021) 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, 0.000006) 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, -0.000006) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 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, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000014) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, -0.000038) 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, 0.000008) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000005) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000007) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.843126 Potential: -563.529653 External: +0.000000 XC: -392.768294 Entropy (-ST): -0.452361 Local: +24.291741 -------------------------- Free energy: -535.615440 Extrapolated: -535.389260 Dipole-layer corrected work functions: 5.706499, 6.496208 eV Spin contamination: 0.000070 electrons Fermi level: -6.10135 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17435 0.27051 -6.17435 0.27051 0 344 -6.16176 0.25666 -6.16176 0.25666 0 345 -6.14527 0.23549 -6.14527 0.23549 0 346 -6.04220 0.07817 -6.04220 0.07817 1 343 -6.16766 0.26340 -6.16766 0.26340 1 344 -6.12398 0.20375 -6.12399 0.20376 1 345 -6.10726 0.17650 -6.10726 0.17650 1 346 -6.06556 0.10943 -6.06556 0.10943 Gap: 0.040 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.00333 -0.36166 1 O -0.00236 -0.00303 0.53791 2 O -0.45954 0.00671 -0.67982 3 O 0.46002 0.00718 -0.67933 4 O 0.00037 -0.01260 0.00611 5 O -0.00137 0.11220 0.51235 6 O -0.01824 0.01571 -0.02615 7 O 0.01764 0.01336 -0.02112 8 O 0.00739 -0.05783 -0.02033 9 O 0.00240 -0.01124 -0.02060 10 O 0.00897 -0.02560 -0.00400 11 O -0.00393 -0.03342 0.00527 12 O -0.01850 0.01348 -0.03331 13 O -0.01240 -0.02418 0.01039 14 O -0.00083 0.00242 -0.30728 15 O -0.00243 -0.01739 0.52427 16 O -0.46313 -0.00580 -0.68626 17 O 0.46373 -0.00472 -0.68715 18 O 0.00462 -0.02323 -0.01384 19 O 0.00393 -0.02490 0.10923 20 O -0.00318 -0.01043 -0.04321 21 O 0.00217 -0.01250 -0.04530 22 O -0.00469 0.03582 0.00452 23 O -0.00249 -0.01653 0.00891 24 O 0.00951 -0.02528 -0.00858 25 O -0.00972 -0.03116 -0.00914 26 O -0.00087 -0.02662 -0.02994 27 O -0.00706 0.00939 0.01167 28 O -0.00400 0.00552 0.00727 29 O -0.00048 -0.02373 -0.36320 30 O 0.00603 0.01886 0.53170 31 O -0.45110 -0.00314 -0.69663 32 O 0.45436 -0.00673 -0.69681 33 O 0.00579 -0.02112 -0.00426 34 O -0.00443 -0.18484 0.44597 35 O -0.01896 -0.00801 -0.03536 36 O 0.01597 -0.00316 -0.03988 37 O 0.00590 0.06077 -0.00920 38 O 0.00283 -0.02704 -0.02711 39 O -0.00460 -0.01059 -0.00687 40 O 0.00516 -0.00731 -0.00306 41 O 0.06374 0.32704 -0.08822 42 O -0.01331 -0.00720 -0.08834 43 O -0.02916 -0.02580 -0.07714 44 O -0.00142 0.00391 1.34914 45 O 0.00094 0.00081 1.34773 46 O 0.00723 -0.00239 1.33933 47 Ru -0.00116 0.00068 1.69839 48 Ru 0.00261 -0.02637 -2.32711 49 Ru 0.00603 -0.02341 0.40459 50 Ru -0.00078 -0.08145 -0.36677 51 Ru 0.00119 0.05100 0.00622 52 Ru -0.00082 -0.00280 0.00932 53 Ru -0.00221 -0.02174 -0.01063 54 Ru -0.00107 -0.02711 0.03746 55 Ru 0.00003 -0.00132 1.66773 56 Ru -0.00775 0.01596 -2.32829 57 Ru 0.01384 0.02616 0.45407 58 Ru 0.00085 0.11803 -0.32144 59 Ru 0.00089 0.01209 -0.02274 60 Ru -0.00148 0.01217 -0.00621 61 Ru 0.00611 0.00612 0.00141 62 Ru 0.00902 0.01091 -0.01440 63 Ru -0.00114 0.00670 1.70498 64 Ru -0.00934 0.01498 -2.30567 65 Ru -0.00777 -0.03411 0.44957 66 Ru 0.01008 -0.00907 -0.37173 67 Ru -0.00150 0.02216 -0.00468 68 Ru 0.00241 0.00445 0.02226 69 Ru -0.00949 0.01793 -0.00492 70 O -0.01611 0.08142 -0.01373 71 O 0.00578 -0.01118 0.01851 72 O -0.01112 -0.11114 -0.02144 73 O 0.00127 -0.01647 0.00360 74 Ni -0.01859 0.00966 0.00797 75 H 0.01350 0.16049 -0.05150 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197511 -0.001548 20.182727 ( 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 0.000539 0.012508 23.330838 ( 0.0000, 0.0000, 0.0000) 9 O 3.202099 0.003513 22.682350 ( 0.0000, 0.0000, 0.0000) 10 O 1.241720 1.555033 21.411792 ( 0.0000, 0.0000, 0.0000) 11 O 5.153124 1.553002 21.409767 ( 0.0000, 0.0000, 0.0000) 12 O 0.017154 0.073511 25.829529 ( 0.0000, 0.0000, 0.0000) 13 O 4.425063 1.540701 24.671410 ( 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 3.198519 3.107927 20.180714 ( 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 -0.003342 3.073579 23.367021 ( 0.0000, 0.0000, 0.0000) 23 O 3.203456 3.087030 22.740898 ( 0.0000, 0.0000, 0.0000) 24 O 1.244229 4.649467 21.414975 ( 0.0000, 0.0000, 0.0000) 25 O 5.148621 4.650189 21.416181 ( 0.0000, 0.0000, 0.0000) 26 O 0.010585 3.111625 25.709759 ( 0.0000, 0.0000, 0.0000) 27 O 4.437099 4.700899 24.681651 ( 0.0000, 0.0000, 0.0000) 28 O 1.979040 4.686086 24.635199 ( 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 3.195793 6.209684 20.178380 ( 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 0.002176 6.143660 23.353641 ( 0.0000, 0.0000, 0.0000) 38 O 3.206454 6.196406 22.738538 ( 0.0000, 0.0000, 0.0000) 39 O 1.255494 7.756642 21.415412 ( 0.0000, 0.0000, 0.0000) 40 O 5.138048 7.756489 21.415520 ( 0.0000, 0.0000, 0.0000) 41 O -0.046115 6.290562 25.928745 ( 0.0000, 0.0000, 0.0000) 42 O 4.436270 7.818792 24.592327 ( 0.0000, 0.0000, 0.0000) 43 O 1.980118 7.827956 24.564794 ( 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 -0.000768 -0.022433 21.430178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197195 1.548589 21.459266 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203428 0.013420 24.919363 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009221 1.501021 24.678973 ( 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 -0.002247 3.105994 21.403221 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193693 4.659517 21.466976 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205039 3.155095 24.844051 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012768 4.661379 24.617156 ( 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 -0.001544 6.215821 21.439037 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195577 7.769766 21.456641 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217562 6.295766 24.826865 ( 0.0000, 0.0000, 0.0000) 70 O 3.101580 6.250644 26.531388 ( 0.0000, 0.0000, 0.0000) 71 O 3.194487 3.078589 26.545147 ( 0.0000, 0.0000, 0.0000) 72 O 3.185411 -0.031359 26.607122 ( 0.0000, 0.0000, 0.0000) 73 O 1.984980 1.544306 24.664648 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.021235 7.830751 24.629341 ( 0.0000, 0.0000, 1.1000) 75 H 0.689596 6.288917 26.572406 ( 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 11:21:28 -3.45 +inf -536.167471 2 1 -0.0000 iter: 2 11:22:33 -2.52 -2.18 -548.279608 3 1 -0.0000 iter: 3 11:23:39 -2.69 -1.52 -535.428868 3 1 -0.0000 iter: 4 11:24:44 -3.51 -2.92 -535.412595 3 1 -0.0000 iter: 5 11:25:49 -4.22 -3.05 -535.398966 2 1 -0.0000 iter: 6 11:26:54 -4.64 -3.31 -535.393325 3 1 -0.0000 iter: 7 11:27:58 -5.09 -3.40 -535.392797 2 1 -0.0000 iter: 8 11:29:03 -5.09 -3.57 -535.391178 2 1 -0.0000 iter: 9 11:30:08 -5.43 -3.89 -535.390841 2 1 -0.0000 iter: 10 11:31:14 -5.71 -4.02 -535.390984 2 1 -0.0000 iter: 11 11:32:19 -6.50 -3.89 -535.390517 2 1 -0.0000 iter: 12 11:33:25 -6.63 -4.10 -535.390673 2 1 -0.0000 Converged after 12 iterations. Dipole moment: (-60.532580, -51.996756, -0.261717) |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, 0.000007) 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, 0.000000) 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, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000018) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000005) 62 Ru ( 0.000000, 0.000000, -0.000038) 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, 0.000008) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000004) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000005) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.971742 Potential: -563.632796 External: +0.000000 XC: -392.795974 Entropy (-ST): -0.451159 Local: +24.291935 -------------------------- Free energy: -535.616253 Extrapolated: -535.390673 Dipole-layer corrected work functions: 5.704221, 6.498247 eV Spin contamination: 0.000072 electrons Fermi level: -6.10123 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17333 0.26959 -6.17333 0.26959 0 344 -6.16267 0.25787 -6.16267 0.25787 0 345 -6.14482 0.23504 -6.14482 0.23504 0 346 -6.04191 0.07796 -6.04191 0.07796 1 343 -6.16887 0.26485 -6.16886 0.26485 1 344 -6.12333 0.20291 -6.12334 0.20292 1 345 -6.10753 0.17715 -6.10753 0.17715 1 346 -6.06509 0.10891 -6.06509 0.10892 Gap: 0.041 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.00461 -0.35880 1 O -0.00241 -0.00269 0.53487 2 O -0.45955 0.00659 -0.67686 3 O 0.46005 0.00707 -0.67639 4 O -0.00212 -0.01264 0.00034 5 O -0.00098 0.11808 0.49631 6 O -0.01757 0.01400 -0.02460 7 O 0.01696 0.01182 -0.01907 8 O 0.00585 -0.05802 -0.02699 9 O 0.00182 -0.01674 -0.02206 10 O 0.02018 -0.02370 -0.02705 11 O -0.01439 -0.02895 -0.01604 12 O -0.02294 0.04328 -0.01529 13 O -0.02308 -0.02897 0.00889 14 O -0.00072 0.00358 -0.30716 15 O -0.00257 -0.01719 0.52160 16 O -0.46309 -0.00569 -0.68329 17 O 0.46368 -0.00463 -0.68420 18 O 0.00094 -0.01652 -0.01707 19 O 0.00442 -0.02302 0.12767 20 O -0.00245 -0.01051 -0.04467 21 O 0.00148 -0.01267 -0.04616 22 O 0.00178 0.00866 -0.01414 23 O 0.00281 -0.00444 0.03146 24 O 0.00038 -0.03191 -0.01118 25 O -0.00419 -0.03800 -0.01263 26 O -0.00436 -0.01922 0.03476 27 O -0.00014 0.00545 0.00537 28 O 0.00166 0.00833 0.00639 29 O -0.00021 -0.02448 -0.35905 30 O 0.00588 0.01768 0.53086 31 O -0.45118 -0.00311 -0.69353 32 O 0.45441 -0.00663 -0.69374 33 O 0.00362 -0.03203 0.00185 34 O -0.00410 -0.18345 0.43798 35 O -0.01893 -0.00755 -0.03206 36 O 0.01603 -0.00283 -0.03591 37 O -0.00063 0.02241 -0.01691 38 O 0.00792 -0.03010 -0.02267 39 O 0.00723 -0.02427 -0.01564 40 O -0.00550 -0.01915 -0.01038 41 O -0.00068 0.29649 -0.07433 42 O -0.01961 -0.01063 -0.04483 43 O -0.02478 -0.02289 -0.04865 44 O -0.00124 0.00409 1.35983 45 O 0.00101 0.00075 1.35864 46 O 0.00734 -0.00212 1.35057 47 Ru -0.00112 0.00090 1.70267 48 Ru 0.00254 -0.02695 -2.31210 49 Ru 0.00560 -0.02450 0.41476 50 Ru -0.00041 -0.08286 -0.36536 51 Ru 0.00229 0.00511 -0.00510 52 Ru -0.00024 -0.00201 0.00094 53 Ru -0.00876 -0.02063 -0.00216 54 Ru -0.00643 -0.03380 -0.00596 55 Ru 0.00004 -0.00139 1.67255 56 Ru -0.00769 0.01639 -2.31206 57 Ru 0.01366 0.02516 0.45675 58 Ru 0.00102 0.12435 -0.31901 59 Ru 0.00006 -0.00988 -0.00118 60 Ru 0.00330 -0.01969 0.00624 61 Ru 0.00167 0.00051 0.04406 62 Ru -0.00347 0.04798 0.00549 63 Ru -0.00114 0.00681 1.70910 64 Ru -0.00928 0.01520 -2.29089 65 Ru -0.00794 -0.03513 0.45304 66 Ru 0.01022 -0.00470 -0.36907 67 Ru -0.00075 -0.02311 -0.00491 68 Ru 0.00090 -0.03131 -0.00906 69 Ru 0.00533 0.00852 0.00754 70 O -0.00253 0.02480 -0.02930 71 O 0.00401 -0.00804 -0.01774 72 O 0.01013 -0.06837 -0.03219 73 O 0.01809 -0.02416 -0.00369 74 Ni -0.01814 0.02177 0.00565 75 H 0.02714 0.12928 -0.02940 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197513 -0.002915 20.183760 ( 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 0.001095 0.004993 23.328751 ( 0.0000, 0.0000, 0.0000) 9 O 3.202327 0.002441 22.680302 ( 0.0000, 0.0000, 0.0000) 10 O 1.243088 1.552388 21.411474 ( 0.0000, 0.0000, 0.0000) 11 O 5.152129 1.549688 21.410424 ( 0.0000, 0.0000, 0.0000) 12 O 0.015331 0.074500 25.826360 ( 0.0000, 0.0000, 0.0000) 13 O 4.423787 1.538315 24.672032 ( 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 3.198951 3.105882 20.179646 ( 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 -0.003468 3.075018 23.367824 ( 0.0000, 0.0000, 0.0000) 23 O 3.203359 3.085395 22.743733 ( 0.0000, 0.0000, 0.0000) 24 O 1.245167 4.646353 21.414378 ( 0.0000, 0.0000, 0.0000) 25 O 5.147760 4.646605 21.415567 ( 0.0000, 0.0000, 0.0000) 26 O 0.010482 3.109364 25.709921 ( 0.0000, 0.0000, 0.0000) 27 O 4.437200 4.701828 24.682972 ( 0.0000, 0.0000, 0.0000) 28 O 1.978683 4.686974 24.635835 ( 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 3.196304 6.206526 20.178722 ( 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 0.002681 6.148407 23.352570 ( 0.0000, 0.0000, 0.0000) 38 O 3.206591 6.193159 22.736728 ( 0.0000, 0.0000, 0.0000) 39 O 1.255779 7.754962 21.414271 ( 0.0000, 0.0000, 0.0000) 40 O 5.137779 7.755164 21.414827 ( 0.0000, 0.0000, 0.0000) 41 O -0.042206 6.324017 25.918701 ( 0.0000, 0.0000, 0.0000) 42 O 4.433964 7.817691 24.584932 ( 0.0000, 0.0000, 0.0000) 43 O 1.977683 7.824953 24.558320 ( 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 -0.000676 -0.021851 21.430233 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197160 1.547207 21.459618 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203120 0.014121 24.919748 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009059 1.499672 24.682523 ( 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 -0.002343 3.106469 21.402150 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193794 4.658500 21.466822 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205361 3.155646 24.846257 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013974 4.661608 24.615100 ( 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 -0.001591 6.217169 21.437973 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195804 7.769372 21.457215 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217126 6.295737 24.828778 ( 0.0000, 0.0000, 0.0000) 70 O 3.100247 6.256445 26.529941 ( 0.0000, 0.0000, 0.0000) 71 O 3.194922 3.077883 26.547556 ( 0.0000, 0.0000, 0.0000) 72 O 3.185382 -0.040993 26.605539 ( 0.0000, 0.0000, 0.0000) 73 O 1.985398 1.542697 24.664681 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.019875 7.831364 24.627448 ( 0.0000, 0.0000, 1.1000) 75 H 0.690980 6.307308 26.566289 ( 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 11:36:19 -2.41 +inf -537.046996 3 1 +0.0000 iter: 2 11:37:24 -1.96 -1.94 -562.978231 3 1 +0.0000 iter: 3 11:38:31 -2.20 -1.41 -535.723910 4 1 +0.0000 iter: 4 11:39:36 -2.87 -2.39 -535.471075 3 1 +0.0000 iter: 5 11:40:41 -3.19 -2.69 -535.395398 3 1 +0.0000 iter: 6 11:41:46 -4.12 -3.18 -535.396831 3 1 +0.0000 iter: 7 11:42:51 -4.26 -3.22 -535.391474 3 1 +0.0000 iter: 8 11:43:56 -5.01 -3.31 -535.390989 2 1 +0.0000 iter: 9 11:45:01 -5.08 -3.45 -535.389650 2 1 +0.0000 iter: 10 11:46:07 -4.99 -3.43 -535.388863 3 1 +0.0000 iter: 11 11:47:12 -4.85 -3.45 -535.387479 2 1 +0.0000 iter: 12 11:48:17 -5.20 -3.58 -535.387523 2 1 +0.0000 iter: 13 11:49:23 -5.30 -3.55 -535.386577 2 1 +0.0000 iter: 14 11:50:28 -5.33 -3.59 -535.386817 2 1 +0.0000 iter: 15 11:51:33 -5.53 -3.76 -535.386563 2 1 +0.0000 iter: 16 11:52:39 -5.43 -3.90 -535.386690 2 1 +0.0001 iter: 17 11:53:46 -5.85 -3.97 -535.386556 2 1 +0.0001 iter: 18 11:54:52 -6.42 -3.82 -535.386736 2 1 +0.0001 iter: 19 11:55:56 -6.77 -4.00 -535.386623 2 1 +0.0000 Converged after 19 iterations. Dipole moment: (-60.725397, -50.480169, -0.257038) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000011) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000007) 55 Ru ( 0.000000, 0.000000, 0.000004) 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, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000009) 62 Ru ( 0.000000, 0.000000, -0.000016) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000005) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000012) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.458213 Potential: -564.018374 External: +0.000000 XC: -392.883322 Entropy (-ST): -0.450175 Local: +24.281948 -------------------------- Free energy: -535.611711 Extrapolated: -535.386623 Dipole-layer corrected work functions: 5.703463, 6.483294 eV Spin contamination: 0.000052 electrons Fermi level: -6.09338 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.16652 0.27065 -6.16652 0.27065 0 344 -6.15360 0.25644 -6.15360 0.25644 0 345 -6.14066 0.24008 -6.14066 0.24008 0 346 -6.03315 0.07688 -6.03315 0.07688 1 343 -6.15990 0.26363 -6.15990 0.26363 1 344 -6.11756 0.20621 -6.11756 0.20621 1 345 -6.09801 0.17438 -6.09801 0.17438 1 346 -6.05725 0.10894 -6.05725 0.10894 Gap: 0.039 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00025 0.00332 -0.36021 1 O -0.00261 -0.00428 0.53231 2 O -0.45960 0.00683 -0.67286 3 O 0.46016 0.00732 -0.67233 4 O -0.00090 -0.00040 -0.04555 5 O -0.00105 0.11245 0.49536 6 O -0.01681 0.01102 -0.03090 7 O 0.01636 0.00940 -0.02561 8 O -0.00135 0.12061 0.04141 9 O -0.00150 -0.00905 0.04329 10 O -0.04632 0.05387 -0.00760 11 O 0.03452 0.06148 -0.01245 12 O 0.00730 -0.03212 0.13199 13 O 0.02567 0.02291 0.02037 14 O -0.00068 0.00519 -0.30966 15 O -0.00277 -0.01743 0.51844 16 O -0.46331 -0.00551 -0.67990 17 O 0.46385 -0.00452 -0.68103 18 O -0.00211 0.00535 0.01189 19 O 0.00394 -0.03321 0.10530 20 O -0.00145 -0.01197 -0.05305 21 O 0.00089 -0.01392 -0.05313 22 O 0.00949 -0.09672 -0.04012 23 O -0.00076 0.01202 -0.01347 24 O -0.03616 0.08409 -0.00167 25 O 0.02950 0.09046 -0.00067 26 O -0.00529 0.08110 0.09378 27 O 0.05063 0.00804 0.04094 28 O 0.02781 -0.01281 0.04534 29 O -0.00003 -0.02540 -0.35810 30 O 0.00552 0.01754 0.52746 31 O -0.45144 -0.00327 -0.68951 32 O 0.45459 -0.00667 -0.68984 33 O 0.00174 0.04455 -0.00732 34 O -0.00499 -0.19362 0.42287 35 O -0.02049 -0.00959 -0.03371 36 O 0.01795 -0.00551 -0.03727 37 O -0.00946 -0.10059 -0.02487 38 O 0.00726 0.02277 0.01865 39 O 0.01251 0.05323 -0.02309 40 O -0.00048 0.04759 -0.02080 41 O -0.10311 -0.48530 0.15132 42 O -0.01880 0.01859 0.00489 43 O 0.08070 0.09084 -0.04316 44 O -0.00136 0.00397 1.34915 45 O 0.00129 0.00142 1.35071 46 O 0.00747 -0.00065 1.34200 47 Ru -0.00110 0.00123 1.71463 48 Ru 0.00245 -0.02607 -2.31952 49 Ru 0.00609 -0.02518 0.41316 50 Ru -0.00013 -0.08711 -0.37888 51 Ru 0.00865 -0.04478 -0.06220 52 Ru 0.00317 0.05453 -0.00093 53 Ru -0.06467 -0.12598 -0.12871 54 Ru -0.01178 0.00906 -0.23016 55 Ru -0.00002 -0.00130 1.68646 56 Ru -0.00775 0.01524 -2.31929 57 Ru 0.01452 0.02091 0.43986 58 Ru 0.00107 0.12394 -0.33783 59 Ru 0.00281 -0.11645 0.03657 60 Ru 0.00163 -0.09010 0.01136 61 Ru -0.00552 -0.00141 0.03078 62 Ru -0.07130 0.18148 0.10318 63 Ru -0.00115 0.00648 1.72179 64 Ru -0.00902 0.01611 -2.29926 65 Ru -0.00770 -0.03910 0.45064 66 Ru 0.00957 -0.00096 -0.38271 67 Ru -0.00258 -0.13687 -0.00794 68 Ru -0.00733 -0.09676 -0.03765 69 Ru 0.00718 0.02522 -0.18067 70 O 0.00609 -0.05944 0.11735 71 O 0.00050 0.00237 -0.04611 72 O -0.00203 -0.00649 0.05461 73 O 0.00545 0.01277 0.01570 74 Ni 0.01297 0.12254 -0.14506 75 H -0.00102 0.15166 -0.05361 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197526 -0.002965 20.183046 ( 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 0.001049 0.009331 23.329048 ( 0.0000, 0.0000, 0.0000) 9 O 3.202306 0.002252 22.681130 ( 0.0000, 0.0000, 0.0000) 10 O 1.242190 1.552830 21.411865 ( 0.0000, 0.0000, 0.0000) 11 O 5.152801 1.550317 21.410599 ( 0.0000, 0.0000, 0.0000) 12 O 0.015505 0.072003 25.826306 ( 0.0000, 0.0000, 0.0000) 13 O 4.424396 1.539606 24.672259 ( 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 3.198935 3.105992 20.180223 ( 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 -0.003504 3.073091 23.366866 ( 0.0000, 0.0000, 0.0000) 23 O 3.203254 3.085476 22.742904 ( 0.0000, 0.0000, 0.0000) 24 O 1.244401 4.647548 21.414589 ( 0.0000, 0.0000, 0.0000) 25 O 5.148406 4.647984 21.415878 ( 0.0000, 0.0000, 0.0000) 26 O 0.010377 3.110970 25.709606 ( 0.0000, 0.0000, 0.0000) 27 O 4.437625 4.701725 24.683715 ( 0.0000, 0.0000, 0.0000) 28 O 1.979202 4.686578 24.636277 ( 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 3.196292 6.207328 20.178815 ( 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 0.002494 6.144991 23.351367 ( 0.0000, 0.0000, 0.0000) 38 O 3.206639 6.193751 22.737167 ( 0.0000, 0.0000, 0.0000) 39 O 1.255817 7.755148 21.414598 ( 0.0000, 0.0000, 0.0000) 40 O 5.137838 7.755186 21.415088 ( 0.0000, 0.0000, 0.0000) 41 O -0.045829 6.307519 25.920808 ( 0.0000, 0.0000, 0.0000) 42 O 4.434278 7.818565 24.585415 ( 0.0000, 0.0000, 0.0000) 43 O 1.979181 7.827207 24.558574 ( 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 -0.000648 -0.023972 21.429013 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197247 1.547539 21.459761 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202835 0.013083 24.917992 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009032 1.500383 24.678302 ( 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 -0.002303 3.104112 21.403339 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193792 4.657034 21.467569 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205407 3.155418 24.846148 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013229 4.661891 24.615764 ( 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 -0.001548 6.214507 21.437532 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195658 7.767698 21.456282 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217733 6.296130 24.826177 ( 0.0000, 0.0000, 0.0000) 70 O 3.100561 6.255830 26.531110 ( 0.0000, 0.0000, 0.0000) 71 O 3.194942 3.077803 26.547239 ( 0.0000, 0.0000, 0.0000) 72 O 3.185004 -0.040178 26.605969 ( 0.0000, 0.0000, 0.0000) 73 O 1.985194 1.543567 24.665177 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.020074 7.831991 24.623381 ( 0.0000, 0.0000, 1.1000) 75 H 0.689493 6.311380 26.564158 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:58:52 -2.91 +inf -535.671115 3 1 +0.0000 iter: 2 11:59:57 -2.80 -2.38 -540.622687 2 1 +0.0000 iter: 3 12:01:02 -3.02 -1.69 -535.406157 3 1 +0.0000 iter: 4 12:02:08 -3.76 -3.09 -535.400227 3 1 +0.0000 iter: 5 12:03:14 -4.40 -3.28 -535.396875 2 1 +0.0000 iter: 6 12:04:19 -4.81 -3.45 -535.394138 3 1 +0.0000 iter: 7 12:05:24 -5.22 -3.56 -535.394866 2 1 +0.0000 iter: 8 12:06:30 -5.57 -3.59 -535.393688 2 1 +0.0000 iter: 9 12:07:35 -5.55 -3.54 -535.393594 2 1 +0.0000 iter: 10 12:08:41 -5.76 -3.75 -535.393250 2 1 +0.0000 iter: 11 12:09:47 -5.96 -3.84 -535.393218 2 1 -0.0000 iter: 12 12:10:53 -6.04 -3.81 -535.392765 2 1 -0.0000 iter: 13 12:11:57 -6.14 -3.82 -535.393060 2 1 -0.0000 iter: 14 12:13:03 -6.17 -3.90 -535.392901 2 1 -0.0000 iter: 15 12:14:08 -6.03 -4.00 -535.392907 2 1 -0.0000 Converged after 15 iterations. Dipole moment: (-60.470022, -50.573814, -0.262107) |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, -0.000000) 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, -0.000001) 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, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, -0.000017) 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, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 Ru ( 0.000000, 0.000000, -0.000005) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, 0.000003) 72 O ( 0.000000, 0.000000, -0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000003) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.242816 Potential: -563.870844 External: +0.000000 XC: -392.825428 Entropy (-ST): -0.450202 Local: +24.285649 -------------------------- Free energy: -535.618009 Extrapolated: -535.392907 Dipole-layer corrected work functions: 5.703565, 6.498774 eV Spin contamination: 0.000038 electrons Fermi level: -6.10117 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17410 0.27044 -6.17410 0.27044 0 344 -6.16211 0.25729 -6.16211 0.25729 0 345 -6.14675 0.23778 -6.14676 0.23778 0 346 -6.04148 0.07752 -6.04148 0.07752 1 343 -6.16839 0.26440 -6.16839 0.26441 1 344 -6.12436 0.20464 -6.12436 0.20464 1 345 -6.10657 0.17566 -6.10657 0.17566 1 346 -6.06517 0.10912 -6.06517 0.10913 Gap: 0.040 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 0.00206 -0.35709 1 O -0.00258 -0.00387 0.53185 2 O -0.46019 0.00665 -0.67494 3 O 0.46076 0.00716 -0.67444 4 O -0.00125 0.00108 -0.01405 5 O -0.00126 0.10898 0.50055 6 O -0.01470 0.01287 -0.02690 7 O 0.01424 0.01101 -0.02117 8 O 0.00386 0.02717 0.02449 9 O 0.00325 0.00986 0.02354 10 O -0.00148 0.02477 -0.02679 11 O -0.00458 0.02944 -0.02714 12 O -0.00198 -0.01423 0.05380 13 O 0.00416 0.01064 0.01161 14 O -0.00085 0.00123 -0.30506 15 O -0.00278 -0.01708 0.52239 16 O -0.46398 -0.00569 -0.68167 17 O 0.46447 -0.00466 -0.68273 18 O -0.00253 0.01015 0.00211 19 O 0.00386 -0.03293 0.11092 20 O -0.00046 -0.01175 -0.04460 21 O -0.00024 -0.01364 -0.04535 22 O 0.00675 -0.06275 -0.01487 23 O 0.00126 0.01925 0.00035 24 O -0.01666 0.03858 -0.00574 25 O 0.01109 0.03976 -0.00662 26 O 0.00055 0.02129 0.02132 27 O 0.01726 -0.00361 -0.00947 28 O 0.02203 -0.00594 0.00199 29 O -0.00013 -0.02497 -0.35649 30 O 0.00558 0.01902 0.52844 31 O -0.45188 -0.00314 -0.69161 32 O 0.45512 -0.00664 -0.69190 33 O 0.00132 0.02351 -0.00019 34 O -0.00470 -0.19050 0.42430 35 O -0.01605 -0.00931 -0.03468 36 O 0.01345 -0.00492 -0.03840 37 O 0.00127 -0.04954 -0.01158 38 O 0.00619 0.00806 0.02244 39 O 0.00348 0.02853 -0.00596 40 O 0.00429 0.02818 -0.00413 41 O -0.07244 -0.21864 0.00749 42 O 0.02830 0.00145 0.01041 43 O 0.00542 0.03059 -0.02671 44 O -0.00137 0.00400 1.35947 45 O 0.00123 0.00149 1.35951 46 O 0.00749 -0.00124 1.35103 47 Ru -0.00112 0.00075 1.70537 48 Ru 0.00248 -0.02584 -2.31658 49 Ru 0.00604 -0.02299 0.41424 50 Ru -0.00047 -0.08057 -0.36816 51 Ru 0.00192 0.01196 -0.01994 52 Ru -0.00016 -0.01931 -0.00237 53 Ru -0.02266 -0.04122 0.00573 54 Ru -0.00906 -0.01698 0.01443 55 Ru 0.00001 -0.00143 1.67621 56 Ru -0.00766 0.01477 -2.31652 57 Ru 0.01480 0.02261 0.45688 58 Ru 0.00071 0.12011 -0.32355 59 Ru 0.00073 0.01763 -0.02737 60 Ru -0.00084 -0.01032 -0.01445 61 Ru -0.00197 -0.00641 0.04631 62 Ru -0.00780 0.06636 -0.02380 63 Ru -0.00119 0.00679 1.71204 64 Ru -0.00913 0.01542 -2.29517 65 Ru -0.00700 -0.04314 0.45705 66 Ru 0.00953 -0.00658 -0.37497 67 Ru 0.00038 0.00241 -0.00684 68 Ru 0.00213 -0.00408 0.00182 69 Ru -0.03048 0.02889 0.01194 70 O -0.00067 -0.02084 -0.03220 71 O 0.00129 -0.00522 -0.05321 72 O 0.00511 -0.00808 -0.03942 73 O 0.01575 0.00547 0.00665 74 Ni -0.00234 0.03658 -0.01192 75 H 0.04836 0.10528 -0.00383 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197496 -0.002938 20.182584 ( 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 0.001126 0.011947 23.329377 ( 0.0000, 0.0000, 0.0000) 9 O 3.202375 0.002510 22.681863 ( 0.0000, 0.0000, 0.0000) 10 O 1.241991 1.553350 21.411554 ( 0.0000, 0.0000, 0.0000) 11 O 5.152824 1.551013 21.410201 ( 0.0000, 0.0000, 0.0000) 12 O 0.015386 0.070795 25.826970 ( 0.0000, 0.0000, 0.0000) 13 O 4.424567 1.540399 24.672335 ( 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 3.198883 3.106250 20.180548 ( 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 -0.003413 3.070959 23.366016 ( 0.0000, 0.0000, 0.0000) 23 O 3.203236 3.085887 22.742518 ( 0.0000, 0.0000, 0.0000) 24 O 1.243749 4.648560 21.414607 ( 0.0000, 0.0000, 0.0000) 25 O 5.148897 4.649100 21.415923 ( 0.0000, 0.0000, 0.0000) 26 O 0.010378 3.111941 25.709691 ( 0.0000, 0.0000, 0.0000) 27 O 4.437889 4.701634 24.683666 ( 0.0000, 0.0000, 0.0000) 28 O 1.979898 4.686323 24.636331 ( 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 3.196298 6.208041 20.178904 ( 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 0.002458 6.142486 23.350536 ( 0.0000, 0.0000, 0.0000) 38 O 3.206753 6.194123 22.737831 ( 0.0000, 0.0000, 0.0000) 39 O 1.255828 7.755603 21.414794 ( 0.0000, 0.0000, 0.0000) 40 O 5.137972 7.755572 21.415281 ( 0.0000, 0.0000, 0.0000) 41 O -0.048823 6.295573 25.921526 ( 0.0000, 0.0000, 0.0000) 42 O 4.434892 7.818976 24.586007 ( 0.0000, 0.0000, 0.0000) 43 O 1.979952 7.828662 24.558491 ( 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 -0.000660 -0.024277 21.428189 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197259 1.547044 21.459731 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202670 0.012787 24.917891 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008848 1.500500 24.677702 ( 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 -0.002287 3.104108 21.403149 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193812 4.656440 21.467530 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205477 3.155262 24.846582 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013099 4.662367 24.615521 ( 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 -0.001514 6.213905 21.437102 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195668 7.767350 21.456101 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217513 6.296534 24.826225 ( 0.0000, 0.0000, 0.0000) 70 O 3.100777 6.255189 26.530459 ( 0.0000, 0.0000, 0.0000) 71 O 3.194954 3.077677 26.546494 ( 0.0000, 0.0000, 0.0000) 72 O 3.184904 -0.039639 26.605273 ( 0.0000, 0.0000, 0.0000) 73 O 1.985506 1.544117 24.665299 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.019878 7.831984 24.621918 ( 0.0000, 0.0000, 1.1000) 75 H 0.689719 6.314621 26.563411 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:17:03 -3.25 +inf -535.850793 3 1 -0.0000 iter: 2 12:18:08 -2.57 -2.24 -542.996297 3 1 -0.0000 iter: 3 12:19:13 -2.81 -1.70 -535.521557 3 1 -0.0000 iter: 4 12:20:18 -3.35 -2.62 -535.411618 3 1 -0.0000 iter: 5 12:21:24 -3.75 -3.05 -535.398446 3 1 -0.0000 iter: 6 12:22:29 -4.73 -3.29 -535.399237 2 1 -0.0000 iter: 7 12:23:34 -4.83 -3.37 -535.395783 2 1 -0.0000 iter: 8 12:24:39 -5.06 -3.50 -535.394458 2 1 -0.0000 iter: 9 12:25:45 -5.25 -3.71 -535.394379 2 1 -0.0000 iter: 10 12:26:51 -6.03 -3.93 -535.394311 2 1 -0.0000 iter: 11 12:27:56 -6.04 -3.94 -535.395147 2 1 -0.0000 iter: 12 12:29:01 -6.33 -3.71 -535.394644 2 1 -0.0000 iter: 13 12:30:06 -6.23 -3.97 -535.394383 2 1 -0.0000 iter: 14 12:31:11 -6.17 -4.11 -535.394104 2 1 -0.0000 Converged after 14 iterations. Dipole moment: (-60.273923, -50.749456, -0.259108) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000012) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000003) 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, -0.000001) 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, -0.000003) 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, -0.000001) 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, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000006) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, -0.000016) 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, -0.000000) 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, 0.000003) 72 O ( 0.000000, 0.000000, -0.000001) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000003) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.052567 Potential: -563.664665 External: +0.000000 XC: -392.832561 Entropy (-ST): -0.450402 Local: +24.275756 -------------------------- Free energy: -535.619305 Extrapolated: -535.394104 Dipole-layer corrected work functions: 5.706510, 6.492620 eV Spin contamination: 0.000037 electrons Fermi level: -6.09956 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17340 0.27136 -6.17340 0.27136 0 344 -6.15935 0.25593 -6.15935 0.25592 0 345 -6.14600 0.23893 -6.14600 0.23893 0 346 -6.03940 0.07697 -6.03940 0.07697 1 343 -6.16533 0.26280 -6.16533 0.26280 1 344 -6.12322 0.20537 -6.12322 0.20538 1 345 -6.10454 0.17495 -6.10454 0.17495 1 346 -6.06365 0.10925 -6.06365 0.10926 Gap: 0.039 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00010 0.00322 -0.36346 1 O -0.00247 -0.00375 0.52954 2 O -0.46177 0.00648 -0.68004 3 O 0.46236 0.00700 -0.67956 4 O -0.00130 0.00040 -0.01662 5 O -0.00165 0.10924 0.49898 6 O -0.01538 0.01287 -0.03093 7 O 0.01489 0.01097 -0.02551 8 O 0.00530 0.04230 0.00413 9 O 0.00253 0.00821 0.01877 10 O 0.00800 0.01628 -0.03621 11 O -0.01244 0.02038 -0.03538 12 O -0.00542 -0.00803 0.03002 13 O 0.00239 0.00701 0.00921 14 O -0.00078 0.00099 -0.30924 15 O -0.00276 -0.01632 0.52047 16 O -0.46532 -0.00564 -0.68666 17 O 0.46583 -0.00462 -0.68767 18 O -0.00317 0.01460 -0.00273 19 O 0.00358 -0.02950 0.10951 20 O -0.00057 -0.01171 -0.04882 21 O -0.00010 -0.01371 -0.04977 22 O 0.00479 -0.07477 -0.03468 23 O 0.00253 0.02370 -0.00556 24 O -0.01583 0.02402 -0.01318 25 O 0.00982 0.02459 -0.01362 26 O 0.00233 0.01932 0.01756 27 O 0.00945 -0.00738 -0.01157 28 O 0.01476 -0.00228 -0.00292 29 O -0.00029 -0.02349 -0.36322 30 O 0.00560 0.01851 0.52556 31 O -0.45334 -0.00308 -0.69662 32 O 0.45664 -0.00662 -0.69690 33 O 0.00112 0.01996 -0.00316 34 O -0.00461 -0.18816 0.42196 35 O -0.01719 -0.00972 -0.03835 36 O 0.01460 -0.00532 -0.04210 37 O 0.00143 -0.04997 -0.01375 38 O 0.00547 0.00991 0.01733 39 O 0.00428 0.01823 -0.01060 40 O 0.00242 0.01946 -0.00756 41 O -0.03050 -0.22036 0.02612 42 O 0.02090 0.00067 -0.00006 43 O 0.00834 0.01718 -0.03038 44 O -0.00136 0.00395 1.35194 45 O 0.00115 0.00184 1.35092 46 O 0.00741 -0.00188 1.34246 47 Ru -0.00114 0.00088 1.70447 48 Ru 0.00245 -0.02756 -2.33190 49 Ru 0.00585 -0.02365 0.40148 50 Ru -0.00047 -0.07666 -0.38273 51 Ru 0.00319 0.03201 0.01088 52 Ru -0.00013 0.01021 0.00646 53 Ru -0.00952 -0.02830 -0.05273 54 Ru -0.00145 0.00031 -0.03374 55 Ru 0.00002 -0.00160 1.67399 56 Ru -0.00769 0.01574 -2.33194 57 Ru 0.01473 0.02216 0.44248 58 Ru 0.00068 0.12162 -0.33969 59 Ru -0.00005 -0.00779 -0.00392 60 Ru -0.00163 0.00736 0.00489 61 Ru 0.00366 0.00451 -0.01690 62 Ru -0.00011 0.02200 0.00722 63 Ru -0.00115 0.00673 1.71063 64 Ru -0.00926 0.01597 -2.31027 65 Ru -0.00676 -0.03747 0.44348 66 Ru 0.00953 -0.00769 -0.38968 67 Ru -0.00140 0.00116 0.00536 68 Ru 0.00233 -0.00050 0.00940 69 Ru 0.00305 0.01346 -0.05651 70 O -0.00414 -0.02610 -0.01524 71 O 0.00034 -0.00499 -0.02277 72 O 0.00699 -0.00480 -0.02139 73 O 0.01186 0.00074 0.00348 74 Ni -0.02430 0.02379 -0.00306 75 H -0.01022 0.04829 -0.04989 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197404 -0.002714 20.181066 ( 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 0.001323 0.020426 23.330267 ( 0.0000, 0.0000, 0.0000) 9 O 3.202544 0.003394 22.684236 ( 0.0000, 0.0000, 0.0000) 10 O 1.241591 1.555087 21.410280 ( 0.0000, 0.0000, 0.0000) 11 O 5.152689 1.553355 21.408585 ( 0.0000, 0.0000, 0.0000) 12 O 0.015223 0.067190 25.828732 ( 0.0000, 0.0000, 0.0000) 13 O 4.425193 1.542924 24.672544 ( 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 3.198644 3.107410 20.181525 ( 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 -0.003136 3.064093 23.363057 ( 0.0000, 0.0000, 0.0000) 23 O 3.203249 3.087522 22.741072 ( 0.0000, 0.0000, 0.0000) 24 O 1.241750 4.651629 21.414538 ( 0.0000, 0.0000, 0.0000) 25 O 5.150393 4.652509 21.415939 ( 0.0000, 0.0000, 0.0000) 26 O 0.010433 3.114963 25.709940 ( 0.0000, 0.0000, 0.0000) 27 O 4.438530 4.701103 24.683167 ( 0.0000, 0.0000, 0.0000) 28 O 1.981848 4.685557 24.636221 ( 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 3.196241 6.210498 20.179105 ( 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 0.002307 6.134531 23.348201 ( 0.0000, 0.0000, 0.0000) 38 O 3.207083 6.195629 22.740022 ( 0.0000, 0.0000, 0.0000) 39 O 1.255933 7.756953 21.415350 ( 0.0000, 0.0000, 0.0000) 40 O 5.138289 7.756725 21.415808 ( 0.0000, 0.0000, 0.0000) 41 O -0.057494 6.256678 25.924984 ( 0.0000, 0.0000, 0.0000) 42 O 4.437174 7.820237 24.588566 ( 0.0000, 0.0000, 0.0000) 43 O 1.982255 7.832942 24.558937 ( 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 -0.000670 -0.024748 21.426533 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197292 1.546185 21.459718 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202438 0.011980 24.916781 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008461 1.501126 24.675005 ( 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 -0.002250 3.103806 21.402987 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193837 4.655334 21.467751 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205717 3.154873 24.846771 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012784 4.663096 24.615384 ( 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 -0.001435 6.212189 21.436324 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195701 7.766584 21.455631 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217430 6.297499 24.825237 ( 0.0000, 0.0000, 0.0000) 70 O 3.101485 6.252354 26.528552 ( 0.0000, 0.0000, 0.0000) 71 O 3.194919 3.077385 26.544154 ( 0.0000, 0.0000, 0.0000) 72 O 3.184788 -0.036758 26.603321 ( 0.0000, 0.0000, 0.0000) 73 O 1.986343 1.545784 24.665665 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.019032 7.831955 24.618386 ( 0.0000, 0.0000, 1.1000) 75 H 0.689354 6.320727 26.561197 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:34:07 -2.31 +inf -539.438391 3 1 -0.0000 iter: 2 12:35:12 -1.86 -1.84 -576.639343 3 1 -0.0000 iter: 3 12:36:18 -2.08 -1.35 -535.625140 4 1 -0.0000 iter: 4 12:37:24 -3.07 -2.49 -535.447567 3 1 -0.0000 iter: 5 12:38:29 -3.63 -2.79 -535.409875 3 1 -0.0000 iter: 6 12:39:34 -4.00 -2.98 -535.398489 3 1 -0.0000 iter: 7 12:40:40 -4.65 -2.92 -535.388827 3 1 -0.0000 iter: 8 12:41:46 -4.92 -3.17 -535.391098 2 1 -0.0000 iter: 9 12:42:51 -4.82 -3.04 -535.383779 3 1 -0.0000 iter: 10 12:43:56 -5.00 -3.43 -535.383163 3 1 -0.0000 iter: 11 12:45:01 -5.23 -3.49 -535.383420 2 1 -0.0000 iter: 12 12:46:07 -5.87 -3.45 -535.382318 2 1 -0.0000 iter: 13 12:47:12 -5.16 -3.45 -535.383522 3 1 -0.0000 iter: 14 12:48:18 -5.27 -3.41 -535.382942 2 1 -0.0000 iter: 15 12:49:22 -5.34 -3.44 -535.381217 2 1 -0.0000 iter: 16 12:50:27 -5.49 -3.70 -535.381966 2 1 -0.0000 iter: 17 12:51:32 -5.33 -3.66 -535.380866 3 1 -0.0000 iter: 18 12:52:38 -6.20 -3.84 -535.380898 2 1 -0.0000 iter: 19 12:53:43 -6.13 -3.93 -535.381071 2 1 -0.0000 iter: 20 12:54:49 -6.74 -3.92 -535.380707 2 1 -0.0000 iter: 21 12:55:54 -6.36 -3.89 -535.380917 2 1 -0.0000 iter: 22 12:56:59 -7.01 -4.05 -535.380835 2 1 -0.0000 Converged after 22 iterations. Dipole moment: (-59.711945, -51.479551, -0.261886) |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, -0.000002) 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, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000004) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000012) 63 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000002) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000003) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.396914 Potential: -563.954557 External: +0.000000 XC: -392.862840 Entropy (-ST): -0.451024 Local: +24.265160 -------------------------- Free energy: -535.606347 Extrapolated: -535.380835 Dipole-layer corrected work functions: 5.702993, 6.497533 eV Spin contamination: 0.000023 electrons Fermi level: -6.10026 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17250 0.26972 -6.17250 0.26972 0 344 -6.16182 0.25801 -6.16182 0.25801 0 345 -6.14339 0.23440 -6.14339 0.23440 0 346 -6.04132 0.07842 -6.04132 0.07842 1 343 -6.16799 0.26496 -6.16799 0.26496 1 344 -6.12120 0.20107 -6.12120 0.20107 1 345 -6.10672 0.17741 -6.10672 0.17741 1 346 -6.06367 0.10826 -6.06367 0.10826 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.00432 -0.35699 1 O -0.00227 -0.00286 0.53210 2 O -0.46087 0.00632 -0.67481 3 O 0.46149 0.00689 -0.67433 4 O -0.00086 -0.01404 0.02359 5 O -0.00220 0.10993 0.48562 6 O -0.01608 0.01481 -0.02617 7 O 0.01561 0.01265 -0.02098 8 O 0.00674 -0.02000 -0.07896 9 O 0.00162 -0.00511 -0.02861 10 O 0.03521 -0.01232 -0.04713 11 O -0.02636 -0.01622 -0.04239 12 O -0.01280 0.04091 -0.05946 13 O -0.01771 -0.03162 0.00486 14 O -0.00077 0.00017 -0.30212 15 O -0.00271 -0.01573 0.52282 16 O -0.46411 -0.00578 -0.68096 17 O 0.46459 -0.00480 -0.68188 18 O -0.00416 -0.00758 -0.01026 19 O 0.00290 -0.02062 0.09863 20 O -0.00192 -0.01066 -0.04129 21 O 0.00099 -0.01233 -0.04270 22 O 0.00146 0.03694 0.00724 23 O 0.00618 -0.00550 -0.00602 24 O 0.04156 -0.05843 -0.02700 25 O -0.03243 -0.06092 -0.02652 26 O 0.01480 -0.03160 -0.06190 27 O -0.04895 -0.01202 -0.03711 28 O -0.03375 0.01493 -0.02423 29 O -0.00024 -0.02221 -0.36070 30 O 0.00568 0.01893 0.52563 31 O -0.45217 -0.00308 -0.69175 32 O 0.45560 -0.00669 -0.69196 33 O -0.00120 -0.02719 0.00730 34 O -0.00426 -0.17814 0.41369 35 O -0.01550 -0.00928 -0.03744 36 O 0.01278 -0.00497 -0.04130 37 O 0.00597 0.05147 0.01449 38 O -0.00263 -0.01861 -0.02267 39 O -0.00240 -0.02842 -0.00562 40 O -0.00021 -0.02180 -0.00171 41 O 0.18952 0.34513 0.14154 42 O 0.02111 -0.03200 -0.01280 43 O -0.12314 -0.09820 -0.00792 44 O -0.00142 0.00376 1.36145 45 O 0.00106 0.00142 1.35991 46 O 0.00759 -0.00272 1.35161 47 Ru -0.00112 0.00020 1.71133 48 Ru 0.00258 -0.02688 -2.31281 49 Ru 0.00531 -0.02367 0.40129 50 Ru -0.00070 -0.07297 -0.37645 51 Ru 0.00129 0.09089 0.07934 52 Ru -0.00443 0.02732 0.01146 53 Ru 0.04930 0.06372 -0.05005 54 Ru 0.02263 -0.01861 0.16659 55 Ru 0.00002 -0.00151 1.67870 56 Ru -0.00756 0.01573 -2.31091 57 Ru 0.01425 0.02363 0.45738 58 Ru 0.00076 0.11959 -0.33222 59 Ru -0.00288 0.02924 -0.02637 60 Ru -0.00604 0.08906 0.00402 61 Ru 0.02361 0.02533 -0.06986 62 Ru 0.08025 -0.20842 -0.02480 63 Ru -0.00116 0.00729 1.71642 64 Ru -0.00947 0.01471 -2.28970 65 Ru -0.00692 -0.03110 0.45310 66 Ru 0.00961 -0.01278 -0.38465 67 Ru -0.00099 0.11066 0.00191 68 Ru 0.00858 0.05714 0.04266 69 Ru 0.03651 0.00079 -0.06221 70 O -0.02146 0.01346 0.04093 71 O -0.00040 -0.00498 0.08433 72 O 0.01791 -0.00653 0.03796 73 O -0.02667 -0.02799 -0.00205 74 Ni -0.05053 -0.05148 0.11600 75 H -0.15536 -0.09138 -0.16667 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197439 -0.002919 20.181944 ( 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 0.001271 0.015438 23.329488 ( 0.0000, 0.0000, 0.0000) 9 O 3.202466 0.002929 22.682929 ( 0.0000, 0.0000, 0.0000) 10 O 1.242090 1.554273 21.410471 ( 0.0000, 0.0000, 0.0000) 11 O 5.152506 1.552218 21.409007 ( 0.0000, 0.0000, 0.0000) 12 O 0.015223 0.069438 25.827856 ( 0.0000, 0.0000, 0.0000) 13 O 4.424766 1.541317 24.672565 ( 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 3.198729 3.106803 20.180941 ( 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 -0.003214 3.067554 23.364611 ( 0.0000, 0.0000, 0.0000) 23 O 3.203310 3.086765 22.741986 ( 0.0000, 0.0000, 0.0000) 24 O 1.242991 4.649824 21.414361 ( 0.0000, 0.0000, 0.0000) 25 O 5.149444 4.650504 21.415707 ( 0.0000, 0.0000, 0.0000) 26 O 0.010483 3.113256 25.709984 ( 0.0000, 0.0000, 0.0000) 27 O 4.438068 4.701326 24.683176 ( 0.0000, 0.0000, 0.0000) 28 O 1.980687 4.686074 24.636183 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196267 6.209142 20.179044 ( 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 0.002422 6.139052 23.349553 ( 0.0000, 0.0000, 0.0000) 38 O 3.206931 6.194703 22.738864 ( 0.0000, 0.0000, 0.0000) 39 O 1.255983 7.756252 21.414839 ( 0.0000, 0.0000, 0.0000) 40 O 5.138046 7.756179 21.415363 ( 0.0000, 0.0000, 0.0000) 41 O -0.051984 6.279523 25.923985 ( 0.0000, 0.0000, 0.0000) 42 O 4.436213 7.819311 24.587147 ( 0.0000, 0.0000, 0.0000) 43 O 1.980241 7.830125 24.558407 ( 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 -0.000625 -0.023771 21.427912 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197243 1.546812 21.459714 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202638 0.012519 24.917129 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008729 1.500547 24.677431 ( 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 -0.002289 3.104270 21.402738 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193805 4.656376 21.467554 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205691 3.155203 24.846652 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013309 4.662309 24.615496 ( 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 -0.001494 6.213761 21.436847 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195749 7.767318 21.456102 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217563 6.296976 24.825485 ( 0.0000, 0.0000, 0.0000) 70 O 3.100964 6.253698 26.529669 ( 0.0000, 0.0000, 0.0000) 71 O 3.194933 3.077526 26.545492 ( 0.0000, 0.0000, 0.0000) 72 O 3.185082 -0.038427 26.604390 ( 0.0000, 0.0000, 0.0000) 73 O 1.985853 1.544652 24.665484 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.019162 7.832213 24.621125 ( 0.0000, 0.0000, 1.1000) 75 H 0.689064 6.317130 26.561553 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:59:54 -2.79 +inf -536.313689 2 1 -0.0000 iter: 2 13:01:01 -2.25 -2.08 -550.348771 3 1 -0.0000 iter: 3 13:02:06 -2.49 -1.55 -535.583479 3 1 -0.0000 iter: 4 13:03:11 -3.10 -2.52 -535.425188 3 1 -0.0000 iter: 5 13:04:16 -3.49 -2.90 -535.396731 3 1 -0.0000 iter: 6 13:05:21 -4.42 -3.33 -535.399527 2 1 -0.0000 iter: 7 13:06:26 -4.58 -3.27 -535.394529 2 1 -0.0000 iter: 8 13:07:31 -5.12 -3.51 -535.393850 2 1 -0.0000 iter: 9 13:08:37 -5.17 -3.60 -535.392641 2 1 -0.0000 iter: 10 13:09:44 -5.08 -3.70 -535.394029 2 1 -0.0000 iter: 11 13:10:50 -5.89 -3.47 -535.392193 2 1 -0.0000 iter: 12 13:11:55 -5.93 -3.75 -535.392424 2 1 -0.0000 iter: 13 13:13:01 -5.70 -3.73 -535.392254 2 1 -0.0000 iter: 14 13:14:07 -5.60 -3.84 -535.392265 2 1 -0.0000 iter: 15 13:15:13 -5.61 -3.88 -535.393122 2 1 -0.0000 iter: 16 13:16:19 -5.86 -3.39 -535.391982 2 1 -0.0000 iter: 17 13:17:25 -6.12 -4.15 -535.391881 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-60.084628, -51.102155, -0.260666) |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, 0.000000) 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, -0.000001) 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, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000003) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000002) 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, 0.000002) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.779457 Potential: -564.345045 External: +0.000000 XC: -392.892909 Entropy (-ST): -0.450528 Local: +24.291880 -------------------------- Free energy: -535.617145 Extrapolated: -535.391881 Dipole-layer corrected work functions: 5.703252, 6.494090 eV Spin contamination: 0.000020 electrons Fermi level: -6.09867 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17141 0.27025 -6.17141 0.27025 0 344 -6.15949 0.25714 -6.15949 0.25714 0 345 -6.14333 0.23652 -6.14333 0.23652 0 346 -6.03905 0.07761 -6.03905 0.07761 1 343 -6.16565 0.26414 -6.16565 0.26414 1 344 -6.12088 0.20309 -6.12089 0.20309 1 345 -6.10454 0.17643 -6.10454 0.17643 1 346 -6.06222 0.10847 -6.06222 0.10847 Gap: 0.041 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00013 0.00380 -0.36100 1 O -0.00241 -0.00343 0.53210 2 O -0.46012 0.00653 -0.67450 3 O 0.46073 0.00707 -0.67403 4 O -0.00064 -0.01066 0.00269 5 O -0.00140 0.11041 0.48935 6 O -0.01545 0.01320 -0.02881 7 O 0.01494 0.01106 -0.02356 8 O 0.00494 -0.00914 -0.04800 9 O -0.00331 -0.01264 -0.01071 10 O 0.00845 -0.00216 -0.02244 11 O -0.00356 -0.00497 -0.02006 12 O -0.01136 0.05092 -0.01754 13 O -0.01073 -0.02497 0.00504 14 O -0.00061 0.00253 -0.30609 15 O -0.00271 -0.01626 0.52196 16 O -0.46356 -0.00571 -0.68094 17 O 0.46404 -0.00473 -0.68197 18 O -0.00221 -0.00812 -0.00877 19 O 0.00357 -0.02633 0.10387 20 O -0.00053 -0.01145 -0.04709 21 O -0.00025 -0.01335 -0.04817 22 O -0.00158 0.03854 -0.00403 23 O 0.00325 -0.00632 0.00194 24 O 0.01576 -0.02801 -0.01391 25 O -0.01293 -0.03045 -0.01329 26 O -0.00207 -0.00052 0.00999 27 O -0.00733 0.00918 0.01065 28 O -0.00857 0.00375 0.00089 29 O -0.00007 -0.02345 -0.36207 30 O 0.00559 0.01821 0.52637 31 O -0.45168 -0.00309 -0.69133 32 O 0.45502 -0.00661 -0.69162 33 O 0.00102 -0.01629 -0.00261 34 O -0.00462 -0.18595 0.41820 35 O -0.01668 -0.00982 -0.03611 36 O 0.01399 -0.00545 -0.03986 37 O -0.00459 0.02982 0.00810 38 O 0.00155 -0.01347 -0.01938 39 O 0.00200 -0.01101 -0.01870 40 O -0.00131 -0.00890 -0.01483 41 O 0.01265 0.18940 0.01808 42 O -0.02154 -0.01484 -0.02683 43 O -0.03893 -0.03563 -0.04106 44 O -0.00142 0.00358 1.35190 45 O 0.00116 0.00151 1.35168 46 O 0.00749 -0.00180 1.34284 47 Ru -0.00110 0.00063 1.71263 48 Ru 0.00259 -0.02642 -2.31653 49 Ru 0.00547 -0.02495 0.40531 50 Ru -0.00044 -0.07659 -0.38133 51 Ru 0.00390 0.04234 0.00961 52 Ru -0.00051 0.02626 0.00818 53 Ru -0.00234 -0.00843 -0.06414 54 Ru 0.00081 -0.01107 -0.01729 55 Ru -0.00001 -0.00148 1.68174 56 Ru -0.00764 0.01577 -2.31491 57 Ru 0.01440 0.02312 0.44326 58 Ru 0.00079 0.12055 -0.33705 59 Ru -0.00097 -0.00918 0.00237 60 Ru -0.00027 0.01239 0.00672 61 Ru 0.01238 0.01022 -0.02228 62 Ru -0.00124 -0.02148 0.04865 63 Ru -0.00115 0.00686 1.71883 64 Ru -0.00936 0.01500 -2.29461 65 Ru -0.00693 -0.03152 0.44700 66 Ru 0.00956 -0.00707 -0.38689 67 Ru -0.00295 -0.00469 -0.00245 68 Ru 0.00220 0.00229 0.00668 69 Ru 0.03291 -0.00402 -0.05179 70 O 0.00825 -0.01505 -0.00325 71 O 0.00250 -0.00172 0.02198 72 O 0.01070 -0.01293 -0.00256 73 O -0.01295 -0.02229 -0.00362 74 Ni -0.04199 -0.01065 0.03191 75 H 0.00971 -0.04147 -0.02497 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197498 -0.003484 20.182900 ( 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 0.001360 0.009786 23.328034 ( 0.0000, 0.0000, 0.0000) 9 O 3.202343 0.002061 22.681360 ( 0.0000, 0.0000, 0.0000) 10 O 1.242349 1.552931 21.411016 ( 0.0000, 0.0000, 0.0000) 11 O 5.152581 1.550383 21.409905 ( 0.0000, 0.0000, 0.0000) 12 O 0.014858 0.072070 25.826153 ( 0.0000, 0.0000, 0.0000) 13 O 4.424270 1.539332 24.672625 ( 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 3.198929 3.105710 20.180174 ( 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 -0.003458 3.071945 23.366327 ( 0.0000, 0.0000, 0.0000) 23 O 3.203291 3.085404 22.743267 ( 0.0000, 0.0000, 0.0000) 24 O 1.244380 4.647444 21.414144 ( 0.0000, 0.0000, 0.0000) 25 O 5.148397 4.647842 21.415481 ( 0.0000, 0.0000, 0.0000) 26 O 0.010327 3.111646 25.710104 ( 0.0000, 0.0000, 0.0000) 27 O 4.437995 4.702082 24.684318 ( 0.0000, 0.0000, 0.0000) 28 O 1.979547 4.686616 24.636525 ( 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 3.196444 6.207074 20.178945 ( 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 0.002502 6.144352 23.350724 ( 0.0000, 0.0000, 0.0000) 38 O 3.206761 6.193148 22.737174 ( 0.0000, 0.0000, 0.0000) 39 O 1.255969 7.755253 21.413953 ( 0.0000, 0.0000, 0.0000) 40 O 5.137879 7.755339 21.414640 ( 0.0000, 0.0000, 0.0000) 41 O -0.047303 6.307504 25.919854 ( 0.0000, 0.0000, 0.0000) 42 O 4.433731 7.818298 24.583580 ( 0.0000, 0.0000, 0.0000) 43 O 1.978641 7.827106 24.555859 ( 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 -0.000509 -0.023278 21.428544 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197255 1.547460 21.460071 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202311 0.012574 24.916214 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008885 1.500078 24.677946 ( 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 -0.002346 3.103735 21.403020 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193785 4.656526 21.467670 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205821 3.155678 24.846639 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013301 4.661950 24.616254 ( 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 -0.001611 6.214273 21.436865 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195781 7.767447 21.456467 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.218131 6.296411 24.825040 ( 0.0000, 0.0000, 0.0000) 70 O 3.100559 6.255979 26.530384 ( 0.0000, 0.0000, 0.0000) 71 O 3.195104 3.077528 26.547576 ( 0.0000, 0.0000, 0.0000) 72 O 3.185222 -0.042227 26.605011 ( 0.0000, 0.0000, 0.0000) 73 O 1.985081 1.543265 24.665285 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.018613 7.832296 24.621946 ( 0.0000, 0.0000, 1.1000) 75 H 0.690192 6.317650 26.561128 ( 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 13:20:20 -2.71 +inf -535.472184 3 1 -0.0000 iter: 2 13:21:25 -3.26 -2.71 -536.318901 3 1 +0.0000 iter: 3 13:22:31 -3.59 -2.08 -535.403982 3 1 -0.0000 iter: 4 13:23:37 -4.04 -3.15 -535.399465 3 1 -0.0000 iter: 5 13:24:43 -4.61 -3.30 -535.397884 3 1 -0.0000 iter: 6 13:25:48 -4.97 -3.46 -535.396940 3 1 -0.0000 iter: 7 13:26:54 -5.10 -3.56 -535.398473 2 1 -0.0000 iter: 8 13:27:59 -5.58 -3.41 -535.397222 2 1 -0.0000 iter: 9 13:29:04 -5.23 -3.36 -535.395505 3 1 -0.0000 iter: 10 13:30:09 -5.46 -3.67 -535.395421 2 1 -0.0000 iter: 11 13:31:15 -5.14 -3.62 -535.395090 3 1 -0.0000 iter: 12 13:32:19 -5.41 -3.77 -535.394490 2 1 +0.0000 iter: 13 13:33:24 -5.66 -3.82 -535.394744 2 1 +0.0000 iter: 14 13:34:29 -5.64 -3.85 -535.394115 2 1 +0.0000 iter: 15 13:35:34 -5.43 -4.00 -535.394124 2 1 +0.0000 iter: 16 13:36:40 -5.89 -4.02 -535.393876 2 1 +0.0000 iter: 17 13:37:45 -6.27 -3.94 -535.394300 2 1 +0.0000 iter: 18 13:38:50 -6.13 -3.90 -535.394176 2 1 +0.0000 iter: 19 13:39:56 -6.13 -4.08 -535.394188 2 1 +0.0000 Converged after 19 iterations. Dipole moment: (-60.324254, -50.376469, -0.263512) |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, -0.000000) 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, -0.000002) 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, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 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, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000002) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, -0.000007) 63 Ru ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000001) 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, 0.000007) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.142283 Potential: -563.774999 External: +0.000000 XC: -392.829299 Entropy (-ST): -0.449818 Local: +24.292735 -------------------------- Free energy: -535.619097 Extrapolated: -535.394188 Dipole-layer corrected work functions: 5.703403, 6.502876 eV Spin contamination: 0.000028 electrons Fermi level: -6.10314 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17593 0.27030 -6.17593 0.27030 0 344 -6.16439 0.25765 -6.16439 0.25765 0 345 -6.14827 0.23716 -6.14827 0.23716 0 346 -6.04348 0.07756 -6.04348 0.07756 1 343 -6.17087 0.26496 -6.17087 0.26496 1 344 -6.12580 0.20380 -6.12580 0.20380 1 345 -6.10894 0.17632 -6.10893 0.17631 1 346 -6.06690 0.10878 -6.06690 0.10878 Gap: 0.040 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00016 0.00268 -0.35894 1 O -0.00265 -0.00410 0.53527 2 O -0.45821 0.00668 -0.67587 3 O 0.45883 0.00722 -0.67535 4 O -0.00097 0.00558 -0.01541 5 O -0.00072 0.10994 0.49378 6 O -0.01469 0.01140 -0.02732 7 O 0.01423 0.00938 -0.02176 8 O 0.00070 0.04780 0.01809 9 O -0.00131 0.00602 0.01531 10 O -0.00604 0.01953 -0.01250 11 O 0.00253 0.02328 -0.01417 12 O 0.00124 0.00612 0.04199 13 O 0.00674 0.00553 0.00449 14 O -0.00065 0.00278 -0.30650 15 O -0.00270 -0.01707 0.52536 16 O -0.46208 -0.00562 -0.68255 17 O 0.46256 -0.00464 -0.68368 18 O -0.00215 0.00621 0.00121 19 O 0.00364 -0.03423 0.11262 20 O 0.00068 -0.01203 -0.04783 21 O -0.00112 -0.01396 -0.04833 22 O 0.00170 -0.04780 -0.02645 23 O 0.00224 0.01543 0.00116 24 O -0.02494 0.02590 -0.00016 25 O 0.01751 0.02833 0.00080 26 O -0.00639 0.02970 0.06046 27 O 0.02218 0.00464 0.01913 28 O 0.02254 -0.00505 0.01839 29 O 0.00006 -0.02571 -0.35774 30 O 0.00554 0.01854 0.53113 31 O -0.44997 -0.00313 -0.69246 32 O 0.45321 -0.00663 -0.69277 33 O 0.00142 0.02088 -0.00239 34 O -0.00504 -0.19411 0.42095 35 O -0.01725 -0.01031 -0.03266 36 O 0.01477 -0.00589 -0.03616 37 O -0.00914 -0.05740 -0.01050 38 O 0.00766 0.00594 0.00701 39 O 0.00596 0.01895 -0.01715 40 O 0.00053 0.01748 -0.01346 41 O -0.07498 -0.26153 0.05334 42 O 0.02140 0.00671 -0.00420 43 O 0.01834 0.03913 -0.03432 44 O -0.00149 0.00412 1.35877 45 O 0.00133 0.00163 1.35914 46 O 0.00756 -0.00122 1.35067 47 Ru -0.00109 0.00101 1.70608 48 Ru 0.00255 -0.02610 -2.31137 49 Ru 0.00583 -0.02541 0.41918 50 Ru -0.00030 -0.07960 -0.37338 51 Ru 0.00330 -0.01034 -0.03918 52 Ru 0.00123 0.00417 -0.00320 53 Ru -0.03987 -0.04988 0.02621 54 Ru -0.01502 -0.01153 -0.05233 55 Ru 0.00001 -0.00148 1.67628 56 Ru -0.00783 0.01574 -2.31069 57 Ru 0.01458 0.02159 0.44831 58 Ru 0.00061 0.12201 -0.32905 59 Ru 0.00168 -0.00352 -0.00136 60 Ru 0.00215 -0.03374 -0.00143 61 Ru -0.00818 -0.00670 0.06002 62 Ru -0.02676 0.12291 0.06833 63 Ru -0.00115 0.00648 1.71246 64 Ru -0.00909 0.01505 -2.28899 65 Ru -0.00693 -0.03758 0.45472 66 Ru 0.00915 -0.00317 -0.37859 67 Ru -0.00050 -0.04768 0.00613 68 Ru -0.00068 -0.03122 -0.01827 69 Ru -0.02123 -0.00128 0.02270 70 O 0.01450 -0.03868 -0.05845 71 O 0.00227 0.00328 -0.06310 72 O -0.00148 -0.00598 -0.08019 73 O 0.01601 0.00548 0.00161 74 Ni -0.00569 0.06310 -0.04217 75 H 0.03921 0.04591 -0.00349 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197454 -0.003253 20.182362 ( 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 0.001378 0.013241 23.328538 ( 0.0000, 0.0000, 0.0000) 9 O 3.202399 0.002540 22.682276 ( 0.0000, 0.0000, 0.0000) 10 O 1.242221 1.553795 21.410504 ( 0.0000, 0.0000, 0.0000) 11 O 5.152517 1.551517 21.409213 ( 0.0000, 0.0000, 0.0000) 12 O 0.014916 0.070931 25.827222 ( 0.0000, 0.0000, 0.0000) 13 O 4.424531 1.540322 24.672595 ( 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 3.198799 3.106277 20.180597 ( 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 -0.003325 3.069319 23.365233 ( 0.0000, 0.0000, 0.0000) 23 O 3.203332 3.086164 22.742597 ( 0.0000, 0.0000, 0.0000) 24 O 1.243592 4.648719 21.414159 ( 0.0000, 0.0000, 0.0000) 25 O 5.148989 4.649277 21.415519 ( 0.0000, 0.0000, 0.0000) 26 O 0.010381 3.112787 25.710372 ( 0.0000, 0.0000, 0.0000) 27 O 4.438130 4.701798 24.683899 ( 0.0000, 0.0000, 0.0000) 28 O 1.980267 4.686329 24.636439 ( 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 3.196375 6.208199 20.179030 ( 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 0.002402 6.141201 23.350037 ( 0.0000, 0.0000, 0.0000) 38 O 3.206889 6.193892 22.738070 ( 0.0000, 0.0000, 0.0000) 39 O 1.255998 7.755883 21.414223 ( 0.0000, 0.0000, 0.0000) 40 O 5.137998 7.755889 21.414879 ( 0.0000, 0.0000, 0.0000) 41 O -0.050181 6.291549 25.922541 ( 0.0000, 0.0000, 0.0000) 42 O 4.434997 7.818770 24.585183 ( 0.0000, 0.0000, 0.0000) 43 O 1.979328 7.828730 24.556640 ( 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 -0.000532 -0.023318 21.428004 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197250 1.547179 21.459935 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202274 0.012475 24.916478 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008726 1.500280 24.677640 ( 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 -0.002323 3.104036 21.402771 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193805 4.656318 21.467617 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205850 3.155498 24.846850 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013299 4.662325 24.616472 ( 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 -0.001569 6.213908 21.436755 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195798 7.767348 21.456296 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217914 6.296618 24.825211 ( 0.0000, 0.0000, 0.0000) 70 O 3.100893 6.254493 26.529629 ( 0.0000, 0.0000, 0.0000) 71 O 3.195048 3.077516 26.546459 ( 0.0000, 0.0000, 0.0000) 72 O 3.185190 -0.040431 26.604204 ( 0.0000, 0.0000, 0.0000) 73 O 1.985454 1.543949 24.665334 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.018478 7.832370 24.621285 ( 0.0000, 0.0000, 1.1000) 75 H 0.689735 6.318005 26.560733 ( 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 13:42:52 -2.99 +inf -537.539867 3 1 +0.0000 iter: 2 13:43:57 -1.84 -1.89 -573.715085 4 1 +0.0000 iter: 3 13:45:03 -2.19 -1.35 -536.251760 3 1 +0.0000 iter: 4 13:46:08 -2.78 -2.21 -535.583243 3 1 +0.0000 iter: 5 13:47:15 -2.93 -2.53 -535.448763 3 1 +0.0000 iter: 6 13:48:21 -4.03 -2.72 -535.404340 3 1 +0.0000 iter: 7 13:49:27 -4.38 -3.25 -535.396817 3 1 +0.0000 iter: 8 13:50:32 -4.86 -3.55 -535.396359 2 1 +0.0000 iter: 9 13:51:38 -5.23 -3.58 -535.398111 2 1 +0.0000 iter: 10 13:52:43 -5.52 -3.43 -535.395527 2 1 +0.0000 iter: 11 13:53:49 -5.75 -3.77 -535.395473 2 1 +0.0000 iter: 12 13:54:53 -5.89 -3.75 -535.395110 2 1 +0.0000 iter: 13 13:55:58 -6.09 -3.82 -535.395160 2 1 +0.0000 iter: 14 13:57:03 -5.95 -3.81 -535.394531 2 1 +0.0000 iter: 15 13:58:08 -6.34 -3.94 -535.394754 2 1 +0.0000 iter: 16 13:59:13 -6.24 -3.95 -535.394540 2 1 +0.0000 iter: 17 14:00:18 -5.99 -4.12 -535.394429 2 1 +0.0000 iter: 18 14:01:24 -6.21 -4.20 -535.394282 2 1 +0.0000 Converged after 18 iterations. Dipole moment: (-60.147912, -50.803603, -0.260655) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000013) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 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, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000004) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000011) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.416413 Potential: -564.018755 External: +0.000000 XC: -392.847523 Entropy (-ST): -0.450599 Local: +24.280882 -------------------------- Free energy: -535.619582 Extrapolated: -535.394282 Dipole-layer corrected work functions: 5.704819, 6.495624 eV Spin contamination: 0.000020 electrons Fermi level: -6.10022 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17414 0.27144 -6.17414 0.27144 0 344 -6.16005 0.25597 -6.16005 0.25597 0 345 -6.14648 0.23870 -6.14648 0.23869 0 346 -6.04041 0.07738 -6.04041 0.07738 1 343 -6.16607 0.26289 -6.16607 0.26289 1 344 -6.12348 0.20474 -6.12348 0.20474 1 345 -6.10522 0.17499 -6.10522 0.17499 1 346 -6.06407 0.10891 -6.06407 0.10891 Gap: 0.039 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00012 0.00364 -0.36331 1 O -0.00253 -0.00385 0.53190 2 O -0.46210 0.00653 -0.67231 3 O 0.46273 0.00711 -0.67182 4 O -0.00030 0.00094 -0.00134 5 O -0.00136 0.11167 0.48637 6 O -0.01617 0.01348 -0.03064 7 O 0.01570 0.01137 -0.02522 8 O 0.00293 -0.00140 -0.00870 9 O 0.00184 0.00103 0.00069 10 O 0.00811 0.00693 -0.02560 11 O -0.00732 0.00653 -0.02584 12 O -0.00346 0.00269 0.01552 13 O -0.00381 -0.00701 0.00880 14 O -0.00080 0.00201 -0.30967 15 O -0.00267 -0.01644 0.52195 16 O -0.46556 -0.00566 -0.67881 17 O 0.46604 -0.00467 -0.67988 18 O -0.00269 0.00522 -0.00913 19 O 0.00335 -0.02735 0.10203 20 O -0.00152 -0.01158 -0.04797 21 O 0.00085 -0.01330 -0.04902 22 O 0.00300 0.00608 0.00710 23 O 0.00266 0.00689 0.00016 24 O 0.00240 0.00088 -0.01133 25 O -0.00453 -0.00050 -0.01188 26 O 0.00358 -0.01531 -0.01373 27 O -0.00503 -0.01293 -0.01571 28 O -0.00000 -0.00411 -0.00709 29 O -0.00007 -0.02408 -0.36389 30 O 0.00558 0.01873 0.52604 31 O -0.45363 -0.00312 -0.68903 32 O 0.45695 -0.00667 -0.68932 33 O 0.00086 -0.00078 -0.00143 34 O -0.00486 -0.18526 0.41312 35 O -0.01772 -0.00997 -0.03867 36 O 0.01515 -0.00556 -0.04252 37 O 0.00077 -0.00482 -0.00244 38 O 0.00373 -0.00031 -0.00331 39 O -0.00123 0.00382 -0.00584 40 O 0.00404 0.00579 -0.00283 41 O -0.01334 0.03297 0.00441 42 O 0.02035 -0.00988 0.00622 43 O -0.02613 -0.01642 -0.00810 44 O -0.00148 0.00388 1.35027 45 O 0.00118 0.00179 1.34941 46 O 0.00758 -0.00179 1.34117 47 Ru -0.00113 0.00069 1.71039 48 Ru 0.00250 -0.02691 -2.32924 49 Ru 0.00575 -0.02442 0.40167 50 Ru -0.00043 -0.07804 -0.38361 51 Ru 0.00109 0.01087 -0.00088 52 Ru -0.00078 -0.00027 -0.00205 53 Ru -0.00219 -0.02217 -0.03947 54 Ru 0.00173 0.01637 0.00956 55 Ru -0.00000 -0.00152 1.68005 56 Ru -0.00769 0.01541 -2.32896 57 Ru 0.01459 0.02107 0.44481 58 Ru 0.00065 0.12085 -0.33986 59 Ru 0.00033 0.00647 -0.01187 60 Ru -0.00363 0.01408 -0.00228 61 Ru 0.00134 0.00082 -0.02629 62 Ru 0.01392 -0.03089 -0.04750 63 Ru -0.00116 0.00684 1.71677 64 Ru -0.00923 0.01573 -2.30722 65 Ru -0.00674 -0.03744 0.44686 66 Ru 0.00922 -0.00660 -0.38834 67 Ru 0.00152 0.01952 0.00098 68 Ru 0.00181 0.00469 0.00394 69 Ru -0.01110 0.02601 -0.04642 70 O -0.00830 -0.00730 -0.00487 71 O 0.00049 -0.00572 0.00388 72 O 0.00399 -0.00798 -0.01597 73 O 0.00228 -0.00317 0.00537 74 Ni -0.01299 -0.00876 0.03053 75 H 0.03618 0.01975 -0.00299 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197461 -0.003274 20.182341 ( 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 0.001407 0.012926 23.328451 ( 0.0000, 0.0000, 0.0000) 9 O 3.202407 0.002522 22.682326 ( 0.0000, 0.0000, 0.0000) 10 O 1.242321 1.553838 21.410206 ( 0.0000, 0.0000, 0.0000) 11 O 5.152415 1.551553 21.408918 ( 0.0000, 0.0000, 0.0000) 12 O 0.014914 0.070709 25.827223 ( 0.0000, 0.0000, 0.0000) 13 O 4.424525 1.540219 24.672841 ( 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 3.198774 3.106304 20.180518 ( 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 -0.003280 3.069313 23.365379 ( 0.0000, 0.0000, 0.0000) 23 O 3.203363 3.086223 22.742724 ( 0.0000, 0.0000, 0.0000) 24 O 1.243626 4.648710 21.414034 ( 0.0000, 0.0000, 0.0000) 25 O 5.148938 4.649254 21.415400 ( 0.0000, 0.0000, 0.0000) 26 O 0.010421 3.112647 25.710314 ( 0.0000, 0.0000, 0.0000) 27 O 4.438133 4.701652 24.683825 ( 0.0000, 0.0000, 0.0000) 28 O 1.980257 4.686283 24.636413 ( 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 3.196396 6.208161 20.179042 ( 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 0.002413 6.141193 23.349958 ( 0.0000, 0.0000, 0.0000) 38 O 3.206930 6.193817 22.738068 ( 0.0000, 0.0000, 0.0000) 39 O 1.256053 7.755878 21.414055 ( 0.0000, 0.0000, 0.0000) 40 O 5.137989 7.755905 21.414761 ( 0.0000, 0.0000, 0.0000) 41 O -0.050428 6.292461 25.922395 ( 0.0000, 0.0000, 0.0000) 42 O 4.435231 7.818629 24.585087 ( 0.0000, 0.0000, 0.0000) 43 O 1.978992 7.828524 24.556335 ( 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 -0.000503 -0.023353 21.427954 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197248 1.547174 21.459926 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202166 0.012077 24.915930 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008750 1.500491 24.677628 ( 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 -0.002320 3.104000 21.402670 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193748 4.656414 21.467636 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205846 3.155501 24.846577 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013450 4.662023 24.615840 ( 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 -0.001547 6.214057 21.436750 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195820 7.767326 21.456271 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217752 6.296950 24.824546 ( 0.0000, 0.0000, 0.0000) 70 O 3.100739 6.254430 26.529527 ( 0.0000, 0.0000, 0.0000) 71 O 3.195058 3.077454 26.546538 ( 0.0000, 0.0000, 0.0000) 72 O 3.185308 -0.040729 26.603904 ( 0.0000, 0.0000, 0.0000) 73 O 1.985435 1.543896 24.665545 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.018331 7.832505 24.621392 ( 0.0000, 0.0000, 1.1000) 75 H 0.690222 6.318858 26.560411 ( 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 14:04:19 -3.11 +inf -538.692264 3 1 +0.0000 iter: 2 14:05:24 -2.03 -1.89 -569.085102 4 1 -0.0000 iter: 3 14:06:29 -2.29 -1.38 -535.631438 4 1 +0.0000 iter: 4 14:07:34 -3.29 -2.51 -535.449358 3 1 +0.0000 iter: 5 14:08:39 -3.89 -2.87 -535.412669 3 1 +0.0000 iter: 6 14:09:44 -4.27 -3.13 -535.400166 3 1 +0.0000 iter: 7 14:10:49 -4.66 -3.28 -535.398880 3 1 +0.0000 iter: 8 14:11:55 -4.87 -3.53 -535.396457 2 1 +0.0000 iter: 9 14:13:02 -5.07 -3.64 -535.396282 2 1 +0.0000 iter: 10 14:14:08 -5.72 -3.73 -535.395408 2 1 +0.0000 iter: 11 14:15:13 -5.80 -3.78 -535.395547 2 1 +0.0000 iter: 12 14:16:18 -6.04 -3.85 -535.395331 2 1 +0.0000 iter: 13 14:17:23 -6.28 -3.94 -535.395386 2 1 +0.0000 iter: 14 14:18:28 -6.39 -3.95 -535.394875 2 1 +0.0000 iter: 15 14:19:33 -6.65 -3.98 -535.395154 2 1 +0.0000 iter: 16 14:20:39 -6.73 -4.10 -535.395044 2 1 +0.0000 Converged after 16 iterations. Dipole moment: (-60.144876, -50.710265, -0.262851) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000004) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000006) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.749126 Potential: -564.339176 External: +0.000000 XC: -392.864940 Entropy (-ST): -0.449408 Local: +24.284651 -------------------------- Free energy: -535.619748 Extrapolated: -535.395044 Dipole-layer corrected work functions: 5.705001, 6.502470 eV Spin contamination: 0.000012 electrons Fermi level: -6.10374 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17658 0.27035 -6.17658 0.27035 0 344 -6.16512 0.25781 -6.16512 0.25781 0 345 -6.14860 0.23680 -6.14860 0.23680 0 346 -6.04402 0.07749 -6.04402 0.07749 1 343 -6.17144 0.26494 -6.17144 0.26494 1 344 -6.12589 0.20300 -6.12589 0.20300 1 345 -6.10984 0.17683 -6.10984 0.17683 1 346 -6.06731 0.10851 -6.06731 0.10851 Gap: 0.041 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00026 0.00323 -0.35634 1 O -0.00245 -0.00372 0.53346 2 O -0.45995 0.00640 -0.67908 3 O 0.46057 0.00699 -0.67859 4 O -0.00029 -0.00223 0.00241 5 O -0.00123 0.11159 0.49147 6 O -0.01662 0.01308 -0.02512 7 O 0.01616 0.01100 -0.01971 8 O 0.00231 -0.01865 -0.00206 9 O 0.00006 -0.00148 -0.00048 10 O 0.00595 0.00632 -0.02106 11 O -0.00413 0.00520 -0.02122 12 O -0.00259 0.01619 -0.00068 13 O -0.00801 -0.01591 -0.00166 14 O -0.00071 0.00186 -0.30252 15 O -0.00269 -0.01650 0.52317 16 O -0.46363 -0.00560 -0.68544 17 O 0.46407 -0.00463 -0.68645 18 O -0.00220 0.00180 -0.00958 19 O 0.00351 -0.02827 0.11067 20 O -0.00206 -0.01159 -0.04314 21 O 0.00143 -0.01333 -0.04395 22 O 0.00257 0.02303 0.00420 23 O 0.00262 0.00227 0.00865 24 O 0.00448 -0.00831 -0.00888 25 O -0.00501 -0.01083 -0.00916 26 O 0.00164 -0.01309 0.00337 27 O -0.00132 -0.00677 -0.01258 28 O -0.00648 0.00126 -0.00964 29 O 0.00019 -0.02412 -0.35646 30 O 0.00569 0.01859 0.52815 31 O -0.45149 -0.00300 -0.69547 32 O 0.45479 -0.00657 -0.69574 33 O 0.00092 -0.00966 -0.00063 34 O -0.00469 -0.18780 0.42011 35 O -0.01787 -0.00999 -0.03291 36 O 0.01535 -0.00562 -0.03661 37 O -0.00102 0.00108 0.00117 38 O 0.00093 -0.00850 -0.00472 39 O 0.00079 -0.00042 -0.01129 40 O 0.00263 0.00167 -0.00798 41 O 0.00531 0.12589 -0.02224 42 O 0.00182 -0.01179 0.00523 43 O -0.02256 -0.02193 -0.00547 44 O -0.00139 0.00397 1.36288 45 O 0.00113 0.00169 1.36135 46 O 0.00730 -0.00179 1.35374 47 Ru -0.00110 0.00083 1.69338 48 Ru 0.00259 -0.02639 -2.31615 49 Ru 0.00583 -0.02473 0.41534 50 Ru -0.00044 -0.07809 -0.36740 51 Ru 0.00114 0.01261 -0.00731 52 Ru -0.00032 0.00125 -0.00280 53 Ru -0.00279 -0.00481 0.00105 54 Ru -0.00179 -0.02218 0.02277 55 Ru -0.00000 -0.00156 1.66334 56 Ru -0.00764 0.01579 -2.31495 57 Ru 0.01441 0.02197 0.45759 58 Ru 0.00058 0.12111 -0.32174 59 Ru 0.00012 0.00813 -0.01316 60 Ru -0.00018 0.00373 -0.00590 61 Ru 0.00168 -0.00209 0.02752 62 Ru 0.00439 0.00530 0.00929 63 Ru -0.00118 0.00685 1.69967 64 Ru -0.00917 0.01492 -2.29308 65 Ru -0.00683 -0.03717 0.45904 66 Ru 0.00913 -0.00650 -0.37265 67 Ru 0.00020 0.00577 -0.00544 68 Ru 0.00201 0.00259 -0.00394 69 Ru -0.00397 -0.00069 0.01174 70 O -0.00495 -0.01048 -0.02283 71 O 0.00011 -0.00262 -0.00508 72 O 0.00311 -0.01730 -0.02937 73 O -0.00025 -0.01059 -0.00567 74 Ni -0.01532 -0.00107 0.02193 75 H 0.01946 0.01841 -0.01980 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197676 -0.004251 20.182206 ( 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 0.002392 0.001759 23.325373 ( 0.0000, 0.0000, 0.0000) 9 O 3.202621 0.001624 22.682980 ( 0.0000, 0.0000, 0.0000) 10 O 1.245297 1.554369 21.401903 ( 0.0000, 0.0000, 0.0000) 11 O 5.149562 1.551631 21.400946 ( 0.0000, 0.0000, 0.0000) 12 O 0.014391 0.065739 25.826334 ( 0.0000, 0.0000, 0.0000) 13 O 4.423955 1.536190 24.679493 ( 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 3.198195 3.106435 20.177814 ( 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 -0.002125 3.070780 23.369860 ( 0.0000, 0.0000, 0.0000) 23 O 3.204211 3.087172 22.747128 ( 0.0000, 0.0000, 0.0000) 24 O 1.245009 4.647219 21.410312 ( 0.0000, 0.0000, 0.0000) 25 O 5.147156 4.647172 21.411841 ( 0.0000, 0.0000, 0.0000) 26 O 0.011440 3.108005 25.709074 ( 0.0000, 0.0000, 0.0000) 27 O 4.438370 4.697974 24.682377 ( 0.0000, 0.0000, 0.0000) 28 O 1.979504 4.685355 24.635849 ( 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 3.197148 6.205867 20.179366 ( 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 0.002783 6.142839 23.347859 ( 0.0000, 0.0000, 0.0000) 38 O 3.208030 6.190600 22.737119 ( 0.0000, 0.0000, 0.0000) 39 O 1.257591 7.755280 21.408704 ( 0.0000, 0.0000, 0.0000) 40 O 5.137773 7.756019 21.410978 ( 0.0000, 0.0000, 0.0000) 41 O -0.054979 6.331570 25.915343 ( 0.0000, 0.0000, 0.0000) 42 O 4.440323 7.814173 24.579980 ( 0.0000, 0.0000, 0.0000) 43 O 1.968965 7.821358 24.545845 ( 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 0.000369 -0.024126 21.426413 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197196 1.547240 21.459862 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198867 0.001317 24.900576 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009354 1.505652 24.677667 ( 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 -0.002266 3.102641 21.399791 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192213 4.658600 21.468203 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205877 3.155830 24.840054 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.017757 4.654141 24.599566 ( 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 -0.001006 6.218165 21.436312 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196502 7.766534 21.455577 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.213504 6.305449 24.806568 ( 0.0000, 0.0000, 0.0000) 70 O 3.096100 6.254084 26.526344 ( 0.0000, 0.0000, 0.0000) 71 O 3.195466 3.075621 26.549854 ( 0.0000, 0.0000, 0.0000) 72 O 3.188443 -0.052269 26.594930 ( 0.0000, 0.0000, 0.0000) 73 O 1.984720 1.541676 24.671062 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.013494 7.836540 24.623686 ( 0.0000, 0.0000, 1.1000) 75 H 0.703889 6.346571 26.549111 ( 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 14:23:33 -1.80 +inf -538.019711 3 1 +0.0000 iter: 2 14:24:38 -1.68 -1.83 -581.616666 4 1 +0.0000 iter: 3 14:25:43 -1.95 -1.33 -535.901532 4 1 +0.0000 iter: 4 14:26:48 -2.63 -2.28 -535.487750 3 1 +0.0000 iter: 5 14:27:53 -2.97 -2.61 -535.396780 3 1 +0.0000 iter: 6 14:28:58 -3.87 -2.94 -535.395305 3 1 +0.0000 iter: 7 14:30:04 -3.86 -2.98 -535.400799 3 1 +0.0000 iter: 8 14:31:10 -4.62 -2.82 -535.382127 3 1 +0.0000 iter: 9 14:32:15 -4.68 -3.14 -535.379568 3 1 +0.0000 iter: 10 14:33:21 -4.56 -3.14 -535.376268 2 1 +0.0000 iter: 11 14:34:26 -4.59 -3.25 -535.374438 3 1 +0.0000 iter: 12 14:35:31 -4.91 -3.35 -535.374911 2 1 +0.0000 iter: 13 14:36:36 -5.11 -3.27 -535.373046 2 1 +0.0000 iter: 14 14:37:41 -5.02 -3.41 -535.373077 2 1 +0.0000 iter: 15 14:38:46 -4.68 -3.40 -535.372104 2 1 +0.0000 iter: 16 14:39:52 -4.83 -3.55 -535.372396 2 1 +0.0000 iter: 17 14:40:57 -5.15 -3.52 -535.372429 2 1 +0.0000 iter: 18 14:42:03 -5.38 -3.45 -535.371854 2 1 +0.0000 iter: 19 14:43:09 -5.51 -3.64 -535.371897 2 1 +0.0000 iter: 20 14:44:14 -5.41 -3.59 -535.371759 2 1 +0.0000 iter: 21 14:45:19 -5.90 -3.73 -535.371740 2 1 +0.0000 iter: 22 14:46:25 -5.98 -3.68 -535.372025 2 1 +0.0000 iter: 23 14:47:30 -6.05 -3.76 -535.371761 2 1 +0.0000 iter: 24 14:48:36 -5.96 -3.88 -535.371881 2 1 +0.0000 iter: 25 14:49:42 -5.96 -3.82 -535.371646 2 1 +0.0000 iter: 26 14:50:48 -6.28 -3.98 -535.371731 2 1 +0.0000 iter: 27 14:51:54 -6.26 -3.92 -535.371542 2 1 +0.0000 iter: 28 14:53:00 -5.96 -4.08 -535.371595 2 1 -0.0000 iter: 29 14:54:05 -6.08 -4.11 -535.371507 2 1 -0.0000 Converged after 29 iterations. Dipole moment: (-60.141598, -47.659121, -0.287672) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000003) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000005) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +393.994631 Potential: -561.032732 External: +0.000000 XC: -392.421660 Entropy (-ST): -0.446529 Local: +24.311518 -------------------------- Free energy: -535.594772 Extrapolated: -535.371507 Dipole-layer corrected work functions: 5.706098, 6.578868 eV Spin contamination: 0.000012 electrons Fermi level: -6.14248 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.21642 0.27146 -6.21642 0.27146 0 344 -6.20400 0.25796 -6.20400 0.25796 0 345 -6.18830 0.23809 -6.18829 0.23809 0 346 -6.08252 0.07720 -6.08252 0.07720 1 343 -6.20991 0.26464 -6.20991 0.26464 1 344 -6.16650 0.20595 -6.16650 0.20595 1 345 -6.14832 0.17638 -6.14832 0.17638 1 346 -6.10757 0.11074 -6.10757 0.11074 Gap: 0.039 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00030 0.00434 -0.36323 1 O -0.00348 -0.00611 0.53815 2 O -0.45857 0.00638 -0.68150 3 O 0.45925 0.00702 -0.68103 4 O -0.00245 0.01415 -0.00406 5 O 0.00088 0.11219 0.45599 6 O -0.01489 0.01273 -0.02405 7 O 0.01390 0.00927 -0.01923 8 O -0.01495 0.18642 0.08339 9 O -0.00923 -0.00260 -0.00398 10 O -0.06475 0.00083 0.05850 11 O 0.06970 -0.00528 0.05129 12 O 0.00080 0.21768 -0.02973 13 O 0.03535 -0.02821 -0.05577 14 O -0.00088 0.00423 -0.30969 15 O -0.00248 -0.01736 0.52432 16 O -0.46298 -0.00569 -0.68731 17 O 0.46308 -0.00507 -0.68826 18 O -0.00262 0.00770 0.04746 19 O 0.00330 -0.03254 0.06545 20 O 0.00067 -0.01141 -0.04746 21 O -0.00048 -0.01183 -0.04671 22 O 0.01455 -0.07474 -0.17870 23 O -0.02375 -0.01904 -0.07266 24 O -0.06573 0.03609 0.04114 25 O 0.05565 0.04660 0.03771 26 O 0.00203 0.08833 -0.00466 27 O 0.05521 0.08444 -0.07260 28 O -0.02536 0.01471 -0.06638 29 O 0.00016 -0.02811 -0.36082 30 O 0.00462 0.01939 0.53178 31 O -0.45052 -0.00250 -0.69776 32 O 0.45364 -0.00604 -0.69791 33 O -0.00681 0.02479 -0.01943 34 O -0.00363 -0.18725 0.38924 35 O -0.01565 -0.01153 -0.03210 36 O 0.01347 -0.00724 -0.03527 37 O 0.00214 -0.01279 -0.04875 38 O -0.01912 0.03195 -0.02698 39 O 0.01107 0.02972 0.03497 40 O -0.00590 0.01926 0.03141 41 O 0.41676 -0.39161 0.31924 42 O -0.14534 0.05029 -0.05534 43 O 0.08941 0.12165 -0.01247 44 O -0.00232 0.00393 1.34703 45 O 0.00068 0.00308 1.34580 46 O 0.00659 -0.00164 1.33902 47 Ru -0.00111 0.00257 1.70724 48 Ru 0.00352 -0.02553 -2.32722 49 Ru 0.00695 -0.02539 0.41227 50 Ru 0.00049 -0.08492 -0.37519 51 Ru -0.01134 -0.01019 -0.07696 52 Ru 0.01094 0.01398 -0.05819 53 Ru 0.05911 0.24725 0.26477 54 Ru -0.04147 -0.41039 0.04610 55 Ru 0.00016 -0.00192 1.67605 56 Ru -0.00631 0.01477 -2.32625 57 Ru 0.01342 0.02179 0.45315 58 Ru 0.00002 0.12649 -0.32480 59 Ru -0.01136 0.05918 -0.02494 60 Ru 0.04306 -0.12051 -0.07411 61 Ru 0.02963 -0.06774 0.50009 62 Ru -0.16790 0.36211 0.35072 63 Ru -0.00096 0.00570 1.71410 64 Ru -0.00748 0.01609 -2.30183 65 Ru -0.00476 -0.04344 0.45031 66 Ru 0.00726 -0.00355 -0.37812 67 Ru -0.02044 -0.12566 -0.04708 68 Ru 0.01104 0.03034 -0.06857 69 Ru 0.05275 -0.33641 0.63661 70 O 0.01882 0.04732 -0.53709 71 O -0.00823 0.02382 -0.40950 72 O -0.03337 -0.05340 -0.26434 73 O -0.02280 -0.00967 -0.06632 74 Ni 0.03383 -0.01785 -0.12612 75 H -0.36004 0.04110 -0.31743 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197478 -0.003389 20.182281 ( 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 0.001601 0.011899 23.327924 ( 0.0000, 0.0000, 0.0000) 9 O 3.202465 0.002450 22.682411 ( 0.0000, 0.0000, 0.0000) 10 O 1.242738 1.553982 21.408739 ( 0.0000, 0.0000, 0.0000) 11 O 5.152022 1.551607 21.407501 ( 0.0000, 0.0000, 0.0000) 12 O 0.014688 0.070573 25.827484 ( 0.0000, 0.0000, 0.0000) 13 O 4.424376 1.539466 24.673731 ( 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 3.198661 3.106381 20.180036 ( 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 -0.003052 3.069471 23.365716 ( 0.0000, 0.0000, 0.0000) 23 O 3.203480 3.086376 22.743249 ( 0.0000, 0.0000, 0.0000) 24 O 1.243725 4.648549 21.413391 ( 0.0000, 0.0000, 0.0000) 25 O 5.148738 4.649005 21.414774 ( 0.0000, 0.0000, 0.0000) 26 O 0.010634 3.111971 25.709997 ( 0.0000, 0.0000, 0.0000) 27 O 4.438178 4.701126 24.683321 ( 0.0000, 0.0000, 0.0000) 28 O 1.980175 4.686119 24.636151 ( 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 3.196527 6.207782 20.179023 ( 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 0.002492 6.141236 23.349483 ( 0.0000, 0.0000, 0.0000) 38 O 3.207107 6.193351 22.737821 ( 0.0000, 0.0000, 0.0000) 39 O 1.256209 7.755913 21.413260 ( 0.0000, 0.0000, 0.0000) 40 O 5.138088 7.756055 21.414244 ( 0.0000, 0.0000, 0.0000) 41 O -0.050587 6.297670 25.921759 ( 0.0000, 0.0000, 0.0000) 42 O 4.435717 7.817887 24.584209 ( 0.0000, 0.0000, 0.0000) 43 O 1.977604 7.827449 24.554519 ( 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 -0.000381 -0.023189 21.427496 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197243 1.547210 21.459804 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201757 0.010740 24.913485 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008779 1.500843 24.677859 ( 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 -0.002328 3.103968 21.402043 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193556 4.656626 21.467564 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205957 3.155534 24.846033 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014049 4.660957 24.613599 ( 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 -0.001485 6.214680 21.436496 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195967 7.767302 21.456165 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217137 6.297941 24.822285 ( 0.0000, 0.0000, 0.0000) 70 O 3.099988 6.254393 26.528229 ( 0.0000, 0.0000, 0.0000) 71 O 3.195118 3.077133 26.546654 ( 0.0000, 0.0000, 0.0000) 72 O 3.185735 -0.042793 26.602043 ( 0.0000, 0.0000, 0.0000) 73 O 1.985376 1.543516 24.666205 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.017331 7.832683 24.621738 ( 0.0000, 0.0000, 1.1000) 75 H 0.692068 6.323903 26.557904 ( 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 14:57:02 -1.95 +inf -536.777076 2 1 -0.0000 iter: 2 14:58:07 -2.13 -2.06 -554.148980 3 1 +0.0000 iter: 3 14:59:13 -2.39 -1.46 -535.584454 3 1 +0.0000 iter: 4 15:00:19 -3.30 -2.52 -535.501774 3 1 +0.0000 iter: 5 15:01:25 -3.98 -2.63 -535.423909 3 1 +0.0000 iter: 6 15:02:29 -4.23 -2.93 -535.411665 3 1 +0.0000 iter: 7 15:03:35 -4.72 -3.00 -535.408099 3 1 +0.0000 iter: 8 15:04:40 -4.49 -3.07 -535.409143 3 1 +0.0000 iter: 9 15:05:45 -4.89 -3.04 -535.407215 2 1 +0.0000 iter: 10 15:06:51 -4.82 -3.01 -535.401024 3 1 +0.0000 iter: 11 15:07:56 -4.68 -3.26 -535.399791 3 1 +0.0000 iter: 12 15:09:01 -4.84 -3.24 -535.397512 2 1 +0.0000 iter: 13 15:10:07 -4.92 -3.42 -535.397966 3 1 +0.0000 iter: 14 15:11:13 -5.05 -3.34 -535.396390 3 1 -0.0000 iter: 15 15:12:19 -5.28 -3.53 -535.397960 2 1 -0.0000 iter: 16 15:13:24 -4.95 -3.38 -535.396267 3 1 -0.0000 iter: 17 15:14:30 -5.15 -3.71 -535.396138 2 1 -0.0000 iter: 18 15:15:35 -5.11 -3.76 -535.395919 2 1 -0.0000 iter: 19 15:16:41 -5.84 -3.56 -535.396180 2 1 -0.0000 iter: 20 15:17:47 -5.66 -3.76 -535.395783 2 1 +0.0000 iter: 21 15:18:52 -5.76 -3.89 -535.395788 2 1 +0.0000 iter: 22 15:19:58 -6.03 -3.94 -535.395704 2 1 +0.0000 iter: 23 15:21:03 -6.39 -3.95 -535.396147 2 1 +0.0000 iter: 24 15:22:08 -6.47 -3.79 -535.395754 2 1 +0.0000 iter: 25 15:23:13 -6.49 -4.00 -535.395772 2 1 +0.0000 iter: 26 15:24:19 -6.51 -4.00 -535.395656 2 1 +0.0000 Converged after 26 iterations. Dipole moment: (-60.170346, -50.358733, -0.264412) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000005) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.803942 Potential: -563.458920 External: +0.000000 XC: -392.807799 Entropy (-ST): -0.449552 Local: +24.291897 -------------------------- Free energy: -535.620432 Extrapolated: -535.395656 Dipole-layer corrected work functions: 5.704319, 6.506521 eV Spin contamination: 0.000014 electrons Fermi level: -6.10542 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17853 0.27062 -6.17853 0.27062 0 344 -6.16645 0.25739 -6.16645 0.25739 0 345 -6.15117 0.23801 -6.15117 0.23801 0 346 -6.04577 0.07757 -6.04577 0.07757 1 343 -6.17267 0.26443 -6.17267 0.26443 1 344 -6.12799 0.20366 -6.12799 0.20366 1 345 -6.11104 0.17602 -6.11104 0.17602 1 346 -6.06924 0.10887 -6.06924 0.10887 Gap: 0.040 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00020 0.00551 -0.36078 1 O -0.00274 -0.00412 0.53246 2 O -0.45994 0.00660 -0.67813 3 O 0.46060 0.00714 -0.67762 4 O 0.00069 -0.00454 0.00024 5 O -0.00128 0.11171 0.48350 6 O -0.01436 0.01299 -0.02643 7 O 0.01395 0.01074 -0.02131 8 O -0.00295 -0.09037 -0.00635 9 O 0.00082 -0.00151 0.03573 10 O 0.01015 0.00867 -0.03594 11 O -0.01032 0.00783 -0.03739 12 O -0.01225 -0.02994 0.00070 13 O 0.00709 -0.00609 0.01380 14 O -0.00077 0.00265 -0.30921 15 O -0.00284 -0.01655 0.51917 16 O -0.46343 -0.00576 -0.68479 17 O 0.46390 -0.00480 -0.68579 18 O -0.00327 -0.00701 -0.01793 19 O 0.00331 -0.02882 0.11714 20 O -0.00027 -0.01132 -0.04552 21 O -0.00028 -0.01314 -0.04647 22 O 0.00494 0.05825 0.06656 23 O 0.00288 -0.00062 0.03642 24 O 0.01675 -0.01003 -0.01897 25 O -0.01409 -0.01509 -0.01756 26 O -0.00113 -0.05586 -0.02647 27 O -0.00143 -0.03601 -0.01809 28 O -0.01920 -0.01488 -0.02339 29 O -0.00003 -0.02733 -0.36083 30 O 0.00539 0.01884 0.52683 31 O -0.45160 -0.00305 -0.69498 32 O 0.45484 -0.00664 -0.69521 33 O 0.00182 -0.01047 0.00340 34 O -0.00483 -0.18506 0.41117 35 O -0.01545 -0.00944 -0.03575 36 O 0.01305 -0.00487 -0.03970 37 O -0.00482 -0.01231 -0.02014 38 O 0.00582 -0.02252 0.02941 39 O -0.00294 -0.00196 -0.02093 40 O 0.00599 -0.00060 -0.01415 41 O -0.02267 0.36319 -0.11879 42 O 0.03327 -0.02025 -0.00057 43 O -0.02924 -0.03770 -0.02294 44 O -0.00142 0.00360 1.35870 45 O 0.00119 0.00195 1.35902 46 O 0.00763 -0.00149 1.35040 47 Ru -0.00113 0.00093 1.70996 48 Ru 0.00273 -0.02615 -2.32037 49 Ru 0.00606 -0.02443 0.40895 50 Ru -0.00031 -0.08112 -0.37691 51 Ru -0.00078 -0.01392 -0.01751 52 Ru 0.00188 0.00273 -0.02869 53 Ru 0.01657 0.04472 0.01914 54 Ru -0.00436 0.01712 0.05767 55 Ru 0.00008 -0.00171 1.67933 56 Ru -0.00755 0.01505 -2.31938 57 Ru 0.01413 0.02135 0.45847 58 Ru 0.00056 0.12336 -0.33267 59 Ru -0.00149 0.02385 -0.05279 60 Ru 0.00405 0.00655 -0.01090 61 Ru 0.00837 0.00100 0.00215 62 Ru -0.01626 -0.02534 -0.05689 63 Ru -0.00116 0.00706 1.71570 64 Ru -0.00887 0.01548 -2.29761 65 Ru -0.00585 -0.03981 0.45009 66 Ru 0.00861 -0.00614 -0.38488 67 Ru -0.00076 0.00821 -0.00747 68 Ru 0.00304 0.00182 -0.02099 69 Ru 0.00377 -0.02975 -0.00758 70 O -0.00271 -0.00582 -0.00003 71 O 0.00320 -0.00379 0.01041 72 O 0.00632 -0.02202 -0.03690 73 O -0.01769 -0.00319 0.00355 74 Ni -0.01395 -0.02028 0.05364 75 H 0.00212 0.03131 -0.02580 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197530 -0.003671 20.182092 ( 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 0.001835 0.009322 23.326944 ( 0.0000, 0.0000, 0.0000) 9 O 3.202553 0.002162 22.682930 ( 0.0000, 0.0000, 0.0000) 10 O 1.243463 1.554063 21.406310 ( 0.0000, 0.0000, 0.0000) 11 O 5.151319 1.551538 21.405167 ( 0.0000, 0.0000, 0.0000) 12 O 0.014249 0.069191 25.827375 ( 0.0000, 0.0000, 0.0000) 13 O 4.424470 1.538462 24.675719 ( 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 3.198487 3.106307 20.179304 ( 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 -0.002665 3.069568 23.366834 ( 0.0000, 0.0000, 0.0000) 23 O 3.203632 3.086561 22.744407 ( 0.0000, 0.0000, 0.0000) 24 O 1.243922 4.648303 21.412279 ( 0.0000, 0.0000, 0.0000) 25 O 5.148376 4.648607 21.413717 ( 0.0000, 0.0000, 0.0000) 26 O 0.010920 3.110513 25.709038 ( 0.0000, 0.0000, 0.0000) 27 O 4.438350 4.699994 24.682654 ( 0.0000, 0.0000, 0.0000) 28 O 1.979933 4.685655 24.635716 ( 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 3.196756 6.207247 20.179079 ( 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 0.002594 6.141164 23.348179 ( 0.0000, 0.0000, 0.0000) 38 O 3.207479 6.192426 22.737755 ( 0.0000, 0.0000, 0.0000) 39 O 1.256586 7.755823 21.411845 ( 0.0000, 0.0000, 0.0000) 40 O 5.138106 7.756131 21.413320 ( 0.0000, 0.0000, 0.0000) 41 O -0.051303 6.307837 25.919917 ( 0.0000, 0.0000, 0.0000) 42 O 4.437133 7.816770 24.582181 ( 0.0000, 0.0000, 0.0000) 43 O 1.975083 7.825833 24.550920 ( 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 -0.000190 -0.023691 21.426713 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197279 1.547288 21.459345 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201273 0.008844 24.909226 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008810 1.501969 24.677859 ( 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 -0.002367 3.103742 21.400802 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193288 4.656822 21.467563 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206203 3.155543 24.844656 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014649 4.659079 24.608779 ( 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 -0.001394 6.215410 21.436181 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196206 7.767012 21.455665 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216269 6.299278 24.817929 ( 0.0000, 0.0000, 0.0000) 70 O 3.098711 6.254788 26.526132 ( 0.0000, 0.0000, 0.0000) 71 O 3.195271 3.076567 26.546760 ( 0.0000, 0.0000, 0.0000) 72 O 3.186469 -0.046575 26.598804 ( 0.0000, 0.0000, 0.0000) 73 O 1.985036 1.543039 24.667751 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.015904 7.833303 24.621958 ( 0.0000, 0.0000, 1.1000) 75 H 0.694612 6.333610 26.553166 ( 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 15:27:15 -3.01 +inf -535.406732 3 1 +0.0000 iter: 2 15:28:21 -3.78 -3.04 -535.568374 2 1 +0.0000 iter: 3 15:29:26 -4.15 -2.48 -535.396611 3 1 +0.0000 iter: 4 15:30:31 -4.93 -3.42 -535.395910 3 1 +0.0000 iter: 5 15:31:36 -5.28 -3.57 -535.395259 2 1 +0.0000 iter: 6 15:32:41 -5.38 -3.77 -535.395392 2 1 +0.0000 iter: 7 15:33:46 -5.62 -3.52 -535.395487 2 1 -0.0000 iter: 8 15:34:51 -5.87 -3.70 -535.394871 2 1 -0.0000 iter: 9 15:35:56 -6.01 -3.94 -535.394872 2 1 -0.0000 iter: 10 15:37:01 -6.27 -3.99 -535.394917 2 1 -0.0000 iter: 11 15:38:06 -6.52 -3.94 -535.394675 2 1 -0.0000 iter: 12 15:39:12 -6.58 -3.81 -535.394762 2 1 -0.0000 iter: 13 15:40:17 -6.24 -4.07 -535.394602 2 1 -0.0000 Converged after 13 iterations. Dipole moment: (-60.148389, -49.547029, -0.270277) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000002) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000005) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.801318 Potential: -563.461692 External: +0.000000 XC: -392.800450 Entropy (-ST): -0.448573 Local: +24.290509 -------------------------- Free energy: -535.618888 Extrapolated: -535.394602 Dipole-layer corrected work functions: 5.705278, 6.525276 eV Spin contamination: 0.000011 electrons Fermi level: -6.11528 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18896 0.27121 -6.18896 0.27121 0 344 -6.17616 0.25722 -6.17616 0.25722 0 345 -6.16148 0.23863 -6.16148 0.23863 0 346 -6.05544 0.07735 -6.05544 0.07735 1 343 -6.18229 0.26417 -6.18229 0.26418 1 344 -6.13844 0.20459 -6.13844 0.20459 1 345 -6.12078 0.17584 -6.12078 0.17584 1 346 -6.07949 0.10945 -6.07949 0.10945 Gap: 0.040 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00028 0.00691 -0.36070 1 O -0.00276 -0.00479 0.53654 2 O -0.45945 0.00637 -0.67820 3 O 0.46015 0.00697 -0.67773 4 O 0.00048 -0.00612 0.00146 5 O -0.00066 0.10856 0.47188 6 O -0.01573 0.01247 -0.03061 7 O 0.01512 0.00975 -0.02562 8 O -0.00248 -0.00516 0.00104 9 O -0.00265 0.00072 0.03306 10 O -0.01861 0.00577 0.00212 11 O 0.01898 0.00364 -0.00171 12 O -0.00292 0.05906 -0.02441 13 O 0.01234 -0.02632 -0.01502 14 O -0.00070 0.00189 -0.30795 15 O -0.00265 -0.01656 0.52383 16 O -0.46329 -0.00558 -0.68443 17 O 0.46367 -0.00476 -0.68545 18 O -0.00292 -0.00075 0.00431 19 O 0.00268 -0.02714 0.10194 20 O -0.00097 -0.01141 -0.04849 21 O 0.00069 -0.01233 -0.04910 22 O 0.00540 0.01197 -0.03396 23 O -0.00354 -0.01229 0.00142 24 O -0.00700 0.00064 -0.00450 25 O 0.00416 -0.00207 -0.00387 26 O -0.00003 -0.00438 0.01583 27 O 0.01912 -0.00335 -0.02337 28 O -0.02014 0.00239 -0.01967 29 O 0.00009 -0.02805 -0.36007 30 O 0.00528 0.01862 0.52964 31 O -0.45117 -0.00283 -0.69476 32 O 0.45434 -0.00635 -0.69501 33 O 0.00114 -0.00091 -0.00081 34 O -0.00484 -0.18797 0.40388 35 O -0.01675 -0.01026 -0.03678 36 O 0.01445 -0.00599 -0.04008 37 O -0.00227 -0.02109 -0.02891 38 O 0.00115 -0.01438 0.00592 39 O 0.01043 0.00580 -0.01041 40 O -0.00333 0.00447 -0.00583 41 O 0.06170 0.16778 -0.04216 42 O -0.03976 -0.01019 -0.03319 43 O 0.01747 0.00001 -0.03842 44 O -0.00170 0.00321 1.35161 45 O 0.00101 0.00263 1.35148 46 O 0.00714 -0.00136 1.34308 47 Ru -0.00110 0.00139 1.70707 48 Ru 0.00281 -0.02592 -2.32302 49 Ru 0.00588 -0.02453 0.40181 50 Ru -0.00001 -0.08262 -0.38645 51 Ru -0.00114 0.02664 -0.00629 52 Ru 0.00167 0.00663 0.00321 53 Ru 0.00395 0.08667 0.07622 54 Ru -0.00702 -0.16274 0.00230 55 Ru 0.00010 -0.00183 1.67681 56 Ru -0.00731 0.01421 -2.32228 57 Ru 0.01395 0.02165 0.44312 58 Ru 0.00037 0.12623 -0.33563 59 Ru -0.00191 0.01870 0.00389 60 Ru 0.01486 -0.03686 -0.02238 61 Ru -0.00058 -0.01834 0.13858 62 Ru -0.04826 0.14635 0.18165 63 Ru -0.00106 0.00673 1.71307 64 Ru -0.00852 0.01641 -2.30058 65 Ru -0.00599 -0.03967 0.44681 66 Ru 0.00822 -0.00596 -0.39054 67 Ru -0.00489 -0.04696 -0.02353 68 Ru 0.00028 0.01352 -0.01585 69 Ru 0.01822 -0.11434 0.17812 70 O -0.01230 0.00175 -0.13947 71 O -0.00150 0.00619 -0.08637 72 O -0.01454 -0.06318 -0.09814 73 O -0.01522 -0.02356 -0.02122 74 Ni 0.01038 0.00402 -0.03662 75 H -0.01156 0.07078 -0.06797 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197554 -0.004084 20.181915 ( 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 0.002080 0.009165 23.325709 ( 0.0000, 0.0000, 0.0000) 9 O 3.202692 0.001978 22.683566 ( 0.0000, 0.0000, 0.0000) 10 O 1.243660 1.553796 21.405080 ( 0.0000, 0.0000, 0.0000) 11 O 5.151091 1.551129 21.404052 ( 0.0000, 0.0000, 0.0000) 12 O 0.013533 0.068463 25.826886 ( 0.0000, 0.0000, 0.0000) 13 O 4.424684 1.537905 24.676732 ( 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 3.198432 3.106042 20.178998 ( 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 -0.002450 3.068687 23.366591 ( 0.0000, 0.0000, 0.0000) 23 O 3.203606 3.086321 22.744893 ( 0.0000, 0.0000, 0.0000) 24 O 1.243784 4.648192 21.411515 ( 0.0000, 0.0000, 0.0000) 25 O 5.148324 4.648396 21.413018 ( 0.0000, 0.0000, 0.0000) 26 O 0.011117 3.109784 25.708022 ( 0.0000, 0.0000, 0.0000) 27 O 4.438601 4.699326 24.682283 ( 0.0000, 0.0000, 0.0000) 28 O 1.979899 4.685368 24.635490 ( 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 3.196986 6.206861 20.179192 ( 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 0.002742 6.140129 23.346335 ( 0.0000, 0.0000, 0.0000) 38 O 3.207792 6.191596 22.737688 ( 0.0000, 0.0000, 0.0000) 39 O 1.256810 7.755724 21.411197 ( 0.0000, 0.0000, 0.0000) 40 O 5.138184 7.756111 21.413034 ( 0.0000, 0.0000, 0.0000) 41 O -0.051753 6.311839 25.917919 ( 0.0000, 0.0000, 0.0000) 42 O 4.437336 7.816183 24.579482 ( 0.0000, 0.0000, 0.0000) 43 O 1.974225 7.825298 24.547413 ( 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 -0.000113 -0.023774 21.426225 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197304 1.547137 21.459382 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201166 0.008973 24.906509 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008848 1.501448 24.677220 ( 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 -0.002421 3.103358 21.400490 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193294 4.656178 21.467581 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206450 3.155543 24.844346 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014877 4.658545 24.607272 ( 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 -0.001369 6.215235 21.435426 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196330 7.766751 21.455493 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216160 6.299151 24.816161 ( 0.0000, 0.0000, 0.0000) 70 O 3.097646 6.256072 26.523910 ( 0.0000, 0.0000, 0.0000) 71 O 3.195422 3.076100 26.546692 ( 0.0000, 0.0000, 0.0000) 72 O 3.186421 -0.050585 26.596268 ( 0.0000, 0.0000, 0.0000) 73 O 1.984807 1.542730 24.668482 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.014978 7.833087 24.620104 ( 0.0000, 0.0000, 1.1000) 75 H 0.695682 6.344618 26.548175 ( 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 15:43:03 -3.25 +inf -536.283207 3 1 -0.0000 iter: 2 15:44:07 -2.46 -2.16 -549.045534 3 1 -0.0000 iter: 3 15:45:12 -2.63 -1.51 -535.477601 3 1 -0.0000 iter: 4 15:46:17 -3.57 -2.72 -535.439051 3 1 -0.0000 iter: 5 15:47:22 -4.39 -2.85 -535.406841 2 1 -0.0000 iter: 6 15:48:27 -4.75 -3.24 -535.399782 3 1 -0.0000 iter: 7 15:49:32 -5.35 -3.24 -535.397954 2 1 -0.0000 iter: 8 15:50:38 -5.12 -3.40 -535.396442 2 1 -0.0000 iter: 9 15:51:44 -5.80 -3.73 -535.396157 2 1 -0.0000 iter: 10 15:52:48 -5.73 -3.53 -535.395762 2 1 -0.0000 iter: 11 15:53:54 -5.92 -3.88 -535.395319 2 1 -0.0000 iter: 12 15:55:00 -6.04 -3.97 -535.395325 2 1 +0.0000 iter: 13 15:56:05 -6.43 -3.98 -535.395047 2 1 +0.0000 iter: 14 15:57:11 -6.92 -4.03 -535.395366 2 1 +0.0000 Converged after 14 iterations. Dipole moment: (-60.111444, -49.096743, -0.272999) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000005) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.974100 Potential: -563.591290 External: +0.000000 XC: -392.848826 Entropy (-ST): -0.447103 Local: +24.294201 -------------------------- Free energy: -535.618918 Extrapolated: -535.395366 Dipole-layer corrected work functions: 5.703479, 6.531735 eV Spin contamination: 0.000009 electrons Fermi level: -6.11761 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19037 0.27027 -6.19037 0.27027 0 344 -6.17989 0.25885 -6.17989 0.25885 0 345 -6.16259 0.23697 -6.16259 0.23697 0 346 -6.05833 0.07802 -6.05833 0.07802 1 343 -6.18648 0.26619 -6.18648 0.26619 1 344 -6.13933 0.20232 -6.13933 0.20232 1 345 -6.12380 0.17698 -6.12380 0.17698 1 346 -6.08110 0.10839 -6.08110 0.10839 Gap: 0.041 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00020 0.00367 -0.35762 1 O -0.00273 -0.00499 0.53696 2 O -0.45884 0.00639 -0.67697 3 O 0.45955 0.00701 -0.67649 4 O 0.00026 -0.00974 0.00226 5 O -0.00053 0.10727 0.47375 6 O -0.01692 0.01263 -0.02464 7 O 0.01630 0.00992 -0.01950 8 O -0.00209 0.02285 0.02601 9 O -0.00272 0.01050 0.02572 10 O -0.02790 -0.00296 -0.00153 11 O 0.02652 -0.00825 -0.00444 12 O -0.00867 0.09036 -0.02594 13 O 0.01393 -0.03720 -0.02366 14 O -0.00072 0.00228 -0.30391 15 O -0.00245 -0.01654 0.52510 16 O -0.46288 -0.00559 -0.68286 17 O 0.46322 -0.00481 -0.68389 18 O -0.00176 0.00135 0.00894 19 O 0.00258 -0.02977 0.08986 20 O -0.00207 -0.01159 -0.04392 21 O 0.00182 -0.01246 -0.04393 22 O 0.00523 -0.01350 -0.08063 23 O -0.00670 -0.01778 -0.02045 24 O -0.01779 0.00416 -0.00505 25 O 0.00898 0.00238 -0.00310 26 O 0.00109 0.02236 0.00055 27 O 0.01905 0.01178 -0.03713 28 O -0.01396 0.00294 -0.03538 29 O 0.00007 -0.02682 -0.35690 30 O 0.00526 0.01910 0.53097 31 O -0.45056 -0.00280 -0.69302 32 O 0.45368 -0.00633 -0.69332 33 O 0.00214 0.00368 -0.00148 34 O -0.00492 -0.18934 0.40850 35 O -0.01766 -0.01062 -0.03201 36 O 0.01553 -0.00638 -0.03520 37 O -0.00073 -0.02040 -0.03597 38 O -0.00696 -0.01528 -0.01509 39 O 0.01818 0.00539 -0.00517 40 O -0.00907 0.00413 0.00095 41 O 0.09991 0.22061 -0.09688 42 O -0.03128 -0.02037 -0.05159 43 O 0.01530 0.00696 -0.04497 44 O -0.00166 0.00357 1.36141 45 O 0.00100 0.00247 1.36041 46 O 0.00702 -0.00131 1.35295 47 Ru -0.00112 0.00139 1.69961 48 Ru 0.00279 -0.02553 -2.30933 49 Ru 0.00589 -0.02508 0.41737 50 Ru 0.00017 -0.08045 -0.37056 51 Ru -0.00063 0.01635 -0.03051 52 Ru -0.00011 0.00897 -0.01854 53 Ru 0.00749 0.05434 0.12637 54 Ru -0.00800 -0.16176 0.07244 55 Ru 0.00010 -0.00179 1.66914 56 Ru -0.00727 0.01434 -2.30746 57 Ru 0.01344 0.02092 0.45723 58 Ru 0.00049 0.12229 -0.32247 59 Ru 0.00097 0.02875 -0.01641 60 Ru 0.01120 -0.02052 -0.03286 61 Ru -0.00767 -0.02219 0.18120 62 Ru -0.04531 0.14569 0.17528 63 Ru -0.00108 0.00673 1.70600 64 Ru -0.00839 0.01587 -2.28476 65 Ru -0.00560 -0.04088 0.45965 66 Ru 0.00792 -0.00411 -0.37667 67 Ru -0.00336 -0.03273 -0.01795 68 Ru 0.00164 0.01060 -0.01995 69 Ru 0.01440 -0.09062 0.20612 70 O -0.02097 0.04354 -0.16811 71 O -0.00186 0.00286 -0.10357 72 O -0.02250 -0.11506 -0.12259 73 O -0.00732 -0.02996 -0.03187 74 Ni 0.01483 0.01132 -0.03962 75 H 0.00822 0.09460 -0.06168 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197557 -0.004773 20.181184 ( 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 0.002626 0.013125 23.324670 ( 0.0000, 0.0000, 0.0000) 9 O 3.203058 0.003077 22.684904 ( 0.0000, 0.0000, 0.0000) 10 O 1.243085 1.552704 21.401728 ( 0.0000, 0.0000, 0.0000) 11 O 5.151359 1.549470 21.400913 ( 0.0000, 0.0000, 0.0000) 12 O 0.011331 0.072216 25.828689 ( 0.0000, 0.0000, 0.0000) 13 O 4.425384 1.535657 24.677845 ( 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 3.198304 3.106124 20.178304 ( 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 -0.001847 3.065023 23.361450 ( 0.0000, 0.0000, 0.0000) 23 O 3.203284 3.085508 22.743341 ( 0.0000, 0.0000, 0.0000) 24 O 1.242391 4.648833 21.409552 ( 0.0000, 0.0000, 0.0000) 25 O 5.148736 4.648931 21.411283 ( 0.0000, 0.0000, 0.0000) 26 O 0.011858 3.110109 25.704317 ( 0.0000, 0.0000, 0.0000) 27 O 4.438899 4.698641 24.679384 ( 0.0000, 0.0000, 0.0000) 28 O 1.980491 4.684397 24.633400 ( 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 3.197561 6.206869 20.178911 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.003214 6.137594 23.341755 ( 0.0000, 0.0000, 0.0000) 38 O 3.207938 6.190358 22.735944 ( 0.0000, 0.0000, 0.0000) 39 O 1.257536 7.756104 21.410533 ( 0.0000, 0.0000, 0.0000) 40 O 5.138357 7.756641 21.413326 ( 0.0000, 0.0000, 0.0000) 41 O -0.048219 6.323023 25.910213 ( 0.0000, 0.0000, 0.0000) 42 O 4.437459 7.813559 24.572743 ( 0.0000, 0.0000, 0.0000) 43 O 1.974290 7.824534 24.539466 ( 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 0.000060 -0.023004 21.423679 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197168 1.547895 21.457555 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201534 0.007239 24.903292 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009004 1.500671 24.680817 ( 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 -0.002300 3.103787 21.398369 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193053 4.656621 21.466476 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206313 3.155630 24.844634 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.015313 4.657290 24.604380 ( 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 -0.001236 6.216171 21.434387 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196652 7.766543 21.455314 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.215897 6.300294 24.813236 ( 0.0000, 0.0000, 0.0000) 70 O 3.094492 6.261387 26.516856 ( 0.0000, 0.0000, 0.0000) 71 O 3.195618 3.074931 26.545216 ( 0.0000, 0.0000, 0.0000) 72 O 3.185623 -0.062688 26.589297 ( 0.0000, 0.0000, 0.0000) 73 O 1.985177 1.541489 24.668753 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.013283 7.831257 24.617534 ( 0.0000, 0.0000, 1.1000) 75 H 0.700312 6.366451 26.539668 ( 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 16:00:07 -2.54 +inf -538.815497 2 1 +0.0000 iter: 2 16:01:14 -1.61 -1.78 -595.618186 35 1 +0.0000 iter: 3 16:02:20 -1.93 -1.30 -536.962784 36 1 +0.0000 iter: 4 16:03:27 -2.54 -2.08 -535.814824 3 1 +0.0000 iter: 5 16:04:34 -2.57 -2.37 -535.627298 3 1 +0.0000 iter: 6 16:05:41 -3.69 -2.41 -535.424602 3 1 +0.0000 iter: 7 16:06:47 -4.16 -2.96 -535.401316 3 1 +0.0000 iter: 8 16:07:54 -4.44 -3.33 -535.399291 2 1 +0.0000 iter: 9 16:09:01 -4.96 -3.33 -535.408152 3 1 +0.0000 iter: 10 16:10:08 -5.04 -3.11 -535.397675 3 1 +0.0000 iter: 11 16:11:16 -5.31 -3.42 -535.397075 3 1 +0.0000 iter: 12 16:12:23 -5.40 -3.55 -535.396642 2 1 +0.0000 iter: 13 16:13:29 -5.57 -3.57 -535.396398 2 1 +0.0000 iter: 14 16:14:36 -5.55 -3.57 -535.400352 3 1 +0.0000 iter: 15 16:15:43 -5.34 -3.17 -535.395944 2 1 +0.0000 iter: 16 16:16:50 -5.32 -3.65 -535.395675 2 1 +0.0000 iter: 17 16:17:56 -5.48 -3.75 -535.395415 2 1 +0.0000 iter: 18 16:19:03 -5.73 -3.86 -535.395156 2 1 +0.0000 iter: 19 16:20:10 -6.12 -3.68 -535.395293 2 1 +0.0000 iter: 20 16:21:17 -6.38 -3.95 -535.394969 2 1 +0.0000 iter: 21 16:22:24 -6.43 -4.20 -535.394971 2 1 +0.0000 Converged after 21 iterations. Dipole moment: (-60.338901, -48.502003, -0.266705) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000002) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000008) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.382839 Potential: -564.719989 External: +0.000000 XC: -393.114269 Entropy (-ST): -0.446574 Local: +24.279735 -------------------------- Free energy: -535.618258 Extrapolated: -535.394971 Dipole-layer corrected work functions: 5.702278, 6.511438 eV Spin contamination: 0.000014 electrons Fermi level: -6.10686 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18060 0.27126 -6.18060 0.27126 0 344 -6.16787 0.25737 -6.16787 0.25737 0 345 -6.15465 0.24077 -6.15465 0.24076 0 346 -6.04770 0.07816 -6.04770 0.07816 1 343 -6.17444 0.26480 -6.17444 0.26480 1 344 -6.12924 0.20336 -6.12924 0.20336 1 345 -6.11157 0.17451 -6.11157 0.17451 1 346 -6.06970 0.10744 -6.06970 0.10744 Gap: 0.040 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00031 0.00329 -0.35648 1 O -0.00281 -0.00552 0.53384 2 O -0.46192 0.00642 -0.67113 3 O 0.46273 0.00712 -0.67062 4 O 0.00097 0.00650 0.01480 5 O -0.00009 0.09254 0.43703 6 O -0.01691 0.01211 -0.02864 7 O 0.01630 0.00913 -0.02368 8 O -0.00223 -0.02444 0.04818 9 O -0.01015 -0.00330 -0.07028 10 O -0.00778 0.02218 0.02115 11 O 0.01289 0.02694 0.01560 12 O 0.02218 -0.01753 -0.00439 13 O -0.00491 0.00982 -0.01788 14 O -0.00078 0.00207 -0.30170 15 O -0.00245 -0.01644 0.52133 16 O -0.46569 -0.00557 -0.67721 17 O 0.46606 -0.00493 -0.67836 18 O -0.00142 0.00652 0.01230 19 O 0.00154 -0.02633 0.05479 20 O -0.00210 -0.01183 -0.04727 21 O 0.00188 -0.01169 -0.04653 22 O -0.00102 0.02576 0.00511 23 O 0.00013 -0.01440 -0.02931 24 O 0.02161 0.00024 0.00793 25 O -0.00478 0.00301 0.01040 26 O -0.00406 0.04571 0.06270 27 O 0.00542 0.04573 0.00492 28 O -0.02127 0.01408 -0.00502 29 O 0.00034 -0.02615 -0.35582 30 O 0.00494 0.01835 0.52623 31 O -0.45372 -0.00274 -0.68750 32 O 0.45680 -0.00628 -0.68779 33 O -0.00630 0.01126 -0.00417 34 O -0.00520 -0.18168 0.37946 35 O -0.01676 -0.01093 -0.03644 36 O 0.01484 -0.00724 -0.03943 37 O -0.00278 0.00575 0.05848 38 O -0.00901 0.01066 -0.02478 39 O 0.00242 0.01760 0.00690 40 O -0.00475 0.01161 0.00635 41 O -0.00126 -0.17178 0.11609 42 O -0.04010 0.01962 -0.01951 43 O -0.00835 0.03445 0.01656 44 O -0.00184 0.00349 1.35234 45 O 0.00109 0.00282 1.35289 46 O 0.00752 -0.00118 1.34553 47 Ru -0.00112 0.00123 1.72158 48 Ru 0.00280 -0.02533 -2.31820 49 Ru 0.00554 -0.02691 0.39839 50 Ru 0.00006 -0.07672 -0.39712 51 Ru 0.00187 -0.00134 0.01503 52 Ru 0.00176 -0.03469 0.02384 53 Ru 0.00117 0.07696 -0.09524 54 Ru -0.00161 -0.13157 -0.07397 55 Ru 0.00009 -0.00179 1.68975 56 Ru -0.00744 0.01408 -2.31722 57 Ru 0.01390 0.02045 0.43245 58 Ru 0.00052 0.12250 -0.34648 59 Ru -0.01482 -0.00334 -0.00348 60 Ru 0.00686 -0.05821 -0.02666 61 Ru 0.01603 -0.03183 0.05979 62 Ru -0.03664 0.17211 0.12945 63 Ru -0.00102 0.00702 1.72768 64 Ru -0.00844 0.01636 -2.29521 65 Ru -0.00518 -0.03995 0.44405 66 Ru 0.00731 -0.00392 -0.39761 67 Ru -0.00770 -0.04049 -0.04986 68 Ru 0.00352 0.03891 -0.01999 69 Ru 0.03938 -0.14819 -0.01761 70 O -0.00916 -0.01830 0.05389 71 O -0.00121 0.01756 -0.03237 72 O -0.00562 -0.00623 0.10146 73 O 0.00470 0.00142 -0.02088 74 Ni 0.04408 0.11461 -0.10829 75 H -0.02813 -0.00242 -0.05846 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197568 -0.004785 20.181529 ( 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 0.002489 0.012061 23.324979 ( 0.0000, 0.0000, 0.0000) 9 O 3.202923 0.002662 22.684247 ( 0.0000, 0.0000, 0.0000) 10 O 1.243138 1.552997 21.402876 ( 0.0000, 0.0000, 0.0000) 11 O 5.151403 1.549936 21.402002 ( 0.0000, 0.0000, 0.0000) 12 O 0.011788 0.070221 25.827471 ( 0.0000, 0.0000, 0.0000) 13 O 4.425423 1.536551 24.677508 ( 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 3.198356 3.105946 20.178777 ( 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 -0.002040 3.065394 23.362727 ( 0.0000, 0.0000, 0.0000) 23 O 3.203303 3.085413 22.743526 ( 0.0000, 0.0000, 0.0000) 24 O 1.242880 4.648653 21.410035 ( 0.0000, 0.0000, 0.0000) 25 O 5.148612 4.648787 21.411762 ( 0.0000, 0.0000, 0.0000) 26 O 0.011590 3.110397 25.705302 ( 0.0000, 0.0000, 0.0000) 27 O 4.438953 4.699103 24.680259 ( 0.0000, 0.0000, 0.0000) 28 O 1.980117 4.684724 24.633847 ( 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 3.197397 6.207004 20.179140 ( 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 0.003104 6.137593 23.342694 ( 0.0000, 0.0000, 0.0000) 38 O 3.207880 6.190514 22.736374 ( 0.0000, 0.0000, 0.0000) 39 O 1.257486 7.756044 21.410854 ( 0.0000, 0.0000, 0.0000) 40 O 5.138158 7.756480 21.413439 ( 0.0000, 0.0000, 0.0000) 41 O -0.049697 6.318140 25.912094 ( 0.0000, 0.0000, 0.0000) 42 O 4.437420 7.814539 24.573325 ( 0.0000, 0.0000, 0.0000) 43 O 1.973984 7.825317 24.540857 ( 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 0.000005 -0.023641 21.424628 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197233 1.547092 21.458258 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201720 0.009376 24.903291 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008970 1.499558 24.679208 ( 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 -0.002501 3.103540 21.398840 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193280 4.655640 21.466614 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206614 3.155271 24.845123 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014818 4.659088 24.606232 ( 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 -0.001346 6.215389 21.434031 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196610 7.766921 21.455112 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216649 6.298029 24.814030 ( 0.0000, 0.0000, 0.0000) 70 O 3.095051 6.260732 26.518990 ( 0.0000, 0.0000, 0.0000) 71 O 3.195621 3.075276 26.545470 ( 0.0000, 0.0000, 0.0000) 72 O 3.185501 -0.060677 26.591845 ( 0.0000, 0.0000, 0.0000) 73 O 1.984963 1.541907 24.668572 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.014211 7.832780 24.616050 ( 0.0000, 0.0000, 1.1000) 75 H 0.698316 6.364145 26.539951 ( 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 16:25:06 -3.44 +inf -535.460684 2 1 +0.0000 iter: 2 16:26:10 -3.45 -2.70 -536.471207 2 1 +0.0000 iter: 3 16:27:15 -3.63 -2.04 -535.401269 3 1 +0.0000 iter: 4 16:28:19 -4.36 -3.30 -535.398728 3 1 +0.0000 iter: 5 16:29:24 -4.89 -3.62 -535.398144 2 1 +0.0000 iter: 6 16:30:29 -5.34 -3.72 -535.397331 3 1 +0.0000 iter: 7 16:31:34 -5.42 -3.54 -535.397727 2 1 +0.0000 iter: 8 16:32:39 -6.10 -3.69 -535.397075 2 1 +0.0000 iter: 9 16:33:44 -6.23 -3.96 -535.397031 2 1 +0.0000 iter: 10 16:34:48 -6.24 -4.00 -535.397042 2 1 +0.0000 Converged after 10 iterations. Dipole moment: (-60.218598, -48.559455, -0.268139) |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, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 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, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000009) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.101101 Potential: -564.541583 External: +0.000000 XC: -393.044310 Entropy (-ST): -0.446210 Local: +24.310855 -------------------------- Free energy: -535.620147 Extrapolated: -535.397042 Dipole-layer corrected work functions: 5.705772, 6.519282 eV Spin contamination: 0.000013 electrons Fermi level: -6.11253 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18635 0.27134 -6.18635 0.27134 0 344 -6.17405 0.25797 -6.17405 0.25797 0 345 -6.15916 0.23920 -6.15916 0.23920 0 346 -6.05330 0.07807 -6.05330 0.07807 1 343 -6.18072 0.26546 -6.18072 0.26546 1 344 -6.13431 0.20240 -6.13431 0.20240 1 345 -6.11780 0.17544 -6.11780 0.17544 1 346 -6.07521 0.10721 -6.07521 0.10721 Gap: 0.041 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00029 0.00323 -0.36119 1 O -0.00271 -0.00545 0.53764 2 O -0.45873 0.00639 -0.68222 3 O 0.45946 0.00706 -0.68174 4 O 0.00123 0.00113 0.02431 5 O -0.00022 0.09817 0.44294 6 O -0.01468 0.01195 -0.02451 7 O 0.01399 0.00911 -0.01914 8 O -0.00086 -0.05739 0.08672 9 O -0.01054 0.00415 -0.07345 10 O -0.01226 0.03055 0.04409 11 O 0.01819 0.04171 0.03717 12 O 0.02576 -0.04795 -0.03440 13 O -0.02005 0.01251 -0.02357 14 O -0.00085 0.00309 -0.30778 15 O -0.00230 -0.01556 0.52533 16 O -0.46270 -0.00559 -0.68832 17 O 0.46310 -0.00486 -0.68939 18 O 0.00047 0.02369 0.02546 19 O 0.00207 -0.02900 0.06146 20 O -0.00000 -0.01147 -0.04455 21 O -0.00018 -0.01199 -0.04412 22 O -0.00293 -0.02598 -0.01532 23 O -0.00216 -0.00142 -0.03124 24 O 0.01775 0.00473 0.02237 25 O 0.00202 0.00746 0.02293 26 O -0.00553 0.06349 0.09902 27 O -0.01007 0.10237 0.00873 28 O 0.00124 0.05591 0.00111 29 O -0.00021 -0.02778 -0.36130 30 O 0.00525 0.01823 0.52757 31 O -0.45037 -0.00279 -0.69859 32 O 0.45351 -0.00636 -0.69889 33 O -0.00715 0.02551 -0.00674 34 O -0.00523 -0.18689 0.39829 35 O -0.01436 -0.01099 -0.03332 36 O 0.01240 -0.00679 -0.03646 37 O -0.00310 -0.01134 0.08346 38 O -0.01143 0.02007 -0.00214 39 O 0.00780 0.02393 0.00910 40 O -0.01690 0.01394 0.00579 41 O 0.01069 -0.32063 0.12084 42 O -0.02987 0.04425 -0.01621 43 O -0.05943 0.05847 0.04121 44 O -0.00170 0.00350 1.35693 45 O 0.00111 0.00303 1.35622 46 O 0.00728 -0.00153 1.34896 47 Ru -0.00114 0.00115 1.69523 48 Ru 0.00266 -0.02532 -2.32227 49 Ru 0.00552 -0.02661 0.40523 50 Ru 0.00040 -0.08009 -0.38304 51 Ru 0.00221 0.03454 -0.03207 52 Ru -0.00410 0.01155 -0.00320 53 Ru -0.01236 -0.03211 -0.02298 54 Ru 0.00070 -0.08530 -0.00076 55 Ru 0.00010 -0.00192 1.66457 56 Ru -0.00765 0.01374 -2.32072 57 Ru 0.01345 0.02050 0.44027 58 Ru 0.00095 0.12126 -0.33846 59 Ru 0.00098 -0.00135 0.00024 60 Ru -0.00267 -0.02098 -0.02162 61 Ru -0.00965 -0.01660 0.05577 62 Ru -0.01157 0.10654 0.07715 63 Ru -0.00104 0.00720 1.70136 64 Ru -0.00860 0.01642 -2.29869 65 Ru -0.00550 -0.03953 0.45085 66 Ru 0.00786 -0.00326 -0.38939 67 Ru -0.00142 -0.03027 -0.02922 68 Ru 0.00106 0.00353 -0.00628 69 Ru -0.00075 -0.03320 -0.00570 70 O -0.01007 0.01969 0.03070 71 O -0.00557 0.01916 -0.03928 72 O -0.00865 -0.00350 0.05818 73 O 0.02064 -0.00439 -0.02699 74 Ni 0.03495 0.05990 -0.05537 75 H -0.00178 -0.05758 -0.00222 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197639 -0.004764 20.184060 ( 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 0.001470 0.004229 23.327896 ( 0.0000, 0.0000, 0.0000) 9 O 3.201923 -0.000140 22.679376 ( 0.0000, 0.0000, 0.0000) 10 O 1.243482 1.555207 21.411482 ( 0.0000, 0.0000, 0.0000) 11 O 5.151767 1.553469 21.410174 ( 0.0000, 0.0000, 0.0000) 12 O 0.015276 0.056419 25.818839 ( 0.0000, 0.0000, 0.0000) 13 O 4.425305 1.542909 24.674675 ( 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 3.198766 3.104938 20.182215 ( 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 -0.003481 3.068023 23.371589 ( 0.0000, 0.0000, 0.0000) 23 O 3.203462 3.085000 22.744849 ( 0.0000, 0.0000, 0.0000) 24 O 1.246316 4.647346 21.413832 ( 0.0000, 0.0000, 0.0000) 25 O 5.147828 4.647755 21.415480 ( 0.0000, 0.0000, 0.0000) 26 O 0.009640 3.112777 25.713218 ( 0.0000, 0.0000, 0.0000) 27 O 4.439095 4.703101 24.686672 ( 0.0000, 0.0000, 0.0000) 28 O 1.977757 4.687549 24.637221 ( 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 3.196167 6.208037 20.180657 ( 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 0.002260 6.137968 23.350236 ( 0.0000, 0.0000, 0.0000) 38 O 3.207331 6.191916 22.739608 ( 0.0000, 0.0000, 0.0000) 39 O 1.257072 7.755632 21.413213 ( 0.0000, 0.0000, 0.0000) 40 O 5.136663 7.755318 21.414180 ( 0.0000, 0.0000, 0.0000) 41 O -0.059711 6.282006 25.926025 ( 0.0000, 0.0000, 0.0000) 42 O 4.436881 7.821778 24.578689 ( 0.0000, 0.0000, 0.0000) 43 O 1.971832 7.831018 24.552232 ( 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 -0.000393 -0.027592 21.430841 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197624 1.542124 21.462940 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202840 0.022998 24.905026 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008710 1.492576 24.668741 ( 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 -0.003712 3.101857 21.402397 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194753 4.649372 21.467705 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208386 3.153020 24.848642 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.011597 4.670958 24.619432 ( 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 -0.002063 6.210019 21.431993 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196244 7.769147 21.453891 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.221551 6.283602 24.820313 ( 0.0000, 0.0000, 0.0000) 70 O 3.099463 6.255678 26.534642 ( 0.0000, 0.0000, 0.0000) 71 O 3.195528 3.077883 26.547460 ( 0.0000, 0.0000, 0.0000) 72 O 3.184773 -0.044848 26.610164 ( 0.0000, 0.0000, 0.0000) 73 O 1.983752 1.544838 24.666930 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.020658 7.842778 24.607144 ( 0.0000, 0.0000, 1.1000) 75 H 0.684174 6.342999 26.544361 ( 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 16:37:42 -1.74 +inf -538.603049 3 1 +0.0000 iter: 2 16:38:47 -1.58 -1.80 -592.871334 4 1 +0.0000 iter: 3 16:39:51 -1.81 -1.30 -536.018108 36 1 +0.0000 iter: 4 16:40:56 -2.49 -2.24 -535.498868 3 1 +0.0000 iter: 5 16:42:01 -2.85 -2.58 -535.392238 3 1 +0.0000 iter: 6 16:43:06 -3.59 -2.91 -535.386754 3 1 +0.0000 iter: 7 16:44:10 -3.92 -2.98 -535.385013 3 1 +0.0000 iter: 8 16:45:15 -3.96 -2.94 -535.429238 2 1 +0.0000 iter: 9 16:46:20 -4.42 -2.64 -535.372357 3 1 +0.0000 iter: 10 16:47:25 -4.50 -3.15 -535.370423 3 1 +0.0000 iter: 11 16:48:30 -4.79 -3.17 -535.368432 3 1 +0.0000 iter: 12 16:49:34 -4.86 -3.26 -535.366778 3 1 +0.0000 iter: 13 16:50:39 -4.72 -3.32 -535.365567 2 1 +0.0000 iter: 14 16:51:44 -4.71 -3.40 -535.368141 3 1 +0.0000 iter: 15 16:52:48 -4.97 -3.24 -535.364452 2 1 +0.0000 iter: 16 16:53:54 -5.01 -3.46 -535.364455 3 1 +0.0000 iter: 17 16:54:58 -4.76 -3.56 -535.363972 3 1 +0.0000 iter: 18 16:56:04 -4.98 -3.64 -535.364871 2 1 +0.0000 iter: 19 16:57:08 -5.40 -3.55 -535.363919 2 1 +0.0000 iter: 20 16:58:14 -5.56 -3.56 -535.363876 2 1 +0.0000 iter: 21 16:59:19 -5.62 -3.72 -535.363832 2 1 +0.0000 iter: 22 17:00:24 -5.85 -3.71 -535.364031 2 1 +0.0000 iter: 23 17:01:28 -6.40 -3.81 -535.363824 2 1 -0.0000 iter: 24 17:02:34 -6.38 -3.78 -535.364004 2 1 -0.0000 iter: 25 17:03:38 -6.21 -3.87 -535.363902 2 1 -0.0000 iter: 26 17:04:44 -6.27 -3.90 -535.364033 2 1 -0.0000 iter: 27 17:05:49 -6.45 -3.91 -535.363742 2 1 -0.0000 iter: 28 17:06:54 -6.41 -3.85 -535.363828 2 1 -0.0000 iter: 29 17:07:59 -6.16 -3.99 -535.363739 2 1 -0.0000 iter: 30 17:09:05 -5.94 -4.02 -535.363878 2 1 -0.0000 iter: 31 17:10:09 -6.20 -4.07 -535.363605 2 1 -0.0000 Converged after 31 iterations. Dipole moment: (-59.451584, -48.946609, -0.279742) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000013) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 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, 0.000000) 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, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000002) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000007) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, -0.000002) 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, 0.000010) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +393.901790 Potential: -560.910219 External: +0.000000 XC: -392.447945 Entropy (-ST): -0.449354 Local: +24.317445 -------------------------- Free energy: -535.588282 Extrapolated: -535.363605 Dipole-layer corrected work functions: 5.706479, 6.555191 eV Spin contamination: 0.000018 electrons Fermi level: -6.13084 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.20819 0.27483 -6.20819 0.27483 0 344 -6.19142 0.25687 -6.19142 0.25687 0 345 -6.17321 0.23335 -6.17321 0.23334 0 346 -6.07065 0.07694 -6.07065 0.07694 1 343 -6.19781 0.26414 -6.19781 0.26414 1 344 -6.15252 0.20225 -6.15252 0.20225 1 345 -6.13552 0.17448 -6.13552 0.17448 1 346 -6.09456 0.10873 -6.09456 0.10873 Gap: 0.039 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00024 0.00797 -0.35672 1 O -0.00230 -0.00459 0.54040 2 O -0.45941 0.00626 -0.68238 3 O 0.45979 0.00688 -0.68187 4 O 0.00164 0.00862 -0.06628 5 O -0.00217 0.11217 0.51502 6 O -0.01401 0.01198 -0.02993 7 O 0.01366 0.00921 -0.02415 8 O -0.00051 0.15087 -0.15629 9 O 0.01559 0.04489 0.13922 10 O -0.03344 -0.07308 -0.02146 11 O 0.01077 -0.08807 -0.01756 12 O -0.01692 0.20013 -0.01566 13 O 0.05060 -0.04198 -0.04615 14 O -0.00028 0.00039 -0.30638 15 O -0.00276 -0.01306 0.53073 16 O -0.46338 -0.00541 -0.68891 17 O 0.46399 -0.00408 -0.69015 18 O 0.00206 -0.04658 -0.05872 19 O -0.00117 -0.02587 0.11337 20 O -0.00246 -0.01118 -0.04393 21 O 0.00188 -0.01273 -0.04609 22 O -0.00860 0.08747 -0.13451 23 O 0.01018 -0.03371 0.03132 24 O -0.06393 -0.04655 -0.02172 25 O 0.01719 -0.04189 -0.02378 26 O 0.00043 -0.02333 -0.14716 27 O -0.00591 -0.10040 -0.02224 28 O 0.10191 -0.08387 0.00836 29 O -0.00009 -0.02671 -0.36073 30 O 0.00637 0.01835 0.52362 31 O -0.45030 -0.00333 -0.69868 32 O 0.45385 -0.00684 -0.69901 33 O 0.01202 -0.03575 -0.01055 34 O -0.00691 -0.18934 0.39327 35 O -0.01741 -0.01254 -0.03479 36 O 0.01488 -0.00751 -0.03860 37 O -0.00922 0.06844 -0.11784 38 O 0.00657 -0.02082 -0.06977 39 O -0.02137 -0.06055 -0.02165 40 O 0.03799 -0.04783 -0.01830 41 O -0.26141 0.54866 -0.46621 42 O -0.06566 -0.10027 0.03857 43 O 0.25699 -0.08653 0.01876 44 O -0.00118 0.00258 1.33969 45 O 0.00160 0.00315 1.34006 46 O 0.00812 -0.00160 1.33121 47 Ru -0.00131 -0.00024 1.70884 48 Ru 0.00219 -0.02719 -2.33207 49 Ru 0.00545 -0.02186 0.39915 50 Ru 0.00025 -0.08496 -0.37553 51 Ru 0.00910 0.08693 -0.10982 52 Ru -0.01322 0.15745 -0.06502 53 Ru -0.09635 -0.43827 0.68213 54 Ru 0.00721 0.30142 0.22350 55 Ru 0.00001 -0.00112 1.67981 56 Ru -0.00866 0.01325 -2.32653 57 Ru 0.01427 0.01835 0.45390 58 Ru 0.00179 0.11692 -0.34106 59 Ru 0.05739 0.05803 0.06534 60 Ru -0.02738 0.14709 0.01725 61 Ru -0.10465 0.08597 -0.04707 62 Ru 0.06955 -0.37984 0.07936 63 Ru -0.00137 0.00672 1.71387 64 Ru -0.00983 0.01730 -2.30543 65 Ru -0.00850 -0.03899 0.46479 66 Ru 0.01061 0.00859 -0.38501 67 Ru 0.03372 0.06502 0.07537 68 Ru -0.02054 -0.15355 0.02655 69 Ru -0.16503 0.39852 0.33976 70 O 0.01020 -0.01434 -0.42675 71 O 0.00370 0.00518 0.04270 72 O 0.01154 0.01043 -0.76477 73 O 0.01755 -0.00474 -0.04007 74 Ni -0.14110 -0.32292 0.22700 75 H 0.34588 -0.02088 0.25310 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197593 -0.004605 20.182106 ( 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 0.002228 0.010998 23.325659 ( 0.0000, 0.0000, 0.0000) 9 O 3.202648 0.002167 22.682508 ( 0.0000, 0.0000, 0.0000) 10 O 1.242994 1.553444 21.405297 ( 0.0000, 0.0000, 0.0000) 11 O 5.151691 1.550711 21.404271 ( 0.0000, 0.0000, 0.0000) 12 O 0.012791 0.067407 25.825550 ( 0.0000, 0.0000, 0.0000) 13 O 4.425418 1.538294 24.676221 ( 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 3.198475 3.105615 20.179490 ( 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 -0.002499 3.066858 23.364569 ( 0.0000, 0.0000, 0.0000) 23 O 3.203367 3.084983 22.743409 ( 0.0000, 0.0000, 0.0000) 24 O 1.243810 4.648151 21.411026 ( 0.0000, 0.0000, 0.0000) 25 O 5.148409 4.648414 21.412755 ( 0.0000, 0.0000, 0.0000) 26 O 0.011075 3.111427 25.707113 ( 0.0000, 0.0000, 0.0000) 27 O 4.438853 4.700281 24.681844 ( 0.0000, 0.0000, 0.0000) 28 O 1.979713 4.685260 24.634655 ( 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 3.197059 6.207224 20.179383 ( 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 0.002857 6.137916 23.344970 ( 0.0000, 0.0000, 0.0000) 38 O 3.207639 6.191034 22.736584 ( 0.0000, 0.0000, 0.0000) 39 O 1.257100 7.755928 21.411704 ( 0.0000, 0.0000, 0.0000) 40 O 5.138052 7.756148 21.413853 ( 0.0000, 0.0000, 0.0000) 41 O -0.053003 6.307712 25.915408 ( 0.0000, 0.0000, 0.0000) 42 O 4.436423 7.816275 24.574707 ( 0.0000, 0.0000, 0.0000) 43 O 1.974631 7.826858 24.544249 ( 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 -0.000071 -0.024280 21.426040 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197299 1.545924 21.459552 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201859 0.012312 24.904710 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008970 1.497806 24.676621 ( 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 -0.002786 3.103213 21.399953 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193599 4.654049 21.466702 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206940 3.154770 24.845904 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014038 4.661921 24.610817 ( 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 -0.001494 6.214003 21.433133 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196479 7.767444 21.454872 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217851 6.294333 24.815949 ( 0.0000, 0.0000, 0.0000) 70 O 3.096164 6.259341 26.522880 ( 0.0000, 0.0000, 0.0000) 71 O 3.195608 3.076117 26.546262 ( 0.0000, 0.0000, 0.0000) 72 O 3.185198 -0.056469 26.595715 ( 0.0000, 0.0000, 0.0000) 73 O 1.984862 1.542796 24.667627 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.015811 7.834921 24.613370 ( 0.0000, 0.0000, 1.1000) 75 H 0.695215 6.358323 26.541399 ( 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 17:13:02 -1.98 +inf -540.331470 3 1 -0.0000 iter: 2 17:14:08 -1.73 -1.81 -580.397301 4 1 -0.0000 iter: 3 17:15:13 -1.97 -1.34 -535.861165 4 1 -0.0000 iter: 4 17:16:18 -2.98 -2.38 -535.569998 3 1 -0.0000 iter: 5 17:17:23 -3.50 -2.58 -535.458951 3 1 -0.0000 iter: 6 17:18:28 -3.73 -2.79 -535.410670 3 1 -0.0000 iter: 7 17:19:33 -4.26 -3.03 -535.408971 3 1 -0.0000 iter: 8 17:20:37 -4.31 -3.11 -535.403247 2 1 +0.0000 iter: 9 17:21:43 -4.57 -3.22 -535.403048 3 1 +0.0000 iter: 10 17:22:47 -4.99 -3.24 -535.401276 2 1 +0.0000 iter: 11 17:23:52 -5.09 -3.23 -535.400636 3 1 +0.0000 iter: 12 17:24:57 -5.02 -3.30 -535.399320 2 1 +0.0000 iter: 13 17:26:02 -5.08 -3.39 -535.399560 2 1 +0.0000 iter: 14 17:27:07 -5.08 -3.36 -535.398118 2 1 +0.0000 iter: 15 17:28:11 -5.34 -3.41 -535.398173 2 1 +0.0000 iter: 16 17:29:16 -5.14 -3.53 -535.397547 2 1 +0.0000 iter: 17 17:30:22 -5.13 -3.65 -535.397382 2 1 +0.0000 iter: 18 17:31:26 -5.15 -3.71 -535.397530 2 1 +0.0000 iter: 19 17:32:32 -5.67 -3.44 -535.397212 2 1 +0.0000 iter: 20 17:33:37 -5.73 -3.76 -535.396845 2 1 +0.0000 iter: 21 17:34:42 -5.57 -3.86 -535.396758 2 1 +0.0000 iter: 22 17:35:47 -5.93 -3.90 -535.396610 2 1 +0.0000 iter: 23 17:36:52 -6.48 -3.87 -535.397034 2 1 +0.0000 iter: 24 17:37:57 -6.53 -3.81 -535.396683 2 1 +0.0000 iter: 25 17:39:02 -6.34 -3.96 -535.396691 2 1 +0.0000 iter: 26 17:40:07 -6.47 -3.98 -535.396559 2 1 +0.0000 iter: 27 17:41:11 -6.82 -4.04 -535.396756 2 1 +0.0000 Converged after 27 iterations. Dipole moment: (-59.981890, -48.824169, -0.272201) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 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, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000002) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000007) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.927464 Potential: -563.504095 External: +0.000000 XC: -392.888816 Entropy (-ST): -0.447492 Local: +24.292437 -------------------------- Free energy: -535.620502 Extrapolated: -535.396756 Dipole-layer corrected work functions: 5.702202, 6.528037 eV Spin contamination: 0.000014 electrons Fermi level: -6.11512 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18895 0.27136 -6.18895 0.27136 0 344 -6.17719 0.25861 -6.17719 0.25861 0 345 -6.15985 0.23661 -6.15984 0.23661 0 346 -6.05604 0.07826 -6.05604 0.07826 1 343 -6.18399 0.26619 -6.18399 0.26619 1 344 -6.13623 0.20133 -6.13623 0.20133 1 345 -6.12062 0.17583 -6.12062 0.17583 1 346 -6.07784 0.10726 -6.07784 0.10726 Gap: 0.041 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00023 0.00281 -0.35746 1 O -0.00273 -0.00528 0.53533 2 O -0.46095 0.00647 -0.67587 3 O 0.46159 0.00717 -0.67529 4 O 0.00056 0.00045 0.01981 5 O -0.00040 0.09883 0.44926 6 O -0.01481 0.01172 -0.02848 7 O 0.01409 0.00885 -0.02281 8 O 0.00732 -0.04623 0.05046 9 O -0.00389 0.00628 -0.03058 10 O -0.01100 0.02157 0.03328 11 O 0.01433 0.02933 0.02943 12 O 0.02073 -0.04273 -0.06700 13 O -0.01557 -0.00459 -0.02059 14 O -0.00063 0.00364 -0.30528 15 O -0.00234 -0.01543 0.52281 16 O -0.46481 -0.00554 -0.68211 17 O 0.46527 -0.00474 -0.68324 18 O -0.00018 0.01404 0.02088 19 O 0.00112 -0.02966 0.06595 20 O -0.00116 -0.01176 -0.04577 21 O 0.00082 -0.01221 -0.04537 22 O -0.00289 -0.02863 -0.03647 23 O -0.00016 0.00592 -0.02023 24 O 0.00542 0.00122 0.01367 25 O 0.00303 0.00264 0.01333 26 O -0.00415 0.05004 0.08614 27 O -0.00761 0.07506 0.01811 28 O 0.01871 0.04286 0.01058 29 O -0.00016 -0.02717 -0.36066 30 O 0.00548 0.01866 0.52272 31 O -0.45224 -0.00304 -0.69240 32 O 0.45553 -0.00657 -0.69270 33 O -0.00466 0.01780 -0.00299 34 O -0.00514 -0.18765 0.39430 35 O -0.01568 -0.01150 -0.03433 36 O 0.01347 -0.00747 -0.03739 37 O 0.00151 -0.00128 0.04477 38 O -0.00592 0.00612 -0.00222 39 O 0.00307 0.01511 0.00240 40 O -0.00753 0.00992 -0.00076 41 O 0.01091 -0.30312 0.11004 42 O 0.00208 0.03897 -0.02640 43 O -0.06899 0.04496 0.00629 44 O -0.00173 0.00345 1.36609 45 O 0.00123 0.00258 1.36649 46 O 0.00781 -0.00121 1.35881 47 Ru -0.00113 0.00061 1.71393 48 Ru 0.00261 -0.02537 -2.31204 49 Ru 0.00556 -0.02653 0.39817 50 Ru 0.00027 -0.08078 -0.38818 51 Ru 0.00554 0.01424 -0.02989 52 Ru -0.00646 0.03448 -0.00959 53 Ru -0.02708 -0.07741 0.04892 54 Ru 0.00590 -0.01521 0.01627 55 Ru 0.00004 -0.00158 1.68345 56 Ru -0.00790 0.01418 -2.30907 57 Ru 0.01371 0.02224 0.43611 58 Ru 0.00113 0.11682 -0.34483 59 Ru 0.00663 -0.00031 0.01527 60 Ru -0.00877 -0.00536 -0.00929 61 Ru -0.01789 -0.01383 0.06231 62 Ru 0.00616 0.07057 0.12875 63 Ru -0.00113 0.00705 1.72039 64 Ru -0.00897 0.01573 -2.28761 65 Ru -0.00719 -0.03854 0.45278 66 Ru 0.00871 0.00349 -0.39323 67 Ru 0.00441 -0.01326 0.00221 68 Ru -0.00131 -0.00896 -0.00330 69 Ru -0.01766 -0.00154 0.04424 70 O 0.00256 -0.00123 -0.03538 71 O -0.00192 0.01593 -0.03818 72 O -0.00899 -0.00971 -0.03857 73 O 0.01611 -0.01334 -0.02017 74 Ni 0.00292 0.02679 -0.01604 75 H 0.04472 -0.05572 0.02296 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197604 -0.004512 20.182453 ( 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 0.002177 0.010394 23.325686 ( 0.0000, 0.0000, 0.0000) 9 O 3.202544 0.001909 22.681838 ( 0.0000, 0.0000, 0.0000) 10 O 1.242926 1.553701 21.406570 ( 0.0000, 0.0000, 0.0000) 11 O 5.151820 1.551134 21.405477 ( 0.0000, 0.0000, 0.0000) 12 O 0.013342 0.065626 25.824037 ( 0.0000, 0.0000, 0.0000) 13 O 4.425494 1.539140 24.675504 ( 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 3.198525 3.105331 20.179913 ( 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 -0.002756 3.067587 23.365462 ( 0.0000, 0.0000, 0.0000) 23 O 3.203435 3.084780 22.743407 ( 0.0000, 0.0000, 0.0000) 24 O 1.244282 4.647829 21.411473 ( 0.0000, 0.0000, 0.0000) 25 O 5.148276 4.648162 21.413207 ( 0.0000, 0.0000, 0.0000) 26 O 0.010797 3.112009 25.708168 ( 0.0000, 0.0000, 0.0000) 27 O 4.438847 4.700744 24.682872 ( 0.0000, 0.0000, 0.0000) 28 O 1.979608 4.685444 24.635199 ( 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 3.196878 6.207307 20.179601 ( 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 0.002771 6.138158 23.345950 ( 0.0000, 0.0000, 0.0000) 38 O 3.207540 6.191169 22.736669 ( 0.0000, 0.0000, 0.0000) 39 O 1.256850 7.755837 21.412096 ( 0.0000, 0.0000, 0.0000) 40 O 5.138074 7.755974 21.414011 ( 0.0000, 0.0000, 0.0000) 41 O -0.055002 6.301357 25.917566 ( 0.0000, 0.0000, 0.0000) 42 O 4.436192 7.817248 24.575222 ( 0.0000, 0.0000, 0.0000) 43 O 1.974739 7.827660 24.545725 ( 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 -0.000066 -0.024939 21.426957 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197314 1.545378 21.460300 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201796 0.013831 24.905851 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009043 1.497379 24.675186 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002940 3.103043 21.400704 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193726 4.653148 21.466825 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207122 3.154441 24.846371 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013768 4.663410 24.614324 ( 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 -0.001531 6.213407 21.432798 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196401 7.767792 21.454741 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.218495 6.292066 24.817343 ( 0.0000, 0.0000, 0.0000) 70 O 3.096866 6.258261 26.524608 ( 0.0000, 0.0000, 0.0000) 71 O 3.195644 3.076607 26.546840 ( 0.0000, 0.0000, 0.0000) 72 O 3.185008 -0.054257 26.597171 ( 0.0000, 0.0000, 0.0000) 73 O 1.984722 1.543222 24.667128 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.016433 7.836098 24.611895 ( 0.0000, 0.0000, 1.1000) 75 H 0.693899 6.355343 26.542101 ( 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 17:44:05 -2.90 +inf -539.815432 3 1 +0.0000 iter: 2 17:45:10 -1.51 -1.72 -614.956319 35 1 +0.0000 iter: 3 17:46:15 -1.86 -1.25 -537.188974 36 1 +0.0000 iter: 4 17:47:20 -2.48 -2.07 -535.906648 3 1 +0.0000 iter: 5 17:48:26 -2.48 -2.34 -535.677247 4 1 +0.0000 iter: 6 17:49:30 -3.53 -2.38 -535.426675 3 1 +0.0000 iter: 7 17:50:36 -3.99 -3.00 -535.403164 3 1 +0.0000 iter: 8 17:51:41 -4.18 -3.31 -535.399441 3 1 +0.0000 iter: 9 17:52:47 -4.81 -3.29 -535.406297 3 1 +0.0000 iter: 10 17:53:51 -4.88 -3.20 -535.397838 3 1 +0.0000 iter: 11 17:54:57 -5.07 -3.39 -535.396366 3 1 +0.0000 iter: 12 17:56:02 -5.37 -3.71 -535.396259 2 1 +0.0000 iter: 13 17:57:07 -5.80 -3.72 -535.395825 2 1 +0.0000 iter: 14 17:58:11 -5.91 -3.77 -535.396117 2 1 +0.0000 iter: 15 17:59:16 -6.25 -3.75 -535.395704 2 1 +0.0000 iter: 16 18:00:20 -6.27 -3.90 -535.395521 2 1 +0.0000 iter: 17 18:01:25 -6.13 -4.01 -535.395116 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-59.855116, -48.911763, -0.269608) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000011) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000012) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.601095 Potential: -564.195736 External: +0.000000 XC: -392.877960 Entropy (-ST): -0.447460 Local: +24.301216 -------------------------- Free energy: -535.618846 Extrapolated: -535.395116 Dipole-layer corrected work functions: 5.704191, 6.522160 eV Spin contamination: 0.000012 electrons Fermi level: -6.11318 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18861 0.27296 -6.18861 0.27296 0 344 -6.17412 0.25729 -6.17412 0.25729 0 345 -6.15889 0.23795 -6.15888 0.23795 0 346 -6.05342 0.07745 -6.05342 0.07745 1 343 -6.18055 0.26457 -6.18054 0.26457 1 344 -6.13527 0.20290 -6.13527 0.20290 1 345 -6.11814 0.17493 -6.11814 0.17493 1 346 -6.07631 0.10787 -6.07631 0.10787 Gap: 0.040 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00017 0.00304 -0.36507 1 O -0.00259 -0.00490 0.53225 2 O -0.46416 0.00631 -0.67024 3 O 0.46475 0.00699 -0.66972 4 O 0.00125 0.00504 -0.01396 5 O -0.00074 0.10415 0.47213 6 O -0.01551 0.01237 -0.02887 7 O 0.01501 0.00949 -0.02324 8 O 0.00038 0.00357 -0.00360 9 O 0.00179 0.01261 0.00045 10 O -0.02043 -0.00771 0.01435 11 O 0.01746 -0.00878 0.01116 12 O 0.00472 0.02467 -0.02782 13 O 0.00011 -0.00562 -0.03346 14 O -0.00062 0.00223 -0.31120 15 O -0.00248 -0.01483 0.52112 16 O -0.46777 -0.00539 -0.67649 17 O 0.46824 -0.00447 -0.67769 18 O 0.00117 -0.00611 -0.01215 19 O 0.00092 -0.02846 0.07788 20 O -0.00139 -0.01156 -0.04681 21 O 0.00103 -0.01249 -0.04758 22 O -0.00217 0.01891 -0.03564 23 O 0.00277 -0.00801 -0.00246 24 O -0.01311 -0.01044 0.00356 25 O 0.00773 -0.00696 0.00352 26 O -0.00083 0.00719 -0.00486 27 O -0.00485 0.00798 -0.00852 28 O 0.02708 -0.00595 -0.00560 29 O -0.00007 -0.02542 -0.36589 30 O 0.00565 0.01842 0.51960 31 O -0.45533 -0.00306 -0.68629 32 O 0.45870 -0.00659 -0.68669 33 O 0.00018 -0.00165 -0.00690 34 O -0.00551 -0.18680 0.38998 35 O -0.01677 -0.01168 -0.03633 36 O 0.01453 -0.00713 -0.03999 37 O -0.00358 0.03281 0.00911 38 O -0.00460 0.00587 -0.03382 39 O -0.00257 -0.01005 -0.00551 40 O 0.00390 -0.01077 -0.00536 41 O -0.00577 0.01353 -0.06308 42 O -0.02958 -0.01524 0.01888 43 O 0.05182 -0.01112 0.04164 44 O -0.00152 0.00339 1.36355 45 O 0.00131 0.00251 1.36320 46 O 0.00764 -0.00121 1.35524 47 Ru -0.00122 0.00053 1.70300 48 Ru 0.00264 -0.02619 -2.32240 49 Ru 0.00593 -0.02318 0.40336 50 Ru 0.00001 -0.07877 -0.38188 51 Ru -0.00011 0.05432 -0.06950 52 Ru -0.00476 0.05545 -0.04295 53 Ru -0.02134 -0.17340 0.12819 54 Ru -0.00498 0.07875 0.05919 55 Ru 0.00001 -0.00164 1.67341 56 Ru -0.00800 0.01433 -2.31930 57 Ru 0.01419 0.01800 0.44465 58 Ru 0.00092 0.11613 -0.34463 59 Ru 0.02021 0.02003 0.01224 60 Ru -0.00883 0.04929 -0.00912 61 Ru -0.03600 0.00974 0.02867 62 Ru 0.01572 -0.06232 -0.03265 63 Ru -0.00115 0.00698 1.70978 64 Ru -0.00931 0.01597 -2.29746 65 Ru -0.00651 -0.03991 0.45453 66 Ru 0.00860 0.00097 -0.39291 67 Ru 0.00837 -0.00247 0.03452 68 Ru -0.00372 -0.06065 0.00509 69 Ru -0.05306 0.16270 0.06731 70 O -0.01038 0.01281 -0.10683 71 O -0.00171 0.00701 -0.02793 72 O -0.00808 -0.01746 -0.16663 73 O 0.01470 0.00351 -0.03378 74 Ni -0.03667 -0.09592 0.06647 75 H 0.05379 -0.05482 0.03192 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197609 -0.004350 20.182266 ( 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 0.002252 0.011102 23.325550 ( 0.0000, 0.0000, 0.0000) 9 O 3.202592 0.002168 22.681707 ( 0.0000, 0.0000, 0.0000) 10 O 1.242693 1.553561 21.406331 ( 0.0000, 0.0000, 0.0000) 11 O 5.152003 1.550912 21.405211 ( 0.0000, 0.0000, 0.0000) 12 O 0.013301 0.066569 25.824465 ( 0.0000, 0.0000, 0.0000) 13 O 4.425467 1.538878 24.675175 ( 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 3.198508 3.105285 20.179597 ( 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 -0.002727 3.068199 23.364922 ( 0.0000, 0.0000, 0.0000) 23 O 3.203465 3.084616 22.743092 ( 0.0000, 0.0000, 0.0000) 24 O 1.244153 4.647788 21.411311 ( 0.0000, 0.0000, 0.0000) 25 O 5.148313 4.648156 21.413068 ( 0.0000, 0.0000, 0.0000) 26 O 0.010887 3.112072 25.707734 ( 0.0000, 0.0000, 0.0000) 27 O 4.438803 4.700540 24.682548 ( 0.0000, 0.0000, 0.0000) 28 O 1.979815 4.685093 24.634963 ( 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 3.196910 6.207185 20.179441 ( 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 0.002804 6.138563 23.345919 ( 0.0000, 0.0000, 0.0000) 38 O 3.207484 6.191203 22.735978 ( 0.0000, 0.0000, 0.0000) 39 O 1.256669 7.755829 21.412089 ( 0.0000, 0.0000, 0.0000) 40 O 5.138365 7.755991 21.414063 ( 0.0000, 0.0000, 0.0000) 41 O -0.054460 6.302186 25.917145 ( 0.0000, 0.0000, 0.0000) 42 O 4.435721 7.816786 24.575171 ( 0.0000, 0.0000, 0.0000) 43 O 1.975606 7.827329 24.545666 ( 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 -0.000050 -0.024560 21.426384 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197283 1.545661 21.459979 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201691 0.012629 24.905932 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009037 1.497987 24.675597 ( 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 -0.002859 3.103262 21.400631 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193615 4.653501 21.466583 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206957 3.154437 24.846475 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013925 4.663027 24.614148 ( 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 -0.001477 6.213564 21.432882 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196411 7.767588 21.454778 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.218183 6.293014 24.817238 ( 0.0000, 0.0000, 0.0000) 70 O 3.096623 6.258238 26.523746 ( 0.0000, 0.0000, 0.0000) 71 O 3.195659 3.076611 26.546692 ( 0.0000, 0.0000, 0.0000) 72 O 3.184929 -0.054964 26.596002 ( 0.0000, 0.0000, 0.0000) 73 O 1.984885 1.543210 24.666788 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.016009 7.835276 24.612232 ( 0.0000, 0.0000, 1.1000) 75 H 0.694645 6.355613 26.541817 ( 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 18:04:18 -3.53 +inf -536.407987 3 1 +0.0000 iter: 2 18:05:22 -2.43 -2.12 -550.980790 3 1 +0.0000 iter: 3 18:06:27 -2.57 -1.49 -535.478623 3 1 +0.0000 iter: 4 18:07:32 -3.42 -2.72 -535.443082 3 1 +0.0000 iter: 5 18:08:37 -4.28 -2.84 -535.406616 2 1 +0.0000 iter: 6 18:09:42 -4.70 -3.27 -535.401940 3 1 +0.0000 iter: 7 18:10:47 -5.24 -3.17 -535.398792 2 1 +0.0000 iter: 8 18:11:52 -5.00 -3.39 -535.397874 2 1 +0.0000 iter: 9 18:12:57 -5.72 -3.67 -535.397107 2 1 +0.0000 iter: 10 18:14:02 -5.75 -3.51 -535.396497 2 1 +0.0000 iter: 11 18:15:06 -5.84 -3.99 -535.396220 2 1 +0.0000 iter: 12 18:16:12 -6.11 -4.09 -535.396288 2 1 +0.0000 Converged after 12 iterations. Dipole moment: (-59.900698, -48.933682, -0.269034) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000021) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 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, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000005) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000002) 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, 0.000000) 69 Ru ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 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, 0.000016) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.024839 Potential: -563.585893 External: +0.000000 XC: -392.901187 Entropy (-ST): -0.447465 Local: +24.289686 -------------------------- Free energy: -535.620021 Extrapolated: -535.396288 Dipole-layer corrected work functions: 5.705084, 6.521308 eV Spin contamination: 0.000015 electrons Fermi level: -6.11320 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18737 0.27170 -6.18737 0.27170 0 344 -6.17480 0.25806 -6.17480 0.25806 0 345 -6.15821 0.23700 -6.15821 0.23700 0 346 -6.05399 0.07811 -6.05399 0.07811 1 343 -6.18147 0.26555 -6.18147 0.26555 1 344 -6.13443 0.20154 -6.13443 0.20153 1 345 -6.11880 0.17599 -6.11880 0.17599 1 346 -6.07618 0.10765 -6.07618 0.10764 Gap: 0.041 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00019 0.00410 -0.35500 1 O -0.00256 -0.00466 0.53647 2 O -0.45896 0.00631 -0.68103 3 O 0.45957 0.00701 -0.68050 4 O 0.00078 0.01323 -0.02221 5 O -0.00082 0.10395 0.48663 6 O -0.01624 0.01208 -0.02453 7 O 0.01576 0.00922 -0.01908 8 O -0.00031 0.04561 -0.00814 9 O 0.00344 0.01124 0.01374 10 O -0.02405 -0.01887 0.00171 11 O 0.01914 -0.02754 -0.00099 12 O 0.00185 0.09510 0.01357 13 O 0.01137 -0.01215 -0.02947 14 O -0.00056 0.00131 -0.30149 15 O -0.00254 -0.01526 0.52537 16 O -0.46278 -0.00558 -0.68712 17 O 0.46327 -0.00460 -0.68821 18 O 0.00018 -0.02028 -0.02224 19 O 0.00091 -0.02672 0.09085 20 O -0.00230 -0.01148 -0.04176 21 O 0.00201 -0.01238 -0.04247 22 O -0.00032 0.06203 -0.04153 23 O 0.00430 -0.01875 -0.00805 24 O -0.01601 -0.01518 -0.00409 25 O 0.00586 -0.01022 -0.00266 26 O 0.00018 -0.00958 -0.01291 27 O 0.00691 -0.02434 -0.01735 28 O 0.01884 -0.03441 -0.01324 29 O -0.00002 -0.02579 -0.35535 30 O 0.00567 0.01863 0.52726 31 O -0.45025 -0.00289 -0.69709 32 O 0.45356 -0.00651 -0.69739 33 O 0.00129 -0.01234 -0.00204 34 O -0.00562 -0.18666 0.39255 35 O -0.01782 -0.01160 -0.03102 36 O 0.01566 -0.00710 -0.03454 37 O -0.00404 0.04302 0.00514 38 O -0.00082 0.00268 -0.05495 39 O 0.00502 -0.01844 -0.00797 40 O 0.00245 -0.01627 -0.00457 41 O 0.00737 0.17817 -0.10619 42 O -0.06175 -0.04364 0.02735 43 O 0.11640 -0.03958 0.03904 44 O -0.00150 0.00334 1.35432 45 O 0.00119 0.00239 1.35411 46 O 0.00754 -0.00108 1.34617 47 Ru -0.00118 0.00046 1.69815 48 Ru 0.00261 -0.02600 -2.31751 49 Ru 0.00588 -0.02304 0.41165 50 Ru -0.00006 -0.07694 -0.37269 51 Ru -0.00003 0.04230 -0.04184 52 Ru -0.00173 0.03909 -0.02490 53 Ru -0.01742 -0.11366 0.12353 54 Ru -0.00592 0.02483 0.07243 55 Ru 0.00007 -0.00150 1.66817 56 Ru -0.00794 0.01442 -2.31413 57 Ru 0.01417 0.01838 0.45216 58 Ru 0.00072 0.11725 -0.33215 59 Ru 0.01426 0.01653 0.01155 60 Ru -0.00065 0.02899 -0.00783 61 Ru -0.02665 0.00716 0.04587 62 Ru 0.00471 -0.03720 0.01165 63 Ru -0.00118 0.00708 1.70442 64 Ru -0.00913 0.01573 -2.29249 65 Ru -0.00629 -0.04080 0.46130 66 Ru 0.00832 0.00038 -0.38221 67 Ru 0.00531 -0.00662 0.02440 68 Ru -0.00256 -0.04621 -0.00761 69 Ru -0.03446 0.10023 0.10861 70 O -0.01187 -0.00156 -0.12185 71 O -0.00002 0.00578 -0.02632 72 O -0.00757 -0.02967 -0.15707 73 O 0.00730 0.01051 -0.02855 74 Ni -0.03110 -0.07303 0.06194 75 H 0.05542 -0.03539 0.01658 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197707 -0.003655 20.181302 ( 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 0.002445 0.013123 23.323496 ( 0.0000, 0.0000, 0.0000) 9 O 3.202692 0.003018 22.680453 ( 0.0000, 0.0000, 0.0000) 10 O 1.241284 1.552756 21.406532 ( 0.0000, 0.0000, 0.0000) 11 O 5.153200 1.549882 21.405192 ( 0.0000, 0.0000, 0.0000) 12 O 0.013700 0.067576 25.822980 ( 0.0000, 0.0000, 0.0000) 13 O 4.425596 1.538447 24.672539 ( 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 3.198508 3.104428 20.178210 ( 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 -0.002881 3.072427 23.363668 ( 0.0000, 0.0000, 0.0000) 23 O 3.203705 3.083323 22.742249 ( 0.0000, 0.0000, 0.0000) 24 O 1.243816 4.646912 21.410940 ( 0.0000, 0.0000, 0.0000) 25 O 5.148441 4.647517 21.412830 ( 0.0000, 0.0000, 0.0000) 26 O 0.011045 3.112803 25.705079 ( 0.0000, 0.0000, 0.0000) 27 O 4.438688 4.699090 24.682191 ( 0.0000, 0.0000, 0.0000) 28 O 1.980660 4.683006 24.634364 ( 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 3.196925 6.206258 20.178751 ( 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 0.002806 6.141678 23.345656 ( 0.0000, 0.0000, 0.0000) 38 O 3.206940 6.191175 22.732226 ( 0.0000, 0.0000, 0.0000) 39 O 1.255139 7.755153 21.412148 ( 0.0000, 0.0000, 0.0000) 40 O 5.140243 7.755387 21.414140 ( 0.0000, 0.0000, 0.0000) 41 O -0.054636 6.302457 25.916045 ( 0.0000, 0.0000, 0.0000) 42 O 4.433411 7.815355 24.575552 ( 0.0000, 0.0000, 0.0000) 43 O 1.980501 7.826351 24.547001 ( 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 -0.000043 -0.023597 21.423242 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197197 1.546674 21.458545 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201150 0.006262 24.908203 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008837 1.502762 24.674244 ( 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 -0.002442 3.104358 21.401412 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193067 4.654865 21.465410 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206093 3.153982 24.847499 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014248 4.661604 24.615161 ( 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 -0.001173 6.213161 21.433371 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196322 7.765887 21.454807 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216795 6.297845 24.818113 ( 0.0000, 0.0000, 0.0000) 70 O 3.095957 6.256845 26.519895 ( 0.0000, 0.0000, 0.0000) 71 O 3.195791 3.077134 26.546481 ( 0.0000, 0.0000, 0.0000) 72 O 3.184377 -0.056340 26.588977 ( 0.0000, 0.0000, 0.0000) 73 O 1.985304 1.543595 24.664344 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.013826 7.830911 24.611916 ( 0.0000, 0.0000, 1.1000) 75 H 0.696192 6.355111 26.539607 ( 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 18:19:06 -2.77 +inf -536.013164 2 1 +0.0001 iter: 2 18:20:11 -2.43 -2.19 -544.517692 3 1 +0.0000 iter: 3 18:21:15 -2.64 -1.65 -535.542197 3 1 +0.0000 iter: 4 18:22:20 -3.17 -2.58 -535.414503 3 1 +0.0000 iter: 5 18:23:25 -3.70 -3.00 -535.400376 2 1 +0.0001 iter: 6 18:24:30 -4.35 -3.29 -535.397777 3 1 +0.0001 iter: 7 18:25:35 -4.61 -3.33 -535.396240 2 1 +0.0001 iter: 8 18:26:41 -5.43 -3.34 -535.395777 2 1 +0.0001 iter: 9 18:27:46 -5.41 -3.54 -535.394735 2 1 +0.0001 iter: 10 18:28:51 -5.44 -3.59 -535.394763 3 1 +0.0001 iter: 11 18:29:56 -5.77 -3.70 -535.394780 2 1 +0.0001 iter: 12 18:31:01 -6.38 -3.70 -535.394601 2 1 +0.0001 iter: 13 18:32:07 -6.00 -3.59 -535.394803 2 1 +0.0001 iter: 14 18:33:11 -5.80 -3.75 -535.394539 2 1 +0.0001 iter: 15 18:34:17 -5.85 -3.84 -535.394397 2 1 +0.0001 iter: 16 18:35:22 -6.07 -3.96 -535.394777 2 1 +0.0001 iter: 17 18:36:27 -6.07 -3.80 -535.394153 2 1 +0.0001 iter: 18 18:37:32 -6.31 -4.03 -535.394227 2 1 +0.0001 Converged after 18 iterations. Dipole moment: (-59.896976, -48.811690, -0.260039) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000069) 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, -0.000002) 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, 0.000001) 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, 0.000002) 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, -0.000000) 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, -0.000008) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, -0.000009) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000006) 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, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, 0.000006) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000002) 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, 0.000000) 69 Ru ( 0.000000, 0.000000, 0.000005) 70 O ( 0.000000, 0.000000, 0.000002) 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, 0.000041) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.792504 Potential: -565.010429 External: +0.000000 XC: -393.216700 Entropy (-ST): -0.448699 Local: +24.264747 -------------------------- Free energy: -535.618576 Extrapolated: -535.394227 Dipole-layer corrected work functions: 5.705349, 6.494286 eV Spin contamination: 0.000035 electrons Fermi level: -6.09982 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17306 0.27076 -6.17306 0.27075 0 344 -6.16000 0.25639 -6.16000 0.25639 0 345 -6.14666 0.23948 -6.14665 0.23947 0 346 -6.04046 0.07792 -6.04045 0.07792 1 343 -6.16641 0.26371 -6.16640 0.26371 1 344 -6.12235 0.20360 -6.12235 0.20359 1 345 -6.10491 0.17514 -6.10490 0.17514 1 346 -6.06375 0.10903 -6.06375 0.10903 Gap: 0.039 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00016 0.00429 -0.36098 1 O -0.00278 -0.00399 0.52962 2 O -0.46014 0.00635 -0.67796 3 O 0.46089 0.00706 -0.67738 4 O -0.00126 -0.00214 -0.00969 5 O 0.00033 0.10614 0.45339 6 O -0.01298 0.01128 -0.03412 7 O 0.01239 0.00840 -0.02815 8 O 0.00452 0.01122 0.02220 9 O 0.00256 -0.01903 -0.00628 10 O 0.01039 0.00680 -0.00631 11 O -0.00455 0.00392 -0.00813 12 O 0.00996 0.05234 -0.04327 13 O -0.03108 -0.02619 -0.01083 14 O -0.00062 0.00038 -0.30816 15 O -0.00263 -0.01651 0.51936 16 O -0.46380 -0.00579 -0.68437 17 O 0.46429 -0.00494 -0.68538 18 O -0.00104 -0.00526 -0.01236 19 O 0.00194 -0.02868 0.08676 20 O -0.00022 -0.01225 -0.04809 21 O -0.00012 -0.01310 -0.04848 22 O 0.00712 0.00005 -0.01160 23 O -0.00115 0.01074 -0.02099 24 O 0.00441 0.00809 -0.00014 25 O -0.00779 0.01063 -0.00064 26 O 0.00344 -0.00885 0.06216 27 O -0.01426 0.03011 -0.01591 28 O -0.00503 0.03093 -0.01071 29 O 0.00022 -0.02493 -0.36180 30 O 0.00540 0.01858 0.52711 31 O -0.45174 -0.00265 -0.69440 32 O 0.45500 -0.00633 -0.69467 33 O -0.00192 -0.00090 -0.01592 34 O -0.00427 -0.19178 0.38843 35 O -0.01738 -0.01070 -0.03506 36 O 0.01503 -0.00619 -0.03832 37 O 0.00437 0.03416 0.03401 38 O 0.00734 0.00044 0.00698 39 O 0.02968 0.00315 -0.01450 40 O -0.02651 0.00102 -0.01068 41 O 0.03115 0.06376 -0.01736 42 O 0.01280 -0.01875 -0.02018 43 O -0.05676 -0.02000 -0.02249 44 O -0.00169 0.00396 1.35101 45 O 0.00103 0.00246 1.35113 46 O 0.00755 -0.00123 1.34169 47 Ru -0.00110 0.00104 1.70689 48 Ru 0.00276 -0.02647 -2.32412 49 Ru 0.00591 -0.02575 0.39725 50 Ru -0.00009 -0.07261 -0.39154 51 Ru 0.00036 0.00240 0.03374 52 Ru 0.00192 0.00351 0.00112 53 Ru 0.02665 0.20393 -0.28909 54 Ru -0.00005 -0.17154 0.01072 55 Ru 0.00011 -0.00154 1.67564 56 Ru -0.00763 0.01589 -2.32326 57 Ru 0.01435 0.01828 0.43086 58 Ru 0.00019 0.11827 -0.34645 59 Ru -0.00711 -0.02888 -0.02607 60 Ru 0.01812 -0.05690 0.00211 61 Ru 0.02052 -0.02166 -0.05103 62 Ru -0.01578 0.08413 -0.07589 63 Ru -0.00110 0.00645 1.71294 64 Ru -0.00907 0.01486 -2.30052 65 Ru -0.00603 -0.04010 0.44120 66 Ru 0.00762 -0.00753 -0.39998 67 Ru -0.00630 -0.00819 0.01072 68 Ru 0.00486 0.04291 -0.03880 69 Ru 0.03304 -0.16945 -0.11178 70 O -0.02389 -0.02340 0.07091 71 O -0.00081 -0.00565 0.01888 72 O -0.00739 0.00955 0.23859 73 O 0.01697 -0.02036 -0.00834 74 Ni 0.01921 0.04643 0.00733 75 H 0.02574 -0.04188 -0.00193 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197673 -0.003822 20.181542 ( 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 0.002351 0.012173 23.324407 ( 0.0000, 0.0000, 0.0000) 9 O 3.202667 0.002603 22.681013 ( 0.0000, 0.0000, 0.0000) 10 O 1.241804 1.553184 21.406539 ( 0.0000, 0.0000, 0.0000) 11 O 5.152781 1.550378 21.405219 ( 0.0000, 0.0000, 0.0000) 12 O 0.013797 0.067693 25.823245 ( 0.0000, 0.0000, 0.0000) 13 O 4.425447 1.538466 24.673369 ( 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 3.198487 3.104695 20.178607 ( 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 -0.002769 3.071207 23.364303 ( 0.0000, 0.0000, 0.0000) 23 O 3.203648 3.083896 22.742517 ( 0.0000, 0.0000, 0.0000) 24 O 1.243982 4.647295 21.411142 ( 0.0000, 0.0000, 0.0000) 25 O 5.148329 4.647859 21.412966 ( 0.0000, 0.0000, 0.0000) 26 O 0.011003 3.112334 25.706525 ( 0.0000, 0.0000, 0.0000) 27 O 4.438673 4.699700 24.682167 ( 0.0000, 0.0000, 0.0000) 28 O 1.980334 4.683893 24.634529 ( 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 3.196879 6.206636 20.178904 ( 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 0.002801 6.141136 23.346240 ( 0.0000, 0.0000, 0.0000) 38 O 3.207194 6.191304 22.733643 ( 0.0000, 0.0000, 0.0000) 39 O 1.255931 7.755422 21.411965 ( 0.0000, 0.0000, 0.0000) 40 O 5.139337 7.755613 21.413952 ( 0.0000, 0.0000, 0.0000) 41 O -0.054526 6.303305 25.916439 ( 0.0000, 0.0000, 0.0000) 42 O 4.434278 7.815649 24.575802 ( 0.0000, 0.0000, 0.0000) 43 O 1.978562 7.826387 24.546908 ( 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 -0.000052 -0.023737 21.424565 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197240 1.546477 21.459005 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201387 0.009505 24.906085 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008890 1.500054 24.675101 ( 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 -0.002572 3.103960 21.401034 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193381 4.654214 21.465812 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206392 3.154019 24.846796 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014049 4.662417 24.614003 ( 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 -0.001300 6.213385 21.433491 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196366 7.766724 21.454553 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217182 6.295447 24.817648 ( 0.0000, 0.0000, 0.0000) 70 O 3.096054 6.256848 26.521327 ( 0.0000, 0.0000, 0.0000) 71 O 3.195710 3.076992 26.546498 ( 0.0000, 0.0000, 0.0000) 72 O 3.184600 -0.055190 26.592549 ( 0.0000, 0.0000, 0.0000) 73 O 1.985205 1.543402 24.665155 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.014767 7.832546 24.612779 ( 0.0000, 0.0000, 1.1000) 75 H 0.696146 6.353464 26.541131 ( 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 18:40:25 -3.38 +inf -535.484582 3 1 +0.0001 iter: 2 18:41:31 -3.38 -2.62 -536.709516 3 1 +0.0002 iter: 3 18:42:35 -3.61 -1.99 -535.404751 3 1 +0.0001 iter: 4 18:43:41 -4.27 -3.16 -535.398504 3 1 +0.0002 iter: 5 18:44:45 -4.87 -3.57 -535.397693 3 1 +0.0001 iter: 6 18:45:50 -5.10 -3.63 -535.396879 2 1 +0.0000 iter: 7 18:46:55 -5.82 -3.86 -535.396738 2 1 +0.0000 iter: 8 18:48:01 -5.84 -3.76 -535.397325 2 1 +0.0000 iter: 9 18:49:06 -6.25 -3.74 -535.396971 2 1 +0.0000 iter: 10 18:50:11 -6.37 -3.94 -535.396916 2 1 +0.0000 iter: 11 18:51:17 -6.19 -4.00 -535.396671 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-59.915162, -48.995023, -0.263775) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000027) 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, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000001) 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, 0.000003) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.637788 Potential: -565.002386 External: +0.000000 XC: -393.096452 Entropy (-ST): -0.449107 Local: +24.288933 -------------------------- Free energy: -535.621224 Extrapolated: -535.396671 Dipole-layer corrected work functions: 5.706787, 6.507059 eV Spin contamination: 0.000011 electrons Fermi level: -6.10692 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18147 0.27207 -6.18147 0.27208 0 344 -6.16637 0.25552 -6.16637 0.25552 0 345 -6.15418 0.24005 -6.15418 0.24005 0 346 -6.04739 0.07772 -6.04739 0.07772 1 343 -6.17265 0.26276 -6.17265 0.26276 1 344 -6.12989 0.20428 -6.12989 0.20428 1 345 -6.11142 0.17416 -6.11142 0.17416 1 346 -6.07088 0.10907 -6.07089 0.10908 Gap: 0.039 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00025 0.00473 -0.36144 1 O -0.00275 -0.00491 0.53337 2 O -0.46154 0.00636 -0.67920 3 O 0.46226 0.00702 -0.67866 4 O -0.00027 -0.02357 0.02062 5 O -0.00023 0.10499 0.44098 6 O -0.01382 0.01172 -0.02936 7 O 0.01334 0.00889 -0.02377 8 O 0.00174 -0.02406 0.05026 9 O 0.00169 -0.02600 0.05537 10 O 0.01902 0.02787 0.00162 11 O -0.01212 0.03222 0.00115 12 O 0.00881 0.04230 -0.04210 13 O -0.05525 -0.04854 0.02504 14 O -0.00079 0.00220 -0.30765 15 O -0.00245 -0.01563 0.52386 16 O -0.46511 -0.00563 -0.68542 17 O 0.46558 -0.00477 -0.68649 18 O -0.00017 0.02087 0.01301 19 O 0.00212 -0.02988 0.09286 20 O -0.00002 -0.01207 -0.04662 21 O -0.00031 -0.01302 -0.04686 22 O 0.00506 -0.02638 -0.00376 23 O -0.00497 0.04156 0.01049 24 O 0.00634 0.02810 0.00437 25 O -0.01499 0.02545 0.00228 26 O 0.00018 -0.02327 0.09596 27 O -0.03034 0.06960 0.00638 28 O 0.00099 0.07478 0.01006 29 O -0.00005 -0.02717 -0.36135 30 O 0.00570 0.01876 0.52580 31 O -0.45279 -0.00277 -0.69577 32 O 0.45608 -0.00645 -0.69603 33 O -0.00166 0.02268 -0.00821 34 O -0.00447 -0.18743 0.39671 35 O -0.01593 -0.01101 -0.03548 36 O 0.01367 -0.00653 -0.03898 37 O 0.00120 -0.05993 0.02020 38 O 0.00977 0.00367 0.09112 39 O 0.04374 0.01740 -0.00945 40 O -0.04957 0.01248 -0.00533 41 O 0.01200 0.04880 0.03004 42 O 0.05437 -0.01389 -0.00441 43 O -0.19327 -0.01839 -0.00531 44 O -0.00171 0.00368 1.34582 45 O 0.00110 0.00261 1.34575 46 O 0.00760 -0.00126 1.33690 47 Ru -0.00111 0.00105 1.70813 48 Ru 0.00262 -0.02676 -2.33545 49 Ru 0.00592 -0.02266 0.39764 50 Ru -0.00001 -0.07656 -0.38750 51 Ru -0.00124 0.01822 -0.01907 52 Ru -0.00238 0.02550 -0.03339 53 Ru 0.01066 0.00512 -0.14661 54 Ru 0.00160 0.00948 -0.00003 55 Ru 0.00009 -0.00166 1.67747 56 Ru -0.00785 0.01469 -2.33451 57 Ru 0.01382 0.01672 0.43387 58 Ru 0.00094 0.11892 -0.34394 59 Ru 0.00410 -0.01078 -0.00958 60 Ru 0.00013 -0.01393 -0.01312 61 Ru -0.00069 -0.01933 -0.00766 62 Ru 0.00016 0.00936 -0.01807 63 Ru -0.00111 0.00660 1.71446 64 Ru -0.00908 0.01624 -2.31186 65 Ru -0.00668 -0.04044 0.44279 66 Ru 0.00815 -0.00469 -0.39602 67 Ru 0.00102 -0.00980 0.00430 68 Ru -0.00007 -0.00932 -0.00795 69 Ru 0.00371 -0.01357 -0.07684 70 O -0.02009 0.04188 0.08159 71 O -0.00524 -0.00586 0.01085 72 O -0.00411 -0.03272 0.19716 73 O 0.02670 -0.05376 0.02369 74 Ni 0.00868 0.00404 0.02602 75 H 0.00381 -0.04334 0.00344 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197536 -0.005791 20.183774 ( 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 0.001884 0.005514 23.329789 ( 0.0000, 0.0000, 0.0000) 9 O 3.202567 0.000022 22.687172 ( 0.0000, 0.0000, 0.0000) 10 O 1.245356 1.556390 21.405019 ( 0.0000, 0.0000, 0.0000) 11 O 5.149793 1.554011 21.403946 ( 0.0000, 0.0000, 0.0000) 12 O 0.013908 0.068616 25.824781 ( 0.0000, 0.0000, 0.0000) 13 O 4.424056 1.536571 24.680426 ( 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 3.198252 3.107157 20.181616 ( 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 -0.001819 3.062000 23.367415 ( 0.0000, 0.0000, 0.0000) 23 O 3.203200 3.088353 22.745183 ( 0.0000, 0.0000, 0.0000) 24 O 1.244670 4.650529 21.411547 ( 0.0000, 0.0000, 0.0000) 25 O 5.147355 4.650640 21.413021 ( 0.0000, 0.0000, 0.0000) 26 O 0.010994 3.109021 25.715218 ( 0.0000, 0.0000, 0.0000) 27 O 4.438460 4.703547 24.681893 ( 0.0000, 0.0000, 0.0000) 28 O 1.978300 4.689883 24.635489 ( 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 3.196771 6.209587 20.180115 ( 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 0.002886 6.134691 23.347468 ( 0.0000, 0.0000, 0.0000) 38 O 3.208801 6.191515 22.744357 ( 0.0000, 0.0000, 0.0000) 39 O 1.261583 7.757643 21.410222 ( 0.0000, 0.0000, 0.0000) 40 O 5.133152 7.757630 21.412574 ( 0.0000, 0.0000, 0.0000) 41 O -0.053208 6.314419 25.919582 ( 0.0000, 0.0000, 0.0000) 42 O 4.441819 7.816172 24.575791 ( 0.0000, 0.0000, 0.0000) 43 O 1.961204 7.825659 24.543789 ( 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 -0.000054 -0.024750 21.430483 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197395 1.545615 21.460116 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202408 0.022265 24.894507 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009258 1.490520 24.679362 ( 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 -0.003179 3.102538 21.398441 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194527 4.651774 21.467171 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207870 3.153813 24.843911 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013454 4.665090 24.608341 ( 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 -0.001824 6.215397 21.433846 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196690 7.770711 21.453827 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.218770 6.285517 24.813893 ( 0.0000, 0.0000, 0.0000) 70 O 3.095510 6.259401 26.528043 ( 0.0000, 0.0000, 0.0000) 71 O 3.195155 3.075783 26.546061 ( 0.0000, 0.0000, 0.0000) 72 O 3.186242 -0.053720 26.610966 ( 0.0000, 0.0000, 0.0000) 73 O 1.984669 1.540427 24.671695 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.019178 7.841798 24.617403 ( 0.0000, 0.0000, 1.1000) 75 H 0.696446 6.350404 26.545951 ( 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 18:54:07 -2.02 +inf -537.047977 3 1 -0.0000 iter: 2 18:55:10 -2.14 -2.03 -555.424674 3 1 -0.0000 iter: 3 18:56:15 -2.41 -1.45 -535.500816 3 1 -0.0000 iter: 4 18:57:20 -3.22 -2.61 -535.419922 3 1 -0.0000 iter: 5 18:58:26 -3.69 -2.80 -535.397142 3 1 -0.0000 iter: 6 18:59:31 -3.39 -2.81 -535.715965 3 1 -0.0000 iter: 7 19:00:37 -3.85 -2.33 -535.373215 3 1 -0.0000 iter: 8 19:01:42 -4.43 -3.13 -535.371359 3 1 -0.0000 iter: 9 19:02:48 -4.66 -3.16 -535.368253 3 1 -0.0000 iter: 10 19:03:53 -4.78 -3.22 -535.366033 2 1 -0.0000 iter: 11 19:04:58 -5.10 -3.26 -535.370405 2 1 -0.0000 iter: 12 19:06:05 -5.22 -3.13 -535.364735 3 1 -0.0000 iter: 13 19:07:09 -5.01 -3.37 -535.364454 2 1 -0.0000 iter: 14 19:08:15 -4.98 -3.41 -535.363499 3 1 -0.0000 iter: 15 19:09:21 -4.86 -3.47 -535.362837 2 1 -0.0000 iter: 16 19:10:27 -5.31 -3.46 -535.364607 2 1 -0.0000 iter: 17 19:11:33 -5.21 -3.39 -535.362254 3 1 -0.0000 iter: 18 19:12:38 -5.08 -3.70 -535.362240 2 1 -0.0000 iter: 19 19:13:44 -5.31 -3.73 -535.362042 2 1 -0.0000 iter: 20 19:14:49 -5.53 -3.81 -535.362842 2 1 -0.0000 iter: 21 19:15:55 -6.02 -3.71 -535.362114 2 1 -0.0000 iter: 22 19:17:01 -6.21 -3.66 -535.362087 2 1 -0.0000 iter: 23 19:18:06 -6.28 -3.93 -535.362120 2 1 -0.0000 iter: 24 19:19:12 -6.41 -3.92 -535.362184 1 1 -0.0000 iter: 25 19:20:17 -6.53 -4.04 -535.362250 2 1 -0.0000 Converged after 25 iterations. Dipole moment: (-60.094726, -48.995354, -0.288506) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000007) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000002) 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, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 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, 0.000003) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +392.911467 Potential: -560.184707 External: +0.000000 XC: -392.210182 Entropy (-ST): -0.446703 Local: +24.344524 -------------------------- Free energy: -535.585602 Extrapolated: -535.362250 Dipole-layer corrected work functions: 5.703788, 6.579089 eV Spin contamination: 0.000015 electrons Fermi level: -6.14144 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.21813 0.27418 -6.21813 0.27419 0 344 -6.20375 0.25889 -6.20375 0.25889 0 345 -6.18370 0.23319 -6.18370 0.23319 0 346 -6.08252 0.07844 -6.08252 0.07844 1 343 -6.21054 0.26644 -6.21054 0.26644 1 344 -6.16197 0.20041 -6.16197 0.20041 1 345 -6.14653 0.17514 -6.14653 0.17514 1 346 -6.10387 0.10684 -6.10387 0.10684 Gap: 0.041 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 0.00344 -0.36382 1 O -0.00256 -0.00659 0.54300 2 O -0.46121 0.00639 -0.67699 3 O 0.46163 0.00695 -0.67660 4 O 0.00417 0.05680 -0.05752 5 O -0.00224 0.10259 0.51288 6 O -0.01801 0.01308 -0.01927 7 O 0.01749 0.00993 -0.01470 8 O -0.01872 0.08663 -0.14697 9 O -0.00969 0.08814 -0.05884 10 O -0.08199 -0.05529 0.03946 11 O 0.06468 -0.06300 0.03730 12 O -0.00623 -0.00235 0.13939 13 O 0.15199 0.09438 -0.08228 14 O -0.00062 0.00398 -0.30861 15 O -0.00234 -0.01282 0.53174 16 O -0.46526 -0.00514 -0.68306 17 O 0.46577 -0.00412 -0.68438 18 O 0.00351 -0.04110 -0.04329 19 O -0.00031 -0.02035 0.05827 20 O -0.00291 -0.00971 -0.04198 21 O 0.00270 -0.01053 -0.04367 22 O -0.01385 0.06677 -0.06979 23 O 0.00871 -0.07790 -0.00065 24 O -0.05217 -0.06131 0.00111 25 O 0.06184 -0.05646 0.00357 26 O -0.01269 0.07405 -0.20765 27 O 0.06336 -0.12184 0.00991 28 O 0.04450 -0.16755 0.00490 29 O -0.00026 -0.02683 -0.36299 30 O 0.00568 0.01808 0.52097 31 O -0.45252 -0.00330 -0.69313 32 O 0.45572 -0.00661 -0.69342 33 O 0.00391 -0.02977 0.01958 34 O -0.00775 -0.17899 0.39127 35 O -0.01424 -0.01221 -0.03733 36 O 0.01231 -0.00745 -0.04157 37 O -0.02580 0.08515 -0.07290 38 O -0.02698 0.00421 -0.21971 39 O -0.10948 -0.04655 0.00723 40 O 0.12037 -0.03983 0.00127 41 O 0.00506 -0.02909 -0.12268 42 O -0.22465 -0.03234 0.07503 43 O 0.49234 0.02293 0.11779 44 O -0.00147 0.00183 1.34581 45 O 0.00155 0.00315 1.34635 46 O 0.00747 -0.00157 1.34069 47 Ru -0.00130 0.00014 1.71141 48 Ru 0.00253 -0.02477 -2.32156 49 Ru 0.00581 -0.02003 0.40788 50 Ru 0.00009 -0.08606 -0.37732 51 Ru 0.00194 0.07268 -0.11163 52 Ru -0.00337 0.05141 0.01459 53 Ru -0.11888 -0.70890 1.14171 54 Ru -0.01948 0.40700 0.04643 55 Ru 0.00005 -0.00168 1.68131 56 Ru -0.00822 0.01123 -2.31594 57 Ru 0.01343 0.01722 0.44876 58 Ru 0.00152 0.11907 -0.33831 59 Ru 0.03308 0.09504 0.10431 60 Ru -0.03672 0.19536 0.01717 61 Ru -0.09430 0.07839 0.14747 62 Ru -0.00236 -0.21396 0.26687 63 Ru -0.00115 0.00758 1.71702 64 Ru -0.00866 0.01828 -2.29485 65 Ru -0.00701 -0.03789 0.46066 66 Ru 0.00934 0.00905 -0.38009 67 Ru 0.01714 0.03621 0.02747 68 Ru -0.01429 -0.18186 0.08631 69 Ru -0.12634 0.50177 0.43566 70 O 0.01245 0.01807 -0.43018 71 O 0.00382 0.03305 -0.10062 72 O -0.00649 -0.01445 -1.20996 73 O -0.04331 0.12222 -0.09004 74 Ni -0.11726 -0.23881 0.04460 75 H 0.03171 -0.00412 -0.00250 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197649 -0.003985 20.181756 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.002293 0.011991 23.325453 ( 0.0000, 0.0000, 0.0000) 9 O 3.202722 0.002272 22.682645 ( 0.0000, 0.0000, 0.0000) 10 O 1.242307 1.553748 21.405895 ( 0.0000, 0.0000, 0.0000) 11 O 5.152345 1.550880 21.404588 ( 0.0000, 0.0000, 0.0000) 12 O 0.013843 0.069852 25.824618 ( 0.0000, 0.0000, 0.0000) 13 O 4.425221 1.537655 24.674756 ( 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 3.198402 3.105109 20.178847 ( 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 -0.002484 3.070157 23.364370 ( 0.0000, 0.0000, 0.0000) 23 O 3.203580 3.084774 22.742664 ( 0.0000, 0.0000, 0.0000) 24 O 1.243936 4.648091 21.411002 ( 0.0000, 0.0000, 0.0000) 25 O 5.148130 4.648618 21.412775 ( 0.0000, 0.0000, 0.0000) 26 O 0.011103 3.111388 25.708071 ( 0.0000, 0.0000, 0.0000) 27 O 4.438604 4.700157 24.681692 ( 0.0000, 0.0000, 0.0000) 28 O 1.980098 4.684679 24.634505 ( 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 3.196884 6.207231 20.179041 ( 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 0.002834 6.140084 23.346532 ( 0.0000, 0.0000, 0.0000) 38 O 3.207593 6.191477 22.735283 ( 0.0000, 0.0000, 0.0000) 39 O 1.257182 7.755903 21.411534 ( 0.0000, 0.0000, 0.0000) 40 O 5.138127 7.756082 21.413709 ( 0.0000, 0.0000, 0.0000) 41 O -0.053474 6.308058 25.916585 ( 0.0000, 0.0000, 0.0000) 42 O 4.435214 7.814820 24.575985 ( 0.0000, 0.0000, 0.0000) 43 O 1.975890 7.825490 24.546319 ( 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 -0.000041 -0.023539 21.425519 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197262 1.546567 21.459043 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201441 0.010830 24.903992 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008971 1.498802 24.676655 ( 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 -0.002633 3.103913 21.400484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193554 4.654074 21.465878 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206532 3.153947 24.846026 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013997 4.662351 24.612867 ( 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 -0.001363 6.214158 21.433687 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196444 7.767368 21.454427 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217197 6.294138 24.816894 ( 0.0000, 0.0000, 0.0000) 70 O 3.095499 6.257467 26.521796 ( 0.0000, 0.0000, 0.0000) 71 O 3.195596 3.076717 26.546301 ( 0.0000, 0.0000, 0.0000) 72 O 3.184851 -0.055731 26.595057 ( 0.0000, 0.0000, 0.0000) 73 O 1.985244 1.542778 24.666430 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.015342 7.833675 24.614483 ( 0.0000, 0.0000, 1.1000) 75 H 0.697238 6.352644 26.541981 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:23:13 -2.16 +inf -537.124421 3 1 -0.0000 iter: 2 19:24:19 -2.13 -2.03 -555.258229 3 1 +0.0000 iter: 3 19:25:25 -2.32 -1.45 -535.868104 3 1 -0.0000 iter: 4 19:26:30 -3.29 -2.36 -535.664098 3 1 -0.0000 iter: 5 19:27:36 -3.83 -2.47 -535.460352 3 1 -0.0000 iter: 6 19:28:42 -3.91 -2.83 -535.418049 3 1 -0.0000 iter: 7 19:29:48 -4.41 -2.95 -535.412676 3 1 -0.0000 iter: 8 19:30:54 -4.32 -2.97 -535.463824 3 1 -0.0000 iter: 9 19:31:59 -4.46 -2.70 -535.405147 3 1 -0.0000 iter: 10 19:33:05 -4.96 -3.08 -535.401929 3 1 -0.0000 iter: 11 19:34:11 -5.11 -3.27 -535.400409 3 1 -0.0000 iter: 12 19:35:17 -5.22 -3.34 -535.400895 2 1 -0.0000 iter: 13 19:36:22 -5.41 -3.21 -535.401669 3 1 -0.0000 iter: 14 19:37:28 -5.68 -3.27 -535.399100 3 1 -0.0000 iter: 15 19:38:35 -5.46 -3.44 -535.398718 2 1 -0.0000 iter: 16 19:39:41 -5.23 -3.51 -535.399775 2 1 +0.0000 iter: 17 19:40:46 -5.33 -3.37 -535.397879 2 1 +0.0000 iter: 18 19:41:51 -5.54 -3.48 -535.397964 2 1 -0.0000 iter: 19 19:42:57 -5.30 -3.68 -535.397648 2 1 -0.0000 iter: 20 19:44:03 -5.53 -3.72 -535.397354 2 1 +0.0000 iter: 21 19:45:10 -5.75 -3.72 -535.398024 2 1 +0.0000 iter: 22 19:46:15 -5.73 -3.69 -535.397250 2 1 +0.0000 iter: 23 19:47:21 -5.96 -3.95 -535.397340 2 1 +0.0000 iter: 24 19:48:26 -6.17 -4.01 -535.397336 2 1 +0.0000 Converged after 24 iterations. Dipole moment: (-60.011510, -49.098194, -0.269562) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000002) 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, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000006) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000002) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.117270 Potential: -563.653603 External: +0.000000 XC: -392.918586 Entropy (-ST): -0.448161 Local: +24.281663 -------------------------- Free energy: -535.621417 Extrapolated: -535.397336 Dipole-layer corrected work functions: 5.702181, 6.520010 eV Spin contamination: 0.000015 electrons Fermi level: -6.11110 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18430 0.27072 -6.18430 0.27072 0 344 -6.17291 0.25830 -6.17291 0.25830 0 345 -6.15583 0.23662 -6.15583 0.23662 0 346 -6.05221 0.07849 -6.05221 0.07849 1 343 -6.17975 0.26596 -6.17975 0.26596 1 344 -6.13212 0.20120 -6.13212 0.20120 1 345 -6.11662 0.17587 -6.11662 0.17587 1 346 -6.07425 0.10790 -6.07425 0.10790 Gap: 0.041 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00027 0.00375 -0.35806 1 O -0.00287 -0.00461 0.53047 2 O -0.46093 0.00633 -0.67520 3 O 0.46158 0.00704 -0.67461 4 O -0.00090 -0.00648 -0.00405 5 O 0.00009 0.10244 0.45658 6 O -0.01229 0.01118 -0.03194 7 O 0.01173 0.00841 -0.02594 8 O 0.00889 -0.01306 0.03745 9 O -0.00297 0.00271 0.00180 10 O -0.00260 0.00903 0.00213 11 O 0.00539 0.00883 0.00035 12 O 0.01176 0.01050 -0.00789 13 O -0.01614 -0.02935 -0.01753 14 O -0.00063 0.00184 -0.30734 15 O -0.00250 -0.01582 0.51956 16 O -0.46469 -0.00554 -0.68155 17 O 0.46520 -0.00471 -0.68262 18 O -0.00032 -0.00021 0.00308 19 O 0.00143 -0.02911 0.08434 20 O -0.00050 -0.01113 -0.04609 21 O 0.00003 -0.01192 -0.04649 22 O 0.00155 -0.00084 -0.03536 23 O 0.00086 0.00505 -0.01430 24 O -0.00596 -0.00067 0.00280 25 O 0.00797 -0.00177 0.00212 26 O -0.00096 0.01039 0.05127 27 O -0.01200 0.03799 -0.01216 28 O 0.00655 0.02899 -0.01400 29 O 0.00014 -0.02644 -0.35982 30 O 0.00549 0.01845 0.52133 31 O -0.45248 -0.00290 -0.69172 32 O 0.45569 -0.00645 -0.69199 33 O -0.00073 0.00396 -0.01388 34 O -0.00484 -0.18870 0.39072 35 O -0.01614 -0.01099 -0.03352 36 O 0.01387 -0.00665 -0.03670 37 O 0.00474 -0.02179 -0.00297 38 O -0.00275 -0.01434 -0.00145 39 O 0.00667 0.00534 -0.00839 40 O -0.00552 0.00419 -0.00865 41 O 0.04005 0.00416 0.01101 42 O 0.04356 0.00168 -0.02225 43 O -0.07374 0.00995 -0.01493 44 O -0.00175 0.00327 1.37069 45 O 0.00118 0.00263 1.37180 46 O 0.00784 -0.00110 1.36303 47 Ru -0.00111 0.00084 1.71263 48 Ru 0.00280 -0.02537 -2.31165 49 Ru 0.00566 -0.02855 0.39991 50 Ru 0.00013 -0.08060 -0.38556 51 Ru 0.00354 0.00279 -0.01392 52 Ru -0.00260 0.02831 -0.01653 53 Ru 0.00228 0.05647 0.03022 54 Ru 0.00417 -0.04688 0.03776 55 Ru 0.00008 -0.00166 1.68165 56 Ru -0.00779 0.01469 -2.30937 57 Ru 0.01347 0.02070 0.43403 58 Ru 0.00081 0.12036 -0.34135 59 Ru 0.00218 0.00082 -0.00658 60 Ru 0.00418 -0.02053 0.00334 61 Ru -0.00017 -0.01477 0.02603 62 Ru -0.00315 0.07299 -0.00868 63 Ru -0.00112 0.00684 1.71883 64 Ru -0.00892 0.01513 -2.28733 65 Ru -0.00685 -0.03680 0.45364 66 Ru 0.00838 -0.00028 -0.39286 67 Ru 0.00141 -0.02677 0.01982 68 Ru 0.00306 0.00477 -0.03224 69 Ru 0.00163 -0.08022 -0.02879 70 O -0.01192 -0.01101 -0.00214 71 O 0.00068 0.00156 -0.02364 72 O -0.00434 -0.00201 -0.07026 73 O 0.01396 -0.02484 -0.02126 74 Ni 0.01070 0.01488 0.01077 75 H -0.00043 -0.01491 -0.02463 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197643 -0.004164 20.181721 ( 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 0.002421 0.011520 23.325850 ( 0.0000, 0.0000, 0.0000) 9 O 3.202679 0.002362 22.682841 ( 0.0000, 0.0000, 0.0000) 10 O 1.242357 1.554004 21.405673 ( 0.0000, 0.0000, 0.0000) 11 O 5.152316 1.551149 21.404348 ( 0.0000, 0.0000, 0.0000) 12 O 0.013922 0.069581 25.824540 ( 0.0000, 0.0000, 0.0000) 13 O 4.425150 1.537210 24.674774 ( 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 3.198372 3.105196 20.178984 ( 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 -0.002398 3.069418 23.363883 ( 0.0000, 0.0000, 0.0000) 23 O 3.203590 3.084931 22.742533 ( 0.0000, 0.0000, 0.0000) 24 O 1.243824 4.648210 21.410915 ( 0.0000, 0.0000, 0.0000) 25 O 5.148248 4.648712 21.412689 ( 0.0000, 0.0000, 0.0000) 26 O 0.011134 3.111615 25.708712 ( 0.0000, 0.0000, 0.0000) 27 O 4.438491 4.700652 24.681399 ( 0.0000, 0.0000, 0.0000) 28 O 1.980155 4.685103 24.634233 ( 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 6.207430 20.178924 ( 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 0.002924 6.139537 23.346240 ( 0.0000, 0.0000, 0.0000) 38 O 3.207565 6.191207 22.735436 ( 0.0000, 0.0000, 0.0000) 39 O 1.257417 7.756101 21.411258 ( 0.0000, 0.0000, 0.0000) 40 O 5.137945 7.756268 21.413491 ( 0.0000, 0.0000, 0.0000) 41 O -0.053027 6.308333 25.916634 ( 0.0000, 0.0000, 0.0000) 42 O 4.436215 7.814756 24.575316 ( 0.0000, 0.0000, 0.0000) 43 O 1.974331 7.825632 24.545618 ( 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 0.000030 -0.023566 21.425378 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197220 1.546930 21.458712 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201469 0.011566 24.904031 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009055 1.498496 24.677352 ( 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 -0.002616 3.104026 21.400168 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193579 4.653911 21.465904 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206561 3.153770 24.845908 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014055 4.663055 24.612241 ( 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 -0.001335 6.214099 21.433980 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196526 7.767590 21.454023 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.217192 6.293021 24.815895 ( 0.0000, 0.0000, 0.0000) 70 O 3.095097 6.257502 26.521629 ( 0.0000, 0.0000, 0.0000) 71 O 3.195599 3.076683 26.546138 ( 0.0000, 0.0000, 0.0000) 72 O 3.184855 -0.056264 26.593744 ( 0.0000, 0.0000, 0.0000) 73 O 1.985347 1.542379 24.666321 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.015415 7.834072 24.614546 ( 0.0000, 0.0000, 1.1000) 75 H 0.697531 6.353553 26.541107 ( 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 19:51:21 -3.26 +inf -538.059443 3 1 +0.0000 iter: 2 19:52:27 -1.74 -1.83 -584.241990 36 1 +0.0000 iter: 3 19:53:32 -2.11 -1.32 -536.421867 36 1 +0.0000 iter: 4 19:54:38 -2.74 -2.16 -535.668634 3 1 +0.0000 iter: 5 19:55:44 -2.80 -2.46 -535.479312 3 1 +0.0000 iter: 6 19:56:49 -3.86 -2.64 -535.410432 3 1 +0.0000 iter: 7 19:57:54 -4.18 -3.20 -535.399222 3 1 +0.0000 iter: 8 19:59:00 -4.72 -3.54 -535.398843 2 1 +0.0000 iter: 9 20:00:05 -5.05 -3.68 -535.398369 2 1 +0.0000 iter: 10 20:01:11 -5.40 -3.76 -535.399156 2 1 +0.0000 iter: 11 20:02:15 -5.90 -3.64 -535.398058 2 1 +0.0000 iter: 12 20:03:20 -6.16 -3.90 -535.398056 2 1 +0.0000 iter: 13 20:04:20 -6.26 -3.88 -535.397867 2 1 +0.0000 iter: 14 20:05:23 -6.54 -3.94 -535.397863 2 1 +0.0000 iter: 15 20:06:28 -6.33 -3.95 -535.397718 2 1 +0.0000 iter: 16 20:07:33 -6.28 -3.60 -535.397602 2 1 +0.0000 iter: 17 20:08:39 -6.49 -4.15 -535.397438 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-60.074299, -49.037126, -0.268670) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000010) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000002) 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, 0.000001) 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, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000009) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000003) 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, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000006) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.889466 Potential: -564.396638 External: +0.000000 XC: -392.959788 Entropy (-ST): -0.447740 Local: +24.293392 -------------------------- Free energy: -535.621308 Extrapolated: -535.397438 Dipole-layer corrected work functions: 5.703919, 6.519040 eV Spin contamination: 0.000019 electrons Fermi level: -6.11148 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18549 0.27153 -6.18549 0.27153 0 344 -6.17292 0.25787 -6.17291 0.25786 0 345 -6.15664 0.23720 -6.15664 0.23720 0 346 -6.05235 0.07819 -6.05235 0.07819 1 343 -6.17963 0.26541 -6.17963 0.26541 1 344 -6.13296 0.20193 -6.13296 0.20193 1 345 -6.11678 0.17550 -6.11678 0.17550 1 346 -6.07463 0.10788 -6.07463 0.10788 Gap: 0.040 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 0.00367 -0.36726 1 O -0.00273 -0.00505 0.53223 2 O -0.46275 0.00631 -0.67158 3 O 0.46338 0.00700 -0.67105 4 O 0.00040 0.00064 -0.00443 5 O -0.00025 0.10355 0.46577 6 O -0.01413 0.01196 -0.02860 7 O 0.01367 0.00902 -0.02314 8 O -0.00114 -0.01271 0.00633 9 O -0.00272 0.00460 -0.01182 10 O -0.00941 0.00204 0.00679 11 O 0.01054 0.00180 0.00576 12 O 0.00509 0.00413 0.00974 13 O 0.00144 -0.00217 -0.02138 14 O -0.00063 0.00157 -0.31307 15 O -0.00244 -0.01551 0.52271 16 O -0.46639 -0.00550 -0.67777 17 O 0.46688 -0.00465 -0.67890 18 O 0.00060 -0.00040 -0.00630 19 O 0.00138 -0.02594 0.07719 20 O -0.00059 -0.01148 -0.04540 21 O 0.00023 -0.01220 -0.04611 22 O -0.00006 -0.00149 -0.01528 23 O 0.00140 -0.00112 -0.00524 24 O -0.00677 -0.00058 0.00128 25 O 0.00907 -0.00148 0.00123 26 O -0.00355 0.01101 -0.00379 27 O 0.00329 0.00810 -0.00728 28 O 0.00021 -0.00278 -0.01088 29 O 0.00003 -0.02555 -0.36672 30 O 0.00561 0.01867 0.52222 31 O -0.45411 -0.00283 -0.68775 32 O 0.45734 -0.00639 -0.68808 33 O -0.00006 -0.00032 -0.00387 34 O -0.00514 -0.18672 0.39025 35 O -0.01573 -0.01112 -0.03595 36 O 0.01352 -0.00665 -0.03961 37 O -0.00304 -0.00155 -0.00817 38 O -0.00313 -0.00038 -0.01844 39 O -0.00375 0.00105 -0.00573 40 O 0.00534 0.00020 -0.00411 41 O 0.02465 0.02449 -0.03494 42 O -0.01717 -0.00920 -0.00112 43 O 0.01259 0.00439 0.00731 44 O -0.00163 0.00328 1.36479 45 O 0.00120 0.00243 1.36481 46 O 0.00753 -0.00101 1.35693 47 Ru -0.00115 0.00064 1.69842 48 Ru 0.00280 -0.02537 -2.31716 49 Ru 0.00595 -0.02314 0.40313 50 Ru -0.00021 -0.07659 -0.38555 51 Ru -0.00121 0.02223 -0.01367 52 Ru 0.00034 0.00368 -0.00123 53 Ru -0.01157 -0.11299 0.07145 54 Ru -0.00632 0.04877 -0.00327 55 Ru 0.00006 -0.00160 1.66788 56 Ru -0.00790 0.01395 -2.31513 57 Ru 0.01382 0.01735 0.43780 58 Ru 0.00074 0.11989 -0.34139 59 Ru 0.00500 0.00572 0.01501 60 Ru -0.00276 0.02444 -0.00910 61 Ru -0.01134 0.00326 0.03644 62 Ru -0.00858 -0.02352 0.04014 63 Ru -0.00111 0.00700 1.70465 64 Ru -0.00903 0.01575 -2.29272 65 Ru -0.00675 -0.03953 0.45091 66 Ru 0.00806 -0.00385 -0.39164 67 Ru 0.00133 0.00605 0.00423 68 Ru -0.00158 -0.02973 0.01306 69 Ru -0.01287 0.07863 0.05779 70 O -0.01723 0.01658 -0.05280 71 O -0.00007 0.00536 -0.02660 72 O -0.00404 -0.03006 -0.11144 73 O 0.00436 0.00417 -0.02575 74 Ni -0.01018 -0.02350 0.00878 75 H 0.02700 -0.01606 -0.00011 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197654 -0.004229 20.181496 ( 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 0.002585 0.011260 23.325968 ( 0.0000, 0.0000, 0.0000) 9 O 3.202633 0.002629 22.682486 ( 0.0000, 0.0000, 0.0000) 10 O 1.242114 1.554093 21.405490 ( 0.0000, 0.0000, 0.0000) 11 O 5.152558 1.551210 21.404114 ( 0.0000, 0.0000, 0.0000) 12 O 0.014050 0.069300 25.824230 ( 0.0000, 0.0000, 0.0000) 13 O 4.425093 1.536746 24.674145 ( 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 3.198352 3.105134 20.178822 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002329 3.069214 23.363074 ( 0.0000, 0.0000, 0.0000) 23 O 3.203644 3.084804 22.742137 ( 0.0000, 0.0000, 0.0000) 24 O 1.243632 4.648173 21.410755 ( 0.0000, 0.0000, 0.0000) 25 O 5.148459 4.648682 21.412561 ( 0.0000, 0.0000, 0.0000) 26 O 0.011179 3.112149 25.708722 ( 0.0000, 0.0000, 0.0000) 27 O 4.438409 4.700968 24.680943 ( 0.0000, 0.0000, 0.0000) 28 O 1.980295 4.685124 24.633704 ( 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 3.196905 6.207419 20.178653 ( 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 0.003013 6.139571 23.345802 ( 0.0000, 0.0000, 0.0000) 38 O 3.207405 6.190909 22.734710 ( 0.0000, 0.0000, 0.0000) 39 O 1.257335 7.756199 21.410971 ( 0.0000, 0.0000, 0.0000) 40 O 5.138162 7.756360 21.413289 ( 0.0000, 0.0000, 0.0000) 41 O -0.052327 6.308636 25.916066 ( 0.0000, 0.0000, 0.0000) 42 O 4.436645 7.814439 24.574480 ( 0.0000, 0.0000, 0.0000) 43 O 1.973778 7.825744 24.544974 ( 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 0.000085 -0.023377 21.424730 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197181 1.547274 21.458237 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201418 0.010773 24.904025 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009051 1.499039 24.677663 ( 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 -0.002543 3.104255 21.400023 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193512 4.654047 21.465628 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206456 3.153535 24.846130 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014084 4.663348 24.611925 ( 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 -0.001271 6.214097 21.434239 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196595 7.767449 21.453736 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216997 6.293085 24.815243 ( 0.0000, 0.0000, 0.0000) 70 O 3.094385 6.257493 26.520592 ( 0.0000, 0.0000, 0.0000) 71 O 3.195635 3.076755 26.545830 ( 0.0000, 0.0000, 0.0000) 72 O 3.184731 -0.057458 26.591124 ( 0.0000, 0.0000, 0.0000) 73 O 1.985553 1.542137 24.665560 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.015110 7.833754 24.614294 ( 0.0000, 0.0000, 1.1000) 75 H 0.698353 6.354825 26.539692 ( 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 20:11:34 -4.00 +inf -535.546088 2 1 +0.0000 iter: 2 20:12:39 -3.07 -2.48 -538.078516 3 1 +0.0000 iter: 3 20:13:45 -3.24 -1.94 -535.429071 3 1 +0.0000 iter: 4 20:14:51 -3.83 -2.92 -535.402034 3 1 +0.0000 iter: 5 20:15:55 -4.31 -3.36 -535.398190 2 1 +0.0000 iter: 6 20:17:01 -5.06 -3.85 -535.398241 3 1 +0.0000 iter: 7 20:18:06 -5.28 -3.75 -535.397484 2 1 +0.0000 iter: 8 20:19:11 -6.19 -3.76 -535.397636 2 1 +0.0000 iter: 9 20:20:17 -6.22 -4.11 -535.397522 2 1 +0.0000 Converged after 9 iterations. Dipole moment: (-60.143859, -48.877512, -0.265890) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000003) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000009) 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, 0.000003) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000008) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.230361 Potential: -563.712798 External: +0.000000 XC: -392.977559 Entropy (-ST): -0.448090 Local: +24.286519 -------------------------- Free energy: -535.621567 Extrapolated: -535.397522 Dipole-layer corrected work functions: 5.705432, 6.512118 eV Spin contamination: 0.000023 electrons Fermi level: -6.10877 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18329 0.27205 -6.18329 0.27205 0 344 -6.16954 0.25708 -6.16954 0.25708 0 345 -6.15482 0.23841 -6.15482 0.23841 0 346 -6.04940 0.07790 -6.04940 0.07790 1 343 -6.17615 0.26457 -6.17615 0.26457 1 344 -6.13078 0.20277 -6.13078 0.20277 1 345 -6.11369 0.17486 -6.11369 0.17486 1 346 -6.07204 0.10805 -6.07204 0.10805 Gap: 0.040 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00016 0.00381 -0.35876 1 O -0.00269 -0.00507 0.53126 2 O -0.45970 0.00632 -0.68195 3 O 0.46031 0.00700 -0.68139 4 O 0.00086 0.00426 -0.01987 5 O -0.00041 0.10528 0.47528 6 O -0.01308 0.01194 -0.03023 7 O 0.01265 0.00898 -0.02476 8 O -0.00096 -0.01124 0.00114 9 O -0.00211 0.00764 -0.02802 10 O -0.01458 -0.00178 -0.00118 11 O 0.01616 -0.00507 -0.00321 12 O 0.00629 0.00896 0.02281 13 O 0.01264 0.00183 -0.01874 14 O -0.00061 0.00283 -0.30542 15 O -0.00244 -0.01560 0.52163 16 O -0.46336 -0.00563 -0.68808 17 O 0.46392 -0.00472 -0.68914 18 O 0.00066 -0.01410 -0.01521 19 O 0.00142 -0.02528 0.07541 20 O 0.00071 -0.01121 -0.04696 21 O -0.00097 -0.01198 -0.04773 22 O 0.00095 -0.01062 -0.02941 23 O 0.00406 -0.01153 -0.02105 24 O -0.00965 -0.00493 -0.00526 25 O 0.01504 -0.00389 -0.00421 26 O -0.00138 0.01664 -0.01445 27 O 0.00428 0.00977 -0.01065 28 O 0.00049 -0.01184 -0.01559 29 O 0.00007 -0.02624 -0.35843 30 O 0.00569 0.01850 0.52210 31 O -0.45104 -0.00273 -0.69835 32 O 0.45427 -0.00634 -0.69859 33 O 0.00026 -0.00146 -0.00883 34 O -0.00530 -0.18683 0.38542 35 O -0.01485 -0.01126 -0.03673 36 O 0.01271 -0.00668 -0.04042 37 O -0.00125 0.01003 -0.02068 38 O -0.00349 -0.00821 -0.04242 39 O -0.00187 -0.00099 -0.01498 40 O 0.00665 -0.00134 -0.01111 41 O 0.03508 0.05739 -0.07980 42 O -0.02708 -0.01461 -0.00639 43 O 0.04336 0.00687 0.00727 44 O -0.00166 0.00332 1.35217 45 O 0.00118 0.00242 1.35226 46 O 0.00758 -0.00098 1.34467 47 Ru -0.00115 0.00076 1.70776 48 Ru 0.00275 -0.02575 -2.32470 49 Ru 0.00599 -0.02404 0.39776 50 Ru -0.00038 -0.07693 -0.39028 51 Ru -0.00126 0.01688 -0.00204 52 Ru 0.00204 -0.00124 0.01245 53 Ru -0.01248 -0.07929 0.01432 54 Ru -0.00349 0.01919 -0.02848 55 Ru 0.00010 -0.00156 1.67741 56 Ru -0.00801 0.01456 -2.32280 57 Ru 0.01402 0.01732 0.43165 58 Ru 0.00048 0.12147 -0.34694 59 Ru 0.00277 -0.00091 0.02012 60 Ru -0.00079 0.01740 0.00058 61 Ru -0.01074 0.01405 -0.00363 62 Ru -0.00492 -0.01906 0.02919 63 Ru -0.00108 0.00692 1.71416 64 Ru -0.00906 0.01565 -2.30069 65 Ru -0.00652 -0.03940 0.44514 66 Ru 0.00770 -0.00478 -0.39534 67 Ru 0.00064 0.00271 -0.00128 68 Ru -0.00275 -0.02350 0.00522 69 Ru -0.00916 0.05208 0.05291 70 O -0.03453 0.00780 -0.06393 71 O 0.00031 0.00724 -0.02265 72 O -0.00666 -0.03315 -0.08913 73 O 0.00198 0.01900 -0.02123 74 Ni -0.00578 -0.01683 0.00738 75 H 0.04751 -0.00965 -0.00114 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197810 -0.005106 20.178417 ( 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 0.004863 0.007790 23.327614 ( 0.0000, 0.0000, 0.0000) 9 O 3.201999 0.006341 22.677635 ( 0.0000, 0.0000, 0.0000) 10 O 1.238767 1.555334 21.402942 ( 0.0000, 0.0000, 0.0000) 11 O 5.155879 1.552051 21.400858 ( 0.0000, 0.0000, 0.0000) 12 O 0.015822 0.065598 25.820081 ( 0.0000, 0.0000, 0.0000) 13 O 4.424255 1.530277 24.665385 ( 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 3.198070 3.104323 20.176565 ( 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 -0.001379 3.066546 23.351909 ( 0.0000, 0.0000, 0.0000) 23 O 3.204380 3.083071 22.736664 ( 0.0000, 0.0000, 0.0000) 24 O 1.240977 4.647681 21.408534 ( 0.0000, 0.0000, 0.0000) 25 O 5.151367 4.648281 21.410794 ( 0.0000, 0.0000, 0.0000) 26 O 0.011796 3.119492 25.708894 ( 0.0000, 0.0000, 0.0000) 27 O 4.437281 4.705263 24.674587 ( 0.0000, 0.0000, 0.0000) 28 O 1.982232 4.685386 24.626363 ( 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 3.197119 6.207263 20.174913 ( 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 0.004240 6.140027 23.339823 ( 0.0000, 0.0000, 0.0000) 38 O 3.205196 6.186829 22.724680 ( 0.0000, 0.0000, 0.0000) 39 O 1.256182 7.757581 21.407044 ( 0.0000, 0.0000, 0.0000) 40 O 5.141192 7.757655 21.410537 ( 0.0000, 0.0000, 0.0000) 41 O -0.042631 6.312818 25.908415 ( 0.0000, 0.0000, 0.0000) 42 O 4.442591 7.810002 24.562953 ( 0.0000, 0.0000, 0.0000) 43 O 1.966123 7.827228 24.536040 ( 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 0.000862 -0.020704 21.415764 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196643 1.552048 21.451614 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200738 -0.000252 24.904084 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008991 1.506633 24.682128 ( 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 -0.001531 3.107474 21.397970 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192584 4.655956 21.461745 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205024 3.150231 24.849310 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.014465 4.667419 24.607616 ( 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 -0.000394 6.214109 21.437862 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197566 7.765535 21.449781 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.214316 6.293970 24.806145 ( 0.0000, 0.0000, 0.0000) 70 O 3.084600 6.257316 26.506284 ( 0.0000, 0.0000, 0.0000) 71 O 3.196142 3.077748 26.541572 ( 0.0000, 0.0000, 0.0000) 72 O 3.183027 -0.073955 26.554725 ( 0.0000, 0.0000, 0.0000) 73 O 1.988422 1.538725 24.654954 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.010852 7.829316 24.610880 ( 0.0000, 0.0000, 1.1000) 75 H 0.709718 6.372321 26.520119 ( 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 20:23:10 -1.92 +inf -541.189032 5 1 +0.0000 iter: 2 20:24:15 -1.63 -1.78 -586.048767 35 1 +0.0000 iter: 3 20:25:21 -1.86 -1.33 -536.067922 4 1 -0.0000 iter: 4 20:26:26 -2.82 -2.31 -535.747495 3 1 -0.0000 iter: 5 20:27:31 -3.34 -2.43 -535.489136 3 1 +0.0000 iter: 6 20:28:36 -3.44 -2.68 -535.381497 3 1 +0.0000 iter: 7 20:29:41 -3.81 -2.93 -535.407835 2 1 +0.0000 iter: 8 20:30:46 -4.49 -2.68 -535.369624 3 1 +0.0000 iter: 9 20:31:52 -4.58 -3.08 -535.363968 3 1 +0.0000 iter: 10 20:32:57 -4.88 -3.05 -535.362366 3 1 +0.0000 iter: 11 20:34:02 -4.95 -3.09 -535.371807 2 1 +0.0000 iter: 12 20:35:08 -5.01 -2.98 -535.360332 2 1 +0.0000 iter: 13 20:36:12 -5.19 -3.13 -535.357830 3 1 +0.0000 iter: 14 20:37:18 -5.30 -3.32 -535.356926 3 1 +0.0000 iter: 15 20:38:22 -5.43 -3.36 -535.357214 2 1 +0.0000 iter: 16 20:39:28 -5.40 -3.25 -535.357966 2 1 -0.0000 iter: 17 20:40:32 -5.29 -3.31 -535.355288 3 1 -0.0000 iter: 18 20:41:37 -5.12 -3.48 -535.354610 2 1 -0.0000 iter: 19 20:42:42 -5.07 -3.65 -535.357326 2 1 -0.0000 iter: 20 20:43:47 -5.44 -3.33 -535.353785 2 1 -0.0000 iter: 21 20:44:52 -5.75 -3.78 -535.354265 2 1 -0.0000 iter: 22 20:45:57 -5.85 -3.77 -535.354307 2 1 -0.0000 iter: 23 20:47:02 -6.33 -3.73 -535.353830 2 1 -0.0000 iter: 24 20:48:07 -6.28 -3.73 -535.354066 2 1 -0.0000 iter: 25 20:49:13 -6.36 -3.89 -535.353871 2 1 +0.0000 iter: 26 20:50:18 -6.54 -3.98 -535.353890 2 1 +0.0000 iter: 27 20:51:23 -6.83 -4.06 -535.354076 2 1 +0.0000 Converged after 27 iterations. Dipole moment: (-61.115376, -46.668683, -0.244053) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000001) 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, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +403.074029 Potential: -568.460932 External: +0.000000 XC: -393.964453 Entropy (-ST): -0.447806 Local: +24.221182 -------------------------- Free energy: -535.577979 Extrapolated: -535.354076 Dipole-layer corrected work functions: 5.702811, 6.443247 eV Spin contamination: 0.000004 electrons Fermi level: -6.07303 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.14689 0.27139 -6.14689 0.27139 0 344 -6.13411 0.25745 -6.13411 0.25745 0 345 -6.11960 0.23912 -6.11960 0.23912 0 346 -6.01440 0.07880 -6.01440 0.07880 1 343 -6.14095 0.26517 -6.14095 0.26517 1 344 -6.09571 0.20383 -6.09571 0.20383 1 345 -6.07756 0.17421 -6.07756 0.17421 1 346 -6.03511 0.10633 -6.03511 0.10633 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.00366 -0.35503 1 O -0.00276 -0.00598 0.51888 2 O -0.45992 0.00616 -0.67610 3 O 0.46072 0.00703 -0.67529 4 O 0.00222 0.02352 0.01548 5 O 0.00204 0.12163 0.39967 6 O -0.01207 0.01142 -0.02975 7 O 0.01192 0.00782 -0.02322 8 O -0.02058 0.08161 -0.07665 9 O 0.01644 -0.06424 -0.09380 10 O 0.07205 0.00430 -0.02521 11 O -0.05353 0.00383 -0.01902 12 O -0.00807 0.11461 0.04237 13 O -0.00816 0.03361 0.05390 14 O -0.00033 0.00402 -0.30365 15 O -0.00239 -0.01824 0.51209 16 O -0.46319 -0.00593 -0.68204 17 O 0.46387 -0.00516 -0.68300 18 O 0.00070 0.02451 -0.04360 19 O 0.00331 -0.01791 0.04248 20 O 0.00244 -0.01405 -0.04606 21 O -0.00278 -0.01392 -0.04624 22 O -0.00964 0.05001 0.22931 23 O 0.00428 0.05005 0.00664 24 O 0.07591 0.03760 -0.00842 25 O -0.07271 0.04639 -0.00537 26 O 0.01597 -0.01779 -0.02965 27 O 0.01350 -0.05268 0.00775 28 O -0.05210 -0.05758 0.00807 29 O 0.00066 -0.02184 -0.35674 30 O 0.00614 0.01838 0.51828 31 O -0.45112 -0.00202 -0.69239 32 O 0.45435 -0.00584 -0.69267 33 O -0.00101 -0.00430 0.00091 34 O -0.00329 -0.18740 0.39157 35 O -0.01389 -0.00991 -0.04018 36 O 0.01123 -0.00515 -0.04455 37 O 0.00272 0.01584 0.07819 38 O 0.02049 0.07735 0.04761 39 O 0.04663 -0.00103 -0.00338 40 O -0.04634 0.00042 0.00799 41 O -0.26125 0.02513 -0.13383 42 O -0.19776 -0.00734 -0.04251 43 O 0.14859 -0.05122 -0.03682 44 O -0.00178 0.00486 1.36861 45 O 0.00115 0.00141 1.36904 46 O 0.00843 -0.00052 1.36253 47 Ru -0.00097 -0.00002 1.70970 48 Ru 0.00292 -0.02371 -2.30954 49 Ru 0.00532 -0.02749 0.37900 50 Ru -0.00136 -0.06880 -0.40947 51 Ru -0.01042 -0.04665 0.25451 52 Ru 0.01909 -0.15326 0.11447 53 Ru 0.03011 0.23686 -1.63461 54 Ru 0.00891 -0.24285 -0.17507 55 Ru 0.00013 -0.00070 1.67663 56 Ru -0.00866 0.01476 -2.31187 57 Ru 0.01474 0.01852 0.40198 58 Ru -0.00079 0.13110 -0.34945 59 Ru -0.03187 -0.10791 -0.00272 60 Ru 0.02684 -0.10398 -0.01824 61 Ru 0.06101 0.04978 -0.40253 62 Ru -0.00808 -0.12158 -0.00248 63 Ru -0.00097 0.00738 1.71455 64 Ru -0.00986 0.01490 -2.28823 65 Ru -0.00744 -0.04041 0.41180 66 Ru 0.00534 -0.03070 -0.40172 67 Ru -0.01235 0.04866 -0.16671 68 Ru -0.00946 0.10081 0.01539 69 Ru 0.07273 -0.05560 -0.14224 70 O -0.03379 0.03223 0.18517 71 O 0.00038 -0.02532 0.26308 72 O -0.01099 -0.06840 1.62341 73 O 0.00477 0.02542 0.07606 74 Ni 0.05001 0.13163 -0.08566 75 H 0.26000 -0.02974 0.15371 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197702 -0.004350 20.181046 ( 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 0.002810 0.009960 23.325836 ( 0.0000, 0.0000, 0.0000) 9 O 3.202492 0.003030 22.681092 ( 0.0000, 0.0000, 0.0000) 10 O 1.241647 1.554375 21.405499 ( 0.0000, 0.0000, 0.0000) 11 O 5.153094 1.551521 21.403990 ( 0.0000, 0.0000, 0.0000) 12 O 0.014535 0.067827 25.822729 ( 0.0000, 0.0000, 0.0000) 13 O 4.424947 1.536114 24.672464 ( 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 3.198342 3.104959 20.178391 ( 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 -0.002272 3.069014 23.362133 ( 0.0000, 0.0000, 0.0000) 23 O 3.203796 3.084522 22.741536 ( 0.0000, 0.0000, 0.0000) 24 O 1.243464 4.647964 21.410593 ( 0.0000, 0.0000, 0.0000) 25 O 5.148838 4.648498 21.412459 ( 0.0000, 0.0000, 0.0000) 26 O 0.011210 3.113513 25.708628 ( 0.0000, 0.0000, 0.0000) 27 O 4.438257 4.701724 24.680325 ( 0.0000, 0.0000, 0.0000) 28 O 1.980420 4.685178 24.632758 ( 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 3.196886 6.207292 20.178021 ( 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 0.003129 6.140167 23.345109 ( 0.0000, 0.0000, 0.0000) 38 O 3.206976 6.190366 22.733160 ( 0.0000, 0.0000, 0.0000) 39 O 1.256941 7.756332 21.410336 ( 0.0000, 0.0000, 0.0000) 40 O 5.138758 7.756447 21.412760 ( 0.0000, 0.0000, 0.0000) 41 O -0.051622 6.308076 25.914906 ( 0.0000, 0.0000, 0.0000) 42 O 4.437046 7.814097 24.573061 ( 0.0000, 0.0000, 0.0000) 43 O 1.972939 7.826220 24.544270 ( 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 0.000143 -0.022993 21.423534 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197150 1.547620 21.457496 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201232 0.008685 24.902503 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008954 1.500234 24.677017 ( 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 -0.002411 3.104675 21.400056 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193371 4.654320 21.464954 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206211 3.153123 24.846511 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013990 4.663873 24.611904 ( 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 -0.001157 6.214013 21.434495 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196663 7.767020 21.453317 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216552 6.293804 24.814619 ( 0.0000, 0.0000, 0.0000) 70 O 3.092940 6.257127 26.518588 ( 0.0000, 0.0000, 0.0000) 71 O 3.195697 3.077071 26.545346 ( 0.0000, 0.0000, 0.0000) 72 O 3.184453 -0.059241 26.587471 ( 0.0000, 0.0000, 0.0000) 73 O 1.985925 1.541842 24.663694 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.014484 7.833033 24.613405 ( 0.0000, 0.0000, 1.1000) 75 H 0.700105 6.355987 26.537302 ( 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 20:54:18 -1.88 +inf -552.484316 4 1 +0.0000 iter: 2 20:55:24 -0.91 -1.48 -741.787031 36 1 -0.0000 iter: 3 20:56:30 -1.36 -1.03 -544.263544 37 1 +0.0000 iter: 4 20:57:36 -1.61 -1.67 -535.841182 3 1 +0.0000 iter: 5 20:58:41 -1.96 -2.37 -535.819681 4 1 +0.0000 iter: 6 20:59:46 -2.77 -2.27 -535.494378 3 1 +0.0000 iter: 7 21:00:51 -3.02 -2.64 -535.435531 3 1 +0.0000 iter: 8 21:01:57 -3.27 -2.85 -535.413549 3 1 +0.0000 iter: 9 21:03:03 -3.62 -3.00 -535.510323 2 1 +0.0000 iter: 10 21:04:08 -3.83 -2.58 -535.412752 3 1 +0.0000 iter: 11 21:05:13 -4.23 -2.98 -535.406308 3 1 +0.0000 iter: 12 21:06:18 -4.42 -3.14 -535.406951 2 1 +0.0000 iter: 13 21:07:23 -4.55 -3.12 -535.401642 3 1 +0.0000 iter: 14 21:08:28 -4.51 -3.27 -535.399397 3 1 +0.0001 iter: 15 21:09:34 -5.13 -3.42 -535.402462 2 1 +0.0001 iter: 16 21:10:40 -4.97 -3.24 -535.398474 3 1 +0.0001 iter: 17 21:11:45 -5.11 -3.50 -535.398254 2 1 +0.0001 iter: 18 21:12:50 -5.16 -3.55 -535.397415 3 1 +0.0001 iter: 19 21:13:56 -5.23 -3.63 -535.397903 2 1 +0.0001 iter: 20 21:15:01 -5.55 -3.61 -535.397215 2 1 +0.0001 iter: 21 21:16:06 -5.55 -3.63 -535.397023 3 1 +0.0000 iter: 22 21:17:12 -5.53 -3.77 -535.397044 2 1 +0.0000 iter: 23 21:18:17 -5.80 -3.77 -535.397187 2 1 +0.0000 iter: 24 21:19:22 -6.49 -3.85 -535.397032 2 1 +0.0000 iter: 25 21:20:28 -6.56 -3.81 -535.397070 2 1 -0.0000 iter: 26 21:21:33 -6.58 -3.85 -535.397074 2 1 +0.0000 iter: 27 21:22:39 -7.00 -3.85 -535.397098 2 1 -0.0000 iter: 28 21:23:44 -7.38 -3.86 -535.397067 2 1 -0.0000 iter: 29 21:24:50 -6.97 -3.84 -535.397142 2 1 -0.0000 iter: 30 21:25:55 -6.62 -3.90 -535.397140 2 1 -0.0000 iter: 31 21:27:00 -6.99 -3.91 -535.397165 2 1 -0.0000 iter: 32 21:28:05 -7.18 -3.93 -535.397081 2 1 -0.0000 iter: 33 21:29:10 -6.95 -3.84 -535.397116 2 1 -0.0000 iter: 34 21:30:16 -6.82 -3.91 -535.397115 2 1 -0.0000 iter: 35 21:31:21 -6.94 -3.92 -535.397163 2 1 -0.0000 iter: 36 21:32:27 -7.37 -3.96 -535.397093 2 1 -0.0000 iter: 37 21:33:31 -6.95 -3.91 -535.397173 2 1 -0.0000 iter: 38 21:34:37 -6.46 -3.99 -535.397187 2 1 -0.0000 iter: 39 21:35:42 -6.15 -4.02 -535.397365 2 1 -0.0000 Converged after 39 iterations. Dipole moment: (-60.224085, -48.456713, -0.264814) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000031) 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, -0.000001) 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, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 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, 0.000002) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000006) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000006) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, 0.000002) 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, -0.000006) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000005) 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, -0.000006) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.927069 Potential: -563.348770 External: +0.000000 XC: -393.039878 Entropy (-ST): -0.448319 Local: +24.288373 -------------------------- Free energy: -535.621525 Extrapolated: -535.397365 Dipole-layer corrected work functions: 5.702247, 6.505671 eV Spin contamination: 0.000020 electrons Fermi level: -6.10396 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17731 0.27086 -6.17731 0.27087 0 344 -6.16542 0.25790 -6.16542 0.25790 0 345 -6.14871 0.23664 -6.14871 0.23664 0 346 -6.04520 0.07864 -6.04520 0.07864 1 343 -6.17224 0.26555 -6.17224 0.26555 1 344 -6.12539 0.20184 -6.12539 0.20185 1 345 -6.10941 0.17574 -6.10941 0.17574 1 346 -6.06697 0.10768 -6.06697 0.10768 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.00483 -0.34881 1 O -0.00283 -0.00521 0.53662 2 O -0.45350 0.00638 -0.69132 3 O 0.45415 0.00708 -0.69069 4 O 0.00112 0.00188 -0.01876 5 O -0.00010 0.10963 0.47837 6 O -0.01098 0.01164 -0.02693 7 O 0.01061 0.00853 -0.02130 8 O -0.00446 -0.00302 -0.00836 9 O 0.00327 -0.01268 -0.00653 10 O -0.00707 -0.00493 -0.00905 11 O 0.00949 -0.00993 -0.00871 12 O -0.00233 0.06338 0.02001 13 O 0.01815 0.00164 -0.02153 14 O -0.00049 0.00168 -0.29654 15 O -0.00249 -0.01620 0.52731 16 O -0.45722 -0.00575 -0.69743 17 O 0.45773 -0.00484 -0.69848 18 O 0.00010 -0.01914 -0.01689 19 O 0.00168 -0.02176 0.07938 20 O 0.00186 -0.01199 -0.04170 21 O -0.00215 -0.01265 -0.04260 22 O -0.00127 -0.00598 -0.01868 23 O 0.00687 -0.00887 -0.02873 24 O -0.00666 -0.00277 -0.01389 25 O 0.00761 -0.00049 -0.01136 26 O -0.00249 0.00274 -0.01319 27 O 0.00284 0.01434 -0.00998 28 O 0.00593 -0.01437 -0.02380 29 O 0.00016 -0.02481 -0.35020 30 O 0.00569 0.01910 0.52920 31 O -0.44504 -0.00263 -0.70785 32 O 0.44825 -0.00634 -0.70808 33 O 0.00112 -0.00395 -0.01201 34 O -0.00496 -0.18922 0.38306 35 O -0.01269 -0.01088 -0.03485 36 O 0.01043 -0.00624 -0.03849 37 O -0.00086 -0.00453 -0.03131 38 O -0.00151 -0.00103 -0.01952 39 O 0.01337 0.00055 -0.01550 40 O -0.00934 0.00063 -0.00812 41 O 0.04513 0.09099 -0.05190 42 O -0.03944 -0.02426 -0.06341 43 O 0.06758 0.00293 -0.06803 44 O -0.00173 0.00353 1.34113 45 O 0.00122 0.00220 1.34226 46 O 0.00768 -0.00101 1.33415 47 Ru -0.00111 0.00051 1.69636 48 Ru 0.00282 -0.02500 -2.32353 49 Ru 0.00593 -0.02454 0.40058 50 Ru -0.00052 -0.07533 -0.38498 51 Ru -0.00190 0.00354 0.03012 52 Ru 0.00528 -0.01081 0.03061 53 Ru -0.00659 -0.00286 -0.01137 54 Ru -0.00528 -0.02857 -0.01379 55 Ru 0.00011 -0.00131 1.66550 56 Ru -0.00801 0.01443 -2.32201 57 Ru 0.01416 0.01840 0.43463 58 Ru 0.00024 0.12211 -0.33770 59 Ru -0.00123 -0.01450 0.01881 60 Ru 0.00665 -0.00317 0.00222 61 Ru 0.00167 0.02341 -0.03958 62 Ru -0.01353 -0.03908 0.03746 63 Ru -0.00111 0.00693 1.70208 64 Ru -0.00908 0.01524 -2.29940 65 Ru -0.00667 -0.04081 0.44728 66 Ru 0.00735 -0.00714 -0.38926 67 Ru -0.00114 0.00756 -0.01418 68 Ru -0.00295 -0.00723 0.01220 69 Ru 0.01438 0.01041 0.01890 70 O -0.03422 -0.00046 -0.03224 71 O 0.00486 0.01277 -0.01332 72 O -0.00301 -0.03446 -0.08512 73 O 0.00252 0.02573 -0.02037 74 Ni -0.00272 0.00151 -0.01009 75 H 0.05150 -0.00535 -0.01171 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197713 -0.004471 20.180963 ( 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 0.002944 0.009758 23.325917 ( 0.0000, 0.0000, 0.0000) 9 O 3.202503 0.003048 22.680928 ( 0.0000, 0.0000, 0.0000) 10 O 1.241495 1.554495 21.405314 ( 0.0000, 0.0000, 0.0000) 11 O 5.153277 1.551605 21.403792 ( 0.0000, 0.0000, 0.0000) 12 O 0.014529 0.068493 25.822426 ( 0.0000, 0.0000, 0.0000) 13 O 4.424809 1.535503 24.671432 ( 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 3.198321 3.104982 20.178159 ( 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 -0.002234 3.068957 23.361522 ( 0.0000, 0.0000, 0.0000) 23 O 3.203879 3.084530 22.741110 ( 0.0000, 0.0000, 0.0000) 24 O 1.243314 4.648021 21.410361 ( 0.0000, 0.0000, 0.0000) 25 O 5.148940 4.648557 21.412275 ( 0.0000, 0.0000, 0.0000) 26 O 0.011206 3.113949 25.708797 ( 0.0000, 0.0000, 0.0000) 27 O 4.438195 4.702209 24.679724 ( 0.0000, 0.0000, 0.0000) 28 O 1.980635 4.685198 24.631958 ( 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 3.196921 6.207213 20.177693 ( 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 0.003195 6.139844 23.344585 ( 0.0000, 0.0000, 0.0000) 38 O 3.206823 6.190238 22.732712 ( 0.0000, 0.0000, 0.0000) 39 O 1.257032 7.756521 21.410039 ( 0.0000, 0.0000, 0.0000) 40 O 5.138800 7.756620 21.412628 ( 0.0000, 0.0000, 0.0000) 41 O -0.050774 6.308920 25.914576 ( 0.0000, 0.0000, 0.0000) 42 O 4.437025 7.813519 24.571201 ( 0.0000, 0.0000, 0.0000) 43 O 1.972575 7.826244 24.542402 ( 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 0.000177 -0.022609 21.423078 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197144 1.547826 21.457102 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201173 0.007619 24.901996 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008824 1.500659 24.677954 ( 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 -0.002332 3.104844 21.399899 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193391 4.654352 21.464374 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206200 3.152932 24.846887 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013782 4.663519 24.612114 ( 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 -0.001101 6.214264 21.434488 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196739 7.766802 21.453312 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216511 6.294320 24.814010 ( 0.0000, 0.0000, 0.0000) 70 O 3.092081 6.257403 26.517457 ( 0.0000, 0.0000, 0.0000) 71 O 3.195805 3.077223 26.544984 ( 0.0000, 0.0000, 0.0000) 72 O 3.184307 -0.061172 26.584520 ( 0.0000, 0.0000, 0.0000) 73 O 1.986290 1.541544 24.662480 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.014031 7.832586 24.612929 ( 0.0000, 0.0000, 1.1000) 75 H 0.701631 6.357687 26.535662 ( 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 21:38:37 -3.22 +inf -538.003668 2 1 -0.0001 iter: 2 21:39:42 -1.74 -1.84 -583.001219 35 1 -0.0000 iter: 3 21:40:48 -2.10 -1.32 -536.477959 32 1 -0.0000 iter: 4 21:41:54 -2.69 -2.15 -535.692315 3 1 -0.0000 iter: 5 21:42:58 -2.77 -2.44 -535.489134 3 1 -0.0000 iter: 6 21:44:04 -3.84 -2.62 -535.408702 3 1 -0.0000 iter: 7 21:45:09 -4.25 -3.23 -535.398920 3 1 -0.0000 iter: 8 21:46:14 -4.66 -3.61 -535.398315 2 1 -0.0000 iter: 9 21:47:19 -5.24 -3.63 -535.402037 2 1 -0.0000 iter: 10 21:48:24 -5.34 -3.35 -535.397676 2 1 -0.0000 iter: 11 21:49:29 -5.68 -3.84 -535.397523 2 1 -0.0000 iter: 12 21:50:34 -5.89 -3.90 -535.397297 2 1 -0.0000 iter: 13 21:51:39 -6.19 -3.94 -535.397200 2 1 -0.0000 iter: 14 21:52:45 -6.43 -4.01 -535.396955 2 1 -0.0000 Converged after 14 iterations. Dipole moment: (-60.266176, -48.255429, -0.259918) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000036) 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, 0.000001) 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, -0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000003) 54 Ru ( 0.000000, 0.000000, -0.000005) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000007) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 Ru ( 0.000000, 0.000000, -0.000005) 70 O ( 0.000000, 0.000000, -0.000002) 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, -0.000014) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +399.451596 Potential: -565.692772 External: +0.000000 XC: -393.209516 Entropy (-ST): -0.448210 Local: +24.277842 -------------------------- Free energy: -535.621060 Extrapolated: -535.396955 Dipole-layer corrected work functions: 5.709862, 6.498430 eV Spin contamination: 0.000028 electrons Fermi level: -6.10415 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17991 0.27328 -6.17991 0.27328 0 344 -6.16332 0.25520 -6.16332 0.25520 0 345 -6.15217 0.24108 -6.15218 0.24108 0 346 -6.04456 0.07765 -6.04456 0.07765 1 343 -6.16962 0.26248 -6.16962 0.26248 1 344 -6.12761 0.20507 -6.12761 0.20508 1 345 -6.10851 0.17394 -6.10851 0.17394 1 346 -6.06784 0.10868 -6.06784 0.10869 Gap: 0.039 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.00389 -0.38281 1 O -0.00256 -0.00493 0.52797 2 O -0.46826 0.00617 -0.67656 3 O 0.46896 0.00689 -0.67605 4 O 0.00103 0.01011 -0.00569 5 O 0.00013 0.11083 0.45127 6 O -0.01426 0.01207 -0.03498 7 O 0.01389 0.00910 -0.02905 8 O -0.00684 0.00263 -0.00554 9 O 0.00576 -0.01586 -0.01259 10 O 0.00597 -0.00192 -0.00636 11 O -0.00175 -0.00456 -0.00588 12 O 0.00212 0.05169 0.00714 13 O 0.00721 0.00858 -0.00915 14 O -0.00054 0.00288 -0.32832 15 O -0.00228 -0.01571 0.51927 16 O -0.47191 -0.00553 -0.68252 17 O 0.47247 -0.00467 -0.68357 18 O 0.00207 0.01193 -0.02039 19 O 0.00161 -0.02480 0.07361 20 O 0.00032 -0.01214 -0.05244 21 O -0.00059 -0.01282 -0.05299 22 O -0.00143 0.03115 0.03395 23 O 0.00247 0.01451 -0.01531 24 O 0.01051 0.00921 -0.00624 25 O -0.01423 0.01164 -0.00566 26 O 0.00228 -0.00188 -0.01991 27 O 0.01569 -0.02059 -0.00712 28 O -0.01909 -0.02885 -0.00780 29 O -0.00006 -0.02453 -0.38168 30 O 0.00593 0.01793 0.52040 31 O -0.45968 -0.00251 -0.69250 32 O 0.46292 -0.00617 -0.69283 33 O 0.00023 -0.00901 -0.00589 34 O -0.00478 -0.18494 0.39202 35 O -0.01635 -0.01114 -0.04147 36 O 0.01410 -0.00657 -0.04529 37 O -0.00200 0.00933 0.00679 38 O 0.00309 0.02600 -0.00179 39 O 0.01314 -0.00382 -0.01049 40 O -0.01247 -0.00374 -0.00588 41 O -0.00554 0.06749 -0.05192 42 O -0.09131 -0.03398 -0.00125 43 O 0.08516 -0.03309 0.01821 44 O -0.00158 0.00369 1.35691 45 O 0.00109 0.00263 1.35467 46 O 0.00738 -0.00140 1.34715 47 Ru -0.00120 0.00056 1.68300 48 Ru 0.00271 -0.02640 -2.34313 49 Ru 0.00587 -0.02452 0.39097 50 Ru -0.00056 -0.07476 -0.39896 51 Ru -0.00094 -0.00177 0.03049 52 Ru 0.00355 -0.01640 0.00342 53 Ru -0.00488 0.00951 -0.23264 54 Ru 0.00619 -0.02974 -0.08856 55 Ru 0.00007 -0.00130 1.65257 56 Ru -0.00821 0.01459 -2.34326 57 Ru 0.01394 0.01654 0.42037 58 Ru 0.00023 0.12151 -0.35277 59 Ru -0.00206 -0.01550 0.00392 60 Ru 0.00077 -0.00791 -0.00236 61 Ru 0.00041 0.01107 -0.10752 62 Ru 0.00629 -0.01473 -0.04005 63 Ru -0.00102 0.00683 1.68952 64 Ru -0.00933 0.01646 -2.31994 65 Ru -0.00693 -0.03852 0.43296 66 Ru 0.00724 -0.00941 -0.40219 67 Ru -0.00010 0.00077 -0.03125 68 Ru -0.00516 0.00246 -0.02181 69 Ru -0.00160 0.00670 -0.05032 70 O -0.04302 0.03005 0.04201 71 O -0.00197 -0.00838 0.05577 72 O -0.00737 -0.02300 0.20612 73 O 0.00097 0.01398 -0.00523 74 Ni 0.00744 0.00849 -0.01233 75 H 0.05107 -0.02158 0.01166 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197723 -0.004398 20.181109 ( 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 0.002832 0.009570 23.325927 ( 0.0000, 0.0000, 0.0000) 9 O 3.202565 0.002735 22.681055 ( 0.0000, 0.0000, 0.0000) 10 O 1.241574 1.554520 21.405500 ( 0.0000, 0.0000, 0.0000) 11 O 5.153249 1.551645 21.403988 ( 0.0000, 0.0000, 0.0000) 12 O 0.014583 0.069289 25.822183 ( 0.0000, 0.0000, 0.0000) 13 O 4.424733 1.535559 24.671057 ( 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 3.198343 3.105196 20.178029 ( 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 -0.002291 3.069697 23.362150 ( 0.0000, 0.0000, 0.0000) 23 O 3.203899 3.084764 22.741140 ( 0.0000, 0.0000, 0.0000) 24 O 1.243473 4.648117 21.410417 ( 0.0000, 0.0000, 0.0000) 25 O 5.148720 4.648661 21.412320 ( 0.0000, 0.0000, 0.0000) 26 O 0.011154 3.113757 25.708797 ( 0.0000, 0.0000, 0.0000) 27 O 4.438309 4.702126 24.679739 ( 0.0000, 0.0000, 0.0000) 28 O 1.980512 4.685063 24.631900 ( 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 3.196908 6.207071 20.177627 ( 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 0.003129 6.139913 23.344843 ( 0.0000, 0.0000, 0.0000) 38 O 3.206840 6.190636 22.733061 ( 0.0000, 0.0000, 0.0000) 39 O 1.257113 7.756512 21.410077 ( 0.0000, 0.0000, 0.0000) 40 O 5.138654 7.756593 21.412671 ( 0.0000, 0.0000, 0.0000) 41 O -0.050759 6.309335 25.914994 ( 0.0000, 0.0000, 0.0000) 42 O 4.436070 7.813236 24.571091 ( 0.0000, 0.0000, 0.0000) 43 O 1.973259 7.825925 24.542362 ( 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 0.000145 -0.022512 21.423206 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197178 1.547679 21.457093 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201085 0.007310 24.901513 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008777 1.500540 24.677542 ( 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 -0.002312 3.104827 21.400005 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193413 4.654322 21.464158 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206180 3.152929 24.846686 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013655 4.663223 24.612157 ( 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 -0.001097 6.214320 21.434213 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196682 7.766689 21.453333 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216416 6.294837 24.814074 ( 0.0000, 0.0000, 0.0000) 70 O 3.091937 6.257593 26.517882 ( 0.0000, 0.0000, 0.0000) 71 O 3.195811 3.077251 26.545140 ( 0.0000, 0.0000, 0.0000) 72 O 3.184290 -0.061042 26.585168 ( 0.0000, 0.0000, 0.0000) 73 O 1.986362 1.541586 24.662157 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.014068 7.832396 24.612905 ( 0.0000, 0.0000, 1.1000) 75 H 0.701935 6.356596 26.536084 ( 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 21:55:38 -2.56 +inf -545.719233 3 1 -0.0000 iter: 2 21:56:43 -1.46 -1.63 -626.262629 35 1 -0.0000 iter: 3 21:57:48 -1.81 -1.23 -535.647492 37 1 -0.0000 iter: 4 21:58:53 -2.60 -2.43 -535.449502 3 1 -0.0000 iter: 5 21:59:58 -3.12 -2.86 -535.419777 2 1 -0.0000 iter: 6 22:01:03 -3.80 -3.07 -535.452938 3 1 -0.0000 iter: 7 22:02:08 -4.01 -2.70 -535.404166 3 1 -0.0000 iter: 8 22:03:13 -4.46 -3.22 -535.401827 2 1 -0.0001 iter: 9 22:04:18 -4.60 -3.31 -535.398755 3 1 -0.0001 iter: 10 22:05:23 -5.31 -3.59 -535.398855 2 1 -0.0001 iter: 11 22:06:29 -5.11 -3.47 -535.399318 3 1 -0.0001 iter: 12 22:07:34 -5.85 -3.54 -535.398479 2 1 -0.0001 iter: 13 22:08:40 -6.06 -3.67 -535.398173 2 1 -0.0001 iter: 14 22:09:45 -6.00 -3.78 -535.397771 3 1 -0.0001 iter: 15 22:10:50 -6.44 -3.84 -535.398103 2 1 -0.0001 iter: 16 22:11:54 -6.54 -3.83 -535.397623 2 1 -0.0001 iter: 17 22:12:59 -6.52 -3.91 -535.397433 2 1 -0.0001 iter: 18 22:14:04 -6.56 -4.03 -535.397221 2 1 -0.0001 Converged after 18 iterations. Dipole moment: (-60.249198, -48.262449, -0.263405) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000060) 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, -0.000003) 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, -0.000001) 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, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, -0.000008) 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, -0.000000) 60 Ru ( 0.000000, 0.000000, 0.000002) 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, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, -0.000006) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, -0.000001) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, -0.000014) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +399.512514 Potential: -565.760879 External: +0.000000 XC: -393.198588 Entropy (-ST): -0.448220 Local: +24.273842 -------------------------- Free energy: -535.621331 Extrapolated: -535.397221 Dipole-layer corrected work functions: 5.705339, 6.504486 eV Spin contamination: 0.000017 electrons Fermi level: -6.10491 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.17912 0.27173 -6.17912 0.27173 0 344 -6.16551 0.25689 -6.16551 0.25689 0 345 -6.15115 0.23866 -6.15115 0.23867 0 346 -6.04584 0.07827 -6.04584 0.07827 1 343 -6.17214 0.26441 -6.17214 0.26442 1 344 -6.12696 0.20282 -6.12696 0.20283 1 345 -6.10987 0.17492 -6.10987 0.17492 1 346 -6.06818 0.10805 -6.06818 0.10806 Gap: 0.040 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00016 0.00278 -0.35741 1 O -0.00264 -0.00495 0.53424 2 O -0.46186 0.00627 -0.67666 3 O 0.46257 0.00699 -0.67608 4 O 0.00083 0.01124 0.00549 5 O -0.00003 0.11046 0.44887 6 O -0.01712 0.01134 -0.02754 7 O 0.01676 0.00829 -0.02169 8 O -0.00860 0.03159 -0.01147 9 O 0.00394 -0.00980 -0.01066 10 O 0.00989 0.00077 0.00476 11 O -0.00621 -0.00056 0.00521 12 O 0.00574 0.02989 0.01766 13 O 0.00268 0.01594 0.01414 14 O -0.00065 0.00289 -0.30396 15 O -0.00240 -0.01585 0.52345 16 O -0.46545 -0.00555 -0.68294 17 O 0.46600 -0.00471 -0.68404 18 O 0.00215 0.00613 -0.00638 19 O 0.00191 -0.02490 0.07532 20 O -0.00295 -0.01165 -0.04549 21 O 0.00263 -0.01232 -0.04604 22 O -0.00346 0.02593 0.04494 23 O 0.00167 0.01346 -0.00053 24 O 0.01138 0.00853 0.00229 25 O -0.01008 0.01002 0.00228 26 O -0.00014 -0.00885 -0.00427 27 O 0.00305 -0.02623 0.01599 28 O -0.01713 -0.02524 0.01685 29 O 0.00041 -0.02468 -0.35706 30 O 0.00575 0.01834 0.52612 31 O -0.45328 -0.00269 -0.69289 32 O 0.45647 -0.00637 -0.69314 33 O -0.00088 -0.00303 0.00787 34 O -0.00489 -0.18713 0.39514 35 O -0.01919 -0.01084 -0.03483 36 O 0.01694 -0.00618 -0.03869 37 O -0.00365 0.00800 0.02704 38 O 0.00690 0.01827 0.00281 39 O 0.00856 -0.00340 -0.00267 40 O -0.00950 -0.00295 -0.00087 41 O -0.01771 0.01085 -0.02374 42 O -0.05826 -0.02022 0.01408 43 O 0.05151 -0.03150 0.03211 44 O -0.00168 0.00381 1.35623 45 O 0.00112 0.00238 1.35578 46 O 0.00773 -0.00145 1.34804 47 Ru -0.00109 0.00083 1.70066 48 Ru 0.00279 -0.02589 -2.31792 49 Ru 0.00591 -0.02544 0.39778 50 Ru -0.00056 -0.07564 -0.38713 51 Ru -0.00037 -0.00182 0.03246 52 Ru 0.00345 -0.00582 0.01896 53 Ru -0.00603 0.01334 -0.18043 54 Ru 0.00370 -0.02434 -0.04574 55 Ru 0.00013 -0.00141 1.66939 56 Ru -0.00817 0.01517 -2.31746 57 Ru 0.01396 0.01702 0.42653 58 Ru 0.00027 0.11997 -0.34054 59 Ru -0.00206 -0.00746 0.01351 60 Ru 0.00150 -0.00245 0.01598 61 Ru 0.00161 0.00488 -0.07392 62 Ru 0.00637 0.00696 -0.00326 63 Ru -0.00108 0.00679 1.70651 64 Ru -0.00915 0.01544 -2.29377 65 Ru -0.00685 -0.03802 0.43780 66 Ru 0.00730 -0.00828 -0.39110 67 Ru -0.00119 0.00483 -0.00940 68 Ru -0.00171 0.00083 -0.00463 69 Ru -0.00351 -0.01293 -0.02118 70 O -0.02813 0.02007 0.03303 71 O -0.00148 -0.00655 0.04308 72 O -0.00485 0.00710 0.19102 73 O -0.00634 0.01659 0.02133 74 Ni 0.00657 0.00859 -0.00366 75 H 0.03475 -0.03260 0.01920 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197817 -0.003186 20.182903 ( 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 0.001070 0.009286 23.325122 ( 0.0000, 0.0000, 0.0000) 9 O 3.203249 -0.000835 22.682527 ( 0.0000, 0.0000, 0.0000) 10 O 1.242867 1.554681 21.408361 ( 0.0000, 0.0000, 0.0000) 11 O 5.152499 1.551999 21.406986 ( 0.0000, 0.0000, 0.0000) 12 O 0.015328 0.076733 25.821646 ( 0.0000, 0.0000, 0.0000) 13 O 4.424582 1.538306 24.669885 ( 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 3.198666 3.106490 20.177352 ( 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 -0.003205 3.077569 23.370983 ( 0.0000, 0.0000, 0.0000) 23 O 3.204159 3.086983 22.742340 ( 0.0000, 0.0000, 0.0000) 24 O 1.245605 4.648932 21.411563 ( 0.0000, 0.0000, 0.0000) 25 O 5.146438 4.649592 21.413284 ( 0.0000, 0.0000, 0.0000) 26 O 0.010373 3.110290 25.708862 ( 0.0000, 0.0000, 0.0000) 27 O 4.439056 4.700213 24.682405 ( 0.0000, 0.0000, 0.0000) 28 O 1.978880 4.683221 24.633854 ( 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 3.196625 6.205967 20.178058 ( 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 0.002138 6.141070 23.349084 ( 0.0000, 0.0000, 0.0000) 38 O 3.207570 6.194851 22.737639 ( 0.0000, 0.0000, 0.0000) 39 O 1.257891 7.756085 21.411152 ( 0.0000, 0.0000, 0.0000) 40 O 5.136849 7.756019 21.413474 ( 0.0000, 0.0000, 0.0000) 41 O -0.052664 6.310371 25.920468 ( 0.0000, 0.0000, 0.0000) 42 O 4.426250 7.811591 24.573417 ( 0.0000, 0.0000, 0.0000) 43 O 1.981824 7.822586 24.545490 ( 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 -0.000337 -0.022325 21.427029 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197735 1.545601 21.459749 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200041 0.007227 24.898175 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008355 1.498177 24.671825 ( 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 -0.002377 3.104242 21.402684 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193861 4.653914 21.464237 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206193 3.153829 24.843021 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.012516 4.660534 24.615036 ( 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 -0.001276 6.214780 21.431763 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195932 7.765806 21.454757 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.215928 6.298130 24.817730 ( 0.0000, 0.0000, 0.0000) 70 O 3.092059 6.258262 26.524819 ( 0.0000, 0.0000, 0.0000) 71 O 3.195797 3.077723 26.547334 ( 0.0000, 0.0000, 0.0000) 72 O 3.184398 -0.054001 26.597844 ( 0.0000, 0.0000, 0.0000) 73 O 1.985964 1.543900 24.662223 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.015541 7.831502 24.613904 ( 0.0000, 0.0000, 1.1000) 75 H 0.702470 6.339232 26.545006 ( 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 22:16:57 -2.52 +inf -535.511356 4 1 -0.0001 iter: 2 22:18:03 -3.06 -2.61 -536.302823 3 1 -0.0000 iter: 3 22:19:08 -3.32 -2.15 -535.560616 2 1 -0.0001 iter: 4 22:20:13 -4.02 -2.45 -535.404419 2 1 -0.0001 iter: 5 22:21:19 -4.56 -3.10 -535.397939 3 1 -0.0001 iter: 6 22:22:24 -4.61 -3.21 -535.394102 3 1 -0.0001 iter: 7 22:23:29 -4.99 -3.17 -535.401684 2 1 -0.0001 iter: 8 22:24:34 -5.02 -3.04 -535.391766 2 1 -0.0001 iter: 9 22:25:40 -5.18 -3.34 -535.391391 2 1 -0.0001 iter: 10 22:26:45 -5.26 -3.45 -535.391327 2 1 -0.0001 iter: 11 22:27:51 -5.47 -3.46 -535.390502 2 1 -0.0000 iter: 12 22:28:56 -5.38 -3.56 -535.390832 2 1 -0.0001 iter: 13 22:30:01 -5.07 -3.53 -535.389805 2 1 -0.0000 iter: 14 22:31:06 -5.53 -3.64 -535.389977 2 1 -0.0001 iter: 15 22:32:12 -5.61 -3.72 -535.389643 2 1 -0.0000 iter: 16 22:33:17 -5.34 -3.80 -535.389553 2 1 -0.0000 iter: 17 22:34:22 -5.55 -3.89 -535.389492 2 1 +0.0000 iter: 18 22:35:27 -5.99 -3.85 -535.390421 2 1 +0.0000 iter: 19 22:36:33 -6.09 -3.69 -535.389479 2 1 +0.0000 iter: 20 22:37:39 -6.32 -3.99 -535.389496 2 1 +0.0000 iter: 21 22:38:44 -6.28 -4.02 -535.389460 2 1 +0.0000 Converged after 21 iterations. Dipole moment: (-59.863910, -49.055506, -0.276623) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000002) 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, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +396.731422 Potential: -563.392697 External: +0.000000 XC: -392.795524 Entropy (-ST): -0.450375 Local: +24.292527 -------------------------- Free energy: -535.614647 Extrapolated: -535.389460 Dipole-layer corrected work functions: 5.705469, 6.544718 eV Spin contamination: 0.000012 electrons Fermi level: -6.12509 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19853 0.27095 -6.19853 0.27095 0 344 -6.18514 0.25623 -6.18514 0.25623 0 345 -6.17069 0.23780 -6.17069 0.23780 0 346 -6.06653 0.07887 -6.06653 0.07887 1 343 -6.19183 0.26388 -6.19183 0.26388 1 344 -6.14702 0.20264 -6.14702 0.20264 1 345 -6.13059 0.17582 -6.13059 0.17582 1 346 -6.08952 0.10976 -6.08952 0.10976 Gap: 0.039 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 0.00465 -0.36357 1 O -0.00297 -0.00311 0.53709 2 O -0.45863 0.00624 -0.67808 3 O 0.45923 0.00688 -0.67758 4 O -0.00192 -0.02441 -0.03137 5 O -0.00106 0.11034 0.49283 6 O -0.01439 0.01103 -0.02956 7 O 0.01411 0.00847 -0.02355 8 O 0.00501 -0.03290 0.02676 9 O -0.01590 0.06854 -0.00789 10 O -0.01938 0.00612 0.01774 11 O 0.01763 0.00804 0.00907 12 O 0.00947 -0.15488 0.02200 13 O -0.00396 -0.03651 -0.00467 14 O -0.00089 0.00289 -0.30823 15 O -0.00242 -0.01496 0.52725 16 O -0.46245 -0.00533 -0.68440 17 O 0.46292 -0.00447 -0.68553 18 O 0.00129 -0.04616 0.03564 19 O 0.00217 -0.02799 0.10985 20 O 0.00172 -0.00915 -0.05186 21 O -0.00203 -0.01083 -0.05247 22 O 0.01128 -0.15740 -0.19845 23 O -0.00156 -0.03287 -0.04087 24 O -0.05853 -0.02019 0.00125 25 O 0.07627 -0.02488 -0.00519 26 O 0.00093 -0.00562 0.02649 27 O -0.04957 0.06958 0.01108 28 O 0.02310 0.06773 0.01533 29 O -0.00002 -0.02797 -0.35792 30 O 0.00559 0.01880 0.52823 31 O -0.45028 -0.00297 -0.69484 32 O 0.45336 -0.00664 -0.69502 33 O 0.00004 0.01812 -0.00258 34 O -0.00498 -0.18963 0.37631 35 O -0.01743 -0.01099 -0.03189 36 O 0.01561 -0.00601 -0.03533 37 O 0.00145 -0.02458 -0.07162 38 O -0.00897 -0.10196 -0.09630 39 O -0.03367 0.00548 -0.01037 40 O 0.03907 0.00562 -0.01873 41 O 0.17317 0.03685 0.00214 42 O 0.28926 0.04609 0.01191 43 O -0.28813 0.07659 0.00990 44 O -0.00206 0.00301 1.34556 45 O 0.00118 0.00220 1.34656 46 O 0.00739 -0.00151 1.33716 47 Ru -0.00111 0.00190 1.70535 48 Ru 0.00308 -0.02751 -2.32808 49 Ru 0.00650 -0.02477 0.41387 50 Ru -0.00061 -0.07826 -0.37477 51 Ru 0.00723 -0.01863 -0.09195 52 Ru -0.00324 0.07188 -0.02208 53 Ru 0.00330 0.11619 0.52291 54 Ru 0.00218 0.10723 0.01824 55 Ru 0.00016 -0.00149 1.67595 56 Ru -0.00769 0.01554 -2.32664 57 Ru 0.01347 0.01636 0.42505 58 Ru 0.00013 0.11476 -0.33817 59 Ru 0.00584 0.06193 0.01504 60 Ru -0.01006 0.05630 0.05870 61 Ru -0.01143 -0.02125 0.23001 62 Ru 0.00703 0.14622 0.04820 63 Ru -0.00107 0.00548 1.71229 64 Ru -0.00842 0.01567 -2.30325 65 Ru -0.00636 -0.03681 0.43983 66 Ru 0.00766 0.00273 -0.38917 67 Ru -0.00253 -0.01405 0.10694 68 Ru 0.00760 -0.01265 -0.04306 69 Ru -0.02891 -0.24966 0.16574 70 O -0.02630 -0.01357 -0.16348 71 O -0.00100 0.00536 -0.21695 72 O -0.00760 -0.02297 -0.56302 73 O -0.02053 -0.03226 -0.01060 74 Ni 0.00023 -0.00756 0.05621 75 H -0.08490 0.00826 -0.07492 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197746 -0.004043 20.181573 ( 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 0.002324 0.009464 23.325777 ( 0.0000, 0.0000, 0.0000) 9 O 3.202710 0.001975 22.681448 ( 0.0000, 0.0000, 0.0000) 10 O 1.241960 1.554665 21.406287 ( 0.0000, 0.0000, 0.0000) 11 O 5.153017 1.551854 21.404775 ( 0.0000, 0.0000, 0.0000) 12 O 0.014915 0.070942 25.822310 ( 0.0000, 0.0000, 0.0000) 13 O 4.424689 1.536204 24.670837 ( 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 3.198429 3.105618 20.177929 ( 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 -0.002489 3.071546 23.364321 ( 0.0000, 0.0000, 0.0000) 23 O 3.203966 3.085483 22.741383 ( 0.0000, 0.0000, 0.0000) 24 O 1.243950 4.648429 21.410751 ( 0.0000, 0.0000, 0.0000) 25 O 5.148228 4.648994 21.412577 ( 0.0000, 0.0000, 0.0000) 26 O 0.010970 3.112763 25.708874 ( 0.0000, 0.0000, 0.0000) 27 O 4.438432 4.701501 24.680436 ( 0.0000, 0.0000, 0.0000) 28 O 1.979968 4.684574 24.632506 ( 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 3.196818 6.206867 20.177793 ( 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 0.002847 6.140263 23.346059 ( 0.0000, 0.0000, 0.0000) 38 O 3.207050 6.191690 22.734082 ( 0.0000, 0.0000, 0.0000) 39 O 1.257289 7.756439 21.410301 ( 0.0000, 0.0000, 0.0000) 40 O 5.138225 7.756487 21.412803 ( 0.0000, 0.0000, 0.0000) 41 O -0.050902 6.309904 25.916551 ( 0.0000, 0.0000, 0.0000) 42 O 4.434079 7.812714 24.572062 ( 0.0000, 0.0000, 0.0000) 43 O 1.974803 7.824929 24.543602 ( 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 0.000050 -0.022517 21.424200 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197324 1.547331 21.457659 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200774 0.007392 24.900741 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008714 1.500440 24.675844 ( 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 -0.002315 3.104900 21.400711 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193473 4.654530 21.464353 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206142 3.153035 24.845796 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013434 4.662940 24.612691 ( 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 -0.001147 6.214592 21.433949 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196511 7.766502 21.453487 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216076 6.295054 24.815099 ( 0.0000, 0.0000, 0.0000) 70 O 3.091692 6.257830 26.519508 ( 0.0000, 0.0000, 0.0000) 71 O 3.195768 3.077304 26.545454 ( 0.0000, 0.0000, 0.0000) 72 O 3.184327 -0.059187 26.588250 ( 0.0000, 0.0000, 0.0000) 73 O 1.986143 1.542073 24.662262 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.014516 7.832286 24.613532 ( 0.0000, 0.0000, 1.1000) 75 H 0.702162 6.351412 26.538451 ( 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 22:41:38 -2.61 +inf -538.212677 4 1 +0.0000 iter: 2 22:42:45 -2.04 -1.94 -563.783322 4 1 +0.0000 iter: 3 22:43:50 -2.20 -1.40 -535.842605 4 1 +0.0000 iter: 4 22:44:55 -3.23 -2.38 -535.569122 3 1 +0.0000 iter: 5 22:46:01 -3.87 -2.59 -535.445028 3 1 +0.0000 iter: 6 22:47:06 -4.11 -2.90 -535.406566 3 1 +0.0000 iter: 7 22:48:12 -4.45 -3.18 -535.406557 2 1 +0.0000 iter: 8 22:49:17 -4.71 -3.07 -535.421645 2 1 +0.0000 iter: 9 22:50:22 -4.83 -2.96 -535.400139 3 1 +0.0000 iter: 10 22:51:26 -5.16 -3.38 -535.399497 3 1 +0.0000 iter: 11 22:52:31 -5.53 -3.46 -535.398833 2 1 +0.0000 iter: 12 22:53:37 -5.65 -3.56 -535.398599 2 1 +0.0000 iter: 13 22:54:42 -5.68 -3.49 -535.399370 2 1 +0.0000 iter: 14 22:55:47 -6.22 -3.54 -535.398385 2 1 +0.0000 iter: 15 22:56:53 -6.16 -3.68 -535.398320 2 1 +0.0000 iter: 16 22:57:57 -5.66 -3.75 -535.398890 2 1 +0.0000 iter: 17 22:59:00 -6.11 -3.60 -535.397749 2 1 +0.0000 iter: 18 23:00:05 -5.93 -3.77 -535.398036 2 1 -0.0000 iter: 19 23:01:10 -5.85 -3.88 -535.397888 2 1 -0.0000 iter: 20 23:02:15 -6.42 -3.89 -535.397622 2 1 -0.0000 iter: 21 23:03:19 -6.29 -3.97 -535.397896 1 1 -0.0000 iter: 22 23:04:24 -6.36 -3.96 -535.397601 2 1 -0.0000 iter: 23 23:05:29 -6.59 -4.20 -535.397674 2 1 -0.0000 Converged after 23 iterations. Dipole moment: (-60.187803, -48.473783, -0.267571) |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, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.103155 Potential: -564.497289 External: +0.000000 XC: -393.065593 Entropy (-ST): -0.448877 Local: +24.286490 -------------------------- Free energy: -535.622112 Extrapolated: -535.397674 Dipole-layer corrected work functions: 5.703181, 6.514967 eV Spin contamination: 0.000004 electrons Fermi level: -6.10907 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18243 0.27088 -6.18243 0.27088 0 344 -6.17009 0.25737 -6.17009 0.25737 0 345 -6.15449 0.23756 -6.15449 0.23756 0 346 -6.05048 0.07884 -6.05048 0.07884 1 343 -6.17690 0.26507 -6.17690 0.26507 1 344 -6.13068 0.20213 -6.13068 0.20213 1 345 -6.11436 0.17547 -6.11436 0.17547 1 346 -6.07241 0.10815 -6.07241 0.10815 Gap: 0.040 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 0.00418 -0.35903 1 O -0.00289 -0.00475 0.52918 2 O -0.46162 0.00631 -0.67596 3 O 0.46229 0.00701 -0.67538 4 O 0.00026 0.00467 -0.00721 5 O 0.00002 0.11063 0.45220 6 O -0.01386 0.01126 -0.02930 7 O 0.01344 0.00829 -0.02358 8 O -0.00538 0.02144 -0.01739 9 O 0.00060 -0.00152 -0.00840 10 O -0.00026 0.00051 0.00069 11 O 0.00210 -0.00138 0.00108 12 O 0.00367 0.00809 0.02628 13 O 0.00971 0.00787 0.00666 14 O -0.00059 0.00354 -0.30617 15 O -0.00249 -0.01600 0.51853 16 O -0.46516 -0.00553 -0.68221 17 O 0.46568 -0.00470 -0.68332 18 O 0.00090 -0.00542 -0.00101 19 O 0.00216 -0.02635 0.07735 20 O 0.00001 -0.01175 -0.04667 21 O -0.00034 -0.01257 -0.04729 22 O -0.00234 -0.02278 -0.01126 23 O 0.00098 0.00244 -0.00460 24 O -0.00317 0.00084 -0.00105 25 O 0.00779 0.00073 -0.00126 26 O -0.00165 0.00558 -0.00175 27 O -0.00355 -0.00980 0.00537 28 O -0.00808 -0.01378 0.00304 29 O 0.00022 -0.02639 -0.36012 30 O 0.00570 0.01872 0.52113 31 O -0.45311 -0.00279 -0.69250 32 O 0.45628 -0.00644 -0.69272 33 O -0.00037 0.00310 -0.00014 34 O -0.00457 -0.18670 0.39177 35 O -0.01564 -0.01075 -0.03660 36 O 0.01331 -0.00608 -0.04012 37 O -0.00161 0.00098 -0.00573 38 O 0.00446 0.00009 -0.01616 39 O 0.00204 -0.00154 -0.00463 40 O -0.00041 -0.00041 -0.00303 41 O -0.01112 -0.01813 -0.01278 42 O -0.00540 -0.00988 -0.01234 43 O 0.00806 -0.00091 -0.01244 44 O -0.00178 0.00365 1.36287 45 O 0.00119 0.00200 1.36402 46 O 0.00787 -0.00120 1.35587 47 Ru -0.00107 0.00080 1.71060 48 Ru 0.00289 -0.02581 -2.31902 49 Ru 0.00602 -0.02300 0.39780 50 Ru -0.00050 -0.07700 -0.38830 51 Ru -0.00254 0.00105 0.02799 52 Ru 0.00461 -0.00342 0.01011 53 Ru -0.00207 -0.01058 -0.05666 54 Ru -0.00163 -0.00974 0.00678 55 Ru 0.00013 -0.00134 1.67945 56 Ru -0.00798 0.01514 -2.31775 57 Ru 0.01402 0.02015 0.43152 58 Ru 0.00026 0.11791 -0.34293 59 Ru -0.00231 -0.00050 0.00430 60 Ru 0.00451 -0.00575 0.00322 61 Ru 0.00244 0.00267 -0.02983 62 Ru -0.00841 -0.01573 0.02299 63 Ru -0.00109 0.00663 1.71658 64 Ru -0.00897 0.01534 -2.29446 65 Ru -0.00701 -0.04093 0.44007 66 Ru 0.00761 -0.00394 -0.39415 67 Ru -0.00286 0.00407 -0.01016 68 Ru 0.00088 -0.00114 0.02101 69 Ru 0.00449 0.02094 0.00333 70 O -0.01925 0.01480 -0.00331 71 O -0.00064 -0.00415 -0.00340 72 O -0.00212 -0.00721 0.03362 73 O -0.01326 0.01131 0.01027 74 Ni -0.00035 0.00508 -0.00446 75 H 0.01726 0.01218 -0.00911 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197742 -0.004060 20.181588 ( 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 0.002262 0.009771 23.325596 ( 0.0000, 0.0000, 0.0000) 9 O 3.202721 0.001916 22.681387 ( 0.0000, 0.0000, 0.0000) 10 O 1.241995 1.554657 21.406368 ( 0.0000, 0.0000, 0.0000) 11 O 5.153007 1.551836 21.404887 ( 0.0000, 0.0000, 0.0000) 12 O 0.014867 0.071020 25.822455 ( 0.0000, 0.0000, 0.0000) 13 O 4.424723 1.536285 24.670782 ( 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 3.198458 3.105607 20.177980 ( 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 -0.002539 3.071171 23.364128 ( 0.0000, 0.0000, 0.0000) 23 O 3.203954 3.085542 22.741411 ( 0.0000, 0.0000, 0.0000) 24 O 1.243913 4.648421 21.410772 ( 0.0000, 0.0000, 0.0000) 25 O 5.148310 4.648966 21.412595 ( 0.0000, 0.0000, 0.0000) 26 O 0.010919 3.112885 25.708959 ( 0.0000, 0.0000, 0.0000) 27 O 4.438396 4.701454 24.680553 ( 0.0000, 0.0000, 0.0000) 28 O 1.979865 4.684485 24.632545 ( 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 3.196823 6.206851 20.177829 ( 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 0.002810 6.140085 23.345964 ( 0.0000, 0.0000, 0.0000) 38 O 3.207094 6.191676 22.733987 ( 0.0000, 0.0000, 0.0000) 39 O 1.257317 7.756403 21.410296 ( 0.0000, 0.0000, 0.0000) 40 O 5.138197 7.756461 21.412818 ( 0.0000, 0.0000, 0.0000) 41 O -0.051096 6.309504 25.916381 ( 0.0000, 0.0000, 0.0000) 42 O 4.433954 7.812616 24.571686 ( 0.0000, 0.0000, 0.0000) 43 O 1.974757 7.824957 24.543245 ( 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 0.000018 -0.022491 21.424421 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197375 1.547290 21.457655 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200778 0.007258 24.900523 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008658 1.500330 24.676187 ( 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 -0.002336 3.104914 21.400674 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193546 4.654379 21.464317 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206197 3.153009 24.845867 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013288 4.662792 24.613207 ( 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 -0.001188 6.214595 21.433743 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196533 7.766407 21.453747 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216198 6.295321 24.815290 ( 0.0000, 0.0000, 0.0000) 70 O 3.091508 6.258275 26.519573 ( 0.0000, 0.0000, 0.0000) 71 O 3.195769 3.077216 26.545409 ( 0.0000, 0.0000, 0.0000) 72 O 3.184265 -0.059529 26.588467 ( 0.0000, 0.0000, 0.0000) 73 O 1.986005 1.542119 24.662229 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.014441 7.832341 24.613218 ( 0.0000, 0.0000, 1.1000) 75 H 0.702190 6.352203 26.538050 ( 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 23:08:23 -3.91 +inf -535.939184 3 1 -0.0000 iter: 2 23:09:28 -2.52 -2.20 -544.471016 3 1 -0.0000 iter: 3 23:10:33 -2.81 -1.66 -535.545439 3 1 -0.0000 iter: 4 23:11:38 -3.38 -2.59 -535.422786 3 1 -0.0000 iter: 5 23:12:43 -3.70 -2.99 -535.399547 3 1 -0.0000 iter: 6 23:13:49 -4.70 -3.47 -535.400484 2 1 -0.0000 iter: 7 23:14:54 -4.94 -3.56 -535.398345 2 1 -0.0000 iter: 8 23:15:59 -5.49 -4.00 -535.398165 2 1 -0.0000 iter: 9 23:17:05 -5.91 -4.10 -535.397920 2 1 -0.0000 iter: 10 23:18:10 -6.20 -4.23 -535.398115 2 1 -0.0000 Converged after 10 iterations. Dipole moment: (-60.145478, -48.459446, -0.268118) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000011) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000004) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.185394 Potential: -564.577521 External: +0.000000 XC: -393.069388 Entropy (-ST): -0.448193 Local: +24.287497 -------------------------- Free energy: -535.622211 Extrapolated: -535.398115 Dipole-layer corrected work functions: 5.704151, 6.517597 eV Spin contamination: 0.000006 electrons Fermi level: -6.11087 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18375 0.27039 -6.18376 0.27039 0 344 -6.17272 0.25834 -6.17272 0.25834 0 345 -6.15556 0.23655 -6.15556 0.23655 0 346 -6.05231 0.07888 -6.05231 0.07888 1 343 -6.17976 0.26621 -6.17976 0.26621 1 344 -6.13177 0.20099 -6.13177 0.20099 1 345 -6.11679 0.17651 -6.11679 0.17651 1 346 -6.07393 0.10775 -6.07393 0.10775 Gap: 0.041 eV Transition (v -> c): (s=0, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00012 0.00363 -0.36153 1 O -0.00275 -0.00461 0.53146 2 O -0.45882 0.00630 -0.68113 3 O 0.45947 0.00700 -0.68055 4 O -0.00040 0.00891 -0.00985 5 O -0.00021 0.11118 0.45470 6 O -0.01502 0.01141 -0.02793 7 O 0.01465 0.00854 -0.02191 8 O -0.00520 0.02057 -0.00221 9 O -0.00057 0.00649 -0.01408 10 O 0.00235 0.00158 0.00309 11 O -0.00063 -0.00003 0.00183 12 O 0.00471 0.00690 0.01840 13 O 0.00321 0.00866 0.00089 14 O -0.00062 0.00372 -0.30802 15 O -0.00237 -0.01583 0.52149 16 O -0.46265 -0.00559 -0.68731 17 O 0.46317 -0.00472 -0.68833 18 O 0.00192 -0.00435 -0.00074 19 O 0.00208 -0.02563 0.08224 20 O -0.00055 -0.01116 -0.04684 21 O 0.00032 -0.01213 -0.04722 22 O -0.00309 -0.03212 -0.03047 23 O 0.00046 0.00536 -0.01276 24 O -0.00508 -0.00017 -0.00036 25 O 0.00882 -0.00031 -0.00219 26 O -0.00145 0.01029 0.00680 27 O -0.00864 -0.00280 0.00869 28 O -0.00470 -0.00633 0.00756 29 O 0.00011 -0.02656 -0.36065 30 O 0.00582 0.01883 0.52405 31 O -0.45042 -0.00276 -0.69730 32 O 0.45357 -0.00643 -0.69755 33 O -0.00032 0.00244 -0.00167 34 O -0.00489 -0.18780 0.39574 35 O -0.01711 -0.01078 -0.03374 36 O 0.01495 -0.00604 -0.03743 37 O -0.00199 0.00338 -0.00031 38 O 0.00287 -0.00469 -0.02838 39 O 0.00221 -0.00281 -0.00748 40 O -0.00178 -0.00210 -0.00825 41 O 0.01418 0.00956 -0.03638 42 O 0.01201 -0.01259 -0.00125 43 O -0.01918 -0.00127 0.00574 44 O -0.00167 0.00358 1.37160 45 O 0.00113 0.00200 1.37148 46 O 0.00750 -0.00117 1.36347 47 Ru -0.00110 0.00092 1.69304 48 Ru 0.00288 -0.02518 -2.31432 49 Ru 0.00598 -0.02450 0.40823 50 Ru -0.00048 -0.07749 -0.38297 51 Ru 0.00209 -0.00084 -0.00011 52 Ru 0.00002 0.01052 0.00579 53 Ru -0.00651 0.02311 0.00811 54 Ru 0.00312 -0.02109 0.00018 55 Ru 0.00014 -0.00134 1.66277 56 Ru -0.00806 0.01487 -2.31288 57 Ru 0.01371 0.01822 0.43273 58 Ru 0.00027 0.11881 -0.33868 59 Ru 0.00125 0.00041 0.00974 60 Ru -0.00115 0.00865 0.01436 61 Ru -0.00548 -0.00047 -0.00176 62 Ru 0.00783 0.03192 0.00820 63 Ru -0.00108 0.00663 1.69914 64 Ru -0.00892 0.01482 -2.28964 65 Ru -0.00704 -0.03891 0.44530 66 Ru 0.00759 -0.00461 -0.39012 67 Ru 0.00057 -0.00064 0.01129 68 Ru -0.00055 -0.00083 -0.02001 69 Ru -0.01004 -0.04947 0.03155 70 O -0.03096 0.01861 -0.01564 71 O -0.00155 -0.00600 -0.01146 72 O -0.00264 -0.00485 0.00120 73 O -0.00843 0.00754 0.00296 74 Ni 0.00487 0.00869 0.00632 75 H 0.01441 -0.00626 -0.00550 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197721 -0.004011 20.181528 ( 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 0.002136 0.010669 23.325291 ( 0.0000, 0.0000, 0.0000) 9 O 3.202711 0.001985 22.681090 ( 0.0000, 0.0000, 0.0000) 10 O 1.242103 1.554673 21.406510 ( 0.0000, 0.0000, 0.0000) 11 O 5.152944 1.551829 21.405076 ( 0.0000, 0.0000, 0.0000) 12 O 0.014802 0.071021 25.822829 ( 0.0000, 0.0000, 0.0000) 13 O 4.424746 1.536454 24.670579 ( 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 3.198531 3.105652 20.178111 ( 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 -0.002664 3.069886 23.363178 ( 0.0000, 0.0000, 0.0000) 23 O 3.203906 3.085772 22.741309 ( 0.0000, 0.0000, 0.0000) 24 O 1.243747 4.648438 21.410803 ( 0.0000, 0.0000, 0.0000) 25 O 5.148561 4.648935 21.412596 ( 0.0000, 0.0000, 0.0000) 26 O 0.010814 3.113457 25.709184 ( 0.0000, 0.0000, 0.0000) 27 O 4.438217 4.701320 24.680764 ( 0.0000, 0.0000, 0.0000) 28 O 1.979646 4.684286 24.632613 ( 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 3.196833 6.206893 20.177863 ( 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 0.002739 6.139720 23.345742 ( 0.0000, 0.0000, 0.0000) 38 O 3.207165 6.191596 22.733409 ( 0.0000, 0.0000, 0.0000) 39 O 1.257365 7.756315 21.410234 ( 0.0000, 0.0000, 0.0000) 40 O 5.138164 7.756401 21.412774 ( 0.0000, 0.0000, 0.0000) 41 O -0.051364 6.308510 25.915605 ( 0.0000, 0.0000, 0.0000) 42 O 4.434150 7.812258 24.570891 ( 0.0000, 0.0000, 0.0000) 43 O 1.974049 7.825046 24.542584 ( 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 0.000014 -0.022458 21.424613 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197423 1.547401 21.457430 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200756 0.006950 24.900485 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008609 1.500322 24.677052 ( 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 -0.002339 3.104990 21.400559 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193609 4.654330 21.464280 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206210 3.152810 24.846207 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.013179 4.662983 24.614084 ( 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 -0.001225 6.214642 21.433633 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196593 7.766228 21.453828 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.216289 6.295254 24.815726 ( 0.0000, 0.0000, 0.0000) 70 O 3.090795 6.259493 26.519544 ( 0.0000, 0.0000, 0.0000) 71 O 3.195745 3.076921 26.545316 ( 0.0000, 0.0000, 0.0000) 72 O 3.184117 -0.060556 26.588594 ( 0.0000, 0.0000, 0.0000) 73 O 1.985721 1.542106 24.662026 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.014293 7.832609 24.612545 ( 0.0000, 0.0000, 1.1000) 75 H 0.702289 6.354167 26.536851 ( 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 23:21:03 -2.93 +inf -542.082657 3 1 -0.0000 iter: 2 23:22:09 -1.34 -1.64 -646.161069 35 1 -0.0000 iter: 3 23:23:15 -1.74 -1.17 -538.340996 35 1 -0.0000 iter: 4 23:24:20 -2.21 -1.97 -536.133672 3 1 -0.0000 iter: 5 23:25:25 -2.24 -2.28 -535.858724 4 1 -0.0000 iter: 6 23:26:31 -3.30 -2.27 -535.448735 3 1 -0.0000 iter: 7 23:27:36 -3.69 -2.89 -535.411796 3 1 -0.0000 iter: 8 23:28:41 -3.86 -3.19 -535.405347 3 1 -0.0000 iter: 9 23:29:46 -4.46 -3.15 -535.420546 3 1 -0.0000 iter: 10 23:30:52 -4.54 -3.02 -535.402510 3 1 -0.0000 iter: 11 23:31:57 -4.81 -3.26 -535.399371 3 1 -0.0000 iter: 12 23:33:02 -5.13 -3.67 -535.399197 2 1 -0.0000 iter: 13 23:34:07 -5.65 -3.70 -535.398936 2 1 -0.0000 iter: 14 23:35:12 -5.69 -3.70 -535.399222 2 1 -0.0000 iter: 15 23:36:17 -6.06 -3.69 -535.398787 2 1 +0.0000 iter: 16 23:37:22 -6.16 -3.81 -535.398471 2 1 +0.0000 iter: 17 23:38:28 -6.48 -3.95 -535.398732 2 1 +0.0000 iter: 18 23:39:33 -6.35 -3.84 -535.398065 3 1 +0.0000 iter: 19 23:40:38 -6.92 -4.07 -535.398069 2 1 +0.0000 Converged after 19 iterations. Dipole moment: (-60.090287, -48.432861, -0.265483) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, -0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +399.064156 Potential: -565.417138 External: +0.000000 XC: -393.104152 Entropy (-ST): -0.448120 Local: +24.283125 -------------------------- Free energy: -535.622129 Extrapolated: -535.398069 Dipole-layer corrected work functions: 5.706086, 6.511540 eV Spin contamination: 0.000009 electrons Fermi level: -6.10881 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18269 0.27140 -6.18269 0.27140 0 344 -6.16944 0.25691 -6.16944 0.25691 0 345 -6.15493 0.23851 -6.15493 0.23851 0 346 -6.04984 0.07839 -6.04984 0.07839 1 343 -6.17621 0.26460 -6.17621 0.26460 1 344 -6.13066 0.20251 -6.13066 0.20251 1 345 -6.11427 0.17575 -6.11427 0.17575 1 346 -6.07201 0.10796 -6.07201 0.10796 Gap: 0.040 eV Transition (v -> c): (s=1, k=2, n=345, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=346, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 0.00311 -0.36949 1 O -0.00266 -0.00455 0.52484 2 O -0.46208 0.00628 -0.67336 3 O 0.46272 0.00699 -0.67282 4 O 0.00074 0.00531 -0.01011 5 O -0.00013 0.11043 0.45798 6 O -0.01561 0.01174 -0.03108 7 O 0.01530 0.00893 -0.02505 8 O -0.00483 0.00143 0.01508 9 O 0.00197 0.00178 -0.00958 10 O 0.00179 0.00015 -0.00135 11 O 0.00026 -0.00076 -0.00299 12 O 0.00175 -0.00849 0.01102 13 O -0.00199 0.00881 -0.00649 14 O -0.00057 0.00335 -0.31576 15 O -0.00239 -0.01572 0.51487 16 O -0.46568 -0.00554 -0.67944 17 O 0.46620 -0.00470 -0.68060 18 O 0.00269 -0.00508 -0.00689 19 O 0.00189 -0.02499 0.07865 20 O -0.00137 -0.01166 -0.04852 21 O 0.00108 -0.01263 -0.04895 22 O -0.00358 -0.01385 -0.00189 23 O 0.00268 0.00359 -0.01402 24 O -0.00153 0.00191 -0.00279 25 O 0.00476 0.00264 -0.00365 26 O -0.00144 -0.00559 -0.00389 27 O -0.01097 0.00020 0.00393 28 O -0.00015 -0.00342 0.00120 29 O 0.00017 -0.02483 -0.36890 30 O 0.00590 0.01861 0.51716 31 O -0.45360 -0.00271 -0.68946 32 O 0.45678 -0.00636 -0.68979 33 O 0.00041 -0.00032 -0.00391 34 O -0.00475 -0.18655 0.38908 35 O -0.01785 -0.01090 -0.03724 36 O 0.01565 -0.00621 -0.04100 37 O -0.00410 0.00694 0.00391 38 O 0.00150 -0.00158 -0.02274 39 O -0.00150 -0.00002 -0.00246 40 O 0.00137 0.00018 -0.00306 41 O 0.02683 0.01584 -0.02731 42 O 0.00213 -0.00993 -0.00639 43 O 0.00355 -0.00151 0.00529 44 O -0.00171 0.00369 1.37014 45 O 0.00122 0.00206 1.36976 46 O 0.00763 -0.00143 1.36161 47 Ru -0.00113 0.00091 1.69222 48 Ru 0.00291 -0.02615 -2.32100 49 Ru 0.00587 -0.02355 0.39870 50 Ru -0.00063 -0.07720 -0.39044 51 Ru 0.00200 0.00172 -0.00292 52 Ru -0.00016 0.00317 0.01253 53 Ru -0.01053 0.02188 -0.01614 54 Ru 0.00056 0.00519 -0.04538 55 Ru 0.00009 -0.00139 1.66191 56 Ru -0.00814 0.01534 -2.32009 57 Ru 0.01405 0.01825 0.42547 58 Ru 0.00015 0.11800 -0.34698 59 Ru 0.00165 -0.00764 0.01180 60 Ru -0.00329 0.00571 0.01324 61 Ru -0.00933 0.00216 -0.04067 62 Ru 0.00630 0.00671 -0.04151 63 Ru -0.00106 0.00658 1.69880 64 Ru -0.00913 0.01529 -2.29679 65 Ru -0.00717 -0.03926 0.43718 66 Ru 0.00756 -0.00393 -0.39629 67 Ru 0.00194 -0.00488 0.01233 68 Ru -0.00273 0.00707 -0.01310 69 Ru -0.01185 -0.03828 -0.02144 70 O -0.03626 0.01813 0.01400 71 O -0.00189 -0.00801 0.01218 72 O -0.00106 -0.00600 0.00136 73 O 0.00178 0.00790 -0.00149 74 Ni -0.00180 -0.00117 0.00360 75 H 0.00895 -0.01397 -0.00898 Writing to Ni-A-OH1-re-re-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 7.687 7.686 0.0% | Symmetrize density: 0.002 0.002 0.0% | Forces: 936.046 936.046 1.3% || Hamiltonian: 36.427 0.026 0.0% | Atomic: 4.495 0.038 0.0% | XC Correction: 4.457 4.457 0.0% | Calculate atomic Hamiltonians: 0.492 0.492 0.0% | Communicate: 11.874 11.874 0.0% | Hartree integrate/restrict: 0.245 0.245 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 7.552 3.447 0.0% | Communicate bwd 0: 0.693 0.693 0.0% | Communicate bwd 1: 0.730 0.730 0.0% | Communicate fwd 0: 0.608 0.608 0.0% | Communicate fwd 1: 0.788 0.788 0.0% | fft: 0.612 0.612 0.0% | fft2: 0.674 0.674 0.0% | XC 3D grid: 11.710 11.710 0.0% | vbar: 0.032 0.032 0.0% | LCAO initialization: 8.598 0.713 0.0% | LCAO eigensolver: 2.415 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.702 1.702 0.0% | Orbital Layouts: 0.705 0.705 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.005 0.005 0.0% | LCAO to grid: 4.298 4.298 0.0% | Set positions (LCAO WFS): 1.172 0.967 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: 0.097 0.097 0.0% | mktci: 0.106 0.106 0.0% | Redistribute: 0.052 0.052 0.0% | SCF-cycle: 65950.001 1.770 0.0% | Davidson: 64724.730 10895.871 15.3% |-----| Apply hamiltonian: 1322.547 1322.547 1.9% || Subspace diag: 10393.515 0.521 0.0% | calc_h_matrix: 3501.422 2417.862 3.4% || Apply hamiltonian: 1083.560 1083.560 1.5% || diagonalize: 424.208 424.208 0.6% | rotate_psi: 6467.364 6467.364 9.1% |---| calc. matrices: 25056.403 17139.486 24.1% |---------| Apply hamiltonian: 7916.917 7916.917 11.1% |---| diagonalize: 4352.162 4352.162 6.1% |-| rotate_psi: 12704.231 12704.231 17.9% |------| Density: 150.204 0.028 0.0% | Atomic density matrices: 16.675 16.675 0.0% | Mix: 8.533 8.533 0.0% | Multipole moments: 0.615 0.615 0.0% | Pseudo density: 124.353 124.322 0.2% | Symmetrize density: 0.031 0.031 0.0% | Hamiltonian: 691.815 0.499 0.0% | Atomic: 84.609 0.760 0.0% | XC Correction: 83.849 83.849 0.1% | Calculate atomic Hamiltonians: 9.368 9.368 0.0% | Communicate: 225.781 225.781 0.3% | Hartree integrate/restrict: 4.569 4.569 0.0% | Poisson: 143.875 65.786 0.1% | Communicate bwd 0: 13.079 13.079 0.0% | Communicate bwd 1: 13.791 13.791 0.0% | Communicate fwd 0: 11.637 11.637 0.0% | Communicate fwd 1: 14.978 14.978 0.0% | fft: 11.538 11.538 0.0% | fft2: 13.066 13.066 0.0% | XC 3D grid: 222.491 222.491 0.3% | vbar: 0.624 0.624 0.0% | Orthonormalize: 381.481 0.034 0.0% | calc_s_matrix: 59.919 59.919 0.1% | inverse-cholesky: 158.339 158.339 0.2% | projections: 0.008 0.008 0.0% | rotate_psi_s: 163.181 163.181 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 4208.070 4208.070 5.9% |-| ------------------------------------------------------------------- Total: 71146.882 100.0% Memory usage: 718.82 MiB Date: Thu Oct 27 23:40:58 2022