___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node421.cluster Date: Tue Sep 27 07:38:06 2022 Arch: x86_64 Pid: 749 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: 97.12 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 HNi O O O O Ru Ru O O O O RuO Ru O O ORu O Ru RuO 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 3.190363 0.003801 20.172759 ( 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 -0.006212 -0.005664 23.314897 ( 0.0000, 0.0000, 0.0000) 9 O 3.196350 0.004674 22.696735 ( 0.0000, 0.0000, 0.0000) 10 O 1.236121 1.562850 21.410974 ( 0.0000, 0.0000, 0.0000) 11 O 5.146817 1.566161 21.415314 ( 0.0000, 0.0000, 0.0000) 12 O -0.006109 0.007965 25.778836 ( 0.0000, 0.0000, 0.0000) 13 O 4.430773 1.539507 24.636607 ( 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 3.190176 3.108602 20.170672 ( 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 -0.003149 3.108212 23.411100 ( 0.0000, 0.0000, 0.0000) 23 O 3.194930 3.108767 22.734499 ( 0.0000, 0.0000, 0.0000) 24 O 1.236071 4.654318 21.410728 ( 0.0000, 0.0000, 0.0000) 25 O 5.147347 4.651185 21.415564 ( 0.0000, 0.0000, 0.0000) 26 O -0.016267 3.106755 25.933765 ( 0.0000, 0.0000, 0.0000) 27 O 4.431350 4.676883 24.634653 ( 0.0000, 0.0000, 0.0000) 28 O 1.954626 4.697499 24.613094 ( 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 3.190715 6.213611 20.173246 ( 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 -0.005852 6.222019 23.314652 ( 0.0000, 0.0000, 0.0000) 38 O 3.196187 6.213461 22.694843 ( 0.0000, 0.0000, 0.0000) 39 O 1.248127 7.771819 21.392265 ( 0.0000, 0.0000, 0.0000) 40 O 5.133873 7.771423 21.385537 ( 0.0000, 0.0000, 0.0000) 41 O -0.007223 6.205605 25.779395 ( 0.0000, 0.0000, 0.0000) 42 O 4.422247 7.771122 24.601339 ( 0.0000, 0.0000, 0.0000) 43 O 1.966212 7.770473 24.604019 ( 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 -0.006734 -0.003753 21.414468 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190085 1.550374 21.448685 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192203 -0.027206 24.862994 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003717 1.453455 24.628809 ( 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 -0.005301 3.108639 21.424156 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190069 4.666302 21.448224 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198817 3.107986 24.776015 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004254 4.762542 24.628591 ( 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 -0.006685 6.220895 21.414597 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191119 7.771839 21.448373 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191605 6.242724 24.862587 ( 0.0000, 0.0000, 0.0000) 70 O 3.197818 6.184598 26.554278 ( 0.0000, 0.0000, 0.0000) 71 O 3.081088 3.111754 26.489839 ( 0.0000, 0.0000, 0.0000) 72 O 3.196704 0.032453 26.554769 ( 0.0000, 0.0000, 0.0000) 73 O 1.954171 1.519342 24.613404 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.001257 7.771217 24.600837 ( 0.0000, 0.0000, 1.1000) 75 H 0.666322 3.106481 26.631902 ( 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 07:39:24 +0.74 +inf -667.206704 4 1 +0.0842 iter: 2 07:40:22 -0.27 -1.00 -681.308117 3 1 +0.0116 iter: 3 07:41:21 -0.71 -0.98 -659.941091 4 1 +0.0183 iter: 4 07:42:20 -0.48 -1.01 -595.198943 36 1 +0.0059 iter: 5 07:43:19 -0.37 -1.16 -600.827918 35 1 -0.0006 iter: 6 07:44:17 -0.85 -1.15 -563.147772 37 1 +0.0060 iter: 7 07:45:16 -1.06 -1.26 -557.283840 34 1 +0.0079 iter: 8 07:46:14 -1.67 -1.30 -542.716336 4 1 +0.0037 iter: 9 07:47:13 -1.76 -1.40 -539.917854 4 1 +0.0061 iter: 10 07:48:12 -1.49 -1.44 -536.259339 4 1 +0.0027 iter: 11 07:49:10 -2.27 -1.53 -536.327541 3 1 +0.0005 iter: 12 07:50:09 -2.55 -1.52 -535.928876 4 1 -0.0002 iter: 13 07:51:08 -2.68 -1.55 -536.214254 3 1 -0.0033 iter: 14 07:52:06 -2.53 -1.54 -536.193827 4 1 +0.0004 iter: 15 07:53:05 -2.29 -1.58 -535.330786 4 1 -0.0024 iter: 16 07:54:03 -2.27 -1.66 -535.435074 4 1 -0.0021 iter: 17 07:55:02 -2.24 -1.74 -535.646676 4 1 -0.0036 iter: 18 07:56:01 -2.47 -1.85 -538.774533 3 1 +0.0033 iter: 19 07:56:59 -2.52 -1.69 -535.973630 3 1 -0.0064 iter: 20 07:57:58 -2.76 -1.95 -535.865054 4 1 -0.0039 iter: 21 07:58:57 -2.66 -2.09 -535.956979 4 1 -0.0073 iter: 22 07:59:55 -2.77 -2.11 -535.932767 3 1 -0.0023 iter: 23 08:00:54 -3.10 -2.07 -535.724821 2 1 -0.0050 iter: 24 08:01:53 -3.15 -2.15 -535.630370 3 1 -0.0041 iter: 25 08:02:51 -2.99 -2.14 -535.544188 3 1 -0.0062 iter: 26 08:03:50 -3.27 -2.15 -535.599762 2 1 +0.0005 iter: 27 08:04:48 -3.59 -2.11 -535.486558 3 1 +0.0030 iter: 28 08:05:47 -3.44 -2.16 -535.385500 3 1 +0.0023 iter: 29 08:06:46 -3.29 -2.20 -535.348230 3 1 +0.0011 iter: 30 08:07:44 -3.47 -2.21 -535.325948 3 1 +0.0017 iter: 31 08:08:43 -3.68 -2.21 -535.276386 3 1 +0.0005 iter: 32 08:09:42 -3.68 -2.25 -535.243351 3 1 +0.0003 iter: 33 08:10:40 -3.30 -2.28 -535.199310 4 1 +0.0006 iter: 34 08:11:39 -3.44 -2.36 -535.203912 3 1 +0.0008 iter: 35 08:12:38 -3.67 -2.37 -535.199687 4 1 +0.0008 iter: 36 08:13:36 -3.57 -2.41 -535.179320 4 1 +0.0004 iter: 37 08:14:35 -3.54 -2.49 -535.200712 4 1 +0.0003 iter: 38 08:15:34 -3.57 -2.49 -535.207901 4 1 -0.0003 iter: 39 08:16:32 -4.01 -2.53 -535.212558 3 1 -0.0001 iter: 40 08:17:31 -3.98 -2.52 -535.236392 3 1 -0.0007 iter: 41 08:18:30 -3.93 -2.53 -535.236407 3 1 -0.0003 iter: 42 08:19:28 -4.07 -2.56 -535.248331 3 1 +0.0001 iter: 43 08:20:27 -4.08 -2.55 -535.243005 3 1 -0.0005 iter: 44 08:21:26 -4.38 -2.56 -535.233832 3 1 -0.0009 iter: 45 08:22:24 -4.27 -2.60 -535.225863 3 1 -0.0001 iter: 46 08:23:23 -4.03 -2.61 -535.215846 3 1 +0.0017 iter: 47 08:24:22 -4.30 -2.65 -535.208800 3 1 +0.0025 iter: 48 08:25:20 -4.37 -2.66 -535.201091 3 1 +0.0023 iter: 49 08:26:19 -4.02 -2.69 -535.185238 3 1 +0.0025 iter: 50 08:27:17 -4.12 -2.73 -535.179176 3 1 +0.0025 iter: 51 08:28:16 -4.28 -2.75 -535.172636 3 1 +0.0025 iter: 52 08:29:15 -4.37 -2.75 -535.165416 3 1 +0.0026 iter: 53 08:30:14 -4.43 -2.80 -535.161128 3 1 +0.0027 iter: 54 08:31:12 -4.29 -2.81 -535.156713 3 1 +0.0027 iter: 55 08:32:11 -4.56 -2.84 -535.156789 3 1 +0.0028 iter: 56 08:33:10 -4.76 -2.82 -535.154844 3 1 +0.0027 iter: 57 08:34:08 -4.74 -2.85 -535.152831 3 1 +0.0028 iter: 58 08:35:07 -4.76 -2.86 -535.152241 3 1 +0.0024 iter: 59 08:36:06 -4.76 -2.87 -535.152539 3 1 +0.0016 iter: 60 08:37:04 -5.06 -2.87 -535.151554 3 1 +0.0018 iter: 61 08:38:03 -5.11 -2.89 -535.151732 2 1 +0.0016 iter: 62 08:39:02 -4.86 -2.89 -535.151164 3 1 +0.0017 iter: 63 08:40:00 -4.94 -2.92 -535.152080 3 1 +0.0014 iter: 64 08:40:59 -5.05 -2.91 -535.151741 2 1 +0.0014 iter: 65 08:41:58 -5.22 -2.92 -535.150499 3 1 +0.0012 iter: 66 08:42:57 -5.03 -2.95 -535.150234 3 1 +0.0009 iter: 67 08:43:55 -4.98 -2.96 -535.149943 3 1 +0.0021 iter: 68 08:44:54 -5.22 -2.97 -535.149913 3 1 +0.0022 iter: 69 08:45:53 -5.33 -2.97 -535.149181 3 1 +0.0021 iter: 70 08:46:51 -5.05 -2.99 -535.148482 3 1 +0.0021 iter: 71 08:47:50 -5.07 -3.02 -535.148137 3 1 +0.0019 iter: 72 08:48:49 -5.22 -3.03 -535.148566 3 1 +0.0017 iter: 73 08:49:47 -5.32 -3.03 -535.147199 3 1 +0.0019 iter: 74 08:50:46 -5.28 -3.07 -535.146981 3 1 +0.0018 iter: 75 08:51:45 -5.13 -3.09 -535.146361 3 1 +0.0020 iter: 76 08:52:43 -5.33 -3.12 -535.146793 2 1 +0.0020 iter: 77 08:53:42 -5.50 -3.12 -535.146025 3 1 +0.0020 iter: 78 08:54:40 -5.39 -3.16 -535.145957 2 1 +0.0020 iter: 79 08:55:39 -5.35 -3.18 -535.145848 2 1 +0.0019 iter: 80 08:56:38 -5.41 -3.20 -535.146476 2 1 +0.0022 iter: 81 08:57:36 -5.58 -3.20 -535.145963 2 1 +0.0023 iter: 82 08:58:35 -5.65 -3.23 -535.146345 3 1 +0.0022 iter: 83 08:59:34 -5.40 -3.24 -535.146412 3 1 +0.0022 iter: 84 09:00:32 -5.49 -3.27 -535.146998 3 1 +0.0023 iter: 85 09:01:31 -5.67 -3.27 -535.146696 2 1 +0.0025 iter: 86 09:02:30 -5.73 -3.30 -535.146965 3 1 +0.0023 iter: 87 09:03:28 -5.59 -3.31 -535.147105 3 1 +0.0020 iter: 88 09:04:27 -5.61 -3.32 -535.147543 3 1 +0.0017 iter: 89 09:05:26 -5.80 -3.32 -535.147309 2 1 +0.0017 iter: 90 09:06:24 -6.01 -3.33 -535.147517 2 1 +0.0018 iter: 91 09:07:23 -5.72 -3.33 -535.147405 2 1 +0.0020 iter: 92 09:08:21 -5.78 -3.34 -535.147492 2 1 +0.0017 iter: 93 09:09:20 -5.96 -3.34 -535.147219 2 1 +0.0017 iter: 94 09:10:19 -6.03 -3.34 -535.147083 2 1 +0.0017 iter: 95 09:11:17 -5.94 -3.36 -535.146770 2 1 +0.0017 iter: 96 09:12:16 -5.82 -3.37 -535.146569 2 1 +0.0017 iter: 97 09:13:15 -5.98 -3.39 -535.146267 2 1 +0.0017 iter: 98 09:14:13 -6.08 -3.39 -535.146073 2 1 +0.0016 iter: 99 09:15:12 -5.94 -3.42 -535.145695 2 1 +0.0017 iter: 100 09:16:11 -5.94 -3.43 -535.145474 2 1 +0.0016 iter: 101 09:17:09 -6.02 -3.46 -535.145176 2 1 +0.0018 iter: 102 09:18:08 -6.10 -3.46 -535.145017 2 1 +0.0017 iter: 103 09:19:06 -6.16 -3.49 -535.144756 2 1 +0.0018 iter: 104 09:20:05 -6.02 -3.50 -535.144565 2 1 +0.0016 iter: 105 09:21:04 -6.17 -3.52 -535.144404 2 1 +0.0017 iter: 106 09:22:02 -6.28 -3.52 -535.144317 2 1 +0.0013 iter: 107 09:23:01 -6.31 -3.54 -535.144142 2 1 +0.0014 iter: 108 09:24:00 -6.26 -3.55 -535.144045 2 1 +0.0010 iter: 109 09:24:58 -6.31 -3.57 -535.143918 2 1 +0.0010 iter: 110 09:25:57 -6.42 -3.57 -535.143891 2 1 +0.0009 iter: 111 09:26:55 -6.56 -3.59 -535.143783 2 1 +0.0007 iter: 112 09:27:54 -6.35 -3.61 -535.143744 2 1 +0.0013 iter: 113 09:28:52 -6.43 -3.63 -535.143678 2 1 +0.0012 iter: 114 09:29:51 -6.55 -3.64 -535.143709 2 1 +0.0012 iter: 115 09:30:50 -6.55 -3.66 -535.143640 2 1 +0.0011 iter: 116 09:31:48 -6.50 -3.67 -535.143673 2 1 +0.0014 iter: 117 09:32:47 -6.46 -3.68 -535.143629 2 1 +0.0015 iter: 118 09:33:46 -6.58 -3.69 -535.143696 2 1 +0.0014 iter: 119 09:34:44 -6.62 -3.69 -535.143664 2 1 +0.0015 iter: 120 09:35:43 -6.53 -3.71 -535.143730 2 1 +0.0015 iter: 121 09:36:42 -6.58 -3.71 -535.143720 2 1 +0.0014 iter: 122 09:37:40 -6.66 -3.72 -535.143811 2 1 +0.0013 iter: 123 09:38:39 -6.68 -3.72 -535.143805 2 1 +0.0013 iter: 124 09:39:37 -6.69 -3.74 -535.143891 2 1 +0.0012 iter: 125 09:40:36 -6.67 -3.75 -535.143899 2 1 +0.0012 iter: 126 09:41:34 -6.80 -3.77 -535.143985 2 1 +0.0012 iter: 127 09:42:34 -6.84 -3.77 -535.143997 2 1 +0.0011 iter: 128 09:43:32 -6.81 -3.79 -535.144078 2 1 +0.0013 iter: 129 09:44:31 -6.88 -3.80 -535.144098 2 1 +0.0012 iter: 130 09:45:29 -6.94 -3.82 -535.144182 2 1 +0.0015 iter: 131 09:46:28 -7.01 -3.83 -535.144193 2 1 +0.0015 iter: 132 09:47:26 -7.01 -3.84 -535.144264 2 1 +0.0015 iter: 133 09:48:25 -7.00 -3.86 -535.144274 2 1 +0.0015 iter: 134 09:49:23 -7.11 -3.88 -535.144332 2 1 +0.0014 iter: 135 09:50:22 -7.15 -3.89 -535.144326 2 1 +0.0015 iter: 136 09:51:20 -7.11 -3.91 -535.144364 2 1 +0.0016 iter: 137 09:52:19 -7.12 -3.92 -535.144349 2 1 +0.0017 iter: 138 09:53:17 -7.20 -3.94 -535.144381 2 1 +0.0017 iter: 139 09:54:16 -7.25 -3.95 -535.144350 2 1 +0.0016 iter: 140 09:55:14 -7.22 -3.97 -535.144357 2 1 +0.0017 iter: 141 09:56:13 -7.20 -3.99 -535.144319 2 1 +0.0017 iter: 142 09:57:11 -7.29 -4.00 -535.144326 2 1 +0.0017 Converged after 142 iterations. Dipole moment: (-56.734381, -51.064503, -0.279894) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001691) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, 0.000009) 3 O ( 0.000000, 0.000000, 0.000009) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000007) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000070) 9 O ( 0.000000, 0.000000, 0.000014) 10 O ( 0.000000, 0.000000, -0.000006) 11 O ( 0.000000, 0.000000, -0.000008) 12 O ( 0.000000, 0.000000, 0.000157) 13 O ( 0.000000, 0.000000, 0.000004) 14 O ( 0.000000, 0.000000, 0.000010) 15 O ( 0.000000, 0.000000, 0.000003) 16 O ( 0.000000, 0.000000, 0.000009) 17 O ( 0.000000, 0.000000, 0.000009) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, 0.000007) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000087) 23 O ( 0.000000, 0.000000, 0.000035) 24 O ( 0.000000, 0.000000, -0.000006) 25 O ( 0.000000, 0.000000, -0.000008) 26 O ( 0.000000, 0.000000, -0.000017) 27 O ( 0.000000, 0.000000, 0.000004) 28 O ( 0.000000, 0.000000, 0.000005) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000007) 32 O ( 0.000000, 0.000000, 0.000007) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000007) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000070) 38 O ( 0.000000, 0.000000, 0.000014) 39 O ( 0.000000, 0.000000, -0.000014) 40 O ( 0.000000, 0.000000, -0.000015) 41 O ( 0.000000, 0.000000, 0.000163) 42 O ( 0.000000, 0.000000, 0.000031) 43 O ( 0.000000, 0.000000, 0.000035) 44 O ( 0.000000, 0.000000, -0.000005) 45 O ( 0.000000, 0.000000, -0.000007) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, 0.000082) 48 Ru ( 0.000000, 0.000000, -0.000046) 49 Ru ( 0.000000, 0.000000, 0.000012) 50 Ru ( 0.000000, 0.000000, 0.000010) 51 Ru ( 0.000000, 0.000000, -0.000183) 52 Ru ( 0.000000, 0.000000, 0.000083) 53 Ru ( 0.000000, 0.000000, 0.000038) 54 Ru ( 0.000000, 0.000000, 0.000204) 55 Ru ( 0.000000, 0.000000, 0.000145) 56 Ru ( 0.000000, 0.000000, -0.000044) 57 Ru ( 0.000000, 0.000000, -0.000017) 58 Ru ( 0.000000, 0.000000, 0.000011) 59 Ru ( 0.000000, 0.000000, -0.000193) 60 Ru ( 0.000000, 0.000000, 0.000088) 61 Ru ( 0.000000, 0.000000, -0.000367) 62 Ru ( 0.000000, 0.000000, 0.000223) 63 Ru ( 0.000000, 0.000000, 0.000079) 64 Ru ( 0.000000, 0.000000, 0.000029) 65 Ru ( 0.000000, 0.000000, 0.000012) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000186) 68 Ru ( 0.000000, 0.000000, 0.000006) 69 Ru ( 0.000000, 0.000000, 0.000034) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, -0.000186) 72 O ( 0.000000, 0.000000, -0.000000) 73 O ( 0.000000, 0.000000, 0.000005) 74 Ni ( 0.000000, 0.000000, 0.001294) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +403.655771 Potential: -569.375580 External: +0.000000 XC: -393.245107 Entropy (-ST): -0.465311 Local: +24.053245 -------------------------- Free energy: -535.376981 Extrapolated: -535.144326 Dipole-layer corrected work functions: 5.706557, 6.555731 eV Spin contamination: 0.002541 electrons Fermi level: -6.13114 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19637 0.26219 -6.19638 0.26220 0 344 -6.16815 0.22567 -6.16820 0.22575 0 345 -6.09473 0.10852 -6.09452 0.10822 0 346 -6.05599 0.06066 -6.05598 0.06065 1 343 -6.20798 0.27433 -6.20803 0.27438 1 344 -6.18575 0.24960 -6.18558 0.24938 1 345 -6.15187 0.20072 -6.15185 0.20069 1 346 -6.11799 0.14487 -6.11796 0.14483 No gap Forces in eV/Ang: 0 O -0.00518 0.04202 -0.37665 1 O 0.00085 -0.01754 0.52261 2 O -0.46759 -0.00633 -0.66920 3 O 0.46467 -0.00470 -0.66642 4 O 0.01085 -0.00713 0.01503 5 O -0.00611 0.11550 0.31175 6 O 0.00682 0.01884 -0.03956 7 O -0.01341 0.01909 -0.05940 8 O 0.00965 -0.00222 -0.01469 9 O -0.00414 0.00407 -0.01669 10 O -0.01184 0.00986 0.00802 11 O 0.00878 0.00297 0.00879 12 O 0.00905 -0.03057 -0.00460 13 O 0.01853 0.01840 0.01405 14 O 0.00620 -0.00009 -0.36960 15 O 0.00698 0.00051 0.47865 16 O -0.46754 0.00626 -0.66898 17 O 0.46463 0.00461 -0.66619 18 O 0.00585 -0.00167 0.01631 19 O -0.02591 -0.00022 0.17319 20 O 0.00611 -0.01902 -0.03907 21 O -0.01265 -0.01905 -0.05857 22 O -0.00827 0.00110 0.00115 23 O 0.00471 0.00277 -0.03936 24 O -0.01063 -0.00973 0.00945 25 O -0.00038 -0.00445 0.00599 26 O -0.02187 0.00493 -0.02359 27 O -0.00099 -0.01389 0.02250 28 O -0.02441 -0.00223 -0.00012 29 O -0.00522 -0.04157 -0.37690 30 O 0.00042 0.01748 0.52212 31 O -0.44942 0.00007 -0.67802 32 O 0.45521 0.00013 -0.67679 33 O 0.00671 0.00445 0.01231 34 O -0.00600 -0.11433 0.31281 35 O 0.00944 -0.00013 -0.02086 36 O -0.01249 -0.00043 -0.02429 37 O 0.00913 0.01085 -0.00015 38 O -0.00116 -0.01511 -0.01600 39 O 0.01391 -0.00113 0.00875 40 O -0.03239 0.00281 0.00370 41 O 0.02060 0.04708 -0.01488 42 O -0.00690 -0.00006 0.01778 43 O -0.00075 0.00030 -0.00137 44 O -0.00241 0.00790 1.35202 45 O 0.00804 0.00008 1.35573 46 O -0.00246 -0.00812 1.35184 47 Ru 0.00166 0.01182 1.67915 48 Ru -0.00589 -0.01654 -2.31080 49 Ru -0.00313 -0.00613 0.36803 50 Ru 0.01688 -0.00822 -0.34874 51 Ru -0.00117 0.02734 0.00650 52 Ru -0.00190 0.01639 0.01866 53 Ru -0.00109 -0.02447 -0.02343 54 Ru -0.01266 0.02748 0.01135 55 Ru -0.00227 -0.00001 1.71623 56 Ru -0.00580 0.01671 -2.30994 57 Ru -0.01675 -0.00103 0.41702 58 Ru 0.01708 0.00849 -0.34842 59 Ru -0.00015 -0.00482 0.01160 60 Ru 0.00254 -0.00854 0.02003 61 Ru 0.01392 -0.00254 0.02057 62 Ru 0.00229 -0.04138 0.01131 63 Ru 0.00166 -0.01189 1.67926 64 Ru -0.00117 -0.00036 -2.28724 65 Ru -0.00183 0.00768 0.36977 66 Ru -0.00376 -0.00077 -0.43188 67 Ru 0.00197 -0.02703 -0.00072 68 Ru 0.00910 0.00349 0.00901 69 Ru 0.01162 0.02389 -0.02322 70 O -0.00738 0.00851 0.00142 71 O 0.00374 -0.00275 0.00460 72 O -0.00557 -0.01113 -0.00279 73 O -0.00720 0.00054 0.00591 74 Ni 0.01051 -0.00644 0.00409 75 H -0.01451 0.00322 -0.00259 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O RuO Ru O O ORu O Ru RuO 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 3.190518 0.003699 20.172974 ( 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 -0.006074 -0.005696 23.314687 ( 0.0000, 0.0000, 0.0000) 9 O 3.196291 0.004732 22.696496 ( 0.0000, 0.0000, 0.0000) 10 O 1.235951 1.562991 21.411088 ( 0.0000, 0.0000, 0.0000) 11 O 5.146943 1.566203 21.415439 ( 0.0000, 0.0000, 0.0000) 12 O -0.005980 0.007529 25.778770 ( 0.0000, 0.0000, 0.0000) 13 O 4.431037 1.539770 24.636808 ( 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 3.190260 3.108579 20.170905 ( 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 -0.003267 3.108228 23.411116 ( 0.0000, 0.0000, 0.0000) 23 O 3.194997 3.108807 22.733937 ( 0.0000, 0.0000, 0.0000) 24 O 1.235919 4.654179 21.410863 ( 0.0000, 0.0000, 0.0000) 25 O 5.147341 4.651121 21.415650 ( 0.0000, 0.0000, 0.0000) 26 O -0.016579 3.106826 25.933428 ( 0.0000, 0.0000, 0.0000) 27 O 4.431336 4.676685 24.634975 ( 0.0000, 0.0000, 0.0000) 28 O 1.954278 4.697467 24.613092 ( 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 3.190811 6.213675 20.173422 ( 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 -0.005722 6.222174 23.314650 ( 0.0000, 0.0000, 0.0000) 38 O 3.196170 6.213245 22.694614 ( 0.0000, 0.0000, 0.0000) 39 O 1.248326 7.771803 21.392390 ( 0.0000, 0.0000, 0.0000) 40 O 5.133410 7.771463 21.385589 ( 0.0000, 0.0000, 0.0000) 41 O -0.006929 6.206278 25.779182 ( 0.0000, 0.0000, 0.0000) 42 O 4.422149 7.771121 24.601593 ( 0.0000, 0.0000, 0.0000) 43 O 1.966202 7.770477 24.603999 ( 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 -0.006750 -0.003362 21.414561 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190058 1.550608 21.448952 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192187 -0.027555 24.862659 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003898 1.453848 24.628972 ( 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 -0.005303 3.108570 21.424321 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190106 4.666180 21.448510 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199015 3.107950 24.776309 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004222 4.761951 24.628753 ( 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 -0.006657 6.220509 21.414587 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191249 7.771888 21.448501 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191771 6.243066 24.862255 ( 0.0000, 0.0000, 0.0000) 70 O 3.197712 6.184720 26.554299 ( 0.0000, 0.0000, 0.0000) 71 O 3.081142 3.111714 26.489905 ( 0.0000, 0.0000, 0.0000) 72 O 3.196625 0.032294 26.554729 ( 0.0000, 0.0000, 0.0000) 73 O 1.954069 1.519349 24.613488 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.001107 7.771125 24.600896 ( 0.0000, 0.0000, 1.1000) 75 H 0.666115 3.106527 26.631865 ( 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 09:59:44 -4.37 +inf -535.239735 2 1 +0.0022 iter: 2 10:00:42 -3.30 -2.57 -537.198557 3 1 +0.0013 iter: 3 10:01:41 -3.47 -1.90 -535.153691 3 1 +0.0018 iter: 4 10:02:40 -4.12 -3.17 -535.146088 3 1 +0.0019 iter: 5 10:03:38 -4.74 -3.70 -535.145320 2 1 +0.0019 iter: 6 10:04:37 -5.43 -3.88 -535.145063 3 1 +0.0018 iter: 7 10:05:35 -5.58 -3.67 -535.144304 2 1 +0.0018 iter: 8 10:06:34 -6.50 -4.16 -535.144552 2 1 +0.0018 Converged after 8 iterations. Dipole moment: (-56.747798, -51.015886, -0.278786) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001821) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000006) 3 O ( 0.000000, 0.000000, 0.000006) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000006) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000062) 9 O ( 0.000000, 0.000000, 0.000011) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, -0.000006) 12 O ( 0.000000, 0.000000, 0.000176) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000008) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000006) 17 O ( 0.000000, 0.000000, 0.000006) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000009) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000083) 23 O ( 0.000000, 0.000000, 0.000028) 24 O ( 0.000000, 0.000000, -0.000005) 25 O ( 0.000000, 0.000000, -0.000006) 26 O ( 0.000000, 0.000000, -0.000013) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000005) 29 O ( 0.000000, 0.000000, -0.000005) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, 0.000003) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, -0.000006) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000063) 38 O ( 0.000000, 0.000000, 0.000011) 39 O ( 0.000000, 0.000000, -0.000013) 40 O ( 0.000000, 0.000000, -0.000014) 41 O ( 0.000000, 0.000000, 0.000183) 42 O ( 0.000000, 0.000000, 0.000028) 43 O ( 0.000000, 0.000000, 0.000031) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000005) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, 0.000027) 48 Ru ( 0.000000, 0.000000, -0.000043) 49 Ru ( 0.000000, 0.000000, 0.000012) 50 Ru ( 0.000000, 0.000000, 0.000013) 51 Ru ( 0.000000, 0.000000, -0.000182) 52 Ru ( 0.000000, 0.000000, 0.000076) 53 Ru ( 0.000000, 0.000000, 0.000044) 54 Ru ( 0.000000, 0.000000, 0.000266) 55 Ru ( 0.000000, 0.000000, 0.000127) 56 Ru ( 0.000000, 0.000000, -0.000041) 57 Ru ( 0.000000, 0.000000, -0.000025) 58 Ru ( 0.000000, 0.000000, 0.000014) 59 Ru ( 0.000000, 0.000000, -0.000153) 60 Ru ( 0.000000, 0.000000, 0.000080) 61 Ru ( 0.000000, 0.000000, -0.000288) 62 Ru ( 0.000000, 0.000000, 0.000285) 63 Ru ( 0.000000, 0.000000, 0.000023) 64 Ru ( 0.000000, 0.000000, 0.000031) 65 Ru ( 0.000000, 0.000000, 0.000012) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000185) 68 Ru ( 0.000000, 0.000000, 0.000018) 69 Ru ( 0.000000, 0.000000, 0.000040) 70 O ( 0.000000, 0.000000, 0.000005) 71 O ( 0.000000, 0.000000, -0.000134) 72 O ( 0.000000, 0.000000, 0.000007) 73 O ( 0.000000, 0.000000, 0.000005) 74 Ni ( 0.000000, 0.000000, 0.001183) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.496212 Potential: -563.708449 External: +0.000000 XC: -392.893577 Entropy (-ST): -0.465354 Local: +24.193939 -------------------------- Free energy: -535.377229 Extrapolated: -535.144552 Dipole-layer corrected work functions: 5.709337, 6.555150 eV Spin contamination: 0.002138 electrons Fermi level: -6.13224 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19609 0.26065 -6.19611 0.26066 0 344 -6.16986 0.22657 -6.16989 0.22661 0 345 -6.09643 0.10940 -6.09621 0.10909 0 346 -6.05740 0.06097 -6.05739 0.06095 1 343 -6.20952 0.27475 -6.20955 0.27479 1 344 -6.18608 0.24862 -6.18592 0.24842 1 345 -6.15376 0.20198 -6.15372 0.20193 1 346 -6.11833 0.14363 -6.11831 0.14360 No gap Forces in eV/Ang: 0 O -0.00556 0.04242 -0.36715 1 O 0.00093 -0.01664 0.51804 2 O -0.46953 -0.00610 -0.69991 3 O 0.46668 -0.00469 -0.69700 4 O 0.01329 -0.02481 0.01371 5 O -0.00590 0.11522 0.31434 6 O -0.00309 0.01925 -0.04943 7 O -0.00329 0.01924 -0.06870 8 O 0.01084 0.00185 -0.02549 9 O -0.00431 -0.00186 -0.00741 10 O -0.01805 0.00724 0.00471 11 O 0.01338 -0.00192 0.00688 12 O 0.00694 -0.03603 0.01331 13 O 0.01284 0.02017 0.02644 14 O 0.00717 -0.00012 -0.36054 15 O 0.00745 0.00047 0.47733 16 O -0.46949 0.00603 -0.69973 17 O 0.46668 0.00461 -0.69677 18 O 0.00786 -0.00534 0.02190 19 O -0.02699 -0.00058 0.18389 20 O -0.00376 -0.01939 -0.04894 21 O -0.00253 -0.01913 -0.06796 22 O -0.00334 0.00537 0.01604 23 O 0.01206 0.00315 -0.05692 24 O -0.01672 -0.00298 0.00683 25 O -0.00496 0.00106 0.00312 26 O -0.03076 0.01197 0.01127 27 O -0.02474 -0.00909 0.03742 28 O -0.02526 0.00366 0.01082 29 O -0.00558 -0.04213 -0.36746 30 O 0.00056 0.01658 0.51733 31 O -0.45381 0.00008 -0.70877 32 O 0.45916 0.00014 -0.70756 33 O 0.00784 0.01733 0.00886 34 O -0.00561 -0.11442 0.31896 35 O -0.00127 -0.00007 -0.02968 36 O -0.00199 -0.00039 -0.03351 37 O 0.01034 0.01785 -0.00071 38 O -0.00131 -0.01998 -0.00585 39 O 0.02051 -0.00321 0.01773 40 O -0.05628 0.00545 0.01327 41 O 0.02048 0.06984 -0.00470 42 O -0.07018 -0.00479 0.01593 43 O 0.05159 0.00457 -0.00165 44 O -0.00211 0.00716 1.33864 45 O 0.00789 0.00010 1.34372 46 O -0.00218 -0.00737 1.33837 47 Ru 0.00159 0.01225 1.71453 48 Ru -0.00566 -0.01782 -2.33605 49 Ru -0.00218 -0.00800 0.35946 50 Ru 0.01648 -0.00827 -0.36498 51 Ru -0.00133 0.00871 -0.00221 52 Ru -0.00056 0.00742 0.01745 53 Ru -0.00104 -0.01704 -0.01127 54 Ru -0.00570 0.02197 -0.00734 55 Ru -0.00231 -0.00004 1.75076 56 Ru -0.00565 0.01807 -2.33520 57 Ru -0.01592 -0.00133 0.40840 58 Ru 0.01654 0.00817 -0.36442 59 Ru -0.00130 -0.00257 0.00303 60 Ru 0.00307 -0.00262 0.02047 61 Ru 0.00554 -0.00125 -0.00500 62 Ru 0.00926 -0.02734 -0.00866 63 Ru 0.00160 -0.01231 1.71464 64 Ru -0.00126 -0.00043 -2.31288 65 Ru -0.00143 0.00926 0.36135 66 Ru -0.00353 -0.00050 -0.44603 67 Ru 0.00069 -0.00618 -0.00879 68 Ru 0.00781 0.00268 0.01505 69 Ru 0.00546 0.01497 -0.01202 70 O -0.01067 0.00409 -0.00201 71 O 0.00970 -0.00335 -0.00208 72 O -0.00649 -0.00755 -0.00662 73 O 0.01131 -0.00997 0.01722 74 Ni 0.01160 -0.00744 0.00631 75 H -0.02017 0.00419 -0.00391 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.198576 -0.002400 20.183904 ( 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 0.001043 -0.007117 23.303399 ( 0.0000, 0.0000, 0.0000) 9 O 3.193255 0.007412 22.684756 ( 0.0000, 0.0000, 0.0000) 10 O 1.226981 1.570071 21.416788 ( 0.0000, 0.0000, 0.0000) 11 O 5.153594 1.568128 21.421776 ( 0.0000, 0.0000, 0.0000) 12 O 0.000536 -0.015103 25.776304 ( 0.0000, 0.0000, 0.0000) 13 O 4.444303 1.553316 24.647702 ( 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 3.194641 3.107173 20.183112 ( 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 -0.009070 3.109245 23.412703 ( 0.0000, 0.0000, 0.0000) 23 O 3.198812 3.110853 22.704270 ( 0.0000, 0.0000, 0.0000) 24 O 1.227838 4.647401 21.417644 ( 0.0000, 0.0000, 0.0000) 25 O 5.146837 4.648142 21.419887 ( 0.0000, 0.0000, 0.0000) 26 O -0.033017 3.110782 25.917917 ( 0.0000, 0.0000, 0.0000) 27 O 4.429424 4.666767 24.652177 ( 0.0000, 0.0000, 0.0000) 28 O 1.936383 4.696133 24.613548 ( 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 3.195772 6.217576 20.182253 ( 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 0.001015 6.230461 23.314514 ( 0.0000, 0.0000, 0.0000) 38 O 3.195317 6.201949 22.683416 ( 0.0000, 0.0000, 0.0000) 39 O 1.258832 7.770873 21.399240 ( 0.0000, 0.0000, 0.0000) 40 O 5.108524 7.773653 21.388771 ( 0.0000, 0.0000, 0.0000) 41 O 0.008133 6.241852 25.768809 ( 0.0000, 0.0000, 0.0000) 42 O 4.413938 7.770841 24.614508 ( 0.0000, 0.0000, 0.0000) 43 O 1.968275 7.770909 24.602982 ( 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 -0.007617 0.015703 21.418882 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188733 1.562146 21.462541 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191393 -0.045079 24.846132 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012812 1.473669 24.636336 ( 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 -0.005472 3.105157 21.432377 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191988 4.660233 21.463181 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208774 3.106154 24.790075 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002196 4.732385 24.636025 ( 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 -0.005281 6.201781 21.413654 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197837 7.774397 21.455395 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.199965 6.260093 24.845835 ( 0.0000, 0.0000, 0.0000) 70 O 3.192147 6.190726 26.555167 ( 0.0000, 0.0000, 0.0000) 71 O 3.084178 3.109674 26.492934 ( 0.0000, 0.0000, 0.0000) 72 O 3.192504 0.024335 26.552496 ( 0.0000, 0.0000, 0.0000) 73 O 1.949725 1.519216 24.618376 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.006637 7.766364 24.604000 ( 0.0000, 0.0000, 1.1000) 75 H 0.655218 3.108934 26.629904 ( 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 10:09:03 -1.34 +inf -537.772544 4 1 +0.0025 iter: 2 10:10:01 -1.78 -1.90 -561.733501 4 1 +0.0010 iter: 3 10:11:00 -2.15 -1.41 -535.220560 4 1 +0.0030 iter: 4 10:11:58 -2.99 -2.48 -535.088415 4 1 +0.0025 iter: 5 10:12:56 -3.46 -2.62 -535.055033 3 1 +0.0025 iter: 6 10:13:55 -3.54 -2.69 -535.047083 2 1 +0.0023 iter: 7 10:14:53 -3.95 -2.62 -535.028534 3 1 +0.0029 iter: 8 10:15:51 -4.05 -2.72 -535.008202 3 1 +0.0026 iter: 9 10:16:50 -3.90 -2.88 -535.000053 3 1 +0.0028 iter: 10 10:17:48 -4.18 -2.93 -534.996188 3 1 +0.0027 iter: 11 10:18:46 -4.44 -3.00 -534.998866 2 1 +0.0028 iter: 12 10:19:45 -4.32 -2.90 -534.991783 3 1 +0.0027 iter: 13 10:20:43 -4.50 -3.10 -534.990221 2 1 +0.0029 iter: 14 10:21:41 -4.37 -3.13 -534.989747 2 1 +0.0030 iter: 15 10:22:40 -4.36 -3.18 -534.988359 3 1 +0.0032 iter: 16 10:23:38 -4.56 -3.23 -534.988956 2 1 +0.0031 iter: 17 10:24:36 -4.46 -3.26 -534.987801 3 1 +0.0034 iter: 18 10:25:35 -4.72 -3.38 -534.988312 2 1 +0.0031 iter: 19 10:26:33 -5.03 -3.34 -534.987664 3 1 +0.0029 iter: 20 10:27:31 -5.43 -3.37 -534.987490 2 1 +0.0032 iter: 21 10:28:29 -5.52 -3.44 -534.987128 2 1 +0.0028 iter: 22 10:29:28 -5.46 -3.46 -534.986987 2 1 +0.0022 iter: 23 10:30:26 -5.74 -3.49 -534.986735 2 1 +0.0022 iter: 24 10:31:24 -5.92 -3.48 -534.986806 2 1 +0.0023 iter: 25 10:32:23 -5.71 -3.50 -534.986387 2 1 +0.0023 iter: 26 10:33:21 -5.63 -3.57 -534.986248 2 1 +0.0023 iter: 27 10:34:19 -5.43 -3.58 -534.985847 2 1 +0.0023 iter: 28 10:35:18 -5.64 -3.64 -534.985861 2 1 +0.0022 iter: 29 10:36:16 -5.60 -3.68 -534.985518 2 1 +0.0021 iter: 30 10:37:14 -5.27 -3.78 -534.985438 2 1 +0.0020 iter: 31 10:38:13 -5.41 -3.88 -534.985369 2 1 +0.0017 iter: 32 10:39:11 -5.67 -3.76 -534.985431 2 1 +0.0022 iter: 33 10:40:09 -6.06 -3.84 -534.985308 2 1 +0.0021 iter: 34 10:41:07 -6.03 -3.85 -534.985304 2 1 +0.0023 iter: 35 10:42:06 -6.21 -3.87 -534.985266 2 1 +0.0025 iter: 36 10:43:04 -6.70 -3.81 -534.985308 2 1 +0.0021 iter: 37 10:44:02 -6.90 -3.88 -534.985248 2 1 +0.0023 iter: 38 10:45:01 -6.69 -3.85 -534.985236 2 1 +0.0018 iter: 39 10:45:59 -6.79 -3.86 -534.985214 2 1 +0.0021 iter: 40 10:46:57 -7.14 -3.84 -534.985264 2 1 +0.0015 iter: 41 10:47:55 -7.11 -3.91 -534.985208 2 1 +0.0019 iter: 42 10:48:54 -6.80 -3.89 -534.985196 2 1 +0.0013 iter: 43 10:49:52 -6.76 -3.92 -534.985169 2 1 +0.0019 iter: 44 10:50:50 -6.91 -3.91 -534.985243 2 1 +0.0011 iter: 45 10:51:48 -6.78 -3.96 -534.985157 2 1 +0.0019 iter: 46 10:52:47 -6.36 -3.97 -534.985162 2 1 +0.0012 iter: 47 10:53:45 -6.30 -4.08 -534.985154 2 1 +0.0026 Converged after 47 iterations. Dipole moment: (-57.371000, -48.140959, -0.292244) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002462) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000010) 1 O ( 0.000000, 0.000000, -0.000011) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000003) 4 O ( 0.000000, 0.000000, 0.000021) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000017) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000249) 13 O ( 0.000000, 0.000000, -0.000013) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000005) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000002) 18 O ( 0.000000, 0.000000, 0.000013) 19 O ( 0.000000, 0.000000, 0.000014) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000065) 23 O ( 0.000000, 0.000000, -0.000032) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000014) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000010) 30 O ( 0.000000, 0.000000, -0.000011) 31 O ( 0.000000, 0.000000, -0.000005) 32 O ( 0.000000, 0.000000, -0.000005) 33 O ( 0.000000, 0.000000, 0.000021) 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, 0.000027) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000008) 40 O ( 0.000000, 0.000000, -0.000008) 41 O ( 0.000000, 0.000000, 0.000275) 42 O ( 0.000000, 0.000000, 0.000014) 43 O ( 0.000000, 0.000000, 0.000019) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, -0.000035) 46 O ( 0.000000, 0.000000, -0.000003) 47 Ru ( 0.000000, 0.000000, -0.000084) 48 Ru ( 0.000000, 0.000000, -0.000190) 49 Ru ( 0.000000, 0.000000, 0.000021) 50 Ru ( 0.000000, 0.000000, 0.000008) 51 Ru ( 0.000000, 0.000000, -0.000159) 52 Ru ( 0.000000, 0.000000, 0.000018) 53 Ru ( 0.000000, 0.000000, 0.000095) 54 Ru ( 0.000000, 0.000000, 0.000383) 55 Ru ( 0.000000, 0.000000, 0.000036) 56 Ru ( 0.000000, 0.000000, -0.000185) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000017) 59 Ru ( 0.000000, 0.000000, -0.000079) 60 Ru ( 0.000000, 0.000000, 0.000020) 61 Ru ( 0.000000, 0.000000, 0.000304) 62 Ru ( 0.000000, 0.000000, 0.000479) 63 Ru ( 0.000000, 0.000000, -0.000091) 64 Ru ( 0.000000, 0.000000, 0.000136) 65 Ru ( 0.000000, 0.000000, 0.000022) 66 Ru ( 0.000000, 0.000000, 0.000026) 67 Ru ( 0.000000, 0.000000, -0.000184) 68 Ru ( 0.000000, 0.000000, 0.000089) 69 Ru ( 0.000000, 0.000000, 0.000066) 70 O ( 0.000000, 0.000000, 0.000036) 71 O ( 0.000000, 0.000000, 0.000232) 72 O ( 0.000000, 0.000000, 0.000050) 73 O ( 0.000000, 0.000000, -0.000004) 74 Ni ( 0.000000, 0.000000, 0.000636) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.517842 Potential: -564.669833 External: +0.000000 XC: -392.876797 Entropy (-ST): -0.463198 Local: +24.275232 -------------------------- Free energy: -535.216754 Extrapolated: -534.985154 Dipole-layer corrected work functions: 5.706835, 6.593478 eV Spin contamination: 0.001713 electrons Fermi level: -6.15016 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.21216 0.25853 -6.21224 0.25862 0 344 -6.18435 0.22153 -6.18433 0.22150 0 345 -6.11530 0.11082 -6.11512 0.11055 0 346 -6.06829 0.05428 -6.06825 0.05424 1 343 -6.23042 0.27759 -6.23041 0.27757 1 344 -6.20455 0.24933 -6.20446 0.24921 1 345 -6.17201 0.20252 -6.17183 0.20223 1 346 -6.13726 0.14529 -6.13724 0.14526 No gap Forces in eV/Ang: 0 O -0.00347 0.03438 -0.36131 1 O -0.00348 -0.01607 0.53230 2 O -0.46594 -0.00557 -0.69023 3 O 0.46180 -0.00330 -0.68910 4 O -0.05013 0.14975 -0.12354 5 O -0.00892 0.14064 0.33833 6 O -0.00371 0.01460 -0.03408 7 O 0.00100 0.01053 -0.03625 8 O -0.07168 0.19099 0.46087 9 O 0.03442 0.02949 0.39384 10 O 0.19935 -0.05339 0.00042 11 O -0.18974 0.00846 0.00325 12 O -0.03774 0.35632 -0.06038 13 O -0.26244 -0.11806 0.01572 14 O 0.00778 0.00027 -0.36924 15 O 0.00427 -0.00182 0.51012 16 O -0.46580 0.00549 -0.68967 17 O 0.46241 0.00381 -0.68896 18 O -0.01959 0.03155 -0.16474 19 O -0.02199 -0.00732 0.25348 20 O -0.00441 -0.01554 -0.03170 21 O 0.00113 -0.01161 -0.03875 22 O 0.02296 -0.03521 -0.02650 23 O -0.01568 -0.01587 0.58456 24 O 0.16264 0.03012 -0.00106 25 O 0.00512 -0.01593 0.01504 26 O 0.52320 -0.05229 0.88449 27 O 0.09450 0.07895 -0.03464 28 O 0.48273 -0.10383 0.02948 29 O -0.00380 -0.04157 -0.36152 30 O 0.00053 0.01479 0.52900 31 O -0.45344 0.00031 -0.69861 32 O 0.45997 0.00032 -0.69847 33 O -0.02499 -0.07106 -0.09792 34 O -0.00499 -0.15295 0.32110 35 O 0.00023 -0.00140 -0.04018 36 O -0.00325 -0.00006 -0.03137 37 O -0.06421 -0.33317 0.15034 38 O 0.03007 0.10091 0.41828 39 O -0.24543 -0.00370 -0.01293 40 O 0.56172 -0.03519 0.00059 41 O -0.10814 -0.51562 0.01628 42 O 0.23276 -0.03080 -0.24996 43 O 0.05067 0.02866 -0.13914 44 O -0.00214 0.00661 1.35347 45 O 0.00946 0.00040 1.35103 46 O -0.00121 -0.00464 1.35357 47 Ru 0.00139 0.01343 1.70097 48 Ru -0.00401 -0.00858 -2.31040 49 Ru 0.01434 -0.04462 0.47236 50 Ru 0.01537 -0.01130 -0.36353 51 Ru 0.00773 -0.72308 -0.15203 52 Ru 0.02974 -0.29617 -0.42901 53 Ru -0.13882 0.60050 0.64627 54 Ru 0.25579 -1.03489 -0.19064 55 Ru -0.00269 -0.00075 1.73537 56 Ru -0.00592 0.01091 -2.31114 57 Ru -0.00432 -0.00609 0.49094 58 Ru 0.01161 0.00602 -0.36725 59 Ru -0.06900 0.14286 -0.16346 60 Ru -0.05090 0.15657 -0.45893 61 Ru -0.31412 0.06682 -0.22314 62 Ru -0.06755 1.38718 -0.23034 63 Ru 0.00129 -0.01380 1.70348 64 Ru -0.00362 -0.00173 -2.28522 65 Ru 0.00001 0.03480 0.46894 66 Ru 0.00023 0.01382 -0.41875 67 Ru -0.06684 0.72290 0.07058 68 Ru -0.23047 -0.07980 -0.25456 69 Ru -0.35073 -0.61192 0.73075 70 O 0.02477 -0.04560 -0.57713 71 O -0.04036 -0.00031 0.27447 72 O 0.04053 0.04564 -0.47335 73 O 0.16673 0.04586 -0.05417 74 Ni -0.06774 0.10945 -0.32862 75 H -0.43543 0.00260 -0.39171 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.191124 0.003360 20.173764 ( 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 -0.005558 -0.005675 23.314149 ( 0.0000, 0.0000, 0.0000) 9 O 3.196073 0.004983 22.695827 ( 0.0000, 0.0000, 0.0000) 10 O 1.235393 1.563527 21.411555 ( 0.0000, 0.0000, 0.0000) 11 O 5.147325 1.566376 21.415956 ( 0.0000, 0.0000, 0.0000) 12 O -0.005478 0.005986 25.778486 ( 0.0000, 0.0000, 0.0000) 13 O 4.431921 1.540768 24.637669 ( 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 3.190594 3.108497 20.171752 ( 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 -0.003729 3.108274 23.411191 ( 0.0000, 0.0000, 0.0000) 23 O 3.195276 3.108959 22.732027 ( 0.0000, 0.0000, 0.0000) 24 O 1.235404 4.653641 21.411415 ( 0.0000, 0.0000, 0.0000) 25 O 5.147315 4.650857 21.416009 ( 0.0000, 0.0000, 0.0000) 26 O -0.017489 3.107089 25.932767 ( 0.0000, 0.0000, 0.0000) 27 O 4.431306 4.675935 24.636301 ( 0.0000, 0.0000, 0.0000) 28 O 1.953202 4.697268 24.613126 ( 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 3.191189 6.213907 20.174067 ( 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 -0.005230 6.222575 23.314754 ( 0.0000, 0.0000, 0.0000) 38 O 3.196125 6.212422 22.694005 ( 0.0000, 0.0000, 0.0000) 39 O 1.248972 7.771730 21.392912 ( 0.0000, 0.0000, 0.0000) 40 O 5.131882 7.771607 21.385825 ( 0.0000, 0.0000, 0.0000) 41 O -0.005797 6.208704 25.778336 ( 0.0000, 0.0000, 0.0000) 42 O 4.421804 7.771086 24.602449 ( 0.0000, 0.0000, 0.0000) 43 O 1.966290 7.770524 24.603813 ( 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 -0.006814 -0.002330 21.414814 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189971 1.551334 21.449726 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192019 -0.028531 24.861788 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004439 1.454677 24.629463 ( 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 -0.005367 3.108398 21.424866 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190218 4.665805 21.449345 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199583 3.107853 24.777307 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004125 4.760583 24.629210 ( 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 -0.006593 6.219498 21.414583 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191609 7.772032 21.448851 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192180 6.243996 24.861458 ( 0.0000, 0.0000, 0.0000) 70 O 3.197290 6.185179 26.553941 ( 0.0000, 0.0000, 0.0000) 71 O 3.081343 3.111551 26.490371 ( 0.0000, 0.0000, 0.0000) 72 O 3.196325 0.031679 26.554201 ( 0.0000, 0.0000, 0.0000) 73 O 1.953803 1.519396 24.613816 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.000536 7.770826 24.600893 ( 0.0000, 0.0000, 1.1000) 75 H 0.664922 3.106721 26.631415 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:56:15 -1.39 +inf -536.079686 4 1 +0.0011 iter: 2 10:57:14 -2.00 -2.13 -541.220823 3 1 +0.0025 iter: 3 10:58:12 -2.45 -1.65 -536.369864 3 1 +0.0016 iter: 4 10:59:11 -3.27 -2.06 -535.370528 3 1 +0.0021 iter: 5 11:00:09 -3.78 -2.42 -535.330010 3 1 +0.0023 iter: 6 11:01:08 -3.46 -2.44 -535.306642 3 1 +0.0014 iter: 7 11:02:07 -4.27 -2.44 -535.189960 3 1 +0.0014 iter: 8 11:03:05 -4.19 -2.72 -535.167894 2 1 +0.0013 iter: 9 11:04:04 -4.28 -2.88 -535.163008 2 1 +0.0013 iter: 10 11:05:03 -4.17 -2.89 -535.163216 3 1 +0.0017 iter: 11 11:06:01 -4.33 -2.83 -535.151960 2 1 +0.0013 iter: 12 11:07:00 -4.42 -3.02 -535.152524 3 1 +0.0018 iter: 13 11:07:58 -4.41 -2.97 -535.148791 2 1 +0.0026 iter: 14 11:08:57 -4.62 -3.07 -535.149453 3 1 +0.0040 iter: 15 11:09:56 -4.34 -3.05 -535.148187 3 1 +0.0017 iter: 16 11:10:54 -4.43 -3.20 -535.145785 3 1 +0.0023 iter: 17 11:11:53 -4.63 -3.39 -535.146472 3 1 +0.0010 iter: 18 11:12:51 -4.67 -3.36 -535.145920 3 1 +0.0017 iter: 19 11:13:50 -5.11 -3.48 -535.146578 2 1 -0.0004 iter: 20 11:14:48 -5.39 -3.37 -535.145847 2 1 +0.0002 iter: 21 11:15:47 -5.59 -3.50 -535.145758 2 1 -0.0017 iter: 22 11:16:46 -5.63 -3.53 -535.145558 2 1 -0.0020 iter: 23 11:17:44 -5.75 -3.52 -535.145459 2 1 -0.0009 iter: 24 11:18:43 -6.01 -3.58 -535.145295 2 1 -0.0014 iter: 25 11:19:41 -5.92 -3.56 -535.145088 2 1 -0.0007 iter: 26 11:20:40 -5.72 -3.64 -535.144936 2 1 -0.0011 iter: 27 11:21:39 -5.87 -3.62 -535.144897 2 1 +0.0004 iter: 28 11:22:37 -5.91 -3.71 -535.144682 2 1 +0.0007 iter: 29 11:23:36 -5.58 -3.72 -535.144571 2 1 +0.0003 iter: 30 11:24:35 -5.52 -3.87 -535.144465 2 1 +0.0004 iter: 31 11:25:33 -5.58 -3.87 -535.144635 2 1 -0.0002 iter: 32 11:26:32 -5.90 -3.84 -535.144418 2 1 -0.0004 iter: 33 11:27:30 -6.05 -3.99 -535.144504 2 1 -0.0002 iter: 34 11:28:29 -5.96 -3.90 -535.144442 2 1 -0.0001 iter: 35 11:29:28 -6.33 -3.94 -535.144531 2 1 -0.0005 iter: 36 11:30:27 -6.61 -3.85 -535.144368 2 1 -0.0004 iter: 37 11:31:25 -6.96 -3.97 -535.144381 2 1 -0.0008 iter: 38 11:32:24 -6.88 -3.97 -535.144346 2 1 -0.0009 iter: 39 11:33:22 -6.89 -3.99 -535.144358 2 1 -0.0011 iter: 40 11:34:21 -7.35 -3.97 -535.144313 2 1 -0.0013 iter: 41 11:35:20 -7.28 -4.02 -535.144337 2 1 -0.0015 Converged after 41 iterations. Dipole moment: (-56.815300, -50.831838, -0.280799) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000929) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000013) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000025) 9 O ( 0.000000, 0.000000, 0.000006) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, -0.000028) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, -0.000013) 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, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000019) 23 O ( 0.000000, 0.000000, 0.000006) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000009) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000013) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000029) 38 O ( 0.000000, 0.000000, 0.000007) 39 O ( 0.000000, 0.000000, -0.000006) 40 O ( 0.000000, 0.000000, -0.000006) 41 O ( 0.000000, 0.000000, -0.000023) 42 O ( 0.000000, 0.000000, 0.000009) 43 O ( 0.000000, 0.000000, 0.000010) 44 O ( 0.000000, 0.000000, -0.000056) 45 O ( 0.000000, 0.000000, -0.000064) 46 O ( 0.000000, 0.000000, -0.000055) 47 Ru ( 0.000000, 0.000000, -0.000028) 48 Ru ( 0.000000, 0.000000, -0.000256) 49 Ru ( 0.000000, 0.000000, 0.000006) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000082) 52 Ru ( 0.000000, 0.000000, 0.000051) 53 Ru ( 0.000000, 0.000000, 0.000018) 54 Ru ( 0.000000, 0.000000, -0.000146) 55 Ru ( 0.000000, 0.000000, 0.000059) 56 Ru ( 0.000000, 0.000000, -0.000251) 57 Ru ( 0.000000, 0.000000, -0.000010) 58 Ru ( 0.000000, 0.000000, 0.000010) 59 Ru ( 0.000000, 0.000000, -0.000029) 60 Ru ( 0.000000, 0.000000, 0.000051) 61 Ru ( 0.000000, 0.000000, -0.000041) 62 Ru ( 0.000000, 0.000000, -0.000116) 63 Ru ( 0.000000, 0.000000, -0.000032) 64 Ru ( 0.000000, 0.000000, -0.000164) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, 0.000011) 67 Ru ( 0.000000, 0.000000, -0.000103) 68 Ru ( 0.000000, 0.000000, -0.000002) 69 Ru ( 0.000000, 0.000000, 0.000004) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000015) 72 O ( 0.000000, 0.000000, 0.000006) 73 O ( 0.000000, 0.000000, 0.000001) 74 Ni ( 0.000000, 0.000000, 0.000533) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.655474 Potential: -564.796688 External: +0.000000 XC: -392.987547 Entropy (-ST): -0.465460 Local: +24.217154 -------------------------- Free energy: -535.377067 Extrapolated: -535.144337 Dipole-layer corrected work functions: 5.708452, 6.560372 eV Spin contamination: 0.001131 electrons Fermi level: -6.13441 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19882 0.26127 -6.19902 0.26150 0 344 -6.17138 0.22562 -6.17148 0.22576 0 345 -6.09836 0.10906 -6.09836 0.10906 0 346 -6.05896 0.06036 -6.05898 0.06038 1 343 -6.21130 0.27438 -6.21135 0.27443 1 344 -6.18863 0.24910 -6.18877 0.24929 1 345 -6.15554 0.20136 -6.15557 0.20141 1 346 -6.12115 0.14470 -6.12119 0.14475 No gap Forces in eV/Ang: 0 O -0.00453 0.04021 -0.37243 1 O 0.00080 -0.01839 0.52221 2 O -0.46743 -0.00613 -0.69451 3 O 0.46444 -0.00474 -0.69171 4 O -0.01125 0.01619 -0.01849 5 O 0.00024 0.10721 0.32621 6 O 0.00020 0.01873 -0.03815 7 O -0.00632 0.01733 -0.05207 8 O -0.02037 0.00811 0.03023 9 O 0.00166 0.02411 0.04006 10 O 0.01630 0.00334 -0.01243 11 O -0.01212 0.00201 -0.00159 12 O 0.00045 0.05870 0.00496 13 O -0.03872 -0.04049 0.00229 14 O 0.00661 -0.00027 -0.36889 15 O 0.00696 0.00026 0.48048 16 O -0.46744 0.00609 -0.69428 17 O 0.46456 0.00470 -0.69150 18 O -0.00428 -0.00075 -0.04267 19 O -0.02531 0.00076 0.18674 20 O -0.00064 -0.01939 -0.03835 21 O -0.00576 -0.01872 -0.05192 22 O -0.00095 0.00667 -0.02831 23 O -0.00143 -0.00213 0.03813 24 O 0.00697 -0.00277 -0.01057 25 O -0.00449 -0.00177 0.00299 26 O -0.00606 0.00419 0.08348 27 O -0.02881 0.04227 0.01566 28 O 0.03889 -0.00032 0.00983 29 O -0.00472 -0.04017 -0.37078 30 O 0.00066 0.01804 0.52190 31 O -0.45096 0.00012 -0.70317 32 O 0.45650 0.00015 -0.70160 33 O -0.01075 -0.01393 -0.01810 34 O -0.00201 -0.10817 0.32265 35 O 0.00915 -0.00095 -0.03640 36 O -0.01274 -0.00020 -0.03027 37 O -0.03279 -0.01252 0.00412 38 O 0.00309 -0.02098 0.03848 39 O -0.02562 -0.00194 -0.00722 40 O 0.03600 -0.00187 0.01556 41 O -0.00576 -0.06411 0.02167 42 O -0.01532 -0.00083 -0.02367 43 O 0.04244 0.01078 -0.03431 44 O -0.00217 0.00799 1.34177 45 O 0.00809 0.00013 1.34430 46 O -0.00208 -0.00812 1.34162 47 Ru 0.00134 0.01213 1.69890 48 Ru -0.00536 -0.01620 -2.32474 49 Ru -0.00722 0.00272 0.38511 50 Ru 0.01901 -0.00659 -0.36002 51 Ru 0.00325 -0.11384 -0.04832 52 Ru -0.00615 -0.06307 -0.03609 53 Ru 0.02308 0.10709 0.00386 54 Ru 0.03303 -0.14012 0.00754 55 Ru -0.00221 -0.00007 1.73543 56 Ru -0.00560 0.01661 -2.32393 57 Ru -0.01812 -0.00048 0.44829 58 Ru 0.01849 0.00717 -0.35787 59 Ru -0.00841 0.02212 -0.01048 60 Ru -0.01760 0.04785 -0.04823 61 Ru -0.07022 0.00231 -0.07122 62 Ru -0.02742 0.16117 0.00546 63 Ru 0.00131 -0.01223 1.69903 64 Ru -0.00126 -0.00044 -2.29998 65 Ru -0.00611 -0.00046 0.38301 66 Ru -0.00020 -0.00158 -0.42509 67 Ru -0.01541 0.10379 -0.01548 68 Ru -0.03647 -0.01563 0.00450 69 Ru -0.00498 -0.10451 0.01419 70 O -0.00787 -0.02849 -0.01803 71 O -0.01947 -0.00237 0.04186 72 O -0.00079 0.02485 -0.01351 73 O 0.03672 -0.00875 0.00794 74 Ni -0.01187 0.01496 -0.03671 75 H -0.02094 0.00517 0.00362 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O RuO Ru O O ORu O Ru RuO 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 3.190005 0.004276 20.172326 ( 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 -0.006659 -0.005720 23.315360 ( 0.0000, 0.0000, 0.0000) 9 O 3.196421 0.005037 22.697197 ( 0.0000, 0.0000, 0.0000) 10 O 1.236489 1.562812 21.410674 ( 0.0000, 0.0000, 0.0000) 11 O 5.146582 1.566195 21.415154 ( 0.0000, 0.0000, 0.0000) 12 O -0.006201 0.009193 25.778823 ( 0.0000, 0.0000, 0.0000) 13 O 4.430135 1.538617 24.636223 ( 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 3.189996 3.108638 20.169778 ( 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 -0.003102 3.108277 23.410460 ( 0.0000, 0.0000, 0.0000) 23 O 3.194745 3.108694 22.735499 ( 0.0000, 0.0000, 0.0000) 24 O 1.236301 4.654332 21.410426 ( 0.0000, 0.0000, 0.0000) 25 O 5.147335 4.651180 21.415529 ( 0.0000, 0.0000, 0.0000) 26 O -0.016339 3.106693 25.934274 ( 0.0000, 0.0000, 0.0000) 27 O 4.431122 4.677674 24.634348 ( 0.0000, 0.0000, 0.0000) 28 O 1.955254 4.697552 24.613087 ( 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 3.190432 6.213210 20.172871 ( 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 -0.006496 6.221840 23.314591 ( 0.0000, 0.0000, 0.0000) 38 O 3.196231 6.213362 22.695234 ( 0.0000, 0.0000, 0.0000) 39 O 1.247609 7.771838 21.391892 ( 0.0000, 0.0000, 0.0000) 40 O 5.134817 7.771342 21.385598 ( 0.0000, 0.0000, 0.0000) 41 O -0.007580 6.203924 25.779861 ( 0.0000, 0.0000, 0.0000) 42 O 4.422717 7.771198 24.600896 ( 0.0000, 0.0000, 0.0000) 43 O 1.966194 7.770560 24.603623 ( 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 -0.006666 -0.005168 21.413827 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189976 1.549456 21.448181 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192717 -0.025696 24.862728 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003284 1.451732 24.629141 ( 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 -0.005356 3.108920 21.424040 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189782 4.667002 21.447508 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197836 3.107991 24.775037 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004762 4.764420 24.628942 ( 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 -0.006890 6.222116 21.414400 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190599 7.771609 21.448440 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191716 6.241295 24.862419 ( 0.0000, 0.0000, 0.0000) 70 O 3.197841 6.184089 26.554531 ( 0.0000, 0.0000, 0.0000) 71 O 3.080671 3.111772 26.490265 ( 0.0000, 0.0000, 0.0000) 72 O 3.196765 0.032961 26.555080 ( 0.0000, 0.0000, 0.0000) 73 O 1.954501 1.519284 24.613332 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.001585 7.771484 24.600446 ( 0.0000, 0.0000, 1.1000) 75 H 0.666710 3.106493 26.632378 ( 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 11:37:51 -2.98 +inf -536.122960 3 1 -0.0011 iter: 2 11:38:50 -2.34 -2.11 -552.219243 3 1 +0.0001 iter: 3 11:39:48 -2.50 -1.47 -535.194637 4 1 -0.0017 iter: 4 11:40:47 -3.42 -2.85 -535.175784 3 1 -0.0019 iter: 5 11:41:46 -4.19 -2.93 -535.152347 3 1 -0.0022 iter: 6 11:42:45 -4.63 -3.26 -535.150690 3 1 -0.0019 iter: 7 11:43:43 -5.18 -3.17 -535.147332 3 1 -0.0017 iter: 8 11:44:42 -5.01 -3.36 -535.143954 2 1 -0.0017 iter: 9 11:45:41 -5.61 -3.60 -535.143721 2 1 -0.0022 iter: 10 11:46:40 -5.56 -3.63 -535.143012 2 1 -0.0013 iter: 11 11:47:39 -5.72 -3.65 -535.142606 2 1 -0.0001 iter: 12 11:48:37 -5.85 -3.79 -535.142627 2 1 +0.0003 iter: 13 11:49:36 -6.18 -3.75 -535.142560 2 1 +0.0003 iter: 14 11:50:35 -6.72 -3.88 -535.142648 2 1 +0.0003 iter: 15 11:51:34 -6.61 -3.78 -535.142623 2 1 +0.0002 iter: 16 11:52:32 -6.49 -3.89 -535.142626 2 1 +0.0003 iter: 17 11:53:31 -6.36 -3.92 -535.142840 2 1 -0.0000 iter: 18 11:54:30 -6.76 -3.96 -535.142650 2 1 -0.0001 iter: 19 11:55:28 -6.58 -4.00 -535.142708 2 1 +0.0001 Converged after 19 iterations. Dipole moment: (-56.626521, -51.277175, -0.280869) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000168) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000003) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000004) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000007) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, -0.000013) 45 O ( 0.000000, 0.000000, 0.000010) 46 O ( 0.000000, 0.000000, -0.000014) 47 Ru ( 0.000000, 0.000000, -0.000008) 48 Ru ( 0.000000, 0.000000, 0.000035) 49 Ru ( 0.000000, 0.000000, 0.000020) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000044) 52 Ru ( 0.000000, 0.000000, 0.000020) 53 Ru ( 0.000000, 0.000000, 0.000025) 54 Ru ( 0.000000, 0.000000, -0.000051) 55 Ru ( 0.000000, 0.000000, 0.000032) 56 Ru ( 0.000000, 0.000000, 0.000033) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000023) 61 Ru ( 0.000000, 0.000000, 0.000019) 62 Ru ( 0.000000, 0.000000, -0.000029) 63 Ru ( 0.000000, 0.000000, -0.000010) 64 Ru ( 0.000000, 0.000000, -0.000115) 65 Ru ( 0.000000, 0.000000, 0.000018) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, -0.000046) 68 Ru ( 0.000000, 0.000000, 0.000026) 69 Ru ( 0.000000, 0.000000, 0.000025) 70 O ( 0.000000, 0.000000, 0.000012) 71 O ( 0.000000, 0.000000, 0.000015) 72 O ( 0.000000, 0.000000, 0.000013) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000152) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.840055 Potential: -564.960754 External: +0.000000 XC: -392.982803 Entropy (-ST): -0.466271 Local: +24.193930 -------------------------- Free energy: -535.375844 Extrapolated: -535.142708 Dipole-layer corrected work functions: 5.706834, 6.558967 eV Spin contamination: 0.000480 electrons Fermi level: -6.13290 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19821 0.26229 -6.19821 0.26229 0 344 -6.16967 0.22534 -6.16969 0.22536 0 345 -6.09669 0.10882 -6.09668 0.10881 0 346 -6.05832 0.06123 -6.05831 0.06122 1 343 -6.20899 0.27360 -6.20900 0.27361 1 344 -6.18728 0.24931 -6.18727 0.24930 1 345 -6.15388 0.20113 -6.15387 0.20111 1 346 -6.11975 0.14487 -6.11975 0.14487 No gap Forces in eV/Ang: 0 O -0.00528 0.04278 -0.36885 1 O 0.00077 -0.01636 0.52105 2 O -0.47019 -0.00623 -0.69232 3 O 0.46742 -0.00484 -0.68944 4 O 0.01233 -0.00785 0.00922 5 O -0.00641 0.11421 0.32002 6 O 0.00461 0.01938 -0.04910 7 O -0.01150 0.01967 -0.07010 8 O 0.01400 -0.01152 -0.02560 9 O -0.00531 -0.01202 -0.01989 10 O -0.00570 0.00471 0.00098 11 O 0.00044 0.00234 -0.00234 12 O 0.00427 -0.02776 0.02646 13 O 0.00825 0.00265 0.02017 14 O 0.00646 -0.00085 -0.36028 15 O 0.00721 0.00065 0.47310 16 O -0.47014 0.00614 -0.69216 17 O 0.46727 0.00471 -0.68923 18 O 0.00891 0.00156 0.01325 19 O -0.02633 0.00049 0.18049 20 O 0.00408 -0.01935 -0.04837 21 O -0.01078 -0.01938 -0.06911 22 O -0.00124 -0.00306 0.00923 23 O 0.01019 0.00341 -0.00676 24 O 0.00042 -0.00662 0.00134 25 O -0.00802 -0.00281 -0.00629 26 O -0.02256 -0.00041 0.00389 27 O -0.00549 -0.00394 0.02485 28 O -0.01464 0.00720 0.00790 29 O -0.00534 -0.04131 -0.36909 30 O 0.00021 0.01641 0.52118 31 O -0.45324 0.00007 -0.70151 32 O 0.45861 0.00011 -0.70020 33 O 0.00859 0.00654 0.00732 34 O -0.00645 -0.11298 0.32006 35 O 0.00517 -0.00009 -0.02475 36 O -0.00853 -0.00045 -0.03108 37 O 0.01497 0.01458 -0.00360 38 O -0.00259 0.00736 -0.02015 39 O 0.02129 0.00035 0.01214 40 O -0.03325 0.00081 0.00063 41 O 0.01777 0.03196 0.01411 42 O -0.02627 0.00457 0.02248 43 O 0.02447 -0.00756 0.00485 44 O -0.00223 0.00738 1.35025 45 O 0.00787 0.00013 1.35641 46 O -0.00233 -0.00771 1.34984 47 Ru 0.00173 0.01184 1.70147 48 Ru -0.00591 -0.01810 -2.32172 49 Ru -0.00269 -0.00702 0.36171 50 Ru 0.01657 -0.00768 -0.35038 51 Ru -0.00637 0.10577 0.03177 52 Ru 0.00332 0.06609 0.04179 53 Ru -0.01355 -0.11749 0.00342 54 Ru -0.03600 0.13784 -0.00500 55 Ru -0.00206 0.00000 1.73849 56 Ru -0.00560 0.01810 -2.32083 57 Ru -0.01618 -0.00139 0.40917 58 Ru 0.01715 0.00963 -0.35036 59 Ru 0.00147 -0.02338 0.01789 60 Ru 0.01318 -0.05007 0.05062 61 Ru 0.04775 -0.00300 0.07739 62 Ru 0.01779 -0.15886 -0.00117 63 Ru 0.00173 -0.01187 1.70127 64 Ru -0.00112 -0.00029 -2.29884 65 Ru -0.00072 0.00897 0.36325 66 Ru -0.00447 -0.00232 -0.44512 67 Ru 0.00845 -0.09559 0.00267 68 Ru 0.03158 0.01470 0.02317 69 Ru 0.01271 0.11530 -0.00283 70 O -0.00466 0.01646 -0.01349 71 O 0.01535 -0.00176 -0.03471 72 O -0.00579 -0.01731 -0.02123 73 O -0.00903 -0.00082 0.01631 74 Ni 0.01942 -0.01496 0.02543 75 H -0.01939 0.00227 -0.00828 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O RuO Ru O O ORu O Ru RuO 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 3.190506 0.003996 20.172911 ( 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 -0.006208 -0.005754 23.314875 ( 0.0000, 0.0000, 0.0000) 9 O 3.196239 0.005105 22.696666 ( 0.0000, 0.0000, 0.0000) 10 O 1.236098 1.563195 21.411000 ( 0.0000, 0.0000, 0.0000) 11 O 5.146812 1.566327 21.415485 ( 0.0000, 0.0000, 0.0000) 12 O -0.005839 0.007983 25.778837 ( 0.0000, 0.0000, 0.0000) 13 O 4.430750 1.539305 24.636976 ( 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 3.190290 3.108599 20.170440 ( 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 -0.003414 3.108278 23.410601 ( 0.0000, 0.0000, 0.0000) 23 O 3.195016 3.108821 22.734250 ( 0.0000, 0.0000, 0.0000) 24 O 1.235983 4.653931 21.410811 ( 0.0000, 0.0000, 0.0000) 25 O 5.147254 4.650981 21.415723 ( 0.0000, 0.0000, 0.0000) 26 O -0.017023 3.106862 25.934045 ( 0.0000, 0.0000, 0.0000) 27 O 4.431070 4.677141 24.635437 ( 0.0000, 0.0000, 0.0000) 28 O 1.954501 4.697457 24.613184 ( 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 3.190754 6.213419 20.173347 ( 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 -0.006048 6.222164 23.314664 ( 0.0000, 0.0000, 0.0000) 38 O 3.196186 6.212888 22.694749 ( 0.0000, 0.0000, 0.0000) 39 O 1.248174 7.771789 21.392347 ( 0.0000, 0.0000, 0.0000) 40 O 5.133611 7.771441 21.385765 ( 0.0000, 0.0000, 0.0000) 41 O -0.006698 6.205747 25.779402 ( 0.0000, 0.0000, 0.0000) 42 O 4.422281 7.771199 24.601603 ( 0.0000, 0.0000, 0.0000) 43 O 1.966484 7.770539 24.603518 ( 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 -0.006758 -0.003776 21.414224 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189953 1.550413 21.448950 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192459 -0.027173 24.862314 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003881 1.453190 24.629374 ( 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 -0.005400 3.108646 21.424509 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189956 4.666381 21.448386 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198544 3.107917 24.776270 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004556 4.762510 24.629173 ( 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 -0.006791 6.220823 21.414433 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191051 7.771809 21.448805 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192013 6.242721 24.862019 ( 0.0000, 0.0000, 0.0000) 70 O 3.197525 6.184525 26.554066 ( 0.0000, 0.0000, 0.0000) 71 O 3.080930 3.111649 26.490347 ( 0.0000, 0.0000, 0.0000) 72 O 3.196526 0.032414 26.554459 ( 0.0000, 0.0000, 0.0000) 73 O 1.954289 1.519313 24.613675 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.001058 7.771183 24.600588 ( 0.0000, 0.0000, 1.1000) 75 H 0.665663 3.106640 26.631923 ( 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 11:58:00 -3.63 +inf -535.268956 2 1 +0.0000 iter: 2 11:58:59 -3.13 -2.52 -537.770137 3 1 +0.0003 iter: 3 11:59:58 -3.32 -1.84 -535.157558 3 1 +0.0000 iter: 4 12:00:56 -3.99 -3.09 -535.147857 3 1 -0.0000 iter: 5 12:01:55 -4.59 -3.51 -535.146372 1 1 -0.0000 iter: 6 12:02:53 -5.17 -3.66 -535.145821 3 1 -0.0000 iter: 7 12:03:52 -5.34 -3.51 -535.144805 2 1 -0.0001 iter: 8 12:04:50 -6.22 -3.77 -535.145245 2 1 -0.0001 iter: 9 12:05:49 -6.34 -3.66 -535.144723 2 1 -0.0001 iter: 10 12:06:47 -5.88 -3.85 -535.144220 3 1 -0.0001 iter: 11 12:07:46 -6.70 -4.06 -535.144301 2 1 -0.0001 Converged after 11 iterations. Dipole moment: (-56.685797, -51.114726, -0.279495) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000073) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, 0.000001) 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, -0.000002) 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, -0.000002) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000000) 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, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000006) 42 O ( 0.000000, 0.000000, 0.000004) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, -0.000008) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000009) 47 Ru ( 0.000000, 0.000000, -0.000010) 48 Ru ( 0.000000, 0.000000, -0.000028) 49 Ru ( 0.000000, 0.000000, 0.000008) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, -0.000048) 52 Ru ( 0.000000, 0.000000, 0.000014) 53 Ru ( 0.000000, 0.000000, 0.000014) 54 Ru ( 0.000000, 0.000000, -0.000084) 55 Ru ( 0.000000, 0.000000, 0.000015) 56 Ru ( 0.000000, 0.000000, -0.000027) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000010) 60 Ru ( 0.000000, 0.000000, 0.000016) 61 Ru ( 0.000000, 0.000000, 0.000011) 62 Ru ( 0.000000, 0.000000, -0.000053) 63 Ru ( 0.000000, 0.000000, -0.000011) 64 Ru ( 0.000000, 0.000000, -0.000018) 65 Ru ( 0.000000, 0.000000, 0.000007) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000052) 68 Ru ( 0.000000, 0.000000, 0.000018) 69 Ru ( 0.000000, 0.000000, 0.000013) 70 O ( 0.000000, 0.000000, 0.000006) 71 O ( 0.000000, 0.000000, 0.000012) 72 O ( 0.000000, 0.000000, 0.000008) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000162) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.652241 Potential: -564.776074 External: +0.000000 XC: -392.995226 Entropy (-ST): -0.465669 Local: +24.207592 -------------------------- Free energy: -535.377136 Extrapolated: -535.144301 Dipole-layer corrected work functions: 5.708589, 6.556553 eV Spin contamination: 0.000450 electrons Fermi level: -6.13257 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19719 0.26152 -6.19721 0.26154 0 344 -6.16994 0.22620 -6.16997 0.22625 0 345 -6.09632 0.10876 -6.09631 0.10875 0 346 -6.05760 0.06083 -6.05760 0.06083 1 343 -6.20937 0.27429 -6.20938 0.27430 1 344 -6.18663 0.24890 -6.18664 0.24891 1 345 -6.15388 0.20166 -6.15388 0.20165 1 346 -6.11919 0.14450 -6.11919 0.14450 No gap Forces in eV/Ang: 0 O -0.00544 0.04249 -0.37059 1 O 0.00117 -0.01654 0.52441 2 O -0.47007 -0.00629 -0.69373 3 O 0.46720 -0.00484 -0.69071 4 O 0.01983 -0.05614 0.01855 5 O -0.00517 0.11453 0.30469 6 O 0.00246 0.01918 -0.04512 7 O -0.00912 0.01915 -0.06394 8 O 0.01804 -0.01397 -0.07478 9 O -0.00668 -0.01169 -0.01805 10 O -0.04437 0.00446 0.00927 11 O 0.03003 -0.01121 0.00870 12 O 0.01191 -0.09741 0.02887 13 O 0.06468 0.07902 0.02353 14 O 0.00688 0.00035 -0.36459 15 O 0.00737 0.00048 0.48247 16 O -0.47002 0.00625 -0.69352 17 O 0.46716 0.00476 -0.69045 18 O 0.01260 -0.01136 0.05184 19 O -0.02730 -0.00070 0.17575 20 O 0.00179 -0.01932 -0.04457 21 O -0.00828 -0.01914 -0.06301 22 O -0.00936 0.00838 0.04660 23 O 0.01144 0.00452 -0.13167 24 O -0.03784 0.00803 0.01164 25 O -0.00753 0.01164 0.00336 26 O -0.01628 0.02010 -0.00012 27 O -0.01026 -0.05686 0.03740 28 O -0.08285 -0.01469 -0.00058 29 O -0.00541 -0.04275 -0.37116 30 O 0.00075 0.01658 0.52325 31 O -0.45317 0.00007 -0.70264 32 O 0.45860 0.00012 -0.70131 33 O 0.01183 0.03879 0.00785 34 O -0.00526 -0.11400 0.31691 35 O 0.00583 -0.00003 -0.02510 36 O -0.00936 -0.00025 -0.02763 37 O 0.01703 0.05022 -0.02111 38 O -0.00315 -0.03095 -0.01493 39 O 0.05595 -0.00845 0.01562 40 O -0.12922 0.00950 0.00715 41 O 0.03022 0.15620 -0.00734 42 O -0.10216 -0.01232 0.02726 43 O 0.06312 0.00997 0.00875 44 O -0.00227 0.00773 1.34163 45 O 0.00750 0.00003 1.34668 46 O -0.00241 -0.00793 1.34139 47 Ru 0.00155 0.01225 1.70102 48 Ru -0.00555 -0.01737 -2.32537 49 Ru -0.00214 -0.00773 0.36754 50 Ru 0.01685 -0.00499 -0.35904 51 Ru -0.00025 0.02427 0.00589 52 Ru 0.00196 0.01489 0.00764 53 Ru -0.00333 -0.02650 0.01794 54 Ru -0.00447 0.05357 -0.01848 55 Ru -0.00235 -0.00006 1.73743 56 Ru -0.00557 0.01758 -2.32451 57 Ru -0.01566 -0.00145 0.41376 58 Ru 0.01683 0.00427 -0.35756 59 Ru 0.00240 -0.00400 -0.00264 60 Ru 0.00648 -0.01168 0.01442 61 Ru 0.01144 -0.00040 0.03618 62 Ru 0.01939 -0.05415 -0.02166 63 Ru 0.00156 -0.01228 1.70120 64 Ru -0.00124 -0.00041 -2.30247 65 Ru -0.00170 0.00894 0.36952 66 Ru -0.00304 -0.00027 -0.43450 67 Ru 0.00269 -0.01812 -0.00752 68 Ru 0.01253 0.00528 -0.00695 69 Ru 0.00069 0.02322 0.01211 70 O -0.01555 0.00215 -0.01789 71 O 0.01253 -0.00444 -0.03604 72 O -0.00892 -0.00615 -0.02783 73 O -0.01404 0.00271 0.00657 74 Ni 0.01696 -0.01328 0.02005 75 H -0.00810 0.00578 0.00917 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.199826 -0.001530 20.183957 ( 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 0.002171 -0.006498 23.305402 ( 0.0000, 0.0000, 0.0000) 9 O 3.192860 0.006563 22.686627 ( 0.0000, 0.0000, 0.0000) 10 O 1.228360 1.570364 21.417266 ( 0.0000, 0.0000, 0.0000) 11 O 5.151482 1.568657 21.421875 ( 0.0000, 0.0000, 0.0000) 12 O 0.001037 -0.015420 25.778542 ( 0.0000, 0.0000, 0.0000) 13 O 4.443251 1.553296 24.650585 ( 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 3.195718 3.107747 20.183204 ( 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 -0.009451 3.108384 23.413422 ( 0.0000, 0.0000, 0.0000) 23 O 3.199842 3.111175 22.709408 ( 0.0000, 0.0000, 0.0000) 24 O 1.229583 4.646566 21.418192 ( 0.0000, 0.0000, 0.0000) 25 O 5.145915 4.647409 21.419573 ( 0.0000, 0.0000, 0.0000) 26 O -0.029344 3.110146 25.928616 ( 0.0000, 0.0000, 0.0000) 27 O 4.430665 4.666239 24.655347 ( 0.0000, 0.0000, 0.0000) 28 O 1.939413 4.695164 24.614517 ( 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 3.196732 6.217488 20.182281 ( 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 0.002254 6.228549 23.315738 ( 0.0000, 0.0000, 0.0000) 38 O 3.195335 6.203567 22.685582 ( 0.0000, 0.0000, 0.0000) 39 O 1.259011 7.770801 21.400578 ( 0.0000, 0.0000, 0.0000) 40 O 5.110346 7.773358 21.388704 ( 0.0000, 0.0000, 0.0000) 41 O 0.009814 6.240992 25.770177 ( 0.0000, 0.0000, 0.0000) 42 O 4.414661 7.771048 24.614800 ( 0.0000, 0.0000, 0.0000) 43 O 1.970992 7.770342 24.601672 ( 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 -0.008337 0.020877 21.421284 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189449 1.567339 21.462584 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187898 -0.052905 24.854415 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.014512 1.478597 24.633998 ( 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 -0.006157 3.103897 21.433036 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193032 4.655508 21.463948 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211170 3.106549 24.798813 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000939 4.728856 24.633659 ( 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 -0.005034 6.197858 21.415059 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199075 7.775332 21.454866 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.197472 6.267510 24.854442 ( 0.0000, 0.0000, 0.0000) 70 O 3.191592 6.192450 26.545609 ( 0.0000, 0.0000, 0.0000) 71 O 3.085495 3.109335 26.492133 ( 0.0000, 0.0000, 0.0000) 72 O 3.192085 0.022408 26.543116 ( 0.0000, 0.0000, 0.0000) 73 O 1.949800 1.520186 24.619525 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.008585 7.765687 24.603021 ( 0.0000, 0.0000, 1.1000) 75 H 0.646720 3.109401 26.623874 ( 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 12:10:18 -1.23 +inf -537.828343 3 1 -0.0003 iter: 2 12:11:16 -1.66 -1.89 -566.679600 4 1 -0.0000 iter: 3 12:12:15 -2.07 -1.39 -535.305230 4 1 -0.0002 iter: 4 12:13:13 -2.89 -2.40 -535.219854 3 1 -0.0003 iter: 5 12:14:12 -3.26 -2.43 -535.063180 3 1 -0.0003 iter: 6 12:15:10 -3.44 -2.60 -535.033899 3 1 -0.0003 iter: 7 12:16:09 -3.96 -2.67 -535.024261 3 1 -0.0004 iter: 8 12:17:07 -3.55 -2.70 -535.161781 3 1 -0.0003 iter: 9 12:18:06 -3.89 -2.41 -534.998168 3 1 -0.0004 iter: 10 12:19:04 -4.18 -2.85 -534.989338 3 1 -0.0005 iter: 11 12:20:03 -4.25 -2.95 -534.987182 3 1 -0.0004 iter: 12 12:21:01 -4.75 -2.92 -535.008536 3 1 -0.0006 iter: 13 12:22:00 -4.54 -2.74 -534.981741 2 1 -0.0005 iter: 14 12:22:58 -4.09 -3.07 -534.978479 3 1 -0.0006 iter: 15 12:23:57 -4.22 -3.16 -534.978031 3 1 -0.0005 iter: 16 12:24:55 -4.43 -3.26 -534.979517 3 1 -0.0007 iter: 17 12:25:54 -4.54 -3.15 -534.978261 3 1 -0.0003 iter: 18 12:26:52 -4.86 -3.30 -534.977267 3 1 -0.0006 iter: 19 12:27:51 -4.83 -3.45 -534.976976 2 1 +0.0004 iter: 20 12:28:49 -5.05 -3.47 -534.977059 3 1 +0.0002 iter: 21 12:29:48 -5.35 -3.51 -534.977119 2 1 +0.0004 iter: 22 12:30:47 -5.91 -3.41 -534.976643 2 1 +0.0002 iter: 23 12:31:45 -5.89 -3.57 -534.976570 3 1 +0.0005 iter: 24 12:32:44 -5.80 -3.56 -534.976425 2 1 +0.0005 iter: 25 12:33:42 -5.88 -3.58 -534.976450 2 1 +0.0006 iter: 26 12:34:41 -5.83 -3.64 -534.976309 2 1 +0.0007 iter: 27 12:35:39 -5.64 -3.57 -534.975939 2 1 +0.0006 iter: 28 12:36:38 -5.47 -3.80 -534.975912 2 1 +0.0007 iter: 29 12:37:36 -5.50 -3.89 -534.976036 2 1 +0.0007 iter: 30 12:38:35 -6.14 -3.93 -534.975852 2 1 +0.0008 iter: 31 12:39:33 -5.90 -4.06 -534.976008 2 1 +0.0005 iter: 32 12:40:32 -5.86 -4.02 -534.975942 2 1 +0.0003 iter: 33 12:41:30 -6.20 -4.11 -534.975972 2 1 +0.0002 Converged after 33 iterations. Dipole moment: (-57.814194, -47.802055, -0.275757) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000208) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000004) 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, 0.000019) 13 O ( 0.000000, 0.000000, -0.000003) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 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, -0.000003) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000005) 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, 0.000022) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000016) 48 Ru ( 0.000000, 0.000000, -0.000014) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000013) 52 Ru ( 0.000000, 0.000000, -0.000009) 53 Ru ( 0.000000, 0.000000, 0.000007) 54 Ru ( 0.000000, 0.000000, 0.000020) 55 Ru ( 0.000000, 0.000000, 0.000014) 56 Ru ( 0.000000, 0.000000, -0.000014) 57 Ru ( 0.000000, 0.000000, -0.000006) 58 Ru ( 0.000000, 0.000000, 0.000004) 59 Ru ( 0.000000, 0.000000, -0.000007) 60 Ru ( 0.000000, 0.000000, -0.000007) 61 Ru ( 0.000000, 0.000000, 0.000036) 62 Ru ( 0.000000, 0.000000, 0.000033) 63 Ru ( 0.000000, 0.000000, -0.000017) 64 Ru ( 0.000000, 0.000000, 0.000014) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000012) 68 Ru ( 0.000000, 0.000000, 0.000010) 69 Ru ( 0.000000, 0.000000, 0.000007) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000026) 72 O ( 0.000000, 0.000000, 0.000002) 73 O ( 0.000000, 0.000000, -0.000001) 74 Ni ( 0.000000, 0.000000, 0.000094) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +402.095513 Potential: -567.520673 External: +0.000000 XC: -393.550424 Entropy (-ST): -0.462843 Local: +24.231033 -------------------------- Free energy: -535.207394 Extrapolated: -534.975972 Dipole-layer corrected work functions: 5.709688, 6.546310 eV Spin contamination: 0.000220 electrons Fermi level: -6.12800 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.18845 0.25670 -6.18846 0.25672 0 344 -6.16243 0.22188 -6.16243 0.22189 0 345 -6.09383 0.11183 -6.09381 0.11181 0 346 -6.04756 0.05559 -6.04756 0.05559 1 343 -6.21203 0.28099 -6.21203 0.28099 1 344 -6.18154 0.24825 -6.18154 0.24825 1 345 -6.14903 0.20121 -6.14902 0.20119 1 346 -6.11408 0.14361 -6.11408 0.14361 No gap Forces in eV/Ang: 0 O -0.00611 0.03189 -0.35900 1 O -0.00437 -0.01965 0.53019 2 O -0.46372 -0.00526 -0.69411 3 O 0.45944 -0.00261 -0.69322 4 O -0.04404 0.16780 -0.10209 5 O -0.02306 0.16614 0.34651 6 O 0.00345 0.01407 -0.04712 7 O -0.00332 0.01283 -0.05413 8 O -0.06339 0.24493 0.47094 9 O 0.04157 0.04303 0.30649 10 O 0.19743 -0.03503 0.01684 11 O -0.17509 0.03050 0.01917 12 O -0.03457 0.40409 -0.13475 13 O -0.27045 -0.11461 0.06159 14 O 0.00762 0.00013 -0.37166 15 O 0.00356 -0.00177 0.52482 16 O -0.46365 0.00497 -0.69349 17 O 0.46019 0.00314 -0.69321 18 O -0.01884 0.03428 -0.17685 19 O -0.02783 -0.01214 0.27165 20 O 0.00208 -0.01456 -0.04486 21 O -0.00303 -0.01216 -0.05687 22 O 0.01434 -0.04270 -0.02860 23 O 0.00154 -0.01761 0.60553 24 O 0.15929 0.00997 0.01283 25 O 0.02432 -0.03619 0.02506 26 O -0.16132 -0.05608 0.09509 27 O 0.09938 0.06559 0.01012 28 O 0.47692 -0.07426 0.06812 29 O -0.00627 -0.03873 -0.36008 30 O 0.00030 0.01816 0.52611 31 O -0.45261 0.00032 -0.70254 32 O 0.45996 0.00028 -0.70292 33 O -0.01550 -0.08036 -0.06743 34 O -0.01316 -0.17432 0.32344 35 O -0.01011 -0.00041 -0.03885 36 O 0.01081 -0.00024 -0.03840 37 O -0.03250 -0.39070 0.14934 38 O 0.02899 0.10493 0.33259 39 O -0.26937 0.00484 0.00675 40 O 0.58909 -0.02937 0.00380 41 O -0.09949 -0.56676 -0.03562 42 O 0.22433 -0.02575 -0.24001 43 O -0.05754 0.01088 -0.11071 44 O -0.00255 0.00345 1.34182 45 O 0.01014 0.00045 1.34075 46 O -0.00130 -0.00199 1.34173 47 Ru 0.00155 0.01398 1.69561 48 Ru -0.00367 -0.00610 -2.32289 49 Ru 0.02288 -0.05034 0.47336 50 Ru 0.01116 -0.01846 -0.36282 51 Ru 0.03618 -0.87218 -0.19539 52 Ru 0.01283 -0.43924 -0.39393 53 Ru -0.06684 0.80787 -0.00784 54 Ru 0.30657 -1.16477 -0.04895 55 Ru -0.00304 -0.00058 1.73335 56 Ru -0.00584 0.00856 -2.32411 57 Ru -0.00015 -0.00404 0.45772 58 Ru 0.00765 0.01114 -0.36800 59 Ru -0.05388 0.17891 -0.21548 60 Ru -0.07447 0.30214 -0.43819 61 Ru -0.30193 0.05420 -0.61120 62 Ru -0.07714 1.45758 -0.09518 63 Ru 0.00140 -0.01438 1.69760 64 Ru -0.00401 -0.00148 -2.29532 65 Ru 0.00616 0.04128 0.47348 66 Ru -0.00579 0.01653 -0.42287 67 Ru -0.04938 0.82424 0.04585 68 Ru -0.25812 -0.10489 -0.20002 69 Ru -0.27125 -0.80484 0.06725 70 O 0.01281 -0.03830 0.04933 71 O -0.04189 -0.00181 0.59912 72 O 0.02382 0.04224 0.14063 73 O 0.14982 0.02909 -0.01136 74 Ni -0.08932 0.13134 -0.29300 75 H 0.20196 -0.00641 0.26094 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.191569 0.003449 20.174066 ( 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 -0.005253 -0.005684 23.314058 ( 0.0000, 0.0000, 0.0000) 9 O 3.195879 0.005200 22.695749 ( 0.0000, 0.0000, 0.0000) 10 O 1.235364 1.563953 21.411731 ( 0.0000, 0.0000, 0.0000) 11 O 5.147167 1.566603 21.416194 ( 0.0000, 0.0000, 0.0000) 12 O -0.005084 0.005510 25.778857 ( 0.0000, 0.0000, 0.0000) 13 O 4.432060 1.540947 24.638634 ( 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 3.190933 3.108541 20.171809 ( 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 -0.004093 3.108219 23.411043 ( 0.0000, 0.0000, 0.0000) 23 O 3.195597 3.109082 22.731982 ( 0.0000, 0.0000, 0.0000) 24 O 1.235411 4.653136 21.411659 ( 0.0000, 0.0000, 0.0000) 25 O 5.147081 4.650566 21.416131 ( 0.0000, 0.0000, 0.0000) 26 O -0.018723 3.107166 25.933392 ( 0.0000, 0.0000, 0.0000) 27 O 4.431219 4.675797 24.637753 ( 0.0000, 0.0000, 0.0000) 28 O 1.953108 4.697080 24.613403 ( 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 3.191457 6.213874 20.174283 ( 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 -0.005056 6.222595 23.314848 ( 0.0000, 0.0000, 0.0000) 38 O 3.196103 6.212027 22.693962 ( 0.0000, 0.0000, 0.0000) 39 O 1.249302 7.771673 21.393305 ( 0.0000, 0.0000, 0.0000) 40 O 5.131322 7.771631 21.386047 ( 0.0000, 0.0000, 0.0000) 41 O -0.004870 6.209402 25.778430 ( 0.0000, 0.0000, 0.0000) 42 O 4.421523 7.771160 24.602942 ( 0.0000, 0.0000, 0.0000) 43 O 1.967017 7.770491 24.603265 ( 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 -0.006920 -0.001364 21.415014 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189945 1.552194 21.450190 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191788 -0.029811 24.861500 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004903 1.455599 24.629779 ( 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 -0.005518 3.108184 21.425271 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190300 4.665195 21.449853 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199912 3.107815 24.778674 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004105 4.759424 24.629527 ( 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 -0.006589 6.218612 21.414593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191840 7.772173 21.449274 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192355 6.245244 24.861267 ( 0.0000, 0.0000, 0.0000) 70 O 3.196850 6.185448 26.553135 ( 0.0000, 0.0000, 0.0000) 71 O 3.081480 3.111380 26.490940 ( 0.0000, 0.0000, 0.0000) 72 O 3.196024 0.031265 26.553250 ( 0.0000, 0.0000, 0.0000) 73 O 1.953778 1.519512 24.614346 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.000028 7.770625 24.600729 ( 0.0000, 0.0000, 1.1000) 75 H 0.663882 3.106951 26.631470 ( 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 12:44:01 -1.32 +inf -536.426195 3 1 +0.0001 iter: 2 12:45:00 -1.83 -2.06 -552.231729 3 1 +0.0001 iter: 3 12:45:58 -2.31 -1.47 -535.411595 3 1 +0.0002 iter: 4 12:46:57 -3.06 -2.35 -535.265376 2 1 +0.0002 iter: 5 12:47:56 -3.49 -2.54 -535.212027 3 1 +0.0002 iter: 6 12:48:55 -3.87 -2.68 -535.213396 3 1 +0.0002 iter: 7 12:49:53 -3.69 -2.63 -535.165194 3 1 +0.0002 iter: 8 12:50:52 -3.81 -2.88 -535.159336 3 1 +0.0002 iter: 9 12:51:51 -3.93 -2.92 -535.159604 3 1 +0.0001 iter: 10 12:52:50 -4.31 -2.90 -535.152945 3 1 +0.0002 iter: 11 12:53:48 -4.70 -3.01 -535.151164 2 1 +0.0001 iter: 12 12:54:47 -4.50 -3.06 -535.148877 3 1 +0.0001 iter: 13 12:55:46 -4.29 -3.08 -535.147288 2 1 +0.0001 iter: 14 12:56:45 -4.49 -3.19 -535.146963 2 1 +0.0002 iter: 15 12:57:43 -4.57 -3.17 -535.145900 3 1 +0.0002 iter: 16 12:58:42 -4.60 -3.35 -535.145504 2 1 +0.0002 iter: 17 12:59:41 -4.78 -3.38 -535.146740 3 1 +0.0001 iter: 18 13:00:40 -4.93 -3.31 -535.145440 2 1 +0.0001 iter: 19 13:01:39 -5.17 -3.46 -535.145941 2 1 +0.0001 iter: 20 13:02:37 -5.13 -3.41 -535.145533 2 1 +0.0002 iter: 21 13:03:36 -5.47 -3.49 -535.145755 2 1 +0.0001 iter: 22 13:04:35 -5.74 -3.45 -535.145347 2 1 +0.0001 iter: 23 13:05:34 -5.84 -3.51 -535.145268 2 1 +0.0001 iter: 24 13:06:32 -5.86 -3.56 -535.145071 2 1 +0.0001 iter: 25 13:07:31 -5.72 -3.60 -535.145004 2 1 +0.0001 iter: 26 13:08:30 -5.81 -3.62 -535.144782 2 1 +0.0001 iter: 27 13:09:29 -5.94 -3.65 -535.144766 2 1 +0.0001 iter: 28 13:10:27 -5.59 -3.67 -535.144471 2 1 +0.0001 iter: 29 13:11:26 -5.56 -3.79 -535.144421 2 1 +0.0001 iter: 30 13:12:25 -5.61 -3.82 -535.144223 2 1 +0.0001 iter: 31 13:13:24 -5.81 -3.83 -535.144228 2 1 +0.0001 iter: 32 13:14:22 -5.93 -3.92 -535.144097 2 1 +0.0001 iter: 33 13:15:21 -5.82 -3.92 -535.144090 2 1 +0.0001 iter: 34 13:16:20 -6.10 -3.94 -535.144016 2 1 +0.0001 iter: 35 13:17:19 -6.38 -3.89 -535.144062 2 1 +0.0000 iter: 36 13:18:17 -6.53 -3.91 -535.143986 2 1 +0.0001 iter: 37 13:19:16 -6.56 -3.94 -535.143985 2 1 +0.0000 iter: 38 13:20:15 -6.62 -3.95 -535.143926 2 1 +0.0001 iter: 39 13:21:14 -6.90 -3.95 -535.143948 2 1 +0.0001 iter: 40 13:22:12 -6.98 -3.98 -535.143892 2 1 +0.0001 iter: 41 13:23:11 -6.64 -3.98 -535.143886 2 1 +0.0001 iter: 42 13:24:10 -6.75 -4.04 -535.143848 2 1 +0.0001 Converged after 42 iterations. Dipole moment: (-56.813633, -50.762111, -0.280468) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000090) 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, 0.000003) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000008) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 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, -0.000004) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000008) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000006) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000011) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000006) 55 Ru ( 0.000000, 0.000000, 0.000013) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000006) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000009) 63 Ru ( 0.000000, 0.000000, -0.000007) 64 Ru ( 0.000000, 0.000000, 0.000005) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, -0.000012) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000002) 71 O ( 0.000000, 0.000000, 0.000004) 72 O ( 0.000000, 0.000000, -0.000002) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, 0.000060) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.823324 Potential: -564.944039 External: +0.000000 XC: -393.019661 Entropy (-ST): -0.465529 Local: +24.229293 -------------------------- Free energy: -535.376612 Extrapolated: -535.143848 Dipole-layer corrected work functions: 5.706479, 6.557394 eV Spin contamination: 0.000116 electrons Fermi level: -6.13194 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19726 0.26230 -6.19726 0.26230 0 344 -6.16841 0.22489 -6.16841 0.22490 0 345 -6.09569 0.10877 -6.09568 0.10876 0 346 -6.05625 0.06013 -6.05625 0.06012 1 343 -6.20870 0.27426 -6.20870 0.27426 1 344 -6.18673 0.24982 -6.18672 0.24981 1 345 -6.15263 0.20068 -6.15263 0.20067 1 346 -6.11936 0.14582 -6.11936 0.14582 No gap Forces in eV/Ang: 0 O -0.00499 0.03911 -0.37004 1 O 0.00036 -0.01853 0.52281 2 O -0.46587 -0.00597 -0.69253 3 O 0.46283 -0.00459 -0.68990 4 O -0.01095 0.02059 -0.01276 5 O -0.00323 0.11450 0.32633 6 O 0.00217 0.01848 -0.04047 7 O -0.00747 0.01779 -0.05507 8 O -0.01743 0.02210 0.04766 9 O 0.00442 0.02321 0.03852 10 O 0.01991 0.00208 -0.00776 11 O -0.01462 0.00339 0.00159 12 O -0.00334 0.06851 -0.00718 13 O -0.03938 -0.03657 -0.00303 14 O 0.00640 -0.00026 -0.36657 15 O 0.00663 0.00025 0.48294 16 O -0.46592 0.00589 -0.69226 17 O 0.46299 0.00456 -0.68970 18 O -0.00613 0.00103 -0.03521 19 O -0.02581 -0.00047 0.19154 20 O 0.00132 -0.01902 -0.04070 21 O -0.00708 -0.01870 -0.05523 22 O -0.00178 0.00137 -0.01084 23 O 0.00095 -0.00177 0.05516 24 O 0.01237 -0.00277 -0.00686 25 O -0.00074 -0.00461 0.00477 26 O -0.02579 -0.00080 0.05177 27 O -0.00993 0.03203 0.00364 28 O 0.04812 0.00287 -0.00109 29 O -0.00507 -0.03929 -0.36859 30 O 0.00046 0.01814 0.52230 31 O -0.44965 0.00013 -0.70118 32 O 0.45531 0.00016 -0.69974 33 O -0.00872 -0.01324 -0.01112 34 O -0.00384 -0.11536 0.32188 35 O 0.00714 -0.00066 -0.03457 36 O -0.01001 -0.00017 -0.03110 37 O -0.02319 -0.03385 0.01374 38 O 0.00515 -0.01187 0.03933 39 O -0.03457 -0.00059 -0.00262 40 O 0.05958 -0.00197 0.01648 41 O -0.01101 -0.08300 0.01390 42 O 0.00602 -0.00196 -0.04101 43 O 0.01963 0.00677 -0.04005 44 O -0.00228 0.00735 1.35253 45 O 0.00826 0.00017 1.35568 46 O -0.00207 -0.00749 1.35232 47 Ru 0.00135 0.01217 1.69919 48 Ru -0.00521 -0.01521 -2.31276 49 Ru -0.00437 -0.00094 0.39140 50 Ru 0.01800 -0.00601 -0.35777 51 Ru 0.00506 -0.14638 -0.04690 52 Ru -0.00591 -0.08174 -0.03903 53 Ru 0.02332 0.15451 -0.02408 54 Ru 0.03344 -0.18224 0.01752 55 Ru -0.00229 -0.00006 1.73606 56 Ru -0.00549 0.01562 -2.31208 57 Ru -0.01677 -0.00066 0.44613 58 Ru 0.01758 0.00638 -0.35611 59 Ru -0.00701 0.02824 -0.02087 60 Ru -0.01992 0.06219 -0.05182 61 Ru -0.06269 0.00353 -0.10255 62 Ru -0.03580 0.20840 0.01383 63 Ru 0.00131 -0.01229 1.69922 64 Ru -0.00132 -0.00040 -2.28810 65 Ru -0.00432 0.00291 0.38903 66 Ru -0.00183 -0.00072 -0.42676 67 Ru -0.01456 0.13170 -0.00719 68 Ru -0.04209 -0.01954 -0.00536 69 Ru -0.01017 -0.15040 -0.01382 70 O -0.00456 -0.02075 0.00829 71 O -0.00070 -0.00250 0.05714 72 O 0.00071 0.01939 0.01508 73 O 0.03084 -0.01100 -0.00501 74 Ni -0.01602 0.01964 -0.03967 75 H -0.02226 0.00424 0.00652 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O RuO Ru O O ORu O Ru RuO 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 3.190028 0.004421 20.172372 ( 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 -0.006702 -0.005786 23.315352 ( 0.0000, 0.0000, 0.0000) 9 O 3.196381 0.005291 22.697191 ( 0.0000, 0.0000, 0.0000) 10 O 1.236522 1.562974 21.410606 ( 0.0000, 0.0000, 0.0000) 11 O 5.146532 1.566273 21.415186 ( 0.0000, 0.0000, 0.0000) 12 O -0.006116 0.009444 25.778998 ( 0.0000, 0.0000, 0.0000) 13 O 4.430075 1.538362 24.636268 ( 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 3.190025 3.108650 20.169578 ( 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 -0.003248 3.108280 23.410374 ( 0.0000, 0.0000, 0.0000) 23 O 3.194820 3.108726 22.735618 ( 0.0000, 0.0000, 0.0000) 24 O 1.236327 4.654151 21.410380 ( 0.0000, 0.0000, 0.0000) 25 O 5.147241 4.651075 21.415561 ( 0.0000, 0.0000, 0.0000) 26 O -0.016846 3.106704 25.934678 ( 0.0000, 0.0000, 0.0000) 27 O 4.431059 4.677873 24.634618 ( 0.0000, 0.0000, 0.0000) 28 O 1.955229 4.697625 24.612966 ( 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 3.190416 6.213099 20.172884 ( 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 -0.006658 6.221853 23.314586 ( 0.0000, 0.0000, 0.0000) 38 O 3.196256 6.213111 22.695216 ( 0.0000, 0.0000, 0.0000) 39 O 1.247599 7.771825 21.391914 ( 0.0000, 0.0000, 0.0000) 40 O 5.134808 7.771342 21.385786 ( 0.0000, 0.0000, 0.0000) 41 O -0.007385 6.203596 25.780146 ( 0.0000, 0.0000, 0.0000) 42 O 4.422759 7.771256 24.600772 ( 0.0000, 0.0000, 0.0000) 43 O 1.966426 7.770562 24.603129 ( 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 -0.006680 -0.005406 21.413679 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189892 1.549344 21.448363 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193012 -0.025268 24.862272 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003480 1.451441 24.629589 ( 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 -0.005389 3.108943 21.424166 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189670 4.667127 21.447611 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197703 3.107954 24.775120 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.005123 4.764561 24.629417 ( 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 -0.006975 6.222253 21.414339 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190517 7.771560 21.448685 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191999 6.240917 24.861993 ( 0.0000, 0.0000, 0.0000) 70 O 3.197690 6.184009 26.554474 ( 0.0000, 0.0000, 0.0000) 71 O 3.080829 3.111705 26.490289 ( 0.0000, 0.0000, 0.0000) 72 O 3.196674 0.033002 26.554943 ( 0.0000, 0.0000, 0.0000) 73 O 1.954521 1.519202 24.613325 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.001522 7.771505 24.600354 ( 0.0000, 0.0000, 1.1000) 75 H 0.666013 3.106602 26.632244 ( 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 13:26:41 -2.73 +inf -536.220091 3 1 +0.0001 iter: 2 13:27:40 -2.16 -2.04 -553.302598 3 1 +0.0000 iter: 3 13:28:38 -2.39 -1.52 -535.333946 4 1 +0.0001 iter: 4 13:29:37 -3.09 -2.47 -535.207757 3 1 +0.0001 iter: 5 13:30:35 -3.32 -2.71 -535.158550 3 1 +0.0001 iter: 6 13:31:34 -4.40 -2.99 -535.148131 2 1 +0.0001 iter: 7 13:32:32 -4.61 -3.23 -535.145382 2 1 +0.0001 iter: 8 13:33:31 -5.02 -3.43 -535.143574 3 1 +0.0001 iter: 9 13:34:29 -5.12 -3.54 -535.142902 2 1 +0.0001 iter: 10 13:35:28 -5.31 -3.64 -535.142677 3 1 +0.0001 iter: 11 13:36:26 -5.53 -3.58 -535.142490 2 1 +0.0001 iter: 12 13:37:25 -6.08 -3.76 -535.142523 2 1 +0.0001 iter: 13 13:38:23 -6.17 -3.68 -535.142525 2 1 +0.0001 iter: 14 13:39:22 -6.22 -3.81 -535.142532 2 1 +0.0001 iter: 15 13:40:20 -6.09 -3.83 -535.142819 2 1 +0.0001 iter: 16 13:41:19 -6.20 -3.83 -535.142594 2 1 +0.0001 iter: 17 13:42:17 -6.16 -4.00 -535.142666 2 1 +0.0001 iter: 18 13:43:16 -6.10 -4.00 -535.142619 2 1 +0.0001 Converged after 18 iterations. Dipole moment: (-56.567074, -51.341624, -0.280417) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000063) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000000) 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, -0.000003) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000006) 42 O ( 0.000000, 0.000000, 0.000001) 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, -0.000007) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000003) 55 Ru ( 0.000000, 0.000000, 0.000007) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000005) 62 Ru ( 0.000000, 0.000000, 0.000005) 63 Ru ( 0.000000, 0.000000, -0.000007) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 Ru ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000000) 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, 0.000048) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.773895 Potential: -564.895400 External: +0.000000 XC: -392.982796 Entropy (-ST): -0.466147 Local: +24.194755 -------------------------- Free energy: -535.375692 Extrapolated: -535.142619 Dipole-layer corrected work functions: 5.707282, 6.558042 eV Spin contamination: 0.000094 electrons Fermi level: -6.13266 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19750 0.26176 -6.19750 0.26177 0 344 -6.16968 0.22569 -6.16968 0.22570 0 345 -6.09650 0.10889 -6.09649 0.10888 0 346 -6.05815 0.06130 -6.05815 0.06129 1 343 -6.20881 0.27366 -6.20882 0.27366 1 344 -6.18669 0.24887 -6.18669 0.24886 1 345 -6.15402 0.20174 -6.15402 0.20173 1 346 -6.11919 0.14434 -6.11919 0.14434 No gap Forces in eV/Ang: 0 O -0.00545 0.04326 -0.37086 1 O 0.00082 -0.01592 0.52210 2 O -0.47002 -0.00632 -0.69138 3 O 0.46721 -0.00493 -0.68846 4 O 0.01317 -0.01690 0.01065 5 O -0.00704 0.11315 0.31692 6 O 0.00472 0.01960 -0.05150 7 O -0.01154 0.01997 -0.07290 8 O 0.01671 -0.01191 -0.03848 9 O -0.00571 -0.01654 -0.02072 10 O -0.01148 0.00059 0.00216 11 O 0.00444 -0.00148 -0.00313 12 O 0.00453 -0.04689 0.03146 13 O 0.01577 0.01747 0.01778 14 O 0.00663 -0.00081 -0.36207 15 O 0.00713 0.00064 0.47422 16 O -0.46998 0.00623 -0.69121 17 O 0.46707 0.00479 -0.68826 18 O 0.00973 0.00016 0.02114 19 O -0.02710 0.00065 0.17746 20 O 0.00417 -0.01958 -0.05066 21 O -0.01077 -0.01966 -0.07178 22 O -0.00290 -0.00180 0.01723 23 O 0.01007 0.00320 -0.01639 24 O -0.00535 -0.00090 0.00216 25 O -0.00710 0.00104 -0.00743 26 O -0.03985 0.00074 -0.02386 27 O -0.00599 -0.01625 0.02107 28 O -0.02230 0.00499 0.00580 29 O -0.00547 -0.04190 -0.37136 30 O 0.00026 0.01607 0.52214 31 O -0.45311 0.00008 -0.70065 32 O 0.45850 0.00011 -0.69934 33 O 0.00935 0.01316 0.00783 34 O -0.00720 -0.11223 0.31854 35 O 0.00413 0.00001 -0.02517 36 O -0.00742 -0.00038 -0.03214 37 O 0.01829 0.01876 -0.00993 38 O -0.00389 0.00826 -0.02063 39 O 0.02587 -0.00065 0.01256 40 O -0.04580 0.00148 -0.00192 41 O 0.01752 0.05571 0.01375 42 O -0.02978 0.00275 0.02372 43 O 0.02285 -0.00688 0.01047 44 O -0.00227 0.00720 1.34165 45 O 0.00777 0.00015 1.34866 46 O -0.00239 -0.00757 1.34116 47 Ru 0.00175 0.01188 1.70485 48 Ru -0.00584 -0.01793 -2.32372 49 Ru -0.00235 -0.00838 0.35482 50 Ru 0.01635 -0.00711 -0.35740 51 Ru -0.00583 0.12521 0.03811 52 Ru 0.00604 0.08023 0.03683 53 Ru -0.02500 -0.14795 0.01330 54 Ru -0.03314 0.16741 -0.02132 55 Ru -0.00209 0.00004 1.74222 56 Ru -0.00550 0.01786 -2.32293 57 Ru -0.01570 -0.00138 0.39866 58 Ru 0.01702 0.00883 -0.35744 59 Ru 0.00092 -0.02615 0.01902 60 Ru 0.01675 -0.06331 0.04865 61 Ru 0.05391 -0.00159 0.06357 62 Ru 0.02926 -0.18404 -0.01855 63 Ru 0.00176 -0.01195 1.70448 64 Ru -0.00117 -0.00024 -2.30186 65 Ru -0.00061 0.01023 0.35633 66 Ru -0.00431 -0.00211 -0.45268 67 Ru 0.01161 -0.11080 0.00545 68 Ru 0.03467 0.01803 0.01517 69 Ru 0.00246 0.14326 0.00910 70 O -0.00433 0.02160 -0.02728 71 O 0.01692 -0.00135 -0.03936 72 O -0.00534 -0.02183 -0.03366 73 O -0.01038 0.00065 0.01301 74 Ni 0.02385 -0.01836 0.03321 75 H -0.00279 0.00193 0.00728 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.190786 0.003990 20.173197 ( 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 -0.006005 -0.005712 23.314737 ( 0.0000, 0.0000, 0.0000) 9 O 3.196126 0.005317 22.696551 ( 0.0000, 0.0000, 0.0000) 10 O 1.235987 1.563476 21.411135 ( 0.0000, 0.0000, 0.0000) 11 O 5.146795 1.566448 21.415681 ( 0.0000, 0.0000, 0.0000) 12 O -0.005587 0.007594 25.779028 ( 0.0000, 0.0000, 0.0000) 13 O 4.431000 1.539588 24.637442 ( 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 3.190484 3.108606 20.170592 ( 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 -0.003727 3.108243 23.410722 ( 0.0000, 0.0000, 0.0000) 23 O 3.195233 3.108908 22.734021 ( 0.0000, 0.0000, 0.0000) 24 O 1.235903 4.653625 21.410988 ( 0.0000, 0.0000, 0.0000) 25 O 5.147131 4.650801 21.415840 ( 0.0000, 0.0000, 0.0000) 26 O -0.018164 3.106919 25.934028 ( 0.0000, 0.0000, 0.0000) 27 O 4.431143 4.676870 24.636233 ( 0.0000, 0.0000, 0.0000) 28 O 1.954260 4.697358 24.613133 ( 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 3.190922 6.213457 20.173555 ( 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 -0.005921 6.222147 23.314699 ( 0.0000, 0.0000, 0.0000) 38 O 3.196188 6.212536 22.694671 ( 0.0000, 0.0000, 0.0000) 39 O 1.248396 7.771741 21.392608 ( 0.0000, 0.0000, 0.0000) 40 O 5.133171 7.771477 21.385966 ( 0.0000, 0.0000, 0.0000) 41 O -0.006105 6.206299 25.779440 ( 0.0000, 0.0000, 0.0000) 42 O 4.422215 7.771219 24.601730 ( 0.0000, 0.0000, 0.0000) 43 O 1.966784 7.770527 24.603007 ( 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 -0.006794 -0.003534 21.414294 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189911 1.550731 21.449211 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192421 -0.027413 24.861785 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004179 1.453373 24.629728 ( 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 -0.005482 3.108590 21.424717 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189948 4.666173 21.448647 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198730 3.107894 24.776686 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004699 4.762189 24.629511 ( 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 -0.006804 6.220563 21.414478 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191105 7.771846 21.448971 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192146 6.242959 24.861571 ( 0.0000, 0.0000, 0.0000) 70 O 3.197225 6.184718 26.553702 ( 0.0000, 0.0000, 0.0000) 71 O 3.081225 3.111522 26.490712 ( 0.0000, 0.0000, 0.0000) 72 O 3.196327 0.032140 26.553996 ( 0.0000, 0.0000, 0.0000) 73 O 1.954183 1.519342 24.613797 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.000720 7.771086 24.600501 ( 0.0000, 0.0000, 1.1000) 75 H 0.664871 3.106813 26.632009 ( 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 13:45:48 -3.14 +inf -536.669500 3 1 +0.0000 iter: 2 13:46:46 -2.22 -2.02 -558.158120 4 1 +0.0000 iter: 3 13:47:45 -2.38 -1.43 -535.213497 4 1 +0.0000 iter: 4 13:48:43 -3.29 -2.83 -535.187361 3 1 +0.0000 iter: 5 13:49:42 -4.00 -2.90 -535.155098 3 1 +0.0000 iter: 6 13:50:40 -4.44 -3.22 -535.154200 3 1 +0.0000 iter: 7 13:51:39 -4.91 -3.11 -535.148857 3 1 +0.0000 iter: 8 13:52:37 -5.04 -3.45 -535.146104 3 1 +0.0000 iter: 9 13:53:36 -5.30 -3.68 -535.145213 2 1 +0.0000 iter: 10 13:54:34 -5.51 -3.77 -535.144688 2 1 +0.0000 iter: 11 13:55:33 -6.20 -3.74 -535.145124 2 1 +0.0000 iter: 12 13:56:31 -6.13 -3.69 -535.144496 2 1 +0.0000 iter: 13 13:57:30 -5.92 -3.92 -535.144468 2 1 +0.0000 iter: 14 13:58:28 -6.14 -3.87 -535.144548 2 1 +0.0000 iter: 15 13:59:27 -6.17 -3.86 -535.145104 2 1 +0.0000 iter: 16 14:00:25 -6.32 -3.76 -535.144567 2 1 +0.0000 iter: 17 14:01:24 -6.51 -4.19 -535.144577 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-56.657006, -51.079334, -0.279664) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000037) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 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, -0.000002) 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, -0.000001) 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, 0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000003) 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, -0.000005) 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, -0.000009) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000008) 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, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000008) 62 Ru ( 0.000000, 0.000000, -0.000006) 63 Ru ( 0.000000, 0.000000, -0.000006) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 Ru ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000007) 72 O ( 0.000000, 0.000000, 0.000001) 73 O ( 0.000000, 0.000000, -0.000000) 74 Ni ( 0.000000, 0.000000, 0.000043) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.958711 Potential: -565.074204 External: +0.000000 XC: -392.999829 Entropy (-ST): -0.465468 Local: +24.203479 -------------------------- Free energy: -535.377312 Extrapolated: -535.144577 Dipole-layer corrected work functions: 5.707904, 6.556380 eV Spin contamination: 0.000092 electrons Fermi level: -6.13214 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19686 0.26163 -6.19686 0.26163 0 344 -6.16932 0.22593 -6.16933 0.22593 0 345 -6.09593 0.10882 -6.09593 0.10882 0 346 -6.05702 0.06069 -6.05702 0.06069 1 343 -6.20890 0.27425 -6.20890 0.27426 1 344 -6.18641 0.24917 -6.18641 0.24917 1 345 -6.15344 0.20164 -6.15344 0.20163 1 346 -6.11872 0.14442 -6.11872 0.14443 No gap Forces in eV/Ang: 0 O -0.00517 0.04174 -0.36938 1 O 0.00076 -0.01697 0.52242 2 O -0.47028 -0.00622 -0.69289 3 O 0.46738 -0.00481 -0.69004 4 O 0.01036 -0.03056 0.01089 5 O -0.00483 0.11452 0.31163 6 O 0.00290 0.01904 -0.04576 7 O -0.00931 0.01893 -0.06362 8 O 0.00910 -0.00238 -0.03249 9 O -0.00245 -0.00707 0.00020 10 O -0.02326 0.00138 0.00555 11 O 0.01425 -0.00656 0.00631 12 O 0.00693 -0.05145 0.01496 13 O 0.02756 0.04310 0.01513 14 O 0.00644 0.00003 -0.36326 15 O 0.00699 0.00046 0.48041 16 O -0.47025 0.00615 -0.69267 17 O 0.46737 0.00472 -0.68981 18 O 0.00667 -0.00604 0.02929 19 O -0.02672 -0.00046 0.18217 20 O 0.00221 -0.01922 -0.04531 21 O -0.00861 -0.01910 -0.06297 22 O -0.00566 0.00309 0.03548 23 O 0.00754 0.00294 -0.05830 24 O -0.01966 0.00504 0.00700 25 O -0.00439 0.00560 0.00308 26 O -0.02501 0.00938 0.00390 27 O -0.00974 -0.03165 0.02361 28 O -0.03780 -0.00967 0.00223 29 O -0.00517 -0.04171 -0.36940 30 O 0.00048 0.01693 0.52164 31 O -0.45348 0.00009 -0.70166 32 O 0.45895 0.00013 -0.70035 33 O 0.00631 0.02242 0.00480 34 O -0.00509 -0.11418 0.31760 35 O 0.00589 -0.00017 -0.02778 36 O -0.00922 -0.00019 -0.02961 37 O 0.00824 0.01936 -0.00557 38 O -0.00014 -0.01521 0.00250 39 O 0.02522 -0.00531 0.01233 40 O -0.06275 0.00482 0.00924 41 O 0.01756 0.08230 -0.00562 42 O -0.05914 -0.00790 0.01067 43 O 0.04267 0.00587 0.00279 44 O -0.00225 0.00747 1.34863 45 O 0.00774 0.00006 1.35344 46 O -0.00229 -0.00768 1.34835 47 Ru 0.00151 0.01207 1.70177 48 Ru -0.00546 -0.01675 -2.32470 49 Ru -0.00243 -0.00631 0.37329 50 Ru 0.01720 -0.00533 -0.35660 51 Ru -0.00084 0.00101 0.00082 52 Ru 0.00071 0.00143 0.00343 53 Ru 0.00122 -0.00339 0.01139 54 Ru 0.00019 0.02106 -0.01878 55 Ru -0.00224 -0.00004 1.73857 56 Ru -0.00546 0.01697 -2.32387 57 Ru -0.01588 -0.00123 0.41987 58 Ru 0.01720 0.00546 -0.35541 59 Ru 0.00049 -0.00062 -0.00162 60 Ru 0.00151 -0.00113 0.00615 61 Ru -0.00345 0.00047 0.00507 62 Ru 0.00751 -0.01873 -0.01952 63 Ru 0.00151 -0.01212 1.70181 64 Ru -0.00116 -0.00040 -2.30142 65 Ru -0.00194 0.00787 0.37385 66 Ru -0.00305 -0.00068 -0.43437 67 Ru -0.00110 0.00138 -0.00346 68 Ru 0.00416 0.00105 -0.00147 69 Ru -0.00053 0.00220 0.00936 70 O -0.01032 0.00033 -0.01834 71 O 0.00735 -0.00365 -0.01444 72 O -0.00543 -0.00231 -0.02293 73 O -0.00482 0.00137 0.00547 74 Ni 0.00795 -0.00561 0.00257 75 H -0.02134 0.00434 -0.00204 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.191356 0.003719 20.173864 ( 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 -0.005497 -0.005620 23.314433 ( 0.0000, 0.0000, 0.0000) 9 O 3.195952 0.005365 22.696188 ( 0.0000, 0.0000, 0.0000) 10 O 1.235585 1.563886 21.411559 ( 0.0000, 0.0000, 0.0000) 11 O 5.146961 1.566601 21.416113 ( 0.0000, 0.0000, 0.0000) 12 O -0.005150 0.006227 25.778964 ( 0.0000, 0.0000, 0.0000) 13 O 4.431642 1.540528 24.638347 ( 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 3.190827 3.108582 20.171384 ( 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 -0.004127 3.108168 23.411157 ( 0.0000, 0.0000, 0.0000) 23 O 3.195549 3.109064 22.732996 ( 0.0000, 0.0000, 0.0000) 24 O 1.235602 4.653181 21.411478 ( 0.0000, 0.0000, 0.0000) 25 O 5.147042 4.650546 21.416103 ( 0.0000, 0.0000, 0.0000) 26 O -0.019343 3.107038 25.933644 ( 0.0000, 0.0000, 0.0000) 27 O 4.431223 4.676070 24.637517 ( 0.0000, 0.0000, 0.0000) 28 O 1.953552 4.697085 24.613259 ( 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 3.191302 6.213707 20.174096 ( 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 -0.005403 6.222257 23.314911 ( 0.0000, 0.0000, 0.0000) 38 O 3.196177 6.212095 22.694386 ( 0.0000, 0.0000, 0.0000) 39 O 1.248934 7.771666 21.393178 ( 0.0000, 0.0000, 0.0000) 40 O 5.132049 7.771570 21.386202 ( 0.0000, 0.0000, 0.0000) 41 O -0.005063 6.208265 25.778824 ( 0.0000, 0.0000, 0.0000) 42 O 4.421888 7.771185 24.602421 ( 0.0000, 0.0000, 0.0000) 43 O 1.967087 7.770499 24.602853 ( 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 -0.006901 -0.002366 21.414716 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189886 1.551591 21.449930 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192172 -0.028633 24.861314 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004741 1.454615 24.629863 ( 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 -0.005544 3.108351 21.425172 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190090 4.665628 21.449462 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199311 3.107839 24.777915 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004556 4.760558 24.629652 ( 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 -0.006748 6.219469 21.414593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191509 7.772011 21.449280 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192401 6.244143 24.861136 ( 0.0000, 0.0000, 0.0000) 70 O 3.196822 6.185201 26.553074 ( 0.0000, 0.0000, 0.0000) 71 O 3.081510 3.111349 26.491082 ( 0.0000, 0.0000, 0.0000) 72 O 3.196038 0.031539 26.553214 ( 0.0000, 0.0000, 0.0000) 73 O 1.953850 1.519495 24.614166 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.000164 7.770811 24.600413 ( 0.0000, 0.0000, 1.1000) 75 H 0.663525 3.107005 26.631574 ( 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 14:03:55 -3.29 +inf -536.603431 3 1 -0.0000 iter: 2 14:04:54 -2.24 -2.03 -557.539311 3 1 +0.0000 iter: 3 14:05:52 -2.40 -1.43 -535.214470 4 1 -0.0000 iter: 4 14:06:51 -3.31 -2.82 -535.188467 3 1 -0.0000 iter: 5 14:07:49 -4.04 -2.90 -535.155510 3 1 -0.0000 iter: 6 14:08:48 -4.47 -3.23 -535.155134 3 1 -0.0000 iter: 7 14:09:46 -4.96 -3.09 -535.149329 3 1 -0.0000 iter: 8 14:10:45 -4.93 -3.42 -535.146064 2 1 -0.0000 iter: 9 14:11:43 -5.44 -3.69 -535.145536 2 1 -0.0000 iter: 10 14:12:42 -5.64 -3.70 -535.144880 2 1 -0.0000 iter: 11 14:13:40 -5.95 -3.88 -535.144663 2 1 -0.0000 iter: 12 14:14:39 -6.04 -3.96 -535.144470 2 1 -0.0000 iter: 13 14:15:37 -6.45 -4.02 -535.144478 2 1 -0.0000 Converged after 13 iterations. Dipole moment: (-56.701480, -50.908199, -0.280615) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000020) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000005) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000005) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000006) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000004) 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, 0.000002) 69 Ru ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000004) 72 O ( 0.000000, 0.000000, -0.000001) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, -0.000005) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +399.039984 Potential: -565.139120 External: +0.000000 XC: -393.023057 Entropy (-ST): -0.465670 Local: +24.210550 -------------------------- Free energy: -535.377313 Extrapolated: -535.144478 Dipole-layer corrected work functions: 5.707774, 6.559136 eV Spin contamination: 0.000030 electrons Fermi level: -6.13345 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19880 0.26234 -6.19880 0.26234 0 344 -6.17026 0.22538 -6.17026 0.22539 0 345 -6.09690 0.10832 -6.09690 0.10832 0 346 -6.05789 0.06025 -6.05789 0.06025 1 343 -6.21000 0.27404 -6.21000 0.27404 1 344 -6.18799 0.24951 -6.18799 0.24951 1 345 -6.15441 0.20108 -6.15441 0.20109 1 346 -6.12091 0.14587 -6.12091 0.14587 No gap Forces in eV/Ang: 0 O -0.00528 0.04133 -0.36696 1 O 0.00036 -0.01695 0.52541 2 O -0.46809 -0.00618 -0.69397 3 O 0.46517 -0.00465 -0.69121 4 O 0.00892 -0.02592 0.01379 5 O -0.00619 0.11800 0.31343 6 O 0.00081 0.01868 -0.04345 7 O -0.00685 0.01854 -0.06118 8 O 0.00906 0.01520 -0.01228 9 O -0.00102 -0.00427 0.00542 10 O -0.01632 0.00317 0.00727 11 O 0.00993 -0.00443 0.00928 12 O 0.00557 -0.04086 0.00224 13 O 0.02232 0.04163 0.01503 14 O 0.00631 0.00010 -0.36122 15 O 0.00675 0.00035 0.48549 16 O -0.46806 0.00610 -0.69374 17 O 0.46519 0.00461 -0.69098 18 O 0.00461 -0.00548 0.02870 19 O -0.02748 -0.00119 0.18889 20 O 0.00016 -0.01879 -0.04275 21 O -0.00618 -0.01854 -0.06061 22 O -0.00690 0.00104 0.03813 23 O 0.00902 0.00299 -0.05592 24 O -0.01308 0.00312 0.00874 25 O -0.00365 0.00310 0.00517 26 O -0.01803 0.01024 0.02836 27 O 0.00082 -0.03319 0.02163 28 O -0.02713 -0.02230 0.00312 29 O -0.00523 -0.04173 -0.36727 30 O 0.00035 0.01689 0.52421 31 O -0.45172 0.00009 -0.70270 32 O 0.45728 0.00013 -0.70152 33 O 0.00583 0.02145 0.00783 34 O -0.00578 -0.11818 0.31956 35 O 0.00249 -0.00011 -0.02428 36 O -0.00570 -0.00017 -0.02657 37 O 0.00999 -0.00172 0.00488 38 O 0.00117 -0.01448 0.00948 39 O 0.01787 -0.00532 0.01574 40 O -0.04358 0.00471 0.01399 41 O 0.01371 0.07216 -0.01614 42 O -0.04877 -0.01137 0.00471 43 O 0.03348 0.00672 0.00354 44 O -0.00221 0.00721 1.35261 45 O 0.00760 0.00006 1.35685 46 O -0.00223 -0.00733 1.35234 47 Ru 0.00159 0.01198 1.69212 48 Ru -0.00535 -0.01652 -2.31548 49 Ru -0.00005 -0.00940 0.38479 50 Ru 0.01658 -0.00527 -0.34815 51 Ru 0.00089 -0.03918 -0.00864 52 Ru 0.00326 -0.01598 -0.02104 53 Ru -0.00480 0.02720 0.03163 54 Ru 0.01437 -0.05094 -0.00718 55 Ru -0.00233 -0.00007 1.72927 56 Ru -0.00546 0.01687 -2.31482 57 Ru -0.01424 -0.00145 0.42730 58 Ru 0.01641 0.00472 -0.34727 59 Ru -0.00228 0.00661 -0.01871 60 Ru -0.00023 0.00917 -0.01850 61 Ru -0.01392 0.00361 0.01312 62 Ru 0.00709 0.06938 -0.01079 63 Ru 0.00159 -0.01205 1.69231 64 Ru -0.00139 -0.00048 -2.29205 65 Ru -0.00068 0.01046 0.38556 66 Ru -0.00351 0.00031 -0.42674 67 Ru -0.00179 0.04040 -0.00380 68 Ru -0.00612 -0.00283 -0.01666 69 Ru -0.01629 -0.02950 0.03160 70 O -0.01308 0.00142 -0.00693 71 O 0.01029 -0.00463 0.00614 72 O -0.00605 -0.00306 -0.00874 73 O -0.00513 0.00932 0.00362 74 Ni 0.00572 -0.00129 0.00143 75 H -0.01873 0.00396 0.00644 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.191831 0.003542 20.174515 ( 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 -0.005024 -0.005256 23.314456 ( 0.0000, 0.0000, 0.0000) 9 O 3.195825 0.005367 22.695938 ( 0.0000, 0.0000, 0.0000) 10 O 1.235359 1.564253 21.411928 ( 0.0000, 0.0000, 0.0000) 11 O 5.147008 1.566765 21.416501 ( 0.0000, 0.0000, 0.0000) 12 O -0.004805 0.005160 25.778818 ( 0.0000, 0.0000, 0.0000) 13 O 4.432065 1.541281 24.639140 ( 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 3.191097 3.108584 20.172102 ( 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 -0.004485 3.108031 23.411732 ( 0.0000, 0.0000, 0.0000) 23 O 3.195883 3.109212 22.732288 ( 0.0000, 0.0000, 0.0000) 24 O 1.235495 4.652772 21.411901 ( 0.0000, 0.0000, 0.0000) 25 O 5.146939 4.650281 21.416317 ( 0.0000, 0.0000, 0.0000) 26 O -0.020468 3.107123 25.933750 ( 0.0000, 0.0000, 0.0000) 27 O 4.431451 4.675345 24.638604 ( 0.0000, 0.0000, 0.0000) 28 O 1.953113 4.696634 24.613415 ( 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 3.191632 6.213939 20.174634 ( 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 -0.004890 6.221970 23.315291 ( 0.0000, 0.0000, 0.0000) 38 O 3.196193 6.211836 22.694232 ( 0.0000, 0.0000, 0.0000) 39 O 1.249313 7.771602 21.393780 ( 0.0000, 0.0000, 0.0000) 40 O 5.131377 7.771642 21.386525 ( 0.0000, 0.0000, 0.0000) 41 O -0.004212 6.209809 25.778207 ( 0.0000, 0.0000, 0.0000) 42 O 4.421701 7.771111 24.602957 ( 0.0000, 0.0000, 0.0000) 43 O 1.967297 7.770444 24.602792 ( 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 -0.006997 -0.001599 21.415066 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189934 1.552307 21.450286 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191830 -0.029690 24.861361 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005127 1.455091 24.630102 ( 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 -0.005632 3.108156 21.425317 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190232 4.665114 21.449938 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199787 3.107839 24.779454 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004373 4.759952 24.629884 ( 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 -0.006683 6.218791 21.414704 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191818 7.772146 21.449388 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192399 6.245145 24.861210 ( 0.0000, 0.0000, 0.0000) 70 O 3.196409 6.185694 26.552689 ( 0.0000, 0.0000, 0.0000) 71 O 3.081887 3.111174 26.491531 ( 0.0000, 0.0000, 0.0000) 72 O 3.195759 0.030964 26.552710 ( 0.0000, 0.0000, 0.0000) 73 O 1.953486 1.519793 24.614506 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.000331 7.770594 24.600450 ( 0.0000, 0.0000, 1.1000) 75 H 0.662293 3.107171 26.631330 ( 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 14:18:08 -3.70 +inf -535.540306 3 1 -0.0000 iter: 2 14:19:07 -2.67 -2.27 -541.606039 3 1 +0.0000 iter: 3 14:20:05 -2.85 -1.72 -535.181615 4 1 -0.0000 iter: 4 14:21:03 -3.56 -2.89 -535.156470 3 1 -0.0000 iter: 5 14:22:02 -3.91 -3.21 -535.148784 3 1 +0.0000 iter: 6 14:23:01 -4.90 -3.38 -535.150052 3 1 +0.0000 iter: 7 14:23:59 -4.81 -3.25 -535.145782 2 1 +0.0000 iter: 8 14:24:58 -5.52 -3.56 -535.144538 2 1 -0.0000 iter: 9 14:25:56 -5.81 -3.87 -535.144055 2 1 -0.0000 iter: 10 14:26:55 -6.30 -4.18 -535.144067 2 1 -0.0000 Converged after 10 iterations. Dipole moment: (-56.740829, -50.772533, -0.280307) |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, -0.000000) 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, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 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, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000008) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000007) 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, -0.000002) 70 O ( 0.000000, 0.000000, -0.000001) 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, -0.000004) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.860347 Potential: -564.956719 External: +0.000000 XC: -393.026983 Entropy (-ST): -0.465473 Local: +24.212024 -------------------------- Free energy: -535.376804 Extrapolated: -535.144067 Dipole-layer corrected work functions: 5.706228, 6.556656 eV Spin contamination: 0.000024 electrons Fermi level: -6.13144 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19725 0.26284 -6.19725 0.26284 0 344 -6.16833 0.22550 -6.16833 0.22550 0 345 -6.09473 0.10810 -6.09473 0.10810 0 346 -6.05574 0.06011 -6.05574 0.06011 1 343 -6.20800 0.27406 -6.20800 0.27406 1 344 -6.18645 0.25010 -6.18646 0.25010 1 345 -6.15206 0.20055 -6.15206 0.20055 1 346 -6.11883 0.14576 -6.11883 0.14576 No gap Forces in eV/Ang: 0 O -0.00500 0.04089 -0.37177 1 O 0.00001 -0.01745 0.51996 2 O -0.46979 -0.00605 -0.69442 3 O 0.46675 -0.00460 -0.69181 4 O 0.00127 -0.01014 0.00701 5 O -0.00639 0.11772 0.31795 6 O 0.00322 0.01843 -0.04568 7 O -0.00917 0.01809 -0.06195 8 O 0.00223 0.03039 0.01736 9 O 0.00188 -0.00068 0.01597 10 O 0.00066 0.00221 -0.00022 11 O -0.00177 0.00006 0.00488 12 O -0.00013 -0.00254 -0.00414 13 O -0.00550 0.01156 0.01181 14 O 0.00626 0.00010 -0.36734 15 O 0.00646 0.00028 0.48068 16 O -0.46977 0.00595 -0.69420 17 O 0.46682 0.00457 -0.69162 18 O -0.00124 -0.00265 0.01193 19 O -0.02639 -0.00153 0.19316 20 O 0.00255 -0.01853 -0.04492 21 O -0.00851 -0.01818 -0.06154 22 O -0.00428 -0.00347 0.02144 23 O 0.00930 0.00247 -0.02096 24 O 0.00211 0.00142 0.00091 25 O -0.00292 -0.00180 0.00233 26 O -0.02623 0.00476 0.05533 27 O 0.00404 -0.01274 0.01488 28 O 0.00583 -0.02188 0.00478 29 O -0.00496 -0.04147 -0.37184 30 O 0.00016 0.01735 0.51871 31 O -0.45355 0.00010 -0.70305 32 O 0.45926 0.00013 -0.70190 33 O 0.00109 0.01323 0.00253 34 O -0.00597 -0.11809 0.32151 35 O 0.00542 -0.00022 -0.02906 36 O -0.00844 -0.00010 -0.03004 37 O 0.00386 -0.03012 0.01460 38 O 0.00358 -0.00551 0.02129 39 O -0.00822 -0.00425 0.01216 40 O 0.01116 0.00204 0.01558 41 O 0.00103 0.01837 -0.00977 42 O -0.03452 -0.01006 -0.02252 43 O 0.02974 0.00500 -0.01746 44 O -0.00226 0.00712 1.36956 45 O 0.00784 0.00004 1.37399 46 O -0.00221 -0.00720 1.36930 47 Ru 0.00147 0.01216 1.69678 48 Ru -0.00518 -0.01583 -2.31236 49 Ru 0.00031 -0.00895 0.38311 50 Ru 0.01712 -0.00821 -0.35914 51 Ru 0.00396 -0.07030 -0.01461 52 Ru 0.00155 -0.03327 -0.01947 53 Ru 0.00255 0.07303 -0.00465 54 Ru 0.01995 -0.07886 -0.00953 55 Ru -0.00223 -0.00007 1.73353 56 Ru -0.00533 0.01625 -2.31175 57 Ru -0.01419 -0.00138 0.42581 58 Ru 0.01671 0.00770 -0.35824 59 Ru -0.00296 0.01382 -0.01031 60 Ru -0.00423 0.02337 -0.02125 61 Ru -0.02868 0.00375 -0.05078 62 Ru -0.00517 0.09866 -0.01389 63 Ru 0.00147 -0.01221 1.69701 64 Ru -0.00139 -0.00050 -2.28838 65 Ru -0.00064 0.01002 0.38356 66 Ru -0.00361 0.00071 -0.43600 67 Ru -0.00386 0.06576 0.00040 68 Ru -0.01659 -0.00779 -0.00996 69 Ru -0.01314 -0.07366 -0.00025 70 O -0.00804 -0.00475 0.00530 71 O 0.00931 -0.00506 0.03154 72 O -0.00121 0.00430 0.00817 73 O 0.00286 0.00803 0.00159 74 Ni -0.00313 0.00532 -0.01295 75 H -0.01251 0.00258 0.01870 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.191718 0.003627 20.174452 ( 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 -0.005097 -0.005067 23.314705 ( 0.0000, 0.0000, 0.0000) 9 O 3.195873 0.005340 22.696070 ( 0.0000, 0.0000, 0.0000) 10 O 1.235502 1.564196 21.411839 ( 0.0000, 0.0000, 0.0000) 11 O 5.146907 1.566769 21.416437 ( 0.0000, 0.0000, 0.0000) 12 O -0.004891 0.005455 25.778777 ( 0.0000, 0.0000, 0.0000) 13 O 4.431857 1.541095 24.639005 ( 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 3.191013 3.108602 20.172003 ( 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 -0.004454 3.107973 23.411776 ( 0.0000, 0.0000, 0.0000) 23 O 3.195878 3.109205 22.732565 ( 0.0000, 0.0000, 0.0000) 24 O 1.235647 4.652827 21.411801 ( 0.0000, 0.0000, 0.0000) 25 O 5.146936 4.650277 21.416266 ( 0.0000, 0.0000, 0.0000) 26 O -0.020519 3.107072 25.934102 ( 0.0000, 0.0000, 0.0000) 27 O 4.431565 4.675425 24.638401 ( 0.0000, 0.0000, 0.0000) 28 O 1.953349 4.696515 24.613398 ( 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 3.191563 6.213921 20.174574 ( 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 -0.004950 6.221649 23.315385 ( 0.0000, 0.0000, 0.0000) 38 O 3.196225 6.211980 22.694381 ( 0.0000, 0.0000, 0.0000) 39 O 1.249106 7.771601 21.393743 ( 0.0000, 0.0000, 0.0000) 40 O 5.131854 7.771617 21.386568 ( 0.0000, 0.0000, 0.0000) 41 O -0.004406 6.209376 25.778270 ( 0.0000, 0.0000, 0.0000) 42 O 4.421810 7.771084 24.602672 ( 0.0000, 0.0000, 0.0000) 43 O 1.967247 7.770432 24.602704 ( 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 -0.006966 -0.001984 21.415007 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189956 1.552107 21.450118 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191878 -0.029262 24.861379 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004998 1.454669 24.630062 ( 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 -0.005632 3.108226 21.425240 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190199 4.665230 21.449750 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199600 3.107867 24.779119 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004443 4.760505 24.629837 ( 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 -0.006699 6.219141 21.414739 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191702 7.772096 21.449305 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192317 6.244726 24.861242 ( 0.0000, 0.0000, 0.0000) 70 O 3.196441 6.185624 26.552848 ( 0.0000, 0.0000, 0.0000) 71 O 3.081918 3.111168 26.491628 ( 0.0000, 0.0000, 0.0000) 72 O 3.195804 0.031066 26.552909 ( 0.0000, 0.0000, 0.0000) 73 O 1.953461 1.519880 24.614429 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.000223 7.770664 24.600425 ( 0.0000, 0.0000, 1.1000) 75 H 0.662418 3.107150 26.631545 ( 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 14:29:26 -3.56 +inf -536.512394 3 1 -0.0000 iter: 2 14:30:24 -2.10 -1.99 -558.145317 4 1 -0.0000 iter: 3 14:31:23 -2.36 -1.46 -535.338628 4 1 -0.0000 iter: 4 14:32:21 -3.08 -2.48 -535.213926 3 1 -0.0000 iter: 5 14:33:20 -3.27 -2.74 -535.159634 3 1 -0.0000 iter: 6 14:34:18 -4.37 -3.04 -535.152529 3 1 -0.0000 iter: 7 14:35:17 -4.46 -3.20 -535.147402 3 1 -0.0000 iter: 8 14:36:15 -5.20 -3.49 -535.145237 2 1 -0.0000 iter: 9 14:37:14 -5.53 -3.86 -535.144818 2 1 -0.0000 iter: 10 14:38:13 -5.97 -4.02 -535.144634 2 1 -0.0000 iter: 11 14:39:11 -6.28 -4.09 -535.144447 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-56.716854, -50.824633, -0.279167) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000019) 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, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000003) 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, -0.000002) 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, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000007) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000007) 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, -0.000005) 72 O ( 0.000000, 0.000000, -0.000001) 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: +399.342321 Potential: -565.404975 External: +0.000000 XC: -393.053192 Entropy (-ST): -0.465409 Local: +24.204103 -------------------------- Free energy: -535.377152 Extrapolated: -535.144447 Dipole-layer corrected work functions: 5.709222, 6.556191 eV Spin contamination: 0.000025 electrons Fermi level: -6.13271 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19797 0.26224 -6.19797 0.26224 0 344 -6.16942 0.22524 -6.16942 0.22524 0 345 -6.09606 0.10818 -6.09606 0.10818 0 346 -6.05697 0.06008 -6.05697 0.06008 1 343 -6.20933 0.27412 -6.20933 0.27412 1 344 -6.18729 0.24957 -6.18730 0.24957 1 345 -6.15382 0.20134 -6.15382 0.20134 1 346 -6.12032 0.14612 -6.12032 0.14612 No gap Forces in eV/Ang: 0 O -0.00568 0.04098 -0.38372 1 O -0.00007 -0.01736 0.52110 2 O -0.47380 -0.00605 -0.69407 3 O 0.47089 -0.00449 -0.69143 4 O -0.00943 0.02143 -0.01725 5 O -0.00687 0.11673 0.32812 6 O 0.00149 0.01844 -0.04554 7 O -0.00702 0.01821 -0.06269 8 O -0.00571 0.02211 0.03965 9 O 0.00513 0.00851 0.02300 10 O 0.02911 -0.00477 -0.01114 11 O -0.01838 0.00382 -0.00779 12 O -0.00654 0.04668 -0.00487 13 O -0.05569 -0.05778 -0.01119 14 O 0.00698 -0.00008 -0.37754 15 O 0.00646 0.00034 0.48111 16 O -0.47380 0.00594 -0.69385 17 O 0.47093 0.00445 -0.69126 18 O -0.00767 0.00369 -0.03911 19 O -0.02652 -0.00103 0.19487 20 O 0.00086 -0.01853 -0.04498 21 O -0.00655 -0.01828 -0.06238 22 O 0.00360 -0.00205 -0.02322 23 O 0.00051 -0.00276 0.06860 24 O 0.02277 0.00049 -0.01133 25 O -0.00048 -0.00427 -0.00599 26 O -0.02244 -0.00452 0.02982 27 O -0.01268 0.04739 -0.01578 28 O 0.05977 0.00782 -0.00228 29 O -0.00568 -0.04114 -0.38368 30 O 0.00006 0.01726 0.52051 31 O -0.45734 0.00009 -0.70279 32 O 0.46305 0.00011 -0.70163 33 O -0.00558 -0.01236 -0.01311 34 O -0.00639 -0.11686 0.32298 35 O 0.00274 -0.00020 -0.02839 36 O -0.00561 -0.00012 -0.03029 37 O -0.00443 -0.03715 0.00729 38 O 0.00442 0.00973 0.02382 39 O -0.03673 0.00338 -0.00112 40 O 0.07593 -0.00312 0.00621 41 O -0.01408 -0.06547 0.01561 42 O 0.02221 0.00024 -0.04266 43 O -0.00215 -0.00122 -0.02815 44 O -0.00217 0.00738 1.35734 45 O 0.00760 0.00003 1.35962 46 O -0.00204 -0.00749 1.35716 47 Ru 0.00160 0.01204 1.67686 48 Ru -0.00539 -0.01669 -2.31904 49 Ru -0.00038 -0.00750 0.38658 50 Ru 0.01655 -0.00897 -0.35372 51 Ru 0.00310 -0.05443 -0.01453 52 Ru -0.00024 -0.02600 -0.01544 53 Ru 0.00013 0.06209 -0.03647 54 Ru 0.01553 -0.06523 0.00322 55 Ru -0.00235 -0.00004 1.71464 56 Ru -0.00543 0.01719 -2.31832 57 Ru -0.01464 -0.00115 0.42955 58 Ru 0.01650 0.00935 -0.35414 59 Ru -0.00493 0.00980 -0.00840 60 Ru -0.00456 0.02230 -0.01909 61 Ru -0.02431 0.00076 -0.04900 62 Ru -0.00385 0.07418 0.00050 63 Ru 0.00160 -0.01210 1.67713 64 Ru -0.00130 -0.00058 -2.29432 65 Ru -0.00073 0.00884 0.38606 66 Ru -0.00354 0.00018 -0.43734 67 Ru -0.00179 0.04747 0.00091 68 Ru -0.01401 -0.00657 -0.00413 69 Ru -0.00668 -0.06243 -0.02968 70 O 0.00070 -0.00613 0.03490 71 O 0.00226 -0.00132 0.05805 72 O 0.00217 0.00727 0.04121 73 O 0.02980 -0.00863 -0.00864 74 Ni -0.00696 0.00922 -0.02445 75 H -0.00416 0.00016 0.02011 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.191693 0.004169 20.175383 ( 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 -0.004780 -0.002328 23.317368 ( 0.0000, 0.0000, 0.0000) 9 O 3.196036 0.005135 22.696717 ( 0.0000, 0.0000, 0.0000) 10 O 1.236422 1.564570 21.411795 ( 0.0000, 0.0000, 0.0000) 11 O 5.145998 1.567262 21.416724 ( 0.0000, 0.0000, 0.0000) 12 O -0.004948 0.006175 25.777949 ( 0.0000, 0.0000, 0.0000) 13 O 4.430782 1.540938 24.639661 ( 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 3.190810 3.108797 20.172717 ( 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 -0.004972 3.107050 23.413260 ( 0.0000, 0.0000, 0.0000) 23 O 3.196610 3.109500 22.733584 ( 0.0000, 0.0000, 0.0000) 24 O 1.236921 4.652321 21.411778 ( 0.0000, 0.0000, 0.0000) 25 O 5.146690 4.649540 21.416285 ( 0.0000, 0.0000, 0.0000) 26 O -0.023616 3.106731 25.937931 ( 0.0000, 0.0000, 0.0000) 27 O 4.433296 4.674557 24.639088 ( 0.0000, 0.0000, 0.0000) 28 O 1.954725 4.694346 24.613670 ( 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 3.191642 6.214219 20.175264 ( 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 -0.004425 6.217732 23.317287 ( 0.0000, 0.0000, 0.0000) 38 O 3.196565 6.212784 22.695434 ( 0.0000, 0.0000, 0.0000) 39 O 1.247783 7.771440 21.394726 ( 0.0000, 0.0000, 0.0000) 40 O 5.135263 7.771525 21.387691 ( 0.0000, 0.0000, 0.0000) 41 O -0.004369 6.208328 25.777420 ( 0.0000, 0.0000, 0.0000) 42 O 4.422453 7.770698 24.601025 ( 0.0000, 0.0000, 0.0000) 43 O 1.967244 7.770178 24.601442 ( 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 -0.006848 -0.004018 21.415245 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190215 1.551730 21.449647 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191740 -0.027163 24.860919 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004726 1.451853 24.630157 ( 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 -0.005808 3.108515 21.425224 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190168 4.665277 21.449292 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198846 3.108107 24.778303 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004944 4.764129 24.629861 ( 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 -0.006730 6.220964 21.415406 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191216 7.771883 21.449046 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191744 6.242622 24.861031 ( 0.0000, 0.0000, 0.0000) 70 O 3.195900 6.186013 26.553405 ( 0.0000, 0.0000, 0.0000) 71 O 3.083022 3.110708 26.493681 ( 0.0000, 0.0000, 0.0000) 72 O 3.195671 0.030790 26.553613 ( 0.0000, 0.0000, 0.0000) 73 O 1.952340 1.521379 24.614553 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.000233 7.770877 24.600123 ( 0.0000, 0.0000, 1.1000) 75 H 0.660916 3.107306 26.633074 ( 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 14:41:43 -3.24 +inf -535.382261 3 1 -0.0000 iter: 2 14:42:43 -2.83 -2.38 -539.224727 4 1 -0.0000 iter: 3 14:43:42 -3.01 -1.83 -535.171098 4 1 -0.0000 iter: 4 14:44:42 -3.70 -2.88 -535.150308 3 1 -0.0000 iter: 5 14:45:41 -4.07 -3.18 -535.143871 3 1 -0.0000 iter: 6 14:46:40 -4.90 -3.65 -535.143739 2 1 -0.0000 iter: 7 14:47:40 -4.99 -3.59 -535.143459 2 1 -0.0000 iter: 8 14:48:39 -5.64 -3.60 -535.142901 2 1 -0.0000 iter: 9 14:49:38 -5.99 -3.80 -535.142845 2 1 -0.0000 iter: 10 14:50:37 -6.13 -3.88 -535.142854 2 1 -0.0000 iter: 11 14:51:37 -6.15 -3.91 -535.142923 2 1 -0.0000 iter: 12 14:52:36 -6.49 -4.00 -535.142914 2 1 -0.0000 iter: 13 14:53:35 -6.36 -3.93 -535.143047 2 1 -0.0000 iter: 14 14:54:34 -6.15 -4.11 -535.143059 2 1 -0.0000 Converged after 14 iterations. Dipole moment: (-56.539077, -51.134518, -0.282581) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000018) 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, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 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, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000006) 62 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000000) 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, -0.000004) 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: +398.611192 Potential: -564.740918 External: +0.000000 XC: -392.987631 Entropy (-ST): -0.466541 Local: +24.207568 -------------------------- Free energy: -535.376329 Extrapolated: -535.143059 Dipole-layer corrected work functions: 5.707430, 6.564756 eV Spin contamination: 0.000013 electrons Fermi level: -6.13609 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.20130 0.26217 -6.20130 0.26217 0 344 -6.17296 0.22548 -6.17296 0.22548 0 345 -6.09891 0.10740 -6.09891 0.10740 0 346 -6.06165 0.06137 -6.06165 0.06137 1 343 -6.21205 0.27347 -6.21205 0.27347 1 344 -6.19072 0.24962 -6.19072 0.24962 1 345 -6.15738 0.20162 -6.15738 0.20162 1 346 -6.12317 0.14524 -6.12317 0.14525 No gap Forces in eV/Ang: 0 O -0.00539 0.04183 -0.37120 1 O -0.00004 -0.01719 0.52322 2 O -0.46852 -0.00636 -0.69452 3 O 0.46572 -0.00499 -0.69165 4 O -0.00064 -0.00096 -0.00789 5 O -0.00581 0.11369 0.33237 6 O 0.00376 0.01923 -0.04434 7 O -0.00970 0.01883 -0.06168 8 O 0.00882 -0.02432 -0.03244 9 O 0.00095 0.00627 0.02007 10 O 0.00523 -0.00228 -0.00261 11 O 0.00363 -0.00261 -0.00526 12 O -0.00425 -0.01198 0.04120 13 O -0.02392 -0.03825 0.00710 14 O 0.00629 -0.00016 -0.36319 15 O 0.00671 0.00043 0.48237 16 O -0.46853 0.00624 -0.69440 17 O 0.46561 0.00489 -0.69158 18 O -0.00360 -0.00034 -0.02160 19 O -0.02701 -0.00131 0.18872 20 O 0.00302 -0.01889 -0.04345 21 O -0.00891 -0.01863 -0.06093 22 O 0.00307 -0.00370 0.00194 23 O 0.00943 -0.00187 0.03119 24 O 0.00210 0.00027 -0.00021 25 O 0.00264 0.00637 -0.00374 26 O -0.05455 0.00038 -0.00338 27 O -0.03136 0.03436 0.01330 28 O 0.01948 -0.00688 0.01716 29 O -0.00532 -0.04154 -0.37139 30 O -0.00018 0.01771 0.52247 31 O -0.45172 0.00003 -0.70373 32 O 0.45732 0.00000 -0.70249 33 O 0.00079 0.00371 -0.00680 34 O -0.00577 -0.11402 0.33209 35 O 0.00448 0.00034 -0.02436 36 O -0.00721 0.00051 -0.02687 37 O 0.01268 0.02013 -0.04260 38 O 0.00312 -0.00554 0.02158 39 O -0.00650 0.00107 0.02604 40 O 0.00359 -0.00203 0.02154 41 O 0.00293 0.01563 0.05154 42 O -0.01271 0.00162 -0.00691 43 O 0.00471 -0.00674 -0.00165 44 O -0.00244 0.00741 1.34395 45 O 0.00750 -0.00040 1.34887 46 O -0.00235 -0.00763 1.34365 47 Ru 0.00155 0.01176 1.70075 48 Ru -0.00501 -0.01718 -2.31970 49 Ru 0.00031 -0.00640 0.37977 50 Ru 0.01688 -0.00927 -0.34910 51 Ru 0.00707 0.07933 0.01027 52 Ru -0.00372 -0.00385 0.01580 53 Ru 0.00360 -0.04314 0.01932 54 Ru -0.01824 0.14427 0.03429 55 Ru -0.00223 0.00007 1.73747 56 Ru -0.00481 0.01782 -2.31908 57 Ru -0.01476 -0.00060 0.42177 58 Ru 0.01686 0.01068 -0.34923 59 Ru 0.01015 -0.00950 0.01311 60 Ru 0.00520 0.02264 0.01329 61 Ru -0.00161 -0.01319 0.06371 62 Ru 0.02123 -0.18280 0.03249 63 Ru 0.00156 -0.01169 1.70081 64 Ru -0.00093 -0.00080 -2.29502 65 Ru 0.00087 0.00881 0.37900 66 Ru -0.00465 -0.00078 -0.44180 67 Ru 0.01227 -0.08113 -0.00239 68 Ru 0.02171 0.00279 0.02068 69 Ru 0.02960 0.03637 0.00852 70 O -0.00637 0.00386 -0.00670 71 O 0.01590 -0.00743 -0.02455 72 O -0.00525 -0.00616 -0.01598 73 O 0.02447 0.00744 0.01867 74 Ni -0.00149 -0.00041 0.00191 75 H -0.00072 -0.00055 0.03871 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.191766 0.003960 20.175171 ( 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 -0.004729 -0.003146 23.316413 ( 0.0000, 0.0000, 0.0000) 9 O 3.195988 0.005314 22.696714 ( 0.0000, 0.0000, 0.0000) 10 O 1.236151 1.564520 21.411871 ( 0.0000, 0.0000, 0.0000) 11 O 5.146311 1.567126 21.416711 ( 0.0000, 0.0000, 0.0000) 12 O -0.004886 0.005634 25.778364 ( 0.0000, 0.0000, 0.0000) 13 O 4.431031 1.540924 24.639620 ( 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 3.190864 3.108721 20.172477 ( 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 -0.004917 3.107262 23.412948 ( 0.0000, 0.0000, 0.0000) 23 O 3.196517 3.109426 22.733237 ( 0.0000, 0.0000, 0.0000) 24 O 1.236527 4.652406 21.411882 ( 0.0000, 0.0000, 0.0000) 25 O 5.146788 4.649754 21.416332 ( 0.0000, 0.0000, 0.0000) 26 O -0.023369 3.106874 25.936859 ( 0.0000, 0.0000, 0.0000) 27 O 4.432691 4.674851 24.639152 ( 0.0000, 0.0000, 0.0000) 28 O 1.954378 4.694695 24.613677 ( 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 3.191674 6.214227 20.175094 ( 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 -0.004396 6.218872 23.316465 ( 0.0000, 0.0000, 0.0000) 38 O 3.196514 6.212366 22.695367 ( 0.0000, 0.0000, 0.0000) 39 O 1.248122 7.771464 21.394739 ( 0.0000, 0.0000, 0.0000) 40 O 5.134267 7.771556 21.387613 ( 0.0000, 0.0000, 0.0000) 41 O -0.004204 6.209144 25.777855 ( 0.0000, 0.0000, 0.0000) 42 O 4.422231 7.770758 24.601386 ( 0.0000, 0.0000, 0.0000) 43 O 1.967210 7.770234 24.601657 ( 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 -0.006798 -0.003191 21.415194 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190104 1.551629 21.449770 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191796 -0.027624 24.861070 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004852 1.453234 24.630496 ( 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 -0.005702 3.108449 21.425307 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190188 4.665595 21.449373 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198903 3.107944 24.778994 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004674 4.762278 24.630166 ( 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 -0.006642 6.220137 21.415234 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191431 7.771918 21.449137 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192092 6.243024 24.861072 ( 0.0000, 0.0000, 0.0000) 70 O 3.195905 6.185959 26.553197 ( 0.0000, 0.0000, 0.0000) 71 O 3.082871 3.110729 26.493258 ( 0.0000, 0.0000, 0.0000) 72 O 3.195622 0.030772 26.553292 ( 0.0000, 0.0000, 0.0000) 73 O 1.952769 1.521126 24.614614 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.000254 7.770833 24.600075 ( 0.0000, 0.0000, 1.1000) 75 H 0.661156 3.107297 26.633052 ( 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 14:57:06 -3.96 +inf -535.173500 3 1 -0.0000 iter: 2 14:58:05 -3.73 -2.83 -535.745621 2 1 -0.0000 iter: 3 14:59:03 -3.92 -2.17 -535.147127 3 1 -0.0000 iter: 4 15:00:02 -4.64 -3.46 -535.145183 3 1 -0.0000 iter: 5 15:01:01 -5.23 -3.73 -535.144769 2 1 -0.0000 iter: 6 15:01:59 -5.53 -3.87 -535.144308 2 1 -0.0000 iter: 7 15:02:59 -6.01 -4.00 -535.144450 2 1 -0.0000 iter: 8 15:03:57 -6.16 -3.89 -535.144192 2 1 -0.0000 iter: 9 15:04:56 -6.19 -3.96 -535.144151 2 1 -0.0000 iter: 10 15:05:55 -6.34 -4.16 -535.144152 2 1 -0.0000 Converged after 10 iterations. Dipole moment: (-56.589513, -51.043959, -0.281648) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000017) 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, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 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, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000007) 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, -0.000001) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 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, -0.000003) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +398.630162 Potential: -564.766447 External: +0.000000 XC: -392.978236 Entropy (-ST): -0.466241 Local: +24.203489 -------------------------- Free energy: -535.377273 Extrapolated: -535.144152 Dipole-layer corrected work functions: 5.706508, 6.561002 eV Spin contamination: 0.000015 electrons Fermi level: -6.13375 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19924 0.26249 -6.19924 0.26249 0 344 -6.17034 0.22506 -6.17034 0.22506 0 345 -6.09662 0.10748 -6.09663 0.10748 0 346 -6.05895 0.06100 -6.05895 0.06100 1 343 -6.21000 0.27376 -6.21000 0.27376 1 344 -6.18860 0.24989 -6.18860 0.24989 1 345 -6.15474 0.20114 -6.15474 0.20114 1 346 -6.12119 0.14584 -6.12119 0.14584 No gap Forces in eV/Ang: 0 O -0.00537 0.04206 -0.36858 1 O 0.00013 -0.01638 0.52334 2 O -0.46851 -0.00626 -0.69107 3 O 0.46572 -0.00489 -0.68823 4 O -0.00300 -0.01986 -0.03198 5 O -0.00597 0.11322 0.32598 6 O 0.00399 0.01901 -0.04254 7 O -0.00997 0.01860 -0.05991 8 O 0.00305 -0.10557 -0.10835 9 O -0.00099 0.01505 0.00030 10 O -0.02560 -0.02590 0.00033 11 O 0.03909 -0.02956 -0.00573 12 O -0.00399 -0.04206 0.06048 13 O 0.01964 -0.01490 -0.00542 14 O 0.00678 -0.00013 -0.36232 15 O 0.00659 0.00033 0.48201 16 O -0.46851 0.00616 -0.69094 17 O 0.46566 0.00483 -0.68811 18 O -0.00118 -0.01003 -0.04564 19 O -0.02722 -0.00135 0.19105 20 O 0.00352 -0.01866 -0.04194 21 O -0.00942 -0.01838 -0.05920 22 O 0.00572 0.02787 0.00141 23 O -0.00555 -0.01437 -0.01479 24 O -0.04206 0.03352 0.00176 25 O 0.01390 0.04025 0.00073 26 O -0.01274 0.01890 -0.11807 27 O -0.07569 0.05270 -0.00079 28 O -0.04523 0.03548 0.00451 29 O -0.00543 -0.04201 -0.36868 30 O 0.00007 0.01689 0.52343 31 O -0.45177 0.00004 -0.69996 32 O 0.45734 0.00001 -0.69879 33 O -0.00427 -0.00625 -0.02552 34 O -0.00556 -0.11385 0.32997 35 O 0.00702 0.00025 -0.02386 36 O -0.00977 0.00037 -0.02557 37 O 0.00220 0.14350 -0.10359 38 O -0.00464 -0.03651 -0.00354 39 O 0.03115 0.00187 0.00337 40 O -0.10509 0.00222 0.00096 41 O -0.00479 0.06892 0.07376 42 O -0.04841 0.00014 0.01199 43 O 0.01909 0.01224 0.01397 44 O -0.00234 0.00741 1.35121 45 O 0.00723 -0.00029 1.35598 46 O -0.00228 -0.00772 1.35080 47 Ru 0.00155 0.01212 1.70163 48 Ru -0.00506 -0.01679 -2.31213 49 Ru 0.00014 -0.00736 0.38756 50 Ru 0.01663 -0.00556 -0.35131 51 Ru 0.00556 0.02046 0.01962 52 Ru 0.00078 -0.00174 0.01658 53 Ru -0.00050 -0.00466 0.02056 54 Ru -0.01211 0.06048 0.02351 55 Ru -0.00232 0.00001 1.73862 56 Ru -0.00509 0.01732 -2.31165 57 Ru -0.01437 -0.00111 0.43101 58 Ru 0.01650 0.00605 -0.35097 59 Ru 0.00251 -0.00192 0.01609 60 Ru 0.00723 0.01049 0.01715 61 Ru -0.00033 -0.00801 0.04875 62 Ru 0.01997 -0.07674 0.01854 63 Ru 0.00155 -0.01210 1.70175 64 Ru -0.00119 -0.00062 -2.28825 65 Ru -0.00013 0.00923 0.38570 66 Ru -0.00416 -0.00029 -0.42861 67 Ru 0.00565 -0.02104 0.01370 68 Ru 0.01329 0.00245 0.01120 69 Ru 0.01081 -0.00666 0.01579 70 O -0.00289 -0.01132 -0.01951 71 O 0.00550 0.00056 -0.04989 72 O -0.00297 0.00729 -0.02831 73 O 0.05157 -0.02176 0.00404 74 Ni 0.00169 -0.00147 -0.00412 75 H -0.00213 0.00058 0.00933 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.192097 0.002785 20.174383 ( 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 -0.003984 -0.005681 23.312079 ( 0.0000, 0.0000, 0.0000) 9 O 3.195946 0.006605 22.698324 ( 0.0000, 0.0000, 0.0000) 10 O 1.235399 1.564628 21.412184 ( 0.0000, 0.0000, 0.0000) 11 O 5.147530 1.566717 21.416747 ( 0.0000, 0.0000, 0.0000) 12 O -0.004583 0.002118 25.780902 ( 0.0000, 0.0000, 0.0000) 13 O 4.430996 1.540030 24.639487 ( 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 3.190796 3.108322 20.171200 ( 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 -0.005037 3.107612 23.412149 ( 0.0000, 0.0000, 0.0000) 23 O 3.196687 3.109234 22.731899 ( 0.0000, 0.0000, 0.0000) 24 O 1.235220 4.652446 21.412487 ( 0.0000, 0.0000, 0.0000) 25 O 5.147229 4.650502 21.416591 ( 0.0000, 0.0000, 0.0000) 26 O -0.025713 3.107554 25.933992 ( 0.0000, 0.0000, 0.0000) 27 O 4.429916 4.676343 24.639927 ( 0.0000, 0.0000, 0.0000) 28 O 1.954091 4.694203 24.613945 ( 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 3.191917 6.215043 20.174282 ( 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 -0.003526 6.222238 23.311952 ( 0.0000, 0.0000, 0.0000) 38 O 3.196691 6.209960 22.696997 ( 0.0000, 0.0000, 0.0000) 39 O 1.248687 7.771430 21.396242 ( 0.0000, 0.0000, 0.0000) 40 O 5.131513 7.771675 21.388757 ( 0.0000, 0.0000, 0.0000) 41 O -0.003027 6.214497 25.780740 ( 0.0000, 0.0000, 0.0000) 42 O 4.421372 7.770628 24.601391 ( 0.0000, 0.0000, 0.0000) 43 O 1.966677 7.770289 24.601585 ( 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 -0.005976 0.001010 21.414286 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189341 1.548921 21.449267 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192489 -0.027632 24.861946 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004980 1.461989 24.633845 ( 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 -0.004794 3.108471 21.425401 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190115 4.669748 21.448346 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197424 3.106696 24.783536 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002808 4.750282 24.633066 ( 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 -0.005833 6.215466 21.414080 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192436 7.771734 21.449094 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.194626 6.242555 24.861155 ( 0.0000, 0.0000, 0.0000) 70 O 3.195207 6.185741 26.553038 ( 0.0000, 0.0000, 0.0000) 71 O 3.082983 3.110203 26.492732 ( 0.0000, 0.0000, 0.0000) 72 O 3.195056 0.030558 26.552342 ( 0.0000, 0.0000, 0.0000) 73 O 1.955097 1.521243 24.614997 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.000030 7.770951 24.599152 ( 0.0000, 0.0000, 1.1000) 75 H 0.662239 3.107360 26.636277 ( 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 15:08:26 -2.47 +inf -536.919293 3 1 -0.0000 iter: 2 15:09:25 -1.95 -1.94 -563.313038 3 1 -0.0000 iter: 3 15:10:23 -2.19 -1.41 -535.351419 4 1 -0.0000 iter: 4 15:11:21 -2.94 -2.49 -535.213359 3 1 -0.0000 iter: 5 15:12:20 -3.24 -2.75 -535.151675 3 1 -0.0000 iter: 6 15:13:18 -4.23 -3.06 -535.157157 3 1 -0.0000 iter: 7 15:14:17 -4.05 -2.96 -535.150884 3 1 -0.0000 iter: 8 15:15:15 -4.90 -2.99 -535.138688 3 1 -0.0000 iter: 9 15:16:14 -5.08 -3.44 -535.137595 3 1 -0.0000 iter: 10 15:17:12 -5.37 -3.51 -535.136989 2 1 -0.0000 iter: 11 15:18:11 -5.84 -3.52 -535.137050 2 1 -0.0000 iter: 12 15:19:09 -5.68 -3.56 -535.136830 3 1 -0.0000 iter: 13 15:20:08 -5.79 -3.46 -535.136649 2 1 -0.0000 iter: 14 15:21:06 -5.35 -3.49 -535.136135 2 1 -0.0000 iter: 15 15:22:05 -5.36 -3.83 -535.135965 2 1 -0.0000 iter: 16 15:23:03 -5.55 -3.83 -535.136040 2 1 -0.0000 iter: 17 15:24:02 -6.37 -3.91 -535.135899 2 1 -0.0000 iter: 18 15:25:00 -6.01 -3.99 -535.135866 2 1 -0.0000 iter: 19 15:25:59 -6.00 -3.95 -535.135741 2 1 -0.0000 iter: 20 15:26:57 -6.44 -4.10 -535.135685 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-56.787701, -50.778786, -0.278774) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000022) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 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, -0.000000) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 O ( 0.000000, 0.000000, -0.000004) 72 O ( 0.000000, 0.000000, -0.000001) 73 O ( 0.000000, 0.000000, 0.000000) 74 Ni ( 0.000000, 0.000000, -0.000004) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2980398.564869) Kinetic: +397.660440 Potential: -563.990432 External: +0.000000 XC: -392.777100 Entropy (-ST): -0.464799 Local: +24.203806 -------------------------- Free energy: -535.368085 Extrapolated: -535.135685 Dipole-layer corrected work functions: 5.706387, 6.552162 eV Spin contamination: 0.000012 electrons Fermi level: -6.12927 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19293 0.26043 -6.19293 0.26043 0 344 -6.16516 0.22404 -6.16516 0.22404 0 345 -6.09389 0.11003 -6.09389 0.11003 0 346 -6.05324 0.05979 -6.05324 0.05979 1 343 -6.20782 0.27597 -6.20782 0.27597 1 344 -6.18454 0.25041 -6.18454 0.25042 1 345 -6.14948 0.19989 -6.14948 0.19989 1 346 -6.11604 0.14473 -6.11604 0.14473 No gap Forces in eV/Ang: 0 O -0.00497 0.04228 -0.36714 1 O -0.00032 -0.01415 0.52300 2 O -0.46892 -0.00627 -0.68867 3 O 0.46573 -0.00484 -0.68606 4 O -0.01333 -0.00166 -0.01779 5 O -0.00408 0.12106 0.32079 6 O 0.00133 0.01777 -0.04612 7 O -0.00699 0.01683 -0.06164 8 O -0.00553 0.10210 0.13826 9 O -0.00300 -0.01748 0.00102 10 O 0.03346 -0.00268 -0.01429 11 O -0.02307 0.00572 -0.01350 12 O 0.00474 0.14489 -0.07500 13 O 0.00204 0.00544 0.02246 14 O 0.00671 -0.00082 -0.36534 15 O 0.00624 -0.00038 0.47449 16 O -0.46872 0.00624 -0.68840 17 O 0.46563 0.00491 -0.68591 18 O -0.00329 0.00989 0.01705 19 O -0.02358 0.00056 0.19940 20 O 0.00077 -0.01819 -0.04397 21 O -0.00662 -0.01713 -0.05993 22 O 0.00675 -0.00273 -0.01198 23 O -0.00786 0.00221 -0.00461 24 O 0.04360 0.00136 -0.02160 25 O -0.01304 -0.00946 -0.01610 26 O 0.23076 -0.01231 0.35756 27 O 0.05121 -0.02287 0.01691 28 O 0.01196 -0.02276 0.03676 29 O -0.00491 -0.04247 -0.36721 30 O 0.00028 0.01453 0.52322 31 O -0.45256 0.00007 -0.69750 32 O 0.45820 0.00008 -0.69620 33 O -0.01112 0.00356 -0.02402 34 O -0.00412 -0.12452 0.31767 35 O 0.00479 -0.00016 -0.02934 36 O -0.00820 0.00002 -0.03024 37 O -0.00530 -0.12714 0.14861 38 O -0.00596 0.03429 0.00369 39 O -0.01103 -0.00077 -0.02902 40 O 0.06354 -0.00346 -0.01693 41 O -0.00945 -0.18854 -0.10288 42 O -0.00766 0.00019 0.00655 43 O 0.06323 0.00916 0.00513 44 O -0.00236 0.00694 1.34608 45 O 0.00717 -0.00004 1.35055 46 O -0.00200 -0.00689 1.34543 47 Ru 0.00165 0.01283 1.70662 48 Ru -0.00426 -0.01539 -2.31285 49 Ru 0.00059 -0.01733 0.37298 50 Ru 0.01548 -0.00635 -0.36804 51 Ru -0.02345 -0.18606 0.00611 52 Ru 0.03305 0.09711 0.02265 53 Ru -0.02567 -0.03379 -0.06928 54 Ru 0.01092 -0.46978 -0.08463 55 Ru -0.00229 -0.00022 1.74386 56 Ru -0.00480 0.01604 -2.31289 57 Ru -0.01338 -0.00137 0.42230 58 Ru 0.01534 0.00695 -0.36895 59 Ru -0.03930 -0.00041 -0.00884 60 Ru 0.00736 -0.15092 0.03228 61 Ru 0.04474 0.03840 -0.22501 62 Ru -0.05705 0.61368 -0.06442 63 Ru 0.00160 -0.01283 1.70673 64 Ru -0.00190 -0.00068 -2.29404 65 Ru -0.00134 0.01856 0.36816 66 Ru -0.00368 0.00034 -0.43842 67 Ru -0.02869 0.20758 0.01700 68 Ru -0.03606 0.00727 0.05209 69 Ru -0.07645 0.01245 -0.00134 70 O -0.00185 -0.00566 0.00977 71 O -0.00891 -0.00197 0.16595 72 O 0.00270 0.00989 0.07042 73 O -0.03092 0.00734 0.02789 74 Ni 0.00753 -0.01378 -0.02739 75 H -0.22748 0.00276 -0.19391 System changes: positions Initializing position-dependent things. Density initialized from wave functions O HNi O O O O Ru Ru O O O O Ru Ru O O ORu O Ru RuO 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 3.191783 0.003634 20.174867 ( 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 -0.004428 -0.003702 23.315332 ( 0.0000, 0.0000, 0.0000) 9 O 3.195999 0.005756 22.697380 ( 0.0000, 0.0000, 0.0000) 10 O 1.236088 1.564520 21.411918 ( 0.0000, 0.0000, 0.0000) 11 O 5.146644 1.566993 21.416685 ( 0.0000, 0.0000, 0.0000) 12 O -0.004805 0.004813 25.779104 ( 0.0000, 0.0000, 0.0000) 13 O 4.430915 1.540473 24.639612 ( 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 3.190753 3.108624 20.171985 ( 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 -0.005014 3.107278 23.412832 ( 0.0000, 0.0000, 0.0000) 23 O 3.196622 3.109360 22.732983 ( 0.0000, 0.0000, 0.0000) 24 O 1.236306 4.652441 21.412016 ( 0.0000, 0.0000, 0.0000) 25 O 5.146938 4.649999 21.416369 ( 0.0000, 0.0000, 0.0000) 26 O -0.024119 3.107039 25.936965 ( 0.0000, 0.0000, 0.0000) 27 O 4.431993 4.675355 24.639454 ( 0.0000, 0.0000, 0.0000) 28 O 1.954395 4.694135 24.613901 ( 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 3.191700 6.214516 20.174752 ( 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 -0.004014 6.219499 23.315188 ( 0.0000, 0.0000, 0.0000) 38 O 3.196609 6.211670 22.696098 ( 0.0000, 0.0000, 0.0000) 39 O 1.248127 7.771439 21.395334 ( 0.0000, 0.0000, 0.0000) 40 O 5.133837 7.771560 21.388144 ( 0.0000, 0.0000, 0.0000) 41 O -0.003867 6.210419 25.778744 ( 0.0000, 0.0000, 0.0000) 42 O 4.422155 7.770673 24.601146 ( 0.0000, 0.0000, 0.0000) 43 O 1.966980 7.770238 24.601510 ( 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 -0.006516 -0.002234 21.415057 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189964 1.550913 21.449660 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191987 -0.027532 24.861153 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004924 1.455079 24.631682 ( 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 -0.005473 3.108461 21.425425 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190207 4.666682 21.449093 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198412 3.107594 24.780193 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004198 4.759663 24.631236 ( 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 -0.006392 6.219022 21.415055 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191695 7.771856 21.449273 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192818 6.242660 24.861070 ( 0.0000, 0.0000, 0.0000) 70 O 3.195573 6.185897 26.553263 ( 0.0000, 0.0000, 0.0000) 71 O 3.083078 3.110454 26.493638 ( 0.0000, 0.0000, 0.0000) 72 O 3.195404 0.030709 26.553234 ( 0.0000, 0.0000, 0.0000) 73 O 1.953384 1.521465 24.614820 ( 0.0000, 0.0000, 0.0000) 74 Ni 0.000165 7.770871 24.599649 ( 0.0000, 0.0000, 1.1000) 75 H 0.660748 3.107339 26.634069 ( 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 15:29:28 -2.76 +inf -535.647371 3 1 -0.0000 iter: 2 15:30:27 -2.54 -2.25 -544.770087 3 1 -0.0000 iter: 3 15:31:25 -2.71 -1.57 -535.179017 4 1 -0.0000 iter: 4 15:32:24 -3.68 -2.85 -535.159215 3 1 -0.0000 iter: 5 15:33:22 -4.32 -3.08 -535.149131 3 1 -0.0000 iter: 6 15:34:21 -4.81 -3.35 -535.148176 3 1 -0.0000 iter: 7 15:35:20 -5.33 -3.31 -535.146587 2 1 -0.0000 iter: 8 15:36:18 -5.45 -3.52 -535.145870 2 1 -0.0000 iter: 9 15:37:17 -5.27 -3.48 -535.144657 2 1 -0.0000 iter: 10 15:38:15 -5.53 -3.67 -535.144585 2 1 -0.0000 iter: 11 15:39:14 -5.73 -3.70 -535.144554 2 1 -0.0000 iter: 12 15:40:12 -6.30 -3.60 -535.144415 2 1 -0.0000 iter: 13 15:41:10 -6.00 -3.76 -535.144466 2 1 -0.0000 iter: 14 15:42:09 -5.60 -3.75 -535.144501 3 1 -0.0000 iter: 15 15:43:07 -5.62 -3.92 -535.144477 2 1 -0.0000 iter: 16 15:44:06 -5.84 -3.93 -535.144874 3 1 -0.0000 iter: 17 15:45:04 -6.23 -3.85 -535.144493 2 1 -0.0000 iter: 18 15:46:03 -6.33 -4.16 -535.144472 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-56.648990, -50.997327, -0.280103) |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, -0.000001) 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, 0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 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, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000002) 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, -0.000005) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 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, -0.000003) 72 O ( 0.000000, 0.000000, -0.000001) 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: +398.514662 Potential: -564.709537 External: +0.000000 XC: -392.930059 Entropy (-ST): -0.465786 Local: +24.213356 -------------------------- Free energy: -535.377365 Extrapolated: -535.144472 Dipole-layer corrected work functions: 5.706503, 6.556312 eV Spin contamination: 0.000019 electrons Fermi level: -6.13141 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.19588 0.26135 -6.19587 0.26134 0 344 -6.16830 0.22551 -6.16830 0.22551 0 345 -6.09490 0.10839 -6.09490 0.10839 0 346 -6.05639 0.06079 -6.05639 0.06079 1 343 -6.20855 0.27463 -6.20855 0.27463 1 344 -6.18602 0.24961 -6.18602 0.24961 1 345 -6.15262 0.20151 -6.15263 0.20151 1 346 -6.11799 0.14444 -6.11799 0.14444 No gap Forces in eV/Ang: 0 O -0.00548 0.04155 -0.36983 1 O -0.00002 -0.01608 0.51997 2 O -0.47064 -0.00621 -0.69051 3 O 0.46770 -0.00487 -0.68770 4 O -0.00258 -0.00415 -0.01456 5 O -0.00620 0.11768 0.32762 6 O 0.00272 0.01914 -0.04520 7 O -0.00839 0.01877 -0.06242 8 O 0.00111 -0.01534 -0.00773 9 O 0.00043 0.00233 0.00744 10 O 0.00133 -0.01364 -0.00437 11 O 0.00574 -0.01263 -0.00600 12 O -0.00477 -0.00433 0.01483 13 O -0.00647 -0.00827 0.00635 14 O 0.00646 -0.00009 -0.36282 15 O 0.00667 0.00029 0.47806 16 O -0.47061 0.00609 -0.69035 17 O 0.46763 0.00481 -0.68759 18 O -0.00096 -0.00058 -0.01522 19 O -0.02613 -0.00116 0.19042 20 O 0.00249 -0.01891 -0.04462 21 O -0.00813 -0.01849 -0.06234 22 O 0.00717 0.00746 0.01643 23 O -0.00047 -0.00471 0.02084 24 O -0.00118 0.01426 -0.00356 25 O 0.00189 0.01492 -0.00364 26 O 0.01714 0.00310 0.00474 27 O -0.02004 0.01319 0.00504 28 O 0.00437 0.00804 0.01077 29 O -0.00541 -0.04169 -0.37006 30 O 0.00008 0.01650 0.51971 31 O -0.45392 0.00006 -0.69944 32 O 0.45958 0.00004 -0.69828 33 O -0.00160 -0.00229 -0.01310 34 O -0.00585 -0.11888 0.32771 35 O 0.00529 0.00038 -0.02741 36 O -0.00793 0.00042 -0.03102 37 O 0.00401 0.01802 -0.00591 38 O -0.00017 -0.00228 0.00628 39 O 0.00463 0.00116 0.01401 40 O -0.01463 -0.00112 0.01294 41 O -0.00673 -0.00026 0.01543 42 O -0.01410 0.00128 0.00651 43 O 0.02176 0.00181 0.01058 44 O -0.00243 0.00741 1.35018 45 O 0.00749 -0.00026 1.35504 46 O -0.00229 -0.00755 1.34980 47 Ru 0.00160 0.01197 1.70766 48 Ru -0.00489 -0.01637 -2.31980 49 Ru 0.00127 -0.00936 0.38215 50 Ru 0.01608 -0.00724 -0.35299 51 Ru 0.00003 0.00806 0.02465 52 Ru 0.00357 0.00197 0.01971 53 Ru -0.00316 -0.02084 -0.00478 54 Ru -0.01532 0.02685 -0.01435 55 Ru -0.00224 -0.00001 1.74471 56 Ru -0.00495 0.01690 -2.31931 57 Ru -0.01424 -0.00202 0.42775 58 Ru 0.01594 0.00804 -0.35350 59 Ru 0.00077 -0.00260 0.00283 60 Ru 0.00698 0.00280 0.02280 61 Ru 0.00751 -0.00291 -0.01280 62 Ru 0.00748 -0.02597 -0.01446 63 Ru 0.00160 -0.01195 1.70777 64 Ru -0.00124 -0.00066 -2.29699 65 Ru 0.00086 0.01136 0.37930 66 Ru -0.00479 0.00016 -0.44263 67 Ru 0.00174 -0.00656 0.02423 68 Ru 0.01182 0.00286 0.01715 69 Ru 0.00436 0.01130 -0.00374 70 O -0.00001 0.00010 -0.00935 71 O 0.01447 -0.00242 -0.00495 72 O -0.00011 -0.00008 -0.00832 73 O 0.02050 -0.00629 0.00926 74 Ni 0.00247 -0.00375 -0.00867 75 H -0.04382 0.00026 -0.02250 Writing to Ni-A-OH3-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.263 3.262 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 316.119 316.119 1.1% | Hamiltonian: 12.699 0.007 0.0% | Atomic: 1.347 0.011 0.0% | XC Correction: 1.336 1.336 0.0% | Calculate atomic Hamiltonians: 0.155 0.155 0.0% | Communicate: 4.729 4.729 0.0% | Hartree integrate/restrict: 0.104 0.104 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 2.497 1.124 0.0% | Communicate bwd 0: 0.249 0.249 0.0% | Communicate bwd 1: 0.242 0.242 0.0% | Communicate fwd 0: 0.204 0.204 0.0% | Communicate fwd 1: 0.266 0.266 0.0% | fft: 0.186 0.186 0.0% | fft2: 0.226 0.226 0.0% | XC 3D grid: 3.849 3.849 0.0% | vbar: 0.011 0.011 0.0% | LCAO initialization: 11.624 0.757 0.0% | LCAO eigensolver: 2.495 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.780 1.780 0.0% | Orbital Layouts: 0.704 0.704 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 7.103 7.103 0.0% | Set positions (LCAO WFS): 1.270 1.044 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: 0.107 0.107 0.0% | mktci: 0.115 0.115 0.0% | Redistribute: 0.014 0.014 0.0% | SCF-cycle: 27867.279 1665.677 5.7% |-| Davidson: 25690.949 4935.627 16.8% |------| Apply hamiltonian: 635.399 635.399 2.2% || Subspace diag: 3743.216 0.196 0.0% | calc_h_matrix: 1501.325 987.953 3.4% || Apply hamiltonian: 513.372 513.372 1.8% || diagonalize: 209.188 209.188 0.7% | rotate_psi: 2032.507 2032.507 6.9% |--| calc. matrices: 10688.872 7106.566 24.3% |---------| Apply hamiltonian: 3582.306 3582.306 12.2% |----| diagonalize: 1676.087 1676.087 5.7% |-| rotate_psi: 4011.747 4011.747 13.7% |----| Density: 67.684 0.011 0.0% | Atomic density matrices: 8.967 8.967 0.0% | Mix: 4.029 4.029 0.0% | Multipole moments: 0.225 0.225 0.0% | Pseudo density: 54.453 54.441 0.2% | Symmetrize density: 0.011 0.011 0.0% | Hamiltonian: 340.572 0.181 0.0% | Atomic: 36.196 0.292 0.0% | XC Correction: 35.904 35.904 0.1% | Calculate atomic Hamiltonians: 4.122 4.122 0.0% | Communicate: 126.943 126.943 0.4% | Hartree integrate/restrict: 2.788 2.788 0.0% | Poisson: 67.128 30.315 0.1% | Communicate bwd 0: 6.706 6.706 0.0% | Communicate bwd 1: 6.505 6.505 0.0% | Communicate fwd 0: 5.419 5.419 0.0% | Communicate fwd 1: 7.256 7.256 0.0% | fft: 4.989 4.989 0.0% | fft2: 5.937 5.937 0.0% | XC 3D grid: 102.926 102.926 0.4% | vbar: 0.287 0.287 0.0% | Orthonormalize: 102.398 0.011 0.0% | calc_s_matrix: 16.403 16.403 0.1% | inverse-cholesky: 50.123 50.123 0.2% | projections: 0.002 0.002 0.0% | rotate_psi_s: 35.859 35.859 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1088.587 1088.587 3.7% || ------------------------------------------------------------------- Total: 29299.587 100.0% Memory usage: 732.57 MiB Date: Tue Sep 27 15:46:25 2022