___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node422.cluster Date: Sat Sep 24 01:28:02 2022 Arch: x86_64 Pid: 26333 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 Reference energy: -2978342.916744 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: 93.16 MiB Calculator: 436.70 MiB Density: 13.33 MiB Arrays: 4.20 MiB Localized functions: 7.96 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: 419.73 MiB Arrays psit_nG: 292.50 MiB Eigensolver: 125.09 MiB Projections: 1.03 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: 74 Number of atomic orbitals: 511 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203344 -0.000432 20.175374 ( 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 -0.006569 0.041275 23.330699 ( 0.0000, 0.0000, 0.0000) 9 O 3.199476 0.003061 22.703479 ( 0.0000, 0.0000, 0.0000) 10 O 1.247884 1.561941 21.407057 ( 0.0000, 0.0000, 0.0000) 11 O 5.154743 1.561355 21.403649 ( 0.0000, 0.0000, 0.0000) 12 O -0.010437 0.106152 25.831385 ( 0.0000, 0.0000, 0.0000) 13 O 4.409523 1.539649 24.625272 ( 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 3.201821 3.107555 20.174197 ( 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 -0.002932 3.107438 23.352099 ( 0.0000, 0.0000, 0.0000) 23 O 3.198965 3.106895 22.721975 ( 0.0000, 0.0000, 0.0000) 24 O 1.248925 4.651141 21.406889 ( 0.0000, 0.0000, 0.0000) 25 O 5.154021 4.652157 21.403388 ( 0.0000, 0.0000, 0.0000) 26 O -0.007181 3.104925 25.771706 ( 0.0000, 0.0000, 0.0000) 27 O 4.407029 4.669668 24.629997 ( 0.0000, 0.0000, 0.0000) 28 O 1.972542 4.674396 24.629819 ( 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 3.203011 6.214982 20.173568 ( 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 -0.006719 6.167865 23.331732 ( 0.0000, 0.0000, 0.0000) 38 O 3.200362 6.209353 22.707170 ( 0.0000, 0.0000, 0.0000) 39 O 1.253104 7.767814 21.412761 ( 0.0000, 0.0000, 0.0000) 40 O 5.150351 7.768066 21.415408 ( 0.0000, 0.0000, 0.0000) 41 O -0.010492 6.104373 25.831691 ( 0.0000, 0.0000, 0.0000) 42 O 4.413034 7.768789 24.611905 ( 0.0000, 0.0000, 0.0000) 43 O 1.965252 7.767765 24.605127 ( 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 0.003344 0.000160 21.430315 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201564 1.551369 21.453520 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189002 -0.032937 24.870092 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007914 1.512677 24.684048 ( 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 0.003028 3.106833 21.409611 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201938 4.663871 21.454412 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189782 3.105574 24.818400 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007933 4.696887 24.685599 ( 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 0.003428 6.211888 21.431004 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202660 7.768941 21.457812 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.189000 6.244453 24.875421 ( 0.0000, 0.0000, 0.0000) 70 O 3.187037 6.182239 26.564078 ( 0.0000, 0.0000, 0.0000) 71 O 3.184019 0.039486 26.558447 ( 0.0000, 0.0000, 0.0000) 72 O 1.971708 1.537877 24.615929 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.008564 7.768705 24.629572 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:29:18 +0.73 +inf -653.926600 3 1 +0.0442 iter: 2 01:30:14 -0.29 -1.01 -664.035480 3 1 +0.0178 iter: 3 01:31:10 -0.71 -0.98 -650.944992 4 1 +0.0209 iter: 4 01:32:06 -0.60 -1.00 -593.104743 37 1 +0.0073 iter: 5 01:33:02 -0.41 -1.14 -610.270769 37 1 -0.0006 iter: 6 01:33:59 -0.91 -1.11 -553.830943 35 1 +0.0080 iter: 7 01:34:55 -0.97 -1.24 -544.204560 37 1 +0.0057 iter: 8 01:35:51 -1.48 -1.31 -532.054646 5 1 +0.0100 iter: 9 01:36:47 -1.59 -1.39 -528.014236 3 1 +0.0049 iter: 10 01:37:44 -1.77 -1.45 -526.621280 3 1 +0.0042 iter: 11 01:38:40 -1.91 -1.48 -525.250715 4 1 +0.0032 iter: 12 01:39:36 -2.06 -1.52 -524.494382 3 1 +0.0037 iter: 13 01:40:32 -2.54 -1.56 -524.461283 3 1 +0.0032 iter: 14 01:41:28 -2.32 -1.57 -524.618375 4 1 +0.0029 iter: 15 01:42:25 -2.15 -1.61 -524.222893 4 1 +0.0041 iter: 16 01:43:21 -2.42 -1.70 -524.357945 3 1 +0.0040 iter: 17 01:44:17 -2.52 -1.74 -524.648148 4 1 +0.0041 iter: 18 01:45:14 -2.49 -1.82 -524.739020 4 1 +0.0049 iter: 19 01:46:10 -2.62 -1.93 -525.092815 4 1 +0.0040 iter: 20 01:47:07 -2.71 -1.97 -525.095827 4 1 +0.0044 iter: 21 01:48:03 -2.81 -1.99 -524.835539 3 1 +0.0061 iter: 22 01:48:59 -2.83 -2.07 -524.778521 3 1 +0.0064 iter: 23 01:49:55 -2.78 -2.03 -524.612976 3 1 +0.0076 iter: 24 01:50:52 -3.05 -2.05 -524.625961 2 1 +0.0077 iter: 25 01:51:48 -3.27 -2.02 -524.440391 2 1 +0.0094 iter: 26 01:52:44 -3.15 -2.07 -524.341118 3 1 +0.0112 iter: 27 01:53:40 -3.27 -2.08 -524.276156 2 1 +0.0070 iter: 28 01:54:36 -3.47 -2.09 -524.256166 3 1 +0.0041 iter: 29 01:55:32 -3.68 -2.08 -524.169186 3 1 +0.0058 iter: 30 01:56:29 -3.51 -2.12 -524.100066 3 1 +0.0061 iter: 31 01:57:25 -3.29 -2.14 -524.044778 3 1 +0.0059 iter: 32 01:58:21 -3.60 -2.18 -524.079587 3 1 +0.0050 iter: 33 01:59:18 -3.67 -2.15 -523.992644 3 1 +0.0069 iter: 34 02:00:14 -3.31 -2.23 -523.958201 3 1 +0.0077 iter: 35 02:01:10 -3.17 -2.30 -523.977925 3 1 +0.0041 iter: 36 02:02:06 -3.55 -2.34 -524.117862 2 1 +0.0037 iter: 37 02:03:03 -3.54 -2.21 -523.963749 3 1 +0.0048 iter: 38 02:03:59 -3.37 -2.41 -523.991991 2 1 +0.0051 iter: 39 02:04:55 -3.51 -2.42 -524.013731 3 1 +0.0054 iter: 40 02:05:51 -3.42 -2.43 -523.985627 3 1 +0.0054 iter: 41 02:06:48 -3.52 -2.49 -524.109053 3 1 +0.0049 iter: 42 02:07:44 -3.50 -2.40 -523.965980 3 1 +0.0066 iter: 43 02:08:40 -3.74 -2.63 -523.961438 3 1 +0.0068 iter: 44 02:09:36 -4.05 -2.65 -523.951976 3 1 +0.0068 iter: 45 02:10:32 -4.01 -2.69 -523.958533 3 1 +0.0073 iter: 46 02:11:28 -3.85 -2.68 -523.926339 3 1 +0.0086 iter: 47 02:12:24 -4.03 -2.83 -523.917899 3 1 +0.0088 iter: 48 02:13:20 -4.18 -2.93 -523.913419 3 1 +0.0094 iter: 49 02:14:17 -4.25 -2.99 -523.915627 3 1 +0.0102 iter: 50 02:15:13 -4.66 -2.96 -523.908619 2 1 +0.0117 iter: 51 02:16:09 -4.72 -3.05 -523.908179 2 1 +0.0091 iter: 52 02:17:05 -4.59 -3.06 -523.906152 2 1 +0.0114 iter: 53 02:18:02 -4.87 -3.08 -523.906008 2 1 +0.0063 iter: 54 02:18:58 -4.88 -3.09 -523.910588 2 1 +0.0037 iter: 55 02:19:54 -4.58 -2.96 -523.903999 2 1 +0.0062 iter: 56 02:20:50 -4.87 -3.14 -523.903411 2 1 +0.0067 iter: 57 02:21:46 -4.61 -3.15 -523.903473 3 1 +0.0055 iter: 58 02:22:42 -4.99 -3.19 -523.902767 2 1 +0.0065 iter: 59 02:23:39 -4.87 -3.12 -523.901104 2 1 +0.0036 iter: 60 02:24:35 -5.07 -3.26 -523.900999 2 1 +0.0042 iter: 61 02:25:31 -5.23 -3.28 -523.900963 2 1 +0.0054 iter: 62 02:26:27 -5.46 -3.30 -523.901716 2 1 +0.0043 iter: 63 02:27:23 -5.48 -3.15 -523.900932 2 1 +0.0047 iter: 64 02:28:20 -5.38 -3.32 -523.900639 2 1 +0.0062 iter: 65 02:29:17 -5.64 -3.36 -523.900618 2 1 +0.0024 iter: 66 02:30:13 -5.26 -3.39 -523.899644 2 1 +0.0016 iter: 67 02:31:09 -5.57 -3.42 -523.901549 2 1 +0.0003 iter: 68 02:32:05 -5.52 -3.42 -523.900262 2 1 -0.0003 iter: 69 02:33:01 -5.46 -3.58 -523.900312 2 1 -0.0003 iter: 70 02:33:58 -5.88 -3.62 -523.900367 2 1 -0.0006 iter: 71 02:34:54 -6.04 -3.65 -523.900795 2 1 -0.0004 iter: 72 02:35:50 -5.86 -3.67 -523.900092 2 1 -0.0009 iter: 73 02:36:46 -5.96 -3.60 -523.900276 2 1 -0.0000 iter: 74 02:37:42 -6.33 -3.76 -523.900195 2 1 -0.0009 iter: 75 02:38:39 -6.09 -3.79 -523.900502 2 1 +0.0002 iter: 76 02:39:35 -6.53 -3.91 -523.900335 2 1 -0.0009 iter: 77 02:40:31 -6.49 -3.95 -523.900556 2 1 +0.0008 iter: 78 02:41:27 -6.21 -3.95 -523.900290 2 1 -0.0004 iter: 79 02:42:23 -6.44 -4.15 -523.900270 2 1 +0.0017 Converged after 79 iterations. Dipole moment: (-56.571877, -59.989730, -0.255722) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001438) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, -0.000005) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000004) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000115) 9 O ( 0.000000, 0.000000, 0.000006) 10 O ( 0.000000, 0.000000, 0.000010) 11 O ( 0.000000, 0.000000, 0.000011) 12 O ( 0.000000, 0.000000, -0.000123) 13 O ( 0.000000, 0.000000, -0.000006) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000012) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000010) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000003) 23 O ( 0.000000, 0.000000, -0.000007) 24 O ( 0.000000, 0.000000, 0.000010) 25 O ( 0.000000, 0.000000, 0.000011) 26 O ( 0.000000, 0.000000, 0.000119) 27 O ( 0.000000, 0.000000, -0.000007) 28 O ( 0.000000, 0.000000, -0.000007) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000005) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000004) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000117) 38 O ( 0.000000, 0.000000, 0.000006) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, -0.000105) 42 O ( 0.000000, 0.000000, 0.000019) 43 O ( 0.000000, 0.000000, 0.000019) 44 O ( 0.000000, 0.000000, -0.000071) 45 O ( 0.000000, 0.000000, 0.000045) 46 O ( 0.000000, 0.000000, -0.000071) 47 Ru ( 0.000000, 0.000000, 0.000018) 48 Ru ( 0.000000, 0.000000, 0.000173) 49 Ru ( 0.000000, 0.000000, 0.000025) 50 Ru ( 0.000000, 0.000000, -0.000016) 51 Ru ( 0.000000, 0.000000, -0.000157) 52 Ru ( 0.000000, 0.000000, 0.000037) 53 Ru ( 0.000000, 0.000000, 0.000115) 54 Ru ( 0.000000, 0.000000, -0.000127) 55 Ru ( 0.000000, 0.000000, -0.000031) 56 Ru ( 0.000000, 0.000000, 0.000175) 57 Ru ( 0.000000, 0.000000, 0.000008) 58 Ru ( 0.000000, 0.000000, -0.000014) 59 Ru ( 0.000000, 0.000000, 0.000381) 60 Ru ( 0.000000, 0.000000, 0.000042) 61 Ru ( 0.000000, 0.000000, -0.000128) 62 Ru ( 0.000000, 0.000000, -0.000063) 63 Ru ( 0.000000, 0.000000, 0.000019) 64 Ru ( 0.000000, 0.000000, -0.000730) 65 Ru ( 0.000000, 0.000000, 0.000024) 66 Ru ( 0.000000, 0.000000, 0.000041) 67 Ru ( 0.000000, 0.000000, -0.000167) 68 Ru ( 0.000000, 0.000000, 0.000043) 69 Ru ( 0.000000, 0.000000, 0.000116) 70 O ( 0.000000, 0.000000, 0.000049) 71 O ( 0.000000, 0.000000, 0.000049) 72 O ( 0.000000, 0.000000, -0.000006) 73 Ni ( 0.000000, 0.000000, 0.001433) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +386.210759 Potential: -549.913101 External: +0.000000 XC: -383.448068 Entropy (-ST): -0.462200 Local: +23.481240 -------------------------- Free energy: -524.131370 Extrapolated: -523.900270 Dipole-layer corrected work functions: 5.693221, 6.469059 eV Spin contamination: 0.002304 electrons Fermi level: -6.08114 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.15256 0.26889 -6.15258 0.26891 0 341 -6.08199 0.16809 -6.08170 0.16760 0 342 -6.06144 0.13425 -6.06143 0.13424 0 343 -6.03086 0.08928 -6.03090 0.08934 1 340 -6.15135 0.26761 -6.15142 0.26770 1 341 -6.09110 0.18321 -6.09089 0.18286 1 342 -6.06690 0.14309 -6.06678 0.14290 1 343 -6.03148 0.09009 -6.03141 0.09000 Gap: 0.015 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00125 0.02965 -0.34898 1 O -0.00214 -0.03127 0.48119 2 O -0.46579 -0.00954 -0.66193 3 O 0.46442 -0.00895 -0.66333 4 O -0.00226 0.23288 0.01330 5 O 0.01183 0.08371 0.49319 6 O -0.00257 0.00174 -0.03469 7 O 0.00541 0.00041 -0.02258 8 O 0.00074 -0.03708 -0.07812 9 O -0.00167 0.05514 0.03208 10 O 0.00719 0.01010 -0.00540 11 O -0.00696 0.01205 0.00860 12 O 0.00147 -0.38257 0.12117 13 O 0.20249 0.13783 0.75644 14 O 0.00123 -0.00118 -0.31143 15 O -0.00073 -0.00068 0.59787 16 O -0.46559 0.00952 -0.66203 17 O 0.46449 0.00904 -0.66340 18 O 0.00543 0.00329 -0.00094 19 O 0.01408 -0.00580 0.06848 20 O -0.00137 -0.00518 -0.03636 21 O 0.00403 -0.00364 -0.02462 22 O 0.00853 0.00121 0.32410 23 O -0.00032 0.02193 0.14474 24 O 0.00755 -0.00403 -0.00821 25 O -0.00752 -0.01231 0.00439 26 O -0.00474 0.00037 -0.26302 27 O 0.21575 -0.10685 0.73664 28 O -0.19945 -0.12698 0.72851 29 O 0.00123 -0.03194 -0.34906 30 O -0.00181 0.03278 0.48350 31 O -0.45084 -0.00010 -0.68034 32 O 0.44963 0.00004 -0.68146 33 O -0.00022 -0.23460 0.02915 34 O 0.01206 -0.09947 0.49527 35 O -0.00503 -0.00012 -0.03741 36 O 0.00746 -0.00003 -0.02488 37 O -0.00196 0.01820 -0.08255 38 O -0.00462 -0.04944 0.01904 39 O 0.18479 -0.00028 -0.02234 40 O -0.19328 0.00103 -0.05312 41 O -0.01326 0.38082 0.12869 42 O 0.14443 0.00042 0.05398 43 O -0.13954 -0.00058 0.05657 44 O 0.00022 -0.01512 1.38443 45 O 0.00084 -0.00019 1.36811 46 O 0.00014 0.01654 1.38390 47 Ru 0.00006 0.00966 1.70578 48 Ru 0.00214 0.04655 -2.33715 49 Ru 0.00871 0.02309 0.36378 50 Ru -0.00952 -0.02015 -0.39332 51 Ru 0.00026 -0.18416 0.16105 52 Ru -0.00166 -0.38298 0.45912 53 Ru 0.00950 0.25360 -0.41269 54 Ru -0.00089 -0.37952 -0.22850 55 Ru 0.00062 0.00018 1.71412 56 Ru 0.00173 -0.04627 -2.33922 57 Ru 0.00457 -0.00080 0.37565 58 Ru -0.00925 0.02493 -0.39328 59 Ru 0.00255 0.00148 -0.11635 60 Ru -0.00282 0.36076 0.45371 61 Ru 0.01172 -0.02653 -3.93284 62 Ru -0.01517 0.37361 -0.20907 63 Ru 0.00004 -0.01019 1.70570 64 Ru 0.00205 -0.00077 -2.30400 65 Ru 0.00738 -0.03041 0.35245 66 Ru -0.00563 -0.00047 -0.39967 67 Ru -0.00051 0.18388 0.15575 68 Ru -0.00252 0.00473 0.01847 69 Ru 0.00007 -0.27222 -0.40822 70 O 0.01927 0.05617 0.30605 71 O 0.01438 -0.06362 0.30797 72 O -0.19761 0.14070 0.76403 73 Ni 0.00296 -0.00364 0.02405 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203321 0.001936 20.175509 ( 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 -0.006561 0.040898 23.329904 ( 0.0000, 0.0000, 0.0000) 9 O 3.199459 0.003622 22.703805 ( 0.0000, 0.0000, 0.0000) 10 O 1.247957 1.562044 21.407002 ( 0.0000, 0.0000, 0.0000) 11 O 5.154673 1.561477 21.403736 ( 0.0000, 0.0000, 0.0000) 12 O -0.010422 0.102261 25.832617 ( 0.0000, 0.0000, 0.0000) 13 O 4.411582 1.541051 24.632965 ( 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 3.201876 3.107588 20.174188 ( 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 -0.002845 3.107451 23.355395 ( 0.0000, 0.0000, 0.0000) 23 O 3.198962 3.107118 22.723447 ( 0.0000, 0.0000, 0.0000) 24 O 1.249001 4.651100 21.406805 ( 0.0000, 0.0000, 0.0000) 25 O 5.153944 4.652032 21.403433 ( 0.0000, 0.0000, 0.0000) 26 O -0.007230 3.104929 25.769031 ( 0.0000, 0.0000, 0.0000) 27 O 4.409223 4.668581 24.637489 ( 0.0000, 0.0000, 0.0000) 28 O 1.970514 4.673104 24.637229 ( 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 3.203009 6.212596 20.173865 ( 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 -0.006739 6.168050 23.330892 ( 0.0000, 0.0000, 0.0000) 38 O 3.200315 6.208851 22.707363 ( 0.0000, 0.0000, 0.0000) 39 O 1.254983 7.767811 21.412534 ( 0.0000, 0.0000, 0.0000) 40 O 5.148386 7.768077 21.414868 ( 0.0000, 0.0000, 0.0000) 41 O -0.010627 6.108246 25.833000 ( 0.0000, 0.0000, 0.0000) 42 O 4.414503 7.768794 24.612454 ( 0.0000, 0.0000, 0.0000) 43 O 1.963832 7.767759 24.605703 ( 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 0.003347 -0.001713 21.431953 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201547 1.547474 21.458190 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189098 -0.030357 24.865895 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007923 1.508817 24.681724 ( 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 0.003054 3.106848 21.408428 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201910 4.667540 21.459027 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189902 3.105304 24.778401 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008088 4.700687 24.683473 ( 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 0.003423 6.213758 21.432588 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202634 7.768989 21.458000 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.189000 6.241684 24.871269 ( 0.0000, 0.0000, 0.0000) 70 O 3.187233 6.182810 26.567191 ( 0.0000, 0.0000, 0.0000) 71 O 3.184166 0.038839 26.561579 ( 0.0000, 0.0000, 0.0000) 72 O 1.969698 1.539308 24.623700 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.008534 7.768668 24.629817 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:44:59 -2.11 +inf -524.445544 3 1 +0.0017 iter: 2 02:45:54 -2.52 -2.28 -529.630284 3 1 +0.0005 iter: 3 02:46:50 -2.84 -1.75 -524.129291 3 1 +0.0019 iter: 4 02:47:45 -3.52 -2.85 -524.106232 3 1 +0.0022 iter: 5 02:48:40 -4.12 -3.16 -524.103434 2 1 +0.0022 iter: 6 02:49:36 -4.39 -3.23 -524.099082 2 1 +0.0025 iter: 7 02:50:31 -4.93 -3.33 -524.100266 2 1 +0.0022 iter: 8 02:51:26 -5.03 -3.34 -524.097758 2 1 +0.0028 iter: 9 02:52:22 -5.12 -3.30 -524.097047 2 1 +0.0035 iter: 10 02:53:17 -5.25 -3.56 -524.096757 2 1 +0.0022 iter: 11 02:54:12 -5.54 -3.59 -524.097156 2 1 -0.0002 iter: 12 02:55:08 -5.84 -3.63 -524.096533 2 1 +0.0002 iter: 13 02:56:03 -5.97 -3.52 -524.096742 2 1 +0.0003 iter: 14 02:56:59 -5.58 -3.69 -524.096600 2 1 +0.0002 iter: 15 02:57:54 -5.38 -3.71 -524.096857 2 1 +0.0002 iter: 16 02:58:49 -5.76 -3.85 -524.096423 2 1 +0.0004 iter: 17 02:59:45 -5.88 -3.70 -524.096991 2 1 +0.0006 iter: 18 03:00:40 -5.89 -3.87 -524.096833 2 1 +0.0004 iter: 19 03:01:36 -6.00 -3.94 -524.097113 2 1 +0.0000 iter: 20 03:02:31 -6.31 -3.87 -524.096602 2 1 -0.0004 iter: 21 03:03:26 -6.68 -3.96 -524.096824 2 1 -0.0004 iter: 22 03:04:22 -6.68 -4.01 -524.096793 2 1 -0.0003 Converged after 22 iterations. Dipole moment: (-56.561385, -60.116469, -0.269490) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000358) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 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, -0.000020) 9 O ( 0.000000, 0.000000, 0.000005) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000020) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000008) 27 O ( 0.000000, 0.000000, 0.000001) 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, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000019) 38 O ( 0.000000, 0.000000, 0.000005) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000028) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000009) 45 O ( 0.000000, 0.000000, 0.000006) 46 O ( 0.000000, 0.000000, -0.000009) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, 0.000016) 49 Ru ( 0.000000, 0.000000, -0.000014) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000086) 52 Ru ( 0.000000, 0.000000, -0.000014) 53 Ru ( 0.000000, 0.000000, -0.000037) 54 Ru ( 0.000000, 0.000000, 0.000028) 55 Ru ( 0.000000, 0.000000, -0.000024) 56 Ru ( 0.000000, 0.000000, 0.000016) 57 Ru ( 0.000000, 0.000000, -0.000005) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, 0.000066) 60 Ru ( 0.000000, 0.000000, -0.000010) 61 Ru ( 0.000000, 0.000000, -0.000058) 62 Ru ( 0.000000, 0.000000, 0.000059) 63 Ru ( 0.000000, 0.000000, -0.000005) 64 Ru ( 0.000000, 0.000000, -0.000064) 65 Ru ( 0.000000, 0.000000, -0.000015) 66 Ru ( 0.000000, 0.000000, 0.000025) 67 Ru ( 0.000000, 0.000000, -0.000092) 68 Ru ( 0.000000, 0.000000, 0.000093) 69 Ru ( 0.000000, 0.000000, -0.000037) 70 O ( 0.000000, 0.000000, -0.000030) 71 O ( 0.000000, 0.000000, -0.000030) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000105) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +383.436635 Potential: -547.428634 External: +0.000000 XC: -383.445847 Entropy (-ST): -0.458504 Local: +23.570305 -------------------------- Free energy: -524.326046 Extrapolated: -524.096793 Dipole-layer corrected work functions: 5.696172, 6.513780 eV Spin contamination: 0.000470 electrons Fermi level: -6.10498 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.17631 0.26880 -6.17633 0.26881 0 341 -6.10431 0.16556 -6.10435 0.16562 0 342 -6.08559 0.13475 -6.08558 0.13473 0 343 -6.05214 0.08598 -6.05210 0.08592 1 340 -6.17588 0.26835 -6.17589 0.26836 1 341 -6.11500 0.18331 -6.11502 0.18335 1 342 -6.08997 0.14185 -6.08999 0.14188 1 343 -6.05378 0.08809 -6.05380 0.08811 No gap Forces in eV/Ang: 0 O 0.00127 0.03060 -0.34777 1 O -0.00214 -0.02723 0.49045 2 O -0.46586 -0.01020 -0.67382 3 O 0.46452 -0.00961 -0.67525 4 O -0.00309 0.14794 0.03224 5 O 0.01195 0.07495 0.51169 6 O -0.00505 0.00391 -0.04883 7 O 0.00791 0.00270 -0.03676 8 O 0.00110 -0.06367 -0.05686 9 O -0.00083 0.01989 0.10250 10 O -0.00500 0.00524 0.03009 11 O 0.00575 0.00674 0.04210 12 O 0.00793 -0.32058 0.06131 13 O 0.14046 0.08971 0.55324 14 O 0.00126 -0.00113 -0.30966 15 O -0.00078 -0.00053 0.59907 16 O -0.46567 0.01018 -0.67390 17 O 0.46457 0.00968 -0.67528 18 O 0.00484 -0.00021 0.10687 19 O 0.01401 -0.00575 0.04585 20 O -0.00396 -0.00712 -0.05050 21 O 0.00663 -0.00569 -0.03874 22 O 0.00298 0.00231 0.20406 23 O 0.00120 0.01195 -0.14166 24 O -0.00553 -0.00059 0.02631 25 O 0.00534 -0.00692 0.03729 26 O -0.00939 -0.00153 -0.30279 27 O 0.14434 -0.08028 0.56411 28 O -0.14951 -0.10615 0.53198 29 O 0.00124 -0.03286 -0.34786 30 O -0.00182 0.02877 0.49222 31 O -0.45040 -0.00008 -0.69180 32 O 0.44919 0.00005 -0.69297 33 O -0.00350 -0.15389 0.04517 34 O 0.01215 -0.09062 0.51306 35 O -0.01351 -0.00033 -0.03514 36 O 0.01591 -0.00027 -0.02253 37 O -0.00160 0.04790 -0.05997 38 O -0.00398 -0.01619 0.08830 39 O 0.15296 -0.00018 -0.01640 40 O -0.15347 -0.00073 -0.03284 41 O -0.00924 0.31862 0.06357 42 O 0.06957 -0.00259 0.02884 43 O -0.05935 -0.00259 0.03555 44 O 0.00025 -0.01647 1.37027 45 O 0.00081 -0.00014 1.35973 46 O 0.00015 0.01781 1.37001 47 Ru 0.00008 0.01082 1.70759 48 Ru 0.00210 0.04503 -2.34607 49 Ru 0.00861 0.02424 0.35409 50 Ru -0.00952 -0.02005 -0.39833 51 Ru -0.00028 -0.14148 0.09185 52 Ru -0.00039 -0.21498 0.26972 53 Ru 0.00747 0.09101 -0.04259 54 Ru 0.00015 -0.33726 -0.10051 55 Ru 0.00063 0.00019 1.71861 56 Ru 0.00175 -0.04493 -2.34804 57 Ru 0.00466 -0.00092 0.38834 58 Ru -0.00922 0.02469 -0.39837 59 Ru 0.00195 0.00116 -0.06442 60 Ru -0.00140 0.20321 0.26564 61 Ru 0.02842 -0.00001 -3.52778 62 Ru -0.00995 0.33092 -0.08373 63 Ru 0.00004 -0.01136 1.70751 64 Ru 0.00203 -0.00069 -2.31962 65 Ru 0.00736 -0.03130 0.34494 66 Ru -0.00571 -0.00037 -0.39870 67 Ru -0.00127 0.14274 0.08784 68 Ru -0.00297 0.00315 -0.04050 69 Ru -0.00063 -0.10621 -0.03829 70 O 0.01730 0.07480 -0.03718 71 O 0.01452 -0.08728 -0.03456 72 O -0.14152 0.08990 0.60251 73 Ni 0.00231 -0.00347 0.03710 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203286 0.003575 20.175887 ( 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 -0.006549 0.040157 23.329268 ( 0.0000, 0.0000, 0.0000) 9 O 3.199450 0.003828 22.705014 ( 0.0000, 0.0000, 0.0000) 10 O 1.247893 1.562101 21.407365 ( 0.0000, 0.0000, 0.0000) 11 O 5.154745 1.561551 21.404236 ( 0.0000, 0.0000, 0.0000) 12 O -0.010328 0.098640 25.833283 ( 0.0000, 0.0000, 0.0000) 13 O 4.413149 1.542047 24.639159 ( 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 3.201931 3.107584 20.175467 ( 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 -0.002814 3.107478 23.357654 ( 0.0000, 0.0000, 0.0000) 23 O 3.198977 3.107249 22.721670 ( 0.0000, 0.0000, 0.0000) 24 O 1.248931 4.651095 21.407125 ( 0.0000, 0.0000, 0.0000) 25 O 5.154012 4.651956 21.403876 ( 0.0000, 0.0000, 0.0000) 26 O -0.007339 3.104910 25.765556 ( 0.0000, 0.0000, 0.0000) 27 O 4.410829 4.667681 24.643825 ( 0.0000, 0.0000, 0.0000) 28 O 1.968837 4.671905 24.643184 ( 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 3.202967 6.210886 20.174389 ( 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 -0.006757 6.168613 23.330221 ( 0.0000, 0.0000, 0.0000) 38 O 3.200270 6.208685 22.708409 ( 0.0000, 0.0000, 0.0000) 39 O 1.256709 7.767809 21.412350 ( 0.0000, 0.0000, 0.0000) 40 O 5.146658 7.768067 21.414505 ( 0.0000, 0.0000, 0.0000) 41 O -0.010730 6.111844 25.833688 ( 0.0000, 0.0000, 0.0000) 42 O 4.415254 7.768762 24.612769 ( 0.0000, 0.0000, 0.0000) 43 O 1.963201 7.767728 24.606096 ( 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 0.003343 -0.003302 21.432961 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201544 1.545117 21.461158 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189182 -0.029411 24.865618 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007920 1.504995 24.680650 ( 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 0.003076 3.106861 21.407723 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201895 4.669768 21.461950 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190235 3.105319 24.738403 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008198 4.704436 24.682589 ( 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 0.003408 6.215362 21.433551 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202600 7.769024 21.457505 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.188993 6.240567 24.871041 ( 0.0000, 0.0000, 0.0000) 70 O 3.187429 6.183674 26.566573 ( 0.0000, 0.0000, 0.0000) 71 O 3.184331 0.037830 26.560992 ( 0.0000, 0.0000, 0.0000) 72 O 1.968116 1.540304 24.630479 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.008508 7.768628 24.630247 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:06:58 -2.18 +inf -524.394159 3 1 -0.0004 iter: 2 03:07:54 -2.88 -2.56 -525.758560 3 1 -0.0006 iter: 3 03:08:51 -3.28 -1.96 -524.279954 2 1 -0.0004 iter: 4 03:09:47 -4.10 -2.95 -524.262131 2 1 -0.0004 iter: 5 03:10:44 -4.55 -3.28 -524.260058 2 1 -0.0003 iter: 6 03:11:41 -4.79 -3.30 -524.258425 2 1 -0.0002 iter: 7 03:12:37 -4.78 -3.38 -524.257926 2 1 -0.0001 iter: 8 03:13:34 -5.38 -3.16 -524.256232 2 1 -0.0004 iter: 9 03:14:31 -5.43 -3.50 -524.254867 2 1 -0.0004 iter: 10 03:15:27 -5.38 -3.52 -524.254428 2 1 -0.0004 iter: 11 03:16:24 -5.83 -3.53 -524.254519 2 1 -0.0005 iter: 12 03:17:21 -5.53 -3.63 -524.254104 2 1 -0.0003 iter: 13 03:18:17 -5.16 -3.72 -524.254945 2 1 -0.0005 iter: 14 03:19:14 -5.94 -3.83 -524.254248 2 1 -0.0003 iter: 15 03:20:11 -5.99 -3.91 -524.254709 2 1 -0.0005 iter: 16 03:21:07 -6.03 -3.92 -524.254633 2 1 -0.0004 iter: 17 03:22:04 -6.12 -3.99 -524.254510 2 1 -0.0005 iter: 18 03:23:00 -6.50 -4.08 -524.254291 2 1 -0.0004 Converged after 18 iterations. Dipole moment: (-56.553431, -60.003935, -0.274269) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000333) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000025) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000050) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000003) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000006) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 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, -0.000024) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000062) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000015) 45 O ( 0.000000, 0.000000, 0.000011) 46 O ( 0.000000, 0.000000, -0.000015) 47 Ru ( 0.000000, 0.000000, -0.000007) 48 Ru ( 0.000000, 0.000000, 0.000035) 49 Ru ( 0.000000, 0.000000, -0.000010) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000029) 52 Ru ( 0.000000, 0.000000, -0.000014) 53 Ru ( 0.000000, 0.000000, -0.000027) 54 Ru ( 0.000000, 0.000000, 0.000115) 55 Ru ( 0.000000, 0.000000, -0.000034) 56 Ru ( 0.000000, 0.000000, 0.000036) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, 0.000013) 60 Ru ( 0.000000, 0.000000, -0.000011) 61 Ru ( 0.000000, 0.000000, -0.000099) 62 Ru ( 0.000000, 0.000000, 0.000156) 63 Ru ( 0.000000, 0.000000, -0.000007) 64 Ru ( 0.000000, 0.000000, -0.000140) 65 Ru ( 0.000000, 0.000000, -0.000010) 66 Ru ( 0.000000, 0.000000, 0.000009) 67 Ru ( 0.000000, 0.000000, -0.000036) 68 Ru ( 0.000000, 0.000000, 0.000045) 69 Ru ( 0.000000, 0.000000, -0.000027) 70 O ( 0.000000, 0.000000, -0.000019) 71 O ( 0.000000, 0.000000, -0.000020) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000267) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +384.592629 Potential: -548.428742 External: +0.000000 XC: -383.768669 Entropy (-ST): -0.456074 Local: +23.578528 -------------------------- Free energy: -524.482327 Extrapolated: -524.254291 Dipole-layer corrected work functions: 5.698875, 6.530984 eV Spin contamination: 0.000666 electrons Fermi level: -6.11493 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.18616 0.26869 -6.18619 0.26872 0 341 -6.11470 0.16629 -6.11477 0.16640 0 342 -6.09546 0.13463 -6.09543 0.13458 0 343 -6.06226 0.08619 -6.06215 0.08606 1 340 -6.18613 0.26866 -6.18615 0.26868 1 341 -6.12486 0.18317 -6.12490 0.18323 1 342 -6.09950 0.14115 -6.09952 0.14118 1 343 -6.06230 0.08624 -6.06233 0.08628 No gap Forces in eV/Ang: 0 O 0.00127 0.03151 -0.34564 1 O -0.00211 -0.02416 0.49548 2 O -0.46715 -0.01056 -0.67991 3 O 0.46584 -0.00998 -0.68134 4 O -0.00513 0.14235 0.05943 5 O 0.01196 0.06921 0.51064 6 O -0.00842 0.00565 -0.04710 7 O 0.01127 0.00452 -0.03506 8 O 0.00215 -0.05627 -0.04371 9 O -0.00060 0.05114 0.13674 10 O -0.00479 0.00106 0.03377 11 O 0.00551 0.00246 0.04459 12 O 0.00949 -0.35041 0.05294 13 O 0.10399 0.10214 0.45710 14 O 0.00125 -0.00108 -0.30988 15 O -0.00079 -0.00046 0.59313 16 O -0.46699 0.01053 -0.67998 17 O 0.46587 0.01004 -0.68134 18 O 0.00467 0.00045 0.07442 19 O 0.01391 -0.00583 0.05714 20 O -0.00743 -0.00883 -0.04868 21 O 0.01008 -0.00750 -0.03696 22 O -0.00102 0.00118 0.17571 23 O 0.00037 0.01137 0.10888 24 O -0.00568 0.00327 0.02925 25 O 0.00533 -0.00230 0.04020 26 O -0.00905 -0.00073 -0.29669 27 O 0.10423 -0.08855 0.49726 28 O -0.11514 -0.11411 0.44134 29 O 0.00124 -0.03378 -0.34575 30 O -0.00181 0.02564 0.49718 31 O -0.45127 -0.00007 -0.69690 32 O 0.45006 0.00006 -0.69807 33 O -0.00608 -0.14912 0.07127 34 O 0.01206 -0.08463 0.51211 35 O -0.01594 -0.00048 -0.03214 36 O 0.01836 -0.00040 -0.01977 37 O -0.00151 0.04179 -0.04691 38 O -0.00403 -0.04650 0.11879 39 O 0.14082 -0.00028 -0.02224 40 O -0.14153 -0.00172 -0.03039 41 O -0.00403 0.34922 0.05533 42 O 0.08721 -0.00312 0.01556 43 O -0.07575 -0.00287 0.02383 44 O 0.00025 -0.01623 1.37037 45 O 0.00076 -0.00006 1.36084 46 O 0.00010 0.01751 1.37018 47 Ru 0.00008 0.01104 1.69927 48 Ru 0.00206 0.04177 -2.35591 49 Ru 0.00853 0.03290 0.35693 50 Ru -0.00953 -0.02329 -0.39144 51 Ru -0.00022 -0.09804 0.04421 52 Ru 0.00034 -0.21690 0.09657 53 Ru 0.00613 0.01279 -0.03640 54 Ru 0.00244 -0.23305 0.01441 55 Ru 0.00063 0.00017 1.71144 56 Ru 0.00179 -0.04180 -2.35780 57 Ru 0.00496 -0.00082 0.42553 58 Ru -0.00923 0.02773 -0.39153 59 Ru 0.00144 0.00081 -0.07270 60 Ru -0.00073 0.20880 0.09491 61 Ru 0.00800 -0.00627 -2.94164 62 Ru -0.00741 0.22799 0.02597 63 Ru 0.00004 -0.01157 1.69917 64 Ru 0.00199 -0.00060 -2.33238 65 Ru 0.00735 -0.03993 0.34845 66 Ru -0.00588 -0.00022 -0.39876 67 Ru -0.00068 0.09882 0.04181 68 Ru -0.00228 0.00139 -0.04547 69 Ru -0.00052 -0.02690 -0.03694 70 O 0.01809 0.07627 0.04365 71 O 0.01683 -0.08746 0.04589 72 O -0.10625 0.10835 0.51106 73 Ni 0.00238 -0.00349 0.05637 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203210 0.005495 20.176777 ( 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 -0.006516 0.039359 23.328692 ( 0.0000, 0.0000, 0.0000) 9 O 3.199442 0.004566 22.707038 ( 0.0000, 0.0000, 0.0000) 10 O 1.247817 1.562105 21.407872 ( 0.0000, 0.0000, 0.0000) 11 O 5.154832 1.561575 21.404890 ( 0.0000, 0.0000, 0.0000) 12 O -0.010187 0.093732 25.833965 ( 0.0000, 0.0000, 0.0000) 13 O 4.414501 1.543460 24.645257 ( 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 3.201996 3.107588 20.176544 ( 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 -0.002839 3.107493 23.359979 ( 0.0000, 0.0000, 0.0000) 23 O 3.198982 3.107399 22.723360 ( 0.0000, 0.0000, 0.0000) 24 O 1.248841 4.651149 21.407566 ( 0.0000, 0.0000, 0.0000) 25 O 5.154097 4.651935 21.404470 ( 0.0000, 0.0000, 0.0000) 26 O -0.007469 3.104900 25.761377 ( 0.0000, 0.0000, 0.0000) 27 O 4.412172 4.666448 24.650555 ( 0.0000, 0.0000, 0.0000) 28 O 1.967316 4.670310 24.649075 ( 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 3.202875 6.208867 20.175440 ( 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 -0.006778 6.169212 23.329602 ( 0.0000, 0.0000, 0.0000) 38 O 3.200214 6.208012 22.710175 ( 0.0000, 0.0000, 0.0000) 39 O 1.258639 7.767806 21.412034 ( 0.0000, 0.0000, 0.0000) 40 O 5.144724 7.768040 21.414099 ( 0.0000, 0.0000, 0.0000) 41 O -0.010775 6.116737 25.834400 ( 0.0000, 0.0000, 0.0000) 42 O 4.416445 7.768716 24.612947 ( 0.0000, 0.0000, 0.0000) 43 O 1.962177 7.767686 24.606396 ( 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 0.003340 -0.004575 21.433453 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201550 1.542206 21.462096 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189264 -0.029480 24.865407 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007882 1.501923 24.681130 ( 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 0.003095 3.106872 21.406732 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201886 4.672580 21.462869 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190329 3.105242 24.698403 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008294 4.707439 24.683220 ( 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 0.003399 6.216647 21.434012 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202569 7.769039 21.456814 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.188985 6.240443 24.870815 ( 0.0000, 0.0000, 0.0000) 70 O 3.187682 6.184760 26.567042 ( 0.0000, 0.0000, 0.0000) 71 O 3.184571 0.036586 26.561492 ( 0.0000, 0.0000, 0.0000) 72 O 1.966725 1.541812 24.637373 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.008475 7.768580 24.631077 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:25:31 -2.16 +inf -525.572821 4 1 -0.0003 iter: 2 03:26:27 -2.16 -2.07 -545.530653 3 1 -0.0003 iter: 3 03:27:22 -2.39 -1.45 -524.419534 3 1 -0.0002 iter: 4 03:28:17 -3.29 -2.94 -524.405147 2 1 -0.0003 iter: 5 03:29:13 -3.81 -3.10 -524.395043 2 1 -0.0003 iter: 6 03:30:08 -4.48 -3.31 -524.398170 2 1 -0.0002 iter: 7 03:31:03 -4.65 -2.99 -524.392728 2 1 -0.0002 iter: 8 03:31:59 -4.91 -3.42 -524.389570 2 1 -0.0002 iter: 9 03:32:54 -5.00 -3.46 -524.389030 2 1 -0.0002 iter: 10 03:33:50 -5.22 -3.50 -524.388641 2 1 -0.0002 iter: 11 03:34:45 -5.26 -3.54 -524.400024 2 1 -0.0002 iter: 12 03:35:41 -5.34 -3.11 -524.388719 2 1 -0.0002 iter: 13 03:36:36 -5.60 -3.68 -524.388827 2 1 -0.0002 iter: 14 03:37:31 -5.42 -3.83 -524.388827 2 1 -0.0002 iter: 15 03:38:27 -5.42 -3.92 -524.389404 2 1 -0.0002 iter: 16 03:39:22 -6.20 -3.76 -524.388242 2 1 -0.0002 iter: 17 03:40:18 -5.87 -3.72 -524.388719 2 1 -0.0001 iter: 18 03:41:13 -5.97 -4.04 -524.388764 2 1 -0.0001 iter: 19 03:42:09 -6.10 -4.01 -524.388956 2 1 -0.0001 Converged after 19 iterations. Dipole moment: (-56.551153, -59.838467, -0.281561) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000132) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000007) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000010) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000016) 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, 0.000002) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000012) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, -0.000011) 54 Ru ( 0.000000, 0.000000, 0.000012) 55 Ru ( 0.000000, 0.000000, -0.000020) 56 Ru ( 0.000000, 0.000000, 0.000012) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000009) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, -0.000016) 62 Ru ( 0.000000, 0.000000, 0.000030) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, -0.000011) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, 0.000009) 69 Ru ( 0.000000, 0.000000, -0.000011) 70 O ( 0.000000, 0.000000, -0.000006) 71 O ( 0.000000, 0.000000, -0.000007) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000088) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +385.765577 Potential: -549.459762 External: +0.000000 XC: -384.053437 Entropy (-ST): -0.453909 Local: +23.585621 -------------------------- Free energy: -524.615910 Extrapolated: -524.388956 Dipole-layer corrected work functions: 5.696202, 6.550434 eV Spin contamination: 0.000140 electrons Fermi level: -6.12332 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.19648 0.27068 -6.19649 0.27068 0 341 -6.12217 0.16475 -6.12219 0.16479 0 342 -6.10278 0.13292 -6.10278 0.13291 0 343 -6.06943 0.08465 -6.06942 0.08463 1 340 -6.19707 0.27127 -6.19706 0.27127 1 341 -6.13355 0.18366 -6.13356 0.18368 1 342 -6.10814 0.14156 -6.10814 0.14157 1 343 -6.06914 0.08427 -6.06914 0.08428 No gap Forces in eV/Ang: 0 O 0.00127 0.03186 -0.34263 1 O -0.00202 -0.02136 0.49908 2 O -0.46799 -0.01084 -0.67873 3 O 0.46670 -0.01028 -0.68017 4 O -0.00834 0.08524 0.04642 5 O 0.01183 0.06639 0.51808 6 O -0.00744 0.00753 -0.04510 7 O 0.01029 0.00656 -0.03317 8 O 0.00341 -0.06052 -0.02035 9 O -0.00046 0.03324 0.13975 10 O -0.00736 0.00003 0.03933 11 O 0.00767 0.00111 0.04685 12 O 0.00530 -0.30373 0.04768 13 O 0.04851 0.09459 0.34559 14 O 0.00128 -0.00103 -0.30943 15 O -0.00082 -0.00036 0.58626 16 O -0.46788 0.01081 -0.67878 17 O 0.46675 0.01032 -0.68014 18 O 0.00291 -0.00041 0.08879 19 O 0.01377 -0.00592 0.05283 20 O -0.00653 -0.01059 -0.04665 21 O 0.00917 -0.00948 -0.03507 22 O -0.00585 0.00064 0.10775 23 O 0.00134 0.00680 -0.17379 24 O -0.00871 0.00293 0.03455 25 O 0.00775 -0.00050 0.04398 26 O 0.00151 0.00121 -0.24918 27 O 0.04032 -0.08632 0.40158 28 O -0.05680 -0.10083 0.32699 29 O 0.00124 -0.03411 -0.34276 30 O -0.00173 0.02274 0.50044 31 O -0.45153 -0.00005 -0.69508 32 O 0.45035 0.00008 -0.69627 33 O -0.00877 -0.09231 0.05460 34 O 0.01189 -0.08152 0.51912 35 O -0.01780 -0.00066 -0.02220 36 O 0.02022 -0.00057 -0.01020 37 O -0.00149 0.04948 -0.02324 38 O -0.00308 -0.02817 0.11745 39 O 0.10943 -0.00035 -0.03160 40 O -0.11134 -0.00185 -0.02966 41 O 0.00259 0.30025 0.05075 42 O 0.07117 -0.00511 -0.00490 43 O -0.05694 -0.00296 0.00788 44 O 0.00032 -0.01709 1.38229 45 O 0.00076 0.00002 1.37633 46 O 0.00012 0.01833 1.38229 47 Ru 0.00008 0.01173 1.69986 48 Ru 0.00200 0.03975 -2.33844 49 Ru 0.00834 0.03574 0.35827 50 Ru -0.00954 -0.02443 -0.38589 51 Ru -0.00039 -0.07740 0.02704 52 Ru 0.00094 -0.14054 0.02965 53 Ru 0.00525 -0.03725 0.05868 54 Ru 0.00251 -0.21352 0.08860 55 Ru 0.00063 0.00016 1.71415 56 Ru 0.00182 -0.03985 -2.34020 57 Ru 0.00510 -0.00087 0.44662 58 Ru -0.00926 0.02867 -0.38603 59 Ru 0.00100 0.00085 -0.02701 60 Ru -0.00015 0.13540 0.02808 61 Ru -0.00407 -0.00287 -2.45085 62 Ru -0.00574 0.20910 0.09700 63 Ru 0.00004 -0.01226 1.69973 64 Ru 0.00193 -0.00057 -2.32097 65 Ru 0.00721 -0.04264 0.35103 66 Ru -0.00598 -0.00012 -0.39300 67 Ru -0.00069 0.07788 0.02528 68 Ru -0.00225 0.00164 -0.03051 69 Ru -0.00117 0.02408 0.05813 70 O 0.01699 0.07636 0.00802 71 O 0.01741 -0.08728 0.01224 72 O -0.06024 0.08984 0.34706 73 Ni 0.00275 -0.00335 0.05180 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203070 0.006966 20.177599 ( 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 -0.006459 0.038382 23.328357 ( 0.0000, 0.0000, 0.0000) 9 O 3.199435 0.005200 22.709392 ( 0.0000, 0.0000, 0.0000) 10 O 1.247701 1.562101 21.408514 ( 0.0000, 0.0000, 0.0000) 11 O 5.154953 1.561588 21.405658 ( 0.0000, 0.0000, 0.0000) 12 O -0.010096 0.088587 25.834765 ( 0.0000, 0.0000, 0.0000) 13 O 4.415295 1.545074 24.650953 ( 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 3.202045 3.107584 20.177907 ( 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 -0.002938 3.107502 23.361800 ( 0.0000, 0.0000, 0.0000) 23 O 3.199001 3.107517 22.721234 ( 0.0000, 0.0000, 0.0000) 24 O 1.248703 4.651204 21.408129 ( 0.0000, 0.0000, 0.0000) 25 O 5.154219 4.651932 21.405190 ( 0.0000, 0.0000, 0.0000) 26 O -0.007449 3.104921 25.757240 ( 0.0000, 0.0000, 0.0000) 27 O 4.412832 4.664990 24.657212 ( 0.0000, 0.0000, 0.0000) 28 O 1.966383 4.668607 24.654471 ( 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 3.202728 6.207280 20.176400 ( 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 -0.006803 6.170005 23.329218 ( 0.0000, 0.0000, 0.0000) 38 O 3.200162 6.207464 22.712155 ( 0.0000, 0.0000, 0.0000) 39 O 1.260462 7.767799 21.411503 ( 0.0000, 0.0000, 0.0000) 40 O 5.142867 7.768008 21.413603 ( 0.0000, 0.0000, 0.0000) 41 O -0.010728 6.121827 25.835252 ( 0.0000, 0.0000, 0.0000) 42 O 4.417695 7.768632 24.612863 ( 0.0000, 0.0000, 0.0000) 43 O 1.961160 7.767637 24.606522 ( 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 0.003334 -0.005806 21.433848 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201567 1.539762 21.462374 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189350 -0.030153 24.866196 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007836 1.498551 24.682720 ( 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 0.003111 3.106885 21.406220 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201884 4.674940 21.463125 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190224 3.105171 24.658403 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008387 4.710740 24.684944 ( 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 0.003389 6.217884 21.434381 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202533 7.769064 21.456310 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.188967 6.240897 24.871585 ( 0.0000, 0.0000, 0.0000) 70 O 3.187967 6.186021 26.567474 ( 0.0000, 0.0000, 0.0000) 71 O 3.184863 0.035147 26.561992 ( 0.0000, 0.0000, 0.0000) 72 O 1.965743 1.543366 24.643120 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.008429 7.768524 24.631971 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:44:40 -2.08 +inf -527.698268 3 1 -0.0003 iter: 2 03:45:35 -1.63 -1.80 -582.726390 35 1 -0.0002 iter: 3 03:46:30 -1.94 -1.30 -525.654820 37 1 -0.0001 iter: 4 03:47:26 -2.57 -2.11 -524.725651 3 1 -0.0001 iter: 5 03:48:21 -2.74 -2.47 -524.554152 3 1 -0.0001 iter: 6 03:49:17 -3.87 -2.67 -524.515409 2 1 -0.0002 iter: 7 03:50:12 -4.09 -3.02 -524.499924 2 1 -0.0002 iter: 8 03:51:07 -4.66 -3.32 -524.499220 2 1 -0.0002 iter: 9 03:52:02 -4.70 -3.39 -524.496532 2 1 -0.0002 iter: 10 03:52:58 -4.98 -3.37 -524.496657 2 1 -0.0002 iter: 11 03:53:53 -5.32 -3.50 -524.495781 2 1 -0.0002 iter: 12 03:54:48 -5.65 -3.50 -524.495880 2 1 -0.0002 iter: 13 03:55:44 -5.77 -3.62 -524.495629 2 1 -0.0002 iter: 14 03:56:39 -5.86 -3.63 -524.496033 2 1 -0.0002 iter: 15 03:57:34 -5.78 -3.72 -524.495536 2 1 -0.0002 iter: 16 03:58:29 -5.75 -3.73 -524.495956 2 1 -0.0001 iter: 17 03:59:25 -5.64 -3.83 -524.495610 2 1 -0.0002 iter: 18 04:00:20 -5.69 -3.94 -524.496122 2 1 -0.0001 iter: 19 04:01:15 -5.95 -3.82 -524.495508 2 1 -0.0000 iter: 20 04:02:11 -6.26 -4.01 -524.495793 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-56.558865, -59.542505, -0.285919) |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, -0.000003) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, -0.000011) 56 Ru ( 0.000000, 0.000000, 0.000005) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000004) 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, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000003) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +387.469198 Potential: -550.950567 External: +0.000000 XC: -384.371647 Entropy (-ST): -0.453274 Local: +23.583860 -------------------------- Free energy: -524.722430 Extrapolated: -524.495793 Dipole-layer corrected work functions: 5.692924, 6.560378 eV Spin contamination: 0.000040 electrons Fermi level: -6.12665 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.20042 0.27129 -6.20041 0.27129 0 341 -6.12610 0.16575 -6.12610 0.16576 0 342 -6.10538 0.13175 -6.10538 0.13175 0 343 -6.07395 0.08615 -6.07396 0.08616 1 340 -6.20128 0.27216 -6.20128 0.27216 1 341 -6.13673 0.18340 -6.13673 0.18340 1 342 -6.11141 0.14145 -6.11141 0.14145 1 343 -6.07078 0.08217 -6.07078 0.08217 No gap Forces in eV/Ang: 0 O 0.00124 0.03215 -0.33786 1 O -0.00192 -0.01831 0.50609 2 O -0.46998 -0.01117 -0.67050 3 O 0.46869 -0.01064 -0.67197 4 O -0.01054 0.04885 0.03915 5 O 0.01149 0.06205 0.51665 6 O -0.00929 0.00961 -0.04433 7 O 0.01215 0.00890 -0.03264 8 O 0.00373 -0.04838 -0.00622 9 O -0.00068 0.02638 0.13685 10 O -0.01042 -0.00447 0.04087 11 O 0.00967 -0.00374 0.04532 12 O -0.00311 -0.28784 0.05462 13 O -0.00406 0.09313 0.26568 14 O 0.00130 -0.00097 -0.30689 15 O -0.00085 -0.00024 0.58000 16 O -0.46989 0.01113 -0.67053 17 O 0.46873 0.01066 -0.67190 18 O 0.00008 -0.00075 0.07799 19 O 0.01375 -0.00602 0.05051 20 O -0.00842 -0.01263 -0.04590 21 O 0.01108 -0.01179 -0.03456 22 O -0.01018 0.00101 0.07660 23 O 0.00317 0.00556 -0.36655 24 O -0.01214 0.00641 0.03668 25 O 0.01013 0.00460 0.04415 26 O 0.01785 0.00193 -0.19916 27 O 0.00482 -0.08320 0.28331 28 O -0.01234 -0.09803 0.23612 29 O 0.00121 -0.03440 -0.33800 30 O -0.00163 0.01953 0.50711 31 O -0.45318 -0.00002 -0.68625 32 O 0.45204 0.00010 -0.68748 33 O -0.01016 -0.05416 0.04450 34 O 0.01153 -0.07689 0.51729 35 O -0.02194 -0.00083 -0.01694 36 O 0.02441 -0.00074 -0.00552 37 O -0.00153 0.04038 -0.00946 38 O -0.00185 -0.02053 0.11351 39 O 0.08462 -0.00026 -0.03742 40 O -0.08562 -0.00108 -0.02873 41 O 0.00247 0.28949 0.05575 42 O 0.05949 -0.00647 -0.01553 43 O -0.04258 -0.00336 0.00356 44 O 0.00040 -0.01743 1.37955 45 O 0.00077 0.00012 1.37684 46 O 0.00017 0.01864 1.37970 47 Ru 0.00009 0.01242 1.71688 48 Ru 0.00195 0.03672 -2.32659 49 Ru 0.00808 0.03717 0.34715 50 Ru -0.00962 -0.02510 -0.38939 51 Ru -0.00072 -0.05040 0.01390 52 Ru 0.00142 -0.12841 -0.06131 53 Ru 0.00463 -0.07167 0.07685 54 Ru 0.00104 -0.14461 0.11053 55 Ru 0.00064 0.00015 1.73283 56 Ru 0.00184 -0.03692 -2.32828 57 Ru 0.00521 -0.00096 0.45730 58 Ru -0.00936 0.02918 -0.38963 59 Ru 0.00025 0.00058 0.00626 60 Ru 0.00031 0.12461 -0.06270 61 Ru -0.00534 0.00042 -1.78975 62 Ru -0.00459 0.14035 0.11550 63 Ru 0.00005 -0.01295 1.71673 64 Ru 0.00185 -0.00050 -2.31360 65 Ru 0.00698 -0.04390 0.34069 66 Ru -0.00614 -0.00002 -0.39647 67 Ru -0.00081 0.05051 0.01271 68 Ru -0.00220 0.00208 -0.01448 69 Ru -0.00101 0.06034 0.07565 70 O 0.01598 0.07834 0.02480 71 O 0.01706 -0.08683 0.02878 72 O -0.02385 0.07281 0.22810 73 Ni 0.00346 -0.00310 0.04323 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202854 0.008264 20.178504 ( 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 -0.006381 0.037363 23.328155 ( 0.0000, 0.0000, 0.0000) 9 O 3.199420 0.005900 22.712304 ( 0.0000, 0.0000, 0.0000) 10 O 1.247504 1.562017 21.409344 ( 0.0000, 0.0000, 0.0000) 11 O 5.155137 1.561521 21.406596 ( 0.0000, 0.0000, 0.0000) 12 O -0.010136 0.082230 25.835959 ( 0.0000, 0.0000, 0.0000) 13 O 4.415431 1.547143 24.657017 ( 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 3.202058 3.107575 20.179410 ( 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 -0.003138 3.107520 23.363681 ( 0.0000, 0.0000, 0.0000) 23 O 3.199059 3.107655 22.715138 ( 0.0000, 0.0000, 0.0000) 24 O 1.248472 4.651335 21.408867 ( 0.0000, 0.0000, 0.0000) 25 O 5.154412 4.652016 21.406097 ( 0.0000, 0.0000, 0.0000) 26 O -0.007125 3.104960 25.752840 ( 0.0000, 0.0000, 0.0000) 27 O 4.413122 4.663164 24.663765 ( 0.0000, 0.0000, 0.0000) 28 O 1.965925 4.666458 24.659945 ( 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 3.202518 6.205866 20.177433 ( 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 -0.006835 6.170840 23.328945 ( 0.0000, 0.0000, 0.0000) 38 O 3.200117 6.206889 22.714574 ( 0.0000, 0.0000, 0.0000) 39 O 1.262388 7.767793 21.410719 ( 0.0000, 0.0000, 0.0000) 40 O 5.140910 7.767983 21.412972 ( 0.0000, 0.0000, 0.0000) 41 O -0.010679 6.128209 25.836481 ( 0.0000, 0.0000, 0.0000) 42 O 4.419126 7.768503 24.612592 ( 0.0000, 0.0000, 0.0000) 43 O 1.960075 7.767569 24.606632 ( 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 0.003320 -0.006947 21.434185 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201595 1.536716 21.461287 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189451 -0.031496 24.867290 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007807 1.495400 24.684996 ( 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 0.003119 3.106898 21.406126 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201889 4.677894 21.462011 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190076 3.105128 24.618403 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008491 4.713802 24.687332 ( 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 0.003374 6.219026 21.434691 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202488 7.769105 21.455984 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.188947 6.241990 24.872647 ( 0.0000, 0.0000, 0.0000) 70 O 3.188315 6.187668 26.568497 ( 0.0000, 0.0000, 0.0000) 71 O 3.185231 0.033320 26.563096 ( 0.0000, 0.0000, 0.0000) 72 O 1.965076 1.545077 24.648537 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.008357 7.768457 24.632946 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:04:36 -2.08 +inf -527.174325 3 1 -0.0000 iter: 2 04:05:31 -1.73 -1.84 -571.228373 37 1 +0.0000 iter: 3 04:06:26 -2.02 -1.33 -525.363281 5 1 -0.0000 iter: 4 04:07:21 -2.66 -2.18 -524.726052 3 1 +0.0000 iter: 5 04:08:16 -2.88 -2.55 -524.607436 3 1 +0.0000 iter: 6 04:09:11 -4.00 -2.80 -524.595952 2 1 +0.0000 iter: 7 04:10:07 -4.03 -3.03 -524.583287 2 1 +0.0000 iter: 8 04:11:02 -4.54 -3.09 -524.578675 2 1 +0.0000 iter: 9 04:11:57 -4.68 -3.39 -524.576577 2 1 +0.0000 iter: 10 04:12:52 -4.87 -3.41 -524.576585 2 1 +0.0000 iter: 11 04:13:47 -5.43 -3.53 -524.575888 2 1 +0.0000 iter: 12 04:14:43 -5.77 -3.53 -524.576181 2 1 +0.0000 iter: 13 04:15:38 -5.91 -3.63 -524.575843 2 1 +0.0000 iter: 14 04:16:33 -5.96 -3.64 -524.576050 2 1 +0.0000 iter: 15 04:17:28 -5.83 -3.72 -524.575678 2 1 +0.0000 iter: 16 04:18:23 -5.75 -3.72 -524.576191 2 1 +0.0000 iter: 17 04:19:19 -5.82 -3.79 -524.575703 2 1 +0.0000 iter: 18 04:20:14 -5.76 -3.93 -524.576074 2 1 +0.0000 iter: 19 04:21:09 -5.87 -3.86 -524.575631 2 1 +0.0000 iter: 20 04:22:04 -6.16 -4.01 -524.575952 2 1 +0.0000 Converged after 20 iterations. Dipole moment: (-56.570741, -59.101881, -0.290482) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000005) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000002) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, -0.000005) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000008) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.918320 Potential: -552.204699 External: +0.000000 XC: -384.646013 Entropy (-ST): -0.452576 Local: +23.582727 -------------------------- Free energy: -524.802240 Extrapolated: -524.575952 Dipole-layer corrected work functions: 5.692135, 6.573431 eV Spin contamination: 0.000024 electrons Fermi level: -6.13278 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.20745 0.27220 -6.20745 0.27220 0 341 -6.13253 0.16624 -6.13252 0.16624 0 342 -6.11057 0.13025 -6.11057 0.13025 0 343 -6.08131 0.08774 -6.08132 0.08774 1 340 -6.20862 0.27335 -6.20862 0.27335 1 341 -6.14308 0.18377 -6.14308 0.18377 1 342 -6.11771 0.14174 -6.11771 0.14174 1 343 -6.07532 0.08021 -6.07532 0.08021 No gap Forces in eV/Ang: 0 O 0.00123 0.03144 -0.33694 1 O -0.00176 -0.01495 0.51546 2 O -0.46980 -0.01140 -0.66859 3 O 0.46850 -0.01090 -0.67003 4 O -0.01197 0.00094 0.01690 5 O 0.01107 0.06058 0.51941 6 O -0.01047 0.01153 -0.04215 7 O 0.01334 0.01107 -0.03082 8 O 0.00255 -0.03742 0.02144 9 O -0.00003 0.01712 0.12125 10 O -0.01300 -0.01136 0.03555 11 O 0.01056 -0.01104 0.03651 12 O -0.00686 -0.25413 0.04880 13 O -0.04228 0.09493 0.16753 14 O 0.00128 -0.00093 -0.30843 15 O -0.00084 -0.00012 0.57629 16 O -0.46974 0.01135 -0.66858 17 O 0.46856 0.01089 -0.66993 18 O -0.00337 -0.00108 0.04458 19 O 0.01377 -0.00610 0.05724 20 O -0.00967 -0.01452 -0.04372 21 O 0.01235 -0.01393 -0.03273 22 O -0.01427 0.00012 0.05074 23 O 0.00324 0.00290 -0.53978 24 O -0.01494 0.01228 0.03243 25 O 0.01177 0.01179 0.03635 26 O 0.03005 0.00059 -0.11712 27 O -0.01811 -0.07560 0.14770 28 O 0.02381 -0.09678 0.13894 29 O 0.00119 -0.03370 -0.33707 30 O -0.00148 0.01597 0.51615 31 O -0.45270 0.00001 -0.68350 32 O 0.45161 0.00012 -0.68473 33 O -0.01109 -0.00425 0.01999 34 O 0.01113 -0.07522 0.51964 35 O -0.02377 -0.00096 -0.01170 36 O 0.02627 -0.00089 -0.00100 37 O -0.00082 0.03345 0.01792 38 O -0.00150 -0.01362 0.10361 39 O 0.05835 -0.00024 -0.03839 40 O -0.06011 -0.00042 -0.02918 41 O -0.00373 0.24863 0.04912 42 O 0.04033 -0.00689 -0.02804 43 O -0.02199 -0.00418 -0.00208 44 O 0.00042 -0.01756 1.37796 45 O 0.00074 0.00021 1.37905 46 O 0.00017 0.01875 1.37828 47 Ru 0.00011 0.01297 1.71946 48 Ru 0.00192 0.03371 -2.32092 49 Ru 0.00762 0.03705 0.33907 50 Ru -0.00977 -0.02548 -0.38634 51 Ru -0.00080 -0.02942 0.00207 52 Ru 0.00113 -0.10776 -0.12101 53 Ru 0.00299 -0.07525 0.11986 54 Ru -0.00260 -0.09721 0.14642 55 Ru 0.00066 0.00015 1.73620 56 Ru 0.00183 -0.03401 -2.32248 57 Ru 0.00526 -0.00105 0.46652 58 Ru -0.00948 0.02943 -0.38662 59 Ru -0.00054 0.00012 0.03625 60 Ru 0.00009 0.10580 -0.12371 61 Ru -0.00162 0.00343 -1.15077 62 Ru -0.00197 0.09603 0.15032 63 Ru 0.00006 -0.01352 1.71929 64 Ru 0.00174 -0.00042 -2.31268 65 Ru 0.00655 -0.04362 0.33333 66 Ru -0.00624 0.00006 -0.39622 67 Ru -0.00062 0.02967 0.00112 68 Ru -0.00199 0.00204 0.00054 69 Ru 0.00058 0.06329 0.11896 70 O 0.01594 0.07521 0.01002 71 O 0.01627 -0.08529 0.01672 72 O 0.01186 0.06292 0.12874 73 Ni 0.00434 -0.00310 0.03499 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202546 0.009086 20.179223 ( 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 -0.006303 0.036275 23.328413 ( 0.0000, 0.0000, 0.0000) 9 O 3.199414 0.006650 22.715725 ( 0.0000, 0.0000, 0.0000) 10 O 1.247205 1.561775 21.410290 ( 0.0000, 0.0000, 0.0000) 11 O 5.155385 1.561294 21.407616 ( 0.0000, 0.0000, 0.0000) 12 O -0.010267 0.074564 25.837447 ( 0.0000, 0.0000, 0.0000) 13 O 4.414922 1.549907 24.663181 ( 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 3.202006 3.107559 20.180630 ( 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 -0.003472 3.107526 23.365742 ( 0.0000, 0.0000, 0.0000) 23 O 3.199135 3.107790 22.703968 ( 0.0000, 0.0000, 0.0000) 24 O 1.248124 4.651620 21.409717 ( 0.0000, 0.0000, 0.0000) 25 O 5.154686 4.652264 21.407098 ( 0.0000, 0.0000, 0.0000) 26 O -0.006460 3.104985 25.748752 ( 0.0000, 0.0000, 0.0000) 27 O 4.413135 4.660921 24.669769 ( 0.0000, 0.0000, 0.0000) 28 O 1.965980 4.663664 24.665353 ( 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 3.202230 6.204937 20.178277 ( 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 -0.006864 6.171764 23.329106 ( 0.0000, 0.0000, 0.0000) 38 O 3.200065 6.206257 22.717470 ( 0.0000, 0.0000, 0.0000) 39 O 1.264413 7.767786 21.409681 ( 0.0000, 0.0000, 0.0000) 40 O 5.138827 7.767965 21.412126 ( 0.0000, 0.0000, 0.0000) 41 O -0.010747 6.135767 25.837999 ( 0.0000, 0.0000, 0.0000) 42 O 4.420659 7.768330 24.612020 ( 0.0000, 0.0000, 0.0000) 43 O 1.959016 7.767464 24.606688 ( 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 0.003301 -0.008065 21.434459 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201624 1.533003 21.458891 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189552 -0.033155 24.869269 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007843 1.492177 24.688510 ( 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 0.003114 3.106906 21.406550 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201889 4.681513 21.459552 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189960 3.105114 24.578404 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008579 4.716969 24.690977 ( 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 0.003358 6.220148 21.434935 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202433 7.769159 21.455895 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.188953 6.243310 24.874591 ( 0.0000, 0.0000, 0.0000) 70 O 3.188769 6.189738 26.569764 ( 0.0000, 0.0000, 0.0000) 71 O 3.185693 0.030986 26.564522 ( 0.0000, 0.0000, 0.0000) 72 O 1.964850 1.547143 24.653827 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.008246 7.768369 24.634036 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:24:29 -2.01 +inf -529.689057 3 1 +0.0000 iter: 2 04:25:24 -1.44 -1.70 -610.732801 36 1 +0.0000 iter: 3 04:26:20 -1.76 -1.24 -526.533834 37 1 +0.0000 iter: 4 04:27:15 -2.32 -2.02 -525.043168 3 1 +0.0000 iter: 5 04:28:10 -2.42 -2.35 -524.846089 3 1 +0.0000 iter: 6 04:29:05 -3.44 -2.40 -524.655256 2 1 +0.0000 iter: 7 04:30:00 -3.80 -2.99 -524.640391 2 1 +0.0000 iter: 8 04:30:56 -4.03 -3.22 -524.636775 2 1 +0.0000 iter: 9 04:31:51 -4.29 -3.29 -524.635707 2 1 +0.0000 iter: 10 04:32:46 -4.72 -3.17 -524.643541 2 1 +0.0000 iter: 11 04:33:42 -4.70 -3.11 -524.632531 2 1 +0.0000 iter: 12 04:34:37 -4.92 -3.48 -524.632232 2 1 +0.0001 iter: 13 04:35:32 -5.09 -3.53 -524.631690 2 1 +0.0000 iter: 14 04:36:28 -5.62 -3.56 -524.632832 2 1 +0.0000 iter: 15 04:37:23 -5.75 -3.52 -524.631861 2 1 +0.0001 iter: 16 04:38:18 -5.67 -3.64 -524.631833 2 1 +0.0001 iter: 17 04:39:13 -5.51 -3.73 -524.631573 2 1 +0.0001 iter: 18 04:40:09 -5.88 -3.77 -524.633612 2 1 +0.0000 iter: 19 04:41:04 -5.79 -3.52 -524.631521 2 1 +0.0000 iter: 20 04:41:59 -5.72 -3.92 -524.631427 2 1 +0.0000 iter: 21 04:42:55 -5.93 -3.98 -524.631250 2 1 +0.0000 iter: 22 04:43:50 -6.19 -3.99 -524.632364 2 1 +0.0000 iter: 23 04:44:45 -6.51 -3.72 -524.631281 2 1 +0.0000 iter: 24 04:45:40 -6.72 -4.03 -524.631329 2 1 +0.0000 Converged after 24 iterations. Dipole moment: (-56.582659, -58.482301, -0.292626) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000010) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 Ru ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000004) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.949477 Potential: -553.059845 External: +0.000000 XC: -384.863923 Entropy (-ST): -0.452933 Local: +23.569429 -------------------------- Free energy: -524.857796 Extrapolated: -524.631329 Dipole-layer corrected work functions: 5.692572, 6.580373 eV Spin contamination: 0.000008 electrons Fermi level: -6.13647 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21110 0.27215 -6.21110 0.27215 0 341 -6.13757 0.16850 -6.13757 0.16850 0 342 -6.11373 0.12940 -6.11373 0.12940 0 343 -6.08756 0.09107 -6.08756 0.09107 1 340 -6.21197 0.27302 -6.21197 0.27302 1 341 -6.14643 0.18321 -6.14643 0.18321 1 342 -6.12140 0.14173 -6.12140 0.14173 1 343 -6.07778 0.07872 -6.07778 0.07872 Gap: 0.016 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00125 0.03071 -0.33414 1 O -0.00154 -0.01111 0.52350 2 O -0.47477 -0.01183 -0.66888 3 O 0.47344 -0.01133 -0.67029 4 O -0.01116 -0.06020 -0.01987 5 O 0.01073 0.05878 0.52084 6 O -0.01330 0.01265 -0.03917 7 O 0.01614 0.01242 -0.02830 8 O 0.00113 -0.01054 0.04025 9 O 0.00005 0.00557 0.09587 10 O -0.01481 -0.01934 0.02530 11 O 0.01056 -0.01932 0.02241 12 O 0.00631 -0.18185 0.05390 13 O -0.06428 0.07216 0.04652 14 O 0.00125 -0.00092 -0.30783 15 O -0.00079 0.00004 0.57229 16 O -0.47473 0.01176 -0.66883 17 O 0.47351 0.01131 -0.67016 18 O -0.00578 -0.00150 0.00220 19 O 0.01400 -0.00617 0.07081 20 O -0.01260 -0.01564 -0.04070 21 O 0.01527 -0.01524 -0.03011 22 O -0.01758 -0.00132 0.04154 23 O 0.00615 -0.00188 -0.73767 24 O -0.01678 0.01873 0.02387 25 O 0.01255 0.01919 0.02295 26 O 0.02893 -0.00277 -0.03776 27 O -0.05165 -0.05470 0.00524 28 O 0.05881 -0.07049 0.02005 29 O 0.00119 -0.03296 -0.33424 30 O -0.00129 0.01189 0.52381 31 O -0.45739 0.00005 -0.68333 32 O 0.45634 0.00015 -0.68455 33 O -0.01036 0.05833 -0.01890 34 O 0.01083 -0.07322 0.52072 35 O -0.02465 -0.00107 -0.00815 36 O 0.02709 -0.00102 0.00186 37 O 0.00100 0.01210 0.03575 38 O -0.00236 -0.00660 0.09137 39 O 0.02158 0.00010 -0.02886 40 O -0.03021 -0.00016 -0.02881 41 O -0.00404 0.19187 0.05467 42 O 0.00851 -0.00667 -0.02830 43 O 0.00758 -0.00592 0.00292 44 O 0.00047 -0.01708 1.36291 45 O 0.00074 0.00031 1.36774 46 O 0.00020 0.01822 1.36342 47 Ru 0.00014 0.01341 1.73155 48 Ru 0.00188 0.03019 -2.32773 49 Ru 0.00692 0.03538 0.32611 50 Ru -0.00994 -0.02506 -0.38458 51 Ru -0.00085 -0.00718 -0.00431 52 Ru -0.00025 -0.08361 -0.16436 53 Ru 0.00179 -0.06438 0.10831 54 Ru -0.00501 -0.04696 0.14155 55 Ru 0.00068 0.00015 1.74865 56 Ru 0.00181 -0.03062 -2.32915 57 Ru 0.00515 -0.00115 0.46526 58 Ru -0.00959 0.02892 -0.38490 59 Ru -0.00148 -0.00036 0.06192 60 Ru -0.00055 0.08327 -0.16842 61 Ru 0.01395 0.01465 -0.51148 62 Ru 0.00289 0.04752 0.14187 63 Ru 0.00007 -0.01397 1.73134 64 Ru 0.00159 -0.00032 -2.32373 65 Ru 0.00591 -0.04178 0.32118 66 Ru -0.00625 0.00011 -0.39773 67 Ru -0.00076 0.00748 -0.00546 68 Ru -0.00214 0.00116 0.01271 69 Ru 0.00395 0.05265 0.10342 70 O 0.01490 0.06697 0.02249 71 O 0.01569 -0.07812 0.02740 72 O 0.05548 0.05633 0.04199 73 Ni 0.00515 -0.00299 0.02630 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202137 0.008798 20.179323 ( 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 -0.006233 0.035423 23.329229 ( 0.0000, 0.0000, 0.0000) 9 O 3.199407 0.007423 22.719807 ( 0.0000, 0.0000, 0.0000) 10 O 1.246751 1.561246 21.411335 ( 0.0000, 0.0000, 0.0000) 11 O 5.155724 1.560778 21.408671 ( 0.0000, 0.0000, 0.0000) 12 O -0.010153 0.065628 25.839648 ( 0.0000, 0.0000, 0.0000) 13 O 4.413702 1.553235 24.668920 ( 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 3.201874 3.107529 20.181232 ( 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 -0.004013 3.107499 23.368434 ( 0.0000, 0.0000, 0.0000) 23 O 3.199306 3.107869 22.683832 ( 0.0000, 0.0000, 0.0000) 24 O 1.247602 4.652172 21.410671 ( 0.0000, 0.0000, 0.0000) 25 O 5.155080 4.652787 21.408143 ( 0.0000, 0.0000, 0.0000) 26 O -0.005544 3.104940 25.745063 ( 0.0000, 0.0000, 0.0000) 27 O 4.412414 4.658301 24.674685 ( 0.0000, 0.0000, 0.0000) 28 O 1.966867 4.660388 24.670089 ( 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 3.201850 6.205118 20.178501 ( 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 -0.006861 6.172520 23.329763 ( 0.0000, 0.0000, 0.0000) 38 O 3.199973 6.205539 22.721141 ( 0.0000, 0.0000, 0.0000) 39 O 1.266353 7.767784 21.408465 ( 0.0000, 0.0000, 0.0000) 40 O 5.136642 7.767949 21.410953 ( 0.0000, 0.0000, 0.0000) 41 O -0.010866 6.144902 25.840254 ( 0.0000, 0.0000, 0.0000) 42 O 4.422050 7.768096 24.611226 ( 0.0000, 0.0000, 0.0000) 43 O 1.958227 7.767279 24.606894 ( 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 0.003274 -0.009100 21.434722 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201632 1.528334 21.454616 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189664 -0.035094 24.871595 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007956 1.488917 24.693197 ( 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 0.003084 3.106904 21.407740 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201872 4.686086 21.455154 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190170 3.105347 24.538405 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008588 4.720198 24.695764 ( 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 0.003334 6.221190 21.435149 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202354 7.769215 21.456101 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.189043 6.244780 24.876780 ( 0.0000, 0.0000, 0.0000) 70 O 3.189375 6.192400 26.571938 ( 0.0000, 0.0000, 0.0000) 71 O 3.186316 0.027934 26.566877 ( 0.0000, 0.0000, 0.0000) 72 O 1.965551 1.549860 24.659147 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.008071 7.768251 24.635322 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:48:06 -2.03 +inf -524.820139 3 1 +0.0000 iter: 2 04:49:01 -2.67 -2.46 -527.338621 3 1 +0.0000 iter: 3 04:49:56 -3.06 -1.92 -524.677040 3 1 +0.0000 iter: 4 04:50:52 -3.76 -3.09 -524.671612 2 1 +0.0000 iter: 5 04:51:47 -4.32 -3.21 -524.670160 2 1 +0.0000 iter: 6 04:52:42 -4.40 -3.29 -524.665776 2 1 +0.0000 iter: 7 04:53:37 -4.82 -3.33 -524.665839 2 1 +0.0000 iter: 8 04:54:32 -5.14 -3.45 -524.664637 2 1 +0.0000 iter: 9 04:55:28 -5.40 -3.47 -524.664597 2 1 +0.0000 iter: 10 04:56:23 -5.59 -3.58 -524.664368 2 1 +0.0000 iter: 11 04:57:18 -5.92 -3.54 -524.664752 2 1 +0.0000 iter: 12 04:58:13 -6.01 -3.64 -524.664395 2 1 +0.0000 iter: 13 04:59:08 -5.95 -3.63 -524.664487 2 1 +0.0000 iter: 14 05:00:04 -5.96 -3.74 -524.664323 2 1 +0.0000 iter: 15 05:00:59 -5.90 -3.73 -524.665004 2 1 +0.0000 iter: 16 05:01:54 -6.11 -3.76 -524.664393 2 1 +0.0000 iter: 17 05:02:49 -6.02 -3.96 -524.664689 2 1 +0.0000 iter: 18 05:03:44 -5.81 -3.89 -524.664484 2 1 +0.0000 iter: 19 05:04:40 -5.96 -4.00 -524.664868 2 1 +0.0000 iter: 20 05:05:35 -6.30 -3.84 -524.664233 2 1 +0.0000 iter: 21 05:06:30 -6.58 -4.04 -524.664421 2 1 +0.0000 Converged after 21 iterations. Dipole moment: (-56.609187, -57.628556, -0.295769) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000000) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 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, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +391.249067 Potential: -554.214401 External: +0.000000 XC: -385.038399 Entropy (-ST): -0.452368 Local: +23.565496 -------------------------- Free energy: -524.890605 Extrapolated: -524.664421 Dipole-layer corrected work functions: 5.694318, 6.591655 eV Spin contamination: 0.000009 electrons Fermi level: -6.14299 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21882 0.27335 -6.21882 0.27335 0 341 -6.14395 0.16828 -6.14395 0.16828 0 342 -6.11948 0.12819 -6.11948 0.12819 0 343 -6.09547 0.09294 -6.09547 0.09294 1 340 -6.21940 0.27392 -6.21940 0.27392 1 341 -6.15345 0.18404 -6.15345 0.18404 1 342 -6.12833 0.14242 -6.12833 0.14242 1 343 -6.08314 0.07734 -6.08314 0.07734 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00123 0.02959 -0.34073 1 O -0.00124 -0.00664 0.53238 2 O -0.47326 -0.01219 -0.67285 3 O 0.47194 -0.01171 -0.67417 4 O -0.00661 -0.11607 -0.05905 5 O 0.01018 0.05794 0.52670 6 O -0.01381 0.01387 -0.03565 7 O 0.01665 0.01399 -0.02556 8 O 0.00010 0.00059 0.06594 9 O -0.00027 -0.00393 0.05314 10 O -0.01422 -0.02433 0.00769 11 O 0.00827 -0.02486 0.00127 12 O 0.01625 -0.06734 0.04262 13 O -0.06284 0.02023 -0.10921 14 O 0.00117 -0.00094 -0.31675 15 O -0.00069 0.00013 0.56397 16 O -0.47324 0.01212 -0.67279 17 O 0.47202 0.01168 -0.67404 18 O -0.00558 -0.00194 -0.05976 19 O 0.01422 -0.00632 0.09381 20 O -0.01315 -0.01684 -0.03711 21 O 0.01588 -0.01677 -0.02728 22 O -0.01954 -0.00306 0.02580 23 O 0.00315 -0.00216 -0.76536 24 O -0.01587 0.02153 0.00804 25 O 0.01050 0.02283 0.00155 26 O 0.01501 -0.00422 0.04985 27 O -0.07070 -0.01742 -0.13196 28 O 0.07849 -0.01541 -0.11405 29 O 0.00115 -0.03183 -0.34077 30 O -0.00104 0.00725 0.53237 31 O -0.45583 0.00006 -0.68659 32 O 0.45483 0.00015 -0.68773 33 O -0.00662 0.11707 -0.06145 34 O 0.01030 -0.07228 0.52599 35 O -0.02338 -0.00121 -0.00599 36 O 0.02579 -0.00118 0.00293 37 O 0.00301 0.00337 0.06121 38 O -0.00385 -0.00169 0.05774 39 O -0.01933 0.00110 -0.00854 40 O 0.00472 0.00011 -0.02255 41 O 0.01576 0.07705 0.03715 42 O -0.02103 -0.00441 -0.04508 43 O 0.03122 -0.00674 -0.01405 44 O 0.00043 -0.01743 1.36308 45 O 0.00062 0.00040 1.37418 46 O 0.00016 0.01855 1.36371 47 Ru 0.00016 0.01425 1.71402 48 Ru 0.00180 0.02693 -2.32817 49 Ru 0.00634 0.02683 0.30923 50 Ru -0.01021 -0.02360 -0.37565 51 Ru -0.00240 0.00294 -0.00485 52 Ru -0.00275 -0.07338 -0.20843 53 Ru 0.00145 -0.02116 0.13101 54 Ru -0.00312 -0.01122 0.13935 55 Ru 0.00072 0.00013 1.73141 56 Ru 0.00177 -0.02745 -2.32943 57 Ru 0.00494 -0.00131 0.46518 58 Ru -0.00987 0.02740 -0.37612 59 Ru -0.00262 -0.00106 0.08689 60 Ru -0.00210 0.07321 -0.21281 61 Ru -0.00366 0.00296 0.12090 62 Ru 0.00747 0.01881 0.13892 63 Ru 0.00010 -0.01481 1.71379 64 Ru 0.00139 -0.00024 -2.32953 65 Ru 0.00538 -0.03308 0.30518 66 Ru -0.00639 0.00021 -0.39224 67 Ru -0.00232 -0.00250 -0.00651 68 Ru -0.00377 -0.00035 0.03456 69 Ru 0.00674 0.01533 0.12596 70 O 0.01418 0.06234 -0.00685 71 O 0.01604 -0.06734 -0.00518 72 O 0.08370 0.04034 -0.06360 73 Ni 0.00555 -0.00245 0.00363 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201824 0.006927 20.178324 ( 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 -0.006193 0.034977 23.330755 ( 0.0000, 0.0000, 0.0000) 9 O 3.199394 0.007926 22.722799 ( 0.0000, 0.0000, 0.0000) 10 O 1.246294 1.560550 21.411930 ( 0.0000, 0.0000, 0.0000) 11 O 5.156013 1.560081 21.409173 ( 0.0000, 0.0000, 0.0000) 12 O -0.009782 0.059460 25.841685 ( 0.0000, 0.0000, 0.0000) 13 O 4.412322 1.555402 24.670674 ( 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 3.201723 3.107487 20.180164 ( 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 -0.004626 3.107426 23.370784 ( 0.0000, 0.0000, 0.0000) 23 O 3.199429 3.107920 22.661453 ( 0.0000, 0.0000, 0.0000) 24 O 1.247083 4.652835 21.411224 ( 0.0000, 0.0000, 0.0000) 25 O 5.155436 4.653446 21.408636 ( 0.0000, 0.0000, 0.0000) 26 O -0.004879 3.104844 25.743846 ( 0.0000, 0.0000, 0.0000) 27 O 4.411106 4.656563 24.675742 ( 0.0000, 0.0000, 0.0000) 28 O 1.968422 4.658378 24.671294 ( 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 3.201550 6.206957 20.177541 ( 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 -0.006804 6.172957 23.331116 ( 0.0000, 0.0000, 0.0000) 38 O 3.199844 6.204966 22.723993 ( 0.0000, 0.0000, 0.0000) 39 O 1.267207 7.767805 21.407713 ( 0.0000, 0.0000, 0.0000) 40 O 5.135374 7.767944 21.409889 ( 0.0000, 0.0000, 0.0000) 41 O -0.010584 6.151323 25.842211 ( 0.0000, 0.0000, 0.0000) 42 O 4.422650 7.767910 24.610044 ( 0.0000, 0.0000, 0.0000) 43 O 1.958101 7.767064 24.606763 ( 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 0.003213 -0.009800 21.434970 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201577 1.523893 21.449113 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189760 -0.035969 24.874279 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.008054 1.486724 24.697834 ( 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 0.003023 3.106885 21.409669 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201818 4.690439 21.449510 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190089 3.105382 24.516095 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008473 4.722526 24.700468 ( 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 0.003276 6.221898 21.435336 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202239 7.769236 21.456919 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.189214 6.245306 24.879303 ( 0.0000, 0.0000, 0.0000) 70 O 3.189968 6.194939 26.573696 ( 0.0000, 0.0000, 0.0000) 71 O 3.186949 0.025127 26.568747 ( 0.0000, 0.0000, 0.0000) 72 O 1.967134 1.552219 24.661677 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007878 7.768143 24.636050 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:08:56 -2.31 +inf -525.559724 3 1 +0.0000 iter: 2 05:09:51 -2.22 -2.10 -539.468138 4 1 -0.0000 iter: 3 05:10:46 -2.49 -1.56 -524.833926 3 1 -0.0000 iter: 4 05:11:41 -3.12 -2.55 -524.704008 2 1 -0.0000 iter: 5 05:12:37 -3.54 -2.97 -524.685145 2 1 -0.0000 iter: 6 05:13:32 -4.32 -3.36 -524.685273 2 1 -0.0000 iter: 7 05:14:27 -4.60 -3.42 -524.682534 2 1 -0.0000 iter: 8 05:15:22 -5.07 -3.48 -524.682147 2 1 -0.0000 iter: 9 05:16:17 -5.36 -3.59 -524.681644 2 1 -0.0000 iter: 10 05:17:12 -5.52 -3.61 -524.682399 2 1 -0.0000 iter: 11 05:18:08 -6.00 -3.60 -524.681629 2 1 -0.0000 iter: 12 05:19:03 -6.14 -3.73 -524.681765 2 1 -0.0000 iter: 13 05:19:58 -5.94 -3.77 -524.681584 2 1 -0.0000 iter: 14 05:20:53 -6.07 -3.86 -524.681935 2 1 -0.0000 iter: 15 05:21:48 -6.21 -3.82 -524.681457 2 1 -0.0000 iter: 16 05:22:44 -6.06 -3.91 -524.681552 2 1 +0.0000 iter: 17 05:23:39 -6.02 -4.07 -524.681435 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-56.657682, -56.873715, -0.295265) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000004) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000004) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +391.496288 Potential: -554.480705 External: +0.000000 XC: -385.040154 Entropy (-ST): -0.452297 Local: +23.569285 -------------------------- Free energy: -524.907583 Extrapolated: -524.681435 Dipole-layer corrected work functions: 5.697024, 6.592834 eV Spin contamination: 0.000014 electrons Fermi level: -6.14493 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22099 0.27357 -6.22099 0.27357 0 341 -6.14631 0.16897 -6.14631 0.16897 0 342 -6.12193 0.12900 -6.12193 0.12899 0 343 -6.09975 0.09610 -6.09975 0.09610 1 340 -6.22058 0.27317 -6.22058 0.27317 1 341 -6.15506 0.18350 -6.15506 0.18350 1 342 -6.13031 0.14248 -6.13031 0.14248 1 343 -6.08488 0.07710 -6.08488 0.07710 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00124 0.02762 -0.34440 1 O -0.00112 -0.00253 0.53689 2 O -0.47352 -0.01266 -0.67912 3 O 0.47223 -0.01217 -0.68034 4 O -0.00487 -0.09903 -0.04074 5 O 0.01043 0.05808 0.52648 6 O -0.01386 0.01269 -0.03679 7 O 0.01676 0.01284 -0.02708 8 O 0.00307 -0.00759 0.08016 9 O -0.00176 -0.00119 0.04539 10 O -0.02414 -0.04654 -0.00213 11 O 0.01473 -0.04606 -0.01106 12 O 0.00409 -0.11680 0.05573 13 O -0.02856 0.02188 -0.09307 14 O 0.00115 -0.00095 -0.32085 15 O -0.00055 0.00018 0.55143 16 O -0.47352 0.01260 -0.67906 17 O 0.47230 0.01215 -0.68024 18 O -0.00317 -0.00201 -0.14975 19 O 0.01461 -0.00651 0.09907 20 O -0.01326 -0.01570 -0.03812 21 O 0.01603 -0.01571 -0.02866 22 O -0.02178 -0.00357 0.03431 23 O 0.00404 -0.00457 -0.52648 24 O -0.02622 0.04210 -0.00268 25 O 0.01790 0.04268 -0.01132 26 O 0.01269 -0.00210 0.04943 27 O -0.03238 -0.01973 -0.10815 28 O 0.05198 -0.02499 -0.09609 29 O 0.00119 -0.02988 -0.34445 30 O -0.00093 0.00311 0.53697 31 O -0.45597 0.00006 -0.69243 32 O 0.45500 0.00015 -0.69346 33 O -0.00539 0.09868 -0.04283 34 O 0.01062 -0.07244 0.52596 35 O -0.01908 -0.00116 -0.01728 36 O 0.02143 -0.00113 -0.00848 37 O 0.00312 0.01275 0.07328 38 O -0.00371 -0.00424 0.04737 39 O -0.01127 0.00165 -0.00278 40 O -0.00865 -0.00047 -0.02308 41 O 0.02168 0.13995 0.04819 42 O -0.03322 -0.00429 -0.02902 43 O 0.04951 -0.00448 0.00204 44 O 0.00040 -0.01716 1.35795 45 O 0.00060 0.00046 1.37091 46 O 0.00019 0.01822 1.35858 47 Ru 0.00018 0.01470 1.70276 48 Ru 0.00174 0.02382 -2.34177 49 Ru 0.00523 0.01993 0.27185 50 Ru -0.01012 -0.01945 -0.37537 51 Ru -0.00288 0.03030 0.00742 52 Ru -0.00484 -0.01595 -0.18110 53 Ru 0.00100 -0.00306 0.07241 54 Ru 0.00614 0.10177 0.08933 55 Ru 0.00071 0.00012 1.71974 56 Ru 0.00173 -0.02441 -2.34300 57 Ru 0.00448 -0.00131 0.43954 58 Ru -0.00983 0.02311 -0.37589 59 Ru -0.00396 -0.00127 0.10056 60 Ru -0.00418 0.01927 -0.18327 61 Ru -0.00401 0.00278 0.27780 62 Ru 0.00722 -0.09417 0.08121 63 Ru 0.00012 -0.01525 1.70248 64 Ru 0.00120 -0.00017 -2.34608 65 Ru 0.00430 -0.02633 0.26721 66 Ru -0.00616 0.00043 -0.39907 67 Ru -0.00354 -0.03082 0.00645 68 Ru -0.00557 -0.00415 0.03026 69 Ru 0.01164 0.00405 0.07205 70 O 0.01962 0.06120 0.02154 71 O 0.02155 -0.06339 0.02215 72 O 0.04870 0.04211 -0.04557 73 Ni 0.00491 -0.00095 0.01682 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201356 0.003093 20.176542 ( 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 -0.006048 0.034148 23.334320 ( 0.0000, 0.0000, 0.0000) 9 O 3.199325 0.008631 22.727366 ( 0.0000, 0.0000, 0.0000) 10 O 1.245141 1.558513 21.412508 ( 0.0000, 0.0000, 0.0000) 11 O 5.156734 1.558067 21.409444 ( 0.0000, 0.0000, 0.0000) 12 O -0.009386 0.048528 25.845567 ( 0.0000, 0.0000, 0.0000) 13 O 4.410628 1.558686 24.671893 ( 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 3.201507 3.107399 20.174814 ( 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 -0.005834 3.107260 23.374765 ( 0.0000, 0.0000, 0.0000) 23 O 3.199672 3.107885 22.626527 ( 0.0000, 0.0000, 0.0000) 24 O 1.245807 4.654730 21.411726 ( 0.0000, 0.0000, 0.0000) 25 O 5.156312 4.655331 21.408881 ( 0.0000, 0.0000, 0.0000) 26 O -0.003833 3.104709 25.743048 ( 0.0000, 0.0000, 0.0000) 27 O 4.409496 4.653882 24.675871 ( 0.0000, 0.0000, 0.0000) 28 O 1.970879 4.655141 24.671766 ( 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 3.201084 6.210728 20.175785 ( 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 -0.006673 6.173873 23.334302 ( 0.0000, 0.0000, 0.0000) 38 O 3.199610 6.204076 22.728381 ( 0.0000, 0.0000, 0.0000) 39 O 1.268314 7.767869 21.406768 ( 0.0000, 0.0000, 0.0000) 40 O 5.133293 7.767921 21.408063 ( 0.0000, 0.0000, 0.0000) 41 O -0.009757 6.163183 25.845830 ( 0.0000, 0.0000, 0.0000) 42 O 4.422741 7.767597 24.608250 ( 0.0000, 0.0000, 0.0000) 43 O 1.958996 7.766736 24.606888 ( 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 0.003076 -0.009889 21.435690 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201389 1.518399 21.439394 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189902 -0.036715 24.877946 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007944 1.487065 24.704586 ( 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 0.002856 3.106834 21.414077 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201641 4.695912 21.439594 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189917 3.105456 24.492369 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008204 4.722496 24.707069 ( 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 0.003120 6.221977 21.435965 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201964 7.769139 21.458479 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.189715 6.245703 24.882823 ( 0.0000, 0.0000, 0.0000) 70 O 3.191172 6.199327 26.576963 ( 0.0000, 0.0000, 0.0000) 71 O 3.188235 0.020389 26.572153 ( 0.0000, 0.0000, 0.0000) 72 O 1.969464 1.556136 24.664827 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007548 7.768004 24.637480 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:26:04 -2.09 +inf -525.051177 3 1 +0.0000 iter: 2 05:26:59 -2.53 -2.33 -530.497297 3 1 +0.0000 iter: 3 05:27:55 -2.90 -1.67 -524.718357 3 1 +0.0000 iter: 4 05:28:50 -3.69 -2.93 -524.706395 3 1 +0.0000 iter: 5 05:29:45 -4.18 -3.13 -524.702758 2 1 +0.0000 iter: 6 05:30:40 -4.21 -3.24 -524.710929 2 1 +0.0000 iter: 7 05:31:35 -5.09 -3.03 -524.699954 2 1 +0.0000 iter: 8 05:32:31 -5.16 -3.33 -524.699327 2 1 +0.0000 iter: 9 05:33:26 -5.01 -3.42 -524.698079 2 1 +0.0000 iter: 10 05:34:22 -5.20 -3.52 -524.698053 2 1 +0.0000 iter: 11 05:35:17 -5.49 -3.52 -524.699058 2 1 +0.0000 iter: 12 05:36:12 -5.54 -3.24 -524.697170 2 1 -0.0000 iter: 13 05:37:07 -5.47 -3.65 -524.696937 2 1 -0.0000 iter: 14 05:38:03 -5.41 -3.71 -524.696906 2 1 -0.0000 iter: 15 05:38:58 -5.56 -3.78 -524.696712 2 1 -0.0000 iter: 16 05:39:53 -5.88 -3.59 -524.696923 2 1 -0.0000 iter: 17 05:40:49 -5.79 -3.83 -524.696694 2 1 -0.0000 iter: 18 05:41:44 -5.64 -3.96 -524.696743 2 1 -0.0000 iter: 19 05:42:39 -5.85 -3.99 -524.696520 2 1 -0.0000 iter: 20 05:43:34 -6.25 -3.79 -524.696789 2 1 -0.0000 iter: 21 05:44:29 -6.43 -4.00 -524.696711 2 1 -0.0000 iter: 22 05:45:25 -6.35 -4.08 -524.696768 2 1 -0.0000 Converged after 22 iterations. Dipole moment: (-56.748112, -55.525627, -0.299139) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000010) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000005) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +390.302076 Potential: -553.474516 External: +0.000000 XC: -384.849441 Entropy (-ST): -0.452256 Local: +23.551241 -------------------------- Free energy: -524.922896 Extrapolated: -524.696768 Dipole-layer corrected work functions: 5.696735, 6.604296 eV Spin contamination: 0.000004 electrons Fermi level: -6.15052 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22807 0.27502 -6.22807 0.27502 0 341 -6.15004 0.16587 -6.15004 0.16587 0 342 -6.12774 0.12936 -6.12774 0.12936 0 343 -6.10605 0.09708 -6.10605 0.09708 1 340 -6.22690 0.27389 -6.22690 0.27389 1 341 -6.16088 0.18388 -6.16088 0.18388 1 342 -6.13713 0.14449 -6.13713 0.14449 1 343 -6.09165 0.07852 -6.09165 0.07852 No gap Forces in eV/Ang: 0 O 0.00125 0.02818 -0.33963 1 O -0.00088 0.00181 0.54133 2 O -0.47128 -0.01350 -0.68169 3 O 0.47004 -0.01300 -0.68281 4 O 0.00603 -0.12950 -0.06715 5 O 0.01060 0.05816 0.53181 6 O -0.01537 0.00752 -0.03094 7 O 0.01819 0.00800 -0.02169 8 O 0.00763 0.03063 0.05436 9 O -0.00310 0.02409 -0.05278 10 O -0.00473 -0.01540 -0.01875 11 O -0.00347 -0.01453 -0.02846 12 O -0.01922 0.10177 0.02199 13 O 0.00654 -0.05041 -0.12694 14 O 0.00104 -0.00105 -0.31839 15 O -0.00046 0.00010 0.54683 16 O -0.47129 0.01345 -0.68167 17 O 0.47008 0.01298 -0.68275 18 O 0.00802 -0.00288 -0.13464 19 O 0.01557 -0.00705 0.16106 20 O -0.01493 -0.01060 -0.03185 21 O 0.01763 -0.01100 -0.02291 22 O 0.00248 0.00061 0.02180 23 O -0.00484 -0.00737 0.15452 24 O -0.00427 0.00702 -0.01864 25 O -0.00246 0.00788 -0.03023 26 O -0.00176 0.00646 0.16594 27 O 0.00561 0.02509 -0.12392 28 O 0.01186 0.03771 -0.12140 29 O 0.00122 -0.03049 -0.33958 30 O -0.00069 -0.00119 0.54161 31 O -0.45388 0.00007 -0.69507 32 O 0.45300 0.00014 -0.69597 33 O 0.00404 0.12979 -0.07270 34 O 0.01080 -0.07290 0.53036 35 O -0.01230 -0.00118 -0.02157 36 O 0.01436 -0.00111 -0.01318 37 O 0.00207 -0.01981 0.05952 38 O -0.00313 -0.03133 -0.04713 39 O -0.05620 0.00147 0.02991 40 O 0.05061 -0.00049 0.01329 41 O -0.00984 -0.12930 0.02869 42 O -0.03187 0.00308 -0.01456 43 O 0.03257 0.00155 -0.00826 44 O 0.00034 -0.01885 1.36299 45 O 0.00046 0.00047 1.38031 46 O 0.00020 0.01992 1.36359 47 Ru 0.00020 0.01622 1.69833 48 Ru 0.00171 0.02483 -2.33693 49 Ru 0.00455 -0.00003 0.24507 50 Ru -0.00994 -0.01477 -0.36013 51 Ru -0.00824 -0.01546 0.03636 52 Ru -0.00645 -0.00999 -0.15144 53 Ru 0.00985 0.03838 0.07034 54 Ru 0.00921 -0.06969 0.11114 55 Ru 0.00071 0.00010 1.71442 56 Ru 0.00171 -0.02534 -2.33812 57 Ru 0.00393 -0.00128 0.38777 58 Ru -0.00969 0.01853 -0.36104 59 Ru -0.00611 -0.00301 0.07419 60 Ru -0.00647 0.00840 -0.15260 61 Ru 0.01440 0.00640 0.08744 62 Ru 0.01150 0.08111 0.10227 63 Ru 0.00015 -0.01675 1.69801 64 Ru 0.00095 -0.00021 -2.34568 65 Ru 0.00364 -0.00658 0.24000 66 Ru -0.00592 0.00072 -0.38627 67 Ru -0.00784 0.01565 0.03355 68 Ru -0.01082 -0.00284 0.06016 69 Ru 0.01648 -0.03468 0.07177 70 O 0.01409 0.03918 -0.00685 71 O 0.01575 -0.04066 -0.01306 72 O 0.01491 -0.03983 -0.10413 73 Ni 0.00638 0.00204 -0.00269 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201459 0.001383 20.175619 ( 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 -0.005955 0.034623 23.335028 ( 0.0000, 0.0000, 0.0000) 9 O 3.199284 0.008868 22.726366 ( 0.0000, 0.0000, 0.0000) 10 O 1.245092 1.558302 21.412164 ( 0.0000, 0.0000, 0.0000) 11 O 5.156676 1.557866 21.408965 ( 0.0000, 0.0000, 0.0000) 12 O -0.009639 0.050401 25.845761 ( 0.0000, 0.0000, 0.0000) 13 O 4.410790 1.557824 24.669777 ( 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 3.201613 3.107364 20.172827 ( 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 -0.005782 3.107266 23.374904 ( 0.0000, 0.0000, 0.0000) 23 O 3.199605 3.107780 22.629483 ( 0.0000, 0.0000, 0.0000) 24 O 1.245767 4.654828 21.411391 ( 0.0000, 0.0000, 0.0000) 25 O 5.156267 4.655443 21.408381 ( 0.0000, 0.0000, 0.0000) 26 O -0.003903 3.104790 25.745563 ( 0.0000, 0.0000, 0.0000) 27 O 4.409620 4.654386 24.673778 ( 0.0000, 0.0000, 0.0000) 28 O 1.971006 4.655844 24.669785 ( 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 3.201161 6.212452 20.174780 ( 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 -0.006644 6.173550 23.335079 ( 0.0000, 0.0000, 0.0000) 38 O 3.199575 6.203737 22.727497 ( 0.0000, 0.0000, 0.0000) 39 O 1.267433 7.767890 21.407240 ( 0.0000, 0.0000, 0.0000) 40 O 5.134096 7.767917 21.408291 ( 0.0000, 0.0000, 0.0000) 41 O -0.009861 6.160987 25.846100 ( 0.0000, 0.0000, 0.0000) 42 O 4.422192 7.767650 24.608124 ( 0.0000, 0.0000, 0.0000) 43 O 1.959523 7.766766 24.606796 ( 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 0.002972 -0.009963 21.436169 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201301 1.518609 21.437735 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190018 -0.035998 24.878538 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007815 1.486609 24.705599 ( 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 0.002777 3.106795 21.415027 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201555 4.695691 21.437927 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190097 3.105526 24.497309 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008051 4.723105 24.707950 ( 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 0.003020 6.222051 21.436412 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201828 7.769095 21.459282 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.189931 6.245070 24.883445 ( 0.0000, 0.0000, 0.0000) 70 O 3.191322 6.199653 26.576867 ( 0.0000, 0.0000, 0.0000) 71 O 3.188405 0.020074 26.571965 ( 0.0000, 0.0000, 0.0000) 72 O 1.969636 1.555467 24.663063 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007476 7.768039 24.637351 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:47:51 -3.39 +inf -525.007558 3 1 -0.0000 iter: 2 05:48:46 -2.74 -2.32 -530.200049 3 1 -0.0000 iter: 3 05:49:41 -2.95 -1.75 -524.747403 3 1 -0.0000 iter: 4 05:50:37 -3.64 -2.80 -524.709875 2 1 -0.0000 iter: 5 05:51:32 -4.04 -3.18 -524.700827 2 1 -0.0000 iter: 6 05:52:27 -4.62 -3.70 -524.700302 2 1 -0.0000 iter: 7 05:53:22 -5.35 -3.85 -524.700952 2 1 -0.0000 iter: 8 05:54:17 -5.39 -3.69 -524.699685 2 1 -0.0000 iter: 9 05:55:12 -5.98 -3.87 -524.699908 2 1 -0.0000 iter: 10 05:56:07 -6.45 -4.07 -524.699866 2 1 -0.0000 Converged after 10 iterations. Dipole moment: (-56.734676, -55.582639, -0.296149) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000011) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000010) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +390.130426 Potential: -553.308989 External: +0.000000 XC: -384.841306 Entropy (-ST): -0.452060 Local: +23.546034 -------------------------- Free energy: -524.925896 Extrapolated: -524.699866 Dipole-layer corrected work functions: 5.698839, 6.597328 eV Spin contamination: 0.000011 electrons Fermi level: -6.14808 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22592 0.27529 -6.22592 0.27530 0 341 -6.14791 0.16638 -6.14791 0.16638 0 342 -6.12489 0.12869 -6.12489 0.12869 0 343 -6.10312 0.09640 -6.10312 0.09640 1 340 -6.22456 0.27398 -6.22456 0.27398 1 341 -6.15822 0.18350 -6.15822 0.18350 1 342 -6.13467 0.14444 -6.13467 0.14444 1 343 -6.08976 0.07917 -6.08976 0.07917 No gap Forces in eV/Ang: 0 O 0.00134 0.02662 -0.34311 1 O -0.00118 0.00317 0.52938 2 O -0.47165 -0.01315 -0.68846 3 O 0.47042 -0.01264 -0.68966 4 O 0.00694 -0.15442 -0.10552 5 O 0.01138 0.05655 0.52537 6 O -0.01189 0.00945 -0.03832 7 O 0.01440 0.00965 -0.02844 8 O 0.00842 -0.00845 0.09432 9 O -0.00350 -0.02465 -0.06313 10 O -0.01961 -0.03327 -0.01447 11 O 0.00907 -0.02928 -0.02290 12 O -0.01659 0.00059 0.04839 13 O -0.01653 -0.03876 -0.11137 14 O 0.00103 -0.00105 -0.31554 15 O -0.00065 0.00008 0.52786 16 O -0.47165 0.01310 -0.68840 17 O 0.47045 0.01261 -0.68956 18 O 0.00636 -0.00385 -0.21983 19 O 0.01601 -0.00706 0.10079 20 O -0.01130 -0.01261 -0.03953 21 O 0.01369 -0.01273 -0.02998 22 O -0.00828 -0.00156 0.01520 23 O -0.00014 -0.00832 -0.21258 24 O -0.01949 0.02003 -0.01243 25 O 0.01220 0.01953 -0.02419 26 O 0.01029 0.00023 0.15381 27 O -0.01785 0.01610 -0.12131 28 O 0.05536 0.01799 -0.11026 29 O 0.00133 -0.02900 -0.34322 30 O -0.00097 -0.00249 0.52952 31 O -0.45487 0.00007 -0.70183 32 O 0.45401 0.00013 -0.70277 33 O 0.00465 0.15692 -0.11060 34 O 0.01165 -0.07152 0.52514 35 O -0.01336 -0.00108 -0.02648 36 O 0.01516 -0.00100 -0.01759 37 O 0.00161 0.01547 0.10414 38 O -0.00457 0.01055 -0.05227 39 O -0.05301 0.00159 0.02361 40 O 0.04039 -0.00183 0.00167 41 O -0.00155 -0.01484 0.04732 42 O -0.04880 -0.00335 -0.00309 43 O 0.05049 -0.00063 0.00811 44 O 0.00037 -0.01804 1.37472 45 O 0.00054 0.00038 1.38767 46 O 0.00021 0.01919 1.37532 47 Ru 0.00022 0.01545 1.68254 48 Ru 0.00179 0.02525 -2.34326 49 Ru 0.00450 -0.00795 0.25184 50 Ru -0.00919 -0.00647 -0.36378 51 Ru -0.00339 0.01632 0.00396 52 Ru -0.00196 0.08774 -0.06415 53 Ru 0.00916 -0.01133 0.00287 54 Ru 0.00341 0.03166 0.01988 55 Ru 0.00067 0.00013 1.69803 56 Ru 0.00178 -0.02565 -2.34446 57 Ru 0.00428 -0.00159 0.40223 58 Ru -0.00901 0.00993 -0.36440 59 Ru -0.00805 0.00029 0.07931 60 Ru -0.00354 -0.08880 -0.05992 61 Ru 0.00428 0.00207 0.10905 62 Ru 0.00690 -0.02148 -0.00011 63 Ru 0.00018 -0.01599 1.68224 64 Ru 0.00110 -0.00031 -2.35069 65 Ru 0.00348 0.00153 0.24624 66 Ru -0.00527 0.00085 -0.38555 67 Ru -0.00395 -0.01840 0.00335 68 Ru -0.00464 -0.00162 -0.03508 69 Ru 0.01014 0.01503 -0.00528 70 O 0.02073 0.07678 0.03868 71 O 0.02383 -0.07591 0.02953 72 O 0.05496 -0.00951 -0.06364 73 Ni 0.00630 -0.00035 0.02643 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202246 -0.022046 20.162277 ( 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 -0.004724 0.037892 23.347294 ( 0.0000, 0.0000, 0.0000) 9 O 3.198747 0.010770 22.718962 ( 0.0000, 0.0000, 0.0000) 10 O 1.243112 1.553774 21.409108 ( 0.0000, 0.0000, 0.0000) 11 O 5.157015 1.553593 21.404200 ( 0.0000, 0.0000, 0.0000) 12 O -0.012129 0.058092 25.852325 ( 0.0000, 0.0000, 0.0000) 13 O 4.410316 1.551594 24.648837 ( 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 3.202610 3.106853 20.143577 ( 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 -0.006540 3.107134 23.380106 ( 0.0000, 0.0000, 0.0000) 23 O 3.199190 3.106562 22.620670 ( 0.0000, 0.0000, 0.0000) 24 O 1.243780 4.657786 21.408431 ( 0.0000, 0.0000, 0.0000) 25 O 5.156945 4.658489 21.403365 ( 0.0000, 0.0000, 0.0000) 26 O -0.003312 3.105414 25.772380 ( 0.0000, 0.0000, 0.0000) 27 O 4.408862 4.657164 24.651773 ( 0.0000, 0.0000, 0.0000) 28 O 1.975952 4.660004 24.649439 ( 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 3.201639 6.236052 20.160568 ( 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 -0.006228 6.171930 23.348024 ( 0.0000, 0.0000, 0.0000) 38 O 3.198909 6.200286 22.721345 ( 0.0000, 0.0000, 0.0000) 39 O 1.258789 7.768174 21.411452 ( 0.0000, 0.0000, 0.0000) 40 O 5.140864 7.767800 21.408896 ( 0.0000, 0.0000, 0.0000) 41 O -0.010276 6.150549 25.853120 ( 0.0000, 0.0000, 0.0000) 42 O 4.415965 7.767758 24.605482 ( 0.0000, 0.0000, 0.0000) 43 O 1.966365 7.766749 24.606362 ( 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 0.001825 -0.010391 21.441163 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200316 1.518564 21.413276 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191497 -0.030626 24.886477 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006505 1.483098 24.720743 ( 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 0.001662 3.106421 21.429462 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200540 4.695546 21.413381 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191721 3.106250 24.521302 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.006258 4.728571 24.721139 ( 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 0.001876 6.222403 21.441015 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200255 7.768588 21.466343 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192574 6.240248 24.891206 ( 0.0000, 0.0000, 0.0000) 70 O 3.194335 6.208811 26.580424 ( 0.0000, 0.0000, 0.0000) 71 O 3.191764 0.010739 26.574493 ( 0.0000, 0.0000, 0.0000) 72 O 1.974915 1.552446 24.648402 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006347 7.768215 24.638305 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:58:33 -1.55 +inf -528.927218 3 1 -0.0000 iter: 2 05:59:29 -1.45 -1.73 -595.380270 35 1 -0.0000 iter: 3 06:00:24 -1.74 -1.28 -526.333498 37 1 -0.0000 iter: 4 06:01:19 -2.35 -2.05 -525.035623 3 1 -0.0000 iter: 5 06:02:14 -2.54 -2.34 -524.763352 3 1 -0.0000 iter: 6 06:03:09 -3.59 -2.56 -524.711422 2 1 -0.0000 iter: 7 06:04:04 -3.65 -2.75 -524.686375 2 1 -0.0000 iter: 8 06:04:59 -4.08 -2.87 -524.678945 2 1 -0.0000 iter: 9 06:05:55 -4.28 -3.02 -524.674712 2 1 -0.0000 iter: 10 06:06:50 -4.57 -3.06 -524.675397 2 1 -0.0000 iter: 11 06:07:45 -4.88 -3.07 -524.672448 2 1 -0.0000 iter: 12 06:08:40 -5.08 -3.16 -524.674550 2 1 -0.0000 iter: 13 06:09:35 -4.99 -3.09 -524.671059 2 1 -0.0000 iter: 14 06:10:30 -5.03 -3.21 -524.672163 2 1 -0.0000 iter: 15 06:11:26 -4.82 -3.18 -524.668896 2 1 -0.0000 iter: 16 06:12:21 -4.94 -3.41 -524.669859 2 1 -0.0000 iter: 17 06:13:16 -5.01 -3.36 -524.668348 2 1 -0.0000 iter: 18 06:14:11 -5.10 -3.53 -524.668648 2 1 -0.0000 iter: 19 06:15:07 -5.26 -3.58 -524.668232 2 1 -0.0000 iter: 20 06:16:02 -5.38 -3.50 -524.668258 2 1 -0.0001 iter: 21 06:16:57 -5.62 -3.64 -524.668117 2 1 -0.0000 iter: 22 06:17:52 -5.72 -3.54 -524.668122 2 1 -0.0001 iter: 23 06:18:48 -6.10 -3.64 -524.668059 2 1 -0.0001 iter: 24 06:19:44 -6.21 -3.60 -524.668209 2 1 -0.0001 iter: 25 06:20:39 -6.48 -3.70 -524.668103 2 1 -0.0001 iter: 26 06:21:34 -6.65 -3.67 -524.668148 2 1 -0.0001 iter: 27 06:22:29 -6.69 -3.71 -524.668061 2 1 -0.0001 iter: 28 06:23:25 -6.88 -3.67 -524.668101 2 1 -0.0001 iter: 29 06:24:20 -6.88 -3.71 -524.668021 2 1 -0.0001 iter: 30 06:25:15 -6.53 -3.68 -524.668061 2 1 -0.0002 iter: 31 06:26:10 -6.55 -3.75 -524.667982 2 1 -0.0002 iter: 32 06:27:06 -6.37 -3.73 -524.668205 2 1 -0.0002 iter: 33 06:28:01 -6.25 -3.84 -524.667971 2 1 -0.0002 iter: 34 06:28:56 -6.14 -3.84 -524.668146 2 1 -0.0002 iter: 35 06:29:52 -5.92 -3.88 -524.667970 2 1 -0.0002 iter: 36 06:30:47 -6.03 -3.94 -524.668194 2 1 -0.0003 iter: 37 06:31:42 -6.28 -3.86 -524.667879 2 1 -0.0003 iter: 38 06:32:37 -6.50 -3.95 -524.668019 2 1 -0.0003 iter: 39 06:33:32 -6.50 -3.93 -524.667973 2 1 -0.0003 iter: 40 06:34:28 -6.56 -3.94 -524.668080 1 1 -0.0004 iter: 41 06:35:24 -6.98 -3.91 -524.667894 2 1 -0.0003 iter: 42 06:36:19 -7.11 -3.95 -524.668008 2 1 -0.0004 iter: 43 06:37:14 -6.98 -3.94 -524.667993 1 1 -0.0002 iter: 44 06:38:09 -7.00 -3.95 -524.668070 2 1 -0.0004 iter: 45 06:39:04 -7.24 -3.93 -524.667903 2 1 -0.0001 iter: 46 06:39:59 -7.28 -3.97 -524.668017 2 1 -0.0003 iter: 47 06:40:55 -7.04 -3.96 -524.667993 2 1 -0.0000 iter: 48 06:41:50 -6.96 -3.99 -524.668057 2 1 -0.0003 iter: 49 06:42:45 -7.07 -3.99 -524.667894 1 1 +0.0000 iter: 50 06:43:40 -7.22 -4.02 -524.668025 2 1 -0.0003 Converged after 50 iterations. Dipole moment: (-56.671105, -54.032238, -0.278121) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000268) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 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, -0.000022) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000041) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000010) 27 O ( 0.000000, 0.000000, 0.000001) 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, -0.000000) 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, -0.000022) 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, 0.000037) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, -0.000011) 49 Ru ( 0.000000, 0.000000, -0.000005) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, 0.000008) 52 Ru ( 0.000000, 0.000000, -0.000008) 53 Ru ( 0.000000, 0.000000, -0.000020) 54 Ru ( 0.000000, 0.000000, 0.000093) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, -0.000016) 57 Ru ( 0.000000, 0.000000, 0.000005) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000041) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, -0.000036) 62 Ru ( 0.000000, 0.000000, 0.000084) 63 Ru ( 0.000000, 0.000000, -0.000004) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000005) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000008) 68 Ru ( 0.000000, 0.000000, 0.000011) 69 Ru ( 0.000000, 0.000000, -0.000021) 70 O ( 0.000000, 0.000000, -0.000009) 71 O ( 0.000000, 0.000000, -0.000009) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000272) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.123021 Potential: -552.503393 External: +0.000000 XC: -384.587681 Entropy (-ST): -0.454088 Local: +23.527071 -------------------------- Free energy: -524.895069 Extrapolated: -524.668025 Dipole-layer corrected work functions: 5.698120, 6.541915 eV Spin contamination: 0.000364 electrons Fermi level: -6.12002 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.19809 0.27552 -6.19812 0.27555 0 341 -6.12126 0.16873 -6.12132 0.16883 0 342 -6.09658 0.12830 -6.09657 0.12829 0 343 -6.07211 0.09242 -6.07203 0.09231 1 340 -6.19388 0.27138 -6.19388 0.27139 1 341 -6.12693 0.17817 -6.12696 0.17822 1 342 -6.10632 0.14397 -6.10634 0.14401 1 343 -6.06886 0.08814 -6.06889 0.08818 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00113 0.02365 -0.34498 1 O -0.00236 -0.00396 0.50010 2 O -0.46593 -0.01351 -0.68434 3 O 0.46501 -0.01308 -0.68561 4 O -0.04327 0.14797 0.13025 5 O 0.00962 0.04270 0.56502 6 O -0.00126 -0.00789 -0.04153 7 O 0.00344 -0.00688 -0.03108 8 O 0.01499 -0.07362 -0.09498 9 O -0.00624 -0.02666 -0.10170 10 O 0.02184 0.01133 0.00568 11 O -0.03370 0.01374 0.02164 12 O 0.01925 -0.20102 0.15554 13 O 0.04617 0.01481 0.17502 14 O 0.00079 -0.00104 -0.31300 15 O -0.00177 -0.00092 0.50664 16 O -0.46584 0.01357 -0.68439 17 O 0.46484 0.01313 -0.68566 18 O -0.03058 0.00343 0.17733 19 O 0.01577 -0.00908 0.19637 20 O -0.00059 0.00401 -0.04189 21 O 0.00261 0.00283 -0.03204 22 O 0.02476 -0.00200 0.06916 23 O -0.00338 0.01330 0.01843 24 O 0.01822 -0.01723 0.00750 25 O -0.03622 -0.01851 0.02423 26 O -0.01501 -0.00085 -0.07158 27 O 0.07955 0.02659 0.19204 28 O -0.11096 -0.00018 0.15740 29 O 0.00122 -0.02658 -0.34542 30 O -0.00192 0.00537 0.50216 31 O -0.45168 -0.00003 -0.69747 32 O 0.45109 -0.00002 -0.69846 33 O -0.03642 -0.16220 0.14763 34 O 0.01088 -0.05912 0.56529 35 O 0.01259 -0.00053 -0.07325 36 O -0.01106 -0.00028 -0.06334 37 O 0.00349 0.09027 -0.10297 38 O -0.00040 0.02031 -0.11771 39 O 0.10180 -0.00426 0.06168 40 O -0.10908 -0.00281 0.08928 41 O 0.01608 0.25393 0.16791 42 O 0.09195 -0.00586 0.06121 43 O -0.07315 -0.00014 0.02898 44 O -0.00002 -0.02576 1.37649 45 O 0.00038 -0.00009 1.37689 46 O -0.00009 0.02734 1.37633 47 Ru 0.00011 0.01566 1.69201 48 Ru 0.00207 0.04164 -2.35139 49 Ru 0.00922 -0.08420 0.20486 50 Ru -0.00771 0.02569 -0.33812 51 Ru 0.00153 0.06625 0.04400 52 Ru 0.00489 -0.00305 0.23885 53 Ru 0.01145 -0.12521 -0.37934 54 Ru 0.00450 0.26801 -0.20500 55 Ru 0.00042 0.00018 1.70652 56 Ru 0.00206 -0.04110 -2.35322 57 Ru 0.00792 -0.00204 0.20715 58 Ru -0.00797 -0.02193 -0.33931 59 Ru -0.00131 -0.00487 -0.02780 60 Ru 0.00166 -0.02186 0.23976 61 Ru 0.02237 -0.03591 -0.72209 62 Ru 0.00320 -0.30722 -0.20982 63 Ru 0.00014 -0.01616 1.69179 64 Ru 0.00135 -0.00088 -2.35802 65 Ru 0.00735 0.07709 0.19375 66 Ru -0.00408 0.00151 -0.34951 67 Ru 0.00104 -0.07582 0.04169 68 Ru 0.00766 0.00464 -0.13160 69 Ru -0.01443 0.12661 -0.36371 70 O 0.01045 0.03204 0.21114 71 O 0.00602 -0.03404 0.26585 72 O -0.11410 -0.00579 0.13603 73 Ni -0.00305 0.00392 0.09113 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201547 -0.009061 20.170052 ( 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 -0.005285 0.035715 23.340437 ( 0.0000, 0.0000, 0.0000) 9 O 3.198997 0.009822 22.723021 ( 0.0000, 0.0000, 0.0000) 10 O 1.244218 1.556163 21.410912 ( 0.0000, 0.0000, 0.0000) 11 O 5.156697 1.555854 21.406979 ( 0.0000, 0.0000, 0.0000) 12 O -0.010693 0.051991 25.849897 ( 0.0000, 0.0000, 0.0000) 13 O 4.410628 1.555346 24.661306 ( 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 3.201911 3.107133 20.160195 ( 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 -0.006083 3.107192 23.378043 ( 0.0000, 0.0000, 0.0000) 23 O 3.199403 3.107280 22.622807 ( 0.0000, 0.0000, 0.0000) 24 O 1.244861 4.656204 21.410175 ( 0.0000, 0.0000, 0.0000) 25 O 5.156440 4.656855 21.406286 ( 0.0000, 0.0000, 0.0000) 26 O -0.003609 3.105087 25.757377 ( 0.0000, 0.0000, 0.0000) 27 O 4.409534 4.655507 24.664874 ( 0.0000, 0.0000, 0.0000) 28 O 1.972873 4.657425 24.661393 ( 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 3.201140 6.222881 20.168902 ( 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 -0.006425 6.173321 23.340732 ( 0.0000, 0.0000, 0.0000) 38 O 3.199245 6.202035 22.724587 ( 0.0000, 0.0000, 0.0000) 39 O 1.264100 7.768003 21.409402 ( 0.0000, 0.0000, 0.0000) 40 O 5.136479 7.767846 21.408901 ( 0.0000, 0.0000, 0.0000) 41 O -0.009971 6.158365 25.850526 ( 0.0000, 0.0000, 0.0000) 42 O 4.419887 7.767649 24.606987 ( 0.0000, 0.0000, 0.0000) 43 O 1.962308 7.766731 24.606688 ( 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 0.002418 -0.010023 21.438825 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200848 1.517769 21.426321 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190795 -0.034371 24.881221 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007169 1.485641 24.712771 ( 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 0.002240 3.106584 21.421973 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201073 4.696305 21.426447 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191009 3.105726 24.499389 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007168 4.724804 24.714211 ( 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 0.002468 6.222033 21.438858 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201093 7.768881 21.462174 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191138 6.243649 24.886127 ( 0.0000, 0.0000, 0.0000) 70 O 3.192883 6.204510 26.579541 ( 0.0000, 0.0000, 0.0000) 71 O 3.190111 0.015062 26.574466 ( 0.0000, 0.0000, 0.0000) 72 O 1.971632 1.554311 24.657325 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006930 7.768130 24.638394 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:46:06 -2.00 +inf -524.769603 3 1 -0.0004 iter: 2 06:47:01 -2.93 -2.73 -524.731895 3 1 -0.0004 iter: 3 06:47:56 -3.47 -2.95 -524.740543 2 1 -0.0003 iter: 4 06:48:51 -3.89 -2.76 -524.752697 2 1 -0.0003 iter: 5 06:49:46 -4.35 -2.77 -524.713532 3 1 -0.0004 iter: 6 06:50:41 -4.56 -3.11 -524.710128 2 1 -0.0005 iter: 7 06:51:36 -4.80 -3.22 -524.707900 2 1 -0.0004 iter: 8 06:52:31 -5.19 -3.29 -524.707402 2 1 -0.0002 iter: 9 06:53:26 -5.31 -3.34 -524.707022 2 1 -0.0004 iter: 10 06:54:21 -5.00 -3.36 -524.707294 2 1 -0.0000 iter: 11 06:55:16 -5.58 -3.24 -524.706207 2 1 -0.0003 iter: 12 06:56:12 -5.17 -3.44 -524.705662 2 1 +0.0001 iter: 13 06:57:07 -5.03 -3.49 -524.705514 2 1 -0.0003 iter: 14 06:58:02 -5.30 -3.60 -524.706162 2 1 +0.0001 iter: 15 06:58:57 -5.84 -3.61 -524.705239 2 1 -0.0004 iter: 16 06:59:52 -5.74 -3.72 -524.705528 2 1 +0.0001 iter: 17 07:00:47 -5.95 -3.84 -524.705492 2 1 -0.0006 iter: 18 07:01:42 -6.00 -3.88 -524.705596 2 1 -0.0001 iter: 19 07:02:37 -6.04 -3.96 -524.705299 2 1 -0.0011 iter: 20 07:03:32 -6.59 -3.75 -524.705660 2 1 -0.0005 iter: 21 07:04:27 -7.02 -3.93 -524.705577 2 1 -0.0012 iter: 22 07:05:22 -7.02 -4.03 -524.705563 2 1 -0.0007 Converged after 22 iterations. Dipole moment: (-56.729630, -54.686506, -0.291932) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000611) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, -0.000003) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000045) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, 0.000084) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000003) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, -0.000022) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 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, -0.000046) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, 0.000077) 42 O ( 0.000000, 0.000000, -0.000007) 43 O ( 0.000000, 0.000000, -0.000008) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000008) 46 O ( 0.000000, 0.000000, -0.000006) 47 Ru ( 0.000000, 0.000000, -0.000011) 48 Ru ( 0.000000, 0.000000, -0.000030) 49 Ru ( 0.000000, 0.000000, -0.000011) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, 0.000024) 52 Ru ( 0.000000, 0.000000, -0.000018) 53 Ru ( 0.000000, 0.000000, -0.000047) 54 Ru ( 0.000000, 0.000000, 0.000189) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, -0.000046) 57 Ru ( 0.000000, 0.000000, 0.000011) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000085) 60 Ru ( 0.000000, 0.000000, -0.000018) 61 Ru ( 0.000000, 0.000000, -0.000064) 62 Ru ( 0.000000, 0.000000, 0.000166) 63 Ru ( 0.000000, 0.000000, -0.000009) 64 Ru ( 0.000000, 0.000000, 0.000004) 65 Ru ( 0.000000, 0.000000, -0.000010) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000025) 68 Ru ( 0.000000, 0.000000, 0.000030) 69 Ru ( 0.000000, 0.000000, -0.000049) 70 O ( 0.000000, 0.000000, -0.000021) 71 O ( 0.000000, 0.000000, -0.000020) 72 O ( 0.000000, 0.000000, 0.000002) 73 Ni ( 0.000000, 0.000000, -0.000597) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.309621 Potential: -552.646776 External: +0.000000 XC: -384.680404 Entropy (-ST): -0.453026 Local: +23.538509 -------------------------- Free energy: -524.932076 Extrapolated: -524.705563 Dipole-layer corrected work functions: 5.697481, 6.583179 eV Spin contamination: 0.000773 electrons Fermi level: -6.14033 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21854 0.27566 -6.21861 0.27572 0 341 -6.14051 0.16697 -6.14063 0.16717 0 342 -6.11659 0.12783 -6.11657 0.12779 0 343 -6.09349 0.09385 -6.09335 0.09367 1 340 -6.21589 0.27308 -6.21591 0.27310 1 341 -6.14934 0.18165 -6.14941 0.18176 1 342 -6.12699 0.14457 -6.12704 0.14465 1 343 -6.08529 0.08320 -6.08535 0.08327 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00113 0.02559 -0.34088 1 O -0.00150 0.00052 0.51922 2 O -0.46846 -0.01334 -0.68434 3 O 0.46739 -0.01287 -0.68551 4 O -0.01102 -0.02767 -0.03489 5 O 0.00941 0.04738 0.54884 6 O -0.00632 0.00306 -0.03521 7 O 0.00874 0.00376 -0.02639 8 O 0.01104 -0.01904 0.02495 9 O -0.00466 -0.02415 -0.05294 10 O -0.00724 -0.01393 0.00733 11 O 0.00034 -0.01070 0.00825 12 O -0.00405 -0.03055 0.05419 13 O -0.00221 -0.01427 -0.00496 14 O 0.00083 -0.00110 -0.31089 15 O -0.00104 -0.00024 0.51750 16 O -0.46843 0.01333 -0.68432 17 O 0.46732 0.01288 -0.68546 18 O -0.03093 0.00249 -0.04170 19 O 0.01489 -0.00797 0.14947 20 O -0.00561 -0.00648 -0.03609 21 O 0.00791 -0.00715 -0.02766 22 O 0.00733 -0.00139 0.01453 23 O -0.00049 0.00050 -0.13629 24 O -0.00850 0.00307 0.00830 25 O 0.00151 0.00093 0.00791 26 O -0.00584 0.00425 0.05121 27 O 0.02057 0.02728 -0.02062 28 O 0.01475 0.01496 -0.00216 29 O 0.00117 -0.02827 -0.34117 30 O -0.00122 0.00048 0.51981 31 O -0.45289 0.00003 -0.69778 32 O 0.45218 0.00006 -0.69868 33 O -0.00626 0.02440 -0.03820 34 O 0.01015 -0.06338 0.54849 35 O -0.00532 -0.00101 -0.03560 36 O 0.00706 -0.00090 -0.02785 37 O 0.00407 0.02771 0.04001 38 O -0.00312 0.01191 -0.04956 39 O 0.00251 -0.00161 0.02549 40 O -0.01241 -0.00173 0.03000 41 O 0.00808 0.03635 0.05675 42 O 0.00544 -0.00300 0.00977 43 O 0.00645 -0.00059 -0.00199 44 O 0.00021 -0.02231 1.36890 45 O 0.00045 0.00021 1.37863 46 O 0.00005 0.02363 1.36926 47 Ru 0.00019 0.01594 1.69336 48 Ru 0.00176 0.03239 -2.34184 49 Ru 0.00673 -0.05089 0.24171 50 Ru -0.00892 0.00902 -0.35078 51 Ru -0.00147 0.01702 0.01690 52 Ru -0.00095 0.04580 0.06800 53 Ru 0.00904 -0.03751 -0.06919 54 Ru -0.00113 0.03197 -0.04829 55 Ru 0.00057 0.00014 1.70873 56 Ru 0.00179 -0.03246 -2.34323 57 Ru 0.00628 -0.00214 0.34178 58 Ru -0.00896 -0.00534 -0.35166 59 Ru -0.00565 -0.00149 0.04004 60 Ru -0.00343 -0.05608 0.07056 61 Ru 0.00348 -0.00683 -0.14496 62 Ru 0.00328 -0.03138 -0.05665 63 Ru 0.00018 -0.01646 1.69311 64 Ru 0.00106 -0.00053 -2.35074 65 Ru 0.00538 0.04435 0.23526 66 Ru -0.00523 0.00126 -0.36099 67 Ru -0.00252 -0.02062 0.01470 68 Ru -0.00094 0.00186 -0.07071 69 Ru -0.00142 0.04108 -0.08302 70 O 0.01435 0.06525 0.02895 71 O 0.01734 -0.06815 0.03183 72 O 0.01118 -0.00580 0.00448 73 Ni 0.00287 0.00031 0.04344 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201322 -0.009937 20.169523 ( 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 -0.005089 0.035632 23.341003 ( 0.0000, 0.0000, 0.0000) 9 O 3.198916 0.009949 22.722786 ( 0.0000, 0.0000, 0.0000) 10 O 1.244079 1.555838 21.411058 ( 0.0000, 0.0000, 0.0000) 11 O 5.156685 1.555561 21.407084 ( 0.0000, 0.0000, 0.0000) 12 O -0.010774 0.051030 25.851038 ( 0.0000, 0.0000, 0.0000) 13 O 4.410560 1.555383 24.661214 ( 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 3.201452 3.107161 20.159446 ( 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 -0.006024 3.107172 23.378826 ( 0.0000, 0.0000, 0.0000) 23 O 3.199381 3.107279 22.619630 ( 0.0000, 0.0000, 0.0000) 24 O 1.244691 4.656369 21.410311 ( 0.0000, 0.0000, 0.0000) 25 O 5.156449 4.656997 21.406375 ( 0.0000, 0.0000, 0.0000) 26 O -0.003650 3.105195 25.758326 ( 0.0000, 0.0000, 0.0000) 27 O 4.409839 4.655674 24.664535 ( 0.0000, 0.0000, 0.0000) 28 O 1.973068 4.657429 24.661273 ( 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 3.200986 6.223679 20.168318 ( 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 -0.006344 6.173589 23.341461 ( 0.0000, 0.0000, 0.0000) 38 O 3.199176 6.201742 22.724337 ( 0.0000, 0.0000, 0.0000) 39 O 1.264193 7.767987 21.409762 ( 0.0000, 0.0000, 0.0000) 40 O 5.136177 7.767825 21.409259 ( 0.0000, 0.0000, 0.0000) 41 O -0.009854 6.159355 25.851754 ( 0.0000, 0.0000, 0.0000) 42 O 4.420096 7.767615 24.606825 ( 0.0000, 0.0000, 0.0000) 43 O 1.962392 7.766703 24.606544 ( 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 0.002330 -0.010062 21.439453 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200773 1.517068 21.425303 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190977 -0.034716 24.881262 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007117 1.485190 24.713767 ( 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 0.002139 3.106527 21.423156 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200970 4.696837 21.425405 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191153 3.105679 24.493150 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007037 4.725318 24.715127 ( 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 0.002370 6.222033 21.439421 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200984 7.768888 21.462032 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191245 6.244004 24.886014 ( 0.0000, 0.0000, 0.0000) 70 O 3.193222 6.205843 26.580021 ( 0.0000, 0.0000, 0.0000) 71 O 3.190496 0.013617 26.575025 ( 0.0000, 0.0000, 0.0000) 72 O 1.971783 1.554395 24.657401 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006835 7.768138 24.639043 ( 0.0000, 0.0000, 1.1000) 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 07:07:49 -3.23 +inf -526.158030 3 1 -0.0017 iter: 2 07:08:44 -2.06 -1.98 -549.468707 4 1 -0.0015 iter: 3 07:09:39 -2.35 -1.44 -525.017078 4 1 -0.0008 iter: 4 07:10:34 -3.03 -2.40 -524.760898 2 1 -0.0012 iter: 5 07:11:29 -3.34 -2.79 -524.708944 3 1 -0.0013 iter: 6 07:12:24 -4.28 -3.38 -524.709824 2 1 -0.0014 iter: 7 07:13:19 -4.49 -3.53 -524.707323 2 1 -0.0016 iter: 8 07:14:14 -5.20 -3.60 -524.707018 2 1 -0.0012 iter: 9 07:15:10 -5.59 -3.90 -524.706810 2 1 -0.0011 iter: 10 07:16:05 -6.06 -3.94 -524.706904 2 1 -0.0012 iter: 11 07:17:00 -6.46 -3.97 -524.706727 2 1 -0.0014 iter: 12 07:17:55 -6.73 -4.06 -524.706753 2 1 -0.0010 Converged after 12 iterations. Dipole moment: (-56.746496, -54.425365, -0.294363) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000754) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000028) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, -0.000018) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000005) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, -0.000016) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000002) 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, -0.000028) 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, -0.000022) 42 O ( 0.000000, 0.000000, -0.000011) 43 O ( 0.000000, 0.000000, -0.000011) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, 0.000006) 48 Ru ( 0.000000, 0.000000, 0.000012) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, 0.000050) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000017) 54 Ru ( 0.000000, 0.000000, -0.000036) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000015) 57 Ru ( 0.000000, 0.000000, 0.000006) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000051) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000031) 62 Ru ( 0.000000, 0.000000, -0.000048) 63 Ru ( 0.000000, 0.000000, 0.000009) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000051) 68 Ru ( 0.000000, 0.000000, -0.000003) 69 Ru ( 0.000000, 0.000000, -0.000018) 70 O ( 0.000000, 0.000000, -0.000007) 71 O ( 0.000000, 0.000000, -0.000006) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, -0.000553) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.624581 Potential: -552.988703 External: +0.000000 XC: -384.671766 Entropy (-ST): -0.452959 Local: +23.555615 -------------------------- Free energy: -524.933232 Extrapolated: -524.706753 Dipole-layer corrected work functions: 5.699862, 6.592935 eV Spin contamination: 0.000350 electrons Fermi level: -6.14640 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22486 0.27590 -6.22490 0.27593 0 341 -6.14698 0.16763 -6.14707 0.16778 0 342 -6.12225 0.12719 -6.12229 0.12725 0 343 -6.09951 0.09379 -6.09963 0.09395 1 340 -6.22200 0.27312 -6.22200 0.27312 1 341 -6.15560 0.18196 -6.15566 0.18206 1 342 -6.13309 0.14461 -6.13313 0.14467 1 343 -6.09159 0.08349 -6.09164 0.08355 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00113 0.02666 -0.35528 1 O -0.00137 -0.00072 0.51971 2 O -0.47435 -0.01332 -0.68630 3 O 0.47335 -0.01287 -0.68736 4 O -0.02072 0.03236 0.01945 5 O 0.01050 0.05200 0.54060 6 O -0.01040 -0.00228 -0.04048 7 O 0.01285 -0.00166 -0.03072 8 O 0.01298 -0.04221 -0.00238 9 O -0.00487 -0.01466 -0.06863 10 O -0.00301 -0.01865 -0.00979 11 O -0.00588 -0.01560 -0.00605 12 O -0.00088 -0.13391 0.07410 13 O 0.02404 0.02831 0.06556 14 O 0.00090 -0.00120 -0.32962 15 O -0.00086 -0.00024 0.52254 16 O -0.47436 0.01332 -0.68628 17 O 0.47330 0.01288 -0.68735 18 O -0.04157 0.00648 0.01439 19 O 0.01599 -0.00893 0.17330 20 O -0.01002 -0.00132 -0.04134 21 O 0.01230 -0.00196 -0.03193 22 O 0.01571 -0.00153 0.08590 23 O -0.00252 0.00300 -0.08284 24 O -0.00482 0.00915 -0.00858 25 O -0.00617 0.00570 -0.00463 26 O -0.00857 0.00842 -0.04985 27 O 0.06134 0.00820 0.05000 28 O -0.02458 -0.01198 0.06989 29 O 0.00119 -0.02948 -0.35542 30 O -0.00114 0.00173 0.52051 31 O -0.45839 0.00002 -0.69880 32 O 0.45768 0.00006 -0.69964 33 O -0.01451 -0.03917 0.01830 34 O 0.01147 -0.06865 0.54047 35 O 0.00329 -0.00081 -0.06131 36 O -0.00158 -0.00065 -0.05188 37 O 0.00318 0.05650 0.00988 38 O -0.00059 0.00346 -0.06999 39 O 0.04065 -0.00466 0.03680 40 O -0.05436 -0.00294 0.05167 41 O 0.00915 0.15063 0.07853 42 O 0.03921 -0.00197 0.02113 43 O -0.01145 -0.00100 0.01151 44 O 0.00024 -0.02178 1.38726 45 O 0.00050 0.00026 1.39382 46 O 0.00018 0.02306 1.38750 47 Ru 0.00016 0.01573 1.66903 48 Ru 0.00162 0.03223 -2.35146 49 Ru 0.00436 -0.03068 0.20041 50 Ru -0.00748 0.00300 -0.34690 51 Ru -0.00068 0.03276 0.02042 52 Ru -0.00507 0.05157 0.01973 53 Ru -0.00139 -0.01920 -0.03802 54 Ru 0.01155 0.17061 -0.01600 55 Ru 0.00054 0.00015 1.68556 56 Ru 0.00170 -0.03237 -2.35289 57 Ru 0.00301 -0.00127 0.27840 58 Ru -0.00755 0.00074 -0.34785 59 Ru -0.00047 -0.00267 -0.02883 60 Ru -0.00463 -0.05653 0.02092 61 Ru 0.00666 -0.01157 0.01964 62 Ru 0.00537 -0.17480 -0.02422 63 Ru 0.00014 -0.01625 1.66879 64 Ru 0.00100 -0.00043 -2.35861 65 Ru 0.00358 0.02313 0.19204 66 Ru -0.00391 0.00129 -0.37293 67 Ru -0.00098 -0.03734 0.02317 68 Ru -0.00044 -0.00411 -0.05230 69 Ru 0.00126 0.01972 -0.03554 70 O 0.01662 0.04883 0.02895 71 O 0.01702 -0.05720 0.04687 72 O -0.03019 0.02468 0.06711 73 Ni 0.00208 -0.00026 0.07397 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200090 -0.009832 20.169496 ( 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 -0.004307 0.034426 23.341481 ( 0.0000, 0.0000, 0.0000) 9 O 3.198606 0.010134 22.721581 ( 0.0000, 0.0000, 0.0000) 10 O 1.243807 1.554941 21.411694 ( 0.0000, 0.0000, 0.0000) 11 O 5.156469 1.554788 21.407817 ( 0.0000, 0.0000, 0.0000) 12 O -0.010826 0.045031 25.855363 ( 0.0000, 0.0000, 0.0000) 13 O 4.410872 1.556698 24.664233 ( 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 3.198915 3.107452 20.160744 ( 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 -0.005383 3.107100 23.382650 ( 0.0000, 0.0000, 0.0000) 23 O 3.199276 3.107461 22.609246 ( 0.0000, 0.0000, 0.0000) 24 O 1.244287 4.656721 21.410916 ( 0.0000, 0.0000, 0.0000) 25 O 5.156254 4.657196 21.407106 ( 0.0000, 0.0000, 0.0000) 26 O -0.004082 3.105709 25.757735 ( 0.0000, 0.0000, 0.0000) 27 O 4.412204 4.656137 24.666506 ( 0.0000, 0.0000, 0.0000) 28 O 1.972697 4.656856 24.664274 ( 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 3.200155 6.223159 20.168137 ( 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 6.175542 23.342689 ( 0.0000, 0.0000, 0.0000) 38 O 3.199007 6.200961 22.722921 ( 0.0000, 0.0000, 0.0000) 39 O 1.266126 7.767805 21.411230 ( 0.0000, 0.0000, 0.0000) 40 O 5.133501 7.767714 21.411431 ( 0.0000, 0.0000, 0.0000) 41 O -0.009293 6.165917 25.856443 ( 0.0000, 0.0000, 0.0000) 42 O 4.422277 7.767488 24.606811 ( 0.0000, 0.0000, 0.0000) 43 O 1.961694 7.766594 24.606165 ( 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 0.002113 -0.009814 21.441572 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200488 1.515197 21.424119 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191398 -0.036460 24.880897 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006837 1.486331 24.716058 ( 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 0.001916 3.106307 21.425024 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200617 4.698073 21.424143 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191629 3.105283 24.469864 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.006653 4.724171 24.717272 ( 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 0.002119 6.221589 21.441410 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200732 7.768876 21.460339 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191390 6.245721 24.885196 ( 0.0000, 0.0000, 0.0000) 70 O 3.194347 6.210234 26.581124 ( 0.0000, 0.0000, 0.0000) 71 O 3.191755 0.008665 26.576807 ( 0.0000, 0.0000, 0.0000) 72 O 1.971137 1.555378 24.660268 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006581 7.768145 24.642415 ( 0.0000, 0.0000, 1.1000) 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 07:20:21 -2.38 +inf -526.163657 3 1 -0.0020 iter: 2 07:21:17 -2.01 -1.98 -549.693140 4 1 -0.0015 iter: 3 07:22:13 -2.25 -1.44 -524.954408 4 1 -0.0012 iter: 4 07:23:09 -2.91 -2.45 -524.746379 2 1 -0.0015 iter: 5 07:24:05 -3.30 -2.85 -524.712470 3 1 -0.0018 iter: 6 07:25:01 -4.18 -3.23 -524.714314 2 1 -0.0021 iter: 7 07:25:57 -4.23 -3.23 -524.708729 2 1 -0.0025 iter: 8 07:26:53 -4.96 -3.24 -524.706604 2 1 -0.0019 iter: 9 07:27:49 -5.30 -3.60 -524.706264 2 1 -0.0018 iter: 10 07:28:45 -5.71 -3.62 -524.706451 2 1 -0.0017 iter: 11 07:29:41 -5.98 -3.67 -524.706136 2 1 -0.0019 iter: 12 07:30:37 -6.09 -3.72 -524.706291 2 1 -0.0019 iter: 13 07:31:33 -5.96 -3.76 -524.706007 2 1 -0.0022 iter: 14 07:32:29 -6.11 -3.80 -524.706126 2 1 -0.0019 iter: 15 07:33:25 -6.24 -3.87 -524.705917 2 1 -0.0023 iter: 16 07:34:22 -6.20 -3.86 -524.705960 2 1 -0.0016 iter: 17 07:35:18 -6.39 -4.01 -524.705850 2 1 -0.0023 Converged after 17 iterations. Dipole moment: (-56.858677, -53.514102, -0.299162) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001860) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000090) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, -0.000005) 12 O ( 0.000000, 0.000000, 0.000003) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000011) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000005) 25 O ( 0.000000, 0.000000, -0.000005) 26 O ( 0.000000, 0.000000, -0.000071) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, -0.000002) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000091) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, 0.000006) 40 O ( 0.000000, 0.000000, 0.000005) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000021) 43 O ( 0.000000, 0.000000, -0.000021) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000006) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, 0.000018) 48 Ru ( 0.000000, 0.000000, 0.000012) 49 Ru ( 0.000000, 0.000000, -0.000013) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, 0.000101) 52 Ru ( 0.000000, 0.000000, -0.000037) 53 Ru ( 0.000000, 0.000000, -0.000088) 54 Ru ( 0.000000, 0.000000, -0.000073) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000018) 57 Ru ( 0.000000, 0.000000, 0.000013) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000126) 60 Ru ( 0.000000, 0.000000, -0.000035) 61 Ru ( 0.000000, 0.000000, 0.000086) 62 Ru ( 0.000000, 0.000000, -0.000088) 63 Ru ( 0.000000, 0.000000, 0.000020) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000013) 66 Ru ( 0.000000, 0.000000, -0.000010) 67 Ru ( 0.000000, 0.000000, 0.000102) 68 Ru ( 0.000000, 0.000000, 0.000038) 69 Ru ( 0.000000, 0.000000, -0.000089) 70 O ( 0.000000, 0.000000, -0.000036) 71 O ( 0.000000, 0.000000, -0.000035) 72 O ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.001221) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.400656 Potential: -552.834476 External: +0.000000 XC: -384.609973 Entropy (-ST): -0.453912 Local: +23.564900 -------------------------- Free energy: -524.932806 Extrapolated: -524.705850 Dipole-layer corrected work functions: 5.699520, 6.607151 eV Spin contamination: 0.000770 electrons Fermi level: -6.15334 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.23147 0.27558 -6.23157 0.27568 0 341 -6.15528 0.16990 -6.15549 0.17025 0 342 -6.12965 0.12792 -6.12973 0.12804 0 343 -6.10855 0.09664 -6.10872 0.09688 1 340 -6.22741 0.27160 -6.22742 0.27161 1 341 -6.16239 0.18171 -6.16255 0.18197 1 342 -6.13996 0.14451 -6.14004 0.14464 1 343 -6.09807 0.08292 -6.09818 0.08305 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00080 0.02790 -0.34693 1 O -0.00063 0.00117 0.52540 2 O -0.47190 -0.01367 -0.68467 3 O 0.47114 -0.01322 -0.68535 4 O -0.01103 0.00704 -0.00398 5 O 0.00678 0.04324 0.55547 6 O -0.01063 0.00174 -0.03301 7 O 0.01267 0.00047 -0.03082 8 O 0.00918 0.00069 0.04025 9 O -0.00136 -0.01702 -0.01966 10 O -0.01628 -0.01353 0.00193 11 O 0.00114 -0.00832 0.00331 12 O 0.00365 -0.04034 -0.01021 13 O -0.01221 0.00291 -0.01984 14 O 0.00044 -0.00111 -0.32141 15 O 0.00047 0.00023 0.51930 16 O -0.47196 0.01367 -0.68463 17 O 0.47102 0.01323 -0.68533 18 O -0.01202 -0.00156 -0.04204 19 O 0.01132 -0.01025 0.19909 20 O -0.00934 -0.00543 -0.03597 21 O 0.01132 -0.00359 -0.03326 22 O 0.02577 -0.00234 0.05398 23 O 0.00288 -0.00700 -0.15465 24 O -0.02050 0.00807 0.00728 25 O 0.00403 -0.00065 0.00500 26 O -0.00537 0.00211 0.00661 27 O -0.03446 -0.00193 -0.02414 28 O 0.04701 -0.00560 -0.00979 29 O 0.00088 -0.03140 -0.34713 30 O -0.00071 -0.00017 0.52487 31 O -0.45628 0.00001 -0.69750 32 O 0.45561 0.00004 -0.69801 33 O -0.00814 -0.01297 -0.00065 34 O 0.00800 -0.06202 0.55386 35 O 0.00064 -0.00074 -0.05001 36 O 0.00115 -0.00113 -0.04543 37 O 0.01168 0.01770 0.03869 38 O -0.00085 0.00697 -0.02881 39 O -0.02427 -0.00678 0.01095 40 O 0.01473 -0.00298 0.01237 41 O 0.00912 0.03621 -0.00845 42 O 0.00264 0.00651 -0.00998 43 O 0.01753 0.00129 -0.00461 44 O 0.00042 -0.02172 1.36256 45 O 0.00035 0.00024 1.37264 46 O 0.00032 0.02296 1.36325 47 Ru 0.00025 0.01637 1.69115 48 Ru 0.00065 0.02968 -2.35916 49 Ru 0.00375 -0.03978 0.19279 50 Ru -0.00812 0.00282 -0.34191 51 Ru -0.00325 -0.01738 -0.02082 52 Ru -0.00621 0.05103 -0.05349 53 Ru 0.00003 0.04434 0.04970 54 Ru 0.00392 0.02022 0.01952 55 Ru 0.00071 0.00017 1.70700 56 Ru 0.00089 -0.03014 -2.36028 57 Ru 0.00135 -0.00194 0.29304 58 Ru -0.00808 0.00118 -0.34305 59 Ru -0.00270 -0.00251 -0.02916 60 Ru -0.00425 -0.04106 -0.05080 61 Ru 0.00590 0.02974 0.46603 62 Ru 0.01240 -0.00073 0.01723 63 Ru 0.00023 -0.01694 1.69105 64 Ru 0.00027 -0.00026 -2.36849 65 Ru 0.00362 0.03240 0.18451 66 Ru -0.00485 0.00193 -0.35711 67 Ru -0.00354 0.01210 -0.00750 68 Ru -0.00416 -0.01010 -0.03999 69 Ru 0.01704 -0.04568 0.04979 70 O 0.01270 0.05858 -0.06274 71 O 0.01149 -0.07168 -0.04803 72 O 0.03553 0.00941 -0.00010 73 Ni 0.00566 0.00053 0.05073 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200426 -0.010432 20.169135 ( 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 -0.004430 0.034937 23.341779 ( 0.0000, 0.0000, 0.0000) 9 O 3.198667 0.009940 22.720907 ( 0.0000, 0.0000, 0.0000) 10 O 1.243811 1.555076 21.411279 ( 0.0000, 0.0000, 0.0000) 11 O 5.156464 1.554930 21.407341 ( 0.0000, 0.0000, 0.0000) 12 O -0.010895 0.047703 25.854111 ( 0.0000, 0.0000, 0.0000) 13 O 4.410890 1.555756 24.662149 ( 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 3.199627 3.107346 20.159286 ( 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 -0.005322 3.107109 23.381847 ( 0.0000, 0.0000, 0.0000) 23 O 3.199283 3.107321 22.613859 ( 0.0000, 0.0000, 0.0000) 24 O 1.244311 4.656649 21.410561 ( 0.0000, 0.0000, 0.0000) 25 O 5.156260 4.657119 21.406638 ( 0.0000, 0.0000, 0.0000) 26 O -0.004076 3.105603 25.759199 ( 0.0000, 0.0000, 0.0000) 27 O 4.411464 4.656395 24.664758 ( 0.0000, 0.0000, 0.0000) 28 O 1.973021 4.657493 24.662362 ( 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 3.200381 6.223849 20.167816 ( 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 -0.006051 6.175014 23.342801 ( 0.0000, 0.0000, 0.0000) 38 O 3.199043 6.201204 22.722327 ( 0.0000, 0.0000, 0.0000) 39 O 1.264975 7.767819 21.411220 ( 0.0000, 0.0000, 0.0000) 40 O 5.134789 7.767722 21.411140 ( 0.0000, 0.0000, 0.0000) 41 O -0.009453 6.162928 25.855137 ( 0.0000, 0.0000, 0.0000) 42 O 4.421398 7.767596 24.606851 ( 0.0000, 0.0000, 0.0000) 43 O 1.962223 7.766660 24.606262 ( 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 0.002122 -0.009881 21.440994 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200503 1.516649 21.424041 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191319 -0.035367 24.881006 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006829 1.486504 24.715344 ( 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 0.001934 3.106340 21.424484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200665 4.696856 21.424119 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191622 3.105572 24.483918 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.006623 4.724152 24.716500 ( 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 0.002138 6.221669 21.440951 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200743 7.768795 21.460683 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191524 6.244690 24.885477 ( 0.0000, 0.0000, 0.0000) 70 O 3.194131 6.209308 26.580464 ( 0.0000, 0.0000, 0.0000) 71 O 3.191493 0.009701 26.576037 ( 0.0000, 0.0000, 0.0000) 72 O 1.971503 1.554690 24.658516 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006603 7.768169 24.641729 ( 0.0000, 0.0000, 1.1000) 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 07:37:43 -2.72 +inf -527.730132 3 1 -0.0004 iter: 2 07:38:39 -1.95 -1.90 -560.643816 4 1 +0.0001 iter: 3 07:39:34 -2.17 -1.38 -524.816212 4 1 -0.0009 iter: 4 07:40:29 -3.16 -2.65 -524.732534 2 1 -0.0012 iter: 5 07:41:25 -3.69 -3.03 -524.722428 2 1 -0.0013 iter: 6 07:42:20 -4.17 -3.16 -524.715038 2 1 -0.0011 iter: 7 07:43:15 -4.73 -3.15 -524.711415 2 1 -0.0013 iter: 8 07:44:11 -5.02 -3.41 -524.710332 2 1 -0.0015 iter: 9 07:45:06 -5.12 -3.48 -524.709535 2 1 -0.0012 iter: 10 07:46:01 -5.57 -3.72 -524.709221 2 1 -0.0009 iter: 11 07:46:57 -5.64 -3.76 -524.709819 2 1 -0.0010 iter: 12 07:47:52 -6.46 -3.68 -524.709252 2 1 -0.0012 iter: 13 07:48:47 -6.53 -3.86 -524.709338 2 1 -0.0007 iter: 14 07:49:43 -6.43 -3.85 -524.709140 2 1 -0.0003 iter: 15 07:50:38 -6.42 -4.01 -524.709174 2 1 +0.0001 Converged after 15 iterations. Dipole moment: (-56.844332, -53.791634, -0.297640) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000143) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 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, 0.000005) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000009) 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, 0.000000) 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, 0.000002) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, 0.000003) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, -0.000009) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000005) 45 O ( 0.000000, 0.000000, 0.000007) 46 O ( 0.000000, 0.000000, 0.000006) 47 Ru ( 0.000000, 0.000000, 0.000005) 48 Ru ( 0.000000, 0.000000, 0.000029) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000061) 52 Ru ( 0.000000, 0.000000, -0.000009) 53 Ru ( 0.000000, 0.000000, 0.000014) 54 Ru ( 0.000000, 0.000000, -0.000018) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000032) 57 Ru ( 0.000000, 0.000000, 0.000016) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, -0.000036) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, 0.000025) 62 Ru ( 0.000000, 0.000000, -0.000018) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, 0.000020) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, 0.000062) 68 Ru ( 0.000000, 0.000000, -0.000020) 69 Ru ( 0.000000, 0.000000, 0.000014) 70 O ( 0.000000, 0.000000, 0.000011) 71 O ( 0.000000, 0.000000, 0.000011) 72 O ( 0.000000, 0.000000, -0.000001) 73 Ni ( 0.000000, 0.000000, -0.000060) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.393496 Potential: -552.805935 External: +0.000000 XC: -384.602434 Entropy (-ST): -0.452909 Local: +23.532152 -------------------------- Free energy: -524.935629 Extrapolated: -524.709174 Dipole-layer corrected work functions: 5.698147, 6.601161 eV Spin contamination: 0.000279 electrons Fermi level: -6.14965 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22818 0.27595 -6.22816 0.27593 0 341 -6.15064 0.16832 -6.15065 0.16832 0 342 -6.12548 0.12715 -6.12549 0.12716 0 343 -6.10341 0.09466 -6.10345 0.09470 1 340 -6.22514 0.27300 -6.22511 0.27298 1 341 -6.15890 0.18204 -6.15890 0.18204 1 342 -6.13657 0.14499 -6.13657 0.14497 1 343 -6.09496 0.08363 -6.09496 0.08362 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00100 0.02626 -0.33569 1 O -0.00082 0.00024 0.52051 2 O -0.46977 -0.01360 -0.68513 3 O 0.46894 -0.01317 -0.68591 4 O -0.00561 -0.00333 -0.01921 5 O 0.00927 0.04910 0.56929 6 O -0.00959 -0.00012 -0.03536 7 O 0.01107 -0.00029 -0.02823 8 O 0.00686 0.00712 0.04421 9 O -0.00158 -0.03338 -0.03849 10 O -0.00151 0.00996 -0.00294 11 O -0.00664 0.01161 0.00112 12 O 0.00136 0.04271 -0.02137 13 O -0.02412 -0.00460 -0.03208 14 O 0.00081 -0.00130 -0.30886 15 O 0.00029 -0.00005 0.51980 16 O -0.46982 0.01358 -0.68513 17 O 0.46883 0.01318 -0.68591 18 O -0.00121 -0.00797 -0.01060 19 O 0.01464 -0.00927 0.20467 20 O -0.00882 -0.00353 -0.03672 21 O 0.01028 -0.00315 -0.02954 22 O 0.01925 -0.00234 0.02265 23 O -0.00113 -0.01023 -0.13627 24 O -0.00442 -0.01126 0.00036 25 O -0.00505 -0.01458 0.00241 26 O -0.00669 -0.00569 -0.00246 27 O -0.06530 -0.01622 -0.03460 28 O 0.05215 -0.01160 -0.02741 29 O 0.00106 -0.02930 -0.33590 30 O -0.00077 0.00089 0.52089 31 O -0.45424 0.00002 -0.69793 32 O 0.45358 0.00005 -0.69851 33 O -0.00484 0.00011 -0.01111 34 O 0.01025 -0.06750 0.56591 35 O 0.00216 -0.00091 -0.05146 36 O -0.00073 -0.00096 -0.04391 37 O 0.00607 -0.00036 0.03470 38 O 0.00061 0.02865 -0.05108 39 O -0.04185 -0.00406 0.01321 40 O 0.04247 -0.00182 0.01533 41 O 0.00547 -0.05468 -0.02028 42 O 0.00381 0.00227 0.00027 43 O -0.00468 0.00407 0.00045 44 O 0.00028 -0.02201 1.37231 45 O 0.00030 0.00025 1.38064 46 O 0.00021 0.02324 1.37284 47 Ru 0.00013 0.01589 1.68810 48 Ru 0.00116 0.03265 -2.34334 49 Ru 0.00325 -0.03953 0.20342 50 Ru -0.00658 0.00308 -0.33480 51 Ru -0.00059 -0.00060 0.01376 52 Ru -0.00733 0.02109 0.00528 53 Ru 0.00511 -0.02823 0.03036 54 Ru 0.00507 0.01729 0.01028 55 Ru 0.00056 0.00014 1.70370 56 Ru 0.00133 -0.03287 -2.34463 57 Ru 0.00069 -0.00134 0.29202 58 Ru -0.00674 0.00150 -0.33531 59 Ru -0.00007 -0.00384 -0.01149 60 Ru -0.00658 -0.02429 0.00370 61 Ru 0.00698 0.00990 0.03360 62 Ru 0.01168 -0.00595 0.01167 63 Ru 0.00010 -0.01645 1.68786 64 Ru 0.00069 -0.00048 -2.35180 65 Ru 0.00295 0.03165 0.19527 66 Ru -0.00378 0.00158 -0.35507 67 Ru -0.00208 -0.00531 0.02115 68 Ru -0.00487 -0.00532 -0.04238 69 Ru 0.01004 0.03041 0.02200 70 O 0.00390 0.03948 -0.05320 71 O 0.00284 -0.04404 -0.04684 72 O 0.04973 0.00163 -0.02003 73 Ni 0.00461 0.00060 0.05049 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200216 -0.011243 20.168537 ( 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 -0.004178 0.035136 23.342888 ( 0.0000, 0.0000, 0.0000) 9 O 3.198587 0.009651 22.719602 ( 0.0000, 0.0000, 0.0000) 10 O 1.243733 1.554974 21.411020 ( 0.0000, 0.0000, 0.0000) 11 O 5.156266 1.554875 21.407086 ( 0.0000, 0.0000, 0.0000) 12 O -0.010982 0.048200 25.854509 ( 0.0000, 0.0000, 0.0000) 13 O 4.410729 1.555538 24.661049 ( 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 3.199426 3.107230 20.158150 ( 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 -0.004891 3.107061 23.383127 ( 0.0000, 0.0000, 0.0000) 23 O 3.199214 3.107124 22.612056 ( 0.0000, 0.0000, 0.0000) 24 O 1.244169 4.656620 21.410363 ( 0.0000, 0.0000, 0.0000) 25 O 5.156096 4.657019 21.406400 ( 0.0000, 0.0000, 0.0000) 26 O -0.004256 3.105613 25.760238 ( 0.0000, 0.0000, 0.0000) 27 O 4.410815 4.656328 24.663539 ( 0.0000, 0.0000, 0.0000) 28 O 1.973748 4.657489 24.661393 ( 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 3.200208 6.224556 20.167317 ( 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 -0.005897 6.175127 23.343811 ( 0.0000, 0.0000, 0.0000) 38 O 3.199019 6.201302 22.720826 ( 0.0000, 0.0000, 0.0000) 39 O 1.264149 7.767734 21.411889 ( 0.0000, 0.0000, 0.0000) 40 O 5.135466 7.767674 21.411768 ( 0.0000, 0.0000, 0.0000) 41 O -0.009345 6.162180 25.855642 ( 0.0000, 0.0000, 0.0000) 42 O 4.421529 7.767659 24.606790 ( 0.0000, 0.0000, 0.0000) 43 O 1.962289 7.766726 24.606251 ( 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 0.002026 -0.009887 21.441745 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200287 1.516667 21.422636 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191480 -0.035408 24.881686 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006593 1.487187 24.716520 ( 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 0.001879 3.106225 21.424827 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200469 4.696742 21.422665 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191910 3.105731 24.485216 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.006282 4.723727 24.717610 ( 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 0.002020 6.221552 21.441815 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200555 7.768651 21.460449 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191866 6.244787 24.886085 ( 0.0000, 0.0000, 0.0000) 70 O 3.194429 6.210586 26.579981 ( 0.0000, 0.0000, 0.0000) 71 O 3.191781 0.008268 26.575772 ( 0.0000, 0.0000, 0.0000) 72 O 1.972180 1.554626 24.657822 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006455 7.768199 24.642941 ( 0.0000, 0.0000, 1.1000) 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 07:53:03 -3.55 +inf -525.307359 3 1 +0.0001 iter: 2 07:53:58 -2.47 -2.17 -535.167448 3 1 +0.0000 iter: 3 07:54:53 -2.69 -1.63 -524.828583 3 1 +0.0001 iter: 4 07:55:49 -3.29 -2.61 -524.726708 2 1 +0.0001 iter: 5 07:56:44 -3.69 -3.04 -524.709537 2 1 +0.0001 iter: 6 07:57:39 -4.39 -3.86 -524.709722 2 1 +0.0001 iter: 7 07:58:34 -4.96 -3.95 -524.709616 2 1 -0.0000 iter: 8 07:59:29 -5.27 -4.00 -524.709362 2 1 -0.0002 iter: 9 08:00:24 -6.25 -3.79 -524.709685 2 1 -0.0002 iter: 10 08:01:19 -6.37 -4.05 -524.709444 2 1 -0.0002 Converged after 10 iterations. Dipole moment: (-56.899570, -53.631756, -0.295087) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000193) 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, -0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000007) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000008) 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, -0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000007) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000021) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000009) 54 Ru ( 0.000000, 0.000000, -0.000008) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000009) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000028) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000015) 62 Ru ( 0.000000, 0.000000, -0.000008) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000021) 68 Ru ( 0.000000, 0.000000, -0.000009) 69 Ru ( 0.000000, 0.000000, -0.000009) 70 O ( 0.000000, 0.000000, -0.000003) 71 O ( 0.000000, 0.000000, -0.000003) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000105) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.697084 Potential: -552.145311 External: +0.000000 XC: -384.582506 Entropy (-ST): -0.453212 Local: +23.547896 -------------------------- Free energy: -524.936050 Extrapolated: -524.709444 Dipole-layer corrected work functions: 5.698066, 6.593335 eV Spin contamination: 0.000093 electrons Fermi level: -6.14570 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22443 0.27614 -6.22444 0.27616 0 341 -6.14697 0.16878 -6.14699 0.16881 0 342 -6.12115 0.12656 -6.12116 0.12657 0 343 -6.09969 0.09497 -6.09970 0.09499 1 340 -6.22096 0.27278 -6.22097 0.27279 1 341 -6.15463 0.18150 -6.15464 0.18153 1 342 -6.13275 0.14520 -6.13276 0.14521 1 343 -6.09140 0.08412 -6.09141 0.08414 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00077 0.02810 -0.34461 1 O -0.00093 -0.00082 0.51280 2 O -0.47261 -0.01348 -0.68804 3 O 0.47186 -0.01306 -0.68881 4 O -0.01739 0.01870 -0.01361 5 O 0.00836 0.04523 0.54366 6 O -0.00592 -0.00095 -0.04026 7 O 0.00775 -0.00122 -0.03471 8 O 0.01500 -0.00908 0.01890 9 O -0.00464 -0.03845 -0.08332 10 O -0.00860 -0.00551 -0.00535 11 O -0.00065 -0.00280 0.00013 12 O 0.00292 -0.04821 0.01351 13 O -0.00974 0.01476 0.01524 14 O 0.00044 -0.00152 -0.31873 15 O -0.00001 -0.00006 0.51184 16 O -0.47267 0.01345 -0.68801 17 O 0.47175 0.01305 -0.68879 18 O -0.01958 -0.00379 -0.01933 19 O 0.01332 -0.01020 0.19195 20 O -0.00504 -0.00278 -0.04178 21 O 0.00680 -0.00225 -0.03611 22 O 0.03152 -0.00643 0.07464 23 O -0.00195 -0.00897 -0.11132 24 O -0.01219 -0.00025 -0.00122 25 O -0.00101 -0.00564 0.00240 26 O -0.01192 -0.00308 -0.02122 27 O -0.03185 -0.01396 0.00335 28 O 0.02889 -0.01981 0.02296 29 O 0.00088 -0.03130 -0.34473 30 O -0.00089 0.00190 0.51379 31 O -0.45728 0.00003 -0.70093 32 O 0.45666 0.00006 -0.70151 33 O -0.01366 -0.02447 -0.00411 34 O 0.00945 -0.06458 0.54004 35 O 0.00514 -0.00088 -0.05705 36 O -0.00356 -0.00099 -0.05072 37 O 0.01117 0.02749 0.01495 38 O -0.00162 0.03306 -0.10616 39 O -0.02289 -0.00736 0.02374 40 O 0.02184 -0.00309 0.03286 41 O 0.01155 0.03546 0.02082 42 O 0.01228 0.00012 0.00151 43 O 0.00227 0.00434 0.00283 44 O 0.00036 -0.02241 1.38489 45 O 0.00042 0.00031 1.39258 46 O 0.00030 0.02368 1.38534 47 Ru 0.00018 0.01592 1.69226 48 Ru 0.00099 0.03325 -2.35094 49 Ru 0.00266 -0.04177 0.19250 50 Ru -0.00628 0.00189 -0.34612 51 Ru 0.00084 0.00255 0.00941 52 Ru -0.00475 0.03357 0.03265 53 Ru 0.00111 -0.00393 -0.03015 54 Ru 0.00477 0.03733 -0.04246 55 Ru 0.00061 0.00015 1.70784 56 Ru 0.00123 -0.03347 -2.35214 57 Ru -0.00023 -0.00160 0.26903 58 Ru -0.00653 0.00262 -0.34658 59 Ru -0.00017 -0.00041 -0.02009 60 Ru -0.00423 -0.03697 0.03304 61 Ru 0.00035 0.00012 0.00743 62 Ru 0.00562 -0.03846 -0.04058 63 Ru 0.00016 -0.01649 1.69206 64 Ru 0.00055 -0.00042 -2.35841 65 Ru 0.00266 0.03380 0.18336 66 Ru -0.00358 0.00109 -0.36471 67 Ru -0.00003 -0.00502 0.01205 68 Ru -0.00240 -0.00115 -0.04918 69 Ru 0.00184 0.00687 -0.03677 70 O 0.01134 0.06344 -0.01138 71 O 0.01071 -0.07482 -0.00225 72 O 0.02739 0.01583 0.03118 73 Ni 0.00523 0.00140 0.05212 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197495 -0.016645 20.163833 ( 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 -0.001456 0.035883 23.351106 ( 0.0000, 0.0000, 0.0000) 9 O 3.197686 0.006987 22.706959 ( 0.0000, 0.0000, 0.0000) 10 O 1.242695 1.553417 21.409502 ( 0.0000, 0.0000, 0.0000) 11 O 5.154787 1.553823 21.405748 ( 0.0000, 0.0000, 0.0000) 12 O -0.011602 0.047697 25.860227 ( 0.0000, 0.0000, 0.0000) 13 O 4.409779 1.554560 24.654709 ( 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 3.195829 3.106565 20.150016 ( 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 -0.000409 3.106492 23.396272 ( 0.0000, 0.0000, 0.0000) 23 O 3.198612 3.105622 22.594415 ( 0.0000, 0.0000, 0.0000) 24 O 1.242509 4.656689 21.409387 ( 0.0000, 0.0000, 0.0000) 25 O 5.154845 4.656310 21.405230 ( 0.0000, 0.0000, 0.0000) 26 O -0.006262 3.106020 25.768105 ( 0.0000, 0.0000, 0.0000) 27 O 4.407318 4.656471 24.655501 ( 0.0000, 0.0000, 0.0000) 28 O 1.979092 4.657320 24.656338 ( 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 3.198122 6.228794 20.163400 ( 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 -0.004233 6.177724 23.351841 ( 0.0000, 0.0000, 0.0000) 38 O 3.198662 6.202087 22.706061 ( 0.0000, 0.0000, 0.0000) 39 O 1.258659 7.766810 21.418300 ( 0.0000, 0.0000, 0.0000) 40 O 5.139442 7.767183 21.418559 ( 0.0000, 0.0000, 0.0000) 41 O -0.007959 6.160725 25.862648 ( 0.0000, 0.0000, 0.0000) 42 O 4.423787 7.768097 24.606229 ( 0.0000, 0.0000, 0.0000) 43 O 1.962820 7.767254 24.605750 ( 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 0.001184 -0.010087 21.448327 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198520 1.516835 21.412806 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192925 -0.035773 24.885007 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004720 1.492131 24.724577 ( 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 0.001285 3.105304 21.428154 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198805 4.695487 21.412511 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194227 3.106756 24.485591 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.003537 4.720551 24.725167 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001006 6.220764 21.449133 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199009 7.767643 21.456803 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.194398 6.245656 24.888485 ( 0.0000, 0.0000, 0.0000) 70 O 3.197551 6.224027 26.576769 ( 0.0000, 0.0000, 0.0000) 71 O 3.194914 -0.006969 26.574713 ( 0.0000, 0.0000, 0.0000) 72 O 1.976962 1.554539 24.654712 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005113 7.768495 24.654324 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:03:45 -2.13 +inf -525.062918 3 1 -0.0003 iter: 2 08:04:40 -2.44 -2.30 -530.508290 3 1 -0.0001 iter: 3 08:05:35 -2.77 -1.74 -524.749511 3 1 -0.0003 iter: 4 08:06:30 -3.44 -2.77 -524.713823 2 1 -0.0003 iter: 5 08:07:25 -3.93 -3.04 -524.705128 2 1 -0.0004 iter: 6 08:08:20 -4.16 -3.20 -524.704395 2 1 -0.0004 iter: 7 08:09:16 -5.26 -3.13 -524.703099 2 1 -0.0004 iter: 8 08:10:11 -5.26 -3.30 -524.701418 2 1 -0.0005 iter: 9 08:11:06 -5.27 -3.34 -524.700983 2 1 -0.0003 iter: 10 08:12:01 -5.44 -3.46 -524.700721 2 1 -0.0003 iter: 11 08:12:56 -5.24 -3.51 -524.703648 2 1 -0.0003 iter: 12 08:13:51 -5.70 -3.31 -524.700392 2 1 -0.0002 iter: 13 08:14:47 -5.63 -3.56 -524.700661 2 1 -0.0001 iter: 14 08:15:42 -5.25 -3.61 -524.700546 2 1 -0.0001 iter: 15 08:16:37 -5.41 -3.77 -524.700639 2 1 -0.0001 iter: 16 08:17:32 -5.56 -3.77 -524.701025 2 1 -0.0001 iter: 17 08:18:27 -5.73 -3.43 -524.700339 2 1 -0.0001 iter: 18 08:19:22 -5.92 -3.93 -524.700276 2 1 -0.0002 iter: 19 08:20:18 -6.13 -3.94 -524.700302 2 1 -0.0000 iter: 20 08:21:13 -6.47 -4.00 -524.700147 2 1 -0.0001 iter: 21 08:22:08 -6.69 -3.93 -524.700562 2 1 +0.0001 iter: 22 08:23:03 -6.66 -3.92 -524.700265 2 1 +0.0001 iter: 23 08:23:58 -6.73 -4.13 -524.700248 2 1 +0.0002 Converged after 23 iterations. Dipole moment: (-57.465178, -51.674061, -0.287577) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000141) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000005) 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, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000006) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000012) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000005) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, 0.000010) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000016) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000009) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000006) 68 Ru ( 0.000000, 0.000000, -0.000014) 69 Ru ( 0.000000, 0.000000, 0.000010) 70 O ( 0.000000, 0.000000, 0.000006) 71 O ( 0.000000, 0.000000, 0.000006) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000040) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.356521 Potential: -552.746132 External: +0.000000 XC: -384.622601 Entropy (-ST): -0.453668 Local: +23.538799 -------------------------- Free energy: -524.927082 Extrapolated: -524.700248 Dipole-layer corrected work functions: 5.697648, 6.570131 eV Spin contamination: 0.000052 electrons Fermi level: -6.13389 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21240 0.27594 -6.21239 0.27593 0 341 -6.13585 0.16993 -6.13584 0.16991 0 342 -6.10796 0.12439 -6.10796 0.12439 0 343 -6.09039 0.09842 -6.09039 0.09842 1 340 -6.20768 0.27132 -6.20768 0.27131 1 341 -6.14178 0.17979 -6.14177 0.17978 1 342 -6.12184 0.14668 -6.12184 0.14667 1 343 -6.08204 0.08724 -6.08203 0.08723 Gap: 0.014 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 0.02838 -0.34151 1 O 0.00059 -0.00460 0.50503 2 O -0.46641 -0.01353 -0.68633 3 O 0.46625 -0.01326 -0.68624 4 O 0.01703 0.09771 0.05897 5 O 0.00287 0.03639 0.62932 6 O -0.00873 -0.00533 -0.03445 7 O 0.00839 -0.00714 -0.03833 8 O -0.01326 0.02339 -0.02480 9 O 0.00376 0.05620 0.15372 10 O -0.01774 0.01000 0.01348 11 O 0.02091 0.00453 0.02714 12 O 0.01991 0.05752 0.02186 13 O 0.03917 0.00089 0.13923 14 O 0.00048 -0.00223 -0.31427 15 O 0.00184 0.00005 0.51043 16 O -0.46653 0.01337 -0.68608 17 O 0.46594 0.01317 -0.68616 18 O 0.03764 -0.00049 0.08643 19 O 0.00574 -0.01361 0.23600 20 O -0.00853 0.00073 -0.03489 21 O 0.00854 0.00342 -0.03744 22 O -0.02930 0.00553 -0.23645 23 O -0.00593 0.01672 0.39171 24 O -0.00902 -0.00658 0.01505 25 O 0.01807 -0.00491 0.03251 26 O -0.00546 0.00125 0.05593 27 O 0.15470 0.05335 0.14012 28 O -0.08262 0.04648 0.13638 29 O 0.00054 -0.03247 -0.34248 30 O 0.00018 0.00532 0.50484 31 O -0.45162 0.00009 -0.69879 32 O 0.45131 0.00013 -0.69864 33 O 0.00915 -0.10846 0.03538 34 O 0.00390 -0.06088 0.63473 35 O 0.00951 -0.00144 -0.06305 36 O -0.00890 -0.00236 -0.06431 37 O 0.00383 -0.05897 -0.01010 38 O -0.00019 -0.04701 0.16343 39 O 0.06558 -0.00148 -0.03601 40 O -0.09288 -0.00143 -0.04398 41 O 0.00506 -0.01793 0.01311 42 O 0.00407 -0.00707 -0.04442 43 O 0.02757 -0.01259 -0.02464 44 O 0.00006 -0.02350 1.37273 45 O -0.00025 0.00073 1.37582 46 O 0.00016 0.02497 1.37314 47 Ru 0.00007 0.01662 1.69659 48 Ru -0.00042 0.03717 -2.35207 49 Ru 0.00147 -0.04741 0.14909 50 Ru -0.00338 -0.00024 -0.32258 51 Ru -0.01117 0.04823 -0.00295 52 Ru 0.00585 -0.05419 0.01850 53 Ru 0.00581 0.03115 -0.29298 54 Ru 0.00627 -0.14988 -0.05317 55 Ru 0.00040 0.00009 1.71338 56 Ru 0.00027 -0.03733 -2.35321 57 Ru -0.00147 -0.00363 0.17458 58 Ru -0.00426 0.00885 -0.32166 59 Ru -0.01560 0.00045 0.04767 60 Ru -0.00037 -0.00792 0.01312 61 Ru -0.01308 -0.07187 -0.36681 62 Ru -0.02832 0.11462 -0.06702 63 Ru 0.00008 -0.01717 1.69637 64 Ru -0.00035 -0.00040 -2.35652 65 Ru 0.00188 0.03796 0.14464 66 Ru -0.00263 0.00050 -0.32916 67 Ru -0.01465 -0.05876 -0.02433 68 Ru 0.01053 0.02718 -0.08786 69 Ru -0.01522 -0.00291 -0.36087 70 O -0.01230 -0.06918 0.30331 71 O -0.01346 0.05981 0.23418 72 O -0.04571 -0.00664 0.13002 73 Ni 0.00119 0.00438 -0.02127 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199355 -0.011983 20.167478 ( 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 -0.003353 0.035356 23.345322 ( 0.0000, 0.0000, 0.0000) 9 O 3.198320 0.008723 22.716175 ( 0.0000, 0.0000, 0.0000) 10 O 1.243365 1.554673 21.410711 ( 0.0000, 0.0000, 0.0000) 11 O 5.155851 1.554724 21.406951 ( 0.0000, 0.0000, 0.0000) 12 O -0.011040 0.048181 25.856070 ( 0.0000, 0.0000, 0.0000) 13 O 4.410408 1.555381 24.659947 ( 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 3.198318 3.107002 20.156650 ( 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 -0.003445 3.106892 23.386397 ( 0.0000, 0.0000, 0.0000) 23 O 3.199018 3.106688 22.606981 ( 0.0000, 0.0000, 0.0000) 24 O 1.243617 4.656486 21.410246 ( 0.0000, 0.0000, 0.0000) 25 O 5.155746 4.656617 21.406348 ( 0.0000, 0.0000, 0.0000) 26 O -0.004963 3.105710 25.762101 ( 0.0000, 0.0000, 0.0000) 27 O 4.409914 4.656425 24.661895 ( 0.0000, 0.0000, 0.0000) 28 O 1.975369 4.657420 24.660708 ( 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 3.199544 6.224868 20.166479 ( 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 -0.005333 6.175836 23.346207 ( 0.0000, 0.0000, 0.0000) 38 O 3.198925 6.201669 22.716672 ( 0.0000, 0.0000, 0.0000) 39 O 1.262675 7.767405 21.413730 ( 0.0000, 0.0000, 0.0000) 40 O 5.136417 7.767505 21.413837 ( 0.0000, 0.0000, 0.0000) 41 O -0.008839 6.161733 25.857566 ( 0.0000, 0.0000, 0.0000) 42 O 4.422437 7.767781 24.606534 ( 0.0000, 0.0000, 0.0000) 43 O 1.962371 7.766869 24.605999 ( 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 0.001753 -0.009786 21.443682 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199741 1.516821 21.420412 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191943 -0.035777 24.881823 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006007 1.488365 24.718474 ( 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 0.001663 3.105928 21.425584 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199937 4.696031 21.420325 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192577 3.105872 24.483710 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.005503 4.723013 24.719415 ( 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 0.001672 6.221072 21.443968 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200125 7.768410 21.458429 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192586 6.245407 24.885633 ( 0.0000, 0.0000, 0.0000) 70 O 3.195321 6.214638 26.579418 ( 0.0000, 0.0000, 0.0000) 71 O 3.192665 0.003589 26.575708 ( 0.0000, 0.0000, 0.0000) 72 O 1.973706 1.554671 24.657598 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006034 7.768302 24.646751 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:26:24 -2.40 +inf -524.747715 3 1 +0.0002 iter: 2 08:27:19 -3.27 -2.85 -524.733797 3 1 +0.0002 iter: 3 08:28:14 -3.83 -2.85 -524.790422 3 1 +0.0001 iter: 4 08:29:09 -4.22 -2.65 -524.714324 2 1 +0.0001 iter: 5 08:30:04 -4.75 -3.22 -524.712496 2 1 +0.0002 iter: 6 08:30:59 -5.06 -3.36 -524.711577 2 1 +0.0001 iter: 7 08:31:55 -5.37 -3.49 -524.710651 2 1 +0.0001 iter: 8 08:32:50 -5.86 -3.50 -524.713026 2 1 +0.0001 iter: 9 08:33:45 -5.73 -3.33 -524.710453 2 1 +0.0001 iter: 10 08:34:40 -5.60 -3.57 -524.710194 2 1 +0.0001 iter: 11 08:35:35 -5.73 -3.67 -524.710076 2 1 +0.0000 iter: 12 08:36:30 -5.88 -3.66 -524.711171 2 1 +0.0000 iter: 13 08:37:26 -5.79 -3.55 -524.709806 2 1 +0.0001 iter: 14 08:38:21 -5.88 -3.74 -524.709823 2 1 +0.0001 iter: 15 08:39:16 -5.86 -3.82 -524.709725 2 1 +0.0001 iter: 16 08:40:11 -5.65 -3.94 -524.710274 2 1 +0.0001 iter: 17 08:41:07 -6.43 -3.86 -524.709684 2 1 +0.0001 iter: 18 08:42:02 -6.31 -3.88 -524.709827 2 1 +0.0001 iter: 19 08:42:57 -6.16 -4.14 -524.709870 1 1 +0.0001 Converged after 19 iterations. Dipole moment: (-57.079651, -53.120684, -0.294426) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000064) 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, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000004) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000002) 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, 0.000006) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000004) 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, -0.000004) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, 0.000006) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, -0.000006) 69 Ru ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, 0.000004) 71 O ( 0.000000, 0.000000, 0.000004) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000033) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.928470 Potential: -552.359071 External: +0.000000 XC: -384.589859 Entropy (-ST): -0.453548 Local: +23.537364 -------------------------- Free energy: -524.936645 Extrapolated: -524.709870 Dipole-layer corrected work functions: 5.697849, 6.591113 eV Spin contamination: 0.000041 electrons Fermi level: -6.14448 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22288 0.27583 -6.22288 0.27583 0 341 -6.14574 0.16877 -6.14573 0.16875 0 342 -6.11940 0.12573 -6.11940 0.12572 0 343 -6.09854 0.09507 -6.09854 0.09507 1 340 -6.21912 0.27217 -6.21912 0.27217 1 341 -6.15336 0.18143 -6.15336 0.18142 1 342 -6.13185 0.14572 -6.13184 0.14572 1 343 -6.09075 0.08484 -6.09075 0.08484 Gap: 0.014 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00056 0.02764 -0.33874 1 O -0.00048 -0.00105 0.51475 2 O -0.46831 -0.01344 -0.68506 3 O 0.46773 -0.01308 -0.68560 4 O -0.01451 0.02058 -0.00816 5 O 0.00826 0.04357 0.55625 6 O -0.00705 -0.00006 -0.03704 7 O 0.00830 -0.00036 -0.03177 8 O 0.01466 0.00442 -0.01197 9 O -0.00564 -0.02602 -0.05420 10 O -0.00317 -0.00315 0.00633 11 O 0.00033 -0.00125 0.01365 12 O 0.00606 -0.05935 0.01741 13 O -0.00047 0.00664 0.01533 14 O 0.00032 -0.00164 -0.31315 15 O 0.00044 0.00013 0.51236 16 O -0.46836 0.01338 -0.68501 17 O 0.46753 0.01307 -0.68556 18 O -0.01032 -0.00470 0.00010 19 O 0.01268 -0.01070 0.20167 20 O -0.00614 -0.00401 -0.03874 21 O 0.00744 -0.00348 -0.03346 22 O 0.02860 -0.00585 0.03263 23 O -0.00191 -0.00616 -0.05081 24 O -0.00466 -0.00219 0.00902 25 O -0.00262 -0.00632 0.01482 26 O -0.01045 -0.00363 -0.02678 27 O -0.00939 -0.00551 0.00740 28 O 0.01370 -0.01114 0.02355 29 O 0.00071 -0.03117 -0.33889 30 O -0.00058 0.00211 0.51539 31 O -0.45323 0.00004 -0.69821 32 O 0.45269 0.00007 -0.69858 33 O -0.01178 -0.02534 0.00208 34 O 0.00900 -0.06448 0.55327 35 O 0.00170 -0.00100 -0.05265 36 O -0.00042 -0.00107 -0.04668 37 O 0.01504 0.01405 -0.01358 38 O -0.00318 0.02461 -0.08688 39 O -0.01495 -0.00823 0.02518 40 O 0.01951 -0.00407 0.03264 41 O 0.01152 0.04379 0.02884 42 O 0.01280 0.00209 0.00467 43 O -0.00119 0.00632 0.00605 44 O 0.00043 -0.02262 1.36859 45 O 0.00042 0.00036 1.37624 46 O 0.00034 0.02403 1.36926 47 Ru 0.00005 0.01627 1.69512 48 Ru 0.00076 0.03321 -2.34798 49 Ru -0.00045 -0.04767 0.19560 50 Ru -0.00432 0.00162 -0.33930 51 Ru 0.00635 -0.01703 0.02921 52 Ru -0.00982 0.01289 0.03320 53 Ru 0.00355 -0.01316 -0.01094 54 Ru 0.00397 0.02984 -0.06553 55 Ru 0.00047 0.00013 1.71084 56 Ru 0.00109 -0.03338 -2.34895 57 Ru -0.00412 -0.00281 0.28231 58 Ru -0.00489 0.00443 -0.33999 59 Ru 0.00604 -0.00002 -0.03595 60 Ru -0.00761 -0.01199 0.03313 61 Ru -0.00423 0.00931 0.00966 62 Ru 0.01010 -0.03638 -0.05360 63 Ru 0.00004 -0.01682 1.69497 64 Ru 0.00044 -0.00056 -2.35460 65 Ru 0.00041 0.03944 0.18512 66 Ru -0.00236 0.00078 -0.35772 67 Ru 0.00528 0.02013 0.03007 68 Ru -0.01013 -0.00614 0.00020 69 Ru 0.00303 0.00653 -0.00217 70 O 0.00740 0.05844 -0.01630 71 O 0.00612 -0.07446 0.00394 72 O 0.01277 0.00728 0.02976 73 Ni 0.00546 0.00456 0.02537 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198966 -0.011980 20.167089 ( 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 -0.002957 0.035602 23.346048 ( 0.0000, 0.0000, 0.0000) 9 O 3.198181 0.008215 22.714774 ( 0.0000, 0.0000, 0.0000) 10 O 1.243255 1.554647 21.410742 ( 0.0000, 0.0000, 0.0000) 11 O 5.155678 1.554763 21.407130 ( 0.0000, 0.0000, 0.0000) 12 O -0.010987 0.048112 25.856632 ( 0.0000, 0.0000, 0.0000) 13 O 4.410281 1.555245 24.659597 ( 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 3.197906 3.106859 20.156410 ( 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 -0.002705 3.106802 23.387341 ( 0.0000, 0.0000, 0.0000) 23 O 3.198930 3.106491 22.605220 ( 0.0000, 0.0000, 0.0000) 24 O 1.243438 4.656325 21.410365 ( 0.0000, 0.0000, 0.0000) 25 O 5.155568 4.656330 21.406564 ( 0.0000, 0.0000, 0.0000) 26 O -0.005316 3.105706 25.762585 ( 0.0000, 0.0000, 0.0000) 27 O 4.409527 4.656504 24.661331 ( 0.0000, 0.0000, 0.0000) 28 O 1.976089 4.657419 24.660584 ( 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 3.199240 6.224669 20.166246 ( 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 -0.004992 6.176033 23.346912 ( 0.0000, 0.0000, 0.0000) 38 O 3.198868 6.201973 22.714725 ( 0.0000, 0.0000, 0.0000) 39 O 1.261998 7.767215 21.414584 ( 0.0000, 0.0000, 0.0000) 40 O 5.136963 7.767407 21.414834 ( 0.0000, 0.0000, 0.0000) 41 O -0.008568 6.161513 25.858351 ( 0.0000, 0.0000, 0.0000) 42 O 4.422896 7.767862 24.606494 ( 0.0000, 0.0000, 0.0000) 43 O 1.962320 7.766981 24.605932 ( 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 0.001719 -0.009960 21.444732 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199428 1.516907 21.420031 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192180 -0.036198 24.881864 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005764 1.488863 24.718589 ( 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 0.001652 3.105803 21.425481 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199649 4.695726 21.419892 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192791 3.106054 24.483285 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.005098 4.722651 24.719614 ( 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 0.001595 6.221129 21.445115 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199848 7.768245 21.457729 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.192902 6.245840 24.885530 ( 0.0000, 0.0000, 0.0000) 70 O 3.195653 6.216492 26.578948 ( 0.0000, 0.0000, 0.0000) 71 O 3.192979 0.001369 26.575606 ( 0.0000, 0.0000, 0.0000) 72 O 1.974389 1.554621 24.657631 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005836 7.768392 24.648304 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:45:23 -3.94 +inf -524.786767 3 1 +0.0001 iter: 2 08:46:19 -3.31 -2.62 -526.302627 3 1 +0.0000 iter: 3 08:47:16 -3.46 -2.02 -524.714664 2 1 +0.0001 iter: 4 08:48:12 -4.26 -3.36 -524.711892 2 1 +0.0001 iter: 5 08:49:08 -4.71 -3.62 -524.710411 2 1 +0.0001 iter: 6 08:50:04 -5.09 -3.94 -524.709888 2 1 +0.0001 iter: 7 08:51:00 -5.85 -3.89 -524.712310 2 1 +0.0001 iter: 8 08:51:56 -5.81 -3.50 -524.709729 2 1 +0.0001 iter: 9 08:52:52 -6.38 -4.20 -524.709836 2 1 +0.0001 Converged after 9 iterations. Dipole moment: (-57.191757, -52.865302, -0.294604) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000050) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, 0.000002) 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, 0.000007) 54 Ru ( 0.000000, 0.000000, 0.000003) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000005) 64 Ru ( 0.000000, 0.000000, 0.000012) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, -0.000006) 69 Ru ( 0.000000, 0.000000, 0.000007) 70 O ( 0.000000, 0.000000, 0.000005) 71 O ( 0.000000, 0.000000, 0.000005) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000023) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.022289 Potential: -552.456300 External: +0.000000 XC: -384.597302 Entropy (-ST): -0.453423 Local: +23.548188 -------------------------- Free energy: -524.936547 Extrapolated: -524.709836 Dipole-layer corrected work functions: 5.698770, 6.592574 eV Spin contamination: 0.000046 electrons Fermi level: -6.14567 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22391 0.27568 -6.22391 0.27568 0 341 -6.14713 0.16909 -6.14712 0.16908 0 342 -6.12062 0.12577 -6.12062 0.12577 0 343 -6.10048 0.09609 -6.10048 0.09609 1 340 -6.22001 0.27186 -6.22000 0.27186 1 341 -6.15450 0.18133 -6.15449 0.18133 1 342 -6.13296 0.14559 -6.13296 0.14559 1 343 -6.09214 0.08509 -6.09213 0.08509 Gap: 0.014 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00043 0.02968 -0.34450 1 O -0.00040 -0.00235 0.51142 2 O -0.46799 -0.01344 -0.68864 3 O 0.46749 -0.01309 -0.68907 4 O -0.00958 0.03975 -0.00980 5 O 0.00552 0.04160 0.56481 6 O -0.00968 -0.00238 -0.03782 7 O 0.01070 -0.00327 -0.03702 8 O 0.01041 0.03015 -0.00472 9 O -0.00302 -0.00995 -0.01599 10 O -0.00920 0.00405 0.00367 11 O 0.00687 0.00496 0.01561 12 O 0.01133 -0.02219 0.02507 13 O 0.00967 0.00716 0.04788 14 O 0.00028 -0.00208 -0.31958 15 O 0.00052 0.00012 0.51766 16 O -0.46808 0.01335 -0.68854 17 O 0.46730 0.01303 -0.68903 18 O -0.00182 -0.00358 0.02585 19 O 0.00942 -0.01176 0.21633 20 O -0.00918 -0.00175 -0.03868 21 O 0.01024 -0.00031 -0.03712 22 O 0.02503 -0.00474 -0.03504 23 O -0.00177 -0.00348 0.06097 24 O -0.00949 -0.01061 0.00786 25 O 0.00349 -0.01561 0.01905 26 O -0.01457 -0.00138 0.01204 27 O 0.03168 0.00997 0.03529 28 O -0.00433 0.00045 0.05712 29 O 0.00065 -0.03312 -0.34486 30 O -0.00053 0.00325 0.51244 31 O -0.45280 0.00008 -0.70133 32 O 0.45231 0.00012 -0.70163 33 O -0.00845 -0.04645 -0.00893 34 O 0.00643 -0.06394 0.56293 35 O 0.00504 -0.00116 -0.05725 36 O -0.00383 -0.00162 -0.05495 37 O 0.01339 -0.02134 -0.00475 38 O -0.00166 0.01428 -0.04940 39 O -0.00157 -0.01042 0.00667 40 O 0.00148 -0.00441 0.01502 41 O 0.01339 0.01458 0.03183 42 O 0.00911 -0.00039 -0.02078 43 O 0.01574 0.00185 -0.01056 44 O 0.00030 -0.02234 1.37220 45 O 0.00025 0.00060 1.37893 46 O 0.00030 0.02362 1.37263 47 Ru 0.00016 0.01602 1.69040 48 Ru 0.00038 0.03406 -2.35402 49 Ru 0.00183 -0.03817 0.17817 50 Ru -0.00509 -0.00335 -0.33446 51 Ru -0.00589 0.01835 -0.00589 52 Ru 0.00432 -0.00203 0.00068 53 Ru 0.00142 0.03577 -0.06365 54 Ru 0.00309 -0.03068 -0.01292 55 Ru 0.00058 0.00013 1.70686 56 Ru 0.00082 -0.03446 -2.35513 57 Ru -0.00078 -0.00275 0.24338 58 Ru -0.00548 0.00951 -0.33422 59 Ru -0.00706 0.00217 0.00584 60 Ru 0.00268 -0.01326 -0.00278 61 Ru -0.00149 -0.02121 -0.05026 62 Ru -0.00847 0.02091 -0.01651 63 Ru 0.00014 -0.01661 1.69008 64 Ru 0.00017 -0.00026 -2.36011 65 Ru 0.00211 0.02952 0.17076 66 Ru -0.00330 0.00058 -0.34928 67 Ru -0.00534 -0.02136 -0.01125 68 Ru 0.00450 0.00837 -0.02516 69 Ru -0.00257 -0.02298 -0.07116 70 O 0.00382 0.03014 0.04682 71 O 0.00039 -0.04817 0.05095 72 O 0.01151 0.00801 0.06636 73 Ni 0.00518 0.00232 0.01976 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198435 -0.011189 20.166568 ( 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 -0.002406 0.036403 23.346812 ( 0.0000, 0.0000, 0.0000) 9 O 3.198002 0.007438 22.713381 ( 0.0000, 0.0000, 0.0000) 10 O 1.243033 1.554823 21.410939 ( 0.0000, 0.0000, 0.0000) 11 O 5.155578 1.555023 21.407708 ( 0.0000, 0.0000, 0.0000) 12 O -0.010721 0.048024 25.857407 ( 0.0000, 0.0000, 0.0000) 13 O 4.410189 1.555164 24.659984 ( 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 3.197472 3.106632 20.157018 ( 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 -0.001541 3.106653 23.387317 ( 0.0000, 0.0000, 0.0000) 23 O 3.198826 3.106227 22.603732 ( 0.0000, 0.0000, 0.0000) 24 O 1.243138 4.655863 21.410723 ( 0.0000, 0.0000, 0.0000) 25 O 5.155417 4.655651 21.407235 ( 0.0000, 0.0000, 0.0000) 26 O -0.005919 3.105664 25.763066 ( 0.0000, 0.0000, 0.0000) 27 O 4.409451 4.656747 24.661319 ( 0.0000, 0.0000, 0.0000) 28 O 1.976958 4.657425 24.661354 ( 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 3.198814 6.223565 20.165901 ( 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 -0.004431 6.175773 23.347643 ( 0.0000, 0.0000, 0.0000) 38 O 3.198799 6.202607 22.712224 ( 0.0000, 0.0000, 0.0000) 39 O 1.261251 7.766845 21.415511 ( 0.0000, 0.0000, 0.0000) 40 O 5.137594 7.767231 21.416082 ( 0.0000, 0.0000, 0.0000) 41 O -0.008064 6.161215 25.859429 ( 0.0000, 0.0000, 0.0000) 42 O 4.423569 7.767952 24.606138 ( 0.0000, 0.0000, 0.0000) 43 O 1.962429 7.767130 24.605662 ( 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 0.001586 -0.009814 21.445680 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199166 1.517080 21.419843 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192473 -0.036373 24.881279 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005475 1.488908 24.718646 ( 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 0.001525 3.105687 21.425373 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199386 4.695073 21.419585 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193026 3.105967 24.481907 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004786 4.722666 24.719704 ( 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 0.001420 6.220777 21.446122 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199635 7.768181 21.456355 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.193220 6.246234 24.884655 ( 0.0000, 0.0000, 0.0000) 70 O 3.196010 6.218851 26.578723 ( 0.0000, 0.0000, 0.0000) 71 O 3.193255 -0.001657 26.575877 ( 0.0000, 0.0000, 0.0000) 72 O 1.975458 1.554658 24.658661 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005549 7.768516 24.650385 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:55:17 -3.78 +inf -524.766818 3 1 +0.0001 iter: 2 08:56:12 -3.51 -2.73 -525.656869 2 1 +0.0001 iter: 3 08:57:07 -3.62 -2.08 -524.712513 2 1 +0.0001 iter: 4 08:58:02 -4.44 -3.57 -524.711496 2 1 +0.0001 iter: 5 08:58:58 -5.00 -3.73 -524.710877 2 1 +0.0001 iter: 6 08:59:53 -5.27 -3.88 -524.710207 2 1 +0.0000 iter: 7 09:00:48 -6.03 -4.01 -524.709842 2 1 +0.0000 Converged after 7 iterations. Dipole moment: (-57.344233, -52.673215, -0.294034) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000032) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, 0.000003) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000004) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, -0.000005) 69 Ru ( 0.000000, 0.000000, 0.000005) 70 O ( 0.000000, 0.000000, 0.000003) 71 O ( 0.000000, 0.000000, 0.000004) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000016) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.151924 Potential: -552.574181 External: +0.000000 XC: -384.610476 Entropy (-ST): -0.454245 Local: +23.550013 -------------------------- Free energy: -524.936965 Extrapolated: -524.709842 Dipole-layer corrected work functions: 5.700341, 6.592416 eV Spin contamination: 0.000034 electrons Fermi level: -6.14638 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22352 0.27463 -6.22352 0.27463 0 341 -6.14823 0.16976 -6.14823 0.16975 0 342 -6.12200 0.12682 -6.12200 0.12682 0 343 -6.10332 0.09904 -6.10332 0.09904 1 340 -6.21906 0.27018 -6.21906 0.27018 1 341 -6.15490 0.18084 -6.15490 0.18083 1 342 -6.13320 0.14483 -6.13320 0.14483 1 343 -6.09260 0.08479 -6.09260 0.08478 Gap: 0.015 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00033 0.02773 -0.34034 1 O -0.00006 -0.00251 0.51484 2 O -0.47237 -0.01358 -0.68575 3 O 0.47195 -0.01327 -0.68604 4 O -0.01559 0.04786 -0.01422 5 O 0.00741 0.04044 0.57243 6 O -0.01004 -0.00027 -0.03592 7 O 0.01029 -0.00096 -0.03339 8 O 0.01805 0.06233 -0.00144 9 O -0.00866 -0.01812 -0.00975 10 O -0.01683 0.00142 0.00779 11 O 0.01218 0.00299 0.02548 12 O 0.01462 -0.04951 0.01661 13 O 0.00741 0.00004 0.05013 14 O 0.00014 -0.00186 -0.31442 15 O 0.00072 0.00046 0.52167 16 O -0.47242 0.01347 -0.68559 17 O 0.47170 0.01322 -0.68593 18 O -0.00497 -0.00456 0.04645 19 O 0.01037 -0.01208 0.21048 20 O -0.00956 -0.00398 -0.03724 21 O 0.00999 -0.00291 -0.03426 22 O 0.03675 -0.00793 -0.04592 23 O -0.00739 -0.00762 0.06472 24 O -0.01790 -0.01208 0.01306 25 O 0.00691 -0.02018 0.02864 26 O -0.01830 -0.00113 -0.00116 27 O 0.04253 0.02522 0.03568 28 O 0.00942 0.01066 0.06485 29 O 0.00054 -0.03162 -0.34088 30 O -0.00027 0.00317 0.51568 31 O -0.45733 0.00008 -0.69867 32 O 0.45688 0.00012 -0.69884 33 O -0.01361 -0.05789 -0.01509 34 O 0.00754 -0.06397 0.57070 35 O 0.00106 -0.00134 -0.05070 36 O -0.00042 -0.00162 -0.04710 37 O 0.02289 -0.04720 -0.00021 38 O -0.00649 0.02450 -0.06116 39 O -0.00728 -0.01791 0.02261 40 O 0.00494 -0.00755 0.03088 41 O 0.01810 0.02845 0.03196 42 O 0.01884 -0.00166 -0.00884 43 O 0.02013 0.00075 0.00014 44 O 0.00043 -0.02187 1.35710 45 O 0.00038 0.00055 1.36446 46 O 0.00039 0.02336 1.35789 47 Ru 0.00014 0.01632 1.69700 48 Ru 0.00012 0.03380 -2.36516 49 Ru -0.00187 -0.03860 0.17347 50 Ru -0.00205 -0.00285 -0.33628 51 Ru 0.00158 0.00653 0.00223 52 Ru -0.00157 -0.01542 -0.01183 53 Ru 0.00012 0.03253 -0.03857 54 Ru 0.00416 0.00025 -0.03328 55 Ru 0.00056 0.00016 1.71231 56 Ru 0.00062 -0.03395 -2.36567 57 Ru -0.00398 -0.00386 0.24549 58 Ru -0.00268 0.00914 -0.33731 59 Ru 0.00237 -0.00115 0.01488 60 Ru -0.00203 0.00859 -0.01402 61 Ru -0.00348 -0.01357 -0.00296 62 Ru -0.00419 -0.00860 -0.02957 63 Ru 0.00014 -0.01696 1.69694 64 Ru -0.00003 -0.00053 -2.37008 65 Ru -0.00085 0.03000 0.16531 66 Ru -0.00116 0.00041 -0.34879 67 Ru 0.00340 -0.00490 -0.00421 68 Ru -0.00299 0.00278 0.01724 69 Ru -0.00406 -0.02539 -0.03849 70 O 0.00634 0.06614 0.04510 71 O 0.00462 -0.09515 0.04784 72 O 0.03772 0.00577 0.07899 73 Ni 0.00800 0.00219 0.00857 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197688 -0.009101 20.165741 ( 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 -0.001476 0.039622 23.347120 ( 0.0000, 0.0000, 0.0000) 9 O 3.197521 0.005977 22.712944 ( 0.0000, 0.0000, 0.0000) 10 O 1.242358 1.555168 21.411607 ( 0.0000, 0.0000, 0.0000) 11 O 5.155997 1.555464 21.409264 ( 0.0000, 0.0000, 0.0000) 12 O -0.010042 0.046813 25.857170 ( 0.0000, 0.0000, 0.0000) 13 O 4.409953 1.554605 24.661154 ( 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 3.197261 3.106279 20.159683 ( 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 0.000368 3.106278 23.384797 ( 0.0000, 0.0000, 0.0000) 23 O 3.198422 3.105723 22.604402 ( 0.0000, 0.0000, 0.0000) 24 O 1.242384 4.655040 21.411642 ( 0.0000, 0.0000, 0.0000) 25 O 5.155604 4.654424 21.408897 ( 0.0000, 0.0000, 0.0000) 26 O -0.006793 3.105498 25.762463 ( 0.0000, 0.0000, 0.0000) 27 O 4.410111 4.657952 24.661984 ( 0.0000, 0.0000, 0.0000) 28 O 1.978528 4.658090 24.663279 ( 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 3.198173 6.220998 20.165173 ( 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 -0.003224 6.173325 23.347930 ( 0.0000, 0.0000, 0.0000) 38 O 3.198448 6.204281 22.709214 ( 0.0000, 0.0000, 0.0000) 39 O 1.260152 7.765958 21.416939 ( 0.0000, 0.0000, 0.0000) 40 O 5.138689 7.766847 21.417880 ( 0.0000, 0.0000, 0.0000) 41 O -0.007207 6.161122 25.860003 ( 0.0000, 0.0000, 0.0000) 42 O 4.424569 7.767943 24.606280 ( 0.0000, 0.0000, 0.0000) 43 O 1.962976 7.767251 24.605931 ( 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 0.001932 -0.010259 21.446523 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198737 1.516613 21.420343 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192631 -0.036467 24.881129 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005287 1.489573 24.716135 ( 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 0.001942 3.105489 21.425514 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199001 4.695475 21.420024 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192895 3.106082 24.483064 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004514 4.721894 24.717730 ( 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 0.001812 6.221349 21.446845 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199130 7.767962 21.457391 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.193213 6.246318 24.884651 ( 0.0000, 0.0000, 0.0000) 70 O 3.196247 6.222705 26.578804 ( 0.0000, 0.0000, 0.0000) 71 O 3.193458 -0.006915 26.576288 ( 0.0000, 0.0000, 0.0000) 72 O 1.978222 1.554522 24.661156 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005126 7.768657 24.651029 ( 0.0000, 0.0000, 1.1000) 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 09:03:13 -2.60 +inf -532.888765 3 1 +0.0000 iter: 2 09:04:08 -1.51 -1.67 -605.672905 34 1 +0.0000 iter: 3 09:05:04 -1.75 -1.25 -524.868234 36 1 +0.0000 iter: 4 09:05:59 -2.52 -2.52 -524.753494 2 1 +0.0000 iter: 5 09:06:54 -3.06 -2.90 -524.725976 2 1 +0.0000 iter: 6 09:07:49 -3.54 -3.12 -524.714481 2 1 +0.0000 iter: 7 09:08:45 -3.95 -3.28 -524.717390 2 1 +0.0000 iter: 8 09:09:40 -4.74 -3.25 -524.713640 2 1 +0.0000 iter: 9 09:10:35 -4.79 -3.29 -524.710737 2 1 +0.0000 iter: 10 09:11:30 -5.12 -3.57 -524.710463 2 1 +0.0000 iter: 11 09:12:26 -5.48 -3.64 -524.710443 2 1 +0.0000 iter: 12 09:13:21 -5.99 -3.68 -524.710505 2 1 +0.0000 iter: 13 09:14:16 -5.91 -3.48 -524.710253 2 1 +0.0000 iter: 14 09:15:11 -5.98 -3.76 -524.710113 2 1 +0.0000 iter: 15 09:16:07 -6.11 -3.82 -524.709869 2 1 +0.0000 iter: 16 09:17:02 -6.42 -3.94 -524.709964 2 1 +0.0000 iter: 17 09:17:57 -6.55 -3.91 -524.709531 2 1 +0.0000 iter: 18 09:18:52 -6.86 -4.02 -524.709500 2 1 +0.0000 Converged after 18 iterations. Dipole moment: (-57.693496, -52.399987, -0.297174) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000016) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000003) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 Ru ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000016) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +390.011728 Potential: -553.385084 External: +0.000000 XC: -384.650420 Entropy (-ST): -0.453475 Local: +23.541015 -------------------------- Free energy: -524.936237 Extrapolated: -524.709500 Dipole-layer corrected work functions: 5.698155, 6.599754 eV Spin contamination: 0.000021 electrons Fermi level: -6.14895 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22651 0.27503 -6.22651 0.27502 0 341 -6.14879 0.16639 -6.14879 0.16639 0 342 -6.12460 0.12686 -6.12460 0.12686 0 343 -6.10549 0.09847 -6.10549 0.09846 1 340 -6.22306 0.27163 -6.22306 0.27163 1 341 -6.15769 0.18119 -6.15769 0.18119 1 342 -6.13631 0.14570 -6.13631 0.14570 1 343 -6.09528 0.08491 -6.09528 0.08491 No gap Forces in eV/Ang: 0 O 0.00045 0.02643 -0.33827 1 O 0.00034 -0.00144 0.51399 2 O -0.47241 -0.01347 -0.68310 3 O 0.47214 -0.01323 -0.68324 4 O 0.00081 0.02972 0.01163 5 O 0.00573 0.03973 0.59289 6 O -0.01046 0.00235 -0.03646 7 O 0.01070 0.00214 -0.03683 8 O 0.00631 -0.00506 -0.00703 9 O -0.00450 0.00063 0.04157 10 O 0.01048 -0.00853 -0.00788 11 O -0.01020 -0.01270 0.00365 12 O 0.01345 -0.00425 -0.03377 13 O 0.02591 0.00177 0.02155 14 O 0.00060 -0.00193 -0.31168 15 O 0.00083 0.00064 0.51758 16 O -0.47242 0.01327 -0.68293 17 O 0.47185 0.01309 -0.68310 18 O 0.00702 -0.00007 -0.02215 19 O 0.00731 -0.01236 0.20422 20 O -0.01041 -0.00740 -0.03675 21 O 0.01087 -0.00658 -0.03626 22 O 0.00070 -0.00177 0.00055 23 O -0.00547 0.00336 0.15895 24 O 0.01166 0.01002 -0.00611 25 O -0.00944 0.01356 0.00664 26 O -0.00165 -0.00024 -0.05465 27 O 0.03385 0.01425 0.01460 28 O -0.01727 0.01229 0.02820 29 O 0.00068 -0.03022 -0.33907 30 O 0.00008 0.00160 0.51477 31 O -0.45655 0.00020 -0.69562 32 O 0.45608 0.00025 -0.69566 33 O -0.00015 -0.03069 0.00264 34 O 0.00519 -0.06473 0.59294 35 O -0.00142 -0.00140 -0.04619 36 O 0.00214 -0.00191 -0.04597 37 O 0.01022 -0.00833 0.00414 38 O -0.00533 -0.00285 0.03547 39 O 0.01971 -0.00408 -0.00156 40 O -0.03028 -0.00132 -0.00355 41 O 0.01230 -0.00161 -0.02968 42 O 0.01667 -0.00734 -0.03800 43 O -0.00943 -0.00833 -0.02704 44 O 0.00032 -0.01991 1.37099 45 O 0.00020 0.00070 1.38030 46 O 0.00027 0.02157 1.37173 47 Ru 0.00020 0.01607 1.69363 48 Ru -0.00027 0.02953 -2.34710 49 Ru -0.00103 -0.03323 0.17678 50 Ru -0.00357 -0.00369 -0.32754 51 Ru -0.01815 0.03697 -0.01094 52 Ru 0.01211 -0.00345 -0.00127 53 Ru 0.02950 0.02501 0.02359 54 Ru 0.01832 -0.03584 0.07834 55 Ru 0.00056 0.00017 1.70961 56 Ru 0.00026 -0.02968 -2.34758 57 Ru -0.00221 -0.00497 0.27666 58 Ru -0.00424 0.01059 -0.32744 59 Ru -0.01859 -0.00252 -0.00700 60 Ru 0.00833 -0.04210 -0.01442 61 Ru 0.03964 -0.00669 -0.01188 62 Ru 0.00428 0.03570 0.05890 63 Ru 0.00019 -0.01677 1.69362 64 Ru -0.00016 -0.00053 -2.35437 65 Ru -0.00019 0.02472 0.16963 66 Ru -0.00349 0.00070 -0.34313 67 Ru -0.02409 -0.06816 -0.01315 68 Ru 0.01742 0.02217 -0.07694 69 Ru 0.02810 -0.00523 -0.00544 70 O 0.00163 0.01883 0.02006 71 O 0.00425 -0.04242 -0.00456 72 O -0.01655 0.00316 0.04438 73 Ni 0.00637 -0.00290 0.00107 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197569 -0.008052 20.165725 ( 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 -0.001216 0.040037 23.346942 ( 0.0000, 0.0000, 0.0000) 9 O 3.197379 0.005404 22.713177 ( 0.0000, 0.0000, 0.0000) 10 O 1.242440 1.555247 21.411709 ( 0.0000, 0.0000, 0.0000) 11 O 5.155910 1.555511 21.409726 ( 0.0000, 0.0000, 0.0000) 12 O -0.009698 0.046781 25.856410 ( 0.0000, 0.0000, 0.0000) 13 O 4.410147 1.554471 24.661657 ( 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 3.197350 3.106172 20.160022 ( 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 0.000819 3.106174 23.384144 ( 0.0000, 0.0000, 0.0000) 23 O 3.198302 3.105653 22.606369 ( 0.0000, 0.0000, 0.0000) 24 O 1.242467 4.654914 21.411826 ( 0.0000, 0.0000, 0.0000) 25 O 5.155480 4.654267 21.409423 ( 0.0000, 0.0000, 0.0000) 26 O -0.007000 3.105397 25.761294 ( 0.0000, 0.0000, 0.0000) 27 O 4.410302 4.658278 24.662308 ( 0.0000, 0.0000, 0.0000) 28 O 1.978776 4.658317 24.664033 ( 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 3.198063 6.219863 20.165138 ( 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 -0.002837 6.172876 23.347871 ( 0.0000, 0.0000, 0.0000) 38 O 3.198326 6.204863 22.708804 ( 0.0000, 0.0000, 0.0000) 39 O 1.260060 7.765733 21.417159 ( 0.0000, 0.0000, 0.0000) 40 O 5.138743 7.766754 21.418198 ( 0.0000, 0.0000, 0.0000) 41 O -0.006858 6.160790 25.859443 ( 0.0000, 0.0000, 0.0000) 42 O 4.424950 7.767862 24.605882 ( 0.0000, 0.0000, 0.0000) 43 O 1.962841 7.767213 24.605635 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001800 -0.009904 21.446517 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198806 1.516960 21.421517 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193087 -0.036481 24.881195 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005045 1.489266 24.715877 ( 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 0.001792 3.105438 21.424959 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199033 4.694502 21.421020 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193358 3.106108 24.483784 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.004374 4.722160 24.717377 ( 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 0.001590 6.220590 21.446827 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199267 7.768201 21.456100 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.193582 6.246565 24.884352 ( 0.0000, 0.0000, 0.0000) 70 O 3.196245 6.223640 26.578669 ( 0.0000, 0.0000, 0.0000) 71 O 3.193473 -0.008425 26.575982 ( 0.0000, 0.0000, 0.0000) 72 O 1.978618 1.554493 24.662173 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004969 7.768665 24.651247 ( 0.0000, 0.0000, 1.1000) 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 09:21:18 -3.66 +inf -525.238277 3 1 +0.0000 iter: 2 09:22:13 -2.61 -2.23 -534.905449 3 1 +0.0000 iter: 3 09:23:08 -2.74 -1.57 -524.735427 3 1 +0.0000 iter: 4 09:24:04 -3.67 -3.00 -524.723296 3 1 +0.0000 iter: 5 09:24:59 -4.38 -3.14 -524.713052 2 1 +0.0000 iter: 6 09:25:54 -4.89 -3.54 -524.710664 2 1 +0.0000 iter: 7 09:26:49 -5.34 -3.70 -524.710489 2 1 +0.0000 iter: 8 09:27:45 -5.40 -3.79 -524.710518 2 1 +0.0000 iter: 9 09:28:40 -6.16 -3.92 -524.710031 2 1 +0.0000 iter: 10 09:29:35 -6.10 -3.79 -524.710085 2 1 +0.0000 iter: 11 09:30:31 -6.10 -4.15 -524.709914 2 1 +0.0000 Converged after 11 iterations. Dipole moment: (-57.780469, -52.360889, -0.296961) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000030) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 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, -0.000002) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000002) 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, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000002) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 Ru ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000021) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.219836 Potential: -552.601196 External: +0.000000 XC: -384.643097 Entropy (-ST): -0.453316 Local: +23.541201 -------------------------- Free energy: -524.936572 Extrapolated: -524.709914 Dipole-layer corrected work functions: 5.698524, 6.599477 eV Spin contamination: 0.000019 electrons Fermi level: -6.14900 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22678 0.27524 -6.22677 0.27523 0 341 -6.14864 0.16606 -6.14863 0.16605 0 342 -6.12405 0.12593 -6.12405 0.12593 0 343 -6.10486 0.09753 -6.10486 0.09753 1 340 -6.22368 0.27221 -6.22368 0.27221 1 341 -6.15797 0.18157 -6.15796 0.18156 1 342 -6.13650 0.14594 -6.13650 0.14594 1 343 -6.09523 0.08479 -6.09522 0.08478 No gap Forces in eV/Ang: 0 O 0.00018 0.02719 -0.33753 1 O 0.00070 -0.00233 0.51644 2 O -0.46792 -0.01321 -0.68749 3 O 0.46769 -0.01300 -0.68760 4 O 0.00412 -0.01067 0.02065 5 O 0.00650 0.04127 0.59853 6 O -0.01148 0.00231 -0.03520 7 O 0.01161 0.00197 -0.03449 8 O 0.00479 -0.03841 -0.01133 9 O -0.00477 0.03120 0.05400 10 O 0.01519 -0.01302 -0.01213 11 O -0.01757 -0.01779 -0.00200 12 O 0.01353 0.02225 -0.03767 13 O 0.02967 0.00290 0.02218 14 O 0.00027 -0.00234 -0.31330 15 O 0.00104 0.00105 0.52206 16 O -0.46788 0.01298 -0.68734 17 O 0.46736 0.01283 -0.68747 18 O 0.00922 0.01058 -0.03814 19 O 0.00690 -0.01247 0.21724 20 O -0.01146 -0.00745 -0.03563 21 O 0.01177 -0.00646 -0.03411 22 O -0.00836 0.00373 0.01029 23 O -0.00342 0.01482 0.16456 24 O 0.01604 0.02289 -0.01159 25 O -0.00970 0.03170 0.00113 26 O 0.00500 -0.00418 -0.05526 27 O 0.02926 0.00386 0.01713 28 O -0.04173 0.01006 0.02796 29 O 0.00047 -0.03094 -0.33841 30 O 0.00042 0.00220 0.51558 31 O -0.45186 0.00021 -0.69977 32 O 0.45143 0.00025 -0.69977 33 O 0.00218 0.01539 0.00481 34 O 0.00606 -0.06775 0.59805 35 O 0.00095 -0.00148 -0.04536 36 O -0.00044 -0.00201 -0.04404 37 O 0.00926 0.01022 0.00456 38 O -0.00736 -0.03373 0.08506 39 O 0.04316 0.00701 -0.00812 40 O -0.06184 0.00424 -0.01148 41 O 0.01287 -0.01978 -0.03470 42 O 0.00934 -0.01295 -0.04001 43 O -0.02007 -0.01486 -0.02992 44 O 0.00037 -0.02010 1.36719 45 O 0.00022 0.00078 1.37713 46 O 0.00029 0.02177 1.36796 47 Ru 0.00014 0.01599 1.69064 48 Ru -0.00041 0.02956 -2.34580 49 Ru -0.00254 -0.02554 0.17889 50 Ru -0.00240 -0.00522 -0.32563 51 Ru -0.00850 0.01923 -0.00760 52 Ru 0.00059 -0.02097 -0.02855 53 Ru 0.01715 0.02444 0.01837 54 Ru 0.02365 -0.03072 0.08847 55 Ru 0.00047 0.00020 1.70733 56 Ru 0.00013 -0.03000 -2.34617 57 Ru -0.00249 -0.00541 0.28664 58 Ru -0.00285 0.01213 -0.32675 59 Ru -0.00706 -0.00734 0.00000 60 Ru -0.00335 -0.00286 -0.04004 61 Ru 0.02684 -0.00483 -0.03377 62 Ru 0.01314 0.03129 0.07926 63 Ru 0.00013 -0.01675 1.69063 64 Ru -0.00031 -0.00030 -2.35268 65 Ru -0.00176 0.01756 0.17276 66 Ru -0.00218 0.00004 -0.33864 67 Ru -0.00935 -0.03647 -0.01051 68 Ru 0.00153 0.00837 -0.02240 69 Ru 0.01613 -0.01035 0.00558 70 O -0.00231 0.01026 0.02225 71 O 0.00130 -0.03843 -0.00035 72 O -0.05233 -0.00167 0.04362 73 Ni 0.01222 -0.00426 -0.00290 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197554 -0.006564 20.166039 ( 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 -0.000595 0.039373 23.346130 ( 0.0000, 0.0000, 0.0000) 9 O 3.196947 0.004867 22.715569 ( 0.0000, 0.0000, 0.0000) 10 O 1.243117 1.554838 21.411644 ( 0.0000, 0.0000, 0.0000) 11 O 5.155263 1.554879 21.410657 ( 0.0000, 0.0000, 0.0000) 12 O -0.008585 0.046562 25.853528 ( 0.0000, 0.0000, 0.0000) 13 O 4.411295 1.554325 24.663192 ( 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 3.197928 3.106253 20.158692 ( 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 0.001224 3.106055 23.383231 ( 0.0000, 0.0000, 0.0000) 23 O 3.197996 3.105967 22.612968 ( 0.0000, 0.0000, 0.0000) 24 O 1.243190 4.655546 21.411919 ( 0.0000, 0.0000, 0.0000) 25 O 5.154988 4.655152 21.410555 ( 0.0000, 0.0000, 0.0000) 26 O -0.007050 3.105012 25.756757 ( 0.0000, 0.0000, 0.0000) 27 O 4.411258 4.658935 24.663287 ( 0.0000, 0.0000, 0.0000) 28 O 1.978271 4.658954 24.666154 ( 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 3.197989 6.218434 20.164961 ( 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 -0.001806 6.172536 23.347836 ( 0.0000, 0.0000, 0.0000) 38 O 3.197825 6.205320 22.710851 ( 0.0000, 0.0000, 0.0000) 39 O 1.261206 7.765524 21.417164 ( 0.0000, 0.0000, 0.0000) 40 O 5.137022 7.766701 21.418179 ( 0.0000, 0.0000, 0.0000) 41 O -0.005770 6.160319 25.857020 ( 0.0000, 0.0000, 0.0000) 42 O 4.425791 7.767255 24.603891 ( 0.0000, 0.0000, 0.0000) 43 O 1.961970 7.766675 24.604206 ( 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 0.001294 -0.008614 21.446073 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199074 1.517487 21.423978 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194692 -0.036177 24.882224 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003920 1.487744 24.717416 ( 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 0.001238 3.105172 21.423678 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199104 4.691907 21.422772 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195183 3.106212 24.483767 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.003693 4.723592 24.718396 ( 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 0.000826 6.217866 21.446274 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199707 7.769041 21.452367 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.194914 6.247073 24.884223 ( 0.0000, 0.0000, 0.0000) 70 O 3.196155 6.225906 26.578914 ( 0.0000, 0.0000, 0.0000) 71 O 3.193567 -0.012658 26.575113 ( 0.0000, 0.0000, 0.0000) 72 O 1.977960 1.554529 24.665488 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.004324 7.768531 24.651153 ( 0.0000, 0.0000, 1.1000) 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 09:32:56 -3.13 +inf -524.821515 3 1 +0.0000 iter: 2 09:33:51 -3.16 -2.56 -526.284335 3 1 +0.0000 iter: 3 09:34:46 -3.37 -2.02 -524.719680 3 1 +0.0000 iter: 4 09:35:41 -4.09 -3.12 -524.714062 2 1 +0.0001 iter: 5 09:36:37 -4.59 -3.39 -524.711789 2 1 +0.0001 iter: 6 09:37:32 -5.15 -3.60 -524.711426 2 1 +0.0001 iter: 7 09:38:27 -5.32 -3.66 -524.710475 2 1 +0.0001 iter: 8 09:39:22 -6.05 -3.62 -524.710685 2 1 +0.0001 iter: 9 09:40:19 -6.04 -3.79 -524.710466 2 1 +0.0001 iter: 10 09:41:14 -6.04 -3.87 -524.710619 2 1 +0.0001 iter: 11 09:42:09 -6.41 -3.90 -524.710486 2 1 +0.0001 iter: 12 09:43:04 -6.64 -3.96 -524.710736 2 1 +0.0001 iter: 13 09:43:59 -6.47 -3.95 -524.710618 2 1 +0.0001 iter: 14 09:44:54 -6.43 -4.09 -524.710679 2 1 +0.0001 Converged after 14 iterations. Dipole moment: (-58.037342, -52.128543, -0.292718) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000058) 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, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 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, 0.000003) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000004) 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, -0.000003) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000005) 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, 0.000003) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000034) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.544953 Potential: -552.837669 External: +0.000000 XC: -384.730114 Entropy (-ST): -0.452577 Local: +23.538440 -------------------------- Free energy: -524.936968 Extrapolated: -524.710679 Dipole-layer corrected work functions: 5.697920, 6.586002 eV Spin contamination: 0.000030 electrons Fermi level: -6.14196 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21947 0.27498 -6.21947 0.27498 0 341 -6.14313 0.16862 -6.14312 0.16861 0 342 -6.11630 0.12481 -6.11630 0.12481 0 343 -6.09770 0.09737 -6.09770 0.09737 1 340 -6.21673 0.27230 -6.21673 0.27230 1 341 -6.15068 0.18117 -6.15068 0.18116 1 342 -6.12921 0.14553 -6.12921 0.14553 1 343 -6.08782 0.08433 -6.08782 0.08432 Gap: 0.014 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.02648 -0.33954 1 O 0.00100 -0.00293 0.51367 2 O -0.46802 -0.01299 -0.68658 3 O 0.46787 -0.01283 -0.68679 4 O 0.00928 -0.02344 0.02631 5 O 0.00422 0.04115 0.59980 6 O -0.00693 0.00148 -0.04081 7 O 0.00743 0.00167 -0.04004 8 O 0.00370 -0.04830 -0.01844 9 O -0.00149 0.05537 0.04748 10 O 0.00814 -0.01119 -0.01327 11 O -0.02379 -0.01476 -0.00456 12 O 0.00748 -0.00993 0.02444 13 O 0.01728 -0.00516 0.03036 14 O 0.00016 -0.00249 -0.31612 15 O 0.00084 0.00198 0.52015 16 O -0.46792 0.01268 -0.68640 17 O 0.46749 0.01260 -0.68661 18 O 0.01145 0.01038 -0.00093 19 O 0.00309 -0.01222 0.20609 20 O -0.00651 -0.00644 -0.04267 21 O 0.00727 -0.00617 -0.04136 22 O -0.01445 0.00397 -0.00713 23 O 0.00049 0.01195 0.08133 24 O 0.00764 0.01124 -0.01711 25 O -0.01535 0.02187 -0.00487 26 O 0.02450 -0.00258 -0.01037 27 O 0.02563 -0.00260 0.02663 28 O -0.01597 -0.00350 0.02828 29 O 0.00028 -0.03085 -0.34082 30 O 0.00076 0.00243 0.50755 31 O -0.45232 0.00020 -0.69942 32 O 0.45216 0.00023 -0.69938 33 O 0.00768 0.03056 0.01998 34 O 0.00251 -0.07107 0.60063 35 O 0.00305 -0.00150 -0.04546 36 O -0.00276 -0.00179 -0.04512 37 O 0.00644 0.01397 -0.00748 38 O -0.00508 -0.05546 0.08386 39 O 0.02710 0.00862 -0.03386 40 O -0.04931 0.00126 -0.03311 41 O 0.01009 0.01464 0.02364 42 O 0.01938 -0.00684 -0.02594 43 O 0.00932 -0.01028 -0.01904 44 O 0.00058 -0.02111 1.36906 45 O 0.00044 0.00058 1.37865 46 O 0.00046 0.02281 1.37033 47 Ru 0.00003 0.01546 1.69539 48 Ru -0.00061 0.03063 -2.34803 49 Ru -0.00288 -0.01721 0.16905 50 Ru -0.00159 -0.00544 -0.34090 51 Ru 0.01253 -0.05620 0.00693 52 Ru -0.01556 -0.03288 -0.04172 53 Ru -0.02597 0.00024 -0.08176 54 Ru 0.01407 0.04143 -0.02148 55 Ru 0.00022 0.00029 1.71245 56 Ru -0.00011 -0.03147 -2.34771 57 Ru -0.00083 -0.00652 0.27203 58 Ru -0.00176 0.01259 -0.34306 59 Ru 0.01542 -0.00373 0.04206 60 Ru -0.01399 0.08760 -0.04393 61 Ru -0.02557 0.00533 0.09415 62 Ru 0.01319 -0.04666 -0.01015 63 Ru 0.00000 -0.01636 1.69573 64 Ru -0.00087 -0.00007 -2.35324 65 Ru -0.00188 0.01145 0.16775 66 Ru -0.00113 0.00013 -0.34350 67 Ru 0.01853 0.08351 0.01061 68 Ru -0.02863 -0.03015 0.08503 69 Ru -0.02460 -0.01024 -0.00497 70 O 0.00271 0.01760 0.01613 71 O 0.00958 -0.06107 0.06524 72 O -0.02186 -0.00135 0.04076 73 Ni 0.01376 -0.00739 -0.03367 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197851 -0.005930 20.166331 ( 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 -0.000240 0.039536 23.345138 ( 0.0000, 0.0000, 0.0000) 9 O 3.196600 0.004962 22.718284 ( 0.0000, 0.0000, 0.0000) 10 O 1.243458 1.554523 21.411521 ( 0.0000, 0.0000, 0.0000) 11 O 5.154895 1.554360 21.411281 ( 0.0000, 0.0000, 0.0000) 12 O -0.007839 0.046503 25.851161 ( 0.0000, 0.0000, 0.0000) 13 O 4.412009 1.553556 24.663866 ( 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 3.198787 3.106372 20.158437 ( 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 0.001146 3.105958 23.381111 ( 0.0000, 0.0000, 0.0000) 23 O 3.197677 3.106169 22.619927 ( 0.0000, 0.0000, 0.0000) 24 O 1.243588 4.655944 21.411813 ( 0.0000, 0.0000, 0.0000) 25 O 5.154715 4.655819 21.411238 ( 0.0000, 0.0000, 0.0000) 26 O -0.006641 3.104726 25.753855 ( 0.0000, 0.0000, 0.0000) 27 O 4.412303 4.659894 24.663783 ( 0.0000, 0.0000, 0.0000) 28 O 1.978164 4.659877 24.667175 ( 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 3.198172 6.217969 20.164817 ( 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 -0.001070 6.171295 23.347416 ( 0.0000, 0.0000, 0.0000) 38 O 3.197366 6.205393 22.713449 ( 0.0000, 0.0000, 0.0000) 39 O 1.261823 7.765364 21.416714 ( 0.0000, 0.0000, 0.0000) 40 O 5.135944 7.766623 21.417537 ( 0.0000, 0.0000, 0.0000) 41 O -0.005127 6.159585 25.855029 ( 0.0000, 0.0000, 0.0000) 42 O 4.426248 7.766771 24.602980 ( 0.0000, 0.0000, 0.0000) 43 O 1.961960 7.766204 24.603618 ( 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 0.001455 -0.008953 21.445517 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199080 1.517398 21.425584 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195145 -0.036130 24.882327 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003312 1.487883 24.716337 ( 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 0.001429 3.104991 21.423880 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199048 4.691921 21.424042 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195681 3.106557 24.488758 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.003285 4.723274 24.717347 ( 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 0.000946 6.217954 21.445611 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199563 7.769096 21.452944 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195112 6.247154 24.884979 ( 0.0000, 0.0000, 0.0000) 70 O 3.195934 6.227211 26.579228 ( 0.0000, 0.0000, 0.0000) 71 O 3.193623 -0.015663 26.575088 ( 0.0000, 0.0000, 0.0000) 72 O 1.978210 1.554166 24.667443 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003871 7.768312 24.648888 ( 0.0000, 0.0000, 1.1000) 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 09:47:19 -3.37 +inf -524.730995 2 1 +0.0001 iter: 2 09:48:14 -3.78 -2.90 -525.038507 3 1 +0.0001 iter: 3 09:49:09 -4.10 -2.34 -524.711302 2 1 +0.0001 iter: 4 09:50:04 -4.89 -3.46 -524.711307 2 1 +0.0001 iter: 5 09:50:59 -5.25 -3.53 -524.710449 2 1 +0.0001 iter: 6 09:51:54 -5.36 -3.69 -524.710133 2 1 +0.0001 iter: 7 09:52:49 -5.74 -3.90 -524.710588 2 1 +0.0001 iter: 8 09:53:44 -6.02 -3.78 -524.709963 2 1 +0.0001 iter: 9 09:54:40 -6.26 -3.89 -524.710128 2 1 +0.0001 iter: 10 09:55:35 -6.49 -4.11 -524.710037 2 1 +0.0001 Converged after 10 iterations. Dipole moment: (-58.272056, -51.921356, -0.291112) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000066) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 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, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000004) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000006) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, -0.000002) 69 Ru ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, 0.000002) 71 O ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000037) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.881940 Potential: -553.145352 External: +0.000000 XC: -384.753658 Entropy (-ST): -0.452589 Local: +23.533328 -------------------------- Free energy: -524.936332 Extrapolated: -524.710037 Dipole-layer corrected work functions: 5.697863, 6.581073 eV Spin contamination: 0.000028 electrons Fermi level: -6.13947 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21686 0.27486 -6.21685 0.27486 0 341 -6.14115 0.16947 -6.14114 0.16946 0 342 -6.11457 0.12601 -6.11457 0.12600 0 343 -6.09597 0.09843 -6.09597 0.09842 1 340 -6.21431 0.27237 -6.21431 0.27237 1 341 -6.14797 0.18081 -6.14797 0.18080 1 342 -6.12643 0.14506 -6.12643 0.14505 1 343 -6.08494 0.08384 -6.08493 0.08383 Gap: 0.015 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00036 0.02448 -0.33944 1 O 0.00070 -0.00267 0.51386 2 O -0.46791 -0.01290 -0.68639 3 O 0.46773 -0.01278 -0.68671 4 O 0.01413 0.00545 0.02055 5 O 0.00352 0.04258 0.60258 6 O -0.00589 0.00126 -0.03884 7 O 0.00649 0.00169 -0.03705 8 O 0.00584 -0.04579 -0.01220 9 O -0.00034 0.04556 0.06351 10 O 0.01236 -0.00077 -0.01447 11 O -0.03306 -0.00743 -0.00523 12 O 0.00698 -0.02080 0.06178 13 O 0.01473 -0.01513 0.03114 14 O 0.00049 -0.00205 -0.31426 15 O 0.00033 0.00183 0.52182 16 O -0.46773 0.01257 -0.68622 17 O 0.46731 0.01253 -0.68653 18 O 0.01348 -0.00440 0.03288 19 O 0.00241 -0.01191 0.18774 20 O -0.00576 -0.00638 -0.04017 21 O 0.00660 -0.00638 -0.03781 22 O -0.01512 -0.00118 -0.03039 23 O -0.00040 0.00069 0.04399 24 O 0.01417 -0.01256 -0.02128 25 O -0.03184 -0.00089 -0.00807 26 O 0.04200 -0.00030 0.02239 27 O 0.02653 -0.00258 0.02951 28 O 0.02123 -0.00940 0.01624 29 O 0.00061 -0.02893 -0.34076 30 O 0.00056 0.00239 0.50851 31 O -0.45212 0.00022 -0.69893 32 O 0.45203 0.00025 -0.69898 33 O 0.01135 0.00078 0.03515 34 O 0.00160 -0.07160 0.60522 35 O 0.00011 -0.00133 -0.04249 36 O 0.00009 -0.00157 -0.04222 37 O 0.01013 0.00542 -0.00637 38 O -0.00612 -0.04361 0.05609 39 O 0.00053 -0.00186 -0.04556 40 O -0.01187 -0.00767 -0.04530 41 O 0.01028 0.01875 0.05795 42 O 0.03419 -0.00028 -0.01521 43 O 0.02930 -0.00697 -0.01026 44 O 0.00053 -0.02092 1.36828 45 O 0.00043 0.00057 1.37726 46 O 0.00040 0.02246 1.36946 47 Ru 0.00003 0.01507 1.69421 48 Ru -0.00040 0.02981 -2.34827 49 Ru -0.00144 -0.01283 0.18177 50 Ru -0.00258 -0.00375 -0.33725 51 Ru 0.00037 -0.03487 -0.00533 52 Ru -0.00494 -0.01647 -0.02510 53 Ru -0.02535 -0.00236 -0.10408 54 Ru 0.00311 0.00877 -0.02722 55 Ru 0.00008 0.00032 1.71062 56 Ru -0.00003 -0.03050 -2.34808 57 Ru 0.00194 -0.00637 0.27887 58 Ru -0.00255 0.01126 -0.33761 59 Ru 0.00288 0.00667 0.02059 60 Ru -0.00347 0.06541 -0.02157 61 Ru -0.02354 -0.00483 0.02669 62 Ru 0.00513 -0.00954 -0.02698 63 Ru 0.00000 -0.01602 1.69451 64 Ru -0.00073 -0.00024 -2.35268 65 Ru -0.00103 0.00764 0.17904 66 Ru -0.00189 0.00128 -0.35233 67 Ru 0.00810 0.05422 0.00586 68 Ru -0.01748 -0.02683 0.05260 69 Ru -0.02261 0.00012 -0.03356 70 O 0.00405 0.02545 0.02144 71 O 0.01499 -0.07674 0.09737 72 O 0.02433 0.00283 0.02917 73 Ni 0.00864 -0.01014 -0.02505 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198657 -0.003555 20.167270 ( 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 0.000974 0.039257 23.342740 ( 0.0000, 0.0000, 0.0000) 9 O 3.195678 0.005615 22.726318 ( 0.0000, 0.0000, 0.0000) 10 O 1.244593 1.553892 21.411183 ( 0.0000, 0.0000, 0.0000) 11 O 5.153195 1.553088 21.413082 ( 0.0000, 0.0000, 0.0000) 12 O -0.005748 0.045148 25.847176 ( 0.0000, 0.0000, 0.0000) 13 O 4.413944 1.551456 24.666413 ( 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 3.200918 3.106298 20.159234 ( 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 0.001042 3.105584 23.375372 ( 0.0000, 0.0000, 0.0000) 23 O 3.196851 3.106467 22.635003 ( 0.0000, 0.0000, 0.0000) 24 O 1.244901 4.656293 21.411396 ( 0.0000, 0.0000, 0.0000) 25 O 5.153149 4.656987 21.413122 ( 0.0000, 0.0000, 0.0000) 26 O -0.004824 3.104036 25.746995 ( 0.0000, 0.0000, 0.0000) 27 O 4.415244 4.662119 24.665734 ( 0.0000, 0.0000, 0.0000) 28 O 1.979096 4.661706 24.670223 ( 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 3.198685 6.215997 20.165320 ( 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 0.001194 6.168320 23.346478 ( 0.0000, 0.0000, 0.0000) 38 O 3.196068 6.205134 22.720004 ( 0.0000, 0.0000, 0.0000) 39 O 1.262979 7.764668 21.414993 ( 0.0000, 0.0000, 0.0000) 40 O 5.133587 7.766113 21.415464 ( 0.0000, 0.0000, 0.0000) 41 O -0.003145 6.158764 25.851987 ( 0.0000, 0.0000, 0.0000) 42 O 4.428581 7.765694 24.600447 ( 0.0000, 0.0000, 0.0000) 43 O 1.962496 7.765005 24.601984 ( 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 0.001596 -0.010064 21.444400 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199048 1.516831 21.429030 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196108 -0.036455 24.881418 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001779 1.487682 24.713875 ( 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 0.001696 3.104746 21.424067 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198892 4.692729 21.426720 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196804 3.107320 24.497422 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002073 4.723174 24.714847 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001106 6.218469 21.444580 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198998 7.768821 21.454233 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195552 6.247885 24.886577 ( 0.0000, 0.0000, 0.0000) 70 O 3.195630 6.232048 26.579819 ( 0.0000, 0.0000, 0.0000) 71 O 3.194228 -0.025947 26.576731 ( 0.0000, 0.0000, 0.0000) 72 O 1.980121 1.553559 24.673126 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002568 7.767611 24.643925 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:58:00 -2.71 +inf -524.737508 3 1 +0.0001 iter: 2 09:58:55 -3.55 -2.89 -524.721565 3 1 +0.0001 iter: 3 09:59:50 -4.09 -2.92 -524.766927 3 1 +0.0001 iter: 4 10:00:45 -4.47 -2.71 -524.706771 2 1 +0.0001 iter: 5 10:01:40 -5.06 -3.35 -524.705573 2 1 +0.0001 iter: 6 10:02:35 -5.21 -3.55 -524.705320 2 1 +0.0001 iter: 7 10:03:31 -5.61 -3.63 -524.705036 2 1 +0.0001 iter: 8 10:04:26 -5.87 -3.69 -524.705480 2 1 +0.0000 iter: 9 10:05:21 -6.30 -3.63 -524.704766 2 1 +0.0000 iter: 10 10:06:16 -6.13 -3.66 -524.704932 2 1 +0.0001 iter: 11 10:07:11 -5.93 -3.74 -524.704592 2 1 +0.0001 iter: 12 10:08:06 -5.95 -3.88 -524.704471 2 1 +0.0001 iter: 13 10:09:01 -5.97 -3.92 -524.704201 2 1 +0.0001 iter: 14 10:09:56 -6.42 -3.83 -524.704437 2 1 +0.0000 iter: 15 10:10:52 -6.08 -4.01 -524.704212 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-58.975847, -51.097691, -0.288678) |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, 0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 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, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000002) 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, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000008) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.706479 Potential: -552.983019 External: +0.000000 XC: -384.741909 Entropy (-ST): -0.453170 Local: +23.540821 -------------------------- Free energy: -524.930797 Extrapolated: -524.704212 Dipole-layer corrected work functions: 5.699403, 6.575227 eV Spin contamination: 0.000012 electrons Fermi level: -6.13732 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21398 0.27417 -6.21398 0.27417 0 341 -6.14037 0.17176 -6.14037 0.17176 0 342 -6.11468 0.12957 -6.11468 0.12957 0 343 -6.09544 0.10069 -6.09544 0.10069 1 340 -6.21159 0.27180 -6.21159 0.27180 1 341 -6.14518 0.17976 -6.14518 0.17975 1 342 -6.12339 0.14360 -6.12339 0.14360 1 343 -6.08167 0.08244 -6.08167 0.08244 Gap: 0.017 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00057 0.02297 -0.34113 1 O 0.00009 -0.00108 0.51723 2 O -0.47003 -0.01266 -0.68738 3 O 0.46989 -0.01258 -0.68800 4 O 0.00093 -0.04199 0.03927 5 O 0.00457 0.04245 0.58956 6 O -0.00494 0.00131 -0.04729 7 O 0.00637 0.00383 -0.04085 8 O 0.00793 -0.04143 0.00093 9 O 0.00313 0.01346 -0.08823 10 O -0.01661 0.00514 -0.00397 11 O 0.01074 0.00854 -0.01340 12 O -0.00439 -0.04897 0.09266 13 O -0.01116 0.03526 0.04666 14 O 0.00074 -0.00119 -0.31560 15 O -0.00095 0.00148 0.52414 16 O -0.46971 0.01224 -0.68728 17 O 0.46949 0.01226 -0.68783 18 O -0.02103 -0.00634 0.11263 19 O 0.00167 -0.01177 0.20616 20 O -0.00536 -0.00644 -0.04686 21 O 0.00702 -0.00907 -0.04073 22 O 0.00534 -0.01205 0.10158 23 O 0.00223 -0.00599 -0.35274 24 O -0.02331 -0.03676 -0.01893 25 O 0.00653 -0.03464 -0.02158 26 O 0.03757 0.00525 0.11457 27 O -0.04386 -0.04446 0.04981 28 O 0.03055 -0.05885 0.01030 29 O 0.00069 -0.02811 -0.34270 30 O 0.00022 0.00109 0.51438 31 O -0.45417 0.00030 -0.69963 32 O 0.45418 0.00030 -0.70001 33 O 0.00261 0.04241 0.06842 34 O 0.00141 -0.07215 0.58963 35 O -0.00449 -0.00099 -0.03949 36 O 0.00455 -0.00057 -0.03606 37 O 0.00249 0.04266 -0.05364 38 O 0.00280 -0.01949 -0.07024 39 O -0.01175 0.00782 -0.03481 40 O 0.02960 -0.00778 -0.02042 41 O 0.00230 0.06989 0.09733 42 O -0.00285 0.00660 0.02025 43 O 0.04696 0.01336 0.01437 44 O 0.00059 -0.02026 1.36090 45 O 0.00069 0.00049 1.37234 46 O 0.00053 0.02173 1.36133 47 Ru 0.00007 0.01446 1.69407 48 Ru -0.00015 0.02753 -2.35685 49 Ru -0.00163 -0.01068 0.18546 50 Ru -0.00179 0.00087 -0.34057 51 Ru -0.01112 -0.01724 -0.02476 52 Ru -0.00967 0.06482 0.04858 53 Ru 0.00825 -0.02535 0.01187 54 Ru 0.00494 -0.00794 -0.07165 55 Ru -0.00013 0.00053 1.70928 56 Ru -0.00007 -0.02756 -2.35652 57 Ru 0.00282 -0.00686 0.28777 58 Ru -0.00177 0.00592 -0.34150 59 Ru -0.01567 0.00565 -0.05226 60 Ru -0.00074 -0.02866 0.06484 61 Ru 0.01313 -0.00986 0.14380 62 Ru 0.01166 -0.03980 -0.06171 63 Ru 0.00003 -0.01571 1.69462 64 Ru -0.00060 -0.00081 -2.36087 65 Ru -0.00106 0.00712 0.17420 66 Ru -0.00127 0.00204 -0.36356 67 Ru -0.00633 0.02870 -0.00131 68 Ru -0.01505 -0.00302 0.09722 69 Ru 0.02353 0.00947 -0.06068 70 O 0.01736 0.02144 0.05164 71 O 0.02639 -0.06559 0.00426 72 O 0.00255 0.03228 -0.01259 73 Ni 0.00244 -0.01148 0.00783 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198428 -0.005477 20.167116 ( 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 0.000400 0.039024 23.344088 ( 0.0000, 0.0000, 0.0000) 9 O 3.196190 0.006112 22.722483 ( 0.0000, 0.0000, 0.0000) 10 O 1.243935 1.554238 21.411199 ( 0.0000, 0.0000, 0.0000) 11 O 5.153845 1.553727 21.411928 ( 0.0000, 0.0000, 0.0000) 12 O -0.006917 0.045475 25.850765 ( 0.0000, 0.0000, 0.0000) 13 O 4.412883 1.552427 24.665222 ( 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 3.199826 3.106244 20.160010 ( 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 0.000844 3.105712 23.378507 ( 0.0000, 0.0000, 0.0000) 23 O 3.197277 3.106235 22.624899 ( 0.0000, 0.0000, 0.0000) 24 O 1.244126 4.655713 21.411257 ( 0.0000, 0.0000, 0.0000) 25 O 5.153704 4.656107 21.411805 ( 0.0000, 0.0000, 0.0000) 26 O -0.005037 3.104491 25.752213 ( 0.0000, 0.0000, 0.0000) 27 O 4.413767 4.660767 24.664939 ( 0.0000, 0.0000, 0.0000) 28 O 1.979181 4.660405 24.668335 ( 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 3.198585 6.217769 20.165712 ( 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 0.000054 6.169880 23.346753 ( 0.0000, 0.0000, 0.0000) 38 O 3.196709 6.204439 22.717011 ( 0.0000, 0.0000, 0.0000) 39 O 1.262124 7.765065 21.415207 ( 0.0000, 0.0000, 0.0000) 40 O 5.135034 7.766245 21.415876 ( 0.0000, 0.0000, 0.0000) 41 O -0.004176 6.159654 25.855057 ( 0.0000, 0.0000, 0.0000) 42 O 4.427660 7.766344 24.601901 ( 0.0000, 0.0000, 0.0000) 43 O 1.963006 7.765652 24.602956 ( 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 0.001560 -0.010367 21.445011 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198864 1.516727 21.426188 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195182 -0.036553 24.881219 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002611 1.487925 24.714710 ( 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 0.001632 3.104965 21.424601 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198872 4.693823 21.424472 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195839 3.106895 24.493523 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002594 4.722863 24.715867 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001212 6.219594 21.445397 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198855 7.768478 21.455832 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195057 6.247499 24.885754 ( 0.0000, 0.0000, 0.0000) 70 O 3.195980 6.229907 26.579918 ( 0.0000, 0.0000, 0.0000) 71 O 3.194291 -0.021666 26.576990 ( 0.0000, 0.0000, 0.0000) 72 O 1.979698 1.553980 24.669846 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003176 7.767793 24.645984 ( 0.0000, 0.0000, 1.1000) 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 10:13:17 -2.99 +inf -526.089490 3 1 +0.0000 iter: 2 10:14:12 -2.23 -2.04 -546.033302 3 1 +0.0000 iter: 3 10:15:07 -2.40 -1.45 -524.750519 3 1 +0.0000 iter: 4 10:16:02 -3.36 -2.92 -524.725516 3 1 +0.0000 iter: 5 10:16:58 -3.92 -3.14 -524.715128 2 1 +0.0000 iter: 6 10:17:53 -4.31 -3.37 -524.712280 2 1 +0.0000 iter: 7 10:18:48 -4.96 -3.52 -524.711776 2 1 +0.0000 iter: 8 10:19:43 -5.31 -3.35 -524.710906 2 1 +0.0000 iter: 9 10:20:38 -5.40 -3.62 -524.710085 2 1 +0.0000 iter: 10 10:21:34 -5.41 -3.74 -524.709947 2 1 +0.0000 iter: 11 10:22:29 -6.23 -3.82 -524.709700 2 1 +0.0000 iter: 12 10:23:24 -6.11 -3.64 -524.710108 2 1 +0.0000 iter: 13 10:24:19 -6.32 -3.78 -524.709801 2 1 +0.0000 iter: 14 10:25:15 -6.35 -3.96 -524.709760 2 1 +0.0000 iter: 15 10:26:10 -6.34 -4.01 -524.709631 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-58.658923, -51.332019, -0.292296) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000000) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000003) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.694339 Potential: -553.058787 External: +0.000000 XC: -384.681486 Entropy (-ST): -0.452829 Local: +23.562718 -------------------------- Free energy: -524.936045 Extrapolated: -524.709631 Dipole-layer corrected work functions: 5.699675, 6.586477 eV Spin contamination: 0.000007 electrons Fermi level: -6.14308 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22002 0.27443 -6.22002 0.27443 0 341 -6.14529 0.17035 -6.14529 0.17035 0 342 -6.12006 0.12898 -6.12006 0.12898 0 343 -6.10076 0.10006 -6.10076 0.10006 1 340 -6.21725 0.27170 -6.21726 0.27170 1 341 -6.15116 0.18011 -6.15116 0.18011 1 342 -6.12947 0.14413 -6.12947 0.14413 1 343 -6.08789 0.08301 -6.08789 0.08301 Gap: 0.016 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00031 0.02485 -0.33849 1 O -0.00000 -0.00092 0.51562 2 O -0.47096 -0.01304 -0.68699 3 O 0.47083 -0.01294 -0.68739 4 O -0.00100 -0.05005 0.00387 5 O 0.00373 0.04158 0.58385 6 O -0.00531 0.00126 -0.03981 7 O 0.00650 0.00250 -0.03728 8 O -0.00872 -0.03969 0.03586 9 O 0.01491 -0.01045 -0.15132 10 O -0.02564 0.00364 -0.00006 11 O 0.02713 0.01467 -0.02651 12 O -0.01433 -0.02564 0.11339 13 O -0.01826 0.04893 -0.00280 14 O 0.00050 -0.00162 -0.31229 15 O -0.00073 0.00101 0.52273 16 O -0.47064 0.01271 -0.68683 17 O 0.47038 0.01267 -0.68722 18 O -0.03071 -0.01388 0.03353 19 O 0.00392 -0.01193 0.20607 20 O -0.00562 -0.00633 -0.03955 21 O 0.00694 -0.00721 -0.03639 22 O -0.00995 0.00499 0.18610 23 O 0.00964 -0.00685 -0.39663 24 O -0.03177 -0.03149 -0.00933 25 O 0.01948 -0.04405 -0.03302 26 O 0.02566 0.02461 0.16948 27 O -0.05019 -0.04366 0.01246 28 O 0.00151 -0.05130 -0.02802 29 O 0.00043 -0.02924 -0.33960 30 O 0.00003 0.00113 0.51524 31 O -0.45471 0.00025 -0.69876 32 O 0.45456 0.00027 -0.69902 33 O 0.00092 0.04629 0.04414 34 O 0.00239 -0.06756 0.57901 35 O -0.00071 -0.00121 -0.04221 36 O 0.00124 -0.00131 -0.04087 37 O -0.01506 0.07827 -0.03144 38 O 0.01097 -0.01279 -0.11686 39 O -0.02701 0.00811 -0.01509 40 O 0.05680 -0.00488 -0.00751 41 O -0.00960 0.07725 0.09745 42 O -0.02415 0.02133 0.02973 43 O 0.04395 0.03188 0.01867 44 O 0.00051 -0.01956 1.36190 45 O 0.00052 0.00052 1.37208 46 O 0.00048 0.02114 1.36250 47 Ru 0.00014 0.01471 1.69190 48 Ru -0.00023 0.02767 -2.35676 49 Ru 0.00003 -0.01468 0.18766 50 Ru -0.00293 -0.00081 -0.33044 51 Ru -0.00954 0.00288 -0.02983 52 Ru -0.00028 0.04037 0.06593 53 Ru 0.01927 -0.03043 0.03731 54 Ru 0.01603 -0.01623 -0.04425 55 Ru 0.00005 0.00035 1.70725 56 Ru -0.00005 -0.02747 -2.35666 57 Ru 0.00216 -0.00695 0.28421 58 Ru -0.00296 0.00894 -0.33083 59 Ru -0.01265 0.00196 -0.03163 60 Ru 0.00064 -0.03706 0.06743 61 Ru 0.02159 -0.00458 0.10190 62 Ru 0.01678 -0.00999 -0.04175 63 Ru 0.00010 -0.01574 1.69223 64 Ru -0.00040 -0.00098 -2.36245 65 Ru 0.00018 0.01003 0.17681 66 Ru -0.00231 0.00160 -0.35168 67 Ru -0.00771 -0.01585 -0.01889 68 Ru -0.00546 0.00135 0.00879 69 Ru 0.01809 0.02173 -0.01205 70 O 0.01316 -0.02688 0.02111 71 O 0.01872 0.02396 -0.02284 72 O -0.02037 0.02458 -0.06716 73 Ni 0.00353 -0.00922 0.00927 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198197 -0.008853 20.166908 ( 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 -0.000624 0.038493 23.346754 ( 0.0000, 0.0000, 0.0000) 9 O 3.197206 0.006824 22.714725 ( 0.0000, 0.0000, 0.0000) 10 O 1.242527 1.555028 21.411222 ( 0.0000, 0.0000, 0.0000) 11 O 5.155226 1.555136 21.409920 ( 0.0000, 0.0000, 0.0000) 12 O -0.008701 0.046960 25.857552 ( 0.0000, 0.0000, 0.0000) 13 O 4.411140 1.554332 24.663217 ( 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 3.197962 3.105843 20.162214 ( 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 0.000324 3.106145 23.385636 ( 0.0000, 0.0000, 0.0000) 23 O 3.197997 3.105807 22.606722 ( 0.0000, 0.0000, 0.0000) 24 O 1.242458 4.654100 21.410929 ( 0.0000, 0.0000, 0.0000) 25 O 5.154801 4.653775 21.409468 ( 0.0000, 0.0000, 0.0000) 26 O -0.004852 3.105679 25.763142 ( 0.0000, 0.0000, 0.0000) 27 O 4.411041 4.658440 24.663971 ( 0.0000, 0.0000, 0.0000) 28 O 1.979077 4.658113 24.665073 ( 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 3.198523 6.220851 20.167066 ( 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 -0.001736 6.172910 23.346582 ( 0.0000, 0.0000, 0.0000) 38 O 3.197760 6.203011 22.711119 ( 0.0000, 0.0000, 0.0000) 39 O 1.260246 7.765701 21.415211 ( 0.0000, 0.0000, 0.0000) 40 O 5.138305 7.766315 21.416243 ( 0.0000, 0.0000, 0.0000) 41 O -0.005751 6.160855 25.860742 ( 0.0000, 0.0000, 0.0000) 42 O 4.425978 7.767706 24.604495 ( 0.0000, 0.0000, 0.0000) 43 O 1.964616 7.767201 24.604613 ( 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 0.001509 -0.010951 21.445235 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198526 1.516404 21.423428 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194137 -0.037228 24.881393 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003259 1.487597 24.714934 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001570 3.105191 21.425312 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198707 4.695708 21.422417 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194764 3.106218 24.490646 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002857 4.722794 24.716538 ( 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 0.001472 6.221091 21.445985 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198346 7.767809 21.458821 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.194380 6.247404 24.884864 ( 0.0000, 0.0000, 0.0000) 70 O 3.196511 6.226118 26.580303 ( 0.0000, 0.0000, 0.0000) 71 O 3.194573 -0.015140 26.577004 ( 0.0000, 0.0000, 0.0000) 72 O 1.978860 1.554581 24.663826 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003788 7.767822 24.648351 ( 0.0000, 0.0000, 1.1000) 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 10:28:35 -2.73 +inf -525.319747 4 1 +0.0000 iter: 2 10:29:31 -2.54 -2.21 -534.319085 3 1 +0.0000 iter: 3 10:30:26 -2.77 -1.58 -524.734541 3 1 +0.0000 iter: 4 10:31:21 -3.55 -2.92 -524.716213 3 1 +0.0000 iter: 5 10:32:16 -4.09 -3.24 -524.713670 2 1 +0.0000 iter: 6 10:33:11 -4.61 -3.37 -524.712099 2 1 +0.0000 iter: 7 10:34:06 -5.00 -3.26 -524.711365 2 1 +0.0000 iter: 8 10:35:01 -5.36 -3.48 -524.710575 2 1 +0.0000 iter: 9 10:35:57 -5.20 -3.47 -524.710080 2 1 +0.0000 iter: 10 10:36:52 -5.55 -3.65 -524.709800 2 1 +0.0000 iter: 11 10:37:47 -5.55 -3.70 -524.710959 2 1 +0.0000 iter: 12 10:38:42 -5.75 -3.52 -524.709979 2 1 +0.0000 iter: 13 10:39:38 -5.87 -3.70 -524.710160 2 1 +0.0000 iter: 14 10:40:33 -5.58 -3.68 -524.709753 2 1 +0.0000 iter: 15 10:41:28 -5.73 -3.83 -524.709949 2 1 +0.0000 iter: 16 10:42:23 -5.87 -3.78 -524.709391 2 1 +0.0000 iter: 17 10:43:19 -5.96 -3.92 -524.709495 2 1 +0.0000 iter: 18 10:44:14 -6.10 -4.02 -524.709377 2 1 +0.0000 Converged after 18 iterations. Dipole moment: (-58.239075, -51.644498, -0.298139) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000003) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000004) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.692134 Potential: -552.244938 External: +0.000000 XC: -384.486105 Entropy (-ST): -0.453475 Local: +23.556270 -------------------------- Free energy: -524.936114 Extrapolated: -524.709377 Dipole-layer corrected work functions: 5.697871, 6.602398 eV Spin contamination: 0.000007 electrons Fermi level: -6.15013 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22742 0.27477 -6.22742 0.27477 0 341 -6.14994 0.16635 -6.14994 0.16635 0 342 -6.12607 0.12731 -6.12607 0.12731 0 343 -6.10690 0.09879 -6.10690 0.09879 1 340 -6.22409 0.27148 -6.22409 0.27148 1 341 -6.15857 0.18070 -6.15857 0.18070 1 342 -6.13717 0.14518 -6.13717 0.14518 1 343 -6.09604 0.08438 -6.09604 0.08438 No gap Forces in eV/Ang: 0 O 0.00025 0.02729 -0.33794 1 O -0.00002 -0.00208 0.51693 2 O -0.46994 -0.01364 -0.68532 3 O 0.46974 -0.01350 -0.68550 4 O 0.00151 0.00336 0.00723 5 O 0.00447 0.04324 0.58451 6 O -0.01040 0.00312 -0.03260 7 O 0.01054 0.00229 -0.03191 8 O 0.00157 -0.05035 -0.03352 9 O -0.00069 0.00612 0.08129 10 O -0.00119 -0.02692 -0.00016 11 O -0.00126 -0.03316 0.00493 12 O 0.01426 0.00823 -0.06478 13 O 0.03303 -0.01544 0.01537 14 O 0.00012 -0.00298 -0.31224 15 O 0.00048 0.00024 0.51727 16 O -0.46975 0.01348 -0.68525 17 O 0.46938 0.01337 -0.68544 18 O 0.00316 0.01727 -0.14847 19 O 0.00613 -0.01462 0.19675 20 O -0.01174 -0.00784 -0.02975 21 O 0.01192 -0.00631 -0.02807 22 O -0.01136 0.00202 -0.02488 23 O -0.00041 0.01589 0.33193 24 O 0.01001 0.04737 -0.00071 25 O 0.00254 0.05502 0.00543 26 O -0.00306 -0.01777 -0.10744 27 O 0.05124 0.01814 0.00691 28 O -0.03432 0.03070 0.01501 29 O 0.00046 -0.03083 -0.33845 30 O -0.00023 0.00224 0.51704 31 O -0.45332 0.00018 -0.69796 32 O 0.45296 0.00021 -0.69812 33 O -0.00046 -0.00187 -0.03202 34 O 0.00515 -0.07109 0.58869 35 O 0.00348 -0.00240 -0.04818 36 O -0.00279 -0.00302 -0.04673 37 O 0.00638 0.01664 0.02032 38 O -0.00578 -0.01110 0.10140 39 O 0.05547 0.00810 0.00699 40 O -0.08374 0.00876 0.00616 41 O 0.01032 -0.01541 -0.08507 42 O 0.02244 -0.01804 -0.03241 43 O -0.05849 -0.02233 -0.02747 44 O 0.00014 -0.01940 1.36387 45 O -0.00001 0.00121 1.37335 46 O 0.00004 0.02068 1.36392 47 Ru 0.00014 0.01597 1.69561 48 Ru -0.00003 0.02915 -2.35495 49 Ru 0.00066 -0.02534 0.19461 50 Ru -0.00273 -0.00216 -0.32783 51 Ru -0.01291 0.07118 0.01106 52 Ru 0.00970 -0.02746 -0.03990 53 Ru 0.02333 0.05909 0.00680 54 Ru -0.00037 0.01717 0.13409 55 Ru 0.00029 -0.00006 1.71248 56 Ru 0.00031 -0.02957 -2.35576 57 Ru 0.00070 -0.00484 0.31739 58 Ru -0.00285 0.01131 -0.32683 59 Ru -0.01302 -0.01164 0.02641 60 Ru 0.00041 -0.04154 -0.03292 61 Ru 0.01039 -0.00953 -0.23770 62 Ru -0.00828 0.03047 0.10666 63 Ru 0.00013 -0.01648 1.69489 64 Ru 0.00017 -0.00014 -2.36159 65 Ru 0.00061 0.01732 0.19573 66 Ru -0.00225 -0.00023 -0.34973 67 Ru -0.01389 -0.10447 -0.02237 68 Ru 0.03058 0.02525 -0.08984 69 Ru 0.01510 -0.03394 0.01483 70 O -0.00437 -0.00245 -0.04371 71 O 0.00224 -0.01349 -0.02951 72 O -0.02874 -0.01983 0.03129 73 Ni 0.01435 -0.00117 0.05070 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198191 -0.007881 20.166882 ( 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 -0.000259 0.037563 23.346068 ( 0.0000, 0.0000, 0.0000) 9 O 3.196969 0.006301 22.716676 ( 0.0000, 0.0000, 0.0000) 10 O 1.242930 1.554454 21.411224 ( 0.0000, 0.0000, 0.0000) 11 O 5.154815 1.554400 21.410563 ( 0.0000, 0.0000, 0.0000) 12 O -0.007913 0.046505 25.855434 ( 0.0000, 0.0000, 0.0000) 13 O 4.412084 1.554096 24.664100 ( 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 3.198324 3.105996 20.159472 ( 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 0.000414 3.106134 23.385052 ( 0.0000, 0.0000, 0.0000) 23 O 3.197849 3.106112 22.612836 ( 0.0000, 0.0000, 0.0000) 24 O 1.242990 4.654968 21.411059 ( 0.0000, 0.0000, 0.0000) 25 O 5.154507 4.654819 21.410253 ( 0.0000, 0.0000, 0.0000) 26 O -0.004937 3.105356 25.759418 ( 0.0000, 0.0000, 0.0000) 27 O 4.412094 4.659080 24.664382 ( 0.0000, 0.0000, 0.0000) 28 O 1.978574 4.658805 24.666392 ( 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 3.198477 6.219914 20.166426 ( 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 -0.001093 6.173072 23.346912 ( 0.0000, 0.0000, 0.0000) 38 O 3.197432 6.203347 22.712996 ( 0.0000, 0.0000, 0.0000) 39 O 1.261308 7.765611 21.415313 ( 0.0000, 0.0000, 0.0000) 40 O 5.136627 7.766350 21.416302 ( 0.0000, 0.0000, 0.0000) 41 O -0.004994 6.160880 25.858658 ( 0.0000, 0.0000, 0.0000) 42 O 4.426694 7.767233 24.602891 ( 0.0000, 0.0000, 0.0000) 43 O 1.963619 7.766750 24.603421 ( 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 0.001102 -0.009640 21.445149 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198826 1.516662 21.424959 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195372 -0.036753 24.881811 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002535 1.487141 24.716761 ( 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 0.001113 3.104938 21.424969 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198783 4.693515 21.423479 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195973 3.106331 24.489006 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002483 4.723691 24.717738 ( 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 0.000842 6.218533 21.445518 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198917 7.768524 21.454975 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195301 6.247635 24.885044 ( 0.0000, 0.0000, 0.0000) 70 O 3.196471 6.227604 26.579811 ( 0.0000, 0.0000, 0.0000) 71 O 3.194692 -0.017895 26.576293 ( 0.0000, 0.0000, 0.0000) 72 O 1.978311 1.554436 24.666093 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.003257 7.767747 24.648737 ( 0.0000, 0.0000, 1.1000) 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 10:46:40 -3.05 +inf -526.083125 3 1 +0.0000 iter: 2 10:47:36 -2.21 -2.05 -546.526378 3 1 +0.0000 iter: 3 10:48:32 -2.36 -1.44 -524.782913 3 1 +0.0000 iter: 4 10:49:28 -3.39 -2.76 -524.726419 2 1 +0.0000 iter: 5 10:50:24 -3.98 -3.16 -524.720250 2 1 +0.0000 iter: 6 10:51:20 -4.47 -3.27 -524.716929 2 1 +0.0000 iter: 7 10:52:16 -4.97 -3.18 -524.714052 2 1 +0.0000 iter: 8 10:53:12 -5.31 -3.45 -524.713785 2 1 +0.0000 iter: 9 10:54:08 -5.38 -3.40 -524.712715 2 1 +0.0000 iter: 10 10:55:04 -5.41 -3.56 -524.712186 2 1 +0.0000 iter: 11 10:56:00 -5.68 -3.76 -524.712170 2 1 +0.0000 iter: 12 10:56:56 -6.21 -3.91 -524.712165 2 1 +0.0000 iter: 13 10:57:52 -6.67 -3.95 -524.712033 2 1 +0.0000 iter: 14 10:58:48 -6.64 -3.85 -524.712301 2 1 +0.0000 iter: 15 10:59:44 -6.50 -4.00 -524.712107 2 1 +0.0000 iter: 16 11:00:40 -6.83 -4.11 -524.712078 2 1 +0.0000 Converged after 16 iterations. Dipole moment: (-58.382268, -51.469499, -0.294468) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000005) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000004) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.322341 Potential: -552.749145 External: +0.000000 XC: -384.603188 Entropy (-ST): -0.452584 Local: +23.544206 -------------------------- Free energy: -524.938370 Extrapolated: -524.712078 Dipole-layer corrected work functions: 5.698820, 6.592211 eV Spin contamination: 0.000004 electrons Fermi level: -6.14552 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22277 0.27474 -6.22277 0.27474 0 341 -6.14661 0.16849 -6.14661 0.16848 0 342 -6.12065 0.12605 -6.12065 0.12605 0 343 -6.10185 0.09818 -6.10185 0.09818 1 340 -6.21990 0.27191 -6.21990 0.27191 1 341 -6.15406 0.18087 -6.15406 0.18086 1 342 -6.13244 0.14500 -6.13244 0.14500 1 343 -6.09122 0.08413 -6.09122 0.08413 Gap: 0.014 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.02593 -0.33695 1 O 0.00035 -0.00192 0.51742 2 O -0.46959 -0.01315 -0.68636 3 O 0.46945 -0.01305 -0.68663 4 O 0.00164 -0.02626 0.02519 5 O 0.00363 0.04220 0.58910 6 O -0.00871 0.00115 -0.04039 7 O 0.00927 0.00159 -0.03861 8 O 0.00382 -0.04559 -0.02859 9 O -0.00187 0.02603 0.04241 10 O -0.00621 -0.01796 -0.00118 11 O -0.00468 -0.01974 0.00381 12 O 0.01064 -0.01491 -0.02523 13 O 0.02151 -0.01623 0.02941 14 O 0.00008 -0.00272 -0.31266 15 O 0.00038 0.00127 0.51894 16 O -0.46942 0.01292 -0.68622 17 O 0.46911 0.01287 -0.68648 18 O 0.00280 0.01959 -0.04294 19 O 0.00357 -0.01406 0.21051 20 O -0.00888 -0.00591 -0.04108 21 O 0.00956 -0.00600 -0.03898 22 O -0.00641 -0.00060 -0.02820 23 O 0.00055 0.01608 0.16042 24 O -0.00159 0.02700 -0.00511 25 O 0.00314 0.03447 0.00231 26 O 0.00623 -0.01358 -0.06451 27 O 0.03267 0.01025 0.02403 28 O -0.01128 0.01338 0.02588 29 O 0.00022 -0.03066 -0.33778 30 O 0.00016 0.00184 0.51377 31 O -0.45371 0.00015 -0.69881 32 O 0.45355 0.00018 -0.69890 33 O 0.00120 0.02604 -0.00945 34 O 0.00255 -0.07337 0.59300 35 O 0.00269 -0.00175 -0.04745 36 O -0.00220 -0.00194 -0.04561 37 O 0.00513 0.02017 0.00535 38 O -0.00408 -0.03229 0.06462 39 O 0.03651 0.01113 -0.01468 40 O -0.06589 0.00555 -0.00917 41 O 0.00877 0.01583 -0.03548 42 O 0.01010 -0.01220 -0.00975 43 O -0.01802 -0.01489 -0.01015 44 O 0.00039 -0.02100 1.36454 45 O 0.00028 0.00078 1.37373 46 O 0.00029 0.02256 1.36517 47 Ru 0.00003 0.01554 1.69167 48 Ru -0.00024 0.03094 -2.35286 49 Ru -0.00090 -0.02385 0.18280 50 Ru -0.00151 -0.00101 -0.33213 51 Ru 0.00568 -0.02900 0.00727 52 Ru -0.01074 0.00570 -0.04272 53 Ru -0.01230 0.01257 -0.01238 54 Ru 0.00010 0.03945 0.03085 55 Ru 0.00016 0.00015 1.70798 56 Ru 0.00009 -0.03153 -2.35252 57 Ru -0.00030 -0.00688 0.28944 58 Ru -0.00153 0.00877 -0.33429 59 Ru 0.00378 -0.00453 0.00902 60 Ru -0.00858 0.01421 -0.02912 61 Ru -0.02085 0.00324 -0.01321 62 Ru 0.00141 -0.04205 0.03692 63 Ru -0.00000 -0.01629 1.69163 64 Ru -0.00044 -0.00020 -2.35803 65 Ru -0.00006 0.01809 0.17862 66 Ru -0.00092 0.00038 -0.34111 67 Ru 0.00838 0.04753 0.00331 68 Ru -0.00981 -0.00993 0.04911 69 Ru -0.00599 -0.01942 0.00287 70 O 0.00303 0.01231 -0.01873 71 O 0.01082 -0.05074 -0.00123 72 O -0.01334 -0.01623 0.03301 73 Ni 0.01218 -0.00020 0.00966 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198490 -0.007533 20.167407 ( 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 0.000355 0.036760 23.344618 ( 0.0000, 0.0000, 0.0000) 9 O 3.196481 0.006760 22.721207 ( 0.0000, 0.0000, 0.0000) 10 O 1.243353 1.553632 21.411083 ( 0.0000, 0.0000, 0.0000) 11 O 5.154020 1.553236 21.411401 ( 0.0000, 0.0000, 0.0000) 12 O -0.006916 0.045080 25.852901 ( 0.0000, 0.0000, 0.0000) 13 O 4.413290 1.552764 24.665413 ( 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 3.199250 3.106403 20.157873 ( 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 0.000283 3.105836 23.381598 ( 0.0000, 0.0000, 0.0000) 23 O 3.197496 3.106505 22.621831 ( 0.0000, 0.0000, 0.0000) 24 O 1.243609 4.655955 21.410855 ( 0.0000, 0.0000, 0.0000) 25 O 5.153930 4.656346 21.411119 ( 0.0000, 0.0000, 0.0000) 26 O -0.004326 3.104682 25.754685 ( 0.0000, 0.0000, 0.0000) 27 O 4.414075 4.660390 24.665116 ( 0.0000, 0.0000, 0.0000) 28 O 1.979026 4.659989 24.667873 ( 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 3.198669 6.219708 20.165785 ( 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 -0.000116 6.172056 23.347154 ( 0.0000, 0.0000, 0.0000) 38 O 3.196824 6.202990 22.717031 ( 0.0000, 0.0000, 0.0000) 39 O 1.262527 7.765507 21.414566 ( 0.0000, 0.0000, 0.0000) 40 O 5.134187 7.766285 21.415426 ( 0.0000, 0.0000, 0.0000) 41 O -0.004061 6.161140 25.856400 ( 0.0000, 0.0000, 0.0000) 42 O 4.427780 7.766435 24.601427 ( 0.0000, 0.0000, 0.0000) 43 O 1.963269 7.765802 24.602437 ( 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 0.001042 -0.010186 21.445045 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198808 1.516974 21.424992 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195745 -0.036419 24.881582 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002157 1.487657 24.717397 ( 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 0.000998 3.104825 21.425394 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198770 4.693153 21.423506 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196275 3.106680 24.490492 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002227 4.723089 24.718164 ( 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 0.000710 6.219015 21.445347 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198878 7.768591 21.455257 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195703 6.247461 24.885508 ( 0.0000, 0.0000, 0.0000) 70 O 3.196523 6.230138 26.579787 ( 0.0000, 0.0000, 0.0000) 71 O 3.195191 -0.023040 26.576817 ( 0.0000, 0.0000, 0.0000) 72 O 1.979072 1.553938 24.669108 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002672 7.767566 24.647387 ( 0.0000, 0.0000, 1.1000) 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 11:03:07 -3.26 +inf -525.158819 3 1 +0.0000 iter: 2 11:04:03 -2.64 -2.29 -533.269021 3 1 +0.0000 iter: 3 11:04:59 -2.81 -1.60 -524.737015 3 1 +0.0000 iter: 4 11:05:55 -3.82 -2.97 -524.717833 2 1 +0.0000 iter: 5 11:06:51 -4.46 -3.28 -524.712929 2 1 +0.0000 iter: 6 11:07:47 -4.87 -3.55 -524.712097 2 1 +0.0000 iter: 7 11:08:44 -5.41 -3.67 -524.711562 2 1 +0.0000 iter: 8 11:09:40 -5.79 -3.63 -524.711696 2 1 +0.0000 iter: 9 11:10:36 -5.91 -3.76 -524.711252 2 1 +0.0000 iter: 10 11:11:32 -5.73 -3.84 -524.711155 2 1 +0.0000 iter: 11 11:12:28 -5.97 -3.94 -524.710910 2 1 +0.0000 iter: 12 11:13:24 -6.33 -3.96 -524.711202 2 1 +0.0000 iter: 13 11:14:20 -6.79 -3.89 -524.710958 1 1 +0.0000 iter: 14 11:15:16 -6.66 -4.04 -524.710967 2 1 +0.0000 Converged after 14 iterations. Dipole moment: (-58.641142, -50.933634, -0.293345) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000006) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.227321 Potential: -552.642257 External: +0.000000 XC: -384.613831 Entropy (-ST): -0.452764 Local: +23.544181 -------------------------- Free energy: -524.937349 Extrapolated: -524.710967 Dipole-layer corrected work functions: 5.697249, 6.587231 eV Spin contamination: 0.000006 electrons Fermi level: -6.14224 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22025 0.27546 -6.22025 0.27546 0 341 -6.14404 0.16966 -6.14404 0.16966 0 342 -6.11785 0.12680 -6.11785 0.12680 0 343 -6.09831 0.09783 -6.09831 0.09783 1 340 -6.21765 0.27293 -6.21765 0.27293 1 341 -6.15065 0.18065 -6.15065 0.18065 1 342 -6.12904 0.14479 -6.12904 0.14479 1 343 -6.08754 0.08362 -6.08754 0.08362 Gap: 0.015 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00027 0.02399 -0.33692 1 O 0.00009 -0.00172 0.51694 2 O -0.46912 -0.01291 -0.68558 3 O 0.46898 -0.01281 -0.68595 4 O 0.00324 0.00988 0.02940 5 O 0.00218 0.04262 0.58895 6 O -0.00690 -0.00016 -0.03789 7 O 0.00768 0.00050 -0.03478 8 O 0.00702 -0.04117 -0.01360 9 O -0.00321 0.00458 0.05697 10 O -0.00128 -0.00480 -0.00310 11 O -0.01656 -0.00822 0.00490 12 O 0.01156 -0.03487 0.01199 13 O 0.01474 -0.01170 0.04333 14 O 0.00033 -0.00133 -0.31137 15 O -0.00006 0.00119 0.51957 16 O -0.46887 0.01268 -0.68540 17 O 0.46860 0.01263 -0.68576 18 O 0.00093 -0.00117 0.03931 19 O 0.00152 -0.01341 0.20314 20 O -0.00687 -0.00489 -0.03939 21 O 0.00779 -0.00531 -0.03601 22 O -0.00229 -0.00711 -0.03711 23 O -0.00102 0.00404 0.03394 24 O 0.00103 -0.00627 -0.00939 25 O -0.01402 0.00307 0.00095 26 O 0.02638 -0.01112 -0.01739 27 O 0.02062 -0.00406 0.04096 28 O 0.03210 -0.01374 0.02586 29 O 0.00042 -0.02922 -0.33808 30 O 0.00003 0.00204 0.51215 31 O -0.45340 0.00015 -0.69798 32 O 0.45333 0.00016 -0.69813 33 O 0.00215 -0.01191 0.02060 34 O 0.00098 -0.07085 0.59301 35 O -0.00017 -0.00127 -0.04403 36 O 0.00049 -0.00131 -0.04191 37 O 0.01040 0.01582 0.00042 38 O -0.00663 -0.01470 0.03695 39 O 0.00181 -0.00094 -0.02756 40 O -0.02106 -0.00801 -0.02260 41 O 0.01098 0.02515 0.01361 42 O 0.02630 -0.01242 -0.00502 43 O 0.00380 -0.01238 -0.00402 44 O 0.00039 -0.02121 1.37193 45 O 0.00035 0.00024 1.38072 46 O 0.00032 0.02307 1.37282 47 Ru 0.00001 0.01498 1.69065 48 Ru -0.00008 0.03107 -2.34592 49 Ru 0.00015 -0.02035 0.19043 50 Ru -0.00175 0.00068 -0.32570 51 Ru 0.00017 -0.01692 -0.00698 52 Ru -0.00645 0.00205 0.02610 53 Ru -0.00123 -0.00761 -0.00670 54 Ru -0.00187 -0.02728 -0.02404 55 Ru -0.00004 0.00031 1.70668 56 Ru 0.00007 -0.03081 -2.34564 57 Ru 0.00218 -0.00631 0.27789 58 Ru -0.00162 0.00721 -0.32633 59 Ru 0.00251 0.00254 -0.00997 60 Ru -0.00499 0.02256 0.03025 61 Ru -0.00104 -0.00581 0.05399 62 Ru 0.00441 0.01631 -0.02171 63 Ru -0.00003 -0.01591 1.69096 64 Ru -0.00035 -0.00113 -2.35050 65 Ru 0.00045 0.01488 0.18412 66 Ru -0.00113 0.00187 -0.34533 67 Ru 0.00596 0.02366 -0.00111 68 Ru -0.01115 -0.01177 0.04088 69 Ru -0.00024 0.00318 -0.02494 70 O 0.00738 0.03599 0.00683 71 O 0.01909 -0.09453 0.01207 72 O 0.03310 0.00400 0.02967 73 Ni 0.00606 -0.00526 0.00399 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.199021 -0.005681 20.169306 ( 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 0.001808 0.034794 23.341461 ( 0.0000, 0.0000, 0.0000) 9 O 3.195358 0.007655 22.731950 ( 0.0000, 0.0000, 0.0000) 10 O 1.244391 1.552263 21.410853 ( 0.0000, 0.0000, 0.0000) 11 O 5.151853 1.551077 21.413434 ( 0.0000, 0.0000, 0.0000) 12 O -0.004682 0.041451 25.848170 ( 0.0000, 0.0000, 0.0000) 13 O 4.415737 1.550128 24.669431 ( 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 3.201064 3.107005 20.157411 ( 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 0.000326 3.104995 23.373252 ( 0.0000, 0.0000, 0.0000) 23 O 3.196744 3.107227 22.638704 ( 0.0000, 0.0000, 0.0000) 24 O 1.245011 4.657373 21.410415 ( 0.0000, 0.0000, 0.0000) 25 O 5.152236 4.659067 21.413154 ( 0.0000, 0.0000, 0.0000) 26 O -0.002688 3.103022 25.744556 ( 0.0000, 0.0000, 0.0000) 27 O 4.418017 4.662525 24.667892 ( 0.0000, 0.0000, 0.0000) 28 O 1.980993 4.661558 24.671865 ( 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 3.198990 6.218087 20.165470 ( 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 0.002141 6.169891 23.347461 ( 0.0000, 0.0000, 0.0000) 38 O 3.195469 6.202282 22.725811 ( 0.0000, 0.0000, 0.0000) 39 O 1.264776 7.765120 21.412589 ( 0.0000, 0.0000, 0.0000) 40 O 5.129259 7.765889 21.413376 ( 0.0000, 0.0000, 0.0000) 41 O -0.001945 6.161930 25.852617 ( 0.0000, 0.0000, 0.0000) 42 O 4.430860 7.764549 24.598374 ( 0.0000, 0.0000, 0.0000) 43 O 1.962480 7.763619 24.600413 ( 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 0.001004 -0.011652 21.445012 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198530 1.516920 21.425889 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196377 -0.036201 24.880994 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001583 1.487425 24.717568 ( 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 0.000999 3.104677 21.425739 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198555 4.693816 21.424324 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196873 3.107194 24.493361 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001631 4.722939 24.718122 ( 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 0.000693 6.220565 21.445407 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198424 7.768343 21.456939 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196411 6.247434 24.885748 ( 0.0000, 0.0000, 0.0000) 70 O 3.196749 6.236299 26.579893 ( 0.0000, 0.0000, 0.0000) 71 O 3.196426 -0.035483 26.578171 ( 0.0000, 0.0000, 0.0000) 72 O 1.981641 1.553425 24.676181 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001544 7.767137 24.645149 ( 0.0000, 0.0000, 1.1000) 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 11:17:42 -2.69 +inf -525.146890 3 1 +0.0000 iter: 2 11:18:37 -2.56 -2.24 -531.551917 4 1 +0.0000 iter: 3 11:19:33 -2.81 -1.71 -524.749755 3 1 +0.0000 iter: 4 11:20:28 -3.50 -2.76 -524.709505 2 1 +0.0000 iter: 5 11:21:23 -3.98 -3.12 -524.702810 2 1 +0.0000 iter: 6 11:22:18 -4.51 -3.34 -524.701134 2 1 +0.0000 iter: 7 11:23:13 -4.83 -3.44 -524.699406 2 1 +0.0000 iter: 8 11:24:09 -5.36 -3.46 -524.700987 2 1 +0.0000 iter: 9 11:25:04 -5.60 -3.38 -524.698959 2 1 +0.0000 iter: 10 11:25:59 -5.78 -3.58 -524.699102 2 1 +0.0000 iter: 11 11:26:54 -5.72 -3.60 -524.698730 2 1 +0.0000 iter: 12 11:27:50 -5.57 -3.69 -524.698549 2 1 +0.0000 iter: 13 11:28:45 -5.58 -3.73 -524.698695 2 1 +0.0000 iter: 14 11:29:40 -5.94 -3.46 -524.698309 2 1 +0.0000 iter: 15 11:30:35 -5.81 -3.85 -524.698006 2 1 +0.0000 iter: 16 11:31:30 -5.62 -3.93 -524.697975 2 1 +0.0000 iter: 17 11:32:26 -5.80 -3.98 -524.697850 2 1 +0.0000 iter: 18 11:33:21 -6.11 -3.88 -524.699335 2 1 +0.0000 iter: 19 11:34:16 -6.05 -3.63 -524.698056 2 1 +0.0000 iter: 20 11:35:12 -6.43 -4.18 -524.698064 2 1 +0.0000 Converged after 20 iterations. Dipole moment: (-59.274147, -49.630651, -0.290249) |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, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000012) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.050338 Potential: -552.429339 External: +0.000000 XC: -384.642743 Entropy (-ST): -0.453100 Local: +23.550230 -------------------------- Free energy: -524.924615 Extrapolated: -524.698064 Dipole-layer corrected work functions: 5.697628, 6.578218 eV Spin contamination: 0.000009 electrons Fermi level: -6.13792 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21605 0.27557 -6.21604 0.27557 0 341 -6.14207 0.17358 -6.14207 0.17358 0 342 -6.11572 0.13026 -6.11572 0.13025 0 343 -6.09521 0.09951 -6.09521 0.09951 1 340 -6.21347 0.27307 -6.21347 0.27307 1 341 -6.14565 0.17952 -6.14565 0.17952 1 342 -6.12377 0.14324 -6.12377 0.14324 1 343 -6.08179 0.08184 -6.08179 0.08183 Gap: 0.018 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00043 0.02308 -0.34141 1 O -0.00029 0.00000 0.51651 2 O -0.46911 -0.01250 -0.68478 3 O 0.46909 -0.01240 -0.68531 4 O -0.00728 -0.04882 -0.00329 5 O 0.00119 0.04006 0.58774 6 O -0.00680 -0.00214 -0.04255 7 O 0.00888 0.00038 -0.03657 8 O -0.00176 0.03134 0.08573 9 O 0.00354 -0.00393 -0.25175 10 O -0.04052 0.02342 -0.00072 11 O 0.05249 0.03990 -0.02235 12 O -0.00107 0.00073 0.12395 13 O -0.07586 0.09250 -0.00455 14 O 0.00047 0.00031 -0.31613 15 O -0.00118 0.00096 0.52226 16 O -0.46880 0.01218 -0.68459 17 O 0.46877 0.01213 -0.68510 18 O -0.03590 -0.01649 0.15027 19 O -0.00110 -0.01300 0.22630 20 O -0.00508 -0.00389 -0.04594 21 O 0.00715 -0.00642 -0.04041 22 O 0.00966 -0.00821 0.21669 23 O 0.00589 -0.02032 -0.69074 24 O -0.05827 -0.04790 -0.00456 25 O 0.04554 -0.06769 -0.02605 26 O 0.01656 0.02516 0.23860 27 O -0.12804 -0.09392 0.01623 28 O -0.02138 -0.08555 -0.01739 29 O 0.00047 -0.02909 -0.34254 30 O -0.00012 0.00097 0.51563 31 O -0.45349 0.00025 -0.69681 32 O 0.45352 0.00023 -0.69712 33 O -0.00634 0.03960 0.06715 34 O -0.00028 -0.06469 0.58666 35 O -0.00327 0.00056 -0.04097 36 O 0.00383 0.00090 -0.03713 37 O -0.00394 0.05467 -0.04244 38 O 0.00526 -0.00824 -0.19351 39 O -0.05320 0.00548 -0.00519 40 O 0.12150 -0.00528 0.00176 41 O -0.00200 0.02915 0.14986 42 O -0.07317 0.03496 0.03527 43 O 0.06528 0.04990 0.02749 44 O 0.00035 -0.02099 1.36098 45 O 0.00066 -0.00031 1.37276 46 O 0.00048 0.02313 1.36095 47 Ru 0.00005 0.01396 1.69602 48 Ru 0.00001 0.02916 -2.34487 49 Ru 0.00040 -0.01967 0.20014 50 Ru -0.00220 0.00235 -0.33503 51 Ru -0.01779 -0.01718 -0.06084 52 Ru -0.01051 0.06602 0.16153 53 Ru 0.03009 -0.09599 0.09436 54 Ru 0.04207 -0.10161 -0.16029 55 Ru -0.00023 0.00074 1.71020 56 Ru -0.00015 -0.02798 -2.34501 57 Ru 0.00356 -0.00634 0.25875 58 Ru -0.00193 0.00357 -0.33605 59 Ru -0.01775 0.00703 -0.10025 60 Ru -0.00223 -0.04030 0.14781 61 Ru 0.07046 -0.00788 0.36023 62 Ru 0.05535 0.00579 -0.12842 63 Ru 0.00002 -0.01539 1.69696 64 Ru -0.00030 -0.00215 -2.35125 65 Ru 0.00055 0.01505 0.16957 66 Ru -0.00164 0.00227 -0.35636 67 Ru -0.00737 0.00360 -0.01291 68 Ru -0.03183 0.00535 0.09968 69 Ru 0.04092 0.05013 -0.00737 70 O 0.01356 0.00039 0.00663 71 O 0.00510 0.03054 -0.08499 72 O -0.03676 0.04679 -0.06479 73 Ni 0.00350 -0.01535 -0.02761 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198618 -0.007243 20.168187 ( 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 0.000705 0.036012 23.343982 ( 0.0000, 0.0000, 0.0000) 9 O 3.196233 0.007214 22.723644 ( 0.0000, 0.0000, 0.0000) 10 O 1.243458 1.553381 21.411009 ( 0.0000, 0.0000, 0.0000) 11 O 5.153494 1.552810 21.411807 ( 0.0000, 0.0000, 0.0000) 12 O -0.006375 0.044169 25.852370 ( 0.0000, 0.0000, 0.0000) 13 O 4.413739 1.552266 24.666695 ( 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 3.199549 3.106544 20.158615 ( 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 0.000281 3.105561 23.379693 ( 0.0000, 0.0000, 0.0000) 23 O 3.197358 3.106671 22.624437 ( 0.0000, 0.0000, 0.0000) 24 O 1.243783 4.656107 21.410651 ( 0.0000, 0.0000, 0.0000) 25 O 5.153536 4.656849 21.411470 ( 0.0000, 0.0000, 0.0000) 26 O -0.003718 3.104228 25.752951 ( 0.0000, 0.0000, 0.0000) 27 O 4.414818 4.660532 24.666159 ( 0.0000, 0.0000, 0.0000) 28 O 1.979696 4.659975 24.668904 ( 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 3.198747 6.219427 20.166089 ( 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 0.000404 6.171806 23.347175 ( 0.0000, 0.0000, 0.0000) 38 O 3.196512 6.202503 22.719077 ( 0.0000, 0.0000, 0.0000) 39 O 1.262973 7.765478 21.413828 ( 0.0000, 0.0000, 0.0000) 40 O 5.133086 7.766146 21.414764 ( 0.0000, 0.0000, 0.0000) 41 O -0.003558 6.161418 25.856112 ( 0.0000, 0.0000, 0.0000) 42 O 4.428564 7.765989 24.600818 ( 0.0000, 0.0000, 0.0000) 43 O 1.963193 7.765289 24.602023 ( 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 0.001007 -0.010797 21.445003 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198608 1.516893 21.425198 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195768 -0.036584 24.881410 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002071 1.487177 24.717152 ( 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 0.001002 3.104832 21.425344 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198637 4.693809 21.423795 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196361 3.106667 24.491392 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002008 4.723227 24.718002 ( 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 0.000788 6.219834 21.445478 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198564 7.768370 21.456611 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195843 6.247478 24.885242 ( 0.0000, 0.0000, 0.0000) 70 O 3.196676 6.231670 26.579780 ( 0.0000, 0.0000, 0.0000) 71 O 3.195631 -0.026303 26.577129 ( 0.0000, 0.0000, 0.0000) 72 O 1.979846 1.553936 24.670681 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002393 7.767408 24.647102 ( 0.0000, 0.0000, 1.1000) 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 11:37:37 -2.88 +inf -525.247792 3 1 +0.0000 iter: 2 11:38:32 -2.49 -2.22 -533.802911 3 1 +0.0000 iter: 3 11:39:28 -2.70 -1.65 -524.782598 3 1 +0.0000 iter: 4 11:40:23 -3.37 -2.72 -524.724137 2 1 +0.0000 iter: 5 11:41:18 -3.80 -3.09 -524.712528 2 1 +0.0000 iter: 6 11:42:13 -4.30 -3.48 -524.711610 2 1 +0.0000 iter: 7 11:43:09 -5.22 -3.42 -524.715278 2 1 +0.0000 iter: 8 11:44:04 -5.19 -3.30 -524.710724 2 1 +0.0001 iter: 9 11:45:00 -5.63 -3.62 -524.710577 2 1 +0.0000 iter: 10 11:45:55 -5.73 -3.69 -524.710286 2 1 +0.0000 iter: 11 11:46:50 -5.67 -3.77 -524.710238 2 1 +0.0000 iter: 12 11:47:46 -5.80 -3.85 -524.710141 2 1 +0.0000 iter: 13 11:48:41 -5.73 -3.92 -524.710061 2 1 -0.0000 iter: 14 11:49:36 -5.95 -3.67 -524.710555 2 1 -0.0000 iter: 15 11:50:32 -6.02 -3.86 -524.710163 2 1 -0.0000 iter: 16 11:51:27 -6.26 -4.07 -524.710077 2 1 +0.0000 Converged after 16 iterations. Dipole moment: (-58.808658, -50.557643, -0.293325) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000000) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000003) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.957540 Potential: -552.407429 External: +0.000000 XC: -384.586427 Entropy (-ST): -0.452700 Local: +23.552590 -------------------------- Free energy: -524.936427 Extrapolated: -524.710077 Dipole-layer corrected work functions: 5.696963, 6.586886 eV Spin contamination: 0.000006 electrons Fermi level: -6.14192 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21992 0.27545 -6.21992 0.27545 0 341 -6.14416 0.17039 -6.14416 0.17039 0 342 -6.11807 0.12765 -6.11807 0.12765 0 343 -6.09817 0.09807 -6.09817 0.09807 1 340 -6.21719 0.27279 -6.21719 0.27279 1 341 -6.15014 0.18033 -6.15014 0.18033 1 342 -6.12845 0.14434 -6.12845 0.14434 1 343 -6.08680 0.08309 -6.08680 0.08309 Gap: 0.016 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00023 0.02502 -0.34022 1 O -0.00011 -0.00150 0.51453 2 O -0.46941 -0.01298 -0.68470 3 O 0.46930 -0.01286 -0.68508 4 O -0.00080 -0.01772 -0.01137 5 O 0.00201 0.04242 0.58359 6 O -0.00823 0.00005 -0.03810 7 O 0.00912 0.00050 -0.03572 8 O -0.00522 -0.00153 0.03929 9 O 0.00636 -0.00415 -0.10112 10 O -0.02125 0.00400 0.00023 11 O 0.01999 0.01052 -0.00986 12 O -0.00044 -0.00624 0.06620 13 O -0.02860 0.03975 -0.00436 14 O 0.00017 -0.00144 -0.31510 15 O -0.00039 0.00084 0.51877 16 O -0.46907 0.01276 -0.68454 17 O 0.46887 0.01269 -0.68493 18 O -0.01738 -0.00748 0.02684 19 O 0.00235 -0.01353 0.20355 20 O -0.00790 -0.00500 -0.03808 21 O 0.00883 -0.00512 -0.03523 22 O -0.00516 0.00359 0.11372 23 O 0.00510 -0.00544 -0.22902 24 O -0.02711 -0.01772 -0.00227 25 O 0.01759 -0.02719 -0.01307 26 O 0.01671 0.01293 0.10446 27 O -0.04435 -0.04032 0.00525 28 O -0.01085 -0.03371 -0.01700 29 O 0.00033 -0.03003 -0.34132 30 O -0.00013 0.00207 0.51215 31 O -0.45314 0.00016 -0.69696 32 O 0.45306 0.00017 -0.69716 33 O -0.00075 0.01107 0.01819 34 O 0.00125 -0.06923 0.58463 35 O 0.00018 -0.00131 -0.04522 36 O 0.00026 -0.00145 -0.04383 37 O -0.00326 0.03825 -0.00634 38 O 0.00234 -0.00653 -0.07679 39 O -0.01542 0.00328 -0.00968 40 O 0.04046 -0.00291 -0.00927 41 O -0.00077 0.02555 0.05473 42 O -0.01421 0.01236 0.01384 43 O 0.01507 0.01707 0.00720 44 O 0.00033 -0.02069 1.36614 45 O 0.00037 0.00033 1.37572 46 O 0.00032 0.02243 1.36660 47 Ru 0.00008 0.01485 1.69577 48 Ru -0.00010 0.03000 -2.34592 49 Ru 0.00125 -0.01975 0.19048 50 Ru -0.00227 0.00028 -0.33793 51 Ru -0.00483 -0.00384 -0.01332 52 Ru -0.00184 -0.00579 0.03299 53 Ru 0.00945 -0.02530 0.00251 54 Ru 0.00806 -0.02619 -0.02692 55 Ru -0.00004 0.00031 1.71133 56 Ru 0.00001 -0.02967 -2.34630 57 Ru 0.00350 -0.00528 0.27991 58 Ru -0.00213 0.00745 -0.33797 59 Ru -0.00326 0.00099 0.00213 60 Ru -0.00254 0.01442 0.03622 61 Ru 0.00924 -0.00385 0.06408 62 Ru 0.01159 0.01998 -0.03239 63 Ru 0.00007 -0.01582 1.69595 64 Ru -0.00029 -0.00117 -2.35189 65 Ru 0.00122 0.01377 0.18303 66 Ru -0.00171 0.00111 -0.35500 67 Ru -0.00041 -0.00347 -0.01177 68 Ru -0.00585 -0.00247 0.01527 69 Ru 0.00499 0.01501 -0.02272 70 O 0.00313 -0.00627 -0.00540 71 O 0.00643 -0.00783 -0.02572 72 O -0.01033 0.01896 -0.04038 73 Ni 0.00757 -0.01049 -0.00196 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198272 -0.008786 20.167028 ( 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 0.000041 0.036397 23.346329 ( 0.0000, 0.0000, 0.0000) 9 O 3.196891 0.006921 22.717736 ( 0.0000, 0.0000, 0.0000) 10 O 1.242561 1.553798 21.411126 ( 0.0000, 0.0000, 0.0000) 11 O 5.154552 1.553677 21.410729 ( 0.0000, 0.0000, 0.0000) 12 O -0.007445 0.045049 25.856444 ( 0.0000, 0.0000, 0.0000) 13 O 4.412433 1.553951 24.664872 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198252 3.106149 20.158430 ( 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 0.000146 3.106066 23.385603 ( 0.0000, 0.0000, 0.0000) 23 O 3.197808 3.106314 22.612807 ( 0.0000, 0.0000, 0.0000) 24 O 1.242667 4.655273 21.410776 ( 0.0000, 0.0000, 0.0000) 25 O 5.154376 4.655301 21.410302 ( 0.0000, 0.0000, 0.0000) 26 O -0.004064 3.105209 25.759537 ( 0.0000, 0.0000, 0.0000) 27 O 4.412885 4.659078 24.664886 ( 0.0000, 0.0000, 0.0000) 28 O 1.979068 4.658726 24.666718 ( 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 3.198532 6.220670 20.166204 ( 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 -0.000646 6.173722 23.347618 ( 0.0000, 0.0000, 0.0000) 38 O 3.197169 6.202324 22.714244 ( 0.0000, 0.0000, 0.0000) 39 O 1.261799 7.765703 21.414576 ( 0.0000, 0.0000, 0.0000) 40 O 5.135422 7.766226 21.415577 ( 0.0000, 0.0000, 0.0000) 41 O -0.004453 6.162261 25.859274 ( 0.0000, 0.0000, 0.0000) 42 O 4.427578 7.766945 24.602139 ( 0.0000, 0.0000, 0.0000) 43 O 1.963709 7.766396 24.602836 ( 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 0.000927 -0.010291 21.445547 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198608 1.515891 21.423199 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195569 -0.036752 24.881432 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002309 1.487267 24.718518 ( 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 0.000959 3.104826 21.426510 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198556 4.694673 21.422004 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195928 3.106351 24.487231 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002213 4.723804 24.719094 ( 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 0.000753 6.219226 21.445753 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198657 7.768245 21.455828 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195522 6.247590 24.884833 ( 0.0000, 0.0000, 0.0000) 70 O 3.196876 6.229527 26.579707 ( 0.0000, 0.0000, 0.0000) 71 O 3.195563 -0.022205 26.576773 ( 0.0000, 0.0000, 0.0000) 72 O 1.978968 1.554501 24.666894 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002639 7.767432 24.649072 ( 0.0000, 0.0000, 1.1000) 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 11:53:53 -2.95 +inf -525.701885 3 1 +0.0000 iter: 2 11:54:48 -2.23 -2.07 -541.506589 3 1 +0.0000 iter: 3 11:55:43 -2.46 -1.53 -524.886351 3 1 +0.0000 iter: 4 11:56:38 -3.09 -2.53 -524.735504 3 1 +0.0000 iter: 5 11:57:34 -3.51 -2.99 -524.714870 3 1 +0.0000 iter: 6 11:58:29 -4.28 -3.41 -524.714861 2 1 +0.0000 iter: 7 11:59:24 -4.70 -3.53 -524.713321 2 1 +0.0000 iter: 8 12:00:19 -5.06 -3.63 -524.713067 2 1 +0.0000 iter: 9 12:01:15 -5.95 -3.53 -524.714224 2 1 +0.0000 iter: 10 12:02:10 -5.89 -3.56 -524.712887 2 1 +0.0000 iter: 11 12:03:05 -5.56 -3.75 -524.712768 2 1 +0.0000 iter: 12 12:04:00 -6.10 -3.81 -524.712701 2 1 +0.0000 iter: 13 12:04:55 -6.01 -3.82 -524.712683 2 1 +0.0000 iter: 14 12:05:51 -6.04 -3.53 -524.712785 2 1 +0.0000 iter: 15 12:06:46 -5.90 -3.83 -524.712503 2 1 +0.0000 iter: 16 12:07:41 -6.00 -4.00 -524.712425 2 1 +0.0000 Converged after 16 iterations. Dipole moment: (-58.539986, -50.864710, -0.296076) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000005) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, 0.000004) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.997458 Potential: -552.497714 External: +0.000000 XC: -384.542007 Entropy (-ST): -0.452735 Local: +23.556205 -------------------------- Free energy: -524.938793 Extrapolated: -524.712425 Dipole-layer corrected work functions: 5.696582, 6.594851 eV Spin contamination: 0.000004 electrons Fermi level: -6.14572 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22388 0.27561 -6.22388 0.27561 0 341 -6.14663 0.16818 -6.14662 0.16818 0 342 -6.12070 0.12582 -6.12070 0.12582 0 343 -6.10090 0.09660 -6.10090 0.09660 1 340 -6.22103 0.27284 -6.22103 0.27284 1 341 -6.15429 0.18092 -6.15429 0.18092 1 342 -6.13277 0.14521 -6.13277 0.14521 1 343 -6.09147 0.08419 -6.09147 0.08419 Gap: 0.014 eV Transition (v -> c): (s=1, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 0.02663 -0.34077 1 O 0.00004 -0.00166 0.51305 2 O -0.46915 -0.01325 -0.68426 3 O 0.46905 -0.01314 -0.68449 4 O 0.00000 -0.01495 -0.01125 5 O 0.00196 0.04267 0.58565 6 O -0.00845 -0.00008 -0.03781 7 O 0.00905 -0.00015 -0.03728 8 O -0.00655 -0.00542 0.02280 9 O 0.00811 -0.00534 -0.06154 10 O -0.01222 -0.00063 0.00291 11 O 0.01094 0.00315 -0.00603 12 O 0.00324 0.00310 0.03409 13 O -0.00293 0.01809 -0.00210 14 O 0.00010 -0.00269 -0.31629 15 O 0.00012 0.00064 0.51557 16 O -0.46891 0.01307 -0.68416 17 O 0.46868 0.01300 -0.68440 18 O -0.00909 -0.00393 -0.01123 19 O 0.00354 -0.01457 0.20906 20 O -0.00859 -0.00457 -0.03674 21 O 0.00925 -0.00403 -0.03554 22 O -0.00875 0.00470 0.04839 23 O 0.00318 -0.00669 -0.07744 24 O -0.01446 -0.00676 0.00036 25 O 0.00885 -0.01308 -0.00876 26 O 0.00268 0.00824 0.04917 27 O -0.01030 -0.01496 0.00169 28 O -0.01315 -0.00850 -0.01008 29 O 0.00023 -0.03126 -0.34138 30 O -0.00013 0.00218 0.51186 31 O -0.45291 0.00015 -0.69660 32 O 0.45278 0.00016 -0.69670 33 O -0.00043 0.00756 0.00012 34 O 0.00162 -0.07276 0.58402 35 O 0.00181 -0.00192 -0.04754 36 O -0.00112 -0.00224 -0.04676 37 O -0.00567 0.03538 0.00007 38 O 0.00446 -0.00897 -0.04937 39 O -0.00901 0.00170 -0.00579 40 O 0.01903 -0.00165 -0.00504 41 O 0.00007 0.01760 0.01786 42 O -0.00534 0.00770 -0.00157 43 O 0.01122 0.01047 -0.00626 44 O 0.00034 -0.02113 1.37440 45 O 0.00021 0.00082 1.38372 46 O 0.00030 0.02264 1.37473 47 Ru 0.00009 0.01552 1.69226 48 Ru -0.00021 0.03040 -2.34417 49 Ru 0.00057 -0.02604 0.18105 50 Ru -0.00217 -0.00014 -0.33236 51 Ru 0.00047 -0.01521 -0.00047 52 Ru -0.00366 0.02496 0.00475 53 Ru 0.00052 0.00466 0.00720 54 Ru 0.00203 -0.00368 0.00646 55 Ru 0.00014 0.00010 1.70880 56 Ru 0.00004 -0.03062 -2.34438 57 Ru 0.00045 -0.00589 0.27365 58 Ru -0.00218 0.00875 -0.33310 59 Ru -0.00299 -0.00198 -0.00051 60 Ru -0.00206 -0.02809 0.00907 61 Ru -0.00064 0.00392 0.01112 62 Ru 0.00286 -0.00769 0.00805 63 Ru 0.00007 -0.01625 1.69213 64 Ru -0.00032 -0.00058 -2.35060 65 Ru 0.00106 0.01894 0.17692 66 Ru -0.00158 0.00117 -0.34913 67 Ru 0.00123 0.01792 -0.00151 68 Ru -0.00215 0.00024 -0.00083 69 Ru 0.00251 -0.00933 0.00069 70 O 0.00231 -0.01846 -0.02220 71 O 0.00692 0.00473 -0.02716 72 O -0.00912 0.00217 -0.02059 73 Ni 0.00450 0.00226 0.00545 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197961 -0.010500 20.165667 ( 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 -0.000699 0.036479 23.348841 ( 0.0000, 0.0000, 0.0000) 9 O 3.197676 0.006423 22.711355 ( 0.0000, 0.0000, 0.0000) 10 O 1.241662 1.554150 21.411262 ( 0.0000, 0.0000, 0.0000) 11 O 5.155567 1.554493 21.409601 ( 0.0000, 0.0000, 0.0000) 12 O -0.008370 0.046330 25.860571 ( 0.0000, 0.0000, 0.0000) 13 O 4.411499 1.555536 24.663015 ( 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 3.196967 3.105705 20.157425 ( 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 -0.000145 3.106650 23.391351 ( 0.0000, 0.0000, 0.0000) 23 O 3.198275 3.105853 22.602385 ( 0.0000, 0.0000, 0.0000) 24 O 1.241565 4.654444 21.410890 ( 0.0000, 0.0000, 0.0000) 25 O 5.155155 4.653727 21.409063 ( 0.0000, 0.0000, 0.0000) 26 O -0.004510 3.106236 25.766244 ( 0.0000, 0.0000, 0.0000) 27 O 4.411254 4.657778 24.663538 ( 0.0000, 0.0000, 0.0000) 28 O 1.978261 4.657713 24.664460 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198331 6.221971 20.166062 ( 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 -0.001758 6.176220 23.348204 ( 0.0000, 0.0000, 0.0000) 38 O 3.197897 6.202030 22.708936 ( 0.0000, 0.0000, 0.0000) 39 O 1.260499 7.765922 21.415269 ( 0.0000, 0.0000, 0.0000) 40 O 5.137808 7.766275 21.416348 ( 0.0000, 0.0000, 0.0000) 41 O -0.005273 6.163011 25.862217 ( 0.0000, 0.0000, 0.0000) 42 O 4.426624 7.767928 24.603118 ( 0.0000, 0.0000, 0.0000) 43 O 1.964376 7.767567 24.603283 ( 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 0.000853 -0.009986 21.446148 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198567 1.515933 21.421421 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195409 -0.036528 24.881467 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002487 1.487357 24.720295 ( 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 0.000799 3.104759 21.427482 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198465 4.694147 21.420433 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195544 3.106141 24.483335 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002413 4.724093 24.720645 ( 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 0.000676 6.218846 21.446069 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198791 7.768213 21.454331 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195310 6.247399 24.884409 ( 0.0000, 0.0000, 0.0000) 70 O 3.197111 6.227081 26.579229 ( 0.0000, 0.0000, 0.0000) 71 O 3.195635 -0.018144 26.576045 ( 0.0000, 0.0000, 0.0000) 72 O 1.977972 1.554841 24.663103 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002817 7.767635 24.651275 ( 0.0000, 0.0000, 1.1000) 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 12:10:08 -2.87 +inf -526.818946 3 1 +0.0000 iter: 2 12:11:04 -1.86 -1.89 -562.339071 4 1 +0.0000 iter: 3 12:12:00 -2.11 -1.35 -525.294179 4 1 +0.0000 iter: 4 12:12:57 -2.74 -2.26 -524.809545 3 1 +0.0000 iter: 5 12:13:53 -3.02 -2.65 -524.719630 3 1 +0.0000 iter: 6 12:14:49 -4.04 -3.06 -524.717816 2 1 +0.0000 iter: 7 12:15:45 -4.20 -3.24 -524.712132 2 1 +0.0000 iter: 8 12:16:42 -4.87 -3.38 -524.711388 2 1 +0.0000 iter: 9 12:17:38 -5.17 -3.60 -524.710703 2 1 +0.0000 iter: 10 12:18:34 -5.51 -3.64 -524.710717 2 1 +0.0000 iter: 11 12:19:31 -5.75 -3.71 -524.710282 2 1 +0.0000 iter: 12 12:20:27 -6.03 -3.81 -524.710530 2 1 +0.0000 iter: 13 12:21:23 -6.11 -3.78 -524.710265 2 1 +0.0000 iter: 14 12:22:20 -6.35 -3.88 -524.710454 2 1 +0.0000 iter: 15 12:23:16 -6.26 -3.84 -524.710180 2 1 +0.0000 iter: 16 12:24:12 -6.38 -3.98 -524.710274 2 1 +0.0000 iter: 17 12:25:09 -6.35 -3.95 -524.710055 2 1 -0.0000 iter: 18 12:26:05 -6.40 -4.09 -524.710116 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-58.258990, -51.148244, -0.298221) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000004) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.095503 Potential: -552.625262 External: +0.000000 XC: -384.506598 Entropy (-ST): -0.453154 Local: +23.552818 -------------------------- Free energy: -524.936693 Extrapolated: -524.710116 Dipole-layer corrected work functions: 5.695617, 6.600393 eV Spin contamination: 0.000003 electrons Fermi level: -6.14800 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22606 0.27550 -6.22606 0.27550 0 341 -6.14819 0.16698 -6.14819 0.16698 0 342 -6.12179 0.12395 -6.12179 0.12395 0 343 -6.10242 0.09555 -6.10242 0.09555 1 340 -6.22295 0.27247 -6.22295 0.27247 1 341 -6.15671 0.18114 -6.15671 0.18114 1 342 -6.13560 0.14610 -6.13560 0.14610 1 343 -6.09482 0.08554 -6.09482 0.08554 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.02842 -0.34185 1 O 0.00018 -0.00279 0.51047 2 O -0.46860 -0.01348 -0.68008 3 O 0.46846 -0.01335 -0.68017 4 O 0.00290 0.00478 0.00050 5 O 0.00235 0.04176 0.58805 6 O -0.00892 -0.00015 -0.03771 7 O 0.00898 -0.00116 -0.03865 8 O -0.00425 -0.00700 -0.01559 9 O 0.00585 0.01540 0.03178 10 O 0.00783 -0.00545 0.00281 11 O -0.00998 -0.00773 0.00200 12 O 0.00994 0.00346 -0.00452 13 O 0.02109 -0.01525 0.00882 14 O 0.00003 -0.00390 -0.31778 15 O 0.00075 0.00068 0.51433 16 O -0.46842 0.01335 -0.67995 17 O 0.46812 0.01328 -0.68008 18 O 0.00690 0.00225 -0.02561 19 O 0.00487 -0.01593 0.21387 20 O -0.00950 -0.00427 -0.03609 21 O 0.00965 -0.00275 -0.03613 22 O -0.00871 -0.00341 -0.05466 23 O -0.00109 -0.01065 0.13647 24 O 0.01055 0.00863 0.00123 25 O -0.01006 0.01440 0.00197 26 O -0.01134 -0.00573 -0.01517 27 O 0.03133 0.01439 0.00376 28 O -0.00439 0.01801 0.00674 29 O 0.00016 -0.03276 -0.34220 30 O -0.00012 0.00307 0.50907 31 O -0.45248 0.00011 -0.69280 32 O 0.45229 0.00013 -0.69280 33 O 0.00087 -0.00997 -0.01773 34 O 0.00223 -0.07502 0.58398 35 O 0.00366 -0.00274 -0.05185 36 O -0.00299 -0.00320 -0.05156 37 O -0.00097 0.00168 0.00247 38 O 0.00255 -0.02018 0.03273 39 O 0.00837 -0.00010 -0.00702 40 O -0.02518 -0.00027 -0.00804 41 O 0.00210 0.00348 -0.02262 42 O 0.01179 -0.00532 -0.01334 43 O -0.00540 -0.00525 -0.01416 44 O 0.00030 -0.02165 1.37814 45 O 0.00002 0.00126 1.38579 46 O 0.00023 0.02304 1.37848 47 Ru 0.00008 0.01607 1.69374 48 Ru -0.00021 0.03215 -2.34362 49 Ru 0.00003 -0.02922 0.17000 50 Ru -0.00179 -0.00057 -0.32889 51 Ru 0.00616 -0.00949 0.01811 52 Ru -0.00314 -0.01145 -0.05865 53 Ru -0.00655 0.02207 -0.01464 54 Ru -0.00920 0.02453 0.04823 55 Ru 0.00028 -0.00013 1.71113 56 Ru 0.00014 -0.03294 -2.34359 57 Ru -0.00185 -0.00654 0.26365 58 Ru -0.00187 0.01028 -0.33010 59 Ru 0.00301 -0.00424 0.01922 60 Ru -0.00306 0.00266 -0.05082 61 Ru -0.01943 0.00599 -0.06406 62 Ru -0.01107 -0.00855 0.04329 63 Ru 0.00005 -0.01656 1.69332 64 Ru -0.00027 0.00002 -2.34921 65 Ru 0.00083 0.02102 0.17393 66 Ru -0.00119 0.00145 -0.34489 67 Ru 0.00490 0.01821 0.00644 68 Ru 0.00371 -0.00631 -0.01433 69 Ru -0.00565 -0.01303 -0.00099 70 O -0.00166 -0.01677 -0.02033 71 O 0.00377 0.00554 -0.00251 72 O 0.00515 -0.01437 0.01369 73 Ni 0.00303 0.01117 0.01569 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198107 -0.010037 20.166078 ( 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 -0.000431 0.036251 23.347994 ( 0.0000, 0.0000, 0.0000) 9 O 3.197451 0.006712 22.713684 ( 0.0000, 0.0000, 0.0000) 10 O 1.241986 1.553902 21.411220 ( 0.0000, 0.0000, 0.0000) 11 O 5.155116 1.554066 21.410013 ( 0.0000, 0.0000, 0.0000) 12 O -0.007872 0.045711 25.859350 ( 0.0000, 0.0000, 0.0000) 13 O 4.412040 1.554902 24.663801 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197452 3.105841 20.157417 ( 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 -0.000158 3.106399 23.389141 ( 0.0000, 0.0000, 0.0000) 23 O 3.198092 3.105886 22.606450 ( 0.0000, 0.0000, 0.0000) 24 O 1.241970 4.654782 21.410814 ( 0.0000, 0.0000, 0.0000) 25 O 5.154784 4.654378 21.409494 ( 0.0000, 0.0000, 0.0000) 26 O -0.004322 3.105850 25.764045 ( 0.0000, 0.0000, 0.0000) 27 O 4.412099 4.658304 24.664066 ( 0.0000, 0.0000, 0.0000) 28 O 1.978580 4.658159 24.665302 ( 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 3.198414 6.221572 20.165950 ( 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 -0.001309 6.175560 23.348085 ( 0.0000, 0.0000, 0.0000) 38 O 3.197633 6.201866 22.710915 ( 0.0000, 0.0000, 0.0000) 39 O 1.260961 7.765834 21.414871 ( 0.0000, 0.0000, 0.0000) 40 O 5.136805 7.766211 21.415906 ( 0.0000, 0.0000, 0.0000) 41 O -0.004871 6.163012 25.861231 ( 0.0000, 0.0000, 0.0000) 42 O 4.427108 7.767537 24.602514 ( 0.0000, 0.0000, 0.0000) 43 O 1.964252 7.767132 24.602891 ( 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 0.000882 -0.010275 21.446073 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198526 1.516017 21.421668 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195523 -0.036483 24.881418 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002396 1.487400 24.720105 ( 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 0.000811 3.104735 21.427338 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198452 4.694132 21.420659 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195659 3.106293 24.484494 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002323 4.723915 24.720473 ( 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 0.000698 6.219188 21.446037 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198726 7.768178 21.454730 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195465 6.247397 24.884529 ( 0.0000, 0.0000, 0.0000) 70 O 3.197096 6.228096 26.579224 ( 0.0000, 0.0000, 0.0000) 71 O 3.195793 -0.020163 26.576230 ( 0.0000, 0.0000, 0.0000) 72 O 1.978448 1.554649 24.664620 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002640 7.767631 24.650621 ( 0.0000, 0.0000, 1.1000) 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 12:28:31 -3.46 +inf -525.782152 2 1 -0.0000 iter: 2 12:29:26 -2.22 -2.05 -542.543247 3 1 -0.0000 iter: 3 12:30:21 -2.50 -1.52 -524.937152 4 1 -0.0000 iter: 4 12:31:17 -3.10 -2.46 -524.743785 2 1 -0.0000 iter: 5 12:32:12 -3.45 -2.89 -524.714013 2 1 -0.0000 iter: 6 12:33:07 -4.35 -3.40 -524.715187 2 1 -0.0000 iter: 7 12:34:02 -4.58 -3.47 -524.712556 2 1 -0.0000 iter: 8 12:34:57 -5.11 -3.54 -524.711874 2 1 -0.0000 iter: 9 12:35:53 -5.41 -3.76 -524.711659 2 1 -0.0000 iter: 10 12:36:48 -5.80 -3.94 -524.712166 2 1 -0.0000 iter: 11 12:37:43 -6.58 -3.82 -524.711642 2 1 -0.0000 iter: 12 12:38:38 -6.54 -4.05 -524.711810 2 1 -0.0000 Converged after 12 iterations. Dipole moment: (-58.377031, -50.966359, -0.296899) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.867357 Potential: -552.373018 External: +0.000000 XC: -384.523770 Entropy (-ST): -0.452592 Local: +23.543917 -------------------------- Free energy: -524.938106 Extrapolated: -524.711810 Dipole-layer corrected work functions: 5.698338, 6.599103 eV Spin contamination: 0.000004 electrons Fermi level: -6.14872 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22732 0.27602 -6.22732 0.27602 0 341 -6.14899 0.16712 -6.14899 0.16712 0 342 -6.12251 0.12395 -6.12251 0.12395 0 343 -6.10242 0.09458 -6.10242 0.09458 1 340 -6.22445 0.27325 -6.22445 0.27325 1 341 -6.15767 0.18154 -6.15767 0.18154 1 342 -6.13633 0.14611 -6.13633 0.14611 1 343 -6.09541 0.08538 -6.09541 0.08538 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00021 0.02742 -0.34348 1 O 0.00011 -0.00220 0.51296 2 O -0.47043 -0.01314 -0.69026 3 O 0.47027 -0.01301 -0.69042 4 O 0.00343 0.02902 0.03124 5 O 0.00241 0.04141 0.59452 6 O -0.00699 0.00011 -0.03776 7 O 0.00706 -0.00041 -0.03701 8 O 0.00523 -0.01972 -0.04567 9 O -0.00473 0.01497 0.12762 10 O 0.01976 -0.00737 -0.00431 11 O -0.02802 -0.01620 0.00887 12 O 0.01834 -0.01383 -0.05133 13 O 0.03490 -0.03835 0.03689 14 O 0.00023 -0.00294 -0.31846 15 O 0.00069 0.00080 0.51490 16 O -0.47027 0.01299 -0.69003 17 O 0.46996 0.01292 -0.69022 18 O 0.01676 0.00593 0.01575 19 O 0.00331 -0.01547 0.21830 20 O -0.00741 -0.00492 -0.03791 21 O 0.00761 -0.00407 -0.03665 22 O -0.00165 -0.01558 -0.15319 23 O -0.00455 -0.00182 0.26012 24 O 0.02587 0.01340 -0.00748 25 O -0.02490 0.03062 0.00840 26 O -0.00168 -0.02247 -0.09314 27 O 0.05103 0.02305 0.02751 28 O 0.02299 0.01840 0.03168 29 O 0.00035 -0.03215 -0.34418 30 O -0.00011 0.00249 0.51012 31 O -0.45470 0.00011 -0.70253 32 O 0.45454 0.00013 -0.70256 33 O 0.00108 -0.03026 -0.00388 34 O 0.00203 -0.07324 0.59336 35 O 0.00247 -0.00226 -0.04806 36 O -0.00204 -0.00250 -0.04667 37 O 0.00956 -0.02187 -0.00211 38 O -0.00588 -0.01539 0.10267 39 O 0.01919 -0.00297 -0.01937 40 O -0.05298 -0.00371 -0.01724 41 O 0.01032 -0.01022 -0.04779 42 O 0.02612 -0.02291 -0.02262 43 O -0.01205 -0.02306 -0.01971 44 O 0.00026 -0.02157 1.39029 45 O 0.00005 0.00084 1.39809 46 O 0.00020 0.02333 1.39084 47 Ru 0.00003 0.01567 1.67621 48 Ru -0.00006 0.03240 -2.34846 49 Ru -0.00012 -0.03085 0.17797 50 Ru -0.00144 -0.00068 -0.32573 51 Ru 0.00251 -0.00401 0.00600 52 Ru -0.00176 0.00032 -0.03655 53 Ru -0.00141 0.02432 -0.00776 54 Ru -0.00884 0.00519 0.05872 55 Ru 0.00018 0.00000 1.69338 56 Ru 0.00020 -0.03274 -2.34810 57 Ru -0.00098 -0.00649 0.26809 58 Ru -0.00154 0.00998 -0.32698 59 Ru 0.00051 -0.00366 0.00909 60 Ru -0.00200 -0.01119 -0.03204 61 Ru -0.01070 0.00081 -0.05170 62 Ru -0.00972 0.00673 0.05430 63 Ru 0.00000 -0.01627 1.67607 64 Ru -0.00019 -0.00046 -2.35377 65 Ru 0.00060 0.02289 0.17906 66 Ru -0.00095 0.00209 -0.34319 67 Ru 0.00173 0.00856 -0.00320 68 Ru 0.00425 -0.00290 -0.01552 69 Ru -0.00040 -0.01726 -0.00131 70 O 0.00000 0.01281 -0.01387 71 O 0.00874 -0.05332 0.00334 72 O 0.03077 -0.01678 0.05091 73 Ni 0.00397 0.00832 0.01728 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198223 -0.009451 20.166974 ( 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 -0.000052 0.035448 23.346698 ( 0.0000, 0.0000, 0.0000) 9 O 3.197166 0.007129 22.717442 ( 0.0000, 0.0000, 0.0000) 10 O 1.242512 1.553466 21.411080 ( 0.0000, 0.0000, 0.0000) 11 O 5.154282 1.553360 21.410443 ( 0.0000, 0.0000, 0.0000) 12 O -0.007159 0.044388 25.857910 ( 0.0000, 0.0000, 0.0000) 13 O 4.413037 1.553915 24.665190 ( 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 3.197981 3.106020 20.157683 ( 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 -0.000164 3.105887 23.385393 ( 0.0000, 0.0000, 0.0000) 23 O 3.197887 3.105902 22.612022 ( 0.0000, 0.0000, 0.0000) 24 O 1.242633 4.655267 21.410558 ( 0.0000, 0.0000, 0.0000) 25 O 5.154072 4.655406 21.409910 ( 0.0000, 0.0000, 0.0000) 26 O -0.004053 3.105184 25.761003 ( 0.0000, 0.0000, 0.0000) 27 O 4.413502 4.658933 24.665044 ( 0.0000, 0.0000, 0.0000) 28 O 1.979420 4.658549 24.666557 ( 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 3.198460 6.221005 20.165911 ( 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 -0.000747 6.174997 23.347977 ( 0.0000, 0.0000, 0.0000) 38 O 3.197300 6.201420 22.714001 ( 0.0000, 0.0000, 0.0000) 39 O 1.261615 7.765728 21.414176 ( 0.0000, 0.0000, 0.0000) 40 O 5.135124 7.766056 21.415242 ( 0.0000, 0.0000, 0.0000) 41 O -0.004305 6.163464 25.860131 ( 0.0000, 0.0000, 0.0000) 42 O 4.427955 7.766820 24.601587 ( 0.0000, 0.0000, 0.0000) 43 O 1.964108 7.766425 24.602216 ( 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 0.000883 -0.010654 21.446097 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198424 1.516263 21.421443 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195753 -0.036216 24.881484 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002337 1.487412 24.720942 ( 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 0.000753 3.104644 21.427362 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198377 4.693758 21.420442 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195771 3.106447 24.484566 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002254 4.723841 24.721259 ( 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 0.000672 6.219604 21.446013 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198668 7.768108 21.454749 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195754 6.247206 24.884617 ( 0.0000, 0.0000, 0.0000) 70 O 3.197239 6.229584 26.579148 ( 0.0000, 0.0000, 0.0000) 71 O 3.196265 -0.023404 26.576439 ( 0.0000, 0.0000, 0.0000) 72 O 1.979394 1.554401 24.666769 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002368 7.767716 24.650562 ( 0.0000, 0.0000, 1.1000) 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 12:41:04 -3.05 +inf -528.199486 3 1 -0.0000 iter: 2 12:41:59 -1.62 -1.78 -588.005311 36 1 -0.0000 iter: 3 12:42:55 -1.95 -1.29 -526.241564 33 1 -0.0000 iter: 4 12:43:50 -2.50 -2.06 -525.010957 3 1 -0.0000 iter: 5 12:44:45 -2.62 -2.41 -524.840127 3 1 -0.0000 iter: 6 12:45:40 -3.76 -2.52 -524.726787 2 1 -0.0000 iter: 7 12:46:36 -4.24 -3.12 -524.716821 2 1 -0.0000 iter: 8 12:47:31 -4.53 -3.43 -524.714090 2 1 -0.0000 iter: 9 12:48:26 -5.04 -3.59 -524.713491 2 1 -0.0000 iter: 10 12:49:21 -5.43 -3.68 -524.714442 2 1 -0.0000 iter: 11 12:50:16 -5.80 -3.53 -524.712807 2 1 -0.0000 iter: 12 12:51:11 -6.13 -3.80 -524.712841 2 1 -0.0000 iter: 13 12:52:07 -6.38 -3.83 -524.712692 2 1 -0.0000 iter: 14 12:53:02 -6.44 -3.86 -524.712377 2 1 -0.0000 iter: 15 12:53:57 -6.60 -3.95 -524.712755 2 1 -0.0000 iter: 16 12:54:52 -6.46 -3.86 -524.712275 2 1 -0.0000 iter: 17 12:55:48 -6.48 -4.07 -524.712237 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-58.528321, -50.624828, -0.294338) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000007) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000003) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.232049 Potential: -552.716503 External: +0.000000 XC: -384.544411 Entropy (-ST): -0.452962 Local: +23.543110 -------------------------- Free energy: -524.938717 Extrapolated: -524.712237 Dipole-layer corrected work functions: 5.699052, 6.592048 eV Spin contamination: 0.000004 electrons Fermi level: -6.14555 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22358 0.27548 -6.22358 0.27548 0 341 -6.14756 0.17001 -6.14756 0.17001 0 342 -6.12060 0.12592 -6.12060 0.12592 0 343 -6.10112 0.09714 -6.10113 0.09714 1 340 -6.22029 0.27227 -6.22029 0.27227 1 341 -6.15393 0.18061 -6.15393 0.18061 1 342 -6.13248 0.14500 -6.13248 0.14500 1 343 -6.09147 0.08440 -6.09147 0.08440 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 0.02610 -0.34829 1 O 0.00002 -0.00137 0.51212 2 O -0.47307 -0.01318 -0.68225 3 O 0.47294 -0.01304 -0.68247 4 O -0.00013 0.01162 0.01847 5 O 0.00178 0.04054 0.58939 6 O -0.00733 -0.00030 -0.03799 7 O 0.00780 -0.00041 -0.03669 8 O 0.00325 -0.00386 -0.00313 9 O -0.00202 -0.00206 0.04359 10 O 0.00196 -0.00432 -0.00266 11 O -0.00795 -0.00708 0.00348 12 O 0.01599 -0.02201 -0.02365 13 O 0.01236 -0.01164 0.02838 14 O 0.00025 -0.00216 -0.32323 15 O 0.00032 0.00075 0.51442 16 O -0.47284 0.01303 -0.68207 17 O 0.47259 0.01293 -0.68229 18 O 0.00471 0.00129 0.02934 19 O 0.00237 -0.01541 0.21610 20 O -0.00734 -0.00493 -0.03893 21 O 0.00788 -0.00454 -0.03728 22 O 0.00072 -0.00806 -0.05062 23 O -0.00202 0.00122 0.06111 24 O 0.00330 0.00154 -0.00494 25 O -0.00486 0.00776 0.00220 26 O 0.00682 -0.01123 -0.03863 27 O 0.01668 0.00195 0.02536 28 O 0.00623 -0.00041 0.01946 29 O 0.00028 -0.03129 -0.34917 30 O -0.00013 0.00195 0.50965 31 O -0.45727 0.00011 -0.69462 32 O 0.45713 0.00012 -0.69469 33 O -0.00163 -0.01623 0.00694 34 O 0.00151 -0.07079 0.58894 35 O 0.00164 -0.00164 -0.04825 36 O -0.00119 -0.00179 -0.04670 37 O 0.00638 -0.00674 0.00633 38 O -0.00365 -0.00998 0.02888 39 O 0.00464 -0.00133 -0.01403 40 O -0.01600 -0.00475 -0.01315 41 O 0.00967 0.00950 -0.01834 42 O 0.00853 -0.01138 -0.00514 43 O -0.00036 -0.00882 -0.00432 44 O 0.00026 -0.02102 1.37760 45 O 0.00015 0.00049 1.38550 46 O 0.00023 0.02301 1.37806 47 Ru 0.00005 0.01542 1.67995 48 Ru -0.00005 0.03121 -2.35340 49 Ru -0.00007 -0.02942 0.17798 50 Ru -0.00161 0.00041 -0.32850 51 Ru -0.00341 -0.00380 -0.00926 52 Ru -0.00152 0.00143 0.02896 53 Ru 0.00793 -0.01435 -0.01230 54 Ru 0.00624 -0.00966 -0.03380 55 Ru 0.00013 0.00015 1.69627 56 Ru 0.00012 -0.03101 -2.35321 57 Ru -0.00047 -0.00637 0.26197 58 Ru -0.00158 0.00788 -0.32970 59 Ru -0.00275 0.00156 -0.01675 60 Ru -0.00069 -0.00208 0.02569 61 Ru 0.01657 -0.00242 0.05728 62 Ru 0.00789 -0.00481 -0.02915 63 Ru 0.00002 -0.01617 1.68005 64 Ru -0.00019 -0.00104 -2.35864 65 Ru 0.00054 0.02145 0.17130 66 Ru -0.00099 0.00239 -0.34573 67 Ru -0.00135 0.00155 -0.00397 68 Ru -0.00470 -0.00074 0.02881 69 Ru 0.01045 0.00700 -0.01454 70 O 0.00217 0.01298 -0.00116 71 O 0.00948 -0.05426 0.00103 72 O 0.01105 -0.00457 0.02550 73 Ni 0.00383 0.00021 -0.00917 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198303 -0.008869 20.167775 ( 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 0.000084 0.035109 23.346004 ( 0.0000, 0.0000, 0.0000) 9 O 3.197028 0.007230 22.719803 ( 0.0000, 0.0000, 0.0000) 10 O 1.242798 1.553334 21.410968 ( 0.0000, 0.0000, 0.0000) 11 O 5.153820 1.553063 21.410648 ( 0.0000, 0.0000, 0.0000) 12 O -0.006638 0.043966 25.856529 ( 0.0000, 0.0000, 0.0000) 13 O 4.413595 1.553225 24.666151 ( 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 3.198328 3.106161 20.158559 ( 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 -0.000166 3.105571 23.382632 ( 0.0000, 0.0000, 0.0000) 23 O 3.197792 3.106005 22.616393 ( 0.0000, 0.0000, 0.0000) 24 O 1.243014 4.655469 21.410370 ( 0.0000, 0.0000, 0.0000) 25 O 5.153735 4.655942 21.410088 ( 0.0000, 0.0000, 0.0000) 26 O -0.003855 3.104667 25.758834 ( 0.0000, 0.0000, 0.0000) 27 O 4.414242 4.659197 24.665874 ( 0.0000, 0.0000, 0.0000) 28 O 1.979730 4.658749 24.667308 ( 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 3.198479 6.220383 20.166109 ( 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 -0.000490 6.174545 23.347972 ( 0.0000, 0.0000, 0.0000) 38 O 3.197129 6.201144 22.715874 ( 0.0000, 0.0000, 0.0000) 39 O 1.261991 7.765704 21.413635 ( 0.0000, 0.0000, 0.0000) 40 O 5.134210 7.765949 21.414741 ( 0.0000, 0.0000, 0.0000) 41 O -0.003994 6.163270 25.858987 ( 0.0000, 0.0000, 0.0000) 42 O 4.428332 7.766323 24.601306 ( 0.0000, 0.0000, 0.0000) 43 O 1.963882 7.765961 24.601971 ( 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 0.000854 -0.010800 21.445830 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198379 1.516472 21.422236 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195872 -0.036424 24.881076 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002290 1.487273 24.720280 ( 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 0.000731 3.104667 21.426857 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198356 4.693569 21.421207 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196028 3.106417 24.486157 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002150 4.723708 24.720715 ( 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 0.000694 6.219782 21.445827 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198582 7.768067 21.455430 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.195940 6.247263 24.884285 ( 0.0000, 0.0000, 0.0000) 70 O 3.197214 6.229948 26.578916 ( 0.0000, 0.0000, 0.0000) 71 O 3.196463 -0.025013 26.576416 ( 0.0000, 0.0000, 0.0000) 72 O 1.979828 1.554104 24.667847 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002267 7.767752 24.650260 ( 0.0000, 0.0000, 1.1000) 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 12:58:13 -3.81 +inf -524.780435 3 1 -0.0000 iter: 2 12:59:08 -3.45 -2.71 -525.888242 3 1 -0.0000 iter: 3 13:00:04 -3.58 -2.03 -524.714530 3 1 -0.0000 iter: 4 13:01:00 -4.47 -3.43 -524.713191 2 1 -0.0000 iter: 5 13:01:55 -4.98 -3.61 -524.712356 2 1 -0.0000 iter: 6 13:02:50 -5.24 -3.91 -524.713123 2 1 -0.0000 iter: 7 13:03:45 -5.76 -3.68 -524.711981 2 1 -0.0000 iter: 8 13:04:41 -6.03 -3.92 -524.711970 2 1 -0.0000 iter: 9 13:05:36 -6.28 -4.12 -524.711819 2 1 -0.0000 Converged after 9 iterations. Dipole moment: (-58.618978, -50.467702, -0.293684) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000013) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000003) 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, -0.000002) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000007) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.418758 Potential: -551.922828 External: +0.000000 XC: -384.521926 Entropy (-ST): -0.453082 Local: +23.540719 -------------------------- Free energy: -524.938360 Extrapolated: -524.711819 Dipole-layer corrected work functions: 5.698710, 6.589722 eV Spin contamination: 0.000011 electrons Fermi level: -6.14422 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22217 0.27541 -6.22217 0.27541 0 341 -6.14682 0.17101 -6.14683 0.17101 0 342 -6.11968 0.12657 -6.11968 0.12657 0 343 -6.10020 0.09770 -6.10020 0.09771 1 340 -6.21879 0.27210 -6.21879 0.27210 1 341 -6.15239 0.18026 -6.15239 0.18026 1 342 -6.13085 0.14453 -6.13085 0.14453 1 343 -6.08976 0.08393 -6.08976 0.08393 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 0.02579 -0.33454 1 O -0.00005 -0.00093 0.51729 2 O -0.47045 -0.01318 -0.68742 3 O 0.47031 -0.01303 -0.68766 4 O 0.00042 0.01744 0.02082 5 O 0.00140 0.04110 0.59773 6 O -0.00748 -0.00047 -0.03188 7 O 0.00798 -0.00048 -0.03026 8 O 0.00180 0.01913 0.00793 9 O -0.00183 -0.00639 0.05312 10 O -0.00058 -0.00082 -0.00049 11 O -0.00597 -0.00487 0.00634 12 O 0.01768 -0.00794 -0.00589 13 O -0.00083 0.00264 0.03055 14 O 0.00024 -0.00200 -0.30958 15 O 0.00020 0.00076 0.52199 16 O -0.47016 0.01303 -0.68726 17 O 0.46991 0.01292 -0.68752 18 O 0.00407 0.00041 0.05194 19 O 0.00194 -0.01483 0.22294 20 O -0.00713 -0.00487 -0.03291 21 O 0.00773 -0.00461 -0.03102 22 O 0.00010 -0.00636 -0.02459 23 O -0.00096 0.00539 0.03488 24 O -0.00105 -0.00347 -0.00242 25 O 0.00063 0.00273 0.00449 26 O 0.01383 -0.01036 -0.03074 27 O 0.00190 -0.01451 0.03029 28 O -0.00249 -0.00959 0.01979 29 O 0.00028 -0.03075 -0.33536 30 O -0.00016 0.00156 0.51377 31 O -0.45460 0.00011 -0.69998 32 O 0.45448 0.00012 -0.70009 33 O -0.00143 -0.02475 0.01327 34 O 0.00127 -0.07023 0.59633 35 O 0.00176 -0.00150 -0.04148 36 O -0.00135 -0.00161 -0.04012 37 O 0.00596 -0.02348 0.00943 38 O -0.00442 -0.01372 0.03539 39 O 0.01071 -0.00085 -0.01558 40 O -0.01342 -0.00569 -0.01636 41 O 0.01043 -0.01081 0.00380 42 O -0.00496 -0.01195 0.00738 43 O 0.00335 -0.00727 0.00829 44 O 0.00023 -0.02082 1.36337 45 O 0.00017 0.00040 1.37237 46 O 0.00020 0.02288 1.36385 47 Ru 0.00005 0.01517 1.69793 48 Ru 0.00002 0.03093 -2.35270 49 Ru 0.00042 -0.02686 0.18595 50 Ru -0.00169 0.00064 -0.32623 51 Ru -0.00554 -0.00125 -0.01280 52 Ru -0.00068 -0.00280 0.03856 53 Ru 0.01063 -0.00944 -0.00387 54 Ru 0.01031 -0.02341 -0.02334 55 Ru 0.00008 0.00023 1.71417 56 Ru 0.00013 -0.03058 -2.35295 57 Ru 0.00069 -0.00618 0.26651 58 Ru -0.00172 0.00793 -0.32687 59 Ru -0.00270 0.00041 -0.01429 60 Ru -0.00034 0.00233 0.03337 61 Ru 0.01854 -0.00458 0.06134 62 Ru 0.01178 0.01271 -0.02207 63 Ru 0.00002 -0.01601 1.69799 64 Ru -0.00012 -0.00120 -2.35904 65 Ru 0.00077 0.01878 0.17917 66 Ru -0.00112 0.00193 -0.34292 67 Ru -0.00486 -0.00504 -0.00718 68 Ru -0.00393 -0.00011 0.02270 69 Ru 0.01056 0.00308 -0.01177 70 O -0.00063 0.00611 -0.00174 71 O 0.00707 -0.05392 -0.00362 72 O 0.00770 0.00226 0.02211 73 Ni 0.00586 -0.00528 -0.01077 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.198820 -0.004414 20.173335 ( 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 0.000654 0.034467 23.342171 ( 0.0000, 0.0000, 0.0000) 9 O 3.196253 0.007452 22.735429 ( 0.0000, 0.0000, 0.0000) 10 O 1.244417 1.552845 21.410497 ( 0.0000, 0.0000, 0.0000) 11 O 5.151178 1.551453 21.412115 ( 0.0000, 0.0000, 0.0000) 12 O -0.003297 0.042074 25.848631 ( 0.0000, 0.0000, 0.0000) 13 O 4.416002 1.550217 24.672695 ( 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 3.200436 3.107084 20.166002 ( 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 -0.000305 3.103754 23.367225 ( 0.0000, 0.0000, 0.0000) 23 O 3.197382 3.107096 22.641776 ( 0.0000, 0.0000, 0.0000) 24 O 1.245112 4.656489 21.409458 ( 0.0000, 0.0000, 0.0000) 25 O 5.152178 4.659042 21.411344 ( 0.0000, 0.0000, 0.0000) 26 O -0.002180 3.101408 25.744724 ( 0.0000, 0.0000, 0.0000) 27 O 4.417467 4.659297 24.671901 ( 0.0000, 0.0000, 0.0000) 28 O 1.980772 4.659044 24.672346 ( 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 3.198602 6.215508 20.168123 ( 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 0.000879 6.170720 23.347891 ( 0.0000, 0.0000, 0.0000) 38 O 3.196092 6.199243 22.728359 ( 0.0000, 0.0000, 0.0000) 39 O 1.265071 7.765700 21.409961 ( 0.0000, 0.0000, 0.0000) 40 O 5.128488 7.765296 21.411257 ( 0.0000, 0.0000, 0.0000) 41 O -0.002126 6.160956 25.852834 ( 0.0000, 0.0000, 0.0000) 42 O 4.429574 7.763148 24.600703 ( 0.0000, 0.0000, 0.0000) 43 O 1.962377 7.763166 24.601518 ( 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 0.000614 -0.011650 21.443702 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198188 1.517483 21.428507 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196624 -0.037531 24.878834 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001843 1.485616 24.716257 ( 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 0.000681 3.104782 21.423353 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198296 4.692820 21.427201 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197574 3.106097 24.495740 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001336 4.723886 24.717342 ( 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 0.000665 6.220661 21.444247 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198152 7.767859 21.459337 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196945 6.247320 24.882300 ( 0.0000, 0.0000, 0.0000) 70 O 3.196717 6.230903 26.577112 ( 0.0000, 0.0000, 0.0000) 71 O 3.197325 -0.033929 26.575710 ( 0.0000, 0.0000, 0.0000) 72 O 1.981894 1.552855 24.674410 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001619 7.767613 24.648174 ( 0.0000, 0.0000, 1.1000) 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 13:08:02 -2.27 +inf -527.078742 4 1 -0.0000 iter: 2 13:08:57 -1.92 -1.96 -555.820593 4 1 +0.0000 iter: 3 13:09:53 -2.13 -1.40 -524.813976 4 1 -0.0000 iter: 4 13:10:48 -3.14 -2.60 -524.717100 2 1 -0.0000 iter: 5 13:11:43 -3.69 -2.97 -524.710204 2 1 -0.0000 iter: 6 13:12:39 -4.15 -3.10 -524.702508 2 1 -0.0000 iter: 7 13:13:34 -4.59 -3.20 -524.701835 2 1 -0.0000 iter: 8 13:14:29 -5.08 -3.31 -524.700832 2 1 -0.0000 iter: 9 13:15:25 -4.91 -3.25 -524.698769 2 1 -0.0000 iter: 10 13:16:20 -5.22 -3.46 -524.698255 2 1 -0.0000 iter: 11 13:17:15 -5.29 -3.50 -524.698938 2 1 -0.0000 iter: 12 13:18:11 -5.75 -3.42 -524.697522 2 1 -0.0000 iter: 13 13:19:06 -5.77 -3.56 -524.697653 2 1 -0.0000 iter: 14 13:20:01 -5.32 -3.60 -524.697175 2 1 -0.0000 iter: 15 13:20:57 -5.17 -3.76 -524.697444 2 1 -0.0000 iter: 16 13:21:52 -5.52 -3.75 -524.697108 2 1 -0.0000 iter: 17 13:22:47 -5.73 -3.59 -524.697052 2 1 -0.0000 iter: 18 13:23:43 -5.99 -3.94 -524.696992 2 1 -0.0000 iter: 19 13:24:38 -6.11 -3.97 -524.697108 2 1 -0.0000 iter: 20 13:25:33 -6.65 -3.99 -524.696913 2 1 -0.0000 iter: 21 13:26:29 -6.70 -4.01 -524.697106 2 1 -0.0000 Converged after 21 iterations. Dipole moment: (-59.172582, -49.799376, -0.292066) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000004) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000003) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.986447 Potential: -552.342379 External: +0.000000 XC: -384.653354 Entropy (-ST): -0.452544 Local: +23.538453 -------------------------- Free energy: -524.923378 Extrapolated: -524.697106 Dipole-layer corrected work functions: 5.695907, 6.582010 eV Spin contamination: 0.000004 electrons Fermi level: -6.13896 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21767 0.27613 -6.21767 0.27613 0 341 -6.14203 0.17179 -6.14203 0.17179 0 342 -6.11627 0.12949 -6.11627 0.12949 0 343 -6.09397 0.09637 -6.09397 0.09637 1 340 -6.21567 0.27421 -6.21567 0.27421 1 341 -6.14742 0.18074 -6.14742 0.18074 1 342 -6.12473 0.14311 -6.12473 0.14311 1 343 -6.08189 0.08068 -6.08189 0.08068 Gap: 0.017 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00039 0.02110 -0.33950 1 O -0.00037 0.00163 0.51734 2 O -0.47304 -0.01228 -0.68243 3 O 0.47289 -0.01217 -0.68291 4 O -0.00461 -0.07597 -0.05436 5 O -0.00015 0.04343 0.57006 6 O -0.01006 0.00288 -0.03028 7 O 0.01184 0.00502 -0.02487 8 O -0.00284 0.00179 0.03445 9 O 0.00305 0.00133 -0.29546 10 O -0.05719 0.00644 0.01100 11 O 0.07233 0.03066 -0.00241 12 O -0.00480 -0.01891 0.15106 13 O -0.06045 0.08505 -0.05497 14 O 0.00048 0.00011 -0.31320 15 O -0.00112 0.00113 0.51913 16 O -0.47267 0.01199 -0.68211 17 O 0.47254 0.01191 -0.68262 18 O -0.01657 -0.02438 -0.08020 19 O -0.00105 -0.01357 0.19476 20 O -0.00665 -0.01036 -0.03710 21 O 0.00829 -0.01281 -0.03266 22 O 0.00321 0.00610 0.31271 23 O 0.00883 -0.02751 -0.70784 24 O -0.07558 -0.03253 0.01483 25 O 0.05688 -0.06928 -0.00085 26 O 0.01759 0.04500 0.18124 27 O -0.07866 -0.05243 -0.04702 28 O -0.02882 -0.05782 -0.04013 29 O 0.00033 -0.02675 -0.34086 30 O -0.00016 -0.00074 0.51715 31 O -0.45682 0.00024 -0.69498 32 O 0.45685 0.00024 -0.69528 33 O -0.00537 0.08289 0.03595 34 O 0.00128 -0.06512 0.56962 35 O -0.00785 0.00123 -0.03046 36 O 0.00826 0.00168 -0.02744 37 O -0.00299 0.07994 -0.07389 38 O 0.00363 0.00654 -0.19966 39 O -0.06141 -0.00405 0.04715 40 O 0.13833 0.00100 0.04126 41 O -0.00288 0.05672 0.16463 42 O -0.00218 0.05472 0.00775 43 O 0.05190 0.05224 0.00719 44 O 0.00005 -0.01830 1.37563 45 O 0.00059 -0.00056 1.38927 46 O 0.00022 0.02133 1.37585 47 Ru 0.00002 0.01332 1.70073 48 Ru 0.00036 0.02562 -2.33412 49 Ru 0.00055 -0.02192 0.24501 50 Ru -0.00201 0.00285 -0.33755 51 Ru -0.01822 -0.03279 -0.01713 52 Ru -0.00655 0.04064 0.20198 53 Ru 0.00884 -0.06993 0.11166 54 Ru 0.04993 -0.03048 -0.14904 55 Ru -0.00014 0.00084 1.71397 56 Ru 0.00019 -0.02408 -2.33395 57 Ru 0.00245 -0.00793 0.34688 58 Ru -0.00204 0.00354 -0.33907 59 Ru -0.02042 0.00240 -0.10890 60 Ru 0.00626 -0.02873 0.16473 61 Ru 0.04378 -0.01555 0.38323 62 Ru 0.04209 -0.08006 -0.12188 63 Ru 0.00004 -0.01478 1.70166 64 Ru 0.00006 -0.00262 -2.34158 65 Ru 0.00044 0.01459 0.20146 66 Ru -0.00085 0.00118 -0.35724 67 Ru -0.00447 0.02263 0.02415 68 Ru -0.02754 -0.00096 0.07889 69 Ru 0.00874 0.00020 0.05516 70 O 0.00901 0.00423 0.01332 71 O 0.00113 0.01967 -0.04834 72 O -0.05291 0.04598 -0.05846 73 Ni -0.00290 -0.03143 -0.07126 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198418 -0.007899 20.168987 ( 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 0.000105 0.035186 23.345306 ( 0.0000, 0.0000, 0.0000) 9 O 3.196910 0.007242 22.722707 ( 0.0000, 0.0000, 0.0000) 10 O 1.243016 1.553352 21.410879 ( 0.0000, 0.0000, 0.0000) 11 O 5.153422 1.552877 21.410910 ( 0.0000, 0.0000, 0.0000) 12 O -0.005913 0.043986 25.855026 ( 0.0000, 0.0000, 0.0000) 13 O 4.413910 1.552756 24.667440 ( 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 3.198771 3.106324 20.160358 ( 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 -0.000217 3.105204 23.379708 ( 0.0000, 0.0000, 0.0000) 23 O 3.197758 3.106235 22.621290 ( 0.0000, 0.0000, 0.0000) 24 O 1.243304 4.655559 21.410199 ( 0.0000, 0.0000, 0.0000) 25 O 5.153578 4.656409 21.410299 ( 0.0000, 0.0000, 0.0000) 26 O -0.003461 3.104006 25.756118 ( 0.0000, 0.0000, 0.0000) 27 O 4.414689 4.658973 24.667154 ( 0.0000, 0.0000, 0.0000) 28 O 1.979717 4.658662 24.668238 ( 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 3.198495 6.219298 20.166717 ( 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 -0.000297 6.173720 23.347847 ( 0.0000, 0.0000, 0.0000) 38 O 3.196950 6.200692 22.718264 ( 0.0000, 0.0000, 0.0000) 39 O 1.262553 7.765723 21.412898 ( 0.0000, 0.0000, 0.0000) 40 O 5.133316 7.765815 21.414030 ( 0.0000, 0.0000, 0.0000) 41 O -0.003659 6.162365 25.857879 ( 0.0000, 0.0000, 0.0000) 42 O 4.428459 7.765724 24.601399 ( 0.0000, 0.0000, 0.0000) 43 O 1.963578 7.765451 24.602024 ( 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 0.000746 -0.010948 21.445240 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198352 1.516701 21.424223 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195985 -0.036780 24.880563 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002132 1.486708 24.718967 ( 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 0.000687 3.104717 21.425770 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198378 4.693413 21.423055 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196427 3.106200 24.489195 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001930 4.723737 24.719609 ( 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 0.000682 6.219922 21.445434 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198464 7.768024 21.456548 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196096 6.247200 24.883752 ( 0.0000, 0.0000, 0.0000) 70 O 3.197032 6.229651 26.578438 ( 0.0000, 0.0000, 0.0000) 71 O 3.196555 -0.026385 26.576106 ( 0.0000, 0.0000, 0.0000) 72 O 1.980069 1.553854 24.668915 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002179 7.767644 24.649663 ( 0.0000, 0.0000, 1.1000) 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 13:28:54 -2.41 +inf -528.582366 3 1 -0.0000 iter: 2 13:29:50 -1.57 -1.76 -593.005577 35 1 -0.0000 iter: 3 13:30:45 -1.83 -1.28 -526.144536 36 1 -0.0000 iter: 4 13:31:40 -2.44 -2.08 -524.975187 3 1 -0.0000 iter: 5 13:32:35 -2.61 -2.44 -524.789117 3 1 -0.0000 iter: 6 13:33:31 -3.65 -2.63 -524.730582 2 1 -0.0000 iter: 7 13:34:26 -3.97 -3.00 -524.716429 2 1 -0.0000 iter: 8 13:35:21 -4.30 -3.31 -524.714191 2 1 -0.0000 iter: 9 13:36:16 -4.73 -3.39 -524.713473 2 1 -0.0000 iter: 10 13:37:12 -5.08 -3.42 -524.721394 2 1 -0.0000 iter: 11 13:38:07 -5.20 -3.13 -524.712408 2 1 -0.0000 iter: 12 13:39:02 -5.37 -3.53 -524.712167 2 1 -0.0000 iter: 13 13:39:57 -5.52 -3.56 -524.711892 2 1 -0.0000 iter: 14 13:40:53 -5.58 -3.58 -524.711408 2 1 -0.0000 iter: 15 13:41:48 -5.55 -3.57 -524.712370 2 1 -0.0000 iter: 16 13:42:43 -5.58 -3.55 -524.711430 2 1 -0.0000 iter: 17 13:43:38 -5.58 -3.79 -524.711328 2 1 -0.0000 iter: 18 13:44:34 -5.71 -3.90 -524.710935 2 1 -0.0000 iter: 19 13:45:29 -6.53 -3.93 -524.711194 2 1 -0.0000 iter: 20 13:46:24 -6.55 -3.98 -524.710965 2 1 -0.0000 iter: 21 13:47:20 -6.42 -4.04 -524.710877 2 1 -0.0000 Converged after 21 iterations. Dipole moment: (-58.723222, -50.408924, -0.294185) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000007) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000004) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.596018 Potential: -552.093942 External: +0.000000 XC: -384.535082 Entropy (-ST): -0.453468 Local: +23.548863 -------------------------- Free energy: -524.937611 Extrapolated: -524.710877 Dipole-layer corrected work functions: 5.695541, 6.588072 eV Spin contamination: 0.000003 electrons Fermi level: -6.14181 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21953 0.27518 -6.21953 0.27518 0 341 -6.14438 0.17096 -6.14438 0.17096 0 342 -6.11795 0.12764 -6.11795 0.12764 0 343 -6.09835 0.09848 -6.09835 0.09848 1 340 -6.21627 0.27199 -6.21627 0.27199 1 341 -6.14983 0.18002 -6.14983 0.18002 1 342 -6.12814 0.14403 -6.12814 0.14403 1 343 -6.08675 0.08318 -6.08675 0.08318 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00018 0.02489 -0.33762 1 O -0.00013 -0.00122 0.51708 2 O -0.47213 -0.01321 -0.67811 3 O 0.47196 -0.01305 -0.67840 4 O -0.00020 -0.00120 -0.00876 5 O 0.00137 0.04055 0.58622 6 O -0.01181 -0.00023 -0.03739 7 O 0.01232 -0.00038 -0.03583 8 O 0.00028 0.01803 0.01382 9 O 0.00091 -0.00815 -0.01946 10 O -0.01264 -0.00028 0.00214 11 O 0.00953 0.00032 0.00379 12 O 0.00882 -0.01140 0.02469 13 O -0.01443 0.01863 0.00869 14 O 0.00018 -0.00169 -0.31280 15 O -0.00002 0.00084 0.52233 16 O -0.47176 0.01306 -0.67790 17 O 0.47151 0.01294 -0.67821 18 O -0.00365 -0.00291 -0.00212 19 O 0.00199 -0.01466 0.20787 20 O -0.01140 -0.00505 -0.03783 21 O 0.01198 -0.00467 -0.03591 22 O -0.00194 -0.00011 0.07288 23 O 0.00060 0.00326 -0.08303 24 O -0.01451 -0.00744 0.00155 25 O 0.01130 -0.00888 0.00156 26 O 0.01458 0.00265 0.01339 27 O -0.01491 -0.01765 0.01052 28 O -0.00955 -0.01401 0.00336 29 O 0.00025 -0.03000 -0.33861 30 O -0.00018 0.00180 0.51366 31 O -0.45571 0.00012 -0.69093 32 O 0.45560 0.00012 -0.69108 33 O -0.00090 -0.00309 0.00414 34 O 0.00133 -0.06860 0.58632 35 O -0.00231 -0.00157 -0.04582 36 O 0.00258 -0.00170 -0.04453 37 O 0.00295 -0.00520 -0.00031 38 O -0.00225 -0.00458 -0.01258 39 O 0.00555 0.00126 -0.00888 40 O 0.00504 -0.00305 -0.01221 41 O 0.00598 0.00402 0.02470 42 O 0.00075 -0.00094 0.00981 43 O -0.00095 0.00246 0.01233 44 O 0.00020 -0.02013 1.36307 45 O 0.00020 0.00027 1.37277 46 O 0.00018 0.02235 1.36353 47 Ru 0.00005 0.01520 1.71507 48 Ru 0.00008 0.02998 -2.34652 49 Ru 0.00095 -0.02192 0.17813 50 Ru -0.00176 0.00019 -0.33905 51 Ru -0.00387 0.00403 -0.01037 52 Ru 0.00050 -0.00615 0.02105 53 Ru 0.00814 -0.01543 -0.01796 54 Ru 0.00748 -0.01746 -0.02845 55 Ru 0.00002 0.00024 1.73080 56 Ru 0.00015 -0.02946 -2.34666 57 Ru 0.00246 -0.00515 0.26005 58 Ru -0.00176 0.00812 -0.33917 59 Ru 0.00090 -0.00164 0.00672 60 Ru -0.00148 0.00621 0.02000 61 Ru 0.01098 -0.00084 0.05105 62 Ru 0.00861 0.01631 -0.03416 63 Ru 0.00005 -0.01605 1.71518 64 Ru -0.00010 -0.00141 -2.35258 65 Ru 0.00090 0.01299 0.17503 66 Ru -0.00095 0.00138 -0.35406 67 Ru -0.00509 -0.01362 -0.01187 68 Ru -0.00079 -0.00017 0.00583 69 Ru 0.00508 0.00722 -0.02257 70 O 0.00018 0.00575 0.00370 71 O 0.00345 -0.03515 -0.00517 72 O -0.00499 0.00929 0.00216 73 Ni 0.00757 -0.00931 -0.00940 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198341 -0.008224 20.168485 ( 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 0.000111 0.035472 23.345825 ( 0.0000, 0.0000, 0.0000) 9 O 3.196966 0.007145 22.721552 ( 0.0000, 0.0000, 0.0000) 10 O 1.242764 1.553359 21.410933 ( 0.0000, 0.0000, 0.0000) 11 O 5.153645 1.552954 21.410886 ( 0.0000, 0.0000, 0.0000) 12 O -0.005996 0.043995 25.855815 ( 0.0000, 0.0000, 0.0000) 13 O 4.413618 1.553131 24.667141 ( 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 3.198551 3.106252 20.159770 ( 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 -0.000179 3.105327 23.381590 ( 0.0000, 0.0000, 0.0000) 23 O 3.197779 3.106230 22.618933 ( 0.0000, 0.0000, 0.0000) 24 O 1.243008 4.655432 21.410281 ( 0.0000, 0.0000, 0.0000) 25 O 5.153772 4.656142 21.410263 ( 0.0000, 0.0000, 0.0000) 26 O -0.003446 3.104226 25.757111 ( 0.0000, 0.0000, 0.0000) 27 O 4.414355 4.658795 24.666872 ( 0.0000, 0.0000, 0.0000) 28 O 1.979558 4.658522 24.667985 ( 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 3.198445 6.219562 20.166534 ( 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 -0.000317 6.173873 23.348041 ( 0.0000, 0.0000, 0.0000) 38 O 3.196986 6.200702 22.717346 ( 0.0000, 0.0000, 0.0000) 39 O 1.262470 7.765744 21.413048 ( 0.0000, 0.0000, 0.0000) 40 O 5.133598 7.765821 21.414145 ( 0.0000, 0.0000, 0.0000) 41 O -0.003663 6.162510 25.858523 ( 0.0000, 0.0000, 0.0000) 42 O 4.428485 7.765881 24.601464 ( 0.0000, 0.0000, 0.0000) 43 O 1.963563 7.765623 24.602138 ( 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 0.000710 -0.010826 21.445411 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198337 1.516396 21.423519 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196053 -0.036877 24.880385 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002067 1.486646 24.719294 ( 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 0.000712 3.104655 21.426332 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198312 4.693650 21.422387 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196457 3.106242 24.488353 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001866 4.724026 24.719781 ( 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 0.000595 6.219666 21.445496 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198477 7.768019 21.456246 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196132 6.247328 24.883595 ( 0.0000, 0.0000, 0.0000) 70 O 3.197105 6.229859 26.578500 ( 0.0000, 0.0000, 0.0000) 71 O 3.196581 -0.026541 26.576108 ( 0.0000, 0.0000, 0.0000) 72 O 1.979916 1.554006 24.668598 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002073 7.767568 24.649969 ( 0.0000, 0.0000, 1.1000) 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 13:49:45 -3.54 +inf -525.764272 3 1 -0.0000 iter: 2 13:50:40 -2.35 -2.09 -542.692566 3 1 -0.0000 iter: 3 13:51:36 -2.47 -1.47 -524.749910 3 1 -0.0000 iter: 4 13:52:31 -3.43 -2.93 -524.724221 3 1 -0.0000 iter: 5 13:53:26 -4.02 -3.22 -524.716408 2 1 -0.0000 iter: 6 13:54:21 -4.46 -3.45 -524.712921 2 1 -0.0000 iter: 7 13:55:16 -4.75 -3.60 -524.714652 2 1 -0.0000 iter: 8 13:56:12 -5.46 -3.58 -524.712413 2 1 -0.0000 iter: 9 13:57:07 -5.60 -3.62 -524.712239 2 1 -0.0000 iter: 10 13:58:02 -5.79 -4.00 -524.712076 2 1 -0.0000 iter: 11 13:58:57 -6.26 -4.06 -524.712052 2 1 -0.0000 Converged after 11 iterations. Dipole moment: (-58.722898, -50.384320, -0.294522) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000015) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 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, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000006) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.993551 Potential: -552.463071 External: +0.000000 XC: -384.569666 Entropy (-ST): -0.452467 Local: +23.553367 -------------------------- Free energy: -524.938285 Extrapolated: -524.712052 Dipole-layer corrected work functions: 5.700212, 6.593767 eV Spin contamination: 0.000005 electrons Fermi level: -6.14699 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22553 0.27596 -6.22553 0.27596 0 341 -6.14847 0.16913 -6.14847 0.16914 0 342 -6.12217 0.12613 -6.12217 0.12613 0 343 -6.10124 0.09532 -6.10124 0.09532 1 340 -6.22276 0.27329 -6.22276 0.27329 1 341 -6.15593 0.18152 -6.15593 0.18152 1 342 -6.13381 0.14483 -6.13381 0.14483 1 343 -6.09224 0.08357 -6.09225 0.08357 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00019 0.02430 -0.33953 1 O -0.00008 -0.00039 0.52035 2 O -0.46845 -0.01273 -0.69160 3 O 0.46833 -0.01260 -0.69186 4 O -0.00382 -0.03004 -0.03355 5 O 0.00137 0.04263 0.59176 6 O -0.01017 0.00062 -0.03263 7 O 0.01098 0.00117 -0.03054 8 O -0.00143 0.01993 0.03795 9 O 0.00262 -0.01537 -0.12335 10 O -0.02642 0.00360 0.00665 11 O 0.02913 0.01069 0.00213 12 O 0.00453 -0.00074 0.06057 13 O -0.02294 0.03710 -0.01358 14 O 0.00020 -0.00207 -0.31393 15 O -0.00013 0.00082 0.52256 16 O -0.46819 0.01253 -0.69143 17 O 0.46800 0.01245 -0.69171 18 O -0.01136 -0.00752 -0.03255 19 O 0.00188 -0.01520 0.21912 20 O -0.00929 -0.00634 -0.03453 21 O 0.01008 -0.00677 -0.03246 22 O -0.00026 0.00926 0.15781 23 O 0.00245 -0.00351 -0.25697 24 O -0.03329 -0.01433 0.00720 25 O 0.02629 -0.02802 0.00075 26 O 0.01122 0.02221 0.07534 27 O -0.03186 -0.02141 -0.01061 28 O -0.02596 -0.01762 -0.01365 29 O 0.00026 -0.02953 -0.34045 30 O -0.00016 0.00105 0.52023 31 O -0.45281 0.00015 -0.70330 32 O 0.45272 0.00016 -0.70344 33 O -0.00322 0.02603 0.00555 34 O 0.00162 -0.07186 0.58969 35 O -0.00327 -0.00101 -0.03972 36 O 0.00373 -0.00100 -0.03799 37 O -0.00089 0.02520 -0.00338 38 O 0.00065 0.00560 -0.10069 39 O -0.00693 0.00087 0.00955 40 O 0.03679 -0.00107 0.00690 41 O 0.00221 0.01781 0.05340 42 O -0.01431 0.01875 0.00879 43 O 0.02444 0.02018 0.00782 44 O 0.00021 -0.02051 1.36847 45 O 0.00028 0.00044 1.37807 46 O 0.00024 0.02258 1.36875 47 Ru 0.00005 0.01459 1.67376 48 Ru 0.00002 0.02995 -2.34259 49 Ru 0.00004 -0.02834 0.20107 50 Ru -0.00158 0.00221 -0.31821 51 Ru -0.00359 -0.01619 -0.01547 52 Ru -0.00367 0.02742 0.06897 53 Ru 0.00431 -0.02100 0.04968 54 Ru 0.01759 -0.01579 -0.03490 55 Ru 0.00007 0.00030 1.68893 56 Ru 0.00012 -0.02968 -2.34239 57 Ru 0.00005 -0.00673 0.28959 58 Ru -0.00160 0.00551 -0.31981 59 Ru -0.00800 0.00166 -0.04974 60 Ru 0.00088 -0.02541 0.06023 61 Ru 0.01560 -0.00281 0.12659 62 Ru 0.01658 -0.02391 -0.02285 63 Ru 0.00003 -0.01552 1.67401 64 Ru -0.00016 -0.00120 -2.34868 65 Ru 0.00052 0.02022 0.18469 66 Ru -0.00078 0.00175 -0.33726 67 Ru 0.00103 0.01747 -0.00229 68 Ru -0.01135 -0.00134 0.02361 69 Ru 0.00674 -0.00259 0.03170 70 O 0.00428 0.00130 -0.00060 71 O 0.00426 -0.01923 -0.02097 72 O -0.03125 0.01257 -0.02121 73 Ni 0.00247 -0.00580 -0.01769 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198287 -0.008561 20.167986 ( 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 0.000040 0.035953 23.346418 ( 0.0000, 0.0000, 0.0000) 9 O 3.197031 0.006965 22.719902 ( 0.0000, 0.0000, 0.0000) 10 O 1.242342 1.553503 21.411028 ( 0.0000, 0.0000, 0.0000) 11 O 5.154075 1.553189 21.410918 ( 0.0000, 0.0000, 0.0000) 12 O -0.005896 0.044479 25.856586 ( 0.0000, 0.0000, 0.0000) 13 O 4.413243 1.553598 24.666905 ( 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 3.198404 3.106163 20.159327 ( 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 -0.000185 3.105472 23.383705 ( 0.0000, 0.0000, 0.0000) 23 O 3.197831 3.106226 22.616253 ( 0.0000, 0.0000, 0.0000) 24 O 1.242506 4.655177 21.410394 ( 0.0000, 0.0000, 0.0000) 25 O 5.154184 4.655695 21.410267 ( 0.0000, 0.0000, 0.0000) 26 O -0.003313 3.104507 25.758175 ( 0.0000, 0.0000, 0.0000) 27 O 4.413907 4.658468 24.666716 ( 0.0000, 0.0000, 0.0000) 28 O 1.979071 4.658324 24.667723 ( 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 3.198392 6.219805 20.166573 ( 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 -0.000375 6.174051 23.348102 ( 0.0000, 0.0000, 0.0000) 38 O 3.197015 6.200703 22.716041 ( 0.0000, 0.0000, 0.0000) 39 O 1.262414 7.765782 21.413146 ( 0.0000, 0.0000, 0.0000) 40 O 5.134091 7.765817 21.414200 ( 0.0000, 0.0000, 0.0000) 41 O -0.003653 6.162191 25.859132 ( 0.0000, 0.0000, 0.0000) 42 O 4.428342 7.766123 24.601629 ( 0.0000, 0.0000, 0.0000) 43 O 1.963734 7.765869 24.602267 ( 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 0.000630 -0.010951 21.445216 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198294 1.516544 21.424226 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196044 -0.037122 24.880704 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001880 1.486196 24.719028 ( 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 0.000607 3.104665 21.425805 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198311 4.693473 21.423002 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196616 3.106106 24.489550 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001695 4.724025 24.719641 ( 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 0.000591 6.219807 21.445415 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198354 7.767996 21.456586 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196154 6.247210 24.883765 ( 0.0000, 0.0000, 0.0000) 70 O 3.197110 6.229599 26.578363 ( 0.0000, 0.0000, 0.0000) 71 O 3.196578 -0.026615 26.575806 ( 0.0000, 0.0000, 0.0000) 72 O 1.979436 1.554068 24.668159 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.002031 7.767478 24.649879 ( 0.0000, 0.0000, 1.1000) 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 14:01:23 -3.27 +inf -526.985433 3 1 -0.0000 iter: 2 14:02:18 -1.83 -1.88 -564.806895 4 1 -0.0000 iter: 3 14:03:13 -2.15 -1.35 -525.451465 4 1 -0.0000 iter: 4 14:04:08 -2.72 -2.21 -524.839770 3 1 -0.0000 iter: 5 14:05:03 -2.95 -2.60 -524.734114 3 1 -0.0000 iter: 6 14:05:59 -4.06 -2.90 -524.722541 2 1 -0.0000 iter: 7 14:06:54 -4.25 -3.21 -524.714047 2 1 -0.0000 iter: 8 14:07:49 -4.86 -3.61 -524.713516 2 1 -0.0000 iter: 9 14:08:44 -5.20 -3.85 -524.712886 2 1 -0.0000 iter: 10 14:09:39 -5.69 -3.89 -524.713062 2 1 -0.0000 iter: 11 14:10:35 -6.18 -3.90 -524.712809 2 1 -0.0000 iter: 12 14:11:30 -6.56 -4.02 -524.712955 2 1 -0.0000 Converged after 12 iterations. Dipole moment: (-58.736264, -50.375702, -0.294867) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000038) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000005) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000001) 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, -0.000003) 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, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 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, -0.000001) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000018) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.106111 Potential: -552.589508 External: +0.000000 XC: -384.549741 Entropy (-ST): -0.452209 Local: +23.546287 -------------------------- Free energy: -524.939059 Extrapolated: -524.712955 Dipole-layer corrected work functions: 5.699939, 6.594542 eV Spin contamination: 0.000012 electrons Fermi level: -6.14724 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22583 0.27601 -6.22583 0.27602 0 341 -6.14801 0.16795 -6.14802 0.16796 0 342 -6.12227 0.12589 -6.12227 0.12589 0 343 -6.10133 0.09511 -6.10133 0.09511 1 340 -6.22321 0.27349 -6.22322 0.27349 1 341 -6.15621 0.18158 -6.15621 0.18158 1 342 -6.13431 0.14523 -6.13431 0.14524 1 343 -6.09263 0.08373 -6.09263 0.08374 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00012 0.02648 -0.36926 1 O -0.00016 -0.00166 0.51013 2 O -0.47654 -0.01284 -0.68313 3 O 0.47641 -0.01273 -0.68337 4 O -0.00075 -0.02674 -0.03481 5 O 0.00127 0.04121 0.59665 6 O -0.01136 -0.00019 -0.03855 7 O 0.01184 -0.00006 -0.03716 8 O -0.00352 0.01257 0.04793 9 O 0.00315 -0.00696 -0.09064 10 O -0.01386 0.00608 -0.00271 11 O 0.01711 0.01053 -0.00447 12 O 0.00892 0.00235 0.01833 13 O -0.01926 0.02587 -0.00946 14 O 0.00006 -0.00259 -0.34543 15 O 0.00001 0.00083 0.51455 16 O -0.47628 0.01269 -0.68294 17 O 0.47608 0.01261 -0.68321 18 O -0.00566 -0.00347 -0.02095 19 O 0.00234 -0.01512 0.23285 20 O -0.01084 -0.00499 -0.03862 21 O 0.01142 -0.00494 -0.03700 22 O -0.00329 0.01283 0.10046 23 O 0.00101 -0.00594 -0.16820 24 O -0.02091 -0.01453 -0.00225 25 O 0.01464 -0.02652 -0.00547 26 O 0.01025 0.02463 0.04639 27 O -0.02482 -0.01153 -0.00589 28 O -0.02113 -0.00237 -0.01061 29 O 0.00015 -0.03133 -0.36995 30 O -0.00021 0.00223 0.50917 31 O -0.46015 0.00013 -0.69519 32 O 0.46008 0.00013 -0.69534 33 O -0.00106 0.01996 -0.00700 34 O 0.00127 -0.07096 0.58981 35 O -0.00184 -0.00171 -0.04647 36 O 0.00224 -0.00180 -0.04552 37 O -0.00111 0.03165 0.00788 38 O -0.00003 -0.00542 -0.07311 39 O -0.00714 -0.00218 -0.00617 40 O 0.03423 -0.00230 -0.00821 41 O 0.00336 0.01111 0.01270 42 O 0.00108 0.01351 -0.01070 43 O 0.01304 0.01678 -0.01208 44 O 0.00019 -0.02064 1.39650 45 O 0.00020 0.00063 1.40535 46 O 0.00020 0.02261 1.39688 47 Ru 0.00006 0.01521 1.65964 48 Ru 0.00005 0.03094 -2.34571 49 Ru 0.00068 -0.02716 0.19597 50 Ru -0.00136 -0.00194 -0.33449 51 Ru -0.00062 -0.00280 -0.01134 52 Ru -0.00267 0.00471 0.00529 53 Ru 0.00088 0.00131 0.02367 54 Ru 0.00717 0.00139 -0.00986 55 Ru 0.00007 0.00015 1.67541 56 Ru 0.00014 -0.03077 -2.34547 57 Ru 0.00061 -0.00613 0.28082 58 Ru -0.00150 0.01092 -0.33518 59 Ru -0.00224 -0.00019 -0.00961 60 Ru -0.00096 -0.00755 0.00494 61 Ru -0.00195 -0.00010 0.02782 62 Ru 0.00714 -0.01099 -0.00794 63 Ru 0.00004 -0.01598 1.65976 64 Ru -0.00010 -0.00109 -2.35147 65 Ru 0.00090 0.01822 0.18590 66 Ru -0.00094 0.00127 -0.35261 67 Ru -0.00065 0.00246 -0.00683 68 Ru -0.00328 -0.00130 -0.01093 69 Ru 0.00033 -0.00977 0.01470 70 O 0.00035 -0.00814 -0.00924 71 O 0.00361 -0.01999 -0.02122 72 O -0.02266 -0.00019 -0.01747 73 Ni 0.00264 -0.00323 -0.01345 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198120 -0.009574 20.166553 ( 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 0.000053 0.037030 23.348661 ( 0.0000, 0.0000, 0.0000) 9 O 3.197113 0.006804 22.716529 ( 0.0000, 0.0000, 0.0000) 10 O 1.241454 1.553691 21.411028 ( 0.0000, 0.0000, 0.0000) 11 O 5.154830 1.553541 21.411021 ( 0.0000, 0.0000, 0.0000) 12 O -0.005175 0.044357 25.857893 ( 0.0000, 0.0000, 0.0000) 13 O 4.412311 1.554889 24.667033 ( 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 3.198077 3.106011 20.158498 ( 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 -0.000152 3.105871 23.388723 ( 0.0000, 0.0000, 0.0000) 23 O 3.197845 3.106073 22.608556 ( 0.0000, 0.0000, 0.0000) 24 O 1.241320 4.654517 21.410410 ( 0.0000, 0.0000, 0.0000) 25 O 5.154928 4.654573 21.410296 ( 0.0000, 0.0000, 0.0000) 26 O -0.002746 3.105379 25.759928 ( 0.0000, 0.0000, 0.0000) 27 O 4.412923 4.657709 24.666856 ( 0.0000, 0.0000, 0.0000) 28 O 1.978182 4.657963 24.667716 ( 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 3.198211 6.220370 20.166308 ( 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 -0.000203 6.174854 23.348747 ( 0.0000, 0.0000, 0.0000) 38 O 3.196927 6.200082 22.713353 ( 0.0000, 0.0000, 0.0000) 39 O 1.262349 7.765699 21.412813 ( 0.0000, 0.0000, 0.0000) 40 O 5.135137 7.765654 21.413775 ( 0.0000, 0.0000, 0.0000) 41 O -0.003217 6.162487 25.860255 ( 0.0000, 0.0000, 0.0000) 42 O 4.428830 7.766551 24.601038 ( 0.0000, 0.0000, 0.0000) 43 O 1.964044 7.766431 24.601791 ( 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 0.000416 -0.011213 21.445024 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198067 1.515890 21.423700 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196250 -0.037327 24.881261 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001339 1.485470 24.719206 ( 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 0.000446 3.104549 21.425887 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198135 4.693916 21.422392 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196883 3.106017 24.489326 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001135 4.724288 24.719836 ( 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 0.000383 6.219903 21.445375 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198074 7.767885 21.456714 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196406 6.246821 24.884013 ( 0.0000, 0.0000, 0.0000) 70 O 3.197272 6.230079 26.577896 ( 0.0000, 0.0000, 0.0000) 71 O 3.196950 -0.029266 26.575034 ( 0.0000, 0.0000, 0.0000) 72 O 1.978677 1.554215 24.668053 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001638 7.767191 24.649782 ( 0.0000, 0.0000, 1.1000) 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 14:13:55 -2.99 +inf -528.541407 3 1 -0.0001 iter: 2 14:14:51 -1.58 -1.76 -593.147918 35 1 -0.0000 iter: 3 14:15:46 -1.92 -1.28 -526.414366 37 1 -0.0000 iter: 4 14:16:41 -2.48 -2.05 -525.063395 3 1 -0.0000 iter: 5 14:17:36 -2.58 -2.38 -524.865889 3 1 -0.0000 iter: 6 14:18:31 -3.70 -2.48 -524.728684 2 1 -0.0000 iter: 7 14:19:26 -4.18 -3.09 -524.716696 2 1 -0.0001 iter: 8 14:20:22 -4.47 -3.41 -524.713697 2 1 -0.0001 iter: 9 14:21:17 -5.00 -3.59 -524.713175 2 1 -0.0001 iter: 10 14:22:12 -5.37 -3.65 -524.716667 2 1 -0.0001 iter: 11 14:23:07 -5.63 -3.34 -524.712550 2 1 -0.0001 iter: 12 14:24:02 -5.96 -3.77 -524.712487 2 1 -0.0000 iter: 13 14:24:58 -6.24 -3.81 -524.712377 2 1 -0.0000 iter: 14 14:25:53 -6.25 -3.83 -524.712105 2 1 -0.0000 iter: 15 14:26:48 -6.20 -3.68 -524.712355 2 1 -0.0000 iter: 16 14:27:43 -6.26 -3.88 -524.712140 2 1 -0.0000 iter: 17 14:28:38 -6.20 -3.99 -524.712050 2 1 -0.0000 iter: 18 14:29:34 -6.15 -4.12 -524.711722 2 1 +0.0000 Converged after 18 iterations. Dipole moment: (-58.883928, -50.086688, -0.293859) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000005) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000004) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000011) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.927362 Potential: -552.430422 External: +0.000000 XC: -384.526686 Entropy (-ST): -0.453276 Local: +23.544662 -------------------------- Free energy: -524.938360 Extrapolated: -524.711722 Dipole-layer corrected work functions: 5.697464, 6.589006 eV Spin contamination: 0.000020 electrons Fermi level: -6.14324 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22042 0.27467 -6.22042 0.27466 0 341 -6.14404 0.16801 -6.14404 0.16801 0 342 -6.11914 0.12727 -6.11914 0.12727 0 343 -6.10008 0.09889 -6.10008 0.09889 1 340 -6.21701 0.27129 -6.21700 0.27129 1 341 -6.15122 0.17994 -6.15122 0.17994 1 342 -6.13026 0.14516 -6.13026 0.14516 1 343 -6.08883 0.08399 -6.08883 0.08399 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.02720 -0.33995 1 O -0.00013 -0.00138 0.51445 2 O -0.47320 -0.01341 -0.68003 3 O 0.47312 -0.01337 -0.68018 4 O 0.00114 0.00294 0.01328 5 O 0.00052 0.03911 0.58448 6 O -0.00880 0.00019 -0.03908 7 O 0.00922 0.00033 -0.03856 8 O -0.00519 -0.01896 -0.04680 9 O 0.00376 -0.00328 0.00856 10 O 0.00684 -0.00410 0.00087 11 O -0.01207 -0.00575 -0.00147 12 O 0.00379 -0.02361 0.01811 13 O 0.02170 -0.02652 0.00202 14 O 0.00004 -0.00369 -0.31535 15 O 0.00003 0.00084 0.51592 16 O -0.47293 0.01331 -0.67985 17 O 0.47283 0.01329 -0.68002 18 O -0.00215 -0.00181 -0.01358 19 O 0.00142 -0.01681 0.20901 20 O -0.00869 -0.00474 -0.03861 21 O 0.00912 -0.00482 -0.03792 22 O -0.00271 -0.00231 -0.05616 23 O -0.00195 -0.00935 0.12345 24 O 0.00907 0.00622 0.00008 25 O -0.01311 0.00833 -0.00028 26 O 0.00081 -0.00517 0.01082 27 O 0.02084 0.01916 -0.00323 28 O 0.02872 0.00864 -0.00611 29 O 0.00006 -0.03181 -0.34059 30 O -0.00021 0.00174 0.51219 31 O -0.45689 0.00010 -0.69296 32 O 0.45687 0.00009 -0.69302 33 O 0.00100 -0.00210 0.00016 34 O 0.00054 -0.07221 0.58152 35 O 0.00160 -0.00281 -0.05021 36 O -0.00116 -0.00288 -0.05003 37 O -0.00330 0.00928 -0.02901 38 O 0.00161 -0.00140 0.00586 39 O -0.00810 0.00134 0.00575 40 O -0.00979 0.00154 0.01018 41 O -0.00097 0.02254 0.00177 42 O -0.00721 -0.00626 -0.00331 43 O 0.02363 -0.00488 -0.00668 44 O 0.00014 -0.02073 1.36826 45 O 0.00005 0.00113 1.37707 46 O 0.00015 0.02241 1.36882 47 Ru 0.00006 0.01575 1.69979 48 Ru 0.00005 0.03084 -2.35718 49 Ru 0.00094 -0.02919 0.17867 50 Ru -0.00106 -0.00031 -0.33196 51 Ru 0.00549 0.00807 0.01987 52 Ru 0.00133 0.00419 -0.03837 53 Ru -0.00245 0.01170 -0.06264 54 Ru -0.02194 0.07372 0.01432 55 Ru 0.00007 -0.00010 1.71627 56 Ru 0.00011 -0.03131 -2.35679 57 Ru 0.00033 -0.00682 0.27079 58 Ru -0.00111 0.01086 -0.33219 59 Ru -0.00078 -0.00478 0.03611 60 Ru -0.00137 -0.01981 -0.02968 61 Ru -0.03676 0.00428 -0.09586 62 Ru -0.02289 -0.04517 -0.00009 63 Ru 0.00005 -0.01629 1.69949 64 Ru -0.00012 -0.00039 -2.36313 65 Ru 0.00116 0.01988 0.17850 66 Ru -0.00082 0.00073 -0.34846 67 Ru 0.00511 -0.00765 0.00274 68 Ru 0.01271 -0.00228 -0.03968 69 Ru -0.00575 0.00522 -0.04995 70 O 0.00140 0.00400 0.03285 71 O 0.00435 -0.01257 0.05282 72 O 0.02732 -0.01773 -0.00423 73 Ni 0.00046 0.00264 0.01325 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198146 -0.009553 20.166924 ( 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 0.000095 0.036641 23.347897 ( 0.0000, 0.0000, 0.0000) 9 O 3.197087 0.006850 22.717294 ( 0.0000, 0.0000, 0.0000) 10 O 1.241700 1.553556 21.411038 ( 0.0000, 0.0000, 0.0000) 11 O 5.154501 1.553353 21.411048 ( 0.0000, 0.0000, 0.0000) 12 O -0.005216 0.044160 25.857955 ( 0.0000, 0.0000, 0.0000) 13 O 4.412715 1.554338 24.666999 ( 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 3.198097 3.106025 20.158564 ( 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 -0.000125 3.105744 23.387252 ( 0.0000, 0.0000, 0.0000) 23 O 3.197795 3.106008 22.610802 ( 0.0000, 0.0000, 0.0000) 24 O 1.241626 4.654702 21.410401 ( 0.0000, 0.0000, 0.0000) 25 O 5.154618 4.654892 21.410348 ( 0.0000, 0.0000, 0.0000) 26 O -0.002808 3.105149 25.759853 ( 0.0000, 0.0000, 0.0000) 27 O 4.413336 4.658072 24.666710 ( 0.0000, 0.0000, 0.0000) 28 O 1.978703 4.658145 24.667646 ( 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 3.198240 6.220424 20.166299 ( 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 -0.000162 6.174762 23.348463 ( 0.0000, 0.0000, 0.0000) 38 O 3.196912 6.200078 22.713963 ( 0.0000, 0.0000, 0.0000) 39 O 1.262269 7.765715 21.412979 ( 0.0000, 0.0000, 0.0000) 40 O 5.134796 7.765674 21.414006 ( 0.0000, 0.0000, 0.0000) 41 O -0.003213 6.162572 25.860284 ( 0.0000, 0.0000, 0.0000) 42 O 4.428692 7.766379 24.601022 ( 0.0000, 0.0000, 0.0000) 43 O 1.964296 7.766260 24.601745 ( 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 0.000486 -0.011191 21.445370 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198054 1.516105 21.423388 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196288 -0.037259 24.880811 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001528 1.486262 24.719410 ( 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 0.000449 3.104492 21.426281 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198098 4.693618 21.422142 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196614 3.106122 24.488840 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001312 4.723797 24.719915 ( 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 0.000446 6.219898 21.445581 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198150 7.767848 21.456438 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196417 6.247025 24.883669 ( 0.0000, 0.0000, 0.0000) 70 O 3.197325 6.230465 26.578244 ( 0.0000, 0.0000, 0.0000) 71 O 3.197025 -0.029554 26.575605 ( 0.0000, 0.0000, 0.0000) 72 O 1.979147 1.554003 24.668122 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001629 7.767249 24.649987 ( 0.0000, 0.0000, 1.1000) 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 14:31:59 -3.20 +inf -527.266070 3 1 +0.0000 iter: 2 14:32:55 -2.04 -1.93 -557.159895 4 1 +0.0000 iter: 3 14:33:50 -2.25 -1.39 -524.781743 4 1 +0.0000 iter: 4 14:34:45 -3.23 -2.77 -524.728139 2 1 +0.0000 iter: 5 14:35:40 -3.74 -3.08 -524.722268 2 1 +0.0000 iter: 6 14:36:35 -4.21 -3.26 -524.717392 2 1 +0.0000 iter: 7 14:37:31 -4.72 -3.23 -524.715026 2 1 +0.0000 iter: 8 14:38:26 -5.01 -3.45 -524.714076 2 1 +0.0000 iter: 9 14:39:21 -5.02 -3.47 -524.712987 2 1 +0.0000 iter: 10 14:40:16 -5.64 -3.87 -524.712782 2 1 +0.0000 iter: 11 14:41:12 -5.66 -3.89 -524.713175 2 1 +0.0000 iter: 12 14:42:07 -6.46 -3.86 -524.712804 2 1 -0.0000 iter: 13 14:43:02 -6.55 -4.06 -524.712838 2 1 -0.0000 Converged after 13 iterations. Dipole moment: (-58.874496, -50.030909, -0.295580) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000011) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000008) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.065392 Potential: -552.562796 External: +0.000000 XC: -384.539885 Entropy (-ST): -0.452374 Local: +23.550639 -------------------------- Free energy: -524.939025 Extrapolated: -524.712838 Dipole-layer corrected work functions: 5.699696, 6.596460 eV Spin contamination: 0.000007 electrons Fermi level: -6.14808 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22624 0.27560 -6.22624 0.27560 0 341 -6.14829 0.16702 -6.14829 0.16703 0 342 -6.12314 0.12595 -6.12314 0.12595 0 343 -6.10299 0.09623 -6.10299 0.09623 1 340 -6.22346 0.27290 -6.22346 0.27290 1 341 -6.15683 0.18121 -6.15683 0.18121 1 342 -6.13533 0.14553 -6.13533 0.14553 1 343 -6.09384 0.08420 -6.09384 0.08421 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.02536 -0.33577 1 O -0.00005 -0.00111 0.52046 2 O -0.46697 -0.01304 -0.69007 3 O 0.46688 -0.01299 -0.69020 4 O -0.00041 0.00209 0.03369 5 O 0.00075 0.04079 0.58438 6 O -0.00876 0.00051 -0.03327 7 O 0.00907 0.00058 -0.03209 8 O -0.00062 -0.04227 -0.07007 9 O 0.00042 -0.00484 0.04791 10 O 0.01075 -0.00501 -0.00126 11 O -0.01868 -0.00422 -0.00284 12 O 0.00651 -0.02224 0.00399 13 O 0.03873 -0.04410 0.00365 14 O 0.00028 -0.00287 -0.31001 15 O 0.00003 0.00093 0.52219 16 O -0.46673 0.01293 -0.68984 17 O 0.46660 0.01289 -0.68999 18 O -0.00118 -0.00163 0.02192 19 O 0.00131 -0.01649 0.21106 20 O -0.00879 -0.00558 -0.03395 21 O 0.00910 -0.00554 -0.03273 22 O 0.00096 -0.00949 -0.09959 23 O -0.00205 -0.00596 0.18723 24 O 0.01696 0.00958 -0.00223 25 O -0.01965 0.01206 -0.00193 26 O 0.00247 -0.02024 -0.01442 27 O 0.03959 0.02338 -0.00191 28 O 0.04620 0.00195 -0.00666 29 O 0.00018 -0.03049 -0.33661 30 O -0.00014 0.00154 0.51733 31 O -0.45132 0.00010 -0.70200 32 O 0.45125 0.00009 -0.70202 33 O -0.00052 0.00379 0.00916 34 O 0.00091 -0.07267 0.58634 35 O 0.00045 -0.00228 -0.04353 36 O -0.00011 -0.00236 -0.04241 37 O 0.00056 0.00699 -0.03437 38 O -0.00061 0.00341 0.03226 39 O -0.01138 0.00110 0.00731 40 O -0.02242 0.00118 0.01154 41 O 0.00196 0.01158 -0.00324 42 O -0.00746 -0.01412 0.01344 43 O 0.01801 -0.01354 0.00975 44 O 0.00013 -0.02071 1.37177 45 O 0.00004 0.00085 1.38022 46 O 0.00015 0.02264 1.37235 47 Ru 0.00002 0.01515 1.67735 48 Ru 0.00005 0.03147 -2.34561 49 Ru 0.00024 -0.03067 0.18924 50 Ru -0.00093 0.00098 -0.31629 51 Ru 0.00252 0.00231 0.00460 52 Ru 0.00046 0.00231 -0.01361 53 Ru -0.00227 0.00306 0.00512 54 Ru -0.00897 0.00965 0.03581 55 Ru 0.00003 -0.00000 1.69317 56 Ru 0.00011 -0.03166 -2.34505 57 Ru 0.00004 -0.00670 0.27887 58 Ru -0.00099 0.00891 -0.31683 59 Ru -0.00143 -0.00237 0.00952 60 Ru -0.00074 -0.01317 -0.01009 61 Ru -0.01649 0.00248 -0.03048 62 Ru -0.01051 -0.00288 0.03046 63 Ru 0.00001 -0.01577 1.67728 64 Ru -0.00013 -0.00073 -2.35127 65 Ru 0.00052 0.02144 0.18627 66 Ru -0.00052 0.00154 -0.33432 67 Ru 0.00291 -0.00347 -0.00411 68 Ru 0.00581 -0.00088 -0.02535 69 Ru -0.00298 -0.00068 0.01121 70 O 0.00118 0.00834 0.01958 71 O 0.00276 -0.01193 0.03849 72 O 0.04381 -0.01764 -0.00348 73 Ni 0.00202 0.00164 0.01437 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.198282 -0.010265 20.173822 ( 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 0.001619 0.030307 23.332345 ( 0.0000, 0.0000, 0.0000) 9 O 3.196502 0.008280 22.731251 ( 0.0000, 0.0000, 0.0000) 10 O 1.246376 1.550180 21.412028 ( 0.0000, 0.0000, 0.0000) 11 O 5.146969 1.548563 21.413171 ( 0.0000, 0.0000, 0.0000) 12 O -0.004666 0.037644 25.863887 ( 0.0000, 0.0000, 0.0000) 13 O 4.420625 1.542986 24.667440 ( 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 3.197600 3.106138 20.158677 ( 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 0.001206 3.102967 23.359510 ( 0.0000, 0.0000, 0.0000) 23 O 3.196355 3.103921 22.650722 ( 0.0000, 0.0000, 0.0000) 24 O 1.247122 4.658080 21.410867 ( 0.0000, 0.0000, 0.0000) 25 O 5.147759 4.661350 21.412970 ( 0.0000, 0.0000, 0.0000) 26 O -0.003456 3.100870 25.761599 ( 0.0000, 0.0000, 0.0000) 27 O 4.421372 4.665891 24.663748 ( 0.0000, 0.0000, 0.0000) 28 O 1.990964 4.662247 24.666950 ( 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 3.198531 6.221850 20.165510 ( 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 0.001752 6.172603 23.342292 ( 0.0000, 0.0000, 0.0000) 38 O 3.196258 6.197860 22.725457 ( 0.0000, 0.0000, 0.0000) 39 O 1.260633 7.765984 21.416853 ( 0.0000, 0.0000, 0.0000) 40 O 5.127297 7.765772 21.419751 ( 0.0000, 0.0000, 0.0000) 41 O -0.001795 6.165999 25.864957 ( 0.0000, 0.0000, 0.0000) 42 O 4.426931 7.762623 24.598197 ( 0.0000, 0.0000, 0.0000) 43 O 1.971469 7.762815 24.598590 ( 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 0.001967 -0.011548 21.456717 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196849 1.519588 21.411177 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198293 -0.036671 24.865344 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006057 1.509492 24.724301 ( 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 0.000338 3.102247 21.439655 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196258 4.687450 21.411728 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189296 3.109365 24.468585 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.005084 4.709447 24.720916 ( 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 0.001635 6.220304 21.452927 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199585 7.766241 21.449873 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.197788 6.253363 24.870903 ( 0.0000, 0.0000, 0.0000) 70 O 3.199482 6.244645 26.586547 ( 0.0000, 0.0000, 0.0000) 71 O 3.200388 -0.047039 26.589914 ( 0.0000, 0.0000, 0.0000) 72 O 1.990348 1.548895 24.671322 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.000150 7.768123 24.656649 ( 0.0000, 0.0000, 1.1000) 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 14:45:28 -1.49 +inf -532.696995 4 1 -0.0000 iter: 2 14:46:23 -1.25 -1.63 -638.169341 36 1 -0.0000 iter: 3 14:47:18 -1.53 -1.17 -526.682513 33 1 -0.0000 iter: 4 14:48:14 -1.98 -2.00 -524.740891 3 1 -0.0000 iter: 5 14:49:09 -2.44 -2.53 -524.796068 2 1 -0.0000 iter: 6 14:50:04 -3.24 -2.40 -524.665305 2 1 -0.0000 iter: 7 14:50:59 -3.49 -2.65 -524.666991 3 1 -0.0000 iter: 8 14:51:55 -3.76 -2.65 -524.618472 3 1 -0.0000 iter: 9 14:52:50 -3.91 -2.85 -524.615704 3 1 -0.0000 iter: 10 14:53:45 -3.99 -2.85 -524.602790 2 1 -0.0000 iter: 11 14:54:40 -4.41 -3.00 -524.604862 2 1 -0.0000 iter: 12 14:55:35 -4.57 -2.95 -524.597741 2 1 -0.0000 iter: 13 14:56:31 -4.56 -3.08 -524.596573 2 1 -0.0000 iter: 14 14:57:26 -4.42 -3.10 -524.592737 2 1 -0.0000 iter: 15 14:58:21 -4.37 -3.22 -524.592108 2 1 -0.0000 iter: 16 14:59:16 -4.53 -3.26 -524.592587 2 1 -0.0000 iter: 17 15:00:12 -4.82 -3.20 -524.590600 2 1 -0.0000 iter: 18 15:01:07 -5.03 -3.40 -524.591052 2 1 -0.0000 iter: 19 15:02:02 -4.89 -3.32 -524.590429 2 1 -0.0000 iter: 20 15:02:57 -5.16 -3.42 -524.590761 2 1 -0.0000 iter: 21 15:03:53 -5.33 -3.38 -524.590688 2 1 -0.0000 iter: 22 15:04:48 -5.61 -3.51 -524.590231 2 1 -0.0000 iter: 23 15:05:43 -5.63 -3.54 -524.590284 2 1 -0.0000 iter: 24 15:06:38 -5.79 -3.59 -524.590216 2 1 -0.0000 iter: 25 15:07:33 -6.05 -3.59 -524.590379 2 1 -0.0000 iter: 26 15:08:29 -6.36 -3.61 -524.590160 2 1 -0.0000 iter: 27 15:09:24 -6.17 -3.59 -524.590157 2 1 -0.0000 iter: 28 15:10:19 -5.98 -3.68 -524.590078 2 1 -0.0000 iter: 29 15:11:14 -5.77 -3.71 -524.590428 2 1 -0.0000 iter: 30 15:12:10 -6.30 -3.64 -524.589901 2 1 -0.0000 iter: 31 15:13:05 -5.89 -3.70 -524.589954 2 1 -0.0000 iter: 32 15:14:00 -5.49 -3.80 -524.589921 2 1 -0.0000 iter: 33 15:14:55 -5.54 -3.82 -524.590078 2 1 -0.0000 iter: 34 15:15:50 -6.08 -3.75 -524.590136 2 1 -0.0000 iter: 35 15:16:45 -5.75 -3.53 -524.589812 2 1 -0.0000 iter: 36 15:17:41 -5.96 -3.85 -524.589813 2 1 -0.0000 iter: 37 15:18:36 -6.02 -3.84 -524.589874 2 1 -0.0000 iter: 38 15:19:31 -6.38 -3.82 -524.589761 2 1 -0.0000 iter: 39 15:20:26 -6.24 -3.64 -524.589732 2 1 -0.0000 iter: 40 15:21:21 -6.49 -3.89 -524.589731 2 1 -0.0000 iter: 41 15:22:16 -6.44 -3.90 -524.589751 2 1 -0.0000 iter: 42 15:23:12 -6.30 -3.91 -524.590089 2 1 -0.0000 iter: 43 15:24:07 -6.14 -3.54 -524.589720 2 1 -0.0000 iter: 44 15:25:02 -6.25 -3.97 -524.589696 2 1 -0.0000 iter: 45 15:25:58 -6.39 -4.04 -524.589681 2 1 -0.0000 Converged after 45 iterations. Dipole moment: (-59.015922, -47.613001, -0.326208) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000010) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000001) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000007) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +386.646090 Potential: -550.505468 External: +0.000000 XC: -384.096391 Entropy (-ST): -0.456131 Local: +23.594153 -------------------------- Free energy: -524.817747 Extrapolated: -524.589681 Dipole-layer corrected work functions: 5.697316, 6.687002 eV Spin contamination: 0.000006 electrons Fermi level: -6.19216 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27224 0.27741 -6.27224 0.27741 0 341 -6.20167 0.18248 -6.20168 0.18248 0 342 -6.17361 0.13610 -6.17361 0.13610 0 343 -6.14667 0.09568 -6.14667 0.09569 1 340 -6.26843 0.27378 -6.26843 0.27378 1 341 -6.20095 0.18128 -6.20095 0.18129 1 342 -6.17611 0.14015 -6.17612 0.14015 1 343 -6.13845 0.08487 -6.13845 0.08487 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 0.02392 -0.34613 1 O 0.00018 -0.00362 0.50296 2 O -0.46801 -0.01196 -0.68512 3 O 0.46797 -0.01127 -0.68533 4 O -0.00826 -0.00367 -0.13465 5 O 0.00116 0.04383 0.61093 6 O -0.00642 -0.00337 -0.02834 7 O 0.00755 -0.00568 -0.02711 8 O 0.00940 0.17714 0.46202 9 O -0.00647 -0.02855 -0.22883 10 O -0.07463 0.00735 -0.00022 11 O 0.11080 0.02836 -0.00311 12 O 0.02215 0.30047 -0.24718 13 O -0.21520 0.28908 -0.03498 14 O 0.00065 0.00294 -0.31762 15 O 0.00087 -0.00087 0.51336 16 O -0.46698 0.01172 -0.68492 17 O 0.46681 0.01115 -0.68518 18 O -0.00148 -0.01692 -0.00817 19 O -0.00417 -0.01984 0.28226 20 O -0.00353 -0.00537 -0.03304 21 O 0.00483 -0.00298 -0.03134 22 O -0.00497 0.01370 0.59006 23 O 0.00189 0.01995 -1.18562 24 O -0.10227 -0.05835 0.00618 25 O 0.11039 -0.09000 -0.00479 26 O 0.01510 0.06353 0.05561 27 O -0.18549 -0.20226 -0.00177 28 O -0.30802 -0.13749 -0.00654 29 O 0.00015 -0.03293 -0.34842 30 O -0.00001 0.00712 0.50406 31 O -0.45269 0.00000 -0.69631 32 O 0.45253 0.00001 -0.69625 33 O -0.01276 -0.04641 0.00759 34 O 0.00129 -0.06477 0.60878 35 O 0.00075 0.00166 -0.04069 36 O -0.00062 0.00176 -0.03918 37 O 0.01577 -0.04382 0.22724 38 O -0.01025 -0.00876 -0.19223 39 O -0.00003 -0.02199 -0.00852 40 O 0.16702 -0.02822 -0.01153 41 O 0.01781 -0.21766 -0.16026 42 O 0.14568 0.05985 -0.02764 43 O -0.24911 0.05688 -0.00027 44 O 0.00053 -0.01986 1.37299 45 O 0.00048 -0.00209 1.37856 46 O 0.00049 0.02420 1.37081 47 Ru 0.00015 0.01338 1.69899 48 Ru -0.00077 0.03199 -2.32868 49 Ru -0.00087 -0.03066 0.18265 50 Ru -0.00268 0.00107 -0.31296 51 Ru -0.07191 -0.02671 -0.22546 52 Ru 0.01893 -0.08697 0.34855 53 Ru 0.08884 -0.09354 1.02140 54 Ru 0.15116 -0.95597 0.04356 55 Ru 0.00014 0.00148 1.71106 56 Ru -0.00062 -0.02763 -2.33184 57 Ru 0.00080 -0.00517 0.21185 58 Ru -0.00240 -0.00251 -0.31789 59 Ru -0.02706 0.06673 -0.41204 60 Ru 0.03734 0.14739 0.28343 61 Ru 0.33991 -0.10209 0.97209 62 Ru 0.13742 0.69985 0.06329 63 Ru 0.00017 -0.01544 1.70057 64 Ru -0.00057 -0.00528 -2.33079 65 Ru 0.00031 0.02211 0.15128 66 Ru -0.00240 0.01165 -0.33355 67 Ru -0.06399 -0.01845 -0.10883 68 Ru -0.05524 0.02668 0.20004 69 Ru 0.10023 -0.03258 0.79140 70 O -0.00752 0.01931 -0.73541 71 O 0.00065 0.03921 -0.99353 72 O -0.25481 0.21590 -0.01655 73 Ni 0.00669 -0.02636 -0.09383 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198077 -0.009617 20.168025 ( 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 0.000325 0.035376 23.345945 ( 0.0000, 0.0000, 0.0000) 9 O 3.196971 0.006811 22.719314 ( 0.0000, 0.0000, 0.0000) 10 O 1.242157 1.553139 21.411036 ( 0.0000, 0.0000, 0.0000) 11 O 5.153687 1.552904 21.411149 ( 0.0000, 0.0000, 0.0000) 12 O -0.004994 0.043528 25.858035 ( 0.0000, 0.0000, 0.0000) 13 O 4.413967 1.552915 24.667179 ( 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 3.198042 3.106018 20.159099 ( 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 0.000094 3.105296 23.383701 ( 0.0000, 0.0000, 0.0000) 23 O 3.197647 3.105847 22.616313 ( 0.0000, 0.0000, 0.0000) 24 O 1.242264 4.655176 21.410372 ( 0.0000, 0.0000, 0.0000) 25 O 5.153856 4.655601 21.410515 ( 0.0000, 0.0000, 0.0000) 26 O -0.002857 3.104360 25.759449 ( 0.0000, 0.0000, 0.0000) 27 O 4.414735 4.658900 24.666511 ( 0.0000, 0.0000, 0.0000) 28 O 1.980179 4.658272 24.667650 ( 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 3.198182 6.220632 20.166373 ( 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 0.000107 6.174644 23.347818 ( 0.0000, 0.0000, 0.0000) 38 O 3.196796 6.200034 22.715406 ( 0.0000, 0.0000, 0.0000) 39 O 1.261982 7.765712 21.413486 ( 0.0000, 0.0000, 0.0000) 40 O 5.133756 7.765668 21.414709 ( 0.0000, 0.0000, 0.0000) 41 O -0.002961 6.162782 25.860409 ( 0.0000, 0.0000, 0.0000) 42 O 4.428599 7.765813 24.601119 ( 0.0000, 0.0000, 0.0000) 43 O 1.964768 7.765714 24.601838 ( 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 0.000502 -0.011233 21.445860 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197971 1.516331 21.422939 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196537 -0.037280 24.881632 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001583 1.486310 24.720766 ( 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 0.000355 3.104380 21.426659 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197985 4.693087 21.421702 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196526 3.106216 24.488802 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001404 4.723892 24.721034 ( 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 0.000465 6.219834 21.445878 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198177 7.767789 21.455838 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196654 6.247312 24.884391 ( 0.0000, 0.0000, 0.0000) 70 O 3.197539 6.231952 26.578431 ( 0.0000, 0.0000, 0.0000) 71 O 3.197334 -0.031225 26.576186 ( 0.0000, 0.0000, 0.0000) 72 O 1.980574 1.553637 24.668574 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001422 7.767317 24.650761 ( 0.0000, 0.0000, 1.1000) 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 15:28:26 -1.59 +inf -525.280397 3 1 -0.0000 iter: 2 15:29:22 -2.24 -2.27 -528.138423 3 1 -0.0000 iter: 3 15:30:18 -2.61 -1.78 -526.018243 3 1 -0.0000 iter: 4 15:31:14 -3.39 -2.05 -524.985529 3 1 -0.0000 iter: 5 15:32:10 -3.66 -2.39 -524.813665 3 1 -0.0000 iter: 6 15:33:06 -3.67 -2.57 -524.751967 3 1 -0.0000 iter: 7 15:34:02 -4.51 -2.73 -524.739480 2 1 -0.0000 iter: 8 15:34:58 -4.38 -2.86 -524.730821 2 1 -0.0000 iter: 9 15:35:54 -4.28 -2.89 -524.723181 2 1 -0.0000 iter: 10 15:36:50 -4.38 -3.02 -524.720686 2 1 -0.0000 iter: 11 15:37:46 -4.45 -3.02 -524.720946 2 1 -0.0000 iter: 12 15:38:42 -4.81 -3.06 -524.716948 2 1 -0.0000 iter: 13 15:39:38 -4.67 -3.18 -524.716830 2 1 -0.0000 iter: 14 15:40:34 -4.39 -3.20 -524.715260 2 1 -0.0000 iter: 15 15:41:30 -4.46 -3.30 -524.719448 2 1 -0.0000 iter: 16 15:42:26 -4.87 -3.16 -524.713890 2 1 -0.0000 iter: 17 15:43:22 -4.96 -3.38 -524.714638 2 1 -0.0000 iter: 18 15:44:19 -4.90 -3.41 -524.714627 2 1 -0.0000 iter: 19 15:45:15 -5.19 -3.43 -524.715141 2 1 -0.0000 iter: 20 15:46:11 -5.31 -3.41 -524.716162 2 1 -0.0000 iter: 21 15:47:07 -5.43 -3.21 -524.714418 2 1 -0.0000 iter: 22 15:48:03 -5.62 -3.50 -524.714228 2 1 -0.0000 iter: 23 15:48:59 -5.84 -3.54 -524.714083 2 1 -0.0000 iter: 24 15:49:55 -5.50 -3.57 -524.715200 2 1 -0.0000 iter: 25 15:50:51 -5.56 -3.27 -524.714172 2 1 -0.0000 iter: 26 15:51:48 -5.75 -3.56 -524.713260 2 1 -0.0000 iter: 27 15:52:44 -5.47 -3.75 -524.713001 2 1 -0.0000 iter: 28 15:53:40 -5.35 -3.76 -524.712755 2 1 -0.0000 iter: 29 15:54:36 -5.25 -3.57 -524.714898 2 1 -0.0000 iter: 30 15:55:32 -5.07 -3.48 -524.712364 2 1 -0.0000 iter: 31 15:56:28 -5.33 -3.85 -524.712350 2 1 -0.0000 iter: 32 15:57:24 -5.79 -3.93 -524.712351 2 1 -0.0000 iter: 33 15:58:20 -5.85 -3.98 -524.713454 2 1 -0.0000 iter: 34 15:59:16 -6.45 -3.71 -524.712452 2 1 -0.0000 iter: 35 16:00:12 -7.14 -4.21 -524.712474 2 1 -0.0000 Converged after 35 iterations. Dipole moment: (-58.933547, -49.744016, -0.294183) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000009) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000007) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.613085 Potential: -552.140401 External: +0.000000 XC: -384.515919 Entropy (-ST): -0.452891 Local: +23.557206 -------------------------- Free energy: -524.938919 Extrapolated: -524.712474 Dipole-layer corrected work functions: 5.698392, 6.590919 eV Spin contamination: 0.000004 electrons Fermi level: -6.14466 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22282 0.27561 -6.22282 0.27561 0 341 -6.14690 0.17040 -6.14690 0.17040 0 342 -6.11979 0.12605 -6.11979 0.12605 0 343 -6.10022 0.09712 -6.10022 0.09712 1 340 -6.21959 0.27246 -6.21959 0.27246 1 341 -6.15290 0.18037 -6.15290 0.18038 1 342 -6.13140 0.14471 -6.13140 0.14471 1 343 -6.09009 0.08379 -6.09009 0.08380 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 0.02580 -0.34396 1 O 0.00005 -0.00138 0.51494 2 O -0.46747 -0.01291 -0.68823 3 O 0.46740 -0.01285 -0.68833 4 O -0.00413 0.00528 0.00862 5 O 0.00007 0.04005 0.59001 6 O -0.00716 -0.00039 -0.03231 7 O 0.00761 -0.00078 -0.03153 8 O 0.00701 -0.01385 0.00619 9 O -0.00334 -0.01523 -0.00405 10 O -0.00303 0.00025 -0.01845 11 O 0.00077 0.00555 -0.01931 12 O 0.01808 -0.01588 0.01070 13 O 0.00527 -0.00678 0.04498 14 O 0.00025 -0.00250 -0.31937 15 O 0.00006 0.00099 0.51882 16 O -0.46728 0.01272 -0.68797 17 O 0.46718 0.01267 -0.68809 18 O -0.00066 -0.00376 0.03730 19 O -0.00110 -0.01663 0.21707 20 O -0.00698 -0.00547 -0.03509 21 O 0.00747 -0.00486 -0.03447 22 O 0.00541 -0.00460 0.02491 23 O 0.00112 -0.00086 -0.04486 24 O -0.00214 -0.00399 -0.01677 25 O -0.00105 -0.00984 -0.01762 26 O 0.01372 -0.00363 0.00024 27 O 0.00189 -0.00614 0.04310 28 O -0.00197 -0.00669 0.03584 29 O 0.00022 -0.03113 -0.34360 30 O -0.00004 0.00194 0.51368 31 O -0.45198 0.00015 -0.70074 32 O 0.45189 0.00015 -0.70071 33 O -0.00469 -0.00616 0.01450 34 O 0.00068 -0.07033 0.58891 35 O 0.00202 -0.00097 -0.04446 36 O -0.00171 -0.00110 -0.04226 37 O 0.00907 0.00897 -0.00287 38 O -0.00541 0.00765 -0.01424 39 O -0.00591 -0.00416 -0.01627 40 O 0.00720 -0.00520 -0.01853 41 O 0.01278 0.00530 0.01987 42 O 0.00931 -0.00060 0.02255 43 O -0.00596 0.00122 0.02129 44 O 0.00014 -0.02068 1.36700 45 O 0.00012 0.00057 1.37542 46 O 0.00017 0.02282 1.36700 47 Ru 0.00001 0.01482 1.69199 48 Ru -0.00007 0.03124 -2.34909 49 Ru -0.00061 -0.02946 0.19045 50 Ru -0.00107 0.00035 -0.32550 51 Ru -0.00349 0.00696 -0.04642 52 Ru -0.00137 0.02239 0.03294 53 Ru -0.00118 0.00481 0.00352 54 Ru 0.02543 -0.03136 -0.02299 55 Ru 0.00004 0.00024 1.70786 56 Ru -0.00002 -0.03123 -2.34855 57 Ru 0.00062 -0.00700 0.27153 58 Ru -0.00110 0.00959 -0.32695 59 Ru -0.00348 0.00494 -0.04083 60 Ru 0.00052 -0.01896 0.02735 61 Ru 0.03331 -0.00750 0.09080 62 Ru 0.02481 -0.00617 -0.00938 63 Ru -0.00000 -0.01569 1.69213 64 Ru -0.00019 -0.00093 -2.35414 65 Ru -0.00033 0.02007 0.17730 66 Ru -0.00023 0.00097 -0.34421 67 Ru -0.00053 -0.00796 -0.03035 68 Ru -0.01174 -0.00137 0.00447 69 Ru 0.00119 -0.02148 -0.00094 70 O 0.00077 0.00331 0.01965 71 O 0.00059 -0.00462 0.02522 72 O -0.00192 -0.00678 0.03595 73 Ni 0.00569 0.00065 0.00410 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.198024 -0.009694 20.167902 ( 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 0.000351 0.035229 23.346450 ( 0.0000, 0.0000, 0.0000) 9 O 3.196964 0.006567 22.718659 ( 0.0000, 0.0000, 0.0000) 10 O 1.242022 1.553342 21.410729 ( 0.0000, 0.0000, 0.0000) 11 O 5.153858 1.553232 21.410783 ( 0.0000, 0.0000, 0.0000) 12 O -0.004757 0.044083 25.857959 ( 0.0000, 0.0000, 0.0000) 13 O 4.413815 1.552971 24.667554 ( 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 3.198049 3.105986 20.159524 ( 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 0.000148 3.105368 23.384793 ( 0.0000, 0.0000, 0.0000) 23 O 3.197737 3.105928 22.615163 ( 0.0000, 0.0000, 0.0000) 24 O 1.242123 4.654988 21.410114 ( 0.0000, 0.0000, 0.0000) 25 O 5.154007 4.655231 21.410159 ( 0.0000, 0.0000, 0.0000) 26 O -0.002678 3.104420 25.759505 ( 0.0000, 0.0000, 0.0000) 27 O 4.414350 4.658601 24.666991 ( 0.0000, 0.0000, 0.0000) 28 O 1.979826 4.658152 24.667934 ( 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 3.198119 6.220695 20.166549 ( 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 0.000141 6.174972 23.347970 ( 0.0000, 0.0000, 0.0000) 38 O 3.196765 6.200172 22.714822 ( 0.0000, 0.0000, 0.0000) 39 O 1.261887 7.765704 21.413126 ( 0.0000, 0.0000, 0.0000) 40 O 5.134133 7.765632 21.414270 ( 0.0000, 0.0000, 0.0000) 41 O -0.002839 6.162144 25.860426 ( 0.0000, 0.0000, 0.0000) 42 O 4.428701 7.765921 24.601503 ( 0.0000, 0.0000, 0.0000) 43 O 1.964413 7.765837 24.602157 ( 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 0.000424 -0.011137 21.445002 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197939 1.516602 21.423626 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196401 -0.037276 24.881773 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001112 1.485267 24.720473 ( 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 0.000316 3.104473 21.425810 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197989 4.692901 21.422283 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197088 3.106065 24.490202 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000927 4.724262 24.721073 ( 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 0.000430 6.219749 21.445332 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197949 7.767782 21.455840 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196573 6.246869 24.884519 ( 0.0000, 0.0000, 0.0000) 70 O 3.197447 6.231382 26.578368 ( 0.0000, 0.0000, 0.0000) 71 O 3.197180 -0.030604 26.576201 ( 0.0000, 0.0000, 0.0000) 72 O 1.980154 1.553448 24.668669 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001367 7.767319 24.650852 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:02:40 -4.17 +inf -524.715720 2 1 -0.0000 iter: 2 16:03:36 -4.42 -3.26 -524.798424 3 1 -0.0000 iter: 3 16:04:32 -4.64 -2.64 -524.713368 2 1 -0.0000 iter: 4 16:05:28 -5.25 -3.76 -524.712586 2 1 -0.0000 iter: 5 16:06:24 -5.61 -4.02 -524.712497 2 1 -0.0000 iter: 6 16:07:20 -6.18 -3.93 -524.714235 2 1 -0.0000 iter: 7 16:08:16 -6.11 -3.60 -524.712589 2 1 -0.0000 iter: 8 16:09:12 -6.55 -4.22 -524.712676 2 1 -0.0000 Converged after 8 iterations. Dipole moment: (-59.008470, -49.805540, -0.292643) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000014) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000010) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.423187 Potential: -551.950211 External: +0.000000 XC: -384.505078 Entropy (-ST): -0.452880 Local: +23.545865 -------------------------- Free energy: -524.939116 Extrapolated: -524.712676 Dipole-layer corrected work functions: 5.698056, 6.585910 eV Spin contamination: 0.000005 electrons Fermi level: -6.14198 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21976 0.27524 -6.21976 0.27524 0 341 -6.14364 0.16943 -6.14364 0.16943 0 342 -6.11738 0.12647 -6.11738 0.12647 0 343 -6.09758 0.09717 -6.09758 0.09717 1 340 -6.21668 0.27222 -6.21668 0.27222 1 341 -6.15014 0.18023 -6.15014 0.18023 1 342 -6.12881 0.14484 -6.12881 0.14484 1 343 -6.08737 0.08373 -6.08737 0.08373 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.02639 -0.34017 1 O -0.00016 -0.00186 0.51453 2 O -0.46883 -0.01315 -0.68572 3 O 0.46875 -0.01308 -0.68591 4 O 0.00047 -0.00945 -0.02405 5 O 0.00040 0.03977 0.60589 6 O -0.01041 -0.00025 -0.03912 7 O 0.01065 0.00024 -0.03819 8 O -0.00673 0.02902 0.05938 9 O 0.00480 -0.00620 -0.05006 10 O -0.00589 0.00633 0.00245 11 O 0.01175 0.00733 0.00218 12 O 0.00647 0.02475 0.01830 13 O -0.03992 0.02796 -0.01062 14 O -0.00004 -0.00297 -0.31544 15 O 0.00006 0.00063 0.52124 16 O -0.46848 0.01302 -0.68558 17 O 0.46837 0.01297 -0.68580 18 O -0.00225 -0.00331 -0.00807 19 O 0.00204 -0.01544 0.23010 20 O -0.00974 -0.00499 -0.03863 21 O 0.01001 -0.00542 -0.03754 22 O -0.00573 0.01261 0.07380 23 O 0.00207 -0.00297 -0.11496 24 O -0.01146 -0.01333 0.00237 25 O 0.01036 -0.01922 0.00058 26 O 0.00717 0.02105 0.03038 27 O -0.04915 -0.01907 -0.00291 28 O -0.03538 0.01147 -0.00562 29 O 0.00001 -0.03114 -0.34120 30 O -0.00023 0.00275 0.51299 31 O -0.45263 0.00009 -0.69825 32 O 0.45261 0.00009 -0.69837 33 O -0.00003 -0.00104 -0.00130 34 O 0.00044 -0.07121 0.59544 35 O 0.00002 -0.00207 -0.04922 36 O 0.00031 -0.00209 -0.04955 37 O -0.00393 0.00973 0.01871 38 O 0.00158 -0.00366 -0.04557 39 O 0.00325 -0.00242 -0.00233 40 O 0.02827 -0.00284 -0.00663 41 O 0.00013 -0.01752 0.01562 42 O 0.00687 0.01164 -0.01589 43 O -0.01417 0.01468 -0.01715 44 O 0.00016 -0.02059 1.36672 45 O 0.00019 0.00062 1.37555 46 O 0.00020 0.02268 1.36714 47 Ru 0.00003 0.01537 1.69619 48 Ru 0.00003 0.03174 -2.34846 49 Ru 0.00085 -0.02979 0.18721 50 Ru -0.00061 0.00047 -0.33977 51 Ru -0.00491 -0.00322 0.01468 52 Ru 0.00029 -0.01088 0.02927 53 Ru 0.01531 -0.01254 -0.03877 54 Ru 0.00040 0.03972 -0.03898 55 Ru 0.00006 0.00006 1.71229 56 Ru 0.00005 -0.03142 -2.34833 57 Ru -0.00026 -0.00684 0.26957 58 Ru -0.00072 0.00949 -0.34021 59 Ru -0.00307 0.00042 0.01074 60 Ru 0.00077 0.00424 0.02937 61 Ru 0.00404 -0.00629 -0.01554 62 Ru 0.00165 -0.03901 -0.04067 63 Ru 0.00002 -0.01607 1.69633 64 Ru -0.00003 -0.00128 -2.35422 65 Ru 0.00112 0.02042 0.17685 66 Ru -0.00093 0.00117 -0.35465 67 Ru -0.00480 0.00396 0.01644 68 Ru 0.00190 -0.00103 0.02767 69 Ru 0.01275 0.00593 -0.04894 70 O -0.00052 -0.00820 0.02152 71 O -0.00033 0.01152 0.02176 72 O -0.03410 -0.01038 -0.01719 73 Ni -0.00122 -0.00451 -0.02138 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198071 -0.009853 20.167389 ( 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 -0.000039 0.035178 23.348513 ( 0.0000, 0.0000, 0.0000) 9 O 3.197150 0.005881 22.716489 ( 0.0000, 0.0000, 0.0000) 10 O 1.241684 1.554210 21.410091 ( 0.0000, 0.0000, 0.0000) 11 O 5.154703 1.554455 21.409788 ( 0.0000, 0.0000, 0.0000) 12 O -0.004459 0.046384 25.857382 ( 0.0000, 0.0000, 0.0000) 13 O 4.412618 1.553688 24.667600 ( 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 3.198150 3.105891 20.161120 ( 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 -0.000163 3.105914 23.388058 ( 0.0000, 0.0000, 0.0000) 23 O 3.198102 3.106186 22.611843 ( 0.0000, 0.0000, 0.0000) 24 O 1.241732 4.654211 21.409561 ( 0.0000, 0.0000, 0.0000) 25 O 5.154688 4.653839 21.409093 ( 0.0000, 0.0000, 0.0000) 26 O -0.002146 3.105002 25.759618 ( 0.0000, 0.0000, 0.0000) 27 O 4.412482 4.657458 24.667817 ( 0.0000, 0.0000, 0.0000) 28 O 1.978011 4.658090 24.667892 ( 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 3.198116 6.220800 20.167249 ( 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 -0.000264 6.176085 23.348416 ( 0.0000, 0.0000, 0.0000) 38 O 3.196869 6.200764 22.712828 ( 0.0000, 0.0000, 0.0000) 39 O 1.261819 7.765685 21.412113 ( 0.0000, 0.0000, 0.0000) 40 O 5.135757 7.765575 21.412887 ( 0.0000, 0.0000, 0.0000) 41 O -0.003008 6.160018 25.860006 ( 0.0000, 0.0000, 0.0000) 42 O 4.428698 7.766491 24.602707 ( 0.0000, 0.0000, 0.0000) 43 O 1.963077 7.766445 24.603005 ( 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 0.000192 -0.010933 21.442662 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198085 1.517113 21.427132 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196053 -0.037553 24.882480 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000198 1.482872 24.718580 ( 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 0.000269 3.104896 21.423208 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198266 4.692748 21.425566 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198379 3.105442 24.495241 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000025 4.724835 24.720142 ( 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 0.000326 6.219749 21.443876 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197604 7.767877 21.456934 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196300 6.245632 24.885010 ( 0.0000, 0.0000, 0.0000) 70 O 3.196912 6.228038 26.578440 ( 0.0000, 0.0000, 0.0000) 71 O 3.196368 -0.026035 26.576286 ( 0.0000, 0.0000, 0.0000) 72 O 1.978187 1.552813 24.667471 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001654 7.767224 24.649724 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:11:38 -3.11 +inf -524.782688 3 1 -0.0000 iter: 2 16:12:33 -3.29 -2.68 -525.858776 3 1 -0.0000 iter: 3 16:13:28 -3.50 -2.04 -524.719754 3 1 -0.0000 iter: 4 16:14:23 -4.36 -3.16 -524.713944 2 1 -0.0000 iter: 5 16:15:19 -4.96 -3.34 -524.711389 2 1 -0.0000 iter: 6 16:16:14 -5.37 -3.67 -524.711355 2 1 -0.0000 iter: 7 16:17:09 -5.68 -3.65 -524.710682 2 1 -0.0000 iter: 8 16:18:04 -6.14 -3.72 -524.710927 2 1 -0.0000 iter: 9 16:18:59 -6.06 -3.81 -524.710590 2 1 -0.0000 iter: 10 16:19:55 -6.09 -3.76 -524.710671 2 1 -0.0000 iter: 11 16:20:50 -6.23 -3.90 -524.710620 2 1 -0.0000 iter: 12 16:21:45 -6.07 -3.93 -524.711039 2 1 -0.0000 iter: 13 16:22:41 -6.44 -3.90 -524.710710 2 1 -0.0000 iter: 14 16:23:36 -6.30 -4.12 -524.710821 2 1 -0.0000 Converged after 14 iterations. Dipole moment: (-59.035266, -50.283974, -0.293435) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000005) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 Ru ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.408731 Potential: -551.932016 External: +0.000000 XC: -384.503467 Entropy (-ST): -0.452400 Local: +23.542131 -------------------------- Free energy: -524.937021 Extrapolated: -524.710821 Dipole-layer corrected work functions: 5.697102, 6.587358 eV Spin contamination: 0.000002 electrons Fermi level: -6.14223 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22009 0.27532 -6.22010 0.27532 0 341 -6.14175 0.16586 -6.14175 0.16586 0 342 -6.11681 0.12520 -6.11681 0.12520 0 343 -6.09650 0.09535 -6.09650 0.09535 1 340 -6.21756 0.27286 -6.21756 0.27286 1 341 -6.15059 0.18057 -6.15059 0.18057 1 342 -6.12971 0.14591 -6.12971 0.14591 1 343 -6.08754 0.08364 -6.08754 0.08364 No gap Forces in eV/Ang: 0 O 0.00001 0.02758 -0.33622 1 O -0.00022 -0.00310 0.51794 2 O -0.46868 -0.01307 -0.68433 3 O 0.46855 -0.01316 -0.68447 4 O 0.00211 0.00512 0.00621 5 O 0.00098 0.04301 0.59302 6 O -0.01081 0.00092 -0.03408 7 O 0.01087 0.00151 -0.03282 8 O -0.00964 0.00331 -0.03066 9 O 0.00576 0.00968 -0.00050 10 O -0.00237 0.00423 0.01064 11 O 0.00303 -0.00040 0.00774 12 O 0.00087 -0.02739 0.05782 13 O 0.01126 -0.00020 -0.00583 14 O -0.00009 -0.00446 -0.31206 15 O -0.00006 0.00123 0.52711 16 O -0.46844 0.01293 -0.68415 17 O 0.46833 0.01302 -0.68431 18 O -0.00144 -0.00062 -0.02749 19 O 0.00302 -0.01474 0.20794 20 O -0.01070 -0.00563 -0.03308 21 O 0.01074 -0.00616 -0.03174 22 O -0.00655 0.00658 -0.03674 23 O 0.00181 -0.00897 0.09335 24 O -0.00177 -0.00101 0.00816 25 O -0.00009 0.00437 0.00638 26 O 0.00557 0.00703 0.00807 27 O 0.01767 0.00971 -0.00322 28 O 0.01056 0.01227 -0.00510 29 O 0.00001 -0.03097 -0.33652 30 O -0.00025 0.00323 0.51616 31 O -0.45237 0.00014 -0.69685 32 O 0.45239 0.00014 -0.69695 33 O 0.00223 -0.00836 0.00187 34 O 0.00142 -0.07529 0.58621 35 O 0.00034 -0.00265 -0.04718 36 O 0.00002 -0.00274 -0.04688 37 O -0.00852 0.01122 -0.02270 38 O 0.00381 -0.00644 0.00656 39 O 0.00863 0.00175 0.00284 40 O -0.01452 0.00334 0.00546 41 O -0.00628 0.03452 0.03166 42 O -0.00804 -0.00143 -0.00252 43 O 0.02788 -0.00025 -0.00507 44 O 0.00003 -0.02056 1.37411 45 O 0.00004 0.00139 1.38157 46 O 0.00007 0.02196 1.37473 47 Ru 0.00000 0.01519 1.69349 48 Ru 0.00022 0.03174 -2.34374 49 Ru 0.00111 -0.02709 0.20502 50 Ru -0.00013 -0.00056 -0.33851 51 Ru 0.01037 0.00161 0.06995 52 Ru -0.00276 -0.03265 -0.08290 53 Ru -0.00425 -0.01451 -0.03929 54 Ru -0.03853 0.15876 0.01302 55 Ru 0.00003 -0.00012 1.70986 56 Ru 0.00021 -0.03277 -2.34350 57 Ru -0.00032 -0.00775 0.30471 58 Ru -0.00033 0.01332 -0.33758 59 Ru 0.00672 -0.01393 0.08398 60 Ru -0.00684 0.01158 -0.07309 61 Ru -0.07859 -0.00114 -0.16266 62 Ru -0.04135 -0.09115 -0.00994 63 Ru -0.00001 -0.01570 1.69298 64 Ru 0.00012 0.00009 -2.34882 65 Ru 0.00111 0.01846 0.20247 66 Ru -0.00037 -0.00166 -0.35414 67 Ru 0.00682 -0.00171 0.03990 68 Ru 0.02022 -0.00226 -0.03742 69 Ru -0.01065 0.04138 -0.05143 70 O -0.00299 -0.01926 0.04791 71 O -0.00049 0.01020 0.03957 72 O 0.01146 -0.01288 -0.00986 73 Ni -0.00217 -0.00490 0.01243 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198090 -0.009761 20.167735 ( 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 0.000100 0.035244 23.347237 ( 0.0000, 0.0000, 0.0000) 9 O 3.197088 0.006273 22.717793 ( 0.0000, 0.0000, 0.0000) 10 O 1.241904 1.553744 21.410487 ( 0.0000, 0.0000, 0.0000) 11 O 5.154232 1.553768 21.410341 ( 0.0000, 0.0000, 0.0000) 12 O -0.004586 0.045002 25.858025 ( 0.0000, 0.0000, 0.0000) 13 O 4.413258 1.553221 24.667570 ( 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 3.198099 3.105915 20.160291 ( 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 -0.000086 3.105643 23.385891 ( 0.0000, 0.0000, 0.0000) 23 O 3.197904 3.105950 22.613998 ( 0.0000, 0.0000, 0.0000) 24 O 1.241981 4.654606 21.409883 ( 0.0000, 0.0000, 0.0000) 25 O 5.154275 4.654607 21.409675 ( 0.0000, 0.0000, 0.0000) 26 O -0.002330 3.104741 25.759776 ( 0.0000, 0.0000, 0.0000) 27 O 4.413522 4.658164 24.667389 ( 0.0000, 0.0000, 0.0000) 28 O 1.979066 4.658271 24.667867 ( 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 3.198156 6.220710 20.166917 ( 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 -0.000089 6.175495 23.347988 ( 0.0000, 0.0000, 0.0000) 38 O 3.196820 6.200411 22.714024 ( 0.0000, 0.0000, 0.0000) 39 O 1.261858 7.765685 21.412638 ( 0.0000, 0.0000, 0.0000) 40 O 5.134884 7.765598 21.413619 ( 0.0000, 0.0000, 0.0000) 41 O -0.002952 6.161336 25.860437 ( 0.0000, 0.0000, 0.0000) 42 O 4.428649 7.766178 24.602080 ( 0.0000, 0.0000, 0.0000) 43 O 1.963976 7.766129 24.602520 ( 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 0.000384 -0.011063 21.444238 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198007 1.516759 21.425017 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196272 -0.037498 24.881835 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000937 1.485139 24.719388 ( 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 0.000326 3.104619 21.425068 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198102 4.692832 21.423650 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197284 3.105776 24.491917 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000745 4.723883 24.720302 ( 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 0.000447 6.219804 21.444833 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197903 7.767789 21.456343 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196424 6.246537 24.884395 ( 0.0000, 0.0000, 0.0000) 70 O 3.197183 6.229781 26.578715 ( 0.0000, 0.0000, 0.0000) 71 O 3.196825 -0.028381 26.576540 ( 0.0000, 0.0000, 0.0000) 72 O 1.979345 1.552998 24.668029 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001531 7.767253 24.650204 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:26:02 -3.06 +inf -527.211013 3 1 -0.0000 iter: 2 16:26:57 -1.78 -1.85 -569.886211 4 1 -0.0000 iter: 3 16:27:52 -2.08 -1.33 -525.533471 4 1 -0.0000 iter: 4 16:28:48 -2.72 -2.18 -524.848915 3 1 -0.0000 iter: 5 16:29:43 -2.93 -2.58 -524.738832 3 1 -0.0000 iter: 6 16:30:38 -4.03 -2.86 -524.722496 2 1 -0.0000 iter: 7 16:31:33 -4.26 -3.20 -524.714601 2 1 -0.0000 iter: 8 16:32:28 -4.83 -3.55 -524.714182 2 1 -0.0000 iter: 9 16:33:23 -5.17 -3.65 -524.713394 2 1 -0.0000 iter: 10 16:34:19 -5.65 -3.70 -524.713593 2 1 -0.0000 iter: 11 16:35:14 -6.04 -3.73 -524.713147 2 1 -0.0000 iter: 12 16:36:09 -6.34 -3.82 -524.713201 2 1 -0.0000 iter: 13 16:37:04 -6.38 -3.82 -524.712906 2 1 -0.0000 iter: 14 16:37:59 -6.43 -3.92 -524.712996 2 1 -0.0000 iter: 15 16:38:55 -6.23 -3.91 -524.712585 2 1 -0.0000 iter: 16 16:39:50 -6.25 -4.06 -524.712618 2 1 -0.0000 Converged after 16 iterations. Dipole moment: (-58.999475, -50.025629, -0.294662) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000000) 71 O ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.962646 Potential: -552.494192 External: +0.000000 XC: -384.505996 Entropy (-ST): -0.452812 Local: +23.551330 -------------------------- Free energy: -524.939024 Extrapolated: -524.712618 Dipole-layer corrected work functions: 5.698124, 6.592102 eV Spin contamination: 0.000002 electrons Fermi level: -6.14511 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22295 0.27530 -6.22295 0.27530 0 341 -6.14581 0.16782 -6.14581 0.16782 0 342 -6.12032 0.12617 -6.12032 0.12617 0 343 -6.10033 0.09665 -6.10033 0.09665 1 340 -6.22018 0.27259 -6.22018 0.27259 1 341 -6.15344 0.18052 -6.15344 0.18052 1 342 -6.13226 0.14536 -6.13226 0.14536 1 343 -6.09058 0.08384 -6.09058 0.08384 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 0.02669 -0.34863 1 O -0.00005 -0.00211 0.51421 2 O -0.47227 -0.01311 -0.68083 3 O 0.47216 -0.01312 -0.68093 4 O -0.00142 0.02577 0.02221 5 O 0.00019 0.04057 0.56826 6 O -0.00779 0.00050 -0.03674 7 O 0.00808 0.00063 -0.03593 8 O 0.00135 -0.01243 -0.06877 9 O 0.00009 0.00133 0.03343 10 O -0.00208 -0.00933 0.00194 11 O -0.00697 -0.01220 0.00291 12 O 0.00748 -0.06052 0.01464 13 O 0.04109 -0.02123 0.01253 14 O 0.00026 -0.00291 -0.32367 15 O -0.00006 0.00106 0.51828 16 O -0.47202 0.01295 -0.68061 17 O 0.47192 0.01297 -0.68072 18 O -0.00176 0.00030 -0.02645 19 O 0.00063 -0.01623 0.18908 20 O -0.00790 -0.00569 -0.03753 21 O 0.00817 -0.00569 -0.03678 22 O 0.00351 -0.01010 -0.06145 23 O -0.00269 -0.00408 0.11790 24 O 0.00312 0.01132 0.00050 25 O -0.00846 0.01877 0.00315 26 O 0.00403 -0.02097 -0.01704 27 O 0.05615 0.01855 0.00673 28 O 0.04092 -0.01403 0.00476 29 O 0.00013 -0.03164 -0.34889 30 O -0.00012 0.00253 0.51138 31 O -0.45628 0.00014 -0.69334 32 O 0.45621 0.00014 -0.69337 33 O -0.00120 -0.02492 0.00363 34 O 0.00067 -0.07176 0.57336 35 O 0.00114 -0.00209 -0.04693 36 O -0.00075 -0.00219 -0.04581 37 O 0.00293 -0.00977 -0.02876 38 O -0.00126 -0.00031 0.03016 39 O -0.00684 0.00185 0.00246 40 O -0.02596 0.00152 0.00629 41 O 0.00381 0.05024 0.00164 42 O -0.00568 -0.01441 -0.00757 43 O 0.03436 -0.01514 -0.00714 44 O 0.00009 -0.02062 1.37896 45 O 0.00003 0.00086 1.38624 46 O 0.00011 0.02255 1.37947 47 Ru -0.00001 0.01517 1.68326 48 Ru 0.00008 0.03134 -2.35167 49 Ru 0.00032 -0.02897 0.19471 50 Ru -0.00082 -0.00103 -0.33315 51 Ru 0.00108 -0.00180 0.00428 52 Ru 0.00069 -0.00833 -0.01559 53 Ru -0.00361 0.00261 -0.00328 54 Ru -0.00756 0.03781 -0.00673 55 Ru 0.00003 0.00001 1.69939 56 Ru 0.00010 -0.03163 -2.35116 57 Ru 0.00023 -0.00729 0.28569 58 Ru -0.00091 0.01149 -0.33319 59 Ru 0.00109 -0.00233 0.00912 60 Ru -0.00042 0.00029 -0.01458 61 Ru -0.01444 -0.00291 -0.03145 62 Ru -0.01028 -0.03287 -0.00870 63 Ru -0.00002 -0.01580 1.68311 64 Ru -0.00008 -0.00064 -2.35658 65 Ru 0.00050 0.01995 0.18876 66 Ru -0.00048 0.00009 -0.34844 67 Ru 0.00097 -0.00035 -0.00259 68 Ru 0.00577 0.00020 -0.02155 69 Ru -0.00446 -0.00354 -0.00720 70 O 0.00276 0.01094 0.01677 71 O 0.00597 -0.03397 0.01610 72 O 0.04427 0.00913 0.01193 73 Ni 0.00136 -0.00287 0.00740 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197869 -0.008956 20.168481 ( 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 0.000804 0.035998 23.343373 ( 0.0000, 0.0000, 0.0000) 9 O 3.196818 0.007200 22.721106 ( 0.0000, 0.0000, 0.0000) 10 O 1.242259 1.552091 21.411597 ( 0.0000, 0.0000, 0.0000) 11 O 5.152761 1.551487 21.412167 ( 0.0000, 0.0000, 0.0000) 12 O -0.004615 0.040599 25.859220 ( 0.0000, 0.0000, 0.0000) 13 O 4.415596 1.551833 24.667550 ( 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 3.197771 3.106035 20.156517 ( 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 0.000676 3.104636 23.380438 ( 0.0000, 0.0000, 0.0000) 23 O 3.197178 3.105388 22.620206 ( 0.0000, 0.0000, 0.0000) 24 O 1.242437 4.655993 21.410882 ( 0.0000, 0.0000, 0.0000) 25 O 5.153084 4.657061 21.411651 ( 0.0000, 0.0000, 0.0000) 26 O -0.003191 3.103461 25.760072 ( 0.0000, 0.0000, 0.0000) 27 O 4.417260 4.660308 24.665935 ( 0.0000, 0.0000, 0.0000) 28 O 1.982515 4.658176 24.667917 ( 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 3.198022 6.219714 20.165496 ( 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 0.000775 6.173110 23.347222 ( 0.0000, 0.0000, 0.0000) 38 O 3.196586 6.199268 22.717071 ( 0.0000, 0.0000, 0.0000) 39 O 1.261622 7.765705 21.414618 ( 0.0000, 0.0000, 0.0000) 40 O 5.132114 7.765657 21.416282 ( 0.0000, 0.0000, 0.0000) 41 O -0.002382 6.165143 25.861101 ( 0.0000, 0.0000, 0.0000) 42 O 4.428700 7.765008 24.599220 ( 0.0000, 0.0000, 0.0000) 43 O 1.966766 7.764935 24.600266 ( 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 0.000606 -0.011447 21.448103 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197726 1.515633 21.419355 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197167 -0.036884 24.879910 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002244 1.489750 24.721913 ( 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 0.000322 3.103899 21.429346 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197589 4.692993 21.418296 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195588 3.106620 24.482970 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.002049 4.721968 24.721306 ( 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 0.000490 6.219766 21.447259 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198443 7.767564 21.454480 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.197161 6.248141 24.882707 ( 0.0000, 0.0000, 0.0000) 70 O 3.198222 6.236155 26.578721 ( 0.0000, 0.0000, 0.0000) 71 O 3.198414 -0.037646 26.576698 ( 0.0000, 0.0000, 0.0000) 72 O 1.983273 1.554139 24.670114 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.000893 7.767331 24.652265 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:42:16 -2.61 +inf -524.970141 3 1 -0.0000 iter: 2 16:43:11 -2.68 -2.36 -529.172685 3 1 -0.0000 iter: 3 16:44:06 -2.91 -1.80 -524.720152 2 1 -0.0000 iter: 4 16:45:01 -3.65 -3.04 -524.715239 2 1 -0.0000 iter: 5 16:45:57 -4.26 -3.13 -524.712406 2 1 -0.0000 iter: 6 16:46:52 -4.46 -3.29 -524.709774 2 1 -0.0000 iter: 7 16:47:47 -5.01 -3.47 -524.709538 2 1 -0.0000 iter: 8 16:48:42 -5.33 -3.51 -524.709145 2 1 -0.0000 iter: 9 16:49:37 -5.55 -3.39 -524.708840 2 1 -0.0000 iter: 10 16:50:33 -5.71 -3.56 -524.708381 2 1 -0.0000 iter: 11 16:51:28 -5.52 -3.61 -524.707750 1 1 -0.0000 iter: 12 16:52:23 -5.18 -3.73 -524.707210 2 1 -0.0000 iter: 13 16:53:19 -6.11 -3.68 -524.707764 2 1 -0.0000 iter: 14 16:54:14 -5.88 -3.75 -524.707287 2 1 -0.0000 iter: 15 16:55:09 -5.63 -3.86 -524.707342 2 1 -0.0000 iter: 16 16:56:04 -5.91 -3.97 -524.707398 2 1 -0.0000 iter: 17 16:57:00 -6.13 -3.98 -524.708749 2 1 -0.0000 iter: 18 16:57:55 -6.29 -3.64 -524.707497 2 1 -0.0000 iter: 19 16:58:50 -6.69 -4.18 -524.707511 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-59.030984, -49.116312, -0.296991) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000005) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000003) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.530000 Potential: -552.086883 External: +0.000000 XC: -384.481801 Entropy (-ST): -0.453389 Local: +23.557867 -------------------------- Free energy: -524.934205 Extrapolated: -524.707511 Dipole-layer corrected work functions: 5.697828, 6.598873 eV Spin contamination: 0.000002 electrons Fermi level: -6.14835 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22672 0.27581 -6.22673 0.27581 0 341 -6.15210 0.17291 -6.15210 0.17291 0 342 -6.12432 0.12737 -6.12432 0.12738 0 343 -6.10452 0.09796 -6.10452 0.09796 1 340 -6.22326 0.27244 -6.22326 0.27244 1 341 -6.15658 0.18035 -6.15658 0.18035 1 342 -6.13467 0.14400 -6.13467 0.14400 1 343 -6.09404 0.08411 -6.09404 0.08411 Gap: 0.017 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 0.02577 -0.34369 1 O 0.00024 -0.00010 0.51136 2 O -0.46913 -0.01295 -0.68563 3 O 0.46915 -0.01274 -0.68574 4 O -0.00232 -0.02926 -0.04303 5 O -0.00083 0.03609 0.61181 6 O -0.00726 -0.00250 -0.03730 7 O 0.00787 -0.00297 -0.03740 8 O 0.00564 0.01782 0.15692 9 O -0.00298 -0.02045 -0.08899 10 O -0.00070 0.01448 -0.02382 11 O 0.01311 0.02483 -0.02493 12 O 0.01927 0.09282 -0.05741 13 O -0.07666 0.06108 0.00671 14 O 0.00016 -0.00164 -0.31848 15 O 0.00036 0.00045 0.51341 16 O -0.46875 0.01282 -0.68543 17 O 0.46872 0.01265 -0.68557 18 O 0.00201 -0.01073 0.07517 19 O -0.00268 -0.01718 0.25354 20 O -0.00564 -0.00422 -0.04072 21 O 0.00636 -0.00355 -0.04081 22 O -0.00092 0.00672 0.17461 23 O 0.00426 0.00431 -0.35690 24 O -0.01239 -0.03094 -0.01927 25 O 0.01237 -0.04884 -0.02275 26 O 0.01428 0.02929 0.02165 27 O -0.10332 -0.06408 0.02076 28 O -0.08663 -0.00721 0.01400 29 O 0.00017 -0.03199 -0.34403 30 O 0.00011 0.00142 0.51094 31 O -0.45351 0.00007 -0.69787 32 O 0.45342 0.00007 -0.69785 33 O -0.00396 0.01763 0.00975 34 O -0.00068 -0.06594 0.60295 35 O -0.00077 -0.00046 -0.04117 36 O 0.00107 -0.00051 -0.04049 37 O 0.00930 0.01689 0.06310 38 O -0.00594 0.00061 -0.09664 39 O -0.00218 -0.01167 -0.02049 40 O 0.06600 -0.01394 -0.03121 41 O 0.01527 -0.07592 -0.01813 42 O 0.03828 0.02806 -0.00292 43 O -0.08066 0.03125 0.00044 44 O 0.00023 -0.02093 1.36435 45 O 0.00028 0.00007 1.37466 46 O 0.00027 0.02361 1.36397 47 Ru 0.00003 0.01523 1.69738 48 Ru -0.00040 0.03015 -2.34677 49 Ru -0.00085 -0.03326 0.18065 50 Ru -0.00145 0.00148 -0.32452 51 Ru -0.01950 -0.00794 -0.10791 52 Ru -0.00244 0.06415 0.13519 53 Ru 0.02383 -0.01337 0.08833 54 Ru 0.07844 -0.21261 -0.02380 55 Ru 0.00006 0.00046 1.71317 56 Ru -0.00035 -0.02920 -2.34685 57 Ru 0.00057 -0.00718 0.22854 58 Ru -0.00137 0.00652 -0.32742 59 Ru -0.01715 0.01919 -0.12707 60 Ru 0.00521 -0.04215 0.12253 61 Ru 0.12852 -0.00420 0.28425 62 Ru 0.08355 0.10053 0.01012 63 Ru 0.00002 -0.01634 1.69801 64 Ru -0.00041 -0.00193 -2.35297 65 Ru -0.00033 0.02344 0.15680 66 Ru -0.00082 0.00328 -0.34153 67 Ru -0.01354 0.00943 -0.04968 68 Ru -0.03794 -0.00599 0.06091 69 Ru 0.03112 -0.04200 0.07946 70 O -0.00192 -0.00550 -0.07420 71 O -0.00174 0.04496 -0.06651 72 O -0.09495 0.00696 -0.00296 73 Ni 0.00895 0.00103 -0.04418 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197990 -0.009436 20.167723 ( 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 0.000320 0.035644 23.346430 ( 0.0000, 0.0000, 0.0000) 9 O 3.197027 0.006411 22.717996 ( 0.0000, 0.0000, 0.0000) 10 O 1.241861 1.553358 21.410627 ( 0.0000, 0.0000, 0.0000) 11 O 5.153925 1.553239 21.410664 ( 0.0000, 0.0000, 0.0000) 12 O -0.004328 0.043812 25.858522 ( 0.0000, 0.0000, 0.0000) 13 O 4.413855 1.552990 24.667943 ( 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 3.197981 3.105895 20.159051 ( 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 0.000181 3.105383 23.385336 ( 0.0000, 0.0000, 0.0000) 23 O 3.197721 3.105751 22.614383 ( 0.0000, 0.0000, 0.0000) 24 O 1.241924 4.654857 21.410021 ( 0.0000, 0.0000, 0.0000) 25 O 5.154034 4.655089 21.410066 ( 0.0000, 0.0000, 0.0000) 26 O -0.002413 3.104461 25.760217 ( 0.0000, 0.0000, 0.0000) 27 O 4.414435 4.658583 24.667364 ( 0.0000, 0.0000, 0.0000) 28 O 1.979859 4.658092 24.668157 ( 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 3.198072 6.220233 20.166544 ( 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 0.000230 6.174907 23.347788 ( 0.0000, 0.0000, 0.0000) 38 O 3.196716 6.200029 22.714340 ( 0.0000, 0.0000, 0.0000) 39 O 1.261680 7.765678 21.412945 ( 0.0000, 0.0000, 0.0000) 40 O 5.134378 7.765569 21.414108 ( 0.0000, 0.0000, 0.0000) 41 O -0.002635 6.162357 25.860706 ( 0.0000, 0.0000, 0.0000) 42 O 4.428784 7.765931 24.601195 ( 0.0000, 0.0000, 0.0000) 43 O 1.964805 7.765898 24.601792 ( 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 0.000419 -0.011116 21.444820 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197878 1.516684 21.423448 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196475 -0.037225 24.880881 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001042 1.486285 24.719763 ( 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 0.000283 3.104431 21.425942 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197914 4.692597 21.422147 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197060 3.105970 24.489612 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000831 4.723186 24.720378 ( 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 0.000459 6.219729 21.445152 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197926 7.767656 21.455497 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196591 6.246725 24.883529 ( 0.0000, 0.0000, 0.0000) 70 O 3.197461 6.231463 26.578618 ( 0.0000, 0.0000, 0.0000) 71 O 3.197296 -0.031186 26.576543 ( 0.0000, 0.0000, 0.0000) 72 O 1.980262 1.553312 24.668838 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001245 7.767273 24.650898 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:01:17 -2.85 +inf -524.881163 3 1 -0.0000 iter: 2 17:02:12 -2.93 -2.49 -527.663754 3 1 -0.0000 iter: 3 17:03:08 -3.13 -1.81 -524.738063 3 1 -0.0000 iter: 4 17:04:03 -4.07 -2.93 -524.723440 3 1 -0.0000 iter: 5 17:04:59 -4.73 -3.10 -524.714746 2 1 -0.0000 iter: 6 17:05:54 -5.13 -3.46 -524.713857 2 1 -0.0000 iter: 7 17:06:50 -5.49 -3.57 -524.713442 2 1 -0.0000 iter: 8 17:07:46 -5.54 -3.62 -524.715278 2 1 -0.0000 iter: 9 17:08:41 -5.86 -3.42 -524.713010 2 1 -0.0000 iter: 10 17:09:37 -6.02 -3.66 -524.712969 2 1 -0.0000 iter: 11 17:10:32 -5.82 -3.72 -524.712779 2 1 -0.0000 iter: 12 17:11:28 -5.59 -3.82 -524.713579 2 1 -0.0000 iter: 13 17:12:24 -6.27 -3.68 -524.712702 2 1 -0.0000 iter: 14 17:13:19 -6.07 -3.87 -524.712874 2 1 -0.0000 iter: 15 17:14:15 -5.75 -3.95 -524.712899 2 1 -0.0000 iter: 16 17:15:10 -6.00 -3.99 -524.712990 2 1 -0.0000 iter: 17 17:16:06 -6.32 -3.95 -524.712878 2 1 -0.0000 iter: 18 17:17:02 -6.03 -3.57 -524.712799 2 1 -0.0000 iter: 19 17:17:57 -6.48 -4.19 -524.712780 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-59.075480, -49.778813, -0.296231) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000004) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000003) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.323506 Potential: -551.892051 External: +0.000000 XC: -384.465484 Entropy (-ST): -0.452914 Local: +23.547706 -------------------------- Free energy: -524.939237 Extrapolated: -524.712780 Dipole-layer corrected work functions: 5.696910, 6.595649 eV Spin contamination: 0.000003 electrons Fermi level: -6.14628 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22435 0.27552 -6.22435 0.27552 0 341 -6.14714 0.16809 -6.14714 0.16809 0 342 -6.12146 0.12614 -6.12147 0.12614 0 343 -6.10113 0.09614 -6.10113 0.09614 1 340 -6.22160 0.27284 -6.22160 0.27284 1 341 -6.15469 0.18065 -6.15469 0.18065 1 342 -6.13335 0.14524 -6.13335 0.14524 1 343 -6.09197 0.08411 -6.09197 0.08411 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.02632 -0.33668 1 O -0.00005 -0.00207 0.51724 2 O -0.46869 -0.01304 -0.68420 3 O 0.46861 -0.01299 -0.68431 4 O 0.00071 0.01197 0.00403 5 O 0.00068 0.04133 0.57670 6 O -0.00853 0.00044 -0.03534 7 O 0.00881 0.00039 -0.03429 8 O -0.00465 0.00204 -0.02687 9 O 0.00268 0.00176 0.00310 10 O -0.00185 -0.00457 0.00885 11 O 0.00065 -0.00645 0.01017 12 O 0.00343 -0.01543 0.01031 13 O -0.00071 0.00528 -0.00677 14 O 0.00009 -0.00279 -0.31189 15 O 0.00009 0.00087 0.52120 16 O -0.46833 0.01293 -0.68395 17 O 0.46824 0.01290 -0.68407 18 O -0.00188 -0.00092 -0.01946 19 O 0.00142 -0.01630 0.20166 20 O -0.00854 -0.00563 -0.03507 21 O 0.00878 -0.00554 -0.03385 22 O -0.00420 -0.00008 -0.01372 23 O -0.00250 -0.00041 0.06500 24 O -0.00092 0.00252 0.00635 25 O 0.00010 0.00489 0.00778 26 O 0.00151 -0.01029 -0.00897 27 O 0.00798 -0.00304 -0.00786 28 O 0.00439 -0.00918 -0.01005 29 O 0.00003 -0.03138 -0.33803 30 O -0.00013 0.00269 0.51436 31 O -0.45249 0.00009 -0.69668 32 O 0.45245 0.00008 -0.69673 33 O 0.00029 -0.01502 -0.00042 34 O 0.00096 -0.07309 0.57908 35 O 0.00132 -0.00247 -0.04708 36 O -0.00115 -0.00250 -0.04669 37 O -0.00272 -0.00712 -0.01281 38 O 0.00049 -0.00368 0.00212 39 O 0.00172 0.00139 0.00739 40 O -0.00776 0.00075 0.00510 41 O -0.00129 0.01468 -0.00414 42 O -0.00309 -0.00708 0.00028 43 O 0.00156 -0.00704 -0.00110 44 O 0.00010 -0.02064 1.37275 45 O 0.00005 0.00075 1.38067 46 O 0.00014 0.02272 1.37325 47 Ru 0.00003 0.01516 1.69549 48 Ru 0.00003 0.03164 -2.34291 49 Ru 0.00020 -0.02614 0.18687 50 Ru -0.00037 0.00105 -0.33335 51 Ru -0.00160 0.00280 0.05116 52 Ru 0.00182 -0.04322 0.00306 53 Ru 0.01425 -0.02236 0.01778 54 Ru -0.02190 0.01269 0.01039 55 Ru 0.00002 0.00006 1.71186 56 Ru 0.00004 -0.03167 -2.34266 57 Ru -0.00035 -0.00666 0.28245 58 Ru -0.00041 0.00850 -0.33325 59 Ru 0.00297 -0.00308 0.04463 60 Ru -0.00009 0.03084 0.00359 61 Ru -0.01857 -0.00879 -0.05129 62 Ru -0.02463 0.01582 -0.01052 63 Ru 0.00002 -0.01585 1.69545 64 Ru -0.00005 -0.00093 -2.34796 65 Ru 0.00050 0.01665 0.18575 66 Ru -0.00037 0.00162 -0.35156 67 Ru -0.00323 -0.00792 0.03192 68 Ru 0.01345 0.00356 0.01105 69 Ru 0.01062 0.03122 0.00527 70 O -0.00093 0.00759 -0.01558 71 O 0.00030 -0.00345 -0.01664 72 O 0.01182 0.01232 -0.01000 73 Ni -0.00150 -0.00759 0.00189 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ru O O O O Ru Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197945 -0.009239 20.167833 ( 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 0.000366 0.035695 23.345942 ( 0.0000, 0.0000, 0.0000) 9 O 3.197009 0.006472 22.718437 ( 0.0000, 0.0000, 0.0000) 10 O 1.241847 1.553149 21.410828 ( 0.0000, 0.0000, 0.0000) 11 O 5.153838 1.552984 21.410965 ( 0.0000, 0.0000, 0.0000) 12 O -0.004258 0.043187 25.858605 ( 0.0000, 0.0000, 0.0000) 13 O 4.413987 1.553024 24.667986 ( 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 3.197928 3.105896 20.158704 ( 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 0.000229 3.105272 23.384762 ( 0.0000, 0.0000, 0.0000) 23 O 3.197635 3.105745 22.615198 ( 0.0000, 0.0000, 0.0000) 24 O 1.241932 4.655016 21.410199 ( 0.0000, 0.0000, 0.0000) 25 O 5.153970 4.655333 21.410358 ( 0.0000, 0.0000, 0.0000) 26 O -0.002498 3.104201 25.759907 ( 0.0000, 0.0000, 0.0000) 27 O 4.414820 4.658657 24.667258 ( 0.0000, 0.0000, 0.0000) 28 O 1.980138 4.657925 24.668209 ( 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 3.198032 6.219983 20.166403 ( 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 0.000313 6.174602 23.347702 ( 0.0000, 0.0000, 0.0000) 38 O 3.196685 6.199931 22.714668 ( 0.0000, 0.0000, 0.0000) 39 O 1.261752 7.765673 21.413208 ( 0.0000, 0.0000, 0.0000) 40 O 5.133971 7.765568 21.414386 ( 0.0000, 0.0000, 0.0000) 41 O -0.002552 6.162928 25.860674 ( 0.0000, 0.0000, 0.0000) 42 O 4.428830 7.765743 24.601003 ( 0.0000, 0.0000, 0.0000) 43 O 1.964869 7.765709 24.601679 ( 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 0.000385 -0.011117 21.445589 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197871 1.516084 21.423163 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196768 -0.037509 24.881248 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001254 1.486296 24.720237 ( 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 0.000303 3.104352 21.426676 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197870 4.692994 21.421854 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196945 3.105929 24.488536 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001088 4.723544 24.720531 ( 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 0.000389 6.219608 21.445650 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198063 7.767696 21.455574 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.196844 6.247195 24.883736 ( 0.0000, 0.0000, 0.0000) 70 O 3.197549 6.232209 26.578381 ( 0.0000, 0.0000, 0.0000) 71 O 3.197425 -0.032027 26.576291 ( 0.0000, 0.0000, 0.0000) 72 O 1.980676 1.553640 24.669088 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.001172 7.767189 24.651109 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:20:22 -3.67 +inf -525.551836 3 1 -0.0000 iter: 2 17:21:18 -2.34 -2.11 -538.812673 4 1 -0.0000 iter: 3 17:22:13 -2.58 -1.57 -524.885918 3 1 -0.0000 iter: 4 17:23:08 -3.16 -2.53 -524.734840 2 1 -0.0000 iter: 5 17:24:03 -3.56 -3.00 -524.714258 2 1 -0.0000 iter: 6 17:24:58 -4.37 -3.61 -524.714811 2 1 -0.0000 iter: 7 17:25:53 -4.73 -3.70 -524.713077 2 1 -0.0000 iter: 8 17:26:48 -5.34 -3.91 -524.712991 2 1 -0.0000 iter: 9 17:27:44 -5.88 -4.03 -524.713038 2 1 -0.0000 iter: 10 17:28:39 -6.39 -4.13 -524.712884 2 1 -0.0000 Converged after 10 iterations. Dipole moment: (-59.065840, -49.670412, -0.294057) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000008) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 Ru ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000000) 71 O ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) 73 Ni ( 0.000000, 0.000000, -0.000007) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.484887 Potential: -552.018734 External: +0.000000 XC: -384.505180 Entropy (-ST): -0.452615 Local: +23.552450 -------------------------- Free energy: -524.939191 Extrapolated: -524.712884 Dipole-layer corrected work functions: 5.700054, 6.592197 eV Spin contamination: 0.000008 electrons Fermi level: -6.14613 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22413 0.27546 -6.22413 0.27546 0 341 -6.14809 0.16994 -6.14809 0.16994 0 342 -6.12143 0.12633 -6.12143 0.12633 0 343 -6.10189 0.09741 -6.10189 0.09741 1 340 -6.22087 0.27227 -6.22087 0.27227 1 341 -6.15439 0.18041 -6.15439 0.18041 1 342 -6.13284 0.14465 -6.13284 0.14465 1 343 -6.09168 0.08394 -6.09168 0.08394 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.02584 -0.34946 1 O 0.00011 -0.00136 0.51150 2 O -0.47302 -0.01290 -0.69228 3 O 0.47297 -0.01284 -0.69238 4 O -0.00222 0.01800 0.00492 5 O -0.00012 0.03972 0.57265 6 O -0.00793 -0.00048 -0.04010 7 O 0.00831 -0.00057 -0.03961 8 O 0.00185 0.00162 -0.01200 9 O -0.00124 -0.00127 -0.01665 10 O -0.00438 -0.00714 -0.00641 11 O 0.00081 -0.00721 -0.00489 12 O 0.01285 -0.01239 -0.02257 13 O -0.00026 0.00739 0.00578 14 O 0.00019 -0.00240 -0.32442 15 O 0.00010 0.00092 0.51307 16 O -0.47272 0.01277 -0.69207 17 O 0.47266 0.01272 -0.69219 18 O -0.00121 -0.00056 -0.00905 19 O -0.00045 -0.01678 0.20532 20 O -0.00765 -0.00528 -0.04156 21 O 0.00803 -0.00507 -0.04110 22 O 0.00088 -0.00297 -0.02332 23 O -0.00070 0.00175 0.01742 24 O -0.00407 0.00308 -0.00665 25 O 0.00138 0.00380 -0.00525 26 O 0.00613 -0.01678 -0.00332 27 O 0.00929 -0.00633 0.00644 28 O 0.00310 -0.01511 0.00308 29 O 0.00010 -0.03149 -0.35024 30 O 0.00002 0.00201 0.50877 31 O -0.45739 0.00010 -0.70416 32 O 0.45734 0.00010 -0.70416 33 O -0.00282 -0.02244 0.00106 34 O 0.00020 -0.07132 0.57739 35 O 0.00016 -0.00167 -0.04791 36 O 0.00010 -0.00173 -0.04709 37 O 0.00450 -0.01273 0.00114 38 O -0.00364 -0.00472 -0.02025 39 O 0.00226 -0.00054 -0.00448 40 O -0.01026 -0.00199 -0.00816 41 O 0.00833 0.01020 -0.02482 42 O -0.00734 -0.00563 -0.00112 43 O -0.00079 -0.00567 -0.00068 44 O 0.00012 -0.02057 1.38501 45 O 0.00010 0.00061 1.39324 46 O 0.00015 0.02279 1.38543 47 Ru 0.00002 0.01507 1.68117 48 Ru -0.00012 0.03102 -2.35655 49 Ru -0.00046 -0.02899 0.18546 50 Ru -0.00070 -0.00015 -0.33421 51 Ru -0.00197 0.00035 -0.02067 52 Ru -0.00110 0.01561 0.01416 53 Ru 0.00082 0.00806 0.00926 54 Ru 0.01360 -0.01169 -0.01183 55 Ru 0.00003 0.00013 1.69695 56 Ru -0.00011 -0.03090 -2.35611 57 Ru 0.00006 -0.00713 0.26651 58 Ru -0.00070 0.00922 -0.33541 59 Ru -0.00342 0.00234 -0.02550 60 Ru -0.00020 -0.01458 0.01434 61 Ru 0.01430 -0.00147 0.03953 62 Ru 0.01352 -0.00447 -0.00914 63 Ru 0.00001 -0.01583 1.68131 64 Ru -0.00027 -0.00107 -2.36131 65 Ru -0.00013 0.01939 0.17667 66 Ru -0.00022 0.00174 -0.35231 67 Ru -0.00032 0.00054 -0.01425 68 Ru -0.00633 -0.00191 -0.00456 69 Ru 0.00189 -0.01908 0.00613 70 O -0.00046 0.00346 -0.01671 71 O -0.00017 0.00056 -0.01301 72 O 0.00869 0.01865 0.00172 73 Ni 0.00527 -0.00331 -0.00991 Writing to Ni-A4-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 24.813 24.812 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 935.281 935.281 1.6% || Hamiltonian: 38.318 0.019 0.0% | Atomic: 4.080 0.034 0.0% | XC Correction: 4.046 4.046 0.0% | Calculate atomic Hamiltonians: 0.460 0.460 0.0% | Communicate: 14.072 14.072 0.0% | Hartree integrate/restrict: 0.299 0.299 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 7.855 3.721 0.0% | Communicate bwd 0: 0.766 0.766 0.0% | Communicate bwd 1: 0.724 0.724 0.0% | Communicate fwd 0: 0.633 0.633 0.0% | Communicate fwd 1: 0.776 0.776 0.0% | fft: 0.552 0.552 0.0% | fft2: 0.683 0.683 0.0% | XC 3D grid: 11.499 11.499 0.0% | vbar: 0.034 0.034 0.0% | LCAO initialization: 11.365 0.665 0.0% | LCAO eigensolver: 2.504 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.811 1.811 0.0% | Orbital Layouts: 0.683 0.683 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 7.062 7.062 0.0% | Set positions (LCAO WFS): 1.135 0.910 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.109 0.109 0.0% | mktci: 0.112 0.112 0.0% | Redistribute: 0.046 0.046 0.0% | SCF-cycle: 53324.211 228.469 0.4% | Davidson: 51978.396 10149.125 17.6% |------| Apply hamiltonian: 1403.018 1403.018 2.4% || Subspace diag: 7507.047 0.397 0.0% | calc_h_matrix: 3012.264 1977.588 3.4% || Apply hamiltonian: 1034.676 1034.676 1.8% || diagonalize: 440.189 440.189 0.8% | rotate_psi: 4054.198 4054.198 7.0% |--| calc. matrices: 21668.942 14483.036 25.1% |---------| Apply hamiltonian: 7185.906 7185.906 12.5% |----| diagonalize: 3332.093 3332.093 5.8% |-| rotate_psi: 7918.171 7918.171 13.7% |----| Density: 133.469 0.021 0.0% | Atomic density matrices: 16.364 16.364 0.0% | Mix: 7.889 7.889 0.0% | Multipole moments: 0.462 0.462 0.0% | Pseudo density: 108.732 108.712 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 681.188 0.343 0.0% | Atomic: 72.918 0.635 0.0% | XC Correction: 72.283 72.283 0.1% | Calculate atomic Hamiltonians: 8.232 8.232 0.0% | Communicate: 249.296 249.296 0.4% | Hartree integrate/restrict: 5.261 5.261 0.0% | Poisson: 139.714 66.140 0.1% | Communicate bwd 0: 13.625 13.625 0.0% | Communicate bwd 1: 12.901 12.901 0.0% | Communicate fwd 0: 11.250 11.250 0.0% | Communicate fwd 1: 13.807 13.807 0.0% | fft: 9.854 9.854 0.0% | fft2: 12.137 12.137 0.0% | XC 3D grid: 204.846 204.846 0.4% | vbar: 0.578 0.578 0.0% | Orthonormalize: 302.690 0.033 0.0% | calc_s_matrix: 48.309 48.309 0.1% | inverse-cholesky: 148.153 148.153 0.3% | projections: 0.006 0.006 0.0% | rotate_psi_s: 106.188 106.188 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 3322.386 3322.386 5.8% |-| ------------------------------------------------------------------- Total: 57656.421 100.0% Memory usage: 717.93 MiB Date: Sat Sep 24 17:28:59 2022