___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node252.cluster Date: Fri Sep 23 23:25:03 2022 Arch: x86_64 Pid: 128439 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: -2894420.389061 Spin-polarized calculation. Magnetic moment: 2.200000 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: 105.93 MiB Calculator: 433.40 MiB Density: 13.25 MiB Arrays: 4.20 MiB Localized functions: 7.88 MiB Mixer: 1.17 MiB Hamiltonian: 3.64 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 416.51 MiB Arrays psit_nG: 290.39 MiB Eigensolver: 124.01 MiB Projections: 1.01 MiB Projectors: 1.10 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 506 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set O Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197197 -0.003726 20.160296 ( 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 -0.003339 0.000395 23.356122 ( 0.0000, 0.0000, 0.0000) 9 O 3.202684 -0.000653 22.736511 ( 0.0000, 0.0000, 0.0000) 10 O 1.255248 1.537703 21.396379 ( 0.0000, 0.0000, 0.0000) 11 O 5.141001 1.537327 21.394075 ( 0.0000, 0.0000, 0.0000) 12 O 0.001019 0.016710 25.747316 ( 0.0000, 0.0000, 0.0000) 13 O 4.411752 1.586112 24.655547 ( 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 3.197522 3.106698 20.163585 ( 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 -0.003470 3.016548 23.329231 ( 0.0000, 0.0000, 0.0000) 23 O 3.200876 3.110521 22.707514 ( 0.0000, 0.0000, 0.0000) 24 O 1.240886 4.652239 21.423339 ( 0.0000, 0.0000, 0.0000) 25 O 5.154982 4.652679 21.421098 ( 0.0000, 0.0000, 0.0000) 26 O 0.004247 3.009994 25.857581 ( 0.0000, 0.0000, 0.0000) 27 O 4.416789 4.675677 24.715713 ( 0.0000, 0.0000, 0.0000) 28 O 1.972194 4.675440 24.707881 ( 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 3.197169 6.217177 20.167218 ( 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 -0.003543 6.252603 23.379692 ( 0.0000, 0.0000, 0.0000) 38 O 3.198525 6.215744 22.559421 ( 0.0000, 0.0000, 0.0000) 39 O 1.235557 7.777748 21.410567 ( 0.0000, 0.0000, 0.0000) 40 O 5.159953 7.777908 21.411622 ( 0.0000, 0.0000, 0.0000) 41 O 0.012369 6.363265 25.935714 ( 0.0000, 0.0000, 0.0000) 42 O 4.409125 7.763015 24.699514 ( 0.0000, 0.0000, 0.0000) 43 O 1.984736 7.768393 24.670314 ( 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 0.000232 -0.000602 21.419953 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198471 1.551686 21.466679 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195921 -0.018920 24.885586 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000747 1.603887 24.684868 ( 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 0.000148 3.092196 21.423882 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198292 4.630835 21.440808 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193725 3.194406 24.961991 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000100 6.215811 21.451571 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197934 7.801557 21.440496 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000286 7.709008 24.749020 ( 0.0000, 0.0000, 0.0000) 69 O 3.175979 0.075492 26.573915 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196787 6.209905 24.501045 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001856 4.628653 24.696211 ( 0.0000, 0.0000, 1.1000) 72 O 1.981613 1.582402 24.634893 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:26:23 +0.73 +inf -645.285254 4 1 +0.1295 iter: 2 23:27:24 -0.30 -1.00 -642.024085 3 1 +0.0267 iter: 3 23:28:25 -0.64 -0.99 -660.076031 3 1 +0.0794 iter: 4 23:29:26 -0.72 -0.99 -596.052079 35 1 +0.4692 iter: 5 23:30:27 -0.59 -1.11 -615.821278 35 1 +0.0031 iter: 6 23:31:28 -1.07 -1.08 -552.898915 35 1 +0.0077 iter: 7 23:32:29 -1.15 -1.19 -540.371833 35 1 +0.0069 iter: 8 23:33:30 -1.36 -1.28 -545.123911 32 1 +0.0052 iter: 9 23:34:31 -1.58 -1.23 -531.371872 4 1 +0.0053 iter: 10 23:35:32 -1.62 -1.32 -521.476629 4 1 +0.0052 iter: 11 23:36:33 -1.61 -1.42 -518.518814 4 1 +0.0086 iter: 12 23:37:34 -1.81 -1.48 -522.063404 4 1 +0.0017 iter: 13 23:38:34 -1.83 -1.45 -515.651525 3 1 +0.0070 iter: 14 23:39:36 -2.20 -1.57 -515.587610 3 1 +0.0104 iter: 15 23:40:36 -2.86 -1.58 -516.053600 4 1 +0.0038 iter: 16 23:41:37 -2.71 -1.57 -515.172769 3 1 +0.0085 iter: 17 23:42:38 -2.36 -1.62 -515.022978 4 1 +0.0099 iter: 18 23:43:39 -2.29 -1.70 -515.331694 4 1 +0.0074 iter: 19 23:44:40 -2.33 -1.77 -516.454550 4 1 +0.0196 iter: 20 23:45:40 -2.69 -1.77 -515.665892 3 1 +0.0078 iter: 21 23:46:41 -2.75 -1.85 -515.445061 3 1 +0.0124 iter: 22 23:47:42 -2.89 -2.05 -515.452722 3 1 +0.0172 iter: 23 23:48:43 -3.12 -2.11 -516.302002 3 1 +0.0064 iter: 24 23:49:44 -3.10 -1.95 -515.346707 3 1 +0.0188 iter: 25 23:50:45 -2.83 -2.23 -515.313768 3 1 +0.0224 iter: 26 23:51:46 -3.34 -2.26 -515.301291 2 1 +0.0167 iter: 27 23:52:47 -3.29 -2.30 -515.350550 2 1 +0.0350 iter: 28 23:53:48 -3.51 -2.23 -515.180261 3 1 +0.0224 iter: 29 23:54:49 -3.62 -2.41 -515.126719 3 1 +0.0334 iter: 30 23:55:50 -3.53 -2.48 -515.123476 3 1 +0.0213 iter: 31 23:56:51 -3.81 -2.46 -515.240165 3 1 +0.0137 iter: 32 23:57:51 -4.15 -2.37 -515.089048 3 1 +0.0206 iter: 33 23:58:53 -4.09 -2.57 -515.078697 3 1 +0.0189 iter: 34 23:59:53 -4.25 -2.59 -515.091481 3 1 +0.0107 iter: 35 00:00:55 -4.19 -2.58 -515.154179 3 1 +0.0041 iter: 36 00:01:55 -4.07 -2.41 -515.050518 3 1 +0.0134 iter: 37 00:02:56 -3.91 -2.69 -515.039390 3 1 +0.0064 iter: 38 00:03:57 -4.18 -2.78 -515.031934 3 1 +0.0120 iter: 39 00:04:58 -4.07 -2.81 -515.056642 3 1 -0.0055 iter: 40 00:05:59 -4.29 -2.74 -515.026541 3 1 -0.0126 iter: 41 00:06:59 -4.69 -2.88 -515.022269 3 1 -0.0086 iter: 42 00:08:01 -4.49 -3.00 -515.024524 3 1 -0.0158 iter: 43 00:09:02 -5.00 -3.05 -515.024911 3 1 +0.0071 iter: 44 00:10:03 -4.82 -2.90 -515.020969 3 1 +0.0045 iter: 45 00:11:03 -4.72 -3.15 -515.019519 3 1 +0.0092 iter: 46 00:12:04 -4.95 -3.24 -515.019462 3 1 +0.0122 iter: 47 00:13:05 -5.26 -3.26 -515.030189 2 1 +0.0035 iter: 48 00:14:06 -5.36 -3.06 -515.019777 3 1 +0.0027 iter: 49 00:15:07 -5.77 -3.32 -515.019920 2 1 +0.0037 iter: 50 00:16:07 -5.91 -3.34 -515.020146 3 1 +0.0034 iter: 51 00:17:09 -5.50 -3.40 -515.022312 2 1 +0.0048 iter: 52 00:18:09 -5.52 -3.11 -515.020584 2 1 +0.0044 iter: 53 00:19:09 -5.70 -3.42 -515.019772 3 1 +0.0057 iter: 54 00:20:11 -5.75 -3.56 -515.019262 2 1 +0.0067 iter: 55 00:21:12 -5.96 -3.58 -515.023171 2 1 +0.0045 iter: 56 00:22:12 -5.99 -3.36 -515.019240 3 1 +0.0054 iter: 57 00:23:12 -6.35 -3.66 -515.019282 2 1 +0.0033 iter: 58 00:24:14 -6.58 -3.70 -515.019435 2 1 +0.0027 iter: 59 00:25:15 -6.48 -3.75 -515.018700 2 1 +0.0034 iter: 60 00:26:16 -6.51 -3.55 -515.019290 2 1 +0.0021 iter: 61 00:27:17 -6.60 -3.80 -515.019082 3 1 +0.0030 iter: 62 00:28:17 -6.49 -3.88 -515.018756 2 1 +0.0011 iter: 63 00:29:18 -6.57 -3.90 -515.020605 2 1 +0.0016 iter: 64 00:30:19 -6.56 -3.63 -515.018894 2 1 -0.0002 iter: 65 00:31:20 -6.76 -4.03 -515.018885 2 1 -0.0010 Converged after 65 iterations. Dipole moment: (-59.965714, -53.497789, -0.155590) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000746) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000007) 1 O ( 0.000000, 0.000000, 0.000035) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000028) 5 O ( 0.000000, 0.000000, 0.000013) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000083) 9 O ( 0.000000, 0.000000, -0.000079) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000052) 13 O ( 0.000000, 0.000000, -0.000061) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000034) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000027) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, 0.000003) 22 O ( 0.000000, 0.000000, -0.000080) 23 O ( 0.000000, 0.000000, 0.000008) 24 O ( 0.000000, 0.000000, -0.000004) 25 O ( 0.000000, 0.000000, -0.000004) 26 O ( 0.000000, 0.000000, 0.000044) 27 O ( 0.000000, 0.000000, -0.000207) 28 O ( 0.000000, 0.000000, -0.000206) 29 O ( 0.000000, 0.000000, -0.000018) 30 O ( 0.000000, 0.000000, 0.000047) 31 O ( 0.000000, 0.000000, -0.000004) 32 O ( 0.000000, 0.000000, -0.000004) 33 O ( 0.000000, 0.000000, 0.000023) 34 O ( 0.000000, 0.000000, -0.000006) 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, 0.000051) 39 O ( 0.000000, 0.000000, -0.000008) 40 O ( 0.000000, 0.000000, -0.000008) 41 O ( 0.000000, 0.000000, 0.000903) 42 O ( 0.000000, 0.000000, -0.000129) 43 O ( 0.000000, 0.000000, -0.000121) 44 O ( 0.000000, 0.000000, 0.000196) 45 O ( 0.000000, 0.000000, 0.000185) 46 O ( 0.000000, 0.000000, 0.000079) 47 Ru ( 0.000000, 0.000000, -0.000077) 48 Ru ( 0.000000, 0.000000, 0.001118) 49 Ru ( 0.000000, 0.000000, -0.000052) 50 Ru ( 0.000000, 0.000000, -0.000013) 51 Ru ( 0.000000, 0.000000, -0.000163) 52 Ru ( 0.000000, 0.000000, 0.000213) 53 Ru ( 0.000000, 0.000000, 0.000699) 54 Ru ( 0.000000, 0.000000, -0.000413) 55 Ru ( 0.000000, 0.000000, 0.000016) 56 Ru ( 0.000000, 0.000000, 0.000350) 57 Ru ( 0.000000, 0.000000, -0.000018) 58 Ru ( 0.000000, 0.000000, 0.000029) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000035) 61 Ru ( 0.000000, 0.000000, -0.002701) 62 Ru ( 0.000000, 0.000000, -0.000100) 63 Ru ( 0.000000, 0.000000, 0.000361) 64 Ru ( 0.000000, 0.000000, 0.000060) 65 Ru ( 0.000000, 0.000000, 0.000065) 66 Ru ( 0.000000, 0.000000, -0.000076) 67 Ru ( 0.000000, 0.000000, 0.000122) 68 Ru ( 0.000000, 0.000000, 0.001818) 69 O ( 0.000000, 0.000000, 0.000609) 70 Ni ( 0.000000, 0.000000, -0.001896) 71 Ni ( 0.000000, 0.000000, -0.000270) 72 O ( 0.000000, 0.000000, -0.000058) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.988166 Potential: -535.106194 External: +0.000000 XC: -379.917844 Entropy (-ST): -0.517401 Local: +23.275687 -------------------------- Free energy: -515.277586 Extrapolated: -515.018885 Dipole-layer corrected work functions: 5.694215, 6.166262 eV Spin contamination: 0.008824 electrons Fermi level: -5.93024 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.99932 0.26642 -5.99920 0.26629 0 338 -5.94326 0.18825 -5.94327 0.18826 0 339 -5.89845 0.11540 -5.89838 0.11529 0 340 -5.87481 0.08271 -5.87466 0.08253 1 337 -5.97259 0.23331 -5.97279 0.23359 1 338 -5.93023 0.16666 -5.93023 0.16665 1 339 -5.90669 0.12814 -5.90649 0.12781 1 340 -5.87923 0.08834 -5.87948 0.08865 No gap Forces in eV/Ang: 0 O -0.00013 -0.00989 -0.31856 1 O 0.00045 -0.01253 0.54564 2 O -0.45120 -0.00280 -0.67296 3 O 0.45135 -0.00291 -0.67300 4 O 0.00590 0.22183 -0.02149 5 O 0.00199 -0.01149 0.16527 6 O 0.04291 -0.00915 -0.04452 7 O -0.04302 -0.00873 -0.04444 8 O 0.00388 0.03927 0.24383 9 O -0.00388 0.02773 -0.06653 10 O -0.09041 -0.02076 0.05409 11 O 0.09033 -0.01364 0.05992 12 O 0.00181 0.00793 -0.04421 13 O -0.00631 0.25290 0.97859 14 O 0.00009 -0.00426 -0.36845 15 O 0.00044 -0.00101 0.61358 16 O -0.43724 -0.00334 -0.67793 17 O 0.43709 -0.00326 -0.67783 18 O 0.00076 0.01323 0.07081 19 O 0.00436 -0.18143 0.46435 20 O -0.01062 0.00401 -0.03753 21 O 0.01002 0.00348 -0.03782 22 O -0.00124 0.27418 -0.11940 23 O -0.00464 0.00663 0.19889 24 O 0.08993 -0.01947 -0.02957 25 O -0.09101 -0.02138 -0.02560 26 O 0.03765 0.52827 0.18827 27 O 0.17543 0.43494 0.62657 28 O -0.15736 0.43343 0.63008 29 O 0.00032 -0.00877 -0.37319 30 O 0.00016 -0.00673 0.54743 31 O -0.45066 0.00763 -0.66516 32 O 0.45039 0.00738 -0.66520 33 O 0.00149 -0.17900 -0.11583 34 O 0.00236 0.08334 0.64854 35 O 0.01504 -0.00481 -0.02967 36 O -0.01502 -0.00445 -0.03017 37 O 0.00331 -0.07810 -0.11821 38 O 0.00315 0.05881 0.06702 39 O 0.01587 0.03710 0.01187 40 O -0.01291 0.03359 -0.01458 41 O 0.00196 -0.34049 0.09602 42 O 0.06356 -0.21908 0.02185 43 O -0.06339 -0.21365 0.04101 44 O 0.00016 0.00575 1.39790 45 O -0.00003 0.00109 1.38673 46 O 0.00004 0.00536 1.37523 47 Ru 0.00015 0.00138 1.68390 48 Ru -0.00024 0.02596 -2.38297 49 Ru -0.00206 0.04239 0.10921 50 Ru -0.00123 0.03629 -0.39923 51 Ru -0.00402 -0.05322 -0.04061 52 Ru -0.00263 -0.37565 0.57616 53 Ru -0.00523 0.15215 -0.59398 54 Ru -0.01150 -0.66093 -0.45809 55 Ru 0.00007 0.00191 1.70619 56 Ru -0.00028 0.02702 -2.35783 57 Ru -0.00105 -0.00723 0.14818 58 Ru -0.00167 0.06519 -0.41444 59 Ru -0.00130 0.27145 0.20355 60 Ru -0.00323 0.51715 0.16899 61 Ru 0.01401 -0.76743 -3.99332 62 Ru 0.00000 -0.00590 1.70506 63 Ru 0.00022 -0.05587 -2.35207 64 Ru 0.00000 -0.01826 0.25301 65 Ru 0.00014 -0.06343 -0.32806 66 Ru 0.00014 -0.13440 0.14586 67 Ru 0.00004 -0.16978 0.17387 68 Ru -0.00366 0.03129 -0.12244 69 O 0.00075 -0.03185 0.37285 70 Ni -0.00135 -0.21353 0.14130 71 Ni 0.00089 0.08917 -0.13785 72 O 0.00223 0.25785 0.97571 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197255 -0.001544 20.160085 ( 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 -0.003301 0.000781 23.358521 ( 0.0000, 0.0000, 0.0000) 9 O 3.202646 -0.000380 22.735856 ( 0.0000, 0.0000, 0.0000) 10 O 1.254359 1.537499 21.396911 ( 0.0000, 0.0000, 0.0000) 11 O 5.141890 1.537193 21.394665 ( 0.0000, 0.0000, 0.0000) 12 O 0.001037 0.016788 25.746881 ( 0.0000, 0.0000, 0.0000) 13 O 4.411690 1.588600 24.665173 ( 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 3.197530 3.106828 20.164282 ( 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 -0.003482 3.019245 23.328057 ( 0.0000, 0.0000, 0.0000) 23 O 3.200830 3.110587 22.709470 ( 0.0000, 0.0000, 0.0000) 24 O 1.241771 4.652047 21.423049 ( 0.0000, 0.0000, 0.0000) 25 O 5.154087 4.652469 21.420846 ( 0.0000, 0.0000, 0.0000) 26 O 0.004617 3.015190 25.859432 ( 0.0000, 0.0000, 0.0000) 27 O 4.418514 4.679955 24.721876 ( 0.0000, 0.0000, 0.0000) 28 O 1.970646 4.679704 24.714079 ( 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 3.197184 6.215416 20.166078 ( 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 -0.003510 6.251835 23.378529 ( 0.0000, 0.0000, 0.0000) 38 O 3.198556 6.216323 22.560081 ( 0.0000, 0.0000, 0.0000) 39 O 1.235713 7.778113 21.410683 ( 0.0000, 0.0000, 0.0000) 40 O 5.159826 7.778239 21.411479 ( 0.0000, 0.0000, 0.0000) 41 O 0.012388 6.359915 25.936659 ( 0.0000, 0.0000, 0.0000) 42 O 4.409750 7.760860 24.699728 ( 0.0000, 0.0000, 0.0000) 43 O 1.984113 7.766291 24.670717 ( 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 0.000193 -0.001126 21.419553 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198446 1.547991 21.472346 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195870 -0.017423 24.879743 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000860 1.597386 24.680362 ( 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 0.000135 3.094866 21.425885 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198261 4.635922 21.442470 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193863 3.186857 24.922710 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000098 6.214489 21.453005 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197934 7.799887 21.442206 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000322 7.709316 24.747816 ( 0.0000, 0.0000, 0.0000) 69 O 3.175987 0.075179 26.577583 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196774 6.207805 24.502435 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001847 4.629531 24.694855 ( 0.0000, 0.0000, 1.1000) 72 O 1.981635 1.584938 24.644491 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:34:19 -2.08 +inf -515.296507 3 1 -0.0036 iter: 2 00:35:20 -2.93 -2.78 -515.526903 3 1 -0.0085 iter: 3 00:36:21 -3.49 -2.31 -515.300471 2 1 -0.0061 iter: 4 00:37:22 -4.08 -2.73 -515.246528 3 1 -0.0125 iter: 5 00:38:23 -4.55 -3.10 -515.244208 2 1 +0.0011 iter: 6 00:39:25 -4.57 -3.16 -515.241958 2 1 +0.0044 iter: 7 00:40:26 -5.06 -3.41 -515.240950 2 1 +0.0041 iter: 8 00:41:27 -5.09 -3.28 -515.242110 2 1 +0.0033 iter: 9 00:42:29 -5.32 -3.39 -515.241111 3 1 +0.0023 iter: 10 00:43:29 -5.42 -3.48 -515.241227 3 1 +0.0048 iter: 11 00:44:31 -5.39 -3.48 -515.239628 3 1 +0.0055 iter: 12 00:45:31 -5.62 -3.48 -515.240468 2 1 +0.0052 iter: 13 00:46:32 -5.45 -3.61 -515.239730 3 1 +0.0056 iter: 14 00:47:34 -5.20 -3.74 -515.239832 2 1 +0.0060 iter: 15 00:48:35 -5.43 -3.84 -515.239438 2 1 +0.0064 iter: 16 00:49:36 -5.89 -3.62 -515.240607 2 1 +0.0064 iter: 17 00:50:36 -6.09 -3.75 -515.239894 2 1 +0.0067 iter: 18 00:51:38 -5.97 -3.96 -515.239902 2 1 +0.0064 iter: 19 00:52:39 -6.31 -3.99 -515.239681 2 1 +0.0069 iter: 20 00:53:40 -6.82 -3.94 -515.240216 2 1 +0.0062 iter: 21 00:54:42 -6.84 -3.91 -515.239779 2 1 +0.0067 iter: 22 00:55:43 -6.62 -4.04 -515.239825 2 1 +0.0057 Converged after 22 iterations. Dipole moment: (-59.985609, -53.829315, -0.175382) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.005835) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000004) 1 O ( 0.000000, 0.000000, -0.000006) 2 O ( 0.000000, 0.000000, -0.000007) 3 O ( 0.000000, 0.000000, -0.000007) 4 O ( 0.000000, 0.000000, 0.000007) 5 O ( 0.000000, 0.000000, 0.000026) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, -0.000137) 9 O ( 0.000000, 0.000000, -0.000110) 10 O ( 0.000000, 0.000000, -0.000004) 11 O ( 0.000000, 0.000000, -0.000004) 12 O ( 0.000000, 0.000000, -0.000016) 13 O ( 0.000000, 0.000000, -0.000040) 14 O ( 0.000000, 0.000000, -0.000004) 15 O ( 0.000000, 0.000000, -0.000006) 16 O ( 0.000000, 0.000000, -0.000008) 17 O ( 0.000000, 0.000000, -0.000008) 18 O ( 0.000000, 0.000000, 0.000009) 19 O ( 0.000000, 0.000000, 0.000004) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000070) 23 O ( 0.000000, 0.000000, 0.000014) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000154) 27 O ( 0.000000, 0.000000, 0.000036) 28 O ( 0.000000, 0.000000, 0.000032) 29 O ( 0.000000, 0.000000, -0.000011) 30 O ( 0.000000, 0.000000, -0.000019) 31 O ( 0.000000, 0.000000, -0.000008) 32 O ( 0.000000, 0.000000, -0.000008) 33 O ( 0.000000, 0.000000, 0.000016) 34 O ( 0.000000, 0.000000, -0.000007) 35 O ( 0.000000, 0.000000, -0.000003) 36 O ( 0.000000, 0.000000, -0.000003) 37 O ( 0.000000, 0.000000, 0.000142) 38 O ( 0.000000, 0.000000, 0.000126) 39 O ( 0.000000, 0.000000, -0.000011) 40 O ( 0.000000, 0.000000, -0.000012) 41 O ( 0.000000, 0.000000, 0.001262) 42 O ( 0.000000, 0.000000, -0.000051) 43 O ( 0.000000, 0.000000, -0.000046) 44 O ( 0.000000, 0.000000, -0.000017) 45 O ( 0.000000, 0.000000, -0.000058) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000067) 48 Ru ( 0.000000, 0.000000, -0.000315) 49 Ru ( 0.000000, 0.000000, -0.000098) 50 Ru ( 0.000000, 0.000000, 0.000008) 51 Ru ( 0.000000, 0.000000, -0.000424) 52 Ru ( 0.000000, 0.000000, -0.000099) 53 Ru ( 0.000000, 0.000000, 0.000736) 54 Ru ( 0.000000, 0.000000, -0.000271) 55 Ru ( 0.000000, 0.000000, -0.000055) 56 Ru ( 0.000000, 0.000000, -0.000115) 57 Ru ( 0.000000, 0.000000, 0.000016) 58 Ru ( 0.000000, 0.000000, 0.000020) 59 Ru ( 0.000000, 0.000000, 0.000155) 60 Ru ( 0.000000, 0.000000, -0.000072) 61 Ru ( 0.000000, 0.000000, -0.001117) 62 Ru ( 0.000000, 0.000000, -0.000184) 63 Ru ( 0.000000, 0.000000, 0.000138) 64 Ru ( 0.000000, 0.000000, 0.000045) 65 Ru ( 0.000000, 0.000000, 0.000101) 66 Ru ( 0.000000, 0.000000, -0.000045) 67 Ru ( 0.000000, 0.000000, 0.000120) 68 Ru ( 0.000000, 0.000000, 0.002515) 69 O ( 0.000000, 0.000000, 0.000638) 70 Ni ( 0.000000, 0.000000, 0.000996) 71 Ni ( 0.000000, 0.000000, 0.001107) 72 O ( 0.000000, 0.000000, -0.000036) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +373.275770 Potential: -531.893965 External: +0.000000 XC: -379.825590 Entropy (-ST): -0.512847 Local: +23.460383 -------------------------- Free energy: -515.496248 Extrapolated: -515.239825 Dipole-layer corrected work functions: 5.694550, 6.226643 eV Spin contamination: 0.004728 electrons Fermi level: -5.96060 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.02602 0.26241 -6.02614 0.26256 0 338 -5.97626 0.19256 -5.97609 0.19228 0 339 -5.92900 0.11568 -5.92879 0.11537 0 340 -5.90501 0.08252 -5.90480 0.08225 1 337 -5.99841 0.22684 -5.99827 0.22665 1 338 -5.95997 0.16562 -5.95998 0.16564 1 339 -5.94098 0.13438 -5.94088 0.13423 1 340 -5.90962 0.08838 -5.90926 0.08790 No gap Forces in eV/Ang: 0 O -0.00012 -0.00989 -0.30348 1 O 0.00041 -0.01267 0.54312 2 O -0.45655 -0.00331 -0.68506 3 O 0.45673 -0.00343 -0.68508 4 O 0.00486 0.11969 0.05360 5 O 0.00182 -0.01520 0.15183 6 O 0.03804 -0.00633 -0.05562 7 O -0.03810 -0.00589 -0.05547 8 O -0.00274 -0.01903 0.12569 9 O -0.00309 -0.00226 0.02356 10 O -0.08041 0.00639 0.09715 11 O 0.07931 0.01087 0.10166 12 O 0.00057 -0.04394 -0.05597 13 O 0.10853 0.11559 0.78536 14 O 0.00012 -0.00488 -0.35704 15 O 0.00037 0.00275 0.60281 16 O -0.44170 -0.00350 -0.68879 17 O 0.44153 -0.00342 -0.68868 18 O 0.00050 0.01308 0.13873 19 O 0.00438 -0.18043 0.47609 20 O -0.01620 0.00026 -0.04612 21 O 0.01568 -0.00024 -0.04635 22 O -0.00588 0.18440 -0.00494 23 O -0.00537 0.00504 0.12435 24 O 0.08195 -0.00008 -0.00854 25 O -0.08296 -0.00112 -0.00429 26 O 0.04503 0.27857 -0.04918 27 O 0.08870 0.31033 0.66201 28 O -0.06341 0.31023 0.64286 29 O 0.00026 -0.00811 -0.36080 30 O 0.00015 -0.01028 0.54010 31 O -0.45441 0.00751 -0.67620 32 O 0.45415 0.00727 -0.67628 33 O 0.00139 -0.09175 -0.04747 34 O 0.00257 0.07925 0.65881 35 O 0.00340 -0.00274 -0.02480 36 O -0.00338 -0.00232 -0.02506 37 O 0.00295 -0.05148 -0.08808 38 O 0.00339 0.08274 0.12599 39 O 0.00128 0.01594 0.02692 40 O 0.00099 0.01261 0.00526 41 O -0.00038 -0.18835 -0.00280 42 O 0.05538 -0.15078 -0.00669 43 O -0.04790 -0.13676 0.00642 44 O 0.00018 0.00429 1.39527 45 O -0.00015 0.00198 1.39407 46 O 0.00004 0.00470 1.37628 47 Ru 0.00016 0.00193 1.68705 48 Ru -0.00017 0.02016 -2.38938 49 Ru -0.00201 0.04826 0.10659 50 Ru -0.00121 0.04384 -0.39868 51 Ru -0.00308 -0.03902 -0.03750 52 Ru -0.00124 -0.20522 0.37119 53 Ru -0.00925 -0.02209 -0.15175 54 Ru -0.01005 -0.31219 -0.23959 55 Ru 0.00006 0.00235 1.71128 56 Ru -0.00014 0.02909 -2.36507 57 Ru -0.00092 -0.01229 0.18147 58 Ru -0.00170 0.06370 -0.41483 59 Ru -0.00071 0.19657 0.12579 60 Ru -0.00191 0.31295 0.05729 61 Ru 0.01800 -0.39949 -4.04783 62 Ru -0.00002 -0.00573 1.70789 63 Ru 0.00019 -0.05091 -2.36293 64 Ru -0.00012 -0.01919 0.23266 65 Ru 0.00016 -0.06765 -0.32825 66 Ru 0.00041 -0.08694 0.09311 67 Ru 0.00023 -0.11330 0.06706 68 Ru -0.00185 -0.14325 -0.00498 69 O 0.00129 -0.07356 -0.06037 70 Ni -0.00095 -0.18316 0.08575 71 Ni 0.00173 0.03335 -0.17107 72 O -0.12207 0.15190 0.80712 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197305 -0.000167 20.160466 ( 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 -0.003315 0.000707 23.359988 ( 0.0000, 0.0000, 0.0000) 9 O 3.202614 -0.000344 22.735912 ( 0.0000, 0.0000, 0.0000) 10 O 1.253548 1.537509 21.397783 ( 0.0000, 0.0000, 0.0000) 11 O 5.142692 1.537252 21.395584 ( 0.0000, 0.0000, 0.0000) 12 O 0.001045 0.016457 25.746353 ( 0.0000, 0.0000, 0.0000) 13 O 4.412534 1.590005 24.673279 ( 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 3.197535 3.106957 20.165514 ( 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 -0.003531 3.021235 23.327785 ( 0.0000, 0.0000, 0.0000) 23 O 3.200779 3.110639 22.710839 ( 0.0000, 0.0000, 0.0000) 24 O 1.242593 4.652009 21.422923 ( 0.0000, 0.0000, 0.0000) 25 O 5.153254 4.652418 21.420762 ( 0.0000, 0.0000, 0.0000) 26 O 0.005046 3.018418 25.859411 ( 0.0000, 0.0000, 0.0000) 27 O 4.419556 4.683252 24.728322 ( 0.0000, 0.0000, 0.0000) 28 O 1.969839 4.682997 24.720380 ( 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 3.197197 6.214343 20.165478 ( 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 -0.003480 6.251276 23.377604 ( 0.0000, 0.0000, 0.0000) 38 O 3.198589 6.217091 22.561206 ( 0.0000, 0.0000, 0.0000) 39 O 1.235754 7.778311 21.410919 ( 0.0000, 0.0000, 0.0000) 40 O 5.159809 7.778404 21.411492 ( 0.0000, 0.0000, 0.0000) 41 O 0.012389 6.357765 25.936824 ( 0.0000, 0.0000, 0.0000) 42 O 4.410311 7.759243 24.699718 ( 0.0000, 0.0000, 0.0000) 43 O 1.983611 7.764796 24.670848 ( 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 0.000160 -0.001537 21.419178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198431 1.545639 21.476399 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195787 -0.017301 24.877388 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000962 1.593633 24.677578 ( 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 0.000127 3.096946 21.427274 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198239 4.639400 21.443252 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194032 3.182208 24.882982 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000095 6.213541 21.454025 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197936 7.798662 21.443074 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000344 7.708247 24.747538 ( 0.0000, 0.0000, 0.0000) 69 O 3.175998 0.074536 26.577834 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196764 6.205943 24.503387 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001832 4.629968 24.693236 ( 0.0000, 0.0000, 1.1000) 72 O 1.980676 1.586640 24.652763 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:58:36 -2.16 +inf -515.698600 3 1 +0.0070 iter: 2 00:59:38 -2.60 -2.38 -520.854420 3 1 +0.0073 iter: 3 01:00:39 -2.93 -1.69 -515.479413 3 1 +0.0059 iter: 4 01:01:39 -3.81 -2.80 -515.444661 3 1 +0.0052 iter: 5 01:02:41 -4.41 -3.17 -515.443042 3 1 +0.0060 iter: 6 01:03:43 -4.80 -3.27 -515.439669 3 1 +0.0069 iter: 7 01:04:44 -5.00 -3.34 -515.441907 2 1 +0.0033 iter: 8 01:05:45 -5.37 -3.30 -515.438143 3 1 +0.0033 iter: 9 01:06:46 -5.01 -3.37 -515.437333 3 1 +0.0022 iter: 10 01:07:47 -5.08 -3.54 -515.436721 2 1 +0.0006 iter: 11 01:08:49 -5.43 -3.59 -515.437388 2 1 +0.0020 iter: 12 01:09:50 -5.76 -3.57 -515.436320 2 1 -0.0005 iter: 13 01:10:51 -5.53 -3.54 -515.436840 3 1 +0.0045 iter: 14 01:11:52 -5.31 -3.75 -515.436674 3 1 +0.0023 iter: 15 01:12:53 -5.38 -3.84 -515.437027 2 1 +0.0098 iter: 16 01:13:55 -5.66 -3.79 -515.436142 2 1 +0.0103 iter: 17 01:14:57 -6.00 -3.67 -515.436717 2 1 +0.0100 iter: 18 01:15:58 -6.08 -3.89 -515.436515 2 1 +0.0116 iter: 19 01:16:59 -6.20 -3.99 -515.436504 2 1 +0.0084 iter: 20 01:18:00 -6.44 -4.00 -515.436026 2 1 +0.0071 Converged after 20 iterations. Dipole moment: (-60.002334, -53.889048, -0.186329) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.006745) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000008) 1 O ( 0.000000, 0.000000, 0.000007) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000006) 4 O ( 0.000000, 0.000000, 0.000012) 5 O ( 0.000000, 0.000000, 0.000020) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000098) 9 O ( 0.000000, 0.000000, -0.000097) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000049) 13 O ( 0.000000, 0.000000, -0.000040) 14 O ( 0.000000, 0.000000, -0.000006) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000008) 17 O ( 0.000000, 0.000000, -0.000008) 18 O ( 0.000000, 0.000000, 0.000018) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000021) 23 O ( 0.000000, 0.000000, 0.000033) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000153) 27 O ( 0.000000, 0.000000, 0.000123) 28 O ( 0.000000, 0.000000, 0.000113) 29 O ( 0.000000, 0.000000, -0.000012) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, -0.000008) 32 O ( 0.000000, 0.000000, -0.000008) 33 O ( 0.000000, 0.000000, 0.000025) 34 O ( 0.000000, 0.000000, -0.000007) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, 0.000070) 38 O ( 0.000000, 0.000000, 0.000069) 39 O ( 0.000000, 0.000000, -0.000011) 40 O ( 0.000000, 0.000000, -0.000011) 41 O ( 0.000000, 0.000000, 0.001088) 42 O ( 0.000000, 0.000000, -0.000055) 43 O ( 0.000000, 0.000000, -0.000054) 44 O ( 0.000000, 0.000000, 0.000045) 45 O ( 0.000000, 0.000000, 0.000073) 46 O ( 0.000000, 0.000000, 0.000006) 47 Ru ( 0.000000, 0.000000, -0.000070) 48 Ru ( 0.000000, 0.000000, 0.000243) 49 Ru ( 0.000000, 0.000000, -0.000063) 50 Ru ( 0.000000, 0.000000, 0.000012) 51 Ru ( 0.000000, 0.000000, -0.000429) 52 Ru ( 0.000000, 0.000000, 0.000051) 53 Ru ( 0.000000, 0.000000, 0.000910) 54 Ru ( 0.000000, 0.000000, -0.000067) 55 Ru ( 0.000000, 0.000000, -0.000094) 56 Ru ( 0.000000, 0.000000, 0.000141) 57 Ru ( 0.000000, 0.000000, 0.000020) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, 0.000048) 60 Ru ( 0.000000, 0.000000, -0.000019) 61 Ru ( 0.000000, 0.000000, -0.000401) 62 Ru ( 0.000000, 0.000000, -0.000184) 63 Ru ( 0.000000, 0.000000, -0.000019) 64 Ru ( 0.000000, 0.000000, 0.000018) 65 Ru ( 0.000000, 0.000000, 0.000084) 66 Ru ( 0.000000, 0.000000, -0.000117) 67 Ru ( 0.000000, 0.000000, 0.000201) 68 Ru ( 0.000000, 0.000000, 0.002212) 69 O ( 0.000000, 0.000000, 0.000711) 70 Ni ( 0.000000, 0.000000, 0.000406) 71 Ni ( 0.000000, 0.000000, 0.000647) 72 O ( 0.000000, 0.000000, -0.000037) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +373.855990 Potential: -532.463356 External: +0.000000 XC: -380.039296 Entropy (-ST): -0.511149 Local: +23.466211 -------------------------- Free energy: -515.691600 Extrapolated: -515.436026 Dipole-layer corrected work functions: 5.697056, 6.262363 eV Spin contamination: 0.003007 electrons Fermi level: -5.97971 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.04066 0.25729 -6.04055 0.25716 0 338 -5.99679 0.19485 -5.99659 0.19454 0 339 -5.94793 0.11541 -5.94772 0.11509 0 340 -5.92331 0.08151 -5.92308 0.08123 1 337 -6.01303 0.22023 -6.01284 0.21996 1 338 -5.97698 0.16212 -5.97698 0.16212 1 339 -5.96599 0.14394 -5.96571 0.14348 1 340 -5.92957 0.08947 -5.92931 0.08912 No gap Forces in eV/Ang: 0 O -0.00009 -0.01054 -0.30221 1 O 0.00039 -0.01240 0.54322 2 O -0.46188 -0.00366 -0.68790 3 O 0.46209 -0.00380 -0.68793 4 O 0.00424 0.09729 0.07897 5 O 0.00176 -0.01673 0.15464 6 O 0.03507 -0.00399 -0.06068 7 O -0.03508 -0.00355 -0.06043 8 O -0.00591 -0.02458 0.11301 9 O -0.00327 0.01722 0.08525 10 O -0.07153 0.01486 0.11620 11 O 0.07052 0.01831 0.11967 12 O -0.00028 -0.06087 -0.08209 13 O 0.11511 0.08718 0.67658 14 O 0.00014 -0.00613 -0.35696 15 O 0.00032 0.00568 0.59322 16 O -0.44634 -0.00359 -0.69047 17 O 0.44618 -0.00352 -0.69036 18 O 0.00039 0.01401 0.12541 19 O 0.00435 -0.17554 0.47311 20 O -0.01806 -0.00336 -0.05150 21 O 0.01759 -0.00382 -0.05171 22 O -0.01015 0.17907 0.00692 23 O -0.00641 -0.01300 0.35893 24 O 0.07409 0.00602 0.00177 25 O -0.07505 0.00516 0.00644 26 O 0.04475 0.25578 -0.10107 27 O 0.04136 0.26785 0.64037 28 O -0.03033 0.27056 0.63407 29 O 0.00024 -0.00667 -0.36072 30 O 0.00014 -0.01217 0.53782 31 O -0.45876 0.00737 -0.67845 32 O 0.45852 0.00715 -0.67857 33 O 0.00126 -0.07602 0.00201 34 O 0.00273 0.07408 0.65731 35 O -0.00213 -0.00092 -0.02385 36 O 0.00211 -0.00047 -0.02395 37 O 0.00276 -0.04904 -0.08520 38 O 0.00398 0.07865 0.10663 39 O -0.00010 0.00993 0.03082 40 O 0.00248 0.00661 0.01140 41 O -0.00348 -0.17022 -0.01596 42 O 0.05730 -0.13296 -0.01492 43 O -0.04674 -0.11483 -0.00630 44 O 0.00021 0.00314 1.38130 45 O -0.00021 0.00264 1.38511 46 O 0.00004 0.00422 1.36749 47 Ru 0.00016 0.00255 1.69101 48 Ru -0.00012 0.01590 -2.41215 49 Ru -0.00193 0.05668 0.11190 50 Ru -0.00122 0.05095 -0.39859 51 Ru -0.00193 -0.02782 -0.05086 52 Ru -0.00027 -0.14924 0.18957 53 Ru -0.00953 -0.12050 -0.05749 54 Ru -0.00775 -0.20259 -0.09452 55 Ru 0.00006 0.00261 1.71596 56 Ru -0.00006 0.03039 -2.38733 57 Ru -0.00079 -0.01608 0.21143 58 Ru -0.00177 0.06184 -0.41832 59 Ru -0.00078 0.14380 0.07681 60 Ru -0.00077 0.23196 -0.05824 61 Ru 0.01629 -0.23149 -3.97186 62 Ru -0.00004 -0.00559 1.71049 63 Ru 0.00016 -0.04709 -2.38746 64 Ru -0.00020 -0.02393 0.22014 65 Ru 0.00017 -0.07223 -0.33227 66 Ru 0.00051 -0.05257 0.05483 67 Ru 0.00011 -0.07778 0.01699 68 Ru -0.00072 -0.17283 0.02165 69 O 0.00106 -0.08625 -0.08150 70 Ni -0.00041 -0.15184 0.05350 71 Ni 0.00290 0.01201 -0.17885 72 O -0.12919 0.12687 0.71983 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197350 0.001126 20.161046 ( 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 -0.003356 0.000644 23.361504 ( 0.0000, 0.0000, 0.0000) 9 O 3.202578 -0.000050 22.736546 ( 0.0000, 0.0000, 0.0000) 10 O 1.252803 1.537580 21.398837 ( 0.0000, 0.0000, 0.0000) 11 O 5.143431 1.537364 21.396676 ( 0.0000, 0.0000, 0.0000) 12 O 0.001045 0.015994 25.745533 ( 0.0000, 0.0000, 0.0000) 13 O 4.413327 1.591305 24.680627 ( 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 3.197540 3.107100 20.166543 ( 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 -0.003623 3.023333 23.327492 ( 0.0000, 0.0000, 0.0000) 23 O 3.200715 3.110493 22.714971 ( 0.0000, 0.0000, 0.0000) 24 O 1.243359 4.652012 21.422884 ( 0.0000, 0.0000, 0.0000) 25 O 5.152479 4.652411 21.420769 ( 0.0000, 0.0000, 0.0000) 26 O 0.005473 3.021797 25.859113 ( 0.0000, 0.0000, 0.0000) 27 O 4.420206 4.686320 24.734650 ( 0.0000, 0.0000, 0.0000) 28 O 1.969261 4.686090 24.726734 ( 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 3.197210 6.213306 20.165329 ( 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 -0.003451 6.250696 23.376647 ( 0.0000, 0.0000, 0.0000) 38 O 3.198629 6.217802 22.562067 ( 0.0000, 0.0000, 0.0000) 39 O 1.235799 7.778474 21.411185 ( 0.0000, 0.0000, 0.0000) 40 O 5.159790 7.778533 21.411549 ( 0.0000, 0.0000, 0.0000) 41 O 0.012358 6.355566 25.936973 ( 0.0000, 0.0000, 0.0000) 42 O 4.410919 7.757695 24.699652 ( 0.0000, 0.0000, 0.0000) 43 O 1.983090 7.763407 24.670884 ( 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 0.000139 -0.001853 21.418639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198424 1.543634 21.478785 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195703 -0.018055 24.875459 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001043 1.590564 24.676068 ( 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 0.000117 3.098586 21.428251 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198228 4.642323 21.442901 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194182 3.178849 24.843123 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000091 6.212892 21.454709 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197936 7.797731 21.443541 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000356 7.707041 24.747400 ( 0.0000, 0.0000, 0.0000) 69 O 3.176007 0.073788 26.578410 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196759 6.204345 24.504074 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001804 4.630248 24.691530 ( 0.0000, 0.0000, 1.1000) 72 O 1.979772 1.588242 24.660491 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:20:54 -2.00 +inf -530.523513 3 1 +0.0029 iter: 2 01:21:55 -1.25 -1.57 -637.587542 36 1 +0.0006 iter: 3 01:22:56 -1.63 -1.18 -517.127552 36 1 +0.0034 iter: 4 01:23:57 -2.07 -2.00 -515.845717 3 1 +0.0029 iter: 5 01:24:58 -3.01 -2.44 -515.658786 3 1 +0.0030 iter: 6 01:25:59 -3.62 -2.89 -515.640152 3 1 +0.0033 iter: 7 01:27:00 -3.99 -3.08 -515.635249 2 1 +0.0037 iter: 8 01:28:01 -4.50 -3.15 -515.629997 2 1 +0.0031 iter: 9 01:29:03 -4.62 -3.23 -515.636026 2 1 +0.0028 iter: 10 01:30:04 -4.86 -3.12 -515.625946 2 1 +0.0031 iter: 11 01:31:05 -5.00 -3.35 -515.625305 2 1 +0.0033 iter: 12 01:32:06 -5.28 -3.40 -515.624695 3 1 +0.0025 iter: 13 01:33:07 -5.42 -3.44 -515.628742 2 1 +0.0021 iter: 14 01:34:09 -5.45 -3.29 -515.624383 3 1 +0.0024 iter: 15 01:35:09 -5.34 -3.56 -515.624226 3 1 +0.0027 iter: 16 01:36:10 -5.29 -3.64 -515.623688 3 1 +0.0021 iter: 17 01:37:11 -5.47 -3.69 -515.625350 2 1 +0.0019 iter: 18 01:38:12 -5.78 -3.55 -515.623495 2 1 +0.0022 iter: 19 01:39:14 -5.85 -3.77 -515.623455 2 1 +0.0024 iter: 20 01:40:15 -5.80 -3.86 -515.623298 2 1 +0.0018 iter: 21 01:41:15 -6.06 -3.89 -515.623907 2 1 +0.0019 iter: 22 01:42:17 -6.61 -3.79 -515.623130 2 1 +0.0016 iter: 23 01:43:18 -6.65 -3.89 -515.623288 2 1 +0.0015 iter: 24 01:44:19 -6.42 -3.95 -515.623258 2 1 +0.0018 iter: 25 01:45:20 -6.66 -3.99 -515.623410 2 1 +0.0020 iter: 26 01:46:21 -6.96 -4.01 -515.623039 2 1 +0.0019 Converged after 26 iterations. Dipole moment: (-60.016486, -53.895236, -0.201581) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001870) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000008) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000040) 9 O ( 0.000000, 0.000000, -0.000038) 10 O ( 0.000000, 0.000000, -0.000003) 11 O ( 0.000000, 0.000000, -0.000003) 12 O ( 0.000000, 0.000000, 0.000006) 13 O ( 0.000000, 0.000000, -0.000006) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, -0.000003) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000003) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000011) 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, 0.000037) 27 O ( 0.000000, 0.000000, 0.000039) 28 O ( 0.000000, 0.000000, 0.000036) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, -0.000005) 31 O ( 0.000000, 0.000000, -0.000003) 32 O ( 0.000000, 0.000000, -0.000003) 33 O ( 0.000000, 0.000000, 0.000009) 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, 0.000017) 38 O ( 0.000000, 0.000000, 0.000014) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000003) 41 O ( 0.000000, 0.000000, 0.000385) 42 O ( 0.000000, 0.000000, -0.000017) 43 O ( 0.000000, 0.000000, -0.000016) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000024) 48 Ru ( 0.000000, 0.000000, -0.000042) 49 Ru ( 0.000000, 0.000000, -0.000014) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000176) 52 Ru ( 0.000000, 0.000000, -0.000071) 53 Ru ( 0.000000, 0.000000, 0.000249) 54 Ru ( 0.000000, 0.000000, -0.000099) 55 Ru ( 0.000000, 0.000000, -0.000026) 56 Ru ( 0.000000, 0.000000, 0.000020) 57 Ru ( 0.000000, 0.000000, 0.000027) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, 0.000023) 60 Ru ( 0.000000, 0.000000, -0.000029) 61 Ru ( 0.000000, 0.000000, 0.000129) 62 Ru ( 0.000000, 0.000000, -0.000064) 63 Ru ( 0.000000, 0.000000, -0.000009) 64 Ru ( 0.000000, 0.000000, 0.000005) 65 Ru ( 0.000000, 0.000000, 0.000054) 66 Ru ( 0.000000, 0.000000, -0.000058) 67 Ru ( 0.000000, 0.000000, 0.000030) 68 Ru ( 0.000000, 0.000000, 0.000836) 69 O ( 0.000000, 0.000000, 0.000223) 70 Ni ( 0.000000, 0.000000, 0.000161) 71 Ni ( 0.000000, 0.000000, 0.000036) 72 O ( 0.000000, 0.000000, -0.000005) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +373.189349 Potential: -531.872062 External: +0.000000 XC: -380.148308 Entropy (-ST): -0.508380 Local: +23.462172 -------------------------- Free energy: -515.877229 Extrapolated: -515.623039 Dipole-layer corrected work functions: 5.694258, 6.305838 eV Spin contamination: 0.001071 electrons Fermi level: -6.00005 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05818 0.25394 -6.05815 0.25391 0 338 -6.01714 0.19487 -6.01709 0.19480 0 339 -5.96683 0.11325 -5.96679 0.11320 0 340 -5.94302 0.08074 -5.94295 0.08065 1 337 -6.02830 0.21253 -6.02825 0.21246 1 338 -5.99737 0.16220 -5.99738 0.16221 1 339 -5.99274 0.15450 -5.99266 0.15437 1 340 -5.95074 0.09055 -5.95065 0.09044 No gap Forces in eV/Ang: 0 O -0.00005 -0.01188 -0.29708 1 O 0.00037 -0.01376 0.53901 2 O -0.46627 -0.00412 -0.68345 3 O 0.46648 -0.00427 -0.68347 4 O 0.00355 0.06624 0.09138 5 O 0.00164 -0.01477 0.15515 6 O 0.02890 -0.00274 -0.05919 7 O -0.02888 -0.00225 -0.05888 8 O -0.00893 -0.04486 0.08033 9 O -0.00353 0.02831 0.10883 10 O -0.05975 0.01540 0.11965 11 O 0.05858 0.01775 0.12119 12 O -0.00062 -0.06698 -0.08177 13 O 0.11900 0.06491 0.56647 14 O 0.00015 -0.00574 -0.35028 15 O 0.00027 0.00930 0.58335 16 O -0.45032 -0.00370 -0.68453 17 O 0.45017 -0.00364 -0.68441 18 O 0.00019 0.01515 0.10267 19 O 0.00436 -0.17377 0.47131 20 O -0.02343 -0.00524 -0.04969 21 O 0.02297 -0.00572 -0.04989 22 O -0.01374 0.17423 0.03839 23 O -0.00938 -0.02332 0.48195 24 O 0.06611 0.01446 -0.00029 25 O -0.06701 0.01393 0.00431 26 O 0.03979 0.21276 -0.11893 27 O 0.01375 0.21279 0.62130 28 O -0.00288 0.20471 0.62615 29 O 0.00021 -0.00581 -0.35428 30 O 0.00014 -0.01278 0.52834 31 O -0.46232 0.00732 -0.67295 32 O 0.46208 0.00710 -0.67310 33 O 0.00103 -0.05248 0.03208 34 O 0.00273 0.06924 0.65330 35 O -0.00739 -0.00013 -0.02051 36 O 0.00739 0.00035 -0.02060 37 O 0.00260 -0.05057 -0.06677 38 O 0.00443 0.07558 0.10875 39 O 0.00022 0.00765 0.03042 40 O 0.00209 0.00439 0.01289 41 O -0.00803 -0.14882 -0.02120 42 O 0.05512 -0.12951 -0.01626 43 O -0.04239 -0.10933 -0.01244 44 O 0.00025 0.00229 1.37569 45 O -0.00027 0.00371 1.38043 46 O -0.00001 0.00275 1.36684 47 Ru 0.00016 0.00254 1.70714 48 Ru -0.00007 0.01158 -2.40309 49 Ru -0.00177 0.06738 0.11911 50 Ru -0.00126 0.05638 -0.39213 51 Ru -0.00125 -0.01339 -0.05665 52 Ru 0.00031 -0.12188 0.07856 53 Ru -0.00991 -0.16874 0.11776 54 Ru -0.00448 -0.07444 0.08062 55 Ru 0.00007 0.00293 1.73252 56 Ru 0.00001 0.03033 -2.37960 57 Ru -0.00072 -0.01863 0.23608 58 Ru -0.00180 0.06078 -0.41581 59 Ru -0.00057 0.11000 0.04725 60 Ru -0.00008 0.18528 -0.12397 61 Ru 0.01814 -0.08249 -3.84834 62 Ru -0.00005 -0.00505 1.72640 63 Ru 0.00016 -0.04204 -2.38131 64 Ru -0.00022 -0.03172 0.21592 65 Ru 0.00009 -0.07646 -0.33212 66 Ru 0.00055 -0.03851 0.03306 67 Ru 0.00013 -0.04893 -0.01117 68 Ru -0.00046 -0.21861 0.06725 69 O 0.00189 -0.08798 -0.17268 70 Ni -0.00066 -0.12526 0.04385 71 Ni 0.00293 0.00506 -0.17881 72 O -0.12793 0.07914 0.60775 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197392 0.002254 20.161655 ( 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 -0.003422 0.000408 23.362842 ( 0.0000, 0.0000, 0.0000) 9 O 3.202537 0.000395 22.737260 ( 0.0000, 0.0000, 0.0000) 10 O 1.252147 1.537607 21.399880 ( 0.0000, 0.0000, 0.0000) 11 O 5.144079 1.537427 21.397738 ( 0.0000, 0.0000, 0.0000) 12 O 0.001044 0.015537 25.744756 ( 0.0000, 0.0000, 0.0000) 13 O 4.414037 1.592610 24.687337 ( 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 3.197543 3.107261 20.167263 ( 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 -0.003749 3.025578 23.327415 ( 0.0000, 0.0000, 0.0000) 23 O 3.200615 3.110250 22.720436 ( 0.0000, 0.0000, 0.0000) 24 O 1.244080 4.652086 21.422768 ( 0.0000, 0.0000, 0.0000) 25 O 5.151748 4.652475 21.420699 ( 0.0000, 0.0000, 0.0000) 26 O 0.005845 3.025130 25.858991 ( 0.0000, 0.0000, 0.0000) 27 O 4.420741 4.689056 24.740981 ( 0.0000, 0.0000, 0.0000) 28 O 1.968819 4.688709 24.733235 ( 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 3.197221 6.212383 20.165365 ( 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 -0.003423 6.250035 23.375843 ( 0.0000, 0.0000, 0.0000) 38 O 3.198675 6.218479 22.562954 ( 0.0000, 0.0000, 0.0000) 39 O 1.235872 7.778655 21.411429 ( 0.0000, 0.0000, 0.0000) 40 O 5.159744 7.778678 21.411588 ( 0.0000, 0.0000, 0.0000) 41 O 0.012278 6.353319 25.937216 ( 0.0000, 0.0000, 0.0000) 42 O 4.411529 7.756006 24.699621 ( 0.0000, 0.0000, 0.0000) 43 O 1.982580 7.761890 24.670914 ( 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 0.000122 -0.002038 21.418030 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198421 1.541562 21.480495 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195618 -0.019022 24.874917 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001091 1.588325 24.676141 ( 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 0.000109 3.100067 21.429092 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198222 4.645200 21.442087 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194359 3.176427 24.803197 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000086 6.212264 21.455291 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197937 7.796983 21.443910 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000370 7.705494 24.747630 ( 0.0000, 0.0000, 0.0000) 69 O 3.176026 0.073068 26.578453 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196749 6.202917 24.504804 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001778 4.630569 24.689817 ( 0.0000, 0.0000, 1.1000) 72 O 1.979023 1.589488 24.667494 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:49:14 -2.09 +inf -522.842530 4 1 +0.0004 iter: 2 01:50:15 -1.55 -1.74 -586.381766 36 1 -0.0000 iter: 3 01:51:17 -1.87 -1.27 -515.996136 35 1 +0.0007 iter: 4 01:52:18 -2.56 -2.46 -515.823747 3 1 +0.0008 iter: 5 01:53:19 -3.27 -2.99 -515.813325 2 1 +0.0007 iter: 6 01:54:21 -3.73 -3.12 -515.807821 2 1 +0.0007 iter: 7 01:55:21 -4.46 -3.25 -515.806917 2 1 +0.0007 iter: 8 01:56:22 -4.60 -3.12 -515.805685 2 1 +0.0007 iter: 9 01:57:24 -4.93 -3.31 -515.802478 3 1 +0.0006 iter: 10 01:58:25 -4.95 -3.42 -515.802119 2 1 +0.0009 iter: 11 01:59:27 -5.26 -3.45 -515.800883 3 1 +0.0011 iter: 12 02:00:27 -5.49 -3.47 -515.802535 2 1 +0.0012 iter: 13 02:01:28 -5.52 -3.43 -515.801292 3 1 +0.0007 iter: 14 02:02:29 -5.40 -3.58 -515.801354 3 1 +0.0007 iter: 15 02:03:31 -5.39 -3.60 -515.800203 3 1 +0.0006 iter: 16 02:04:32 -5.70 -3.61 -515.800796 2 1 +0.0005 iter: 17 02:05:32 -5.67 -3.75 -515.800259 2 1 +0.0010 iter: 18 02:06:34 -5.60 -3.86 -515.800191 2 1 +0.0010 iter: 19 02:07:35 -5.89 -3.90 -515.799871 2 1 +0.0010 iter: 20 02:08:36 -6.42 -3.82 -515.800595 2 1 +0.0010 iter: 21 02:09:37 -6.43 -3.82 -515.800062 2 1 +0.0011 iter: 22 02:10:38 -6.36 -3.97 -515.800043 2 1 +0.0008 iter: 23 02:11:39 -6.56 -4.00 -515.799870 2 1 +0.0009 iter: 24 02:12:41 -7.05 -3.99 -515.800209 2 1 +0.0006 iter: 25 02:13:42 -6.97 -4.00 -515.799977 2 1 +0.0006 iter: 26 02:14:43 -6.55 -4.08 -515.799976 2 1 +0.0006 Converged after 26 iterations. Dipole moment: (-60.021386, -53.880615, -0.213075) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000594) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000004) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000018) 9 O ( 0.000000, 0.000000, -0.000016) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, 0.000010) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000003) 16 O ( 0.000000, 0.000000, -0.000002) 17 O ( 0.000000, 0.000000, -0.000002) 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, 0.000001) 23 O ( 0.000000, 0.000000, -0.000004) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000009) 27 O ( 0.000000, 0.000000, 0.000014) 28 O ( 0.000000, 0.000000, 0.000013) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, -0.000004) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000014) 38 O ( 0.000000, 0.000000, 0.000009) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, -0.000002) 41 O ( 0.000000, 0.000000, 0.000147) 42 O ( 0.000000, 0.000000, -0.000005) 43 O ( 0.000000, 0.000000, -0.000005) 44 O ( 0.000000, 0.000000, -0.000009) 45 O ( 0.000000, 0.000000, -0.000006) 46 O ( 0.000000, 0.000000, -0.000006) 47 Ru ( 0.000000, 0.000000, -0.000015) 48 Ru ( 0.000000, 0.000000, -0.000042) 49 Ru ( 0.000000, 0.000000, -0.000009) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000128) 52 Ru ( 0.000000, 0.000000, -0.000045) 53 Ru ( 0.000000, 0.000000, 0.000083) 54 Ru ( 0.000000, 0.000000, -0.000039) 55 Ru ( 0.000000, 0.000000, -0.000017) 56 Ru ( 0.000000, 0.000000, -0.000016) 57 Ru ( 0.000000, 0.000000, 0.000016) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, 0.000009) 60 Ru ( 0.000000, 0.000000, -0.000030) 61 Ru ( 0.000000, 0.000000, 0.000063) 62 Ru ( 0.000000, 0.000000, -0.000044) 63 Ru ( 0.000000, 0.000000, -0.000035) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, 0.000034) 66 Ru ( 0.000000, 0.000000, -0.000028) 67 Ru ( 0.000000, 0.000000, 0.000023) 68 Ru ( 0.000000, 0.000000, 0.000353) 69 O ( 0.000000, 0.000000, 0.000083) 70 Ni ( 0.000000, 0.000000, 0.000075) 71 Ni ( 0.000000, 0.000000, 0.000076) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +373.633175 Potential: -532.291020 External: +0.000000 XC: -380.354104 Entropy (-ST): -0.504732 Local: +23.464338 -------------------------- Free energy: -516.052342 Extrapolated: -515.799976 Dipole-layer corrected work functions: 5.693564, 6.340017 eV Spin contamination: 0.000688 electrons Fermi level: -6.01679 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07319 0.25182 -6.07320 0.25183 0 338 -6.03357 0.19438 -6.03356 0.19436 0 339 -5.98158 0.11029 -5.98156 0.11027 0 340 -5.95904 0.07985 -5.95901 0.07982 1 337 -6.04063 0.20567 -6.04062 0.20564 1 338 -6.01608 0.16548 -6.01606 0.16545 1 339 -6.01382 0.16172 -6.01382 0.16172 1 340 -5.96928 0.09295 -5.96925 0.09291 No gap Forces in eV/Ang: 0 O -0.00002 -0.01322 -0.29848 1 O 0.00037 -0.01587 0.54477 2 O -0.46505 -0.00445 -0.68485 3 O 0.46524 -0.00462 -0.68485 4 O 0.00291 0.03356 0.09893 5 O 0.00160 -0.01252 0.16081 6 O 0.03116 -0.00147 -0.05599 7 O -0.03112 -0.00095 -0.05560 8 O -0.01184 -0.05967 0.04813 9 O -0.00344 0.03119 0.13705 10 O -0.05356 0.02251 0.12366 11 O 0.05203 0.02393 0.12311 12 O -0.00087 -0.07885 -0.07920 13 O 0.13024 0.03249 0.45110 14 O 0.00018 -0.00553 -0.35090 15 O 0.00024 0.01268 0.58367 16 O -0.44877 -0.00398 -0.68438 17 O 0.44863 -0.00392 -0.68425 18 O 0.00002 0.01443 0.09373 19 O 0.00436 -0.17310 0.48107 20 O -0.02058 -0.00675 -0.04674 21 O 0.02013 -0.00725 -0.04693 22 O -0.01633 0.18290 0.08807 23 O -0.00854 -0.02932 0.51163 24 O 0.05791 0.02241 0.00221 25 O -0.05887 0.02206 0.00647 26 O 0.03086 0.17846 -0.15670 27 O -0.02296 0.17857 0.61286 28 O 0.03714 0.15091 0.60691 29 O 0.00019 -0.00493 -0.35482 30 O 0.00014 -0.01190 0.53082 31 O -0.46052 0.00735 -0.67346 32 O 0.46029 0.00715 -0.67362 33 O 0.00080 -0.02490 0.05389 34 O 0.00273 0.06575 0.65947 35 O -0.00513 0.00064 -0.01544 36 O 0.00513 0.00113 -0.01551 37 O 0.00332 -0.06515 -0.04070 38 O 0.00467 0.07297 0.11515 39 O -0.00217 0.00232 0.03005 40 O 0.00439 -0.00091 0.01449 41 O -0.01306 -0.13043 -0.04789 42 O 0.04117 -0.12046 -0.01721 43 O -0.02660 -0.10126 -0.01636 44 O 0.00029 0.00077 1.38443 45 O -0.00029 0.00518 1.38910 46 O -0.00004 0.00159 1.37949 47 Ru 0.00016 0.00237 1.70087 48 Ru -0.00003 0.00853 -2.38734 49 Ru -0.00163 0.07601 0.12805 50 Ru -0.00133 0.06116 -0.38446 51 Ru -0.00084 -0.00391 -0.04948 52 Ru 0.00062 -0.08921 -0.01710 53 Ru -0.00879 -0.22564 0.21572 54 Ru -0.00172 0.04697 0.22753 55 Ru 0.00008 0.00337 1.72566 56 Ru 0.00008 0.02795 -2.36604 57 Ru -0.00066 -0.02150 0.25910 58 Ru -0.00177 0.05983 -0.41143 59 Ru -0.00052 0.07602 0.02067 60 Ru 0.00052 0.13200 -0.17500 61 Ru 0.01904 0.07720 -3.57720 62 Ru -0.00007 -0.00445 1.71869 63 Ru 0.00015 -0.03621 -2.36918 64 Ru -0.00024 -0.03837 0.21443 65 Ru 0.00002 -0.08058 -0.32982 66 Ru 0.00061 -0.02266 0.00972 67 Ru 0.00032 -0.02059 -0.03365 68 Ru -0.00042 -0.24055 0.10542 69 O 0.00290 -0.08941 -0.19417 70 Ni -0.00076 -0.09595 0.03335 71 Ni 0.00341 0.00453 -0.18350 72 O -0.13126 0.03445 0.49171 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197430 0.003185 20.162307 ( 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 -0.003522 0.000027 23.364011 ( 0.0000, 0.0000, 0.0000) 9 O 3.202494 0.000898 22.738235 ( 0.0000, 0.0000, 0.0000) 10 O 1.251477 1.537702 21.401005 ( 0.0000, 0.0000, 0.0000) 11 O 5.144735 1.537554 21.398860 ( 0.0000, 0.0000, 0.0000) 12 O 0.001043 0.014947 25.743994 ( 0.0000, 0.0000, 0.0000) 13 O 4.414865 1.593762 24.693517 ( 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 3.197544 3.107424 20.167923 ( 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 -0.003908 3.028246 23.327883 ( 0.0000, 0.0000, 0.0000) 23 O 3.200524 3.109944 22.726319 ( 0.0000, 0.0000, 0.0000) 24 O 1.244781 4.652242 21.422647 ( 0.0000, 0.0000, 0.0000) 25 O 5.151035 4.652622 21.420623 ( 0.0000, 0.0000, 0.0000) 26 O 0.006125 3.028590 25.858620 ( 0.0000, 0.0000, 0.0000) 27 O 4.420988 4.691813 24.747813 ( 0.0000, 0.0000, 0.0000) 28 O 1.968738 4.691067 24.740077 ( 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 3.197230 6.211636 20.165534 ( 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 -0.003380 6.249078 23.375281 ( 0.0000, 0.0000, 0.0000) 38 O 3.198726 6.219174 22.563993 ( 0.0000, 0.0000, 0.0000) 39 O 1.235931 7.778806 21.411672 ( 0.0000, 0.0000, 0.0000) 40 O 5.159714 7.778791 21.411626 ( 0.0000, 0.0000, 0.0000) 41 O 0.012132 6.350940 25.937207 ( 0.0000, 0.0000, 0.0000) 42 O 4.412002 7.754200 24.699611 ( 0.0000, 0.0000, 0.0000) 43 O 1.982230 7.760242 24.670950 ( 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 0.000105 -0.002158 21.417495 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198419 1.539495 21.481625 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195545 -0.020520 24.874932 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001115 1.586957 24.677639 ( 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 0.000100 3.101395 21.429819 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198219 4.647948 21.440845 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194562 3.175269 24.763214 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000081 6.211690 21.455731 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197940 7.796424 21.444204 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000388 7.703754 24.748217 ( 0.0000, 0.0000, 0.0000) 69 O 3.176061 0.072320 26.578733 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196736 6.201662 24.505563 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001746 4.631002 24.687918 ( 0.0000, 0.0000, 1.1000) 72 O 1.978270 1.590410 24.673933 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:17:38 -2.14 +inf -516.591443 3 1 +0.0008 iter: 2 02:18:39 -2.35 -2.21 -528.783663 3 1 +0.0005 iter: 3 02:19:40 -2.61 -1.54 -516.002239 3 1 +0.0007 iter: 4 02:20:41 -3.48 -2.82 -515.972822 3 1 +0.0006 iter: 5 02:21:42 -4.07 -3.19 -515.970779 3 1 +0.0007 iter: 6 02:22:43 -4.64 -3.32 -515.967979 3 1 +0.0007 iter: 7 02:23:44 -4.96 -3.28 -515.967983 2 1 +0.0006 iter: 8 02:24:45 -5.29 -3.44 -515.966078 2 1 +0.0004 iter: 9 02:25:46 -4.92 -3.41 -515.964967 3 1 +0.0002 iter: 10 02:26:47 -5.17 -3.56 -515.964371 2 1 +0.0001 iter: 11 02:27:48 -5.31 -3.63 -515.965938 2 1 +0.0001 iter: 12 02:28:49 -5.55 -3.47 -515.964150 2 1 +0.0001 iter: 13 02:29:50 -5.59 -3.76 -515.964612 2 1 +0.0002 iter: 14 02:30:51 -5.41 -3.72 -515.964242 3 1 +0.0002 iter: 15 02:31:52 -5.51 -3.88 -515.964930 2 1 +0.0002 iter: 16 02:32:53 -5.75 -3.72 -515.963969 2 1 +0.0003 iter: 17 02:33:54 -5.93 -3.89 -515.964194 2 1 +0.0002 iter: 18 02:34:55 -6.05 -3.99 -515.964012 2 1 +0.0003 iter: 19 02:35:56 -6.24 -4.03 -515.964188 2 1 +0.0002 Converged after 19 iterations. Dipole moment: (-60.015816, -53.801354, -0.220521) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000214) 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, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, -0.000005) 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, -0.000002) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 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, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000032) 27 O ( 0.000000, 0.000000, 0.000005) 28 O ( 0.000000, 0.000000, 0.000005) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 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, 0.000005) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000023) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000008) 45 O ( 0.000000, 0.000000, -0.000005) 46 O ( 0.000000, 0.000000, -0.000003) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000047) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000047) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, 0.000052) 54 Ru ( 0.000000, 0.000000, 0.000092) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, 0.000007) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000006) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, -0.000020) 63 Ru ( 0.000000, 0.000000, -0.000024) 64 Ru ( 0.000000, 0.000000, -0.000003) 65 Ru ( 0.000000, 0.000000, 0.000010) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, 0.000010) 68 Ru ( 0.000000, 0.000000, 0.000020) 69 O ( 0.000000, 0.000000, 0.000037) 70 Ni ( 0.000000, 0.000000, 0.000135) 71 Ni ( 0.000000, 0.000000, -0.000045) 72 O ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +374.942466 Potential: -533.498497 External: +0.000000 XC: -380.620690 Entropy (-ST): -0.501203 Local: +23.463135 -------------------------- Free energy: -516.214789 Extrapolated: -515.964188 Dipole-layer corrected work functions: 5.692075, 6.361115 eV Spin contamination: 0.000326 electrons Fermi level: -6.02660 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.08182 0.25037 -6.08183 0.25038 0 338 -6.04370 0.19490 -6.04368 0.19487 0 339 -5.98865 0.10629 -5.98864 0.10628 0 340 -5.96808 0.07894 -5.96807 0.07893 1 337 -6.04726 0.20063 -6.04725 0.20061 1 338 -6.03043 0.17305 -6.03042 0.17304 1 339 -6.02337 0.16130 -6.02337 0.16130 1 340 -5.98153 0.09627 -5.98152 0.09624 Gap: 0.007 eV Transition (v -> c): (s=1, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 -0.01382 -0.29823 1 O 0.00036 -0.01849 0.54903 2 O -0.46437 -0.00456 -0.68332 3 O 0.46452 -0.00475 -0.68332 4 O 0.00237 0.00568 0.09713 5 O 0.00175 -0.01154 0.16116 6 O 0.03368 0.00061 -0.05568 7 O -0.03363 0.00109 -0.05520 8 O -0.01440 -0.05976 0.02047 9 O -0.00320 0.02965 0.17370 10 O -0.04809 0.03997 0.13878 11 O 0.04616 0.04059 0.13617 12 O -0.00149 -0.09754 -0.07595 13 O 0.12108 -0.00364 0.32322 14 O 0.00019 -0.00506 -0.35110 15 O 0.00022 0.01568 0.58005 16 O -0.44771 -0.00440 -0.68133 17 O 0.44759 -0.00435 -0.68120 18 O -0.00003 0.00753 0.11623 19 O 0.00433 -0.17066 0.48761 20 O -0.01749 -0.00904 -0.04757 21 O 0.01703 -0.00949 -0.04776 22 O -0.01799 0.18357 0.12817 23 O -0.00831 -0.03203 0.41998 24 O 0.05254 0.01974 0.00968 25 O -0.05352 0.01934 0.01349 26 O 0.01909 0.15516 -0.18421 27 O -0.07227 0.14579 0.57045 28 O 0.08757 0.11641 0.55584 29 O 0.00018 -0.00484 -0.35448 30 O 0.00013 -0.00955 0.53348 31 O -0.45962 0.00734 -0.67168 32 O 0.45940 0.00715 -0.67187 33 O 0.00042 0.00261 0.06868 34 O 0.00285 0.06332 0.66228 35 O -0.00686 0.00177 -0.00956 36 O 0.00683 0.00227 -0.00944 37 O 0.00521 -0.07490 -0.02768 38 O 0.00475 0.07233 0.12132 39 O -0.00305 -0.00187 0.03280 40 O 0.00525 -0.00493 0.01925 41 O -0.01671 -0.10395 -0.06611 42 O 0.02543 -0.10440 -0.03711 43 O -0.01161 -0.08920 -0.03761 44 O 0.00036 -0.00173 1.39616 45 O -0.00029 0.00653 1.40106 46 O -0.00007 0.00172 1.39425 47 Ru 0.00015 0.00254 1.69776 48 Ru -0.00000 0.00750 -2.37250 49 Ru -0.00159 0.07859 0.13558 50 Ru -0.00140 0.06418 -0.37929 51 Ru -0.00044 0.00156 -0.01748 52 Ru 0.00070 -0.02018 -0.09617 53 Ru -0.00671 -0.26717 0.27197 54 Ru 0.00038 0.14420 0.29552 55 Ru 0.00008 0.00377 1.72256 56 Ru 0.00012 0.02398 -2.35301 57 Ru -0.00058 -0.02532 0.27444 58 Ru -0.00167 0.05876 -0.40832 59 Ru -0.00050 0.04110 0.01001 60 Ru 0.00091 0.03737 -0.20183 61 Ru 0.01655 0.20783 -3.21919 62 Ru -0.00008 -0.00411 1.71396 63 Ru 0.00012 -0.03117 -2.35858 64 Ru -0.00033 -0.03939 0.21011 65 Ru 0.00005 -0.08312 -0.32600 66 Ru 0.00099 -0.00420 -0.00309 67 Ru 0.00042 0.00735 -0.04390 68 Ru 0.00010 -0.22357 0.09674 69 O 0.00449 -0.10773 -0.21145 70 Ni -0.00090 -0.06773 0.00986 71 Ni 0.00379 0.01098 -0.20619 72 O -0.11901 0.00542 0.36199 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197468 0.003943 20.162938 ( 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 -0.003660 -0.000335 23.365041 ( 0.0000, 0.0000, 0.0000) 9 O 3.202448 0.001427 22.739744 ( 0.0000, 0.0000, 0.0000) 10 O 1.250777 1.538047 21.402458 ( 0.0000, 0.0000, 0.0000) 11 O 5.145416 1.537925 21.400283 ( 0.0000, 0.0000, 0.0000) 12 O 0.001034 0.014056 25.743208 ( 0.0000, 0.0000, 0.0000) 13 O 4.415579 1.594656 24.698941 ( 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 3.197546 3.107501 20.169015 ( 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 -0.004100 3.031303 23.328868 ( 0.0000, 0.0000, 0.0000) 23 O 3.200429 3.109591 22.731256 ( 0.0000, 0.0000, 0.0000) 24 O 1.245516 4.652345 21.422605 ( 0.0000, 0.0000, 0.0000) 25 O 5.150287 4.652714 21.420625 ( 0.0000, 0.0000, 0.0000) 26 O 0.006273 3.032350 25.857999 ( 0.0000, 0.0000, 0.0000) 27 O 4.420663 4.694603 24.754883 ( 0.0000, 0.0000, 0.0000) 28 O 1.969271 4.693410 24.747029 ( 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 3.197236 6.211105 20.165825 ( 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 -0.003303 6.247856 23.374782 ( 0.0000, 0.0000, 0.0000) 38 O 3.198784 6.219942 22.565233 ( 0.0000, 0.0000, 0.0000) 39 O 1.235994 7.778935 21.411978 ( 0.0000, 0.0000, 0.0000) 40 O 5.159683 7.778880 21.411723 ( 0.0000, 0.0000, 0.0000) 41 O 0.011925 6.348535 25.937013 ( 0.0000, 0.0000, 0.0000) 42 O 4.412315 7.752352 24.699321 ( 0.0000, 0.0000, 0.0000) 43 O 1.982034 7.758501 24.670704 ( 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 0.000091 -0.002249 21.417386 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198415 1.538027 21.482147 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195496 -0.022566 24.875233 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001118 1.586380 24.679809 ( 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 0.000089 3.102507 21.430608 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198220 4.649870 21.439303 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194749 3.175321 24.723215 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000069 6.211243 21.456132 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197946 7.796105 21.444520 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000403 7.702231 24.748582 ( 0.0000, 0.0000, 0.0000) 69 O 3.176121 0.071233 26.579130 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196719 6.200582 24.506134 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001705 4.631639 24.685464 ( 0.0000, 0.0000, 1.1000) 72 O 1.977677 1.591175 24.679595 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:38:50 -2.12 +inf -516.537528 4 1 +0.0002 iter: 2 02:39:51 -2.48 -2.24 -523.595627 4 1 +0.0000 iter: 3 02:40:53 -2.82 -1.71 -516.229569 3 1 +0.0002 iter: 4 02:41:53 -3.42 -2.58 -516.128598 3 1 +0.0001 iter: 5 02:42:55 -3.86 -3.06 -516.117824 2 1 +0.0001 iter: 6 02:43:56 -4.59 -3.36 -516.120594 2 1 +0.0002 iter: 7 02:44:58 -4.41 -3.20 -516.116010 3 1 +0.0003 iter: 8 02:45:59 -4.65 -3.14 -516.112574 2 1 +0.0003 iter: 9 02:47:01 -5.01 -3.34 -516.111952 2 1 +0.0004 iter: 10 02:48:02 -5.20 -3.45 -516.114695 2 1 +0.0005 iter: 11 02:49:04 -5.73 -3.41 -516.111681 2 1 +0.0003 iter: 12 02:50:06 -5.52 -3.54 -516.112125 3 1 +0.0004 iter: 13 02:51:07 -5.11 -3.71 -516.112091 3 1 +0.0002 iter: 14 02:52:08 -5.15 -3.71 -516.112178 2 1 +0.0002 iter: 15 02:53:09 -5.39 -3.69 -516.116438 2 1 +0.0002 iter: 16 02:54:10 -5.24 -3.10 -516.111530 2 1 +0.0002 iter: 17 02:55:12 -5.80 -3.89 -516.111370 2 1 +0.0001 iter: 18 02:56:13 -6.22 -3.99 -516.111264 2 1 +0.0002 iter: 19 02:57:15 -6.36 -4.09 -516.110871 2 1 +0.0002 Converged after 19 iterations. Dipole moment: (-59.999282, -53.628408, -0.227726) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000247) 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, 0.000000) 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, -0.000004) 9 O ( 0.000000, 0.000000, -0.000005) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000003) 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, 0.000029) 27 O ( 0.000000, 0.000000, 0.000006) 28 O ( 0.000000, 0.000000, 0.000006) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000004) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000031) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000007) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000031) 52 Ru ( 0.000000, 0.000000, -0.000012) 53 Ru ( 0.000000, 0.000000, 0.000048) 54 Ru ( 0.000000, 0.000000, 0.000065) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000010) 57 Ru ( 0.000000, 0.000000, 0.000008) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000007) 61 Ru ( 0.000000, 0.000000, 0.000049) 62 Ru ( 0.000000, 0.000000, -0.000010) 63 Ru ( 0.000000, 0.000000, -0.000007) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, 0.000005) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000039) 69 O ( 0.000000, 0.000000, 0.000041) 70 Ni ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, -0.000047) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +375.564406 Potential: -534.058127 External: +0.000000 XC: -380.827035 Entropy (-ST): -0.498473 Local: +23.459122 -------------------------- Free energy: -516.360107 Extrapolated: -516.110871 Dipole-layer corrected work functions: 5.696218, 6.387120 eV Spin contamination: 0.000196 electrons Fermi level: -6.04167 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09501 0.24800 -6.09500 0.24799 0 338 -6.05872 0.19481 -6.05871 0.19479 0 339 -6.00105 0.10247 -6.00105 0.10246 0 340 -5.98200 0.07755 -5.98199 0.07754 1 337 -6.06221 0.20043 -6.06219 0.20040 1 338 -6.04757 0.17649 -6.04756 0.17648 1 339 -6.03679 0.15854 -6.03679 0.15854 1 340 -5.99980 0.10070 -5.99979 0.10068 Gap: 0.011 eV Transition (v -> c): (s=1, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.01506 -0.30272 1 O 0.00038 -0.02080 0.55138 2 O -0.46393 -0.00473 -0.68936 3 O 0.46404 -0.00495 -0.68935 4 O 0.00220 0.00510 0.10214 5 O 0.00187 -0.00809 0.16821 6 O 0.03282 0.00186 -0.05686 7 O -0.03275 0.00238 -0.05631 8 O -0.01684 -0.06990 0.00904 9 O -0.00407 0.04434 0.18148 10 O -0.05286 0.03505 0.13584 11 O 0.05089 0.03540 0.13145 12 O -0.00134 -0.08601 -0.07079 13 O 0.10437 0.00825 0.27735 14 O 0.00019 -0.00471 -0.35433 15 O 0.00022 0.01742 0.58008 16 O -0.44766 -0.00464 -0.68679 17 O 0.44756 -0.00461 -0.68666 18 O -0.00028 0.00538 0.06757 19 O 0.00440 -0.16748 0.48648 20 O -0.01811 -0.01046 -0.04799 21 O 0.01764 -0.01095 -0.04817 22 O -0.01787 0.21750 0.15186 23 O -0.00618 -0.03832 0.62316 24 O 0.04315 0.03096 -0.00099 25 O -0.04414 0.03067 0.00289 26 O 0.00800 0.15737 -0.18694 27 O -0.09431 0.11527 0.53975 28 O 0.09792 0.10687 0.53431 29 O 0.00015 -0.00371 -0.35793 30 O 0.00013 -0.00586 0.53479 31 O -0.45889 0.00735 -0.67744 32 O 0.45867 0.00719 -0.67763 33 O 0.00040 -0.00327 0.08762 34 O 0.00278 0.05929 0.65710 35 O -0.00562 0.00233 -0.01192 36 O 0.00562 0.00283 -0.01182 37 O 0.00640 -0.08330 -0.00896 38 O 0.00580 0.07122 0.09769 39 O -0.00042 -0.00167 0.03066 40 O 0.00289 -0.00519 0.01779 41 O -0.02018 -0.11277 -0.07516 42 O 0.02622 -0.09674 -0.02020 43 O -0.01340 -0.08423 -0.01966 44 O 0.00035 -0.00203 1.37603 45 O -0.00030 0.00677 1.37666 46 O -0.00009 0.00111 1.37797 47 Ru 0.00015 0.00240 1.68947 48 Ru 0.00002 0.00785 -2.39410 49 Ru -0.00140 0.08706 0.13258 50 Ru -0.00150 0.06720 -0.38026 51 Ru -0.00031 0.00763 -0.01933 52 Ru 0.00059 -0.08167 -0.17584 53 Ru -0.00717 -0.26776 0.33935 54 Ru 0.00309 0.20344 0.39480 55 Ru 0.00009 0.00425 1.71377 56 Ru 0.00013 0.02157 -2.37355 57 Ru -0.00059 -0.02539 0.27970 58 Ru -0.00156 0.05855 -0.41224 59 Ru -0.00075 0.01735 -0.01907 60 Ru 0.00133 0.08351 -0.26599 61 Ru 0.01929 0.24831 -2.77368 62 Ru -0.00009 -0.00365 1.70435 63 Ru 0.00010 -0.02928 -2.38093 64 Ru -0.00030 -0.05026 0.20017 65 Ru -0.00008 -0.08711 -0.33243 66 Ru 0.00063 0.00736 -0.03022 67 Ru 0.00069 0.02604 -0.06277 68 Ru -0.00061 -0.20545 0.09379 69 O 0.00624 -0.10767 -0.22693 70 Ni 0.00035 -0.02593 0.04012 71 Ni 0.00364 0.03446 -0.18367 72 O -0.10674 0.03270 0.31148 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197511 0.004841 20.163734 ( 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 -0.003849 -0.000898 23.366065 ( 0.0000, 0.0000, 0.0000) 9 O 3.202384 0.002185 22.741508 ( 0.0000, 0.0000, 0.0000) 10 O 1.249871 1.538367 21.404079 ( 0.0000, 0.0000, 0.0000) 11 O 5.146299 1.538275 21.401849 ( 0.0000, 0.0000, 0.0000) 12 O 0.001027 0.013213 25.742407 ( 0.0000, 0.0000, 0.0000) 13 O 4.416217 1.595868 24.704797 ( 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 3.197544 3.107557 20.169650 ( 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 -0.004309 3.035267 23.330329 ( 0.0000, 0.0000, 0.0000) 23 O 3.200356 3.109135 22.739395 ( 0.0000, 0.0000, 0.0000) 24 O 1.246245 4.652620 21.422397 ( 0.0000, 0.0000, 0.0000) 25 O 5.149542 4.652976 21.420469 ( 0.0000, 0.0000, 0.0000) 26 O 0.006301 3.036647 25.857203 ( 0.0000, 0.0000, 0.0000) 27 O 4.420046 4.697440 24.762662 ( 0.0000, 0.0000, 0.0000) 28 O 1.969976 4.696078 24.754768 ( 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 3.197242 6.210385 20.166356 ( 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 -0.003199 6.246358 23.374456 ( 0.0000, 0.0000, 0.0000) 38 O 3.198865 6.220842 22.566369 ( 0.0000, 0.0000, 0.0000) 39 O 1.236100 7.779088 21.412304 ( 0.0000, 0.0000, 0.0000) 40 O 5.159620 7.778979 21.411814 ( 0.0000, 0.0000, 0.0000) 41 O 0.011650 6.345673 25.936633 ( 0.0000, 0.0000, 0.0000) 42 O 4.412696 7.750351 24.699239 ( 0.0000, 0.0000, 0.0000) 43 O 1.981768 7.756582 24.670701 ( 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 0.000073 -0.002299 21.417250 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198408 1.535381 21.481926 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195429 -0.024789 24.876442 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001091 1.586399 24.683351 ( 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 0.000074 3.103537 21.431160 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198224 4.652873 21.436797 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195009 3.175637 24.683217 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000062 6.210850 21.456258 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197956 7.795936 21.444656 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000431 7.700741 24.748912 ( 0.0000, 0.0000, 0.0000) 69 O 3.176215 0.069978 26.579204 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196718 6.199872 24.507277 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001662 4.632721 24.682974 ( 0.0000, 0.0000, 1.1000) 72 O 1.977090 1.592533 24.685646 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:00:09 -2.05 +inf -523.093880 4 1 +0.0000 iter: 2 03:01:10 -1.56 -1.74 -584.603231 36 1 +0.0000 iter: 3 03:02:11 -1.88 -1.28 -516.365607 37 1 +0.0001 iter: 4 03:03:12 -2.60 -2.56 -516.263395 3 1 +0.0001 iter: 5 03:04:14 -3.28 -3.00 -516.252772 2 1 +0.0000 iter: 6 03:05:15 -3.84 -3.14 -516.244582 3 1 +0.0000 iter: 7 03:06:16 -4.01 -3.22 -516.262794 3 1 +0.0000 iter: 8 03:07:16 -4.83 -2.97 -516.242628 3 1 -0.0000 iter: 9 03:08:18 -4.82 -3.28 -516.240393 2 1 -0.0000 iter: 10 03:09:19 -4.86 -3.43 -516.239652 2 1 -0.0001 iter: 11 03:10:21 -5.02 -3.50 -516.243090 2 1 -0.0000 iter: 12 03:11:22 -5.62 -3.31 -516.239089 2 1 -0.0001 iter: 13 03:12:22 -5.66 -3.50 -516.239415 2 1 -0.0001 iter: 14 03:13:23 -5.41 -3.65 -516.239379 3 1 -0.0001 iter: 15 03:14:25 -5.35 -3.70 -516.239888 3 1 -0.0002 iter: 16 03:15:26 -5.76 -3.65 -516.239767 2 1 -0.0000 iter: 17 03:16:27 -5.49 -3.34 -516.238923 3 1 -0.0001 iter: 18 03:17:28 -5.54 -3.91 -516.238844 2 1 +0.0000 iter: 19 03:18:29 -5.73 -3.95 -516.238901 2 1 +0.0000 iter: 20 03:19:31 -6.30 -3.94 -516.238399 2 1 +0.0001 iter: 21 03:20:32 -6.20 -3.62 -516.238724 2 1 +0.0000 iter: 22 03:21:33 -6.43 -4.02 -516.238689 2 1 -0.0000 Converged after 22 iterations. Dipole moment: (-59.971570, -53.460566, -0.235078) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000041) 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, -0.000004) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000014) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000001) 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, -0.000000) 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, -0.000010) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000011) 42 O ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000006) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000005) 51 Ru ( 0.000000, 0.000000, -0.000024) 52 Ru ( 0.000000, 0.000000, -0.000010) 53 Ru ( 0.000000, 0.000000, 0.000031) 54 Ru ( 0.000000, 0.000000, 0.000055) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000006) 57 Ru ( 0.000000, 0.000000, 0.000003) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000014) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000006) 62 Ru ( 0.000000, 0.000000, -0.000014) 63 Ru ( 0.000000, 0.000000, -0.000006) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, -0.000035) 69 O ( 0.000000, 0.000000, 0.000021) 70 Ni ( 0.000000, 0.000000, 0.000060) 71 Ni ( 0.000000, 0.000000, -0.000094) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.460835 Potential: -534.831657 External: +0.000000 XC: -381.061098 Entropy (-ST): -0.494477 Local: +23.440469 -------------------------- Free energy: -516.485927 Extrapolated: -516.238689 Dipole-layer corrected work functions: 5.691911, 6.405117 eV Spin contamination: 0.000260 electrons Fermi level: -6.04851 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10263 0.24898 -6.10263 0.24898 0 338 -6.06569 0.19502 -6.06569 0.19501 0 339 -6.00412 0.09719 -6.00412 0.09718 0 340 -5.98858 0.07724 -5.98858 0.07723 1 337 -6.07104 0.20358 -6.07104 0.20358 1 338 -6.05383 0.17552 -6.05383 0.17552 1 339 -6.04247 0.15660 -6.04247 0.15661 1 340 -6.00905 0.10410 -6.00904 0.10410 Gap: 0.011 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 -0.01537 -0.29871 1 O 0.00037 -0.02571 0.55044 2 O -0.46762 -0.00490 -0.68387 3 O 0.46765 -0.00513 -0.68385 4 O 0.00141 -0.04532 0.07493 5 O 0.00213 -0.00489 0.16954 6 O 0.03068 0.00415 -0.05473 7 O -0.03061 0.00464 -0.05409 8 O -0.01703 -0.05692 -0.01066 9 O -0.00566 0.02411 0.20205 10 O -0.04125 0.04726 0.13970 11 O 0.03886 0.04713 0.13397 12 O -0.00097 -0.09640 -0.05356 13 O 0.05564 -0.03356 0.11612 14 O 0.00024 -0.00366 -0.34916 15 O 0.00021 0.02006 0.57552 16 O -0.45139 -0.00505 -0.68012 17 O 0.45132 -0.00504 -0.68000 18 O -0.00034 -0.00728 0.08597 19 O 0.00442 -0.16642 0.49479 20 O -0.02143 -0.01236 -0.04535 21 O 0.02093 -0.01285 -0.04556 22 O -0.01253 0.15457 0.18014 23 O -0.00452 -0.03335 -0.00521 24 O 0.03189 0.02614 0.00586 25 O -0.03248 0.02625 0.00885 26 O -0.00171 0.11414 -0.16167 27 O -0.14749 -0.01544 0.42590 28 O 0.14505 0.00563 0.43425 29 O 0.00011 -0.00385 -0.35176 30 O 0.00011 -0.00073 0.53090 31 O -0.46250 0.00741 -0.67180 32 O 0.46227 0.00726 -0.67199 33 O 0.00009 0.05760 0.07070 34 O 0.00278 0.05778 0.65821 35 O -0.01139 0.00280 -0.00503 36 O 0.01139 0.00332 -0.00478 37 O 0.00665 -0.06580 0.00493 38 O 0.00618 0.05955 0.10626 39 O -0.00327 -0.00489 0.03093 40 O 0.00541 -0.00803 0.02111 41 O -0.01908 -0.07823 -0.07396 42 O 0.00612 -0.07062 -0.03268 43 O 0.00012 -0.06785 -0.03283 44 O 0.00041 -0.00419 1.38745 45 O -0.00032 0.00780 1.38560 46 O -0.00011 0.00145 1.39134 47 Ru 0.00014 0.00246 1.70125 48 Ru 0.00009 0.00888 -2.36822 49 Ru -0.00128 0.09011 0.13862 50 Ru -0.00158 0.06750 -0.37185 51 Ru -0.00021 0.01624 0.01775 52 Ru 0.00052 0.00332 -0.18723 53 Ru -0.00553 -0.27672 0.34625 54 Ru 0.00382 0.29128 0.42873 55 Ru 0.00009 0.00492 1.72579 56 Ru 0.00014 0.01642 -2.34910 57 Ru -0.00058 -0.02833 0.29035 58 Ru -0.00139 0.05824 -0.40590 59 Ru -0.00062 -0.00013 -0.00549 60 Ru 0.00158 -0.01377 -0.23700 61 Ru 0.01422 0.33923 -2.15713 62 Ru -0.00009 -0.00345 1.71553 63 Ru 0.00009 -0.02563 -2.35984 64 Ru -0.00038 -0.05335 0.19737 65 Ru -0.00008 -0.08911 -0.32634 66 Ru 0.00108 0.01064 -0.02935 67 Ru 0.00080 0.04729 -0.04854 68 Ru -0.00015 -0.20243 0.10466 69 O 0.00612 -0.12150 -0.19724 70 Ni -0.00000 -0.00954 0.03275 71 Ni 0.00294 0.06128 -0.20189 72 O -0.06814 -0.00148 0.15110 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197551 0.005193 20.164337 ( 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 -0.004088 -0.001391 23.367071 ( 0.0000, 0.0000, 0.0000) 9 O 3.202277 0.002866 22.744069 ( 0.0000, 0.0000, 0.0000) 10 O 1.248929 1.538932 21.406156 ( 0.0000, 0.0000, 0.0000) 11 O 5.147206 1.538868 21.403838 ( 0.0000, 0.0000, 0.0000) 12 O 0.001024 0.012026 25.741631 ( 0.0000, 0.0000, 0.0000) 13 O 4.416214 1.596766 24.709550 ( 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 3.197541 3.107436 20.170608 ( 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 -0.004486 3.039207 23.332514 ( 0.0000, 0.0000, 0.0000) 23 O 3.200290 3.108614 22.740360 ( 0.0000, 0.0000, 0.0000) 24 O 1.246961 4.652905 21.422241 ( 0.0000, 0.0000, 0.0000) 25 O 5.148813 4.653253 21.420365 ( 0.0000, 0.0000, 0.0000) 26 O 0.006194 3.041342 25.856612 ( 0.0000, 0.0000, 0.0000) 27 O 4.418430 4.698845 24.770485 ( 0.0000, 0.0000, 0.0000) 28 O 1.971551 4.697801 24.762831 ( 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 3.197246 6.210406 20.166824 ( 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 -0.003067 6.244804 23.374249 ( 0.0000, 0.0000, 0.0000) 38 O 3.198974 6.221762 22.567819 ( 0.0000, 0.0000, 0.0000) 39 O 1.236190 7.779228 21.412713 ( 0.0000, 0.0000, 0.0000) 40 O 5.159576 7.779059 21.411981 ( 0.0000, 0.0000, 0.0000) 41 O 0.011327 6.342624 25.936210 ( 0.0000, 0.0000, 0.0000) 42 O 4.412897 7.748290 24.698977 ( 0.0000, 0.0000, 0.0000) 43 O 1.981609 7.754481 24.670523 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000054 -0.002213 21.417579 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198399 1.533336 21.481229 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195366 -0.027758 24.878097 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001045 1.587808 24.688430 ( 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 0.000056 3.104494 21.431973 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198235 4.655157 21.433929 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195251 3.177470 24.643259 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000046 6.210452 21.456363 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197969 7.796085 21.444971 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000458 7.698911 24.749509 ( 0.0000, 0.0000, 0.0000) 69 O 3.176328 0.068207 26.579798 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196714 6.199291 24.508600 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001619 4.634469 24.679650 ( 0.0000, 0.0000, 1.1000) 72 O 1.976975 1.593760 24.690698 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:24:27 -2.10 +inf -516.546900 3 1 -0.0001 iter: 2 03:25:29 -2.69 -2.39 -519.840993 4 1 -0.0000 iter: 3 03:26:30 -3.04 -1.87 -516.383110 3 1 -0.0000 iter: 4 03:27:31 -3.67 -2.78 -516.348416 3 1 +0.0000 iter: 5 03:28:32 -4.13 -3.17 -516.342121 3 1 +0.0000 iter: 6 03:29:33 -4.87 -3.37 -516.348682 2 1 +0.0000 iter: 7 03:30:34 -4.54 -3.12 -516.340218 3 1 +0.0000 iter: 8 03:31:36 -4.71 -3.17 -516.337607 3 1 +0.0000 iter: 9 03:32:38 -5.01 -3.33 -516.336971 2 1 +0.0000 iter: 10 03:33:39 -5.28 -3.47 -516.339123 2 1 +0.0000 iter: 11 03:34:40 -5.82 -3.47 -516.336798 2 1 -0.0000 iter: 12 03:35:42 -5.52 -3.49 -516.337464 2 1 -0.0000 iter: 13 03:36:43 -5.22 -3.69 -516.337305 2 1 -0.0000 iter: 14 03:37:45 -5.26 -3.74 -516.337297 2 1 +0.0000 iter: 15 03:38:47 -5.64 -3.75 -516.339627 2 1 +0.0000 iter: 16 03:39:48 -5.49 -3.18 -516.336900 2 1 +0.0001 iter: 17 03:40:49 -5.87 -3.89 -516.336775 2 1 +0.0001 iter: 18 03:41:51 -6.24 -3.97 -516.336660 2 1 -0.0000 iter: 19 03:42:52 -6.59 -4.06 -516.336441 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-59.935107, -53.146274, -0.239650) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000019) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 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, -0.000004) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000009) 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, 0.000022) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000009) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000005) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000003) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000014) 52 Ru ( 0.000000, 0.000000, -0.000011) 53 Ru ( 0.000000, 0.000000, 0.000020) 54 Ru ( 0.000000, 0.000000, 0.000066) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000012) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000012) 62 Ru ( 0.000000, 0.000000, -0.000009) 63 Ru ( 0.000000, 0.000000, -0.000013) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000014) 67 Ru ( 0.000000, 0.000000, -0.000010) 68 Ru ( 0.000000, 0.000000, -0.000034) 69 O ( 0.000000, 0.000000, 0.000014) 70 Ni ( 0.000000, 0.000000, 0.000076) 71 Ni ( 0.000000, 0.000000, -0.000120) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.733284 Potential: -535.930453 External: +0.000000 XC: -381.328226 Entropy (-ST): -0.490894 Local: +23.434401 -------------------------- Free energy: -516.581888 Extrapolated: -516.336441 Dipole-layer corrected work functions: 5.694549, 6.421625 eV Spin contamination: 0.000300 electrons Fermi level: -6.05809 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11224 0.24903 -6.11225 0.24903 0 338 -6.07507 0.19470 -6.07506 0.19469 0 339 -6.01016 0.09239 -6.01016 0.09239 0 340 -5.99729 0.07622 -5.99729 0.07622 1 337 -6.08374 0.20850 -6.08373 0.20850 1 338 -6.06194 0.17308 -6.06194 0.17309 1 339 -6.04999 0.15320 -6.04999 0.15320 1 340 -6.02126 0.10791 -6.02125 0.10790 Gap: 0.012 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 -0.01623 -0.30234 1 O 0.00035 -0.02896 0.55538 2 O -0.46379 -0.00495 -0.68835 3 O 0.46376 -0.00521 -0.68832 4 O 0.00112 -0.04592 0.06781 5 O 0.00246 -0.00064 0.17829 6 O 0.03435 0.00576 -0.05401 7 O -0.03429 0.00627 -0.05328 8 O -0.01856 -0.05830 -0.02580 9 O -0.01030 0.02924 0.21412 10 O -0.04494 0.04456 0.13544 11 O 0.04255 0.04486 0.12942 12 O -0.00114 -0.08292 -0.03550 13 O 0.02812 -0.02011 0.04631 14 O 0.00023 -0.00252 -0.35222 15 O 0.00020 0.02145 0.57672 16 O -0.44813 -0.00534 -0.68423 17 O 0.44811 -0.00534 -0.68412 18 O -0.00057 -0.01503 0.04540 19 O 0.00445 -0.16357 0.50202 20 O -0.01865 -0.01371 -0.04399 21 O 0.01813 -0.01422 -0.04424 22 O -0.00500 0.16316 0.19580 23 O -0.00413 -0.03557 -0.10262 24 O 0.02311 0.03365 -0.00110 25 O -0.02332 0.03372 0.00151 26 O -0.00542 0.09373 -0.15581 27 O -0.15878 -0.05053 0.32988 28 O 0.17497 -0.03802 0.34089 29 O 0.00010 -0.00311 -0.35426 30 O 0.00013 0.00423 0.53657 31 O -0.45844 0.00749 -0.67626 32 O 0.45819 0.00737 -0.67644 33 O -0.00001 0.06220 0.07312 34 O 0.00275 0.05548 0.65771 35 O -0.00677 0.00334 -0.00600 36 O 0.00677 0.00385 -0.00572 37 O 0.00641 -0.08233 0.02440 38 O 0.00742 0.05916 0.08840 39 O -0.00114 -0.00519 0.02946 40 O 0.00370 -0.00842 0.02075 41 O -0.01643 -0.09309 -0.08678 42 O -0.00430 -0.06289 -0.02894 43 O 0.00568 -0.06974 -0.02727 44 O 0.00041 -0.00498 1.38279 45 O -0.00035 0.00831 1.37587 46 O -0.00012 0.00142 1.38745 47 Ru 0.00014 0.00251 1.69077 48 Ru 0.00018 0.01115 -2.37296 49 Ru -0.00106 0.09565 0.13673 50 Ru -0.00165 0.06815 -0.36938 51 Ru -0.00035 0.01803 0.04025 52 Ru 0.00019 -0.05178 -0.24994 53 Ru -0.00452 -0.24810 0.35840 54 Ru 0.00330 0.31509 0.45039 55 Ru 0.00010 0.00546 1.71503 56 Ru 0.00011 0.01246 -2.35329 57 Ru -0.00063 -0.03074 0.29264 58 Ru -0.00122 0.05710 -0.40657 59 Ru -0.00063 -0.02062 -0.01710 60 Ru 0.00150 0.02517 -0.28295 61 Ru 0.00973 0.32369 -1.49060 62 Ru -0.00010 -0.00344 1.70409 63 Ru 0.00010 -0.02451 -2.36629 64 Ru -0.00047 -0.05963 0.18876 65 Ru -0.00017 -0.09092 -0.32910 66 Ru 0.00132 0.02394 -0.04696 67 Ru 0.00072 0.06274 -0.04644 68 Ru -0.00102 -0.15110 0.08386 69 O 0.00779 -0.12692 -0.18318 70 Ni -0.00008 0.01924 0.06536 71 Ni 0.00233 0.08662 -0.17283 72 O -0.04826 0.01190 0.07687 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197598 0.005534 20.165087 ( 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 -0.004429 -0.002109 23.367976 ( 0.0000, 0.0000, 0.0000) 9 O 3.202051 0.003781 22.747705 ( 0.0000, 0.0000, 0.0000) 10 O 1.247646 1.539642 21.408823 ( 0.0000, 0.0000, 0.0000) 11 O 5.148443 1.539621 21.406389 ( 0.0000, 0.0000, 0.0000) 12 O 0.001015 0.010681 25.740934 ( 0.0000, 0.0000, 0.0000) 13 O 4.415866 1.598016 24.714319 ( 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 3.197532 3.107136 20.171224 ( 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 -0.004572 3.044273 23.335705 ( 0.0000, 0.0000, 0.0000) 23 O 3.200211 3.107908 22.739379 ( 0.0000, 0.0000, 0.0000) 24 O 1.247726 4.653427 21.421947 ( 0.0000, 0.0000, 0.0000) 25 O 5.148038 4.653765 21.420131 ( 0.0000, 0.0000, 0.0000) 26 O 0.006028 3.046692 25.855643 ( 0.0000, 0.0000, 0.0000) 27 O 4.416072 4.699872 24.778875 ( 0.0000, 0.0000, 0.0000) 28 O 1.974223 4.699098 24.771560 ( 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 3.197249 6.210617 20.167529 ( 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 -0.002906 6.242558 23.374337 ( 0.0000, 0.0000, 0.0000) 38 O 3.199137 6.222986 22.569448 ( 0.0000, 0.0000, 0.0000) 39 O 1.236325 7.779378 21.413240 ( 0.0000, 0.0000, 0.0000) 40 O 5.159508 7.779128 21.412219 ( 0.0000, 0.0000, 0.0000) 41 O 0.010970 6.338603 25.935312 ( 0.0000, 0.0000, 0.0000) 42 O 4.412970 7.745862 24.698661 ( 0.0000, 0.0000, 0.0000) 43 O 1.981507 7.751835 24.670346 ( 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 0.000028 -0.002067 21.418412 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198383 1.529891 21.479029 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195296 -0.031245 24.880893 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001000 1.590359 24.695417 ( 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 0.000034 3.105302 21.432743 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198248 4.658607 21.429292 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195482 3.179805 24.603328 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000021 6.210231 21.456135 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197986 7.796593 21.445296 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000507 7.697259 24.750023 ( 0.0000, 0.0000, 0.0000) 69 O 3.176502 0.065756 26.580252 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196708 6.199046 24.510843 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001575 4.637102 24.675850 ( 0.0000, 0.0000, 1.1000) 72 O 1.976995 1.595498 24.695827 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:45:46 -2.05 +inf -516.845722 3 1 +0.0000 iter: 2 03:46:47 -2.44 -2.30 -524.670125 3 1 +0.0000 iter: 3 03:47:49 -2.75 -1.61 -516.437007 3 1 +0.0000 iter: 4 03:48:50 -3.64 -2.90 -516.416312 3 1 +0.0000 iter: 5 03:49:51 -4.24 -3.19 -516.413160 3 1 +0.0000 iter: 6 03:50:52 -4.52 -3.29 -516.411610 2 1 +0.0000 iter: 7 03:51:53 -4.67 -3.32 -516.423144 3 1 -0.0000 iter: 8 03:52:54 -4.93 -2.89 -516.407725 2 1 +0.0000 iter: 9 03:53:55 -5.21 -3.47 -516.406849 2 1 +0.0000 iter: 10 03:54:57 -5.17 -3.46 -516.406599 2 1 -0.0001 iter: 11 03:55:58 -5.54 -3.49 -516.406871 2 1 -0.0001 iter: 12 03:56:58 -5.82 -3.68 -516.406516 2 1 -0.0001 iter: 13 03:57:59 -5.65 -3.47 -516.407323 2 1 -0.0001 iter: 14 03:59:00 -5.44 -3.69 -516.407063 2 1 -0.0001 iter: 15 04:00:02 -5.54 -3.79 -516.407111 2 1 -0.0001 iter: 16 04:01:02 -5.72 -3.80 -516.406909 2 1 -0.0001 iter: 17 04:02:03 -5.77 -3.39 -516.406808 2 1 -0.0001 iter: 18 04:03:04 -6.42 -3.94 -516.406703 2 1 +0.0000 iter: 19 04:04:05 -6.53 -3.99 -516.406607 2 1 -0.0001 iter: 20 04:05:06 -6.38 -4.11 -516.406266 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-59.894527, -52.752365, -0.241967) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000039) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 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, -0.000013) 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, 0.000023) 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, 0.000001) 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, -0.000012) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000004) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, 0.000026) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000004) 51 Ru ( 0.000000, 0.000000, -0.000012) 52 Ru ( 0.000000, 0.000000, -0.000010) 53 Ru ( 0.000000, 0.000000, 0.000017) 54 Ru ( 0.000000, 0.000000, 0.000056) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000007) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000008) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000017) 62 Ru ( 0.000000, 0.000000, -0.000007) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000013) 67 Ru ( 0.000000, 0.000000, -0.000006) 68 Ru ( 0.000000, 0.000000, -0.000024) 69 O ( 0.000000, 0.000000, 0.000013) 70 Ni ( 0.000000, 0.000000, 0.000020) 71 Ni ( 0.000000, 0.000000, -0.000154) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.250261 Potential: -537.221457 External: +0.000000 XC: -381.607230 Entropy (-ST): -0.487696 Local: +23.416008 -------------------------- Free energy: -516.650114 Extrapolated: -516.406266 Dipole-layer corrected work functions: 5.695385, 6.429491 eV Spin contamination: 0.000266 electrons Fermi level: -6.06244 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11722 0.24982 -6.11721 0.24981 0 338 -6.07969 0.19514 -6.07969 0.19513 0 339 -6.01108 0.08788 -6.01108 0.08788 0 340 -6.00091 0.07536 -6.00091 0.07536 1 337 -6.09093 0.21291 -6.09092 0.21290 1 338 -6.06493 0.17082 -6.06493 0.17083 1 339 -6.05230 0.14983 -6.05231 0.14984 1 340 -6.02783 0.11119 -6.02783 0.11118 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 -0.01657 -0.30330 1 O 0.00031 -0.03182 0.55705 2 O -0.46477 -0.00506 -0.68939 3 O 0.46466 -0.00535 -0.68936 4 O 0.00052 -0.08206 0.01865 5 O 0.00292 0.00440 0.19423 6 O 0.03300 0.00778 -0.05243 7 O -0.03295 0.00826 -0.05159 8 O -0.01675 -0.02946 -0.02062 9 O -0.01608 0.01088 0.21664 10 O -0.03087 0.04182 0.11966 11 O 0.02797 0.04278 0.11446 12 O -0.00069 -0.07046 -0.00847 13 O -0.02135 -0.02311 -0.05859 14 O 0.00025 -0.00085 -0.35233 15 O 0.00020 0.02241 0.57367 16 O -0.44986 -0.00555 -0.68488 17 O 0.44989 -0.00556 -0.68479 18 O -0.00055 -0.02856 0.03032 19 O 0.00440 -0.15998 0.51302 20 O -0.02182 -0.01510 -0.04073 21 O 0.02129 -0.01560 -0.04104 22 O -0.00040 0.06133 0.16647 23 O -0.00199 -0.03079 -0.65771 24 O 0.01068 0.02985 -0.00534 25 O -0.00994 0.02996 -0.00348 26 O -0.00487 0.05236 -0.09970 27 O -0.15884 -0.10226 0.19096 28 O 0.17787 -0.11324 0.19681 29 O 0.00009 -0.00282 -0.35303 30 O 0.00015 0.00907 0.53852 31 O -0.45950 0.00753 -0.67751 32 O 0.45923 0.00743 -0.67766 33 O -0.00022 0.11569 0.03410 34 O 0.00278 0.05430 0.65508 35 O -0.00816 0.00361 -0.00313 36 O 0.00817 0.00416 -0.00273 37 O 0.00468 -0.05737 0.02431 38 O 0.00735 0.04542 0.07061 39 O -0.00176 -0.00538 0.02573 40 O 0.00402 -0.00799 0.01965 41 O -0.00878 -0.07166 -0.07441 42 O -0.01224 -0.03659 -0.02408 43 O 0.00467 -0.05346 -0.01934 44 O 0.00043 -0.00569 1.38116 45 O -0.00038 0.00822 1.37040 46 O -0.00012 0.00205 1.38566 47 Ru 0.00013 0.00261 1.69222 48 Ru 0.00029 0.01406 -2.37424 49 Ru -0.00085 0.09633 0.13668 50 Ru -0.00169 0.06675 -0.36290 51 Ru -0.00055 0.02030 0.07160 52 Ru -0.00029 -0.02947 -0.26251 53 Ru -0.00432 -0.20733 0.27787 54 Ru 0.00127 0.32340 0.40296 55 Ru 0.00011 0.00611 1.71686 56 Ru 0.00005 0.00921 -2.35316 57 Ru -0.00067 -0.03479 0.29226 58 Ru -0.00106 0.05582 -0.40383 59 Ru -0.00041 -0.02844 -0.00194 60 Ru 0.00125 -0.01142 -0.26914 61 Ru 0.00862 0.32084 -0.67074 62 Ru -0.00010 -0.00348 1.70564 63 Ru 0.00010 -0.02496 -2.37030 64 Ru -0.00062 -0.05977 0.18243 65 Ru -0.00026 -0.09207 -0.32784 66 Ru 0.00179 0.02830 -0.04607 67 Ru 0.00070 0.07780 -0.02237 68 Ru -0.00119 -0.10534 0.05669 69 O 0.00825 -0.12873 -0.10356 70 Ni 0.00078 0.02473 0.07769 71 Ni 0.00310 0.11341 -0.15729 72 O -0.00299 -0.00154 -0.03275 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197649 0.005046 20.165376 ( 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 -0.004907 -0.002685 23.369146 ( 0.0000, 0.0000, 0.0000) 9 O 3.201591 0.004753 22.753354 ( 0.0000, 0.0000, 0.0000) 10 O 1.246128 1.540632 21.412448 ( 0.0000, 0.0000, 0.0000) 11 O 5.149884 1.540682 21.409863 ( 0.0000, 0.0000, 0.0000) 12 O 0.001007 0.008923 25.740405 ( 0.0000, 0.0000, 0.0000) 13 O 4.414571 1.599520 24.718428 ( 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 3.197519 3.106424 20.171711 ( 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 -0.004614 3.049217 23.339855 ( 0.0000, 0.0000, 0.0000) 23 O 3.200134 3.106914 22.727452 ( 0.0000, 0.0000, 0.0000) 24 O 1.248519 4.654194 21.421464 ( 0.0000, 0.0000, 0.0000) 25 O 5.147254 4.654520 21.419724 ( 0.0000, 0.0000, 0.0000) 26 O 0.005845 3.052936 25.854818 ( 0.0000, 0.0000, 0.0000) 27 O 4.412452 4.699939 24.787982 ( 0.0000, 0.0000, 0.0000) 28 O 1.978344 4.699025 24.781067 ( 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 3.197250 6.212217 20.168028 ( 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 -0.002717 6.239917 23.374523 ( 0.0000, 0.0000, 0.0000) 38 O 3.199377 6.224505 22.571395 ( 0.0000, 0.0000, 0.0000) 39 O 1.236481 7.779537 21.413957 ( 0.0000, 0.0000, 0.0000) 40 O 5.159443 7.779184 21.412590 ( 0.0000, 0.0000, 0.0000) 41 O 0.010617 6.333549 25.934052 ( 0.0000, 0.0000, 0.0000) 42 O 4.412948 7.743099 24.698294 ( 0.0000, 0.0000, 0.0000) 43 O 1.981319 7.748579 24.670224 ( 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 -0.000009 -0.001747 21.420178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198355 1.525600 21.474481 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195181 -0.035967 24.884469 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000974 1.595150 24.705379 ( 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 0.000008 3.105990 21.433807 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198268 4.662457 21.422125 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195801 3.184123 24.563563 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000026 6.210222 21.455553 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198008 7.797863 21.445869 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000576 7.695427 24.750483 ( 0.0000, 0.0000, 0.0000) 69 O 3.176765 0.062080 26.581567 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196723 6.198982 24.514247 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001488 4.641299 24.670736 ( 0.0000, 0.0000, 1.1000) 72 O 1.977689 1.597540 24.700475 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:07:59 -1.95 +inf -518.734840 3 1 +0.0000 iter: 2 04:09:00 -1.92 -1.97 -546.294400 4 1 -0.0000 iter: 3 04:10:02 -2.20 -1.41 -516.541294 4 1 +0.0000 iter: 4 04:11:02 -3.10 -2.66 -516.472792 3 1 +0.0000 iter: 5 04:12:04 -3.69 -3.00 -516.465951 3 1 +0.0000 iter: 6 04:13:05 -4.21 -3.13 -516.458389 3 1 +0.0000 iter: 7 04:14:06 -4.54 -3.17 -516.459239 2 1 -0.0000 iter: 8 04:15:08 -5.11 -3.29 -516.455976 3 1 -0.0000 iter: 9 04:16:08 -4.91 -3.28 -516.454194 3 1 -0.0000 iter: 10 04:17:10 -5.05 -3.41 -516.453919 2 1 -0.0000 iter: 11 04:18:12 -5.12 -3.43 -516.463371 2 1 -0.0000 iter: 12 04:19:13 -5.45 -3.14 -516.454061 2 1 -0.0000 iter: 13 04:20:14 -5.95 -3.58 -516.454277 2 1 -0.0000 iter: 14 04:21:15 -5.79 -3.64 -516.454397 3 1 -0.0000 iter: 15 04:22:17 -5.50 -3.71 -516.455615 2 1 -0.0001 iter: 16 04:23:17 -6.07 -3.61 -516.453948 2 1 -0.0001 iter: 17 04:24:19 -5.69 -3.60 -516.454481 3 1 -0.0000 iter: 18 04:25:20 -5.60 -3.92 -516.454460 2 1 -0.0001 iter: 19 04:26:21 -5.91 -3.96 -516.454606 2 1 -0.0000 iter: 20 04:27:22 -6.33 -3.89 -516.453787 2 1 -0.0000 iter: 21 04:28:23 -6.13 -3.60 -516.454242 2 1 -0.0001 iter: 22 04:29:24 -6.42 -4.02 -516.454231 2 1 -0.0001 Converged after 22 iterations. Dipole moment: (-59.850092, -52.131810, -0.245424) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000027) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000009) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000024) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000009) 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, 0.000004) 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, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000013) 52 Ru ( 0.000000, 0.000000, -0.000010) 53 Ru ( 0.000000, 0.000000, 0.000010) 54 Ru ( 0.000000, 0.000000, 0.000058) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000007) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000016) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, 0.000026) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000005) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000021) 67 Ru ( 0.000000, 0.000000, -0.000007) 68 Ru ( 0.000000, 0.000000, -0.000013) 69 O ( 0.000000, 0.000000, 0.000008) 70 Ni ( 0.000000, 0.000000, 0.000018) 71 Ni ( 0.000000, 0.000000, -0.000133) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.607509 Potential: -538.376957 External: +0.000000 XC: -381.843054 Entropy (-ST): -0.483227 Local: +23.399885 -------------------------- Free energy: -516.695845 Extrapolated: -516.454231 Dipole-layer corrected work functions: 5.692652, 6.437248 eV Spin contamination: 0.000241 electrons Fermi level: -6.06495 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12292 0.25374 -6.12292 0.25374 0 338 -6.08164 0.19423 -6.08163 0.19421 0 339 -6.00943 0.08260 -6.00943 0.08260 0 340 -6.00319 0.07509 -6.00319 0.07509 1 337 -6.09500 0.21530 -6.09500 0.21529 1 338 -6.06797 0.17170 -6.06797 0.17171 1 339 -6.05239 0.14584 -6.05240 0.14585 1 340 -6.03163 0.11311 -6.03163 0.11310 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00019 -0.01620 -0.30470 1 O 0.00028 -0.03345 0.55775 2 O -0.46529 -0.00529 -0.68718 3 O 0.46511 -0.00559 -0.68713 4 O -0.00008 -0.10452 -0.03458 5 O 0.00352 0.01127 0.22056 6 O 0.03282 0.00988 -0.04605 7 O -0.03280 0.01027 -0.04511 8 O -0.01383 0.00971 -0.00304 9 O -0.01427 -0.00223 0.15868 10 O -0.01097 0.02261 0.08269 11 O 0.01051 0.02398 0.08111 12 O -0.00019 -0.04098 0.01715 13 O -0.04754 -0.00782 -0.14548 14 O 0.00026 0.00168 -0.35227 15 O 0.00018 0.02385 0.56395 16 O -0.45071 -0.00568 -0.68222 17 O 0.45078 -0.00569 -0.68215 18 O -0.00049 -0.04034 -0.01487 19 O 0.00435 -0.15580 0.52958 20 O -0.02486 -0.01602 -0.03233 21 O 0.02438 -0.01648 -0.03271 22 O -0.00445 0.01000 0.14704 23 O -0.00138 -0.00171 -0.93221 24 O -0.00627 0.02651 -0.01398 25 O 0.00819 0.02656 -0.01281 26 O -0.00366 0.03806 -0.02286 27 O -0.11789 -0.12036 0.04714 28 O 0.13292 -0.11168 0.04498 29 O 0.00012 -0.00296 -0.35057 30 O 0.00018 0.01202 0.53907 31 O -0.45964 0.00769 -0.67546 32 O 0.45936 0.00761 -0.67559 33 O -0.00051 0.15644 -0.00976 34 O 0.00297 0.05545 0.64992 35 O -0.00622 0.00344 -0.00084 36 O 0.00623 0.00406 -0.00031 37 O 0.00159 -0.03649 0.01751 38 O 0.00535 0.02298 0.05869 39 O -0.00335 0.00101 0.02248 40 O 0.00484 -0.00060 0.01912 41 O -0.00004 -0.05044 -0.06042 42 O -0.01226 -0.02163 -0.02543 43 O -0.00219 -0.04603 -0.01496 44 O 0.00046 -0.00684 1.39549 45 O -0.00041 0.00852 1.38199 46 O -0.00010 0.00272 1.39769 47 Ru 0.00013 0.00308 1.69513 48 Ru 0.00039 0.01738 -2.35555 49 Ru -0.00063 0.09209 0.13141 50 Ru -0.00174 0.06310 -0.35237 51 Ru -0.00108 0.02209 0.10850 52 Ru -0.00124 -0.06563 -0.25878 53 Ru -0.00670 -0.12145 0.21729 54 Ru -0.00261 0.27803 0.33011 55 Ru 0.00012 0.00631 1.72092 56 Ru -0.00001 0.00504 -2.33461 57 Ru -0.00076 -0.04207 0.28968 58 Ru -0.00088 0.05298 -0.40033 59 Ru -0.00003 -0.03014 0.02500 60 Ru 0.00080 0.00624 -0.24590 61 Ru 0.00321 0.20137 0.02493 62 Ru -0.00009 -0.00379 1.70947 63 Ru 0.00007 -0.02494 -2.35677 64 Ru -0.00084 -0.05184 0.17556 65 Ru -0.00042 -0.09132 -0.32437 66 Ru 0.00221 0.02952 -0.03205 67 Ru 0.00054 0.08476 0.02228 68 Ru -0.00213 -0.04814 0.03977 69 O 0.01058 -0.12102 -0.04469 70 Ni 0.00064 0.01677 0.09103 71 Ni 0.00380 0.12583 -0.11287 72 O 0.03182 -0.00244 -0.12741 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197701 0.003202 20.164663 ( 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 -0.005566 -0.002684 23.370854 ( 0.0000, 0.0000, 0.0000) 9 O 3.200938 0.005774 22.760712 ( 0.0000, 0.0000, 0.0000) 10 O 1.244517 1.541676 21.416982 ( 0.0000, 0.0000, 0.0000) 11 O 5.151442 1.541829 21.414266 ( 0.0000, 0.0000, 0.0000) 12 O 0.001002 0.006935 25.740244 ( 0.0000, 0.0000, 0.0000) 13 O 4.412290 1.601578 24.720836 ( 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 3.197499 3.105034 20.171282 ( 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 -0.004792 3.054501 23.345807 ( 0.0000, 0.0000, 0.0000) 23 O 3.200033 3.106144 22.702030 ( 0.0000, 0.0000, 0.0000) 24 O 1.249139 4.655345 21.420607 ( 0.0000, 0.0000, 0.0000) 25 O 5.146681 4.655656 21.418962 ( 0.0000, 0.0000, 0.0000) 26 O 0.005656 3.060566 25.854700 ( 0.0000, 0.0000, 0.0000) 27 O 4.407753 4.698776 24.797194 ( 0.0000, 0.0000, 0.0000) 28 O 1.983684 4.698106 24.790635 ( 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 3.197242 6.216146 20.167960 ( 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 -0.002532 6.236756 23.374748 ( 0.0000, 0.0000, 0.0000) 38 O 3.199683 6.226196 22.574001 ( 0.0000, 0.0000, 0.0000) 39 O 1.236614 7.779842 21.414986 ( 0.0000, 0.0000, 0.0000) 40 O 5.159421 7.779366 21.413213 ( 0.0000, 0.0000, 0.0000) 41 O 0.010338 6.327324 25.932182 ( 0.0000, 0.0000, 0.0000) 42 O 4.412893 7.739817 24.697629 ( 0.0000, 0.0000, 0.0000) 43 O 1.980893 7.744388 24.670041 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000071 -0.001126 21.423762 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198297 1.519045 21.466302 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194930 -0.041500 24.890041 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001032 1.602719 24.719386 ( 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 -0.000019 3.106452 21.435609 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198293 4.667617 21.411244 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196135 3.189179 24.526019 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000109 6.210573 21.454694 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198037 7.800303 21.447341 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000693 7.693602 24.751183 ( 0.0000, 0.0000, 0.0000) 69 O 3.177217 0.056669 26.583454 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196748 6.198938 24.519398 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001333 4.647597 24.664355 ( 0.0000, 0.0000, 1.1000) 72 O 1.979242 1.600048 24.703637 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:32:03 -1.84 +inf -517.932568 3 1 -0.0003 iter: 2 04:33:04 -1.94 -1.99 -540.074564 4 1 -0.0002 iter: 3 04:34:05 -2.25 -1.47 -516.825919 3 1 -0.0001 iter: 4 04:35:06 -2.93 -2.35 -516.562111 3 1 -0.0001 iter: 5 04:36:07 -3.19 -2.70 -516.502233 3 1 -0.0002 iter: 6 04:37:08 -4.27 -2.98 -516.504443 3 1 -0.0001 iter: 7 04:38:09 -4.26 -3.06 -516.494523 3 1 -0.0002 iter: 8 04:39:10 -4.72 -3.12 -516.491682 2 1 -0.0002 iter: 9 04:40:12 -4.90 -3.33 -516.490928 3 1 -0.0001 iter: 10 04:41:13 -5.09 -3.34 -516.491363 2 1 -0.0001 iter: 11 04:42:14 -5.62 -3.47 -516.490675 2 1 -0.0000 iter: 12 04:43:14 -5.75 -3.41 -516.490978 2 1 -0.0001 iter: 13 04:44:16 -5.70 -3.55 -516.490847 2 1 -0.0001 iter: 14 04:45:17 -5.70 -3.58 -516.491750 2 1 -0.0001 iter: 15 04:46:19 -5.82 -3.61 -516.490796 2 1 -0.0001 iter: 16 04:47:20 -5.77 -3.66 -516.491702 2 1 -0.0001 iter: 17 04:48:21 -5.46 -3.70 -516.491589 2 1 -0.0002 iter: 18 04:49:21 -5.52 -3.78 -516.492159 2 1 -0.0000 iter: 19 04:50:23 -5.97 -3.67 -516.490611 2 1 -0.0000 iter: 20 04:51:24 -6.03 -3.70 -516.491302 2 1 -0.0001 iter: 21 04:52:25 -6.23 -3.87 -516.491256 2 1 -0.0001 iter: 22 04:53:26 -6.38 -3.88 -516.491285 2 1 -0.0001 iter: 23 04:54:27 -6.30 -3.88 -516.490474 2 1 -0.0001 iter: 24 04:55:28 -6.53 -3.67 -516.491126 2 1 -0.0001 iter: 25 04:56:30 -6.86 -3.94 -516.490991 2 1 -0.0001 iter: 26 04:57:30 -6.63 -3.99 -516.490887 2 1 -0.0001 iter: 27 04:58:31 -6.22 -4.04 -516.490410 2 1 -0.0000 Converged after 27 iterations. Dipole moment: (-59.789202, -51.291074, -0.242955) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000012) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, 0.000000) 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, -0.000009) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000023) 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, -0.000009) 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, -0.000002) 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, 0.000005) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000008) 52 Ru ( 0.000000, 0.000000, -0.000007) 53 Ru ( 0.000000, 0.000000, 0.000006) 54 Ru ( 0.000000, 0.000000, 0.000063) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000014) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, 0.000019) 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, -0.000002) 66 Ru ( 0.000000, 0.000000, 0.000020) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, -0.000025) 69 O ( 0.000000, 0.000000, 0.000005) 70 Ni ( 0.000000, 0.000000, 0.000018) 71 Ni ( 0.000000, 0.000000, -0.000134) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.405504 Potential: -539.062773 External: +0.000000 XC: -381.982501 Entropy (-ST): -0.480759 Local: +23.389740 -------------------------- Free energy: -516.730789 Extrapolated: -516.490410 Dipole-layer corrected work functions: 5.697716, 6.434821 eV Spin contamination: 0.000234 electrons Fermi level: -6.06627 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12459 0.25416 -6.12458 0.25416 0 338 -6.08478 0.19717 -6.08477 0.19716 0 339 -6.00838 0.07969 -6.00838 0.07969 0 340 -6.00295 0.07330 -6.00295 0.07330 1 337 -6.09778 0.21752 -6.09778 0.21751 1 338 -6.06712 0.16809 -6.06712 0.16809 1 339 -6.05424 0.14671 -6.05424 0.14672 1 340 -6.03386 0.11447 -6.03386 0.11446 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00018 -0.01500 -0.30451 1 O 0.00023 -0.02838 0.56155 2 O -0.46406 -0.00580 -0.69278 3 O 0.46381 -0.00610 -0.69273 4 O -0.00064 -0.12724 -0.11230 5 O 0.00413 0.01738 0.26260 6 O 0.03098 0.01085 -0.04867 7 O -0.03092 0.01119 -0.04766 8 O -0.00866 0.04884 0.02360 9 O 0.00820 -0.00366 0.04339 10 O 0.01687 -0.00062 0.01283 11 O -0.01782 0.00174 0.01629 12 O -0.00028 0.01107 0.06499 13 O -0.04097 -0.00269 -0.16815 14 O 0.00026 0.00352 -0.35149 15 O 0.00021 0.02299 0.55317 16 O -0.44983 -0.00525 -0.68852 17 O 0.44995 -0.00524 -0.68846 18 O 0.00003 -0.04801 -0.06952 19 O 0.00428 -0.14755 0.54888 20 O -0.03067 -0.01560 -0.02818 21 O 0.03021 -0.01607 -0.02861 22 O -0.00632 -0.01198 0.11425 23 O 0.00021 0.01374 -0.79067 24 O -0.01088 0.01931 -0.03607 25 O 0.01281 0.02024 -0.03594 26 O 0.00080 0.08544 0.07459 27 O -0.04733 -0.14043 -0.04562 28 O 0.06401 -0.11599 -0.06526 29 O 0.00012 -0.00206 -0.34905 30 O 0.00027 0.01115 0.54344 31 O -0.45797 0.00775 -0.68183 32 O 0.45767 0.00769 -0.68197 33 O -0.00022 0.19178 -0.06120 34 O 0.00301 0.05715 0.64069 35 O 0.00076 0.00315 -0.01090 36 O -0.00067 0.00385 -0.01040 37 O -0.00224 0.01621 0.00971 38 O 0.00187 0.00368 -0.02902 39 O -0.00542 0.00600 0.02018 40 O 0.00550 0.00465 0.01955 41 O 0.00161 -0.07069 -0.04374 42 O -0.01347 0.00297 0.01672 43 O 0.00380 -0.01411 0.03554 44 O 0.00047 -0.00537 1.36631 45 O -0.00042 0.00661 1.35048 46 O -0.00007 0.00317 1.36744 47 Ru 0.00014 0.00374 1.69409 48 Ru 0.00046 0.02078 -2.38328 49 Ru -0.00036 0.07741 0.09591 50 Ru -0.00185 0.05796 -0.35165 51 Ru -0.00113 0.01797 0.14146 52 Ru -0.00164 -0.08570 -0.21719 53 Ru -0.00527 -0.03913 0.04061 54 Ru -0.00461 0.17646 0.19044 55 Ru 0.00013 0.00633 1.72071 56 Ru -0.00010 0.00669 -2.35806 57 Ru -0.00086 -0.05085 0.26212 58 Ru -0.00076 0.04645 -0.40426 59 Ru 0.00065 -0.03517 0.04185 60 Ru 0.00035 0.02882 -0.21210 61 Ru -0.00169 0.04812 0.44177 62 Ru -0.00008 -0.00410 1.70871 63 Ru 0.00002 -0.03109 -2.38844 64 Ru -0.00101 -0.03351 0.14877 65 Ru -0.00078 -0.08771 -0.32915 66 Ru 0.00198 0.03319 -0.03838 67 Ru 0.00004 0.05823 0.05293 68 Ru -0.00386 0.04839 -0.02951 69 O 0.01183 -0.09002 0.07998 70 Ni 0.00189 0.00027 0.12415 71 Ni 0.00449 0.13092 -0.04158 72 O 0.03705 -0.00875 -0.15948 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197726 -0.000199 20.162046 ( 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 -0.006148 -0.001751 23.372629 ( 0.0000, 0.0000, 0.0000) 9 O 3.200768 0.006517 22.765964 ( 0.0000, 0.0000, 0.0000) 10 O 1.243778 1.542249 21.420022 ( 0.0000, 0.0000, 0.0000) 11 O 5.152122 1.542519 21.417305 ( 0.0000, 0.0000, 0.0000) 12 O 0.000991 0.006013 25.741366 ( 0.0000, 0.0000, 0.0000) 13 O 4.410310 1.603054 24.720207 ( 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 3.197489 3.103275 20.169500 ( 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 -0.005049 3.058127 23.351653 ( 0.0000, 0.0000, 0.0000) 23 O 3.199967 3.105855 22.674663 ( 0.0000, 0.0000, 0.0000) 24 O 1.249425 4.656465 21.419275 ( 0.0000, 0.0000, 0.0000) 25 O 5.146457 4.656786 21.417697 ( 0.0000, 0.0000, 0.0000) 26 O 0.005612 3.067730 25.856137 ( 0.0000, 0.0000, 0.0000) 27 O 4.404155 4.695789 24.802970 ( 0.0000, 0.0000, 0.0000) 28 O 1.988004 4.695781 24.796244 ( 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 3.197237 6.222091 20.166769 ( 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 -0.002461 6.235106 23.374969 ( 0.0000, 0.0000, 0.0000) 38 O 3.199909 6.227405 22.574777 ( 0.0000, 0.0000, 0.0000) 39 O 1.236606 7.780177 21.416051 ( 0.0000, 0.0000, 0.0000) 40 O 5.159501 7.779591 21.413987 ( 0.0000, 0.0000, 0.0000) 41 O 0.010160 6.321560 25.930189 ( 0.0000, 0.0000, 0.0000) 42 O 4.412713 7.737650 24.697743 ( 0.0000, 0.0000, 0.0000) 43 O 1.980646 7.741406 24.670849 ( 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 -0.000131 -0.000434 21.428615 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198230 1.512759 21.457049 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194667 -0.045787 24.893837 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001157 1.610283 24.731672 ( 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 -0.000023 3.106169 21.437521 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198316 4.672060 21.400010 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196332 3.192621 24.505793 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000196 6.211421 21.453335 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198054 7.802761 21.449236 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000849 7.693476 24.750831 ( 0.0000, 0.0000, 0.0000) 69 O 3.177733 0.051567 26.586475 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196807 6.198773 24.525261 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001144 4.654074 24.659601 ( 0.0000, 0.0000, 1.1000) 72 O 1.980712 1.601726 24.703688 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:01:13 -1.97 +inf -526.578489 3 1 -0.0001 iter: 2 05:02:14 -1.37 -1.64 -606.698669 35 1 +0.0000 iter: 3 05:03:15 -1.69 -1.23 -516.822737 34 1 -0.0001 iter: 4 05:04:17 -2.32 -2.37 -516.572949 3 1 -0.0000 iter: 5 05:05:18 -3.04 -2.79 -516.538213 3 1 -0.0000 iter: 6 05:06:20 -3.66 -3.04 -516.525338 3 1 -0.0000 iter: 7 05:07:21 -3.98 -3.14 -516.531267 3 1 -0.0000 iter: 8 05:08:21 -4.69 -3.11 -516.521906 3 1 -0.0000 iter: 9 05:09:23 -4.76 -3.18 -516.519641 2 1 -0.0000 iter: 10 05:10:24 -4.94 -3.35 -516.518615 2 1 -0.0000 iter: 11 05:11:25 -5.19 -3.41 -516.519320 2 1 -0.0000 iter: 12 05:12:25 -5.80 -3.41 -516.517581 2 1 -0.0000 iter: 13 05:13:27 -5.67 -3.43 -516.518389 2 1 -0.0000 iter: 14 05:14:28 -5.60 -3.50 -516.518118 2 1 -0.0001 iter: 15 05:15:29 -5.52 -3.56 -516.518466 3 1 -0.0001 iter: 16 05:16:30 -5.47 -3.60 -516.517176 2 1 -0.0001 iter: 17 05:17:32 -5.61 -3.47 -516.517500 2 1 -0.0001 iter: 18 05:18:32 -5.62 -3.81 -516.517195 2 1 -0.0000 iter: 19 05:19:34 -5.74 -3.88 -516.517146 2 1 -0.0000 iter: 20 05:20:35 -6.18 -3.93 -516.516616 2 1 -0.0000 iter: 21 05:21:36 -6.52 -3.81 -516.517233 2 1 -0.0000 iter: 22 05:22:37 -6.59 -3.94 -516.516977 2 1 -0.0000 iter: 23 05:23:38 -6.51 -4.01 -516.516972 2 1 -0.0000 Converged after 23 iterations. Dipole moment: (-59.730483, -50.546037, -0.245923) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000039) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 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, -0.000005) 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, 0.000012) 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, -0.000005) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000003) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000032) 55 Ru ( 0.000000, 0.000000, 0.000002) 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, 0.000008) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000005) 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, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000012) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, -0.000019) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000007) 71 Ni ( 0.000000, 0.000000, -0.000072) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.149055 Potential: -538.898356 External: +0.000000 XC: -381.923239 Entropy (-ST): -0.477558 Local: +23.394348 -------------------------- Free energy: -516.755751 Extrapolated: -516.516972 Dipole-layer corrected work functions: 5.692370, 6.438479 eV Spin contamination: 0.000108 electrons Fermi level: -6.06542 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12729 0.25836 -6.12729 0.25836 0 338 -6.08498 0.19884 -6.08497 0.19884 0 339 -6.00584 0.07765 -6.00584 0.07765 0 340 -6.00250 0.07374 -6.00250 0.07375 1 337 -6.09581 0.21581 -6.09581 0.21581 1 338 -6.06804 0.17103 -6.06804 0.17103 1 339 -6.05230 0.14492 -6.05231 0.14493 1 340 -6.03248 0.11366 -6.03248 0.11366 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00022 -0.01417 -0.30331 1 O 0.00019 -0.02414 0.55898 2 O -0.46929 -0.00621 -0.68493 3 O 0.46900 -0.00649 -0.68487 4 O -0.00066 -0.08563 -0.09132 5 O 0.00443 0.02468 0.29229 6 O 0.02747 0.01099 -0.04400 7 O -0.02739 0.01126 -0.04294 8 O -0.00527 0.02100 0.03432 9 O 0.01116 -0.00390 0.02386 10 O 0.00893 -0.03741 -0.01279 11 O -0.01229 -0.03461 -0.01131 12 O -0.00144 0.04012 0.07907 13 O 0.00628 0.01442 -0.14737 14 O 0.00028 0.00851 -0.34824 15 O 0.00023 0.02421 0.53069 16 O -0.45495 -0.00489 -0.68021 17 O 0.45510 -0.00488 -0.68018 18 O 0.00013 -0.04624 -0.15265 19 O 0.00440 -0.14544 0.56648 20 O -0.03889 -0.01359 -0.01750 21 O 0.03838 -0.01403 -0.01794 22 O -0.00525 0.07009 0.11005 23 O 0.00714 0.05715 -0.39894 24 O -0.02256 0.03293 -0.05475 25 O 0.02503 0.03336 -0.05449 26 O -0.00419 0.09133 0.12977 27 O -0.00626 -0.08494 -0.08279 28 O 0.03397 -0.07572 -0.07491 29 O 0.00017 -0.00367 -0.34328 30 O 0.00034 0.00899 0.53770 31 O -0.46257 0.00773 -0.67353 32 O 0.46223 0.00769 -0.67367 33 O 0.00020 0.14789 -0.05137 34 O 0.00351 0.06562 0.63214 35 O 0.00431 0.00155 -0.02069 36 O -0.00426 0.00225 -0.02004 37 O -0.00383 -0.02495 0.02045 38 O 0.00122 0.00777 -0.00974 39 O -0.00008 0.02555 0.03050 40 O 0.00053 0.02386 0.02829 41 O -0.01160 -0.08535 -0.07881 42 O -0.01692 -0.00685 0.01376 43 O 0.00871 -0.02045 0.03536 44 O 0.00049 -0.00594 1.38254 45 O -0.00042 0.00681 1.36548 46 O -0.00001 0.00372 1.37942 47 Ru 0.00014 0.00431 1.70304 48 Ru 0.00052 0.02263 -2.35790 49 Ru -0.00020 0.05831 0.05401 50 Ru -0.00200 0.05083 -0.33207 51 Ru -0.00095 0.01149 0.14129 52 Ru -0.00114 -0.07292 -0.10129 53 Ru -0.00511 0.07280 -0.00262 54 Ru -0.00420 0.05134 0.06744 55 Ru 0.00013 0.00573 1.73185 56 Ru -0.00019 0.00600 -2.33277 57 Ru -0.00089 -0.06012 0.23239 58 Ru -0.00064 0.03904 -0.39691 59 Ru 0.00066 -0.01894 0.08495 60 Ru -0.00019 0.01480 -0.07298 61 Ru -0.00587 -0.11637 0.40025 62 Ru -0.00006 -0.00435 1.71947 63 Ru 0.00001 -0.03356 -2.36850 64 Ru -0.00123 -0.01107 0.12323 65 Ru -0.00104 -0.07919 -0.31702 66 Ru 0.00081 0.01437 0.00470 67 Ru -0.00029 0.03798 0.06462 68 Ru -0.00427 0.10019 -0.01764 69 O 0.01087 -0.07383 0.04923 70 Ni 0.00460 -0.02159 0.11810 71 Ni 0.00507 0.10671 0.02487 72 O -0.01226 0.00967 -0.14120 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197729 -0.003904 20.158967 ( 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 -0.006623 -0.001030 23.374338 ( 0.0000, 0.0000, 0.0000) 9 O 3.200869 0.006928 22.770018 ( 0.0000, 0.0000, 0.0000) 10 O 1.243413 1.541752 21.421760 ( 0.0000, 0.0000, 0.0000) 11 O 5.152371 1.542149 21.419055 ( 0.0000, 0.0000, 0.0000) 12 O 0.000946 0.006213 25.743554 ( 0.0000, 0.0000, 0.0000) 13 O 4.409633 1.604203 24.716957 ( 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 3.197485 3.101282 20.165074 ( 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 -0.005325 3.062186 23.357659 ( 0.0000, 0.0000, 0.0000) 23 O 3.200092 3.106955 22.652139 ( 0.0000, 0.0000, 0.0000) 24 O 1.249114 4.657944 21.417318 ( 0.0000, 0.0000, 0.0000) 25 O 5.146859 4.658278 21.415793 ( 0.0000, 0.0000, 0.0000) 26 O 0.005510 3.073777 25.859338 ( 0.0000, 0.0000, 0.0000) 27 O 4.401755 4.692452 24.805179 ( 0.0000, 0.0000, 0.0000) 28 O 1.991450 4.692944 24.798653 ( 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 3.197239 6.228579 20.165292 ( 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 -0.002498 6.233331 23.375575 ( 0.0000, 0.0000, 0.0000) 38 O 3.200080 6.228421 22.575324 ( 0.0000, 0.0000, 0.0000) 39 O 1.236610 7.780954 21.417415 ( 0.0000, 0.0000, 0.0000) 40 O 5.159555 7.780261 21.415114 ( 0.0000, 0.0000, 0.0000) 41 O 0.009745 6.316323 25.927035 ( 0.0000, 0.0000, 0.0000) 42 O 4.412286 7.736130 24.697990 ( 0.0000, 0.0000, 0.0000) 43 O 1.980664 7.739141 24.671955 ( 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 -0.000184 0.000225 21.434357 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198171 1.507599 21.449215 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194388 -0.047003 24.896877 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001314 1.616058 24.740774 ( 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 -0.000013 3.105579 21.440426 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198328 4.674853 21.391718 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196338 3.192425 24.498635 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000261 6.212244 21.452669 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198058 7.805085 21.451499 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001028 7.695184 24.750593 ( 0.0000, 0.0000, 0.0000) 69 O 3.178268 0.046839 26.588408 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196950 6.198183 24.531146 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000918 4.660027 24.657257 ( 0.0000, 0.0000, 1.1000) 72 O 1.980906 1.602983 24.701075 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:26:19 -2.35 +inf -517.028792 3 1 -0.0001 iter: 2 05:27:21 -2.40 -2.22 -525.088485 3 1 -0.0001 iter: 3 05:28:23 -2.68 -1.68 -516.620720 3 1 -0.0000 iter: 4 05:29:25 -3.33 -2.67 -516.548886 3 1 -0.0001 iter: 5 05:30:27 -3.80 -3.11 -516.539146 3 1 -0.0001 iter: 6 05:31:29 -4.53 -3.33 -516.539919 2 1 -0.0001 iter: 7 05:32:30 -4.69 -3.32 -516.536057 3 1 -0.0001 iter: 8 05:33:32 -5.23 -3.31 -516.535452 2 1 -0.0001 iter: 9 05:34:33 -5.29 -3.49 -516.534722 2 1 -0.0001 iter: 10 05:35:35 -5.24 -3.54 -516.535314 2 1 -0.0001 iter: 11 05:36:38 -5.85 -3.60 -516.534542 2 1 -0.0001 iter: 12 05:37:39 -5.85 -3.65 -516.535395 2 1 -0.0001 iter: 13 05:38:41 -5.59 -3.63 -516.534934 2 1 -0.0001 iter: 14 05:39:43 -5.53 -3.74 -516.535277 2 1 -0.0000 iter: 15 05:40:45 -5.49 -3.72 -516.534073 2 1 -0.0001 iter: 16 05:41:47 -5.80 -3.77 -516.534534 2 1 -0.0001 iter: 17 05:42:48 -5.86 -3.96 -516.534290 2 1 -0.0001 iter: 18 05:43:50 -6.04 -4.02 -516.534387 2 1 -0.0001 Converged after 18 iterations. Dipole moment: (-59.649643, -50.013873, -0.245126) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000055) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 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, 0.000012) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 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, -0.000006) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000033) 55 Ru ( 0.000000, 0.000000, 0.000002) 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, 0.000007) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000003) 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, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000012) 67 Ru ( 0.000000, 0.000000, -0.000004) 68 Ru ( 0.000000, 0.000000, -0.000019) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000005) 71 Ni ( 0.000000, 0.000000, -0.000078) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.944015 Potential: -538.808576 External: +0.000000 XC: -381.835880 Entropy (-ST): -0.476557 Local: +23.404333 -------------------------- Free energy: -516.772665 Extrapolated: -516.534387 Dipole-layer corrected work functions: 5.692802, 6.436492 eV Spin contamination: 0.000104 electrons Fermi level: -6.06465 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12723 0.25919 -6.12723 0.25919 0 338 -6.08606 0.20182 -6.08606 0.20182 0 339 -6.00478 0.07732 -6.00479 0.07732 0 340 -6.00111 0.07305 -6.00111 0.07305 1 337 -6.09413 0.21442 -6.09413 0.21442 1 338 -6.06746 0.17136 -6.06746 0.17136 1 339 -6.05216 0.14597 -6.05217 0.14598 1 340 -6.03131 0.11308 -6.03131 0.11308 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00024 -0.01377 -0.30792 1 O 0.00018 -0.01841 0.56245 2 O -0.46493 -0.00664 -0.68628 3 O 0.46460 -0.00690 -0.68621 4 O -0.00096 -0.04876 -0.06801 5 O 0.00456 0.02664 0.32468 6 O 0.03323 0.00746 -0.04862 7 O -0.03311 0.00770 -0.04749 8 O 0.00157 -0.00065 0.05094 9 O 0.01167 -0.00230 0.00526 10 O 0.00994 -0.03841 -0.01793 11 O -0.01165 -0.03774 -0.01844 12 O -0.00315 0.05724 0.09366 13 O 0.03156 0.00759 -0.09605 14 O 0.00026 0.01306 -0.35392 15 O 0.00024 0.02429 0.52301 16 O -0.45063 -0.00431 -0.68125 17 O 0.45081 -0.00431 -0.68125 18 O 0.00005 -0.02888 -0.14146 19 O 0.00453 -0.14796 0.58886 20 O -0.03810 -0.00811 -0.01401 21 O 0.03753 -0.00852 -0.01442 22 O 0.00172 0.09268 0.06267 23 O -0.01576 0.04224 0.02173 24 O -0.01299 0.02513 -0.05557 25 O 0.01617 0.02581 -0.05564 26 O -0.00621 0.05486 0.13473 27 O 0.00938 -0.02911 -0.08861 28 O 0.00275 -0.03537 -0.07099 29 O 0.00018 -0.00555 -0.34761 30 O 0.00038 0.00683 0.54024 31 O -0.45809 0.00767 -0.67436 32 O 0.45771 0.00764 -0.67452 33 O 0.00090 0.10495 -0.02625 34 O 0.00385 0.07935 0.63033 35 O 0.01854 0.00015 -0.03741 36 O -0.01847 0.00080 -0.03671 37 O -0.00289 -0.01767 0.01315 38 O -0.00112 0.00104 -0.03187 39 O -0.00030 0.02751 0.04230 40 O -0.00015 0.02575 0.03798 41 O -0.02331 -0.08040 -0.09875 42 O -0.01925 0.01062 0.02974 43 O 0.01530 0.00288 0.05218 44 O 0.00047 -0.00635 1.38746 45 O -0.00041 0.00643 1.36822 46 O 0.00002 0.00479 1.37969 47 Ru 0.00014 0.00490 1.69288 48 Ru 0.00061 0.02545 -2.35775 49 Ru -0.00008 0.04054 0.00895 50 Ru -0.00210 0.04327 -0.31815 51 Ru -0.00126 -0.00702 0.08912 52 Ru -0.00130 -0.01928 -0.01983 53 Ru -0.00260 0.07522 -0.08622 54 Ru -0.00389 0.00170 -0.00747 55 Ru 0.00012 0.00490 1.72286 56 Ru -0.00026 0.00582 -2.33102 57 Ru -0.00088 -0.06697 0.18137 58 Ru -0.00051 0.03016 -0.39415 59 Ru 0.00031 0.00303 0.07967 60 Ru 0.00005 0.00860 0.00177 61 Ru -0.00170 -0.15514 0.11155 62 Ru -0.00005 -0.00435 1.71040 63 Ru 0.00004 -0.03792 -2.37132 64 Ru -0.00132 0.00819 0.10176 65 Ru -0.00130 -0.06736 -0.30688 66 Ru 0.00030 0.01351 0.01028 67 Ru 0.00000 0.00702 0.04662 68 Ru -0.00309 0.10005 -0.01989 69 O 0.01064 -0.03344 0.07807 70 Ni 0.00577 -0.03555 0.09087 71 Ni 0.00634 0.07390 0.06079 72 O -0.03590 0.00126 -0.09477 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197709 -0.006465 20.156575 ( 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 -0.006777 -0.000826 23.375799 ( 0.0000, 0.0000, 0.0000) 9 O 3.201130 0.006981 22.771806 ( 0.0000, 0.0000, 0.0000) 10 O 1.243518 1.540908 21.422158 ( 0.0000, 0.0000, 0.0000) 11 O 5.152195 1.541359 21.419449 ( 0.0000, 0.0000, 0.0000) 12 O 0.000865 0.007305 25.746189 ( 0.0000, 0.0000, 0.0000) 13 O 4.410126 1.604514 24.713486 ( 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 3.197484 3.099981 20.160885 ( 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 -0.005397 3.065196 23.361244 ( 0.0000, 0.0000, 0.0000) 23 O 3.199788 3.108113 22.643621 ( 0.0000, 0.0000, 0.0000) 24 O 1.248749 4.658989 21.415562 ( 0.0000, 0.0000, 0.0000) 25 O 5.147321 4.659343 21.414055 ( 0.0000, 0.0000, 0.0000) 26 O 0.005376 3.076614 25.862733 ( 0.0000, 0.0000, 0.0000) 27 O 4.400858 4.690376 24.804277 ( 0.0000, 0.0000, 0.0000) 28 O 1.992948 4.690934 24.798107 ( 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 3.197258 6.233269 20.164339 ( 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 -0.002568 6.232462 23.376070 ( 0.0000, 0.0000, 0.0000) 38 O 3.200120 6.228834 22.574935 ( 0.0000, 0.0000, 0.0000) 39 O 1.236571 7.781722 21.418781 ( 0.0000, 0.0000, 0.0000) 40 O 5.159605 7.780956 21.416316 ( 0.0000, 0.0000, 0.0000) 41 O 0.009142 6.313092 25.923792 ( 0.0000, 0.0000, 0.0000) 42 O 4.411741 7.735938 24.698635 ( 0.0000, 0.0000, 0.0000) 43 O 1.980989 7.738532 24.673349 ( 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 -0.000228 0.000349 21.438210 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198125 1.505648 21.445415 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194227 -0.046440 24.896990 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001450 1.618970 24.744473 ( 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 -0.000002 3.105282 21.442879 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198336 4.675699 21.388314 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196321 3.190121 24.498109 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000294 6.212937 21.452472 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198061 7.806195 21.453052 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001150 7.697424 24.750287 ( 0.0000, 0.0000, 0.0000) 69 O 3.178680 0.044362 26.590065 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197114 6.197324 24.535005 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000705 4.663607 24.657468 ( 0.0000, 0.0000, 1.1000) 72 O 1.980135 1.603247 24.697917 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:46:29 -2.85 +inf -517.394256 3 1 -0.0001 iter: 2 05:47:31 -2.27 -2.10 -530.976713 3 1 -0.0001 iter: 3 05:48:32 -2.50 -1.57 -516.686507 3 1 -0.0001 iter: 4 05:49:33 -3.17 -2.55 -516.560149 3 1 -0.0001 iter: 5 05:50:34 -3.59 -3.06 -516.545266 3 1 -0.0001 iter: 6 05:51:35 -4.45 -3.33 -516.547761 3 1 -0.0001 iter: 7 05:52:36 -4.56 -3.33 -516.543058 2 1 -0.0001 iter: 8 05:53:37 -5.02 -3.35 -516.541883 2 1 -0.0001 iter: 9 05:54:38 -5.14 -3.59 -516.541593 2 1 -0.0001 iter: 10 05:55:39 -5.63 -3.74 -516.542197 2 1 -0.0001 iter: 11 05:56:40 -6.48 -3.74 -516.541600 2 1 -0.0001 iter: 12 05:57:41 -6.29 -3.77 -516.542387 2 1 -0.0002 iter: 13 05:58:42 -6.11 -3.78 -516.542217 2 1 -0.0002 iter: 14 05:59:43 -6.03 -3.88 -516.542048 2 1 -0.0001 iter: 15 06:00:44 -5.88 -4.00 -516.541309 2 1 -0.0001 iter: 16 06:01:45 -6.53 -3.91 -516.542047 2 1 -0.0001 iter: 17 06:02:46 -6.59 -4.04 -516.541554 2 1 -0.0001 Converged after 17 iterations. Dipole moment: (-59.583834, -49.791061, -0.245604) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000059) 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, -0.000005) 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, -0.000005) 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, 0.000016) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000006) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000003) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 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, -0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000038) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000007) 60 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000014) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, -0.000026) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000005) 71 Ni ( 0.000000, 0.000000, -0.000081) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.352526 Potential: -538.337628 External: +0.000000 XC: -381.729022 Entropy (-ST): -0.477006 Local: +23.411072 -------------------------- Free energy: -516.780057 Extrapolated: -516.541554 Dipole-layer corrected work functions: 5.694523, 6.439663 eV Spin contamination: 0.000119 electrons Fermi level: -6.06709 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12911 0.25854 -6.12911 0.25854 0 338 -6.08975 0.20380 -6.08975 0.20379 0 339 -6.00789 0.07811 -6.00790 0.07812 0 340 -6.00302 0.07244 -6.00302 0.07244 1 337 -6.09624 0.21392 -6.09624 0.21392 1 338 -6.06932 0.17038 -6.06932 0.17039 1 339 -6.05517 0.14689 -6.05517 0.14690 1 340 -6.03371 0.11301 -6.03371 0.11301 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00025 -0.01247 -0.30707 1 O 0.00019 -0.01452 0.55651 2 O -0.46356 -0.00674 -0.69023 3 O 0.46321 -0.00700 -0.69016 4 O -0.00078 -0.04430 -0.05623 5 O 0.00465 0.02259 0.29951 6 O 0.03827 0.00564 -0.05754 7 O -0.03819 0.00587 -0.05645 8 O 0.00331 -0.04808 0.03262 9 O 0.01267 -0.02455 0.02961 10 O -0.00054 -0.02689 0.00497 11 O -0.00228 -0.02522 0.00633 12 O -0.00552 0.05213 0.11183 13 O 0.02924 0.02093 -0.08001 14 O 0.00025 0.01341 -0.35428 15 O 0.00023 0.02419 0.51227 16 O -0.44906 -0.00410 -0.68493 17 O 0.44926 -0.00409 -0.68494 18 O 0.00067 -0.03218 -0.10655 19 O 0.00452 -0.14868 0.58334 20 O -0.03556 -0.00630 -0.01776 21 O 0.03495 -0.00673 -0.01820 22 O 0.00313 0.12504 0.07601 23 O -0.00722 0.03361 -0.09993 24 O -0.00590 0.02951 -0.05816 25 O 0.00923 0.02889 -0.05698 26 O -0.00766 0.01744 0.15251 27 O -0.02692 -0.00542 -0.06238 28 O 0.03863 -0.00681 -0.04493 29 O 0.00016 -0.00531 -0.35042 30 O 0.00035 0.00502 0.53711 31 O -0.45723 0.00762 -0.67850 32 O 0.45684 0.00759 -0.67866 33 O 0.00128 0.12190 -0.01381 34 O 0.00394 0.09023 0.63386 35 O 0.02337 0.00003 -0.04662 36 O -0.02325 0.00066 -0.04602 37 O -0.00174 -0.06085 0.04007 38 O -0.00049 0.02124 -0.09767 39 O -0.00263 0.02634 0.06177 40 O 0.00097 0.02451 0.05585 41 O -0.02698 -0.17392 -0.16600 42 O -0.03155 0.00167 0.04441 43 O 0.02665 -0.01338 0.07206 44 O 0.00042 -0.00687 1.39382 45 O -0.00039 0.00578 1.37305 46 O 0.00003 0.00627 1.38491 47 Ru 0.00016 0.00536 1.68731 48 Ru 0.00058 0.02807 -2.36356 49 Ru -0.00013 0.02539 -0.00449 50 Ru -0.00206 0.04069 -0.31936 51 Ru -0.00166 -0.00783 0.07271 52 Ru 0.00086 0.05707 0.00923 53 Ru 0.00405 0.03257 -0.07846 54 Ru -0.00458 0.01098 -0.03652 55 Ru 0.00012 0.00441 1.71731 56 Ru -0.00033 0.00580 -2.33460 57 Ru -0.00077 -0.07373 0.15591 58 Ru -0.00043 0.02062 -0.39274 59 Ru -0.00172 0.01419 0.04194 60 Ru 0.00079 -0.03365 0.02425 61 Ru 0.00258 -0.08065 0.07613 62 Ru -0.00004 -0.00444 1.70466 63 Ru 0.00009 -0.04156 -2.37785 64 Ru -0.00117 0.02868 0.09688 65 Ru -0.00145 -0.05661 -0.30531 66 Ru -0.00055 -0.00942 0.00294 67 Ru 0.00131 -0.01188 -0.00167 68 Ru -0.00242 0.05970 -0.04243 69 O 0.01804 -0.03206 0.03693 70 Ni 0.00342 -0.03416 0.08472 71 Ni 0.00405 0.06614 0.06576 72 O -0.02907 0.01278 -0.07551 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O 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 3.197565 -0.021183 20.142477 ( 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 -0.007521 0.001695 23.384385 ( 0.0000, 0.0000, 0.0000) 9 O 3.202790 0.007561 22.779575 ( 0.0000, 0.0000, 0.0000) 10 O 1.244946 1.535272 21.422518 ( 0.0000, 0.0000, 0.0000) 11 O 5.150399 1.535965 21.419746 ( 0.0000, 0.0000, 0.0000) 12 O 0.000455 0.014496 25.761323 ( 0.0000, 0.0000, 0.0000) 13 O 4.413947 1.605110 24.691434 ( 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 3.197462 3.092840 20.135292 ( 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 -0.005774 3.080250 23.380212 ( 0.0000, 0.0000, 0.0000) 23 O 3.197674 3.115487 22.604364 ( 0.0000, 0.0000, 0.0000) 24 O 1.246170 4.664686 21.405554 ( 0.0000, 0.0000, 0.0000) 25 O 5.150464 4.665206 21.404087 ( 0.0000, 0.0000, 0.0000) 26 O 0.004669 3.091597 25.882093 ( 0.0000, 0.0000, 0.0000) 27 O 4.397982 4.677716 24.795055 ( 0.0000, 0.0000, 0.0000) 28 O 1.999167 4.678344 24.790937 ( 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 3.197359 6.259290 20.158468 ( 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 -0.003070 6.229585 23.378127 ( 0.0000, 0.0000, 0.0000) 38 O 3.200239 6.230131 22.574082 ( 0.0000, 0.0000, 0.0000) 39 O 1.236354 7.786208 21.426016 ( 0.0000, 0.0000, 0.0000) 40 O 5.159881 7.785052 21.422755 ( 0.0000, 0.0000, 0.0000) 41 O 0.005734 6.299081 25.907018 ( 0.0000, 0.0000, 0.0000) 42 O 4.408851 7.736234 24.702106 ( 0.0000, 0.0000, 0.0000) 43 O 1.982736 7.736840 24.680944 ( 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 -0.000457 0.000861 21.460308 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197802 1.494271 21.424766 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193143 -0.040139 24.895977 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002217 1.633860 24.762843 ( 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 0.000131 3.103077 21.458031 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198359 4.680007 21.371215 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196000 3.172884 24.507737 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000488 6.217652 21.451880 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198028 7.812612 21.463191 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001850 7.712288 24.749181 ( 0.0000, 0.0000, 0.0000) 69 O 3.180747 0.031355 26.600090 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198159 6.192179 24.556235 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000581 4.682965 24.660564 ( 0.0000, 0.0000, 1.1000) 72 O 1.974719 1.603516 24.677389 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:05:27 -1.43 +inf -518.474913 3 1 -0.0001 iter: 2 06:06:29 -1.73 -1.92 -544.629316 3 1 -0.0001 iter: 3 06:07:31 -2.05 -1.42 -516.617707 3 1 -0.0001 iter: 4 06:08:33 -2.92 -2.59 -516.558459 3 1 -0.0001 iter: 5 06:09:35 -3.36 -2.78 -516.534713 3 1 -0.0001 iter: 6 06:10:37 -3.95 -2.92 -516.530749 3 1 -0.0001 iter: 7 06:11:39 -3.84 -2.95 -516.553968 3 1 -0.0001 iter: 8 06:12:42 -4.31 -2.69 -516.519191 3 1 -0.0001 iter: 9 06:13:43 -4.46 -3.05 -516.517128 3 1 -0.0001 iter: 10 06:14:46 -4.81 -3.10 -516.516709 2 1 -0.0001 iter: 11 06:15:48 -4.84 -3.12 -516.536022 2 1 -0.0001 iter: 12 06:16:50 -4.67 -2.79 -516.516052 3 1 -0.0000 iter: 13 06:17:53 -4.70 -3.17 -516.513048 2 1 -0.0000 iter: 14 06:18:54 -4.63 -3.33 -516.512063 2 1 -0.0000 iter: 15 06:19:57 -4.68 -3.46 -516.511932 2 1 -0.0000 iter: 16 06:20:59 -5.32 -3.29 -516.513229 2 1 -0.0001 iter: 17 06:22:00 -5.27 -3.39 -516.510885 2 1 -0.0001 iter: 18 06:23:03 -5.04 -3.54 -516.510858 2 1 -0.0001 iter: 19 06:24:05 -5.45 -3.55 -516.510818 2 1 -0.0001 iter: 20 06:25:08 -5.36 -3.58 -516.519951 2 1 -0.0001 iter: 21 06:26:11 -5.32 -3.16 -516.510716 2 1 -0.0001 iter: 22 06:27:13 -5.89 -3.68 -516.510757 2 1 -0.0001 iter: 23 06:28:14 -6.01 -3.81 -516.510691 2 1 -0.0001 iter: 24 06:29:17 -5.97 -3.87 -516.511307 2 1 -0.0001 iter: 25 06:30:20 -6.57 -3.84 -516.510698 2 1 -0.0001 iter: 26 06:31:22 -6.28 -4.01 -516.510877 2 1 -0.0001 Converged after 26 iterations. Dipole moment: (-59.223051, -48.846755, -0.251960) |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, 0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000009) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000008) 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, 0.000016) 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, -0.000009) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 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, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000008) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000027) 55 Ru ( 0.000000, 0.000000, 0.000008) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000013) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000018) 62 Ru ( 0.000000, 0.000000, 0.000005) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000021) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 Ru ( 0.000000, 0.000000, -0.000020) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000016) 71 Ni ( 0.000000, 0.000000, -0.000128) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.226271 Potential: -534.871258 External: +0.000000 XC: -381.062544 Entropy (-ST): -0.481211 Local: +23.437259 -------------------------- Free energy: -516.751483 Extrapolated: -516.510877 Dipole-layer corrected work functions: 5.695361, 6.459786 eV Spin contamination: 0.000177 electrons Fermi level: -6.07757 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13709 0.25561 -6.13709 0.25560 0 338 -6.10521 0.21160 -6.10521 0.21159 0 339 -6.02129 0.08165 -6.02129 0.08165 0 340 -6.01325 0.07215 -6.01325 0.07215 1 337 -6.10328 0.20860 -6.10328 0.20859 1 338 -6.07977 0.17032 -6.07977 0.17032 1 339 -6.06731 0.14961 -6.06731 0.14962 1 340 -6.04173 0.10935 -6.04172 0.10935 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00035 -0.00415 -0.30646 1 O 0.00029 0.00188 0.53873 2 O -0.45898 -0.00739 -0.69526 3 O 0.45849 -0.00762 -0.69515 4 O 0.00075 0.05001 0.11292 5 O 0.00484 0.01190 0.43369 6 O 0.05347 -0.00859 -0.07109 7 O -0.05349 -0.00840 -0.06998 8 O 0.04364 -0.01856 0.10379 9 O -0.02232 -0.01773 -0.03740 10 O -0.04228 0.07302 0.05456 11 O 0.03794 0.07282 0.05935 12 O -0.00467 0.08798 -0.04690 13 O 0.01999 -0.06766 0.14631 14 O 0.00017 0.01008 -0.34753 15 O 0.00024 0.02417 0.48036 16 O -0.44380 -0.00289 -0.68879 17 O 0.44409 -0.00288 -0.68879 18 O -0.00227 0.03753 0.34348 19 O 0.00500 -0.15933 0.67624 20 O -0.03609 0.01297 -0.01017 21 O 0.03528 0.01246 -0.01078 22 O 0.03178 -0.00195 -0.09672 23 O 0.00716 -0.11339 0.76654 24 O 0.01573 -0.02002 0.01500 25 O -0.01658 -0.02494 0.00670 26 O -0.01475 -0.03112 0.03685 27 O 0.00457 0.07604 0.08199 28 O -0.04148 0.07908 0.06421 29 O 0.00004 -0.00385 -0.34296 30 O 0.00026 0.00398 0.53059 31 O -0.45472 0.00722 -0.68204 32 O 0.45419 0.00717 -0.68226 33 O -0.00200 -0.19532 0.12058 34 O 0.00485 0.14531 0.61382 35 O 0.05306 -0.00479 -0.08979 36 O -0.05292 -0.00446 -0.08901 37 O 0.00387 0.12506 -0.02368 38 O -0.00193 -0.03356 -0.02442 39 O -0.01349 -0.01198 0.09689 40 O 0.00277 -0.00632 0.09634 41 O 0.01210 0.03157 -0.11242 42 O 0.00805 0.03393 0.04163 43 O -0.00322 0.01048 0.05581 44 O 0.00008 -0.01165 1.40932 45 O -0.00020 0.00437 1.37673 46 O 0.00025 0.01383 1.38279 47 Ru 0.00021 0.00843 1.68575 48 Ru 0.00066 0.04042 -2.37506 49 Ru -0.00047 -0.05023 -0.12582 50 Ru -0.00210 0.03741 -0.25923 51 Ru -0.00247 0.01185 -0.23982 52 Ru 0.00649 0.18671 0.10681 53 Ru 0.01169 -0.20493 0.27784 54 Ru -0.00660 0.04298 -0.02902 55 Ru 0.00008 0.00170 1.71541 56 Ru -0.00073 0.00114 -2.33997 57 Ru -0.00028 -0.09743 -0.06129 58 Ru 0.00005 -0.01792 -0.35736 59 Ru -0.00547 0.11013 -0.13362 60 Ru 0.00299 0.04629 0.05855 61 Ru 0.02091 0.24454 -0.99399 62 Ru -0.00002 -0.00509 1.70088 63 Ru 0.00036 -0.05795 -2.38904 64 Ru -0.00069 0.10988 0.06452 65 Ru -0.00195 -0.02806 -0.25555 66 Ru -0.00194 -0.09678 0.01569 67 Ru 0.00767 -0.05759 -0.15351 68 Ru -0.00162 -0.14477 0.00998 69 O 0.03633 0.08175 -0.36492 70 Ni -0.00178 -0.04817 -0.12652 71 Ni -0.00188 -0.09708 0.07006 72 O 0.03505 -0.06239 0.19860 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197657 -0.011537 20.151835 ( 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 -0.006794 -0.000607 23.379354 ( 0.0000, 0.0000, 0.0000) 9 O 3.201709 0.006777 22.774480 ( 0.0000, 0.0000, 0.0000) 10 O 1.243794 1.539123 21.422569 ( 0.0000, 0.0000, 0.0000) 11 O 5.151749 1.539671 21.419877 ( 0.0000, 0.0000, 0.0000) 12 O 0.000652 0.010563 25.752139 ( 0.0000, 0.0000, 0.0000) 13 O 4.411718 1.604634 24.706038 ( 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 3.197475 3.097460 20.152977 ( 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 -0.005345 3.071361 23.367825 ( 0.0000, 0.0000, 0.0000) 23 O 3.199070 3.110395 22.632165 ( 0.0000, 0.0000, 0.0000) 24 O 1.247918 4.661059 21.411759 ( 0.0000, 0.0000, 0.0000) 25 O 5.148368 4.661439 21.410242 ( 0.0000, 0.0000, 0.0000) 26 O 0.004997 3.081484 25.870863 ( 0.0000, 0.0000, 0.0000) 27 O 4.399620 4.686493 24.800906 ( 0.0000, 0.0000, 0.0000) 28 O 1.995250 4.687086 24.795493 ( 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 3.197296 6.242255 20.162748 ( 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 -0.002732 6.231392 23.377091 ( 0.0000, 0.0000, 0.0000) 38 O 3.200145 6.229348 22.573475 ( 0.0000, 0.0000, 0.0000) 39 O 1.236409 7.783405 21.422213 ( 0.0000, 0.0000, 0.0000) 40 O 5.159720 7.782518 21.419425 ( 0.0000, 0.0000, 0.0000) 41 O 0.007805 6.306766 25.916051 ( 0.0000, 0.0000, 0.0000) 42 O 4.410471 7.736202 24.700413 ( 0.0000, 0.0000, 0.0000) 43 O 1.981847 7.737871 24.676829 ( 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 -0.000332 0.000481 21.445182 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198058 1.503464 21.439381 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193975 -0.044904 24.896924 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001779 1.624104 24.749796 ( 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 -0.000002 3.105210 21.447688 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198365 4.676854 21.383377 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196333 3.184741 24.498358 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000343 6.213919 21.452397 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198098 7.807889 21.455683 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001410 7.702274 24.749469 ( 0.0000, 0.0000, 0.0000) 69 O 3.179705 0.040136 26.592185 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197479 6.195075 24.542264 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000255 4.670211 24.659457 ( 0.0000, 0.0000, 1.1000) 72 O 1.978264 1.603197 24.691226 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:34:01 -1.77 +inf -516.990952 3 1 -0.0000 iter: 2 06:35:02 -2.29 -2.30 -522.006422 4 1 -0.0000 iter: 3 06:36:02 -2.73 -1.69 -516.727089 3 1 +0.0000 iter: 4 06:37:04 -3.63 -2.48 -516.597479 2 1 +0.0000 iter: 5 06:38:05 -4.12 -2.78 -516.574344 3 1 +0.0000 iter: 6 06:39:06 -4.24 -2.91 -516.557086 3 1 +0.0000 iter: 7 06:40:07 -4.44 -3.14 -516.566962 2 1 +0.0000 iter: 8 06:41:08 -4.66 -2.96 -516.552895 3 1 +0.0000 iter: 9 06:42:09 -4.84 -3.08 -516.550359 2 1 +0.0000 iter: 10 06:43:11 -4.81 -3.24 -516.549410 2 1 -0.0001 iter: 11 06:44:12 -5.06 -3.26 -516.549514 2 1 -0.0001 iter: 12 06:45:13 -5.57 -3.37 -516.549114 2 1 -0.0000 iter: 13 06:46:14 -5.39 -3.29 -516.549761 2 1 -0.0001 iter: 14 06:47:15 -5.17 -3.43 -516.549293 2 1 -0.0001 iter: 15 06:48:16 -5.07 -3.52 -516.550736 2 1 -0.0001 iter: 16 06:49:17 -5.29 -3.45 -516.548419 2 1 -0.0001 iter: 17 06:50:18 -5.39 -3.55 -516.549034 2 1 -0.0001 iter: 18 06:51:19 -5.34 -3.70 -516.548859 2 1 -0.0001 iter: 19 06:52:21 -5.57 -3.76 -516.549271 2 1 -0.0001 iter: 20 06:53:22 -6.04 -3.68 -516.548159 2 1 -0.0002 iter: 21 06:54:23 -6.20 -3.68 -516.548694 2 1 -0.0001 iter: 22 06:55:24 -6.12 -3.81 -516.548620 2 1 -0.0001 iter: 23 06:56:26 -6.34 -3.85 -516.548720 2 1 -0.0001 iter: 24 06:57:27 -6.59 -3.84 -516.548097 2 1 -0.0001 iter: 25 06:58:28 -6.72 -3.76 -516.548538 2 1 -0.0001 iter: 26 06:59:29 -6.60 -3.90 -516.548407 2 1 -0.0001 iter: 27 07:00:30 -6.42 -3.96 -516.548376 2 1 -0.0001 iter: 28 07:01:31 -6.27 -4.00 -516.547911 2 1 -0.0000 Converged after 28 iterations. Dipole moment: (-59.457485, -49.435666, -0.245003) |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, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000009) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 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, -0.000009) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000015) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 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, -0.000009) 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, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, 0.000002) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, -0.000010) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000024) 55 Ru ( 0.000000, 0.000000, 0.000009) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000019) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000036) 62 Ru ( 0.000000, 0.000000, 0.000007) 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, 0.000023) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 Ru ( 0.000000, 0.000000, -0.000010) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000026) 71 Ni ( 0.000000, 0.000000, -0.000141) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.009342 Potential: -537.212887 External: +0.000000 XC: -381.525279 Entropy (-ST): -0.479600 Local: +23.420714 -------------------------- Free energy: -516.787711 Extrapolated: -516.547911 Dipole-layer corrected work functions: 5.698446, 6.441765 eV Spin contamination: 0.000230 electrons Fermi level: -6.07011 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12959 0.25556 -6.12959 0.25556 0 338 -6.09442 0.20642 -6.09442 0.20641 0 339 -6.01221 0.07968 -6.01220 0.07967 0 340 -6.00501 0.07129 -6.00502 0.07129 1 337 -6.09943 0.21419 -6.09942 0.21418 1 338 -6.07058 0.16746 -6.07058 0.16746 1 339 -6.05957 0.14917 -6.05957 0.14917 1 340 -6.03647 0.11263 -6.03647 0.11263 Gap: 0.010 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00029 -0.01254 -0.30795 1 O 0.00025 -0.00891 0.54960 2 O -0.46404 -0.00685 -0.69464 3 O 0.46369 -0.00708 -0.69455 4 O -0.00024 -0.01082 -0.02817 5 O 0.00439 0.01932 0.28739 6 O 0.04528 0.00246 -0.06760 7 O -0.04522 0.00257 -0.06668 8 O 0.01404 -0.09443 0.01941 9 O 0.00817 -0.03910 0.02779 10 O -0.00564 -0.01023 0.02506 11 O 0.00396 -0.00962 0.02783 12 O -0.00453 0.02421 0.08075 13 O 0.01163 0.02970 -0.06656 14 O 0.00019 0.01600 -0.35519 15 O 0.00022 0.02325 0.49655 16 O -0.44952 -0.00377 -0.68925 17 O 0.44974 -0.00376 -0.68926 18 O 0.00086 -0.02805 -0.07609 19 O 0.00426 -0.15131 0.57544 20 O -0.03428 -0.00228 -0.01800 21 O 0.03365 -0.00264 -0.01859 22 O 0.00194 0.09586 0.03532 23 O -0.00362 0.03798 -0.10911 24 O 0.00397 0.02794 -0.03748 25 O -0.00051 0.02730 -0.03837 26 O -0.00692 -0.04677 0.15212 27 O -0.02148 0.03260 -0.03425 28 O 0.02701 0.03176 -0.02727 29 O 0.00013 -0.00544 -0.35383 30 O 0.00028 0.00387 0.53377 31 O -0.45859 0.00750 -0.68291 32 O 0.45815 0.00747 -0.68309 33 O 0.00155 0.09911 -0.01159 34 O 0.00418 0.10931 0.63125 35 O 0.03094 -0.00114 -0.06372 36 O -0.03083 -0.00059 -0.06313 37 O 0.00008 -0.07510 0.02556 38 O 0.00130 0.01611 -0.13590 39 O -0.00955 0.01683 0.07716 40 O 0.00665 0.01572 0.07066 41 O -0.01570 -0.21378 -0.19978 42 O -0.01635 -0.00239 0.07072 43 O 0.01425 -0.01715 0.09973 44 O 0.00037 -0.00803 1.38363 45 O -0.00033 0.00414 1.36038 46 O 0.00006 0.00976 1.37171 47 Ru 0.00017 0.00620 1.68926 48 Ru 0.00051 0.03423 -2.39253 49 Ru -0.00034 -0.00110 -0.01985 50 Ru -0.00198 0.03781 -0.30569 51 Ru -0.00096 -0.01143 0.01124 52 Ru 0.00123 0.08712 0.03988 53 Ru 0.00976 -0.05384 -0.10794 54 Ru -0.00149 0.03241 -0.06164 55 Ru 0.00009 0.00346 1.71849 56 Ru -0.00045 0.00512 -2.35832 57 Ru -0.00055 -0.08357 0.13734 58 Ru -0.00032 0.00339 -0.38334 59 Ru -0.00120 0.03982 -0.02859 60 Ru -0.00081 -0.03572 0.06862 61 Ru 0.00508 0.04090 -0.12990 62 Ru -0.00003 -0.00443 1.70684 63 Ru 0.00020 -0.04906 -2.40528 64 Ru -0.00093 0.06213 0.09651 65 Ru -0.00161 -0.04004 -0.29454 66 Ru -0.00169 -0.03267 -0.00687 67 Ru 0.00258 -0.02939 -0.07307 68 Ru -0.00217 0.01209 -0.06487 69 O 0.02848 -0.02407 0.03279 70 Ni 0.00158 -0.02191 0.02815 71 Ni -0.00050 0.04794 0.04758 72 O 0.00454 0.01849 -0.05192 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197636 -0.013469 20.149915 ( 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 -0.006638 -0.001174 23.380899 ( 0.0000, 0.0000, 0.0000) 9 O 3.201960 0.006436 22.775536 ( 0.0000, 0.0000, 0.0000) 10 O 1.243894 1.538403 21.422879 ( 0.0000, 0.0000, 0.0000) 11 O 5.151581 1.538981 21.420213 ( 0.0000, 0.0000, 0.0000) 12 O 0.000553 0.011928 25.754770 ( 0.0000, 0.0000, 0.0000) 13 O 4.412390 1.604767 24.702563 ( 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 3.197474 3.096334 20.149473 ( 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 -0.005311 3.074038 23.370342 ( 0.0000, 0.0000, 0.0000) 23 O 3.198743 3.111595 22.627708 ( 0.0000, 0.0000, 0.0000) 24 O 1.247624 4.662022 21.410143 ( 0.0000, 0.0000, 0.0000) 25 O 5.148769 4.662412 21.408594 ( 0.0000, 0.0000, 0.0000) 26 O 0.004804 3.082788 25.874973 ( 0.0000, 0.0000, 0.0000) 27 O 4.399212 4.685233 24.799276 ( 0.0000, 0.0000, 0.0000) 28 O 1.996074 4.685810 24.794136 ( 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 3.197320 6.246201 20.162038 ( 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 -0.002793 6.230691 23.377455 ( 0.0000, 0.0000, 0.0000) 38 O 3.200167 6.229506 22.572127 ( 0.0000, 0.0000, 0.0000) 39 O 1.236246 7.784129 21.424102 ( 0.0000, 0.0000, 0.0000) 40 O 5.159840 7.783194 21.421152 ( 0.0000, 0.0000, 0.0000) 41 O 0.007256 6.303223 25.911758 ( 0.0000, 0.0000, 0.0000) 42 O 4.409994 7.736379 24.701661 ( 0.0000, 0.0000, 0.0000) 43 O 1.982171 7.737618 24.678925 ( 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 -0.000374 0.000446 21.447679 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198033 1.503138 21.437356 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193943 -0.044947 24.896157 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001901 1.626480 24.751423 ( 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 0.000001 3.105547 21.449153 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198359 4.677174 21.382125 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196367 3.183295 24.496884 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000348 6.214052 21.452318 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198133 7.808346 21.456023 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001529 7.704160 24.748740 ( 0.0000, 0.0000, 0.0000) 69 O 3.180329 0.038398 26.593161 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197636 6.194087 24.544953 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000095 4.672998 24.660511 ( 0.0000, 0.0000, 1.1000) 72 O 1.977674 1.603188 24.688200 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:04:10 -2.46 +inf -527.050485 3 1 -0.0001 iter: 2 07:05:11 -1.41 -1.63 -610.467404 36 1 +0.0000 iter: 3 07:06:12 -1.74 -1.23 -516.927534 36 1 -0.0001 iter: 4 07:07:13 -2.35 -2.33 -516.607924 3 1 -0.0000 iter: 5 07:08:13 -3.06 -2.79 -516.569697 3 1 -0.0000 iter: 6 07:09:15 -3.71 -3.08 -516.556429 3 1 -0.0000 iter: 7 07:10:16 -4.03 -3.24 -516.560581 3 1 +0.0000 iter: 8 07:11:17 -4.67 -3.20 -516.552311 2 1 +0.0000 iter: 9 07:12:18 -4.79 -3.32 -516.550490 2 1 +0.0000 iter: 10 07:13:18 -5.11 -3.52 -516.549918 2 1 +0.0000 iter: 11 07:14:20 -5.45 -3.59 -516.550738 2 1 +0.0000 iter: 12 07:15:21 -6.13 -3.58 -516.549277 2 1 +0.0000 iter: 13 07:16:22 -6.02 -3.61 -516.550065 2 1 +0.0001 iter: 14 07:17:23 -6.05 -3.68 -516.549896 2 1 -0.0000 iter: 15 07:18:23 -6.04 -3.73 -516.549766 2 1 -0.0000 iter: 16 07:19:24 -5.76 -3.82 -516.549212 3 1 -0.0001 iter: 17 07:20:26 -6.14 -3.47 -516.549293 2 1 -0.0000 iter: 18 07:21:27 -6.64 -3.96 -516.549037 2 1 -0.0000 iter: 19 07:22:27 -6.46 -4.05 -516.548731 2 1 -0.0001 Converged after 19 iterations. Dipole moment: (-59.410721, -49.167930, -0.249656) |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, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000007) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 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, 0.000001) 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, -0.000000) 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, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000010) 55 Ru ( 0.000000, 0.000000, 0.000005) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000012) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000014) 62 Ru ( 0.000000, 0.000000, 0.000004) 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, 0.000015) 67 Ru ( 0.000000, 0.000000, -0.000006) 68 Ru ( 0.000000, 0.000000, -0.000004) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, 0.000018) 71 Ni ( 0.000000, 0.000000, -0.000100) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.208721 Potential: -537.464394 External: +0.000000 XC: -381.469931 Entropy (-ST): -0.479150 Local: +23.416449 -------------------------- Free energy: -516.788306 Extrapolated: -516.548731 Dipole-layer corrected work functions: 5.694648, 6.452083 eV Spin contamination: 0.000124 electrons Fermi level: -6.07337 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13382 0.25672 -6.13382 0.25672 0 338 -6.09716 0.20560 -6.09716 0.20559 0 339 -6.01501 0.07913 -6.01501 0.07913 0 340 -6.00867 0.07173 -6.00867 0.07174 1 337 -6.10221 0.21345 -6.10221 0.21345 1 338 -6.07505 0.16947 -6.07505 0.16947 1 339 -6.06237 0.14841 -6.06237 0.14842 1 340 -6.03921 0.11186 -6.03921 0.11186 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00029 -0.00991 -0.30399 1 O 0.00027 -0.00884 0.54694 2 O -0.46766 -0.00682 -0.68701 3 O 0.46731 -0.00705 -0.68692 4 O 0.00022 0.01356 0.03173 5 O 0.00428 0.01579 0.35639 6 O 0.04149 -0.00096 -0.06569 7 O -0.04145 -0.00082 -0.06475 8 O 0.02330 -0.03740 0.06525 9 O -0.00018 -0.01112 -0.00017 10 O -0.01561 0.02260 0.03052 11 O 0.01332 0.02312 0.03462 12 O -0.00333 0.04574 0.00106 13 O 0.02512 -0.00187 -0.00674 14 O 0.00017 0.01399 -0.34908 15 O 0.00025 0.02345 0.50090 16 O -0.45283 -0.00364 -0.68108 17 O 0.45306 -0.00363 -0.68108 18 O 0.00025 -0.00169 0.10212 19 O 0.00441 -0.15212 0.62006 20 O -0.04128 0.00252 -0.01257 21 O 0.04060 0.00214 -0.01309 22 O 0.00813 0.06232 0.00981 23 O 0.00040 -0.03126 0.19775 24 O 0.00478 0.00355 -0.01010 25 O -0.00494 0.00140 -0.01423 26 O -0.00997 -0.04037 0.06099 27 O -0.00644 0.03292 -0.00924 28 O -0.00241 0.03798 -0.01190 29 O 0.00009 -0.00517 -0.34543 30 O 0.00030 0.00517 0.53341 31 O -0.46245 0.00732 -0.67455 32 O 0.46200 0.00727 -0.67473 33 O 0.00089 -0.00188 0.04101 34 O 0.00436 0.11988 0.62581 35 O 0.03292 -0.00168 -0.06809 36 O -0.03284 -0.00122 -0.06739 37 O 0.00062 0.01533 0.00056 38 O 0.00101 -0.01045 -0.03094 39 O -0.00728 0.00560 0.06994 40 O 0.00103 0.00728 0.06542 41 O 0.00299 -0.09841 -0.14745 42 O -0.00858 0.00730 0.04169 43 O 0.01222 -0.01332 0.06519 44 O 0.00027 -0.00925 1.39833 45 O -0.00026 0.00439 1.37133 46 O 0.00014 0.01058 1.38232 47 Ru 0.00017 0.00658 1.69070 48 Ru 0.00051 0.03604 -2.37126 49 Ru -0.00046 -0.00571 -0.05276 50 Ru -0.00186 0.03837 -0.28961 51 Ru 0.00007 0.00379 -0.02877 52 Ru 0.00101 0.03412 0.03254 53 Ru 0.00382 -0.04733 0.04428 54 Ru 0.00125 0.04751 0.02560 55 Ru 0.00009 0.00297 1.72011 56 Ru -0.00051 0.00282 -2.33804 57 Ru -0.00050 -0.08420 0.07048 58 Ru -0.00020 0.00159 -0.37583 59 Ru -0.00122 0.02338 -0.02245 60 Ru 0.00086 0.02426 -0.01525 61 Ru 0.00669 0.02480 -0.23437 62 Ru -0.00003 -0.00433 1.70738 63 Ru 0.00022 -0.04990 -2.38405 64 Ru -0.00093 0.06544 0.08670 65 Ru -0.00153 -0.04204 -0.28008 66 Ru -0.00004 -0.00957 0.01857 67 Ru 0.00141 0.00067 -0.03204 68 Ru 0.00004 0.00301 -0.02200 69 O 0.02993 0.02949 -0.10756 70 Ni -0.00006 -0.00688 -0.00013 71 Ni 0.00072 -0.00232 0.04679 72 O 0.00781 -0.00833 0.01609 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197630 -0.013966 20.149530 ( 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 -0.006136 -0.002059 23.382700 ( 0.0000, 0.0000, 0.0000) 9 O 3.202075 0.006044 22.775728 ( 0.0000, 0.0000, 0.0000) 10 O 1.243732 1.538410 21.423388 ( 0.0000, 0.0000, 0.0000) 11 O 5.151682 1.539002 21.420799 ( 0.0000, 0.0000, 0.0000) 12 O 0.000462 0.013300 25.755956 ( 0.0000, 0.0000, 0.0000) 13 O 4.413071 1.604792 24.700838 ( 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 3.197478 3.095822 20.149477 ( 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 -0.005155 3.076047 23.371349 ( 0.0000, 0.0000, 0.0000) 23 O 3.198567 3.111758 22.628974 ( 0.0000, 0.0000, 0.0000) 24 O 1.247572 4.662467 21.409296 ( 0.0000, 0.0000, 0.0000) 25 O 5.148869 4.662831 21.407653 ( 0.0000, 0.0000, 0.0000) 26 O 0.004549 3.082501 25.878013 ( 0.0000, 0.0000, 0.0000) 27 O 4.399181 4.685331 24.798065 ( 0.0000, 0.0000, 0.0000) 28 O 1.996138 4.685948 24.792981 ( 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 3.197347 6.247834 20.162244 ( 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 -0.002811 6.230701 23.377510 ( 0.0000, 0.0000, 0.0000) 38 O 3.200189 6.229297 22.571018 ( 0.0000, 0.0000, 0.0000) 39 O 1.236039 7.784549 21.426097 ( 0.0000, 0.0000, 0.0000) 40 O 5.159923 7.783623 21.423004 ( 0.0000, 0.0000, 0.0000) 41 O 0.007087 6.300155 25.907460 ( 0.0000, 0.0000, 0.0000) 42 O 4.409677 7.736648 24.702979 ( 0.0000, 0.0000, 0.0000) 43 O 1.982488 7.737379 24.681015 ( 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 -0.000389 0.000429 21.448234 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198031 1.503594 21.437547 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194000 -0.045527 24.895800 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001926 1.627972 24.751916 ( 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 -0.000008 3.106205 21.449477 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198361 4.677712 21.381949 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196474 3.182703 24.492963 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000347 6.213904 21.452694 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198170 7.808452 21.455681 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001581 7.705255 24.747937 ( 0.0000, 0.0000, 0.0000) 69 O 3.181108 0.038235 26.592246 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197709 6.193493 24.545972 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000019 4.674146 24.661854 ( 0.0000, 0.0000, 1.1000) 72 O 1.977611 1.603021 24.687016 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:25:06 -3.24 +inf -517.728588 3 1 +0.0000 iter: 2 07:26:07 -2.31 -2.09 -534.966628 3 1 -0.0000 iter: 3 07:27:08 -2.48 -1.48 -516.592621 3 1 +0.0000 iter: 4 07:28:09 -3.46 -2.90 -516.564280 2 1 -0.0000 iter: 5 07:29:10 -4.03 -3.25 -516.556820 3 1 -0.0000 iter: 6 07:30:11 -4.58 -3.45 -516.553046 3 1 -0.0000 iter: 7 07:31:13 -5.04 -3.38 -516.552972 2 1 -0.0000 iter: 8 07:32:13 -5.42 -3.61 -516.552018 2 1 -0.0000 iter: 9 07:33:15 -5.45 -3.56 -516.551470 2 1 +0.0000 iter: 10 07:34:15 -5.59 -3.73 -516.551290 2 1 +0.0000 iter: 11 07:35:17 -5.64 -3.80 -516.553363 2 1 -0.0000 iter: 12 07:36:17 -6.28 -3.60 -516.551589 2 1 -0.0000 iter: 13 07:37:18 -6.59 -4.06 -516.551730 2 1 -0.0000 Converged after 13 iterations. Dipole moment: (-59.415331, -49.074181, -0.250670) |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, -0.000006) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 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, -0.000006) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000007) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000005) 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, 0.000006) 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, 0.000003) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000008) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000007) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000015) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000024) 62 Ru ( 0.000000, 0.000000, 0.000004) 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, 0.000016) 67 Ru ( 0.000000, 0.000000, -0.000006) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000019) 71 Ni ( 0.000000, 0.000000, -0.000088) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.992775 Potential: -537.230320 External: +0.000000 XC: -381.495587 Entropy (-ST): -0.478654 Local: +23.420728 -------------------------- Free energy: -516.791057 Extrapolated: -516.551730 Dipole-layer corrected work functions: 5.695733, 6.456245 eV Spin contamination: 0.000143 electrons Fermi level: -6.07599 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13730 0.25772 -6.13730 0.25772 0 338 -6.09870 0.20388 -6.09870 0.20387 0 339 -6.01735 0.07878 -6.01735 0.07878 0 340 -6.01150 0.07196 -6.01150 0.07196 1 337 -6.10486 0.21349 -6.10485 0.21348 1 338 -6.07880 0.17135 -6.07880 0.17135 1 339 -6.06466 0.14786 -6.06466 0.14787 1 340 -6.04151 0.11137 -6.04150 0.11137 Gap: 0.014 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 -0.00855 -0.30277 1 O 0.00029 -0.00968 0.54976 2 O -0.46006 -0.00691 -0.69382 3 O 0.45974 -0.00712 -0.69372 4 O 0.00001 0.00417 0.02927 5 O 0.00395 0.01482 0.36647 6 O 0.04457 -0.00025 -0.06105 7 O -0.04455 -0.00016 -0.06013 8 O 0.03561 -0.07818 0.07650 9 O 0.00013 -0.01740 0.00111 10 O -0.01568 0.02858 0.03506 11 O 0.01266 0.02916 0.04131 12 O -0.00363 0.06704 0.01829 13 O 0.04090 0.01347 -0.01838 14 O 0.00012 0.01296 -0.34746 15 O 0.00025 0.02406 0.50728 16 O -0.44535 -0.00370 -0.68824 17 O 0.44559 -0.00368 -0.68825 18 O -0.00003 -0.01445 0.12132 19 O 0.00438 -0.15083 0.62489 20 O -0.03717 0.00181 -0.00762 21 O 0.03648 0.00146 -0.00813 22 O 0.01538 0.08002 0.02110 23 O -0.00018 -0.04447 0.24804 24 O -0.00145 0.00940 -0.01505 25 O 0.00155 0.00594 -0.02122 26 O -0.01298 -0.08178 0.09813 27 O -0.02051 0.06652 -0.00691 28 O 0.00799 0.07087 -0.01278 29 O 0.00002 -0.00449 -0.34263 30 O 0.00028 0.00506 0.54090 31 O -0.45478 0.00746 -0.68160 32 O 0.45434 0.00742 -0.68178 33 O 0.00092 -0.00059 0.05240 34 O 0.00439 0.12484 0.62336 35 O 0.03569 -0.00123 -0.06505 36 O -0.03564 -0.00080 -0.06434 37 O 0.00063 0.02130 -0.01071 38 O 0.00172 -0.02384 -0.06431 39 O -0.01110 0.00733 0.08632 40 O -0.00061 0.01190 0.08236 41 O 0.00761 -0.21318 -0.21305 42 O -0.01968 0.00567 0.04301 43 O 0.02619 -0.02645 0.07560 44 O 0.00025 -0.01013 1.40183 45 O -0.00025 0.00532 1.37334 46 O 0.00015 0.01072 1.38431 47 Ru 0.00017 0.00673 1.67504 48 Ru 0.00044 0.03656 -2.36506 49 Ru -0.00056 -0.00755 -0.03904 50 Ru -0.00160 0.03873 -0.27599 51 Ru 0.00164 0.00362 -0.02596 52 Ru 0.00048 0.00873 0.00437 53 Ru 0.00511 -0.05268 0.07199 54 Ru 0.00228 0.04982 0.07399 55 Ru 0.00008 0.00314 1.70401 56 Ru -0.00054 0.00166 -2.33242 57 Ru -0.00049 -0.09005 0.08586 58 Ru -0.00022 0.00059 -0.36430 59 Ru -0.00013 0.01113 -0.03718 60 Ru -0.00027 0.02572 -0.01879 61 Ru 0.00614 0.05137 -0.15631 62 Ru -0.00003 -0.00466 1.68978 63 Ru 0.00021 -0.04922 -2.37799 64 Ru -0.00079 0.07307 0.09454 65 Ru -0.00144 -0.04184 -0.26841 66 Ru -0.00026 -0.00541 0.01164 67 Ru 0.00132 -0.00052 -0.02543 68 Ru 0.00204 -0.01199 -0.00975 69 O 0.03866 0.04618 -0.11387 70 Ni -0.00158 -0.00170 0.00028 71 Ni 0.00038 0.01333 0.03606 72 O 0.00923 0.00572 0.01533 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197613 -0.014465 20.149372 ( 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 -0.004352 -0.005964 23.386705 ( 0.0000, 0.0000, 0.0000) 9 O 3.202271 0.004896 22.775213 ( 0.0000, 0.0000, 0.0000) 10 O 1.243436 1.538906 21.424341 ( 0.0000, 0.0000, 0.0000) 11 O 5.151848 1.539505 21.422028 ( 0.0000, 0.0000, 0.0000) 12 O 0.000291 0.016986 25.758383 ( 0.0000, 0.0000, 0.0000) 13 O 4.415251 1.605492 24.697736 ( 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 3.197474 3.094578 20.151656 ( 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 -0.004442 3.079956 23.372528 ( 0.0000, 0.0000, 0.0000) 23 O 3.198208 3.111199 22.638167 ( 0.0000, 0.0000, 0.0000) 24 O 1.247255 4.663302 21.407879 ( 0.0000, 0.0000, 0.0000) 25 O 5.149270 4.663545 21.405914 ( 0.0000, 0.0000, 0.0000) 26 O 0.003922 3.078651 25.885270 ( 0.0000, 0.0000, 0.0000) 27 O 4.399119 4.688050 24.795489 ( 0.0000, 0.0000, 0.0000) 28 O 1.995868 4.688655 24.790238 ( 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 3.197404 6.249646 20.163449 ( 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 -0.002838 6.231510 23.376713 ( 0.0000, 0.0000, 0.0000) 38 O 3.200248 6.227897 22.567271 ( 0.0000, 0.0000, 0.0000) 39 O 1.235415 7.785285 21.430661 ( 0.0000, 0.0000, 0.0000) 40 O 5.160004 7.784551 21.427349 ( 0.0000, 0.0000, 0.0000) 41 O 0.007195 6.289315 25.896275 ( 0.0000, 0.0000, 0.0000) 42 O 4.408705 7.737313 24.705678 ( 0.0000, 0.0000, 0.0000) 43 O 1.983704 7.736579 24.685557 ( 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 -0.000322 0.000276 21.448235 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198003 1.503753 21.438307 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194223 -0.046766 24.895652 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001869 1.629805 24.753498 ( 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 0.000037 3.107124 21.448764 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198294 4.678755 21.383034 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196649 3.182734 24.489288 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000323 6.213644 21.453356 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198236 7.808192 21.454948 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001549 7.706417 24.746904 ( 0.0000, 0.0000, 0.0000) 69 O 3.183053 0.039757 26.589780 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197744 6.192735 24.546730 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000056 4.676030 24.664303 ( 0.0000, 0.0000, 1.1000) 72 O 1.977732 1.603246 24.685468 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:39:57 -2.82 +inf -517.566889 2 1 -0.0001 iter: 2 07:40:58 -2.22 -2.07 -532.846811 3 1 -0.0001 iter: 3 07:41:58 -2.45 -1.55 -516.728114 3 1 -0.0000 iter: 4 07:42:59 -3.09 -2.50 -516.577249 3 1 -0.0000 iter: 5 07:44:00 -3.49 -3.00 -516.559488 3 1 -0.0000 iter: 6 07:45:01 -4.44 -3.25 -516.564682 3 1 -0.0000 iter: 7 07:46:02 -4.46 -3.20 -516.555727 3 1 -0.0000 iter: 8 07:47:03 -5.04 -3.38 -516.554868 2 1 -0.0000 iter: 9 07:48:04 -5.30 -3.55 -516.554610 2 1 -0.0000 iter: 10 07:49:06 -5.45 -3.68 -516.555996 2 1 -0.0000 iter: 11 07:50:07 -6.08 -3.57 -516.554404 2 1 -0.0000 iter: 12 07:51:08 -5.92 -3.67 -516.555201 2 1 -0.0000 iter: 13 07:52:08 -5.66 -3.72 -516.555049 2 1 -0.0000 iter: 14 07:53:10 -5.65 -3.80 -516.554952 2 1 -0.0000 iter: 15 07:54:10 -5.55 -3.89 -516.554661 2 1 -0.0000 iter: 16 07:55:10 -6.02 -3.44 -516.554531 2 1 -0.0000 iter: 17 07:56:09 -6.39 -4.14 -516.554383 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-59.526308, -48.903226, -0.249633) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000033) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000010) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 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, -0.000011) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000007) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000009) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000015) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000007) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, -0.000013) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000006) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000017) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000031) 62 Ru ( 0.000000, 0.000000, 0.000007) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000017) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 Ru ( 0.000000, 0.000000, 0.000020) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000043) 71 Ni ( 0.000000, 0.000000, -0.000139) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.065818 Potential: -537.251500 External: +0.000000 XC: -381.549208 Entropy (-ST): -0.479179 Local: +23.420097 -------------------------- Free energy: -516.793972 Extrapolated: -516.554383 Dipole-layer corrected work functions: 5.695711, 6.453078 eV Spin contamination: 0.000223 electrons Fermi level: -6.07439 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13496 0.25684 -6.13496 0.25684 0 338 -6.09709 0.20385 -6.09709 0.20385 0 339 -6.01537 0.07832 -6.01537 0.07832 0 340 -6.00940 0.07140 -6.00940 0.07140 1 337 -6.10489 0.21598 -6.10489 0.21597 1 338 -6.07632 0.16987 -6.07631 0.16987 1 339 -6.06365 0.14882 -6.06365 0.14883 1 340 -6.03953 0.11080 -6.03952 0.11080 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00034 -0.00800 -0.30754 1 O 0.00031 -0.01089 0.54757 2 O -0.46197 -0.00673 -0.69248 3 O 0.46182 -0.00692 -0.69236 4 O -0.00056 0.04104 0.05218 5 O 0.00274 0.01027 0.37733 6 O 0.04579 0.00101 -0.06229 7 O -0.04576 0.00103 -0.06172 8 O 0.02804 -0.00933 -0.00929 9 O -0.00264 -0.00636 0.00222 10 O -0.01873 0.02916 0.03158 11 O 0.02162 0.02846 0.03797 12 O 0.00128 0.00951 -0.01830 13 O -0.01746 -0.00691 0.00512 14 O 0.00009 0.01092 -0.35256 15 O 0.00025 0.02271 0.50619 16 O -0.44756 -0.00396 -0.68626 17 O 0.44777 -0.00392 -0.68631 18 O -0.00055 0.02971 0.12737 19 O 0.00436 -0.15026 0.62127 20 O -0.04083 0.00061 -0.00265 21 O 0.04008 0.00036 -0.00301 22 O 0.02063 0.02152 0.00204 23 O 0.00472 -0.01909 -0.11412 24 O 0.01686 -0.00705 -0.00137 25 O -0.01971 -0.01122 -0.00499 26 O -0.00435 -0.04508 0.02239 27 O -0.03481 -0.01374 0.00765 28 O 0.03026 -0.01915 -0.00147 29 O 0.00005 -0.00223 -0.34476 30 O 0.00024 0.00661 0.54062 31 O -0.45704 0.00738 -0.67977 32 O 0.45669 0.00732 -0.67994 33 O -0.00106 -0.07152 0.00519 34 O 0.00469 0.14160 0.62933 35 O 0.03702 -0.00143 -0.06559 36 O -0.03714 -0.00115 -0.06472 37 O -0.00140 0.03153 -0.02609 38 O -0.00112 0.01276 0.04678 39 O -0.00311 -0.02046 0.02550 40 O 0.00293 -0.01331 0.02680 41 O -0.01324 -0.08721 0.00093 42 O 0.00465 -0.03295 0.01328 43 O 0.00654 -0.03724 0.04578 44 O 0.00020 -0.00928 1.39924 45 O -0.00013 0.00553 1.36796 46 O 0.00026 0.01072 1.37894 47 Ru 0.00012 0.00671 1.68530 48 Ru 0.00019 0.03711 -2.37104 49 Ru -0.00070 -0.00536 -0.05037 50 Ru -0.00119 0.03971 -0.28775 51 Ru -0.00082 0.02937 0.04098 52 Ru 0.00088 0.02628 0.02294 53 Ru 0.00810 -0.02601 -0.02857 54 Ru 0.02060 0.08487 0.05380 55 Ru 0.00005 0.00244 1.71306 56 Ru -0.00059 0.00223 -2.33804 57 Ru -0.00025 -0.09081 0.10276 58 Ru -0.00041 -0.00058 -0.37608 59 Ru -0.00200 -0.00954 0.00057 60 Ru 0.00268 -0.07112 -0.06219 61 Ru 0.00863 0.06527 0.10433 62 Ru -0.00006 -0.00373 1.69794 63 Ru 0.00011 -0.05041 -2.38372 64 Ru -0.00068 0.06897 0.09376 65 Ru -0.00100 -0.04614 -0.27503 66 Ru -0.00330 0.02164 0.00351 67 Ru -0.00419 0.04198 -0.00599 68 Ru 0.00252 0.05130 -0.02016 69 O 0.02374 0.06791 -0.02659 70 Ni 0.00101 0.03587 -0.01126 71 Ni -0.00245 -0.03275 -0.02320 72 O 0.02305 0.00287 0.03884 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197598 -0.013930 20.150082 ( 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 -0.003579 -0.006891 23.387121 ( 0.0000, 0.0000, 0.0000) 9 O 3.202282 0.004578 22.774826 ( 0.0000, 0.0000, 0.0000) 10 O 1.243208 1.539358 21.424713 ( 0.0000, 0.0000, 0.0000) 11 O 5.152101 1.539942 21.422552 ( 0.0000, 0.0000, 0.0000) 12 O 0.000291 0.017894 25.758601 ( 0.0000, 0.0000, 0.0000) 13 O 4.415520 1.605549 24.697285 ( 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 3.197462 3.094801 20.153868 ( 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 -0.003968 3.080631 23.372502 ( 0.0000, 0.0000, 0.0000) 23 O 3.198212 3.110804 22.639230 ( 0.0000, 0.0000, 0.0000) 24 O 1.247363 4.663305 21.407659 ( 0.0000, 0.0000, 0.0000) 25 O 5.149132 4.663463 21.405579 ( 0.0000, 0.0000, 0.0000) 26 O 0.003775 3.076862 25.886872 ( 0.0000, 0.0000, 0.0000) 27 O 4.398755 4.688560 24.794860 ( 0.0000, 0.0000, 0.0000) 28 O 1.996069 4.689048 24.789421 ( 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 3.197395 6.248617 20.163724 ( 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 -0.002874 6.232325 23.376054 ( 0.0000, 0.0000, 0.0000) 38 O 3.200230 6.227691 22.567180 ( 0.0000, 0.0000, 0.0000) 39 O 1.235258 7.785089 21.431660 ( 0.0000, 0.0000, 0.0000) 40 O 5.160038 7.784518 21.428367 ( 0.0000, 0.0000, 0.0000) 41 O 0.007066 6.285993 25.894518 ( 0.0000, 0.0000, 0.0000) 42 O 4.408573 7.737037 24.706202 ( 0.0000, 0.0000, 0.0000) 43 O 1.984074 7.736004 24.686845 ( 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 -0.000309 0.000649 21.448758 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198006 1.504043 21.438857 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194380 -0.046942 24.895126 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001550 1.630820 24.754236 ( 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 0.000027 3.106971 21.448580 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198312 4.677715 21.382741 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196770 3.183432 24.492761 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000266 6.213975 21.453486 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198177 7.808661 21.454890 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001484 7.707326 24.746612 ( 0.0000, 0.0000, 0.0000) 69 O 3.183681 0.041329 26.589069 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197752 6.193175 24.546474 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000024 4.675680 24.664430 ( 0.0000, 0.0000, 1.1000) 72 O 1.977993 1.603368 24.685768 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:58:42 -3.65 +inf -516.667689 3 1 +0.0000 iter: 2 07:59:41 -3.24 -2.59 -518.597116 3 1 -0.0002 iter: 3 08:00:40 -3.37 -1.91 -516.556896 3 1 -0.0000 iter: 4 08:01:39 -4.21 -3.52 -516.556778 2 1 -0.0000 iter: 5 08:02:37 -4.69 -3.65 -516.556297 2 1 -0.0000 iter: 6 08:03:36 -5.04 -3.77 -516.555991 2 1 +0.0000 iter: 7 08:04:36 -5.44 -3.89 -516.555606 2 1 +0.0000 iter: 8 08:05:35 -5.90 -3.45 -516.555411 2 1 +0.0000 iter: 9 08:06:34 -6.32 -4.14 -516.555292 2 1 +0.0000 Converged after 9 iterations. Dipole moment: (-59.591966, -49.023866, -0.248318) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000034) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000012) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 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, -0.000012) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000007) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000003) 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, -0.000009) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000023) 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, 0.000002) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, 0.000004) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000012) 52 Ru ( 0.000000, 0.000000, -0.000019) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000016) 55 Ru ( 0.000000, 0.000000, 0.000008) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000004) 59 Ru ( 0.000000, 0.000000, 0.000023) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000048) 62 Ru ( 0.000000, 0.000000, 0.000009) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000020) 67 Ru ( 0.000000, 0.000000, -0.000011) 68 Ru ( 0.000000, 0.000000, 0.000036) 69 O ( 0.000000, 0.000000, 0.000002) 70 Ni ( 0.000000, 0.000000, 0.000064) 71 Ni ( 0.000000, 0.000000, -0.000149) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.790250 Potential: -536.994869 External: +0.000000 XC: -381.530707 Entropy (-ST): -0.479380 Local: +23.419723 -------------------------- Free energy: -516.794982 Extrapolated: -516.555292 Dipole-layer corrected work functions: 5.696550, 6.449927 eV Spin contamination: 0.000286 electrons Fermi level: -6.07324 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13334 0.25630 -6.13334 0.25629 0 338 -6.09603 0.20400 -6.09602 0.20400 0 339 -6.01440 0.07854 -6.01439 0.07853 0 340 -6.00808 0.07121 -6.00808 0.07121 1 337 -6.10408 0.21650 -6.10407 0.21648 1 338 -6.07491 0.16945 -6.07491 0.16945 1 339 -6.06267 0.14912 -6.06268 0.14913 1 340 -6.03841 0.11086 -6.03840 0.11085 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00019 -0.00796 -0.30623 1 O 0.00025 -0.01092 0.55232 2 O -0.46429 -0.00672 -0.69162 3 O 0.46418 -0.00688 -0.69147 4 O -0.00020 0.05072 0.07461 5 O 0.00226 0.01561 0.37407 6 O 0.04475 0.00098 -0.05746 7 O -0.04478 0.00103 -0.05687 8 O 0.03423 -0.05230 -0.02532 9 O -0.00307 -0.01170 -0.00168 10 O -0.02687 0.03612 0.03426 11 O 0.03175 0.03433 0.04230 12 O -0.00052 0.02116 -0.03004 13 O -0.01731 -0.01842 0.00450 14 O 0.00000 0.01151 -0.35227 15 O 0.00028 0.02334 0.52086 16 O -0.44974 -0.00379 -0.68585 17 O 0.44994 -0.00375 -0.68592 18 O -0.00068 0.06155 0.18421 19 O 0.00426 -0.15005 0.63101 20 O -0.03884 0.00065 -0.00248 21 O 0.03817 0.00036 -0.00302 22 O 0.02551 0.03391 0.00985 23 O 0.00478 -0.02478 -0.13863 24 O 0.02449 -0.00994 0.00926 25 O -0.02952 -0.01571 0.00338 26 O -0.00616 -0.10726 0.05366 27 O -0.04858 -0.02105 -0.01074 28 O 0.04127 -0.02602 -0.02230 29 O -0.00006 -0.00142 -0.34240 30 O 0.00020 0.00619 0.54088 31 O -0.45920 0.00725 -0.67911 32 O 0.45888 0.00716 -0.67925 33 O -0.00082 -0.10433 -0.00021 34 O 0.00431 0.13909 0.62607 35 O 0.03724 -0.00123 -0.06188 36 O -0.03736 -0.00095 -0.06138 37 O 0.00003 0.06894 -0.04211 38 O -0.00157 0.02485 0.06487 39 O -0.00847 -0.03955 0.03798 40 O 0.00846 -0.02960 0.04028 41 O -0.02118 -0.17425 -0.04167 42 O -0.00106 -0.05098 0.01575 43 O 0.01705 -0.06365 0.05630 44 O 0.00020 -0.00803 1.39949 45 O -0.00012 0.00509 1.36919 46 O 0.00027 0.01011 1.38156 47 Ru 0.00013 0.00660 1.68679 48 Ru 0.00016 0.03671 -2.37140 49 Ru -0.00050 -0.00318 -0.05015 50 Ru -0.00084 0.03734 -0.28552 51 Ru 0.00138 -0.00170 0.03640 52 Ru 0.00018 0.02006 0.03469 53 Ru 0.01306 -0.04248 -0.02166 54 Ru 0.00929 0.04047 0.07256 55 Ru 0.00004 0.00244 1.71480 56 Ru -0.00058 0.00326 -2.33753 57 Ru -0.00035 -0.09183 0.09110 58 Ru -0.00045 0.00165 -0.37101 59 Ru 0.00058 0.00788 -0.00049 60 Ru -0.00012 -0.00104 -0.01343 61 Ru 0.00734 0.04663 -0.06239 62 Ru -0.00005 -0.00377 1.69996 63 Ru 0.00013 -0.05109 -2.38488 64 Ru -0.00043 0.06707 0.08900 65 Ru -0.00094 -0.04554 -0.27828 66 Ru -0.00056 0.00513 0.02880 67 Ru -0.00097 0.01025 0.01228 68 Ru 0.00342 0.01366 -0.08871 69 O 0.02687 0.08150 -0.03339 70 Ni -0.00065 0.02883 -0.02312 71 Ni -0.00073 0.00656 -0.03316 72 O 0.01526 -0.00030 0.04592 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197451 -0.008361 20.157153 ( 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 0.003713 -0.015481 23.390366 ( 0.0000, 0.0000, 0.0000) 9 O 3.202356 0.001448 22.770824 ( 0.0000, 0.0000, 0.0000) 10 O 1.241102 1.543807 21.428098 ( 0.0000, 0.0000, 0.0000) 11 O 5.154445 1.544268 21.427387 ( 0.0000, 0.0000, 0.0000) 12 O 0.000324 0.026065 25.760427 ( 0.0000, 0.0000, 0.0000) 13 O 4.417912 1.606339 24.694108 ( 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 3.197354 3.096865 20.175492 ( 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 0.000560 3.086149 23.371366 ( 0.0000, 0.0000, 0.0000) 23 O 3.198443 3.106730 22.649811 ( 0.0000, 0.0000, 0.0000) 24 O 1.248389 4.663104 21.405855 ( 0.0000, 0.0000, 0.0000) 25 O 5.147817 4.662433 21.402724 ( 0.0000, 0.0000, 0.0000) 26 O 0.002477 3.059507 25.900801 ( 0.0000, 0.0000, 0.0000) 27 O 4.395281 4.694129 24.789434 ( 0.0000, 0.0000, 0.0000) 28 O 1.997896 4.693510 24.782135 ( 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 3.197293 6.237982 20.166637 ( 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 -0.003227 6.239562 23.370067 ( 0.0000, 0.0000, 0.0000) 38 O 3.200036 6.225694 22.565719 ( 0.0000, 0.0000, 0.0000) 39 O 1.233865 7.783194 21.440451 ( 0.0000, 0.0000, 0.0000) 40 O 5.160254 7.784181 21.437392 ( 0.0000, 0.0000, 0.0000) 41 O 0.006028 6.255428 25.879312 ( 0.0000, 0.0000, 0.0000) 42 O 4.407358 7.734529 24.710793 ( 0.0000, 0.0000, 0.0000) 43 O 1.987566 7.730860 24.698429 ( 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 -0.000200 0.004644 21.453068 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198075 1.507838 21.444921 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195904 -0.048286 24.890051 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001701 1.640015 24.759806 ( 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 -0.000114 3.105085 21.446077 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198524 4.665875 21.380241 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197945 3.191199 24.531982 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000332 6.217156 21.454287 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197563 7.813186 21.453687 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000823 7.715682 24.744812 ( 0.0000, 0.0000, 0.0000) 69 O 3.189458 0.056989 26.581901 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197784 6.197842 24.543233 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000385 4.670709 24.665575 ( 0.0000, 0.0000, 1.1000) 72 O 1.980718 1.604729 24.689533 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:09:08 -1.74 +inf -518.084130 3 1 +0.0001 iter: 2 08:10:06 -1.97 -2.03 -538.455533 4 1 -0.0001 iter: 3 08:11:04 -2.30 -1.45 -516.582063 3 1 +0.0001 iter: 4 08:12:03 -3.17 -2.76 -516.556723 2 1 +0.0001 iter: 5 08:13:02 -3.47 -2.86 -516.539904 2 1 +0.0001 iter: 6 08:14:01 -4.27 -2.98 -516.532169 2 1 +0.0001 iter: 7 08:15:00 -4.33 -3.04 -516.537028 2 1 +0.0001 iter: 8 08:15:58 -4.52 -3.00 -516.525782 3 1 +0.0002 iter: 9 08:16:57 -4.57 -3.14 -516.524454 2 1 +0.0002 iter: 10 08:17:55 -4.79 -3.26 -516.523674 2 1 +0.0002 iter: 11 08:18:54 -4.88 -3.31 -516.527817 2 1 +0.0001 iter: 12 08:19:54 -5.51 -3.19 -516.523382 2 1 +0.0001 iter: 13 08:20:52 -5.21 -3.41 -516.524297 2 1 +0.0001 iter: 14 08:21:51 -4.83 -3.38 -516.523715 2 1 +0.0001 iter: 15 08:22:49 -4.90 -3.50 -516.524884 2 1 +0.0001 iter: 16 08:23:48 -5.20 -3.43 -516.523583 2 1 +0.0000 iter: 17 08:24:46 -5.36 -3.33 -516.522795 2 1 +0.0001 iter: 18 08:25:45 -5.41 -3.72 -516.522682 2 1 +0.0001 iter: 19 08:26:44 -5.64 -3.75 -516.522950 2 1 +0.0001 iter: 20 08:27:43 -6.21 -3.77 -516.522440 2 1 +0.0001 iter: 21 08:28:42 -6.23 -3.70 -516.522942 2 1 +0.0001 iter: 22 08:29:41 -6.16 -3.79 -516.522763 2 1 +0.0001 iter: 23 08:30:40 -6.23 -3.87 -516.522799 2 1 +0.0001 iter: 24 08:31:38 -6.37 -3.88 -516.522294 2 1 +0.0002 iter: 25 08:32:37 -6.52 -3.70 -516.522579 2 1 +0.0001 iter: 26 08:33:36 -6.45 -3.97 -516.522448 2 1 +0.0001 iter: 27 08:34:35 -6.14 -3.99 -516.522417 2 1 +0.0001 iter: 28 08:35:33 -6.04 -4.10 -516.522129 2 1 +0.0002 Converged after 28 iterations. Dipole moment: (-60.234891, -50.177627, -0.242806) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000132) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000002) 5 O ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000012) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000012) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, 0.000007) 28 O ( 0.000000, 0.000000, 0.000007) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 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, -0.000010) 38 O ( 0.000000, 0.000000, 0.000007) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000034) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, -0.000015) 49 Ru ( 0.000000, 0.000000, 0.000006) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000017) 52 Ru ( 0.000000, 0.000000, -0.000027) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, -0.000025) 55 Ru ( 0.000000, 0.000000, 0.000007) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000003) 58 Ru ( 0.000000, 0.000000, -0.000005) 59 Ru ( 0.000000, 0.000000, 0.000025) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000090) 62 Ru ( 0.000000, 0.000000, 0.000010) 63 Ru ( 0.000000, 0.000000, -0.000007) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, 0.000021) 67 Ru ( 0.000000, 0.000000, -0.000017) 68 Ru ( 0.000000, 0.000000, 0.000062) 69 O ( 0.000000, 0.000000, 0.000004) 70 Ni ( 0.000000, 0.000000, 0.000113) 71 Ni ( 0.000000, 0.000000, -0.000160) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.649401 Potential: -536.000015 External: +0.000000 XC: -381.362195 Entropy (-ST): -0.480989 Local: +23.431175 -------------------------- Free energy: -516.762623 Extrapolated: -516.522129 Dipole-layer corrected work functions: 5.698645, 6.435297 eV Spin contamination: 0.000365 electrons Fermi level: -6.06697 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12491 0.25370 -6.12491 0.25370 0 338 -6.09145 0.20668 -6.09145 0.20667 0 339 -6.00953 0.08024 -6.00952 0.08022 0 340 -6.00119 0.07051 -6.00118 0.07051 1 337 -6.09872 0.21787 -6.09869 0.21783 1 338 -6.06803 0.16843 -6.06803 0.16843 1 339 -6.05769 0.15124 -6.05768 0.15123 1 340 -6.03127 0.10956 -6.03125 0.10955 Gap: 0.010 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.00913 -0.31000 1 O 0.00018 -0.01211 0.56270 2 O -0.46225 -0.00618 -0.69322 3 O 0.46259 -0.00628 -0.69285 4 O 0.00066 0.05971 -0.11094 5 O -0.00278 0.02343 0.43135 6 O 0.03456 0.01332 -0.05213 7 O -0.03497 0.01359 -0.05277 8 O -0.06599 0.17389 -0.00776 9 O -0.00370 0.04004 0.10713 10 O 0.04532 -0.06216 0.00048 11 O -0.04177 -0.06290 -0.00403 12 O 0.00877 -0.07635 -0.02772 13 O 0.01982 0.01134 0.11312 14 O -0.00031 0.01229 -0.36198 15 O 0.00030 0.02430 0.51284 16 O -0.44969 -0.00447 -0.68820 17 O 0.44985 -0.00443 -0.68821 18 O -0.00037 -0.12073 -0.52089 19 O 0.00155 -0.14664 0.61348 20 O -0.04889 -0.01258 -0.00302 21 O 0.04820 -0.01262 -0.00415 22 O -0.01617 -0.03132 0.04849 23 O -0.00079 0.08987 0.34241 24 O -0.03113 -0.01165 0.00727 25 O 0.02827 -0.01178 0.01461 26 O 0.01492 0.28348 0.07415 27 O 0.12931 0.04829 0.15327 28 O -0.08879 0.04595 0.16624 29 O -0.00002 0.00354 -0.34352 30 O 0.00022 0.00247 0.53536 31 O -0.45825 0.00786 -0.68199 32 O 0.45825 0.00771 -0.68202 33 O 0.00065 0.08248 -0.09119 34 O 0.00318 0.16175 0.62227 35 O 0.02593 -0.00285 -0.05628 36 O -0.02620 -0.00307 -0.05590 37 O 0.00528 0.03570 0.14275 38 O -0.00010 0.03077 -0.06279 39 O 0.02134 0.06460 -0.09900 40 O 0.00865 0.05130 -0.08014 41 O -0.00664 0.42993 -0.03587 42 O 0.07875 0.04830 -0.00462 43 O -0.09064 0.12929 0.00751 44 O -0.00002 -0.00183 1.37858 45 O -0.00010 0.00684 1.35779 46 O 0.00009 0.00460 1.36866 47 Ru -0.00007 0.00374 1.68556 48 Ru -0.00033 0.02764 -2.37278 49 Ru -0.00002 0.01044 -0.02009 50 Ru 0.00163 0.02342 -0.29262 51 Ru 0.01143 -0.14909 0.00904 52 Ru -0.00140 0.01036 0.13534 53 Ru 0.03355 -0.05106 -0.05358 54 Ru -0.00634 -0.23254 -0.08407 55 Ru -0.00013 0.00291 1.71470 56 Ru -0.00029 0.00711 -2.33497 57 Ru -0.00059 -0.08750 0.21925 58 Ru -0.00042 0.00502 -0.38369 59 Ru 0.01210 0.16832 0.01498 60 Ru -0.01235 0.33117 0.33722 61 Ru 0.00552 -0.18384 -0.81378 62 Ru -0.00018 -0.00204 1.69981 63 Ru 0.00011 -0.04557 -2.38620 64 Ru -0.00048 0.04577 0.11640 65 Ru 0.00055 -0.04991 -0.28917 66 Ru 0.00029 -0.10062 0.01857 67 Ru -0.00096 -0.26673 0.05459 68 Ru 0.01352 -0.34061 -0.03762 69 O -0.02514 -0.02552 0.09990 70 Ni 0.00087 -0.02245 -0.02564 71 Ni -0.00370 0.10532 -0.09762 72 O -0.07482 0.03506 0.08664 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197559 -0.012155 20.151775 ( 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 -0.001879 -0.007779 23.387874 ( 0.0000, 0.0000, 0.0000) 9 O 3.202258 0.004208 22.774050 ( 0.0000, 0.0000, 0.0000) 10 O 1.242770 1.540284 21.425569 ( 0.0000, 0.0000, 0.0000) 11 O 5.152663 1.540810 21.423755 ( 0.0000, 0.0000, 0.0000) 12 O 0.000360 0.019598 25.758501 ( 0.0000, 0.0000, 0.0000) 13 O 4.415866 1.605320 24.696391 ( 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 3.197423 3.095450 20.157941 ( 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 -0.002821 3.081708 23.372400 ( 0.0000, 0.0000, 0.0000) 23 O 3.198157 3.110288 22.641865 ( 0.0000, 0.0000, 0.0000) 24 O 1.247673 4.663135 21.407250 ( 0.0000, 0.0000, 0.0000) 25 O 5.148715 4.663084 21.404898 ( 0.0000, 0.0000, 0.0000) 26 O 0.003495 3.073831 25.890346 ( 0.0000, 0.0000, 0.0000) 27 O 4.398415 4.689031 24.793616 ( 0.0000, 0.0000, 0.0000) 28 O 1.996164 4.689117 24.787728 ( 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 3.197359 6.245649 20.163826 ( 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 -0.002968 6.234972 23.374460 ( 0.0000, 0.0000, 0.0000) 38 O 3.200162 6.227375 22.568358 ( 0.0000, 0.0000, 0.0000) 39 O 1.234984 7.784581 21.433483 ( 0.0000, 0.0000, 0.0000) 40 O 5.160188 7.784389 21.430314 ( 0.0000, 0.0000, 0.0000) 41 O 0.006588 6.280827 25.891901 ( 0.0000, 0.0000, 0.0000) 42 O 4.408788 7.736293 24.707306 ( 0.0000, 0.0000, 0.0000) 43 O 1.984469 7.734980 24.689890 ( 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 -0.000265 0.001368 21.450626 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197995 1.504356 21.440458 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194825 -0.047285 24.893104 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000639 1.633320 24.756232 ( 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 0.000038 3.106932 21.448763 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198341 4.675911 21.382178 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197093 3.184270 24.499210 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000117 6.214911 21.453959 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197985 7.809652 21.455310 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001303 7.709517 24.745771 ( 0.0000, 0.0000, 0.0000) 69 O 3.185087 0.045253 26.588167 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197828 6.194439 24.545763 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000055 4.674869 24.664133 ( 0.0000, 0.0000, 1.1000) 72 O 1.978481 1.603504 24.686702 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:38:07 -1.88 +inf -523.848150 3 1 +0.0000 iter: 2 08:39:05 -1.47 -1.72 -588.335203 36 1 +0.0000 iter: 3 08:40:04 -1.79 -1.27 -516.670512 33 1 +0.0000 iter: 4 08:41:02 -2.51 -2.58 -516.594734 3 1 +0.0001 iter: 5 08:42:01 -3.22 -2.85 -516.575097 2 1 +0.0001 iter: 6 08:43:01 -3.72 -3.00 -516.566089 2 1 +0.0001 iter: 7 08:44:00 -4.13 -3.11 -516.561963 3 1 +0.0001 iter: 8 08:44:59 -4.14 -3.17 -516.579993 3 1 +0.0002 iter: 9 08:45:57 -4.85 -2.91 -516.558614 2 1 +0.0002 iter: 10 08:46:56 -4.90 -3.28 -516.559233 2 1 +0.0002 iter: 11 08:47:55 -5.04 -3.27 -516.557896 2 1 +0.0001 iter: 12 08:48:54 -5.26 -3.35 -516.558588 2 1 +0.0001 iter: 13 08:49:53 -5.18 -3.36 -516.556558 2 1 +0.0001 iter: 14 08:50:52 -5.52 -3.37 -516.556610 2 1 +0.0001 iter: 15 08:51:51 -5.33 -3.55 -516.556164 3 1 +0.0002 iter: 16 08:52:50 -5.11 -3.55 -516.556050 2 1 +0.0001 iter: 17 08:53:49 -5.35 -3.67 -516.555674 2 1 +0.0001 iter: 18 08:54:47 -5.66 -3.54 -516.557022 2 1 -0.0000 iter: 19 08:55:46 -5.71 -3.66 -516.555654 2 1 -0.0001 iter: 20 08:56:45 -5.85 -3.81 -516.555660 2 1 -0.0000 iter: 21 08:57:45 -6.13 -3.85 -516.555451 2 1 -0.0000 iter: 22 08:58:44 -6.39 -3.83 -516.555882 2 1 -0.0000 iter: 23 08:59:43 -6.82 -3.86 -516.555522 2 1 -0.0001 iter: 24 09:00:41 -6.72 -3.90 -516.555663 2 1 -0.0001 iter: 25 09:01:39 -6.60 -3.95 -516.555608 2 1 -0.0000 iter: 26 09:02:39 -6.54 -3.99 -516.555981 2 1 -0.0001 iter: 27 09:03:38 -6.82 -3.91 -516.555453 2 1 -0.0001 iter: 28 09:04:37 -6.66 -4.02 -516.555618 2 1 -0.0001 Converged after 28 iterations. Dipole moment: (-59.750080, -49.463254, -0.249774) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000086) 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, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, -0.000000) 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, -0.000004) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000006) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000005) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000005) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000005) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, 0.000008) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000005) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000008) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000006) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000012) 67 Ru ( 0.000000, 0.000000, -0.000016) 68 Ru ( 0.000000, 0.000000, -0.000013) 69 O ( 0.000000, 0.000000, 0.000002) 70 Ni ( 0.000000, 0.000000, -0.000003) 71 Ni ( 0.000000, 0.000000, -0.000062) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.922139 Potential: -536.208451 External: +0.000000 XC: -381.452026 Entropy (-ST): -0.479350 Local: +23.422394 -------------------------- Free energy: -516.795293 Extrapolated: -516.555618 Dipole-layer corrected work functions: 5.695375, 6.453166 eV Spin contamination: 0.000075 electrons Fermi level: -6.07427 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13478 0.25678 -6.13478 0.25678 0 338 -6.09673 0.20348 -6.09673 0.20348 0 339 -6.01541 0.07852 -6.01541 0.07852 0 340 -6.00950 0.07165 -6.00950 0.07165 1 337 -6.10484 0.21608 -6.10484 0.21609 1 338 -6.07646 0.17032 -6.07646 0.17032 1 339 -6.06347 0.14874 -6.06348 0.14875 1 340 -6.03907 0.11030 -6.03907 0.11030 Gap: 0.012 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.00791 -0.30745 1 O 0.00019 -0.01205 0.55073 2 O -0.46221 -0.00676 -0.69316 3 O 0.46216 -0.00693 -0.69297 4 O -0.00024 0.02771 0.05054 5 O 0.00159 0.01579 0.38360 6 O 0.04281 0.00234 -0.05851 7 O -0.04303 0.00243 -0.05806 8 O 0.02102 -0.05418 -0.01374 9 O -0.00304 -0.01140 0.01993 10 O -0.02161 0.02714 0.03231 11 O 0.02373 0.02631 0.03936 12 O 0.00074 0.00448 -0.01684 13 O 0.00578 -0.00920 0.00641 14 O -0.00006 0.01222 -0.35413 15 O 0.00025 0.02418 0.52177 16 O -0.44794 -0.00378 -0.68718 17 O 0.44815 -0.00374 -0.68723 18 O -0.00011 0.05549 0.15093 19 O 0.00403 -0.14900 0.63492 20 O -0.03971 -0.00080 -0.00468 21 O 0.03898 -0.00110 -0.00531 22 O 0.01958 0.03630 0.03508 23 O 0.00589 -0.01959 -0.15284 24 O 0.01960 -0.00839 0.00801 25 O -0.02460 -0.01453 0.00451 26 O -0.00257 -0.07546 0.06141 27 O -0.05075 -0.02239 0.00560 28 O 0.04940 -0.02271 -0.00201 29 O -0.00009 -0.00060 -0.34346 30 O 0.00018 0.00601 0.53463 31 O -0.45718 0.00734 -0.68063 32 O 0.45692 0.00723 -0.68076 33 O -0.00037 -0.04442 -0.00396 34 O 0.00399 0.14545 0.62313 35 O 0.03423 -0.00139 -0.05866 36 O -0.03442 -0.00118 -0.05813 37 O -0.00008 0.06883 -0.03685 38 O 0.00063 0.03251 0.03595 39 O -0.00586 -0.02164 0.01985 40 O 0.00253 -0.01486 0.02549 41 O -0.02028 -0.12318 -0.07375 42 O -0.00908 -0.02858 0.00524 43 O 0.02119 -0.04273 0.04251 44 O 0.00017 -0.00590 1.39888 45 O -0.00013 0.00522 1.36970 46 O 0.00024 0.00802 1.38156 47 Ru 0.00011 0.00605 1.69063 48 Ru 0.00008 0.03310 -2.36727 49 Ru -0.00052 -0.00139 -0.04701 50 Ru -0.00013 0.03317 -0.28553 51 Ru 0.00559 -0.02258 0.01772 52 Ru 0.00059 0.06787 0.03274 53 Ru 0.01719 -0.04315 0.07980 54 Ru 0.00037 0.02028 0.09123 55 Ru 0.00002 0.00267 1.71970 56 Ru -0.00051 0.00525 -2.33260 57 Ru -0.00053 -0.08670 0.08604 58 Ru -0.00035 0.00132 -0.37318 59 Ru 0.00286 0.01320 -0.01857 60 Ru -0.00233 0.00966 0.02381 61 Ru 0.00445 0.04180 -0.16511 62 Ru -0.00008 -0.00359 1.70554 63 Ru 0.00013 -0.04949 -2.37988 64 Ru -0.00052 0.05982 0.09171 65 Ru -0.00044 -0.04393 -0.27940 66 Ru 0.00222 -0.01526 0.03190 67 Ru 0.00210 -0.03860 0.01550 68 Ru 0.00505 -0.03902 -0.09652 69 O 0.01190 0.05818 -0.09266 70 Ni -0.00284 -0.00714 -0.01510 71 Ni 0.00015 0.04116 -0.02551 72 O -0.00377 0.00603 0.04031 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197539 -0.011717 20.152150 ( 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 -0.001287 -0.007787 23.388540 ( 0.0000, 0.0000, 0.0000) 9 O 3.202233 0.004110 22.774417 ( 0.0000, 0.0000, 0.0000) 10 O 1.242505 1.540677 21.426263 ( 0.0000, 0.0000, 0.0000) 11 O 5.152942 1.541208 21.424609 ( 0.0000, 0.0000, 0.0000) 12 O 0.000415 0.020076 25.758723 ( 0.0000, 0.0000, 0.0000) 13 O 4.416057 1.605481 24.696175 ( 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 3.197413 3.095543 20.159455 ( 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 -0.002344 3.082681 23.373110 ( 0.0000, 0.0000, 0.0000) 23 O 3.198194 3.110068 22.640259 ( 0.0000, 0.0000, 0.0000) 24 O 1.247825 4.663133 21.406842 ( 0.0000, 0.0000, 0.0000) 25 O 5.148517 4.662972 21.404413 ( 0.0000, 0.0000, 0.0000) 26 O 0.003402 3.073834 25.892044 ( 0.0000, 0.0000, 0.0000) 27 O 4.397882 4.688909 24.793809 ( 0.0000, 0.0000, 0.0000) 28 O 1.996740 4.688904 24.787783 ( 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 3.197343 6.245355 20.163774 ( 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 -0.003023 6.235873 23.373925 ( 0.0000, 0.0000, 0.0000) 38 O 3.200169 6.227524 22.568763 ( 0.0000, 0.0000, 0.0000) 39 O 1.234941 7.784643 21.434158 ( 0.0000, 0.0000, 0.0000) 40 O 5.160156 7.784580 21.431061 ( 0.0000, 0.0000, 0.0000) 41 O 0.006298 6.279052 25.890573 ( 0.0000, 0.0000, 0.0000) 42 O 4.408802 7.735992 24.707696 ( 0.0000, 0.0000, 0.0000) 43 O 1.984653 7.734518 24.691253 ( 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 -0.000220 0.001786 21.451866 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198006 1.504979 21.440782 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195070 -0.047567 24.893478 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000208 1.635149 24.758070 ( 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 0.000037 3.106882 21.448928 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198366 4.674818 21.381092 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197269 3.184832 24.500701 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000062 6.215268 21.454075 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197904 7.809988 21.455607 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001212 7.710406 24.745463 ( 0.0000, 0.0000, 0.0000) 69 O 3.185622 0.046546 26.587106 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197857 6.194669 24.546106 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000081 4.675006 24.663842 ( 0.0000, 0.0000, 1.1000) 72 O 1.978664 1.603817 24.687323 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:07:09 -3.70 +inf -516.713962 3 1 -0.0001 iter: 2 09:08:08 -3.00 -2.46 -519.720393 4 1 -0.0000 iter: 3 09:09:06 -3.18 -1.90 -516.580368 3 1 -0.0001 iter: 4 09:10:05 -3.84 -2.97 -516.559364 3 1 -0.0001 iter: 5 09:11:04 -4.31 -3.51 -516.556810 2 1 -0.0001 iter: 6 09:12:03 -5.10 -3.70 -516.558168 3 1 -0.0001 iter: 7 09:13:02 -5.17 -3.60 -516.555463 2 1 -0.0001 iter: 8 09:14:01 -5.80 -3.76 -516.555463 2 1 -0.0001 iter: 9 09:14:59 -6.01 -4.03 -516.555508 2 1 -0.0001 Converged after 9 iterations. Dipole moment: (-59.809569, -49.609398, -0.248543) |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, 0.000000) 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, -0.000005) 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, -0.000005) 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, 0.000007) 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, -0.000005) 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, 0.000002) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000009) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000008) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000009) 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, 0.000013) 67 Ru ( 0.000000, 0.000000, -0.000012) 68 Ru ( 0.000000, 0.000000, -0.000010) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, -0.000004) 71 Ni ( 0.000000, 0.000000, -0.000072) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.705733 Potential: -536.954321 External: +0.000000 XC: -381.491542 Entropy (-ST): -0.479014 Local: +23.424129 -------------------------- Free energy: -516.795015 Extrapolated: -516.555508 Dipole-layer corrected work functions: 5.696918, 6.450975 eV Spin contamination: 0.000088 electrons Fermi level: -6.07395 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13443 0.25674 -6.13442 0.25674 0 338 -6.09679 0.20410 -6.09679 0.20410 0 339 -6.01501 0.07842 -6.01501 0.07843 0 340 -6.00903 0.07149 -6.00904 0.07149 1 337 -6.10452 0.21609 -6.10452 0.21609 1 338 -6.07622 0.17046 -6.07623 0.17047 1 339 -6.06335 0.14907 -6.06336 0.14908 1 340 -6.03855 0.11003 -6.03855 0.11003 Gap: 0.012 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 -0.00810 -0.31150 1 O 0.00020 -0.01130 0.55148 2 O -0.46028 -0.00652 -0.69667 3 O 0.46028 -0.00668 -0.69645 4 O 0.00020 0.04327 0.00737 5 O 0.00107 0.01523 0.37996 6 O 0.04132 0.00553 -0.05412 7 O -0.04146 0.00563 -0.05412 8 O 0.00455 0.01012 -0.04871 9 O -0.00586 0.00010 0.05396 10 O -0.01188 0.00544 0.03207 11 O 0.01412 0.00470 0.03801 12 O 0.00313 -0.01988 -0.00453 13 O 0.00468 0.00643 0.03239 14 O -0.00008 0.01340 -0.35909 15 O 0.00026 0.02420 0.51109 16 O -0.44636 -0.00403 -0.69044 17 O 0.44657 -0.00398 -0.69049 18 O 0.00004 0.01721 -0.01343 19 O 0.00367 -0.14874 0.62361 20 O -0.03949 -0.00461 -0.00608 21 O 0.03878 -0.00485 -0.00675 22 O 0.01488 0.03580 0.05134 23 O 0.00588 -0.00477 -0.08774 24 O 0.00646 -0.00625 0.00379 25 O -0.01189 -0.01162 0.00353 26 O -0.00140 0.03912 0.04972 27 O -0.00776 -0.01037 0.04972 28 O 0.02131 -0.00911 0.04654 29 O -0.00002 -0.00151 -0.34804 30 O 0.00018 0.00473 0.53563 31 O -0.45540 0.00739 -0.68417 32 O 0.45518 0.00730 -0.68430 33 O -0.00011 -0.00968 -0.02367 34 O 0.00365 0.15043 0.62674 35 O 0.03359 -0.00094 -0.05873 36 O -0.03367 -0.00079 -0.05838 37 O 0.00046 0.03974 0.01459 38 O 0.00120 0.06169 0.01675 39 O 0.00376 0.00076 -0.00966 40 O 0.00039 0.00288 -0.00064 41 O -0.02035 0.05637 -0.05253 42 O 0.01743 -0.01014 0.00913 43 O -0.01098 -0.00606 0.05015 44 O 0.00012 -0.00648 1.40732 45 O -0.00011 0.00557 1.37963 46 O 0.00020 0.00845 1.39016 47 Ru 0.00008 0.00550 1.67351 48 Ru 0.00004 0.03457 -2.36896 49 Ru -0.00030 0.00128 -0.02615 50 Ru -0.00005 0.03118 -0.28173 51 Ru 0.00246 -0.03147 -0.01550 52 Ru 0.00094 0.01650 0.03447 53 Ru 0.01295 -0.04250 0.00526 54 Ru -0.00132 -0.04732 -0.01098 55 Ru -0.00001 0.00293 1.70189 56 Ru -0.00048 0.00272 -2.33422 57 Ru -0.00043 -0.09397 0.14090 58 Ru -0.00032 -0.00033 -0.37360 59 Ru 0.00226 0.03951 -0.01426 60 Ru -0.00347 0.08761 0.10101 61 Ru 0.00405 -0.00340 -0.21147 62 Ru -0.00011 -0.00340 1.68745 63 Ru 0.00016 -0.04829 -2.38317 64 Ru -0.00045 0.06530 0.09824 65 Ru -0.00046 -0.04149 -0.27391 66 Ru -0.00033 -0.04304 -0.00339 67 Ru 0.00170 -0.07406 -0.01896 68 Ru 0.00588 -0.10763 -0.00810 69 O 0.00258 0.04822 -0.03651 70 Ni -0.00034 -0.00505 -0.00371 71 Ni -0.00179 0.03155 -0.02077 72 O -0.02220 0.02925 0.05933 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197522 -0.011415 20.151891 ( 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 -0.001089 -0.006156 23.388892 ( 0.0000, 0.0000, 0.0000) 9 O 3.202123 0.004511 22.775919 ( 0.0000, 0.0000, 0.0000) 10 O 1.242217 1.540765 21.427233 ( 0.0000, 0.0000, 0.0000) 11 O 5.153251 1.541305 21.425713 ( 0.0000, 0.0000, 0.0000) 12 O 0.000544 0.019777 25.758850 ( 0.0000, 0.0000, 0.0000) 13 O 4.416031 1.605561 24.695982 ( 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 3.197404 3.095706 20.159113 ( 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 -0.001953 3.083954 23.374992 ( 0.0000, 0.0000, 0.0000) 23 O 3.198192 3.110223 22.635200 ( 0.0000, 0.0000, 0.0000) 24 O 1.248000 4.663141 21.406282 ( 0.0000, 0.0000, 0.0000) 25 O 5.148255 4.662864 21.403841 ( 0.0000, 0.0000, 0.0000) 26 O 0.003369 3.076856 25.893412 ( 0.0000, 0.0000, 0.0000) 27 O 4.397480 4.687346 24.794900 ( 0.0000, 0.0000, 0.0000) 28 O 1.997572 4.687288 24.788857 ( 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 3.197321 6.246112 20.163029 ( 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 -0.003094 6.236985 23.373630 ( 0.0000, 0.0000, 0.0000) 38 O 3.200210 6.228572 22.570589 ( 0.0000, 0.0000, 0.0000) 39 O 1.235094 7.784970 21.434159 ( 0.0000, 0.0000, 0.0000) 40 O 5.160068 7.784956 21.431210 ( 0.0000, 0.0000, 0.0000) 41 O 0.005702 6.281128 25.890473 ( 0.0000, 0.0000, 0.0000) 42 O 4.409233 7.735688 24.707878 ( 0.0000, 0.0000, 0.0000) 43 O 1.984341 7.734303 24.692629 ( 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 -0.000182 0.002086 21.453616 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198012 1.504896 21.440200 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195274 -0.047926 24.894352 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000168 1.637356 24.760652 ( 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 0.000052 3.107082 21.449892 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198377 4.675072 21.379490 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197437 3.184413 24.497736 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000027 6.215465 21.454001 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197834 7.810099 21.456218 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001130 7.710970 24.745664 ( 0.0000, 0.0000, 0.0000) 69 O 3.185855 0.047110 26.586322 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197953 6.194506 24.547425 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000062 4.676037 24.663183 ( 0.0000, 0.0000, 1.1000) 72 O 1.978452 1.604307 24.688002 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:17:33 -3.45 +inf -516.568545 2 1 -0.0001 iter: 2 09:18:32 -4.27 -3.22 -516.577146 3 1 -0.0001 iter: 3 09:19:30 -4.62 -2.90 -516.570940 3 1 -0.0001 iter: 4 09:20:29 -4.97 -3.13 -516.556946 3 1 -0.0001 iter: 5 09:21:28 -5.48 -3.57 -516.556464 2 1 -0.0001 iter: 6 09:22:27 -5.76 -3.73 -516.556287 2 1 -0.0001 iter: 7 09:23:26 -5.93 -3.92 -516.557319 2 1 -0.0001 iter: 8 09:24:25 -6.58 -3.80 -516.556317 2 1 -0.0001 iter: 9 09:25:23 -6.72 -4.02 -516.556625 2 1 -0.0001 Converged after 9 iterations. Dipole moment: (-59.833047, -49.805687, -0.247992) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000065) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000007) 27 O ( 0.000000, 0.000000, -0.000000) 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, -0.000006) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000009) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000010) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000008) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000010) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000013) 67 Ru ( 0.000000, 0.000000, -0.000010) 68 Ru ( 0.000000, 0.000000, -0.000010) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, -0.000005) 71 Ni ( 0.000000, 0.000000, -0.000079) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.296729 Potential: -536.562095 External: +0.000000 XC: -381.474657 Entropy (-ST): -0.478410 Local: +23.422602 -------------------------- Free energy: -516.795830 Extrapolated: -516.556625 Dipole-layer corrected work functions: 5.694723, 6.447110 eV Spin contamination: 0.000095 electrons Fermi level: -6.07092 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13193 0.25737 -6.13193 0.25737 0 338 -6.09357 0.20379 -6.09357 0.20379 0 339 -6.01157 0.07794 -6.01157 0.07794 0 340 -6.00613 0.07163 -6.00613 0.07163 1 337 -6.10136 0.21590 -6.10136 0.21590 1 338 -6.07346 0.17090 -6.07346 0.17090 1 339 -6.05995 0.14846 -6.05996 0.14847 1 340 -6.03546 0.10992 -6.03546 0.10992 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00012 -0.00869 -0.30683 1 O 0.00019 -0.01092 0.55281 2 O -0.46222 -0.00669 -0.68985 3 O 0.46219 -0.00685 -0.68962 4 O 0.00068 0.05065 0.00902 5 O 0.00103 0.01790 0.37656 6 O 0.04214 0.00461 -0.05809 7 O -0.04237 0.00474 -0.05801 8 O 0.00020 0.05186 -0.06743 9 O -0.01252 0.00969 0.07541 10 O -0.00963 -0.00005 0.03543 11 O 0.01293 -0.00226 0.03939 12 O 0.00205 -0.02346 -0.00660 13 O 0.00424 0.01263 0.03648 14 O -0.00008 0.01385 -0.35433 15 O 0.00025 0.02424 0.51195 16 O -0.44810 -0.00377 -0.68403 17 O 0.44832 -0.00374 -0.68407 18 O 0.00026 0.01590 -0.06982 19 O 0.00342 -0.14964 0.62297 20 O -0.04141 -0.00333 -0.00488 21 O 0.04072 -0.00357 -0.00565 22 O 0.01398 0.04421 0.06378 23 O 0.00504 0.00585 -0.09188 24 O 0.00515 0.00192 0.00416 25 O -0.01070 -0.00378 0.00407 26 O -0.00336 0.07183 0.06097 27 O 0.01085 -0.00444 0.06236 28 O 0.00860 -0.00112 0.06010 29 O 0.00001 -0.00179 -0.34358 30 O 0.00020 0.00475 0.53474 31 O -0.45708 0.00732 -0.67764 32 O 0.45687 0.00723 -0.67775 33 O 0.00009 -0.00299 -0.01218 34 O 0.00363 0.14807 0.62975 35 O 0.03394 -0.00081 -0.06194 36 O -0.03404 -0.00071 -0.06159 37 O 0.00341 0.03941 0.02679 38 O 0.00161 0.06565 0.02613 39 O 0.00623 0.00741 0.00006 40 O -0.00007 0.00923 0.00954 41 O -0.02458 0.11550 -0.02777 42 O 0.01395 0.00064 0.00451 43 O -0.00983 0.00816 0.04824 44 O 0.00012 -0.00586 1.39659 45 O -0.00013 0.00485 1.36885 46 O 0.00018 0.00790 1.37994 47 Ru 0.00007 0.00594 1.69073 48 Ru 0.00008 0.03286 -2.36041 49 Ru -0.00028 -0.00047 -0.03356 50 Ru 0.00005 0.02856 -0.27670 51 Ru 0.00219 -0.03328 -0.02678 52 Ru -0.00010 0.01810 0.04515 53 Ru 0.01369 -0.04368 -0.06723 54 Ru -0.00588 -0.08003 -0.01978 55 Ru -0.00002 0.00275 1.72001 56 Ru -0.00047 0.00542 -2.32547 57 Ru -0.00047 -0.08975 0.12589 58 Ru -0.00020 -0.00079 -0.37009 59 Ru 0.00255 0.03644 -0.02469 60 Ru -0.00449 0.07718 0.12506 61 Ru 0.00174 0.00990 -0.19798 62 Ru -0.00011 -0.00366 1.70572 63 Ru 0.00016 -0.04954 -2.37418 64 Ru -0.00060 0.06649 0.09510 65 Ru -0.00046 -0.03924 -0.27250 66 Ru 0.00052 -0.03322 0.00500 67 Ru 0.00278 -0.05822 -0.01298 68 Ru 0.00609 -0.08962 -0.02738 69 O -0.00107 0.04481 0.02375 70 Ni -0.00100 -0.01429 -0.00881 71 Ni -0.00103 0.03102 -0.00369 72 O -0.03033 0.04173 0.06089 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197355 -0.009046 20.149283 ( 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 0.000896 0.005688 23.392811 ( 0.0000, 0.0000, 0.0000) 9 O 3.201508 0.007334 22.787348 ( 0.0000, 0.0000, 0.0000) 10 O 1.239869 1.541615 21.435070 ( 0.0000, 0.0000, 0.0000) 11 O 5.155729 1.542300 21.434781 ( 0.0000, 0.0000, 0.0000) 12 O 0.001670 0.017766 25.760458 ( 0.0000, 0.0000, 0.0000) 13 O 4.416009 1.606353 24.694197 ( 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 3.197317 3.096516 20.157587 ( 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 0.001430 3.094304 23.389908 ( 0.0000, 0.0000, 0.0000) 23 O 3.198177 3.111131 22.595210 ( 0.0000, 0.0000, 0.0000) 24 O 1.249316 4.662952 21.401415 ( 0.0000, 0.0000, 0.0000) 25 O 5.146243 4.661712 21.398841 ( 0.0000, 0.0000, 0.0000) 26 O 0.003131 3.100724 25.905109 ( 0.0000, 0.0000, 0.0000) 27 O 4.393782 4.674961 24.803317 ( 0.0000, 0.0000, 0.0000) 28 O 2.004605 4.674336 24.797068 ( 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 3.197134 6.252264 20.156355 ( 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 -0.003816 6.245981 23.370872 ( 0.0000, 0.0000, 0.0000) 38 O 3.200533 6.236878 22.584442 ( 0.0000, 0.0000, 0.0000) 39 O 1.236268 7.787679 21.433957 ( 0.0000, 0.0000, 0.0000) 40 O 5.159316 7.788096 21.432233 ( 0.0000, 0.0000, 0.0000) 41 O 0.001026 6.295504 25.887916 ( 0.0000, 0.0000, 0.0000) 42 O 4.413014 7.732939 24.709834 ( 0.0000, 0.0000, 0.0000) 43 O 1.981649 7.732168 24.704576 ( 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 0.000123 0.004779 21.468513 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198100 1.503826 21.435324 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196945 -0.050564 24.903274 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003610 1.656539 24.781446 ( 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 0.000162 3.108937 21.458216 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198506 4.677417 21.365911 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198946 3.180103 24.475662 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000349 6.216671 21.452748 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197176 7.810281 21.460804 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000429 7.715009 24.748883 ( 0.0000, 0.0000, 0.0000) 69 O 3.188103 0.052365 26.578095 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198791 6.193684 24.558549 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000025 4.684302 24.657243 ( 0.0000, 0.0000, 1.1000) 72 O 1.977099 1.608188 24.693655 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:27:57 -1.66 +inf -517.014979 3 1 -0.0001 iter: 2 09:28:55 -2.26 -2.22 -522.534604 4 1 -0.0000 iter: 3 09:29:54 -2.71 -1.75 -516.601772 2 1 -0.0001 iter: 4 09:30:53 -3.34 -2.65 -516.550419 3 1 -0.0001 iter: 5 09:31:52 -3.91 -2.95 -516.542649 3 1 -0.0001 iter: 6 09:32:50 -4.02 -3.00 -516.536532 3 1 -0.0001 iter: 7 09:33:48 -4.76 -2.98 -516.534886 3 1 -0.0001 iter: 8 09:34:47 -4.86 -3.13 -516.531357 3 1 -0.0000 iter: 9 09:35:46 -4.92 -3.11 -516.529809 2 1 -0.0000 iter: 10 09:36:45 -4.95 -3.27 -516.528694 2 1 -0.0000 iter: 11 09:37:43 -4.93 -3.30 -516.530476 2 1 -0.0001 iter: 12 09:38:41 -5.25 -3.27 -516.527659 2 1 -0.0001 iter: 13 09:39:40 -5.14 -3.38 -516.528355 2 1 -0.0001 iter: 14 09:40:38 -4.85 -3.42 -516.527709 2 1 -0.0001 iter: 15 09:41:37 -4.85 -3.55 -516.529246 2 1 -0.0001 iter: 16 09:42:36 -5.18 -3.45 -516.526933 2 1 -0.0001 iter: 17 09:43:35 -5.34 -3.49 -516.527605 2 1 -0.0001 iter: 18 09:44:33 -5.27 -3.69 -516.527484 2 1 -0.0001 iter: 19 09:45:32 -5.51 -3.73 -516.528010 2 1 -0.0001 iter: 20 09:46:31 -6.01 -3.66 -516.527031 2 1 -0.0001 iter: 21 09:47:30 -6.35 -3.69 -516.527433 2 1 -0.0001 iter: 22 09:48:28 -6.26 -3.77 -516.527220 2 1 -0.0001 iter: 23 09:49:27 -6.24 -3.82 -516.527276 2 1 -0.0001 iter: 24 09:50:25 -6.43 -3.84 -516.526764 2 1 -0.0001 iter: 25 09:51:25 -6.53 -3.75 -516.527171 2 1 -0.0001 iter: 26 09:52:23 -6.31 -3.89 -516.526920 2 1 -0.0001 iter: 27 09:53:22 -5.97 -3.95 -516.526883 2 1 -0.0001 iter: 28 09:54:20 -5.85 -4.03 -516.526446 2 1 -0.0001 iter: 29 09:55:19 -6.24 -3.87 -516.526929 2 1 -0.0001 iter: 30 09:56:18 -6.18 -4.07 -516.526642 2 1 -0.0001 Converged after 30 iterations. Dipole moment: (-60.063952, -51.322959, -0.234050) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000075) 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, -0.000005) 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, -0.000005) 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, 0.000008) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 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, 0.000002) 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, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000018) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 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, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000013) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 Ru ( 0.000000, 0.000000, -0.000011) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000076) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.126366 Potential: -538.174268 External: +0.000000 XC: -381.637389 Entropy (-ST): -0.474620 Local: +23.395958 -------------------------- Free energy: -516.763952 Extrapolated: -516.526642 Dipole-layer corrected work functions: 5.696715, 6.406801 eV Spin contamination: 0.000076 electrons Fermi level: -6.05176 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11430 0.25915 -6.11430 0.25915 0 338 -6.07657 0.20719 -6.07657 0.20718 0 339 -5.99039 0.07555 -5.99040 0.07556 0 340 -5.98680 0.07143 -5.98680 0.07143 1 337 -6.08180 0.21529 -6.08180 0.21529 1 338 -6.05413 0.17062 -6.05413 0.17062 1 339 -6.03983 0.14689 -6.03984 0.14690 1 340 -6.01575 0.10913 -6.01575 0.10913 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 -0.00122 -0.30542 1 O 0.00007 -0.00439 0.55187 2 O -0.46125 -0.00720 -0.69363 3 O 0.46109 -0.00748 -0.69325 4 O 0.00259 -0.08819 0.05140 5 O 0.00143 0.02031 0.50398 6 O 0.04377 0.00696 -0.06228 7 O -0.04448 0.00703 -0.06272 8 O -0.01685 -0.05450 0.04058 9 O -0.03626 -0.02136 -0.13690 10 O 0.01970 0.04548 -0.02470 11 O -0.00984 0.03915 -0.03135 12 O -0.00509 0.15362 0.07080 13 O 0.07700 -0.00474 0.06993 14 O -0.00024 0.00975 -0.35198 15 O 0.00011 0.02220 0.49497 16 O -0.44620 -0.00274 -0.68998 17 O 0.44657 -0.00280 -0.68989 18 O 0.00255 -0.05799 -0.11141 19 O 0.00134 -0.15043 0.69735 20 O -0.04223 -0.00274 0.00090 21 O 0.04157 -0.00283 -0.00019 22 O -0.01945 -0.01137 -0.17721 23 O 0.00136 0.05258 0.70746 24 O -0.01428 0.02975 0.02057 25 O 0.02591 0.03318 0.02535 26 O 0.00189 -0.05047 0.05226 27 O 0.08681 0.14497 -0.01444 28 O -0.12793 0.16391 -0.00428 29 O 0.00014 -0.00350 -0.34283 30 O 0.00045 0.00261 0.53510 31 O -0.45498 0.00676 -0.68281 32 O 0.45488 0.00672 -0.68288 33 O 0.00335 -0.03688 0.13502 34 O 0.00232 0.14223 0.62685 35 O 0.04368 0.00403 -0.07281 36 O -0.04359 0.00394 -0.07219 37 O 0.01429 -0.05931 0.06394 38 O -0.01783 -0.16786 -0.32330 39 O -0.04085 -0.01568 0.03133 40 O 0.02131 -0.01387 0.03261 41 O 0.00850 -0.26681 0.12232 42 O -0.13754 0.07343 0.04824 43 O 0.13990 0.06581 0.02912 44 O -0.00004 -0.00647 1.39756 45 O -0.00027 0.00062 1.37200 46 O -0.00006 0.00767 1.37580 47 Ru 0.00000 0.00684 1.68288 48 Ru 0.00029 0.03882 -2.37174 49 Ru -0.00030 -0.01155 -0.04951 50 Ru 0.00148 0.00966 -0.24695 51 Ru -0.00179 -0.05694 -0.16013 52 Ru -0.00477 -0.11424 -0.01036 53 Ru 0.01306 -0.13380 -0.81494 54 Ru -0.05637 -0.24503 -0.06768 55 Ru -0.00010 0.00284 1.71362 56 Ru -0.00042 0.00458 -2.33460 57 Ru -0.00062 -0.09080 0.09397 58 Ru 0.00058 -0.00940 -0.35570 59 Ru 0.00455 0.01332 -0.05745 60 Ru -0.01405 0.24526 0.23428 61 Ru -0.00601 -0.06237 -0.36186 62 Ru -0.00013 -0.00496 1.69802 63 Ru 0.00026 -0.05472 -2.39117 64 Ru -0.00169 0.10082 0.04487 65 Ru -0.00003 -0.01545 -0.25560 66 Ru 0.00134 0.01061 -0.04171 67 Ru 0.01645 0.05563 -0.01443 68 Ru 0.00523 0.20582 -0.17724 69 O -0.01551 0.04644 0.81688 70 Ni -0.00750 -0.12738 -0.00578 71 Ni 0.00777 0.03165 0.11794 72 O 0.03678 -0.03098 0.02989 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197498 -0.010311 20.151885 ( 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 -0.000416 -0.002890 23.389102 ( 0.0000, 0.0000, 0.0000) 9 O 3.201705 0.005325 22.778386 ( 0.0000, 0.0000, 0.0000) 10 O 1.241792 1.540926 21.428938 ( 0.0000, 0.0000, 0.0000) 11 O 5.153812 1.541396 21.427703 ( 0.0000, 0.0000, 0.0000) 12 O 0.000782 0.019917 25.759097 ( 0.0000, 0.0000, 0.0000) 13 O 4.416586 1.605461 24.695118 ( 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 3.197386 3.096343 20.157528 ( 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 -0.000998 3.086410 23.378262 ( 0.0000, 0.0000, 0.0000) 23 O 3.198041 3.110924 22.630375 ( 0.0000, 0.0000, 0.0000) 24 O 1.248266 4.663272 21.405386 ( 0.0000, 0.0000, 0.0000) 25 O 5.147794 4.662723 21.402839 ( 0.0000, 0.0000, 0.0000) 26 O 0.003196 3.081696 25.897514 ( 0.0000, 0.0000, 0.0000) 27 O 4.397766 4.684832 24.796059 ( 0.0000, 0.0000, 0.0000) 28 O 1.998093 4.684602 24.789911 ( 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 3.197293 6.246760 20.161883 ( 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 -0.003158 6.240336 23.372841 ( 0.0000, 0.0000, 0.0000) 38 O 3.200240 6.230324 22.574039 ( 0.0000, 0.0000, 0.0000) 39 O 1.235235 7.785512 21.434730 ( 0.0000, 0.0000, 0.0000) 40 O 5.160022 7.785678 21.432173 ( 0.0000, 0.0000, 0.0000) 41 O 0.004342 6.285380 25.889839 ( 0.0000, 0.0000, 0.0000) 42 O 4.409879 7.735617 24.708590 ( 0.0000, 0.0000, 0.0000) 43 O 1.984084 7.734414 24.696150 ( 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 -0.000073 0.002000 21.456048 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197968 1.504366 21.440012 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195818 -0.048910 24.892241 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000651 1.639608 24.764773 ( 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 0.000167 3.107816 21.451345 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198279 4.676966 21.379433 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197679 3.182961 24.491245 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000015 6.215818 21.454242 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197779 7.810010 21.457524 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000901 7.712383 24.744902 ( 0.0000, 0.0000, 0.0000) 69 O 3.186402 0.049372 26.587485 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198128 6.193707 24.549183 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000012 4.678284 24.662808 ( 0.0000, 0.0000, 1.1000) 72 O 1.977610 1.605243 24.689101 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:58:52 -1.82 +inf -516.983270 3 1 -0.0000 iter: 2 09:59:51 -2.40 -2.28 -521.636472 3 1 -0.0002 iter: 3 10:00:51 -2.93 -1.71 -516.612116 3 1 -0.0001 iter: 4 10:01:50 -3.59 -2.71 -516.584119 3 1 -0.0001 iter: 5 10:02:48 -3.85 -2.87 -516.570907 3 1 -0.0001 iter: 6 10:03:47 -4.44 -3.08 -516.582165 3 1 -0.0001 iter: 7 10:04:46 -4.43 -2.82 -516.573706 3 1 -0.0001 iter: 8 10:05:45 -4.66 -3.00 -516.564072 3 1 -0.0001 iter: 9 10:06:44 -4.91 -3.20 -516.562227 2 1 -0.0001 iter: 10 10:07:44 -4.91 -3.27 -516.559683 2 1 -0.0001 iter: 11 10:08:43 -5.25 -3.39 -516.562849 2 1 -0.0001 iter: 12 10:09:42 -5.11 -3.25 -516.558880 2 1 -0.0001 iter: 13 10:10:41 -5.13 -3.41 -516.558629 2 1 -0.0001 iter: 14 10:11:40 -5.00 -3.52 -516.558055 2 1 -0.0001 iter: 15 10:12:39 -5.03 -3.49 -516.558869 2 1 -0.0001 iter: 16 10:13:37 -5.35 -3.62 -516.557993 2 1 -0.0001 iter: 17 10:14:36 -5.37 -3.60 -516.558183 2 1 -0.0001 iter: 18 10:15:36 -5.39 -3.71 -516.558131 2 1 -0.0001 iter: 19 10:16:35 -5.68 -3.68 -516.559272 2 1 -0.0001 iter: 20 10:17:34 -6.11 -3.68 -516.558303 2 1 -0.0001 iter: 21 10:18:32 -6.28 -3.78 -516.558437 2 1 -0.0001 iter: 22 10:19:31 -6.29 -3.85 -516.558376 2 1 -0.0001 iter: 23 10:20:30 -6.37 -3.86 -516.558763 2 1 -0.0001 iter: 24 10:21:29 -6.87 -3.84 -516.558264 2 1 -0.0001 iter: 25 10:22:28 -6.59 -3.86 -516.558459 2 1 -0.0001 iter: 26 10:23:27 -6.26 -3.97 -516.558447 2 1 -0.0001 iter: 27 10:24:25 -6.01 -4.00 -516.558867 2 1 -0.0001 iter: 28 10:25:24 -6.41 -3.87 -516.558021 2 1 -0.0001 iter: 29 10:26:23 -6.11 -3.86 -516.558364 2 1 -0.0001 iter: 30 10:27:23 -5.87 -4.12 -516.558387 2 1 -0.0001 iter: 31 10:28:22 -5.96 -4.12 -516.558574 2 1 -0.0001 iter: 32 10:29:20 -6.51 -4.02 -516.557861 2 1 -0.0001 Converged after 32 iterations. Dipole moment: (-59.889785, -50.317441, -0.247026) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000067) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000007) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000007) 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, 0.000012) 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, -0.000007) 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, 0.000004) 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, 0.000002) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000006) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, 0.000021) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000009) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000006) 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, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000016) 67 Ru ( 0.000000, 0.000000, -0.000008) 68 Ru ( 0.000000, 0.000000, -0.000012) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000006) 71 Ni ( 0.000000, 0.000000, -0.000096) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.049847 Potential: -536.363626 External: +0.000000 XC: -381.432322 Entropy (-ST): -0.478979 Local: +23.427729 -------------------------- Free energy: -516.797350 Extrapolated: -516.557861 Dipole-layer corrected work functions: 5.699415, 6.448870 eV Spin contamination: 0.000112 electrons Fermi level: -6.07414 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13315 0.25500 -6.13315 0.25499 0 338 -6.09813 0.20589 -6.09813 0.20589 0 339 -6.01454 0.07764 -6.01455 0.07764 0 340 -6.00821 0.07035 -6.00821 0.07035 1 337 -6.10617 0.21829 -6.10617 0.21829 1 338 -6.07451 0.16728 -6.07451 0.16728 1 339 -6.06381 0.14950 -6.06381 0.14951 1 340 -6.03893 0.11029 -6.03893 0.11029 Gap: 0.010 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00007 -0.00983 -0.31468 1 O 0.00019 -0.00936 0.54866 2 O -0.46371 -0.00692 -0.69520 3 O 0.46370 -0.00706 -0.69492 4 O 0.00169 0.03023 0.01029 5 O 0.00059 0.01893 0.39239 6 O 0.04325 0.00432 -0.05980 7 O -0.04349 0.00457 -0.06004 8 O -0.00500 -0.00946 -0.04219 9 O -0.01674 0.00447 0.04101 10 O -0.00705 -0.00137 0.01837 11 O 0.00782 -0.00232 0.02216 12 O -0.00385 -0.00930 -0.00559 13 O 0.00554 0.01592 0.01785 14 O -0.00007 0.01720 -0.36282 15 O 0.00020 0.02324 0.50831 16 O -0.44959 -0.00328 -0.68997 17 O 0.44980 -0.00324 -0.69001 18 O 0.00020 0.00565 -0.04386 19 O 0.00344 -0.15529 0.62902 20 O -0.03873 -0.00255 -0.01158 21 O 0.03816 -0.00290 -0.01230 22 O 0.00485 0.03438 0.02268 23 O 0.00586 -0.00390 -0.03130 24 O 0.00082 0.02104 0.02083 25 O -0.00337 0.01700 0.02180 26 O -0.00389 -0.01697 0.01754 27 O 0.00499 0.01718 0.01344 28 O 0.00249 0.02916 0.01308 29 O -0.00007 -0.00449 -0.35210 30 O 0.00026 0.00477 0.53500 31 O -0.45814 0.00700 -0.68281 32 O 0.45800 0.00689 -0.68290 33 O 0.00137 -0.00257 0.03043 34 O 0.00283 0.15040 0.63252 35 O 0.03609 0.00118 -0.06742 36 O -0.03598 0.00126 -0.06774 37 O 0.01087 0.00108 0.01967 38 O -0.00440 0.02799 -0.05822 39 O 0.00766 0.00041 -0.00591 40 O -0.00354 0.00134 0.00138 41 O -0.01586 -0.00316 -0.01676 42 O 0.00513 0.00674 -0.00186 43 O -0.00489 0.00387 0.03328 44 O 0.00010 -0.00424 1.38102 45 O -0.00013 0.00290 1.35152 46 O 0.00014 0.00716 1.36458 47 Ru 0.00010 0.00661 1.68752 48 Ru 0.00003 0.03313 -2.39455 49 Ru 0.00007 0.00101 -0.03215 50 Ru 0.00015 0.02629 -0.27047 51 Ru 0.00123 -0.01407 -0.07402 52 Ru 0.00097 0.00272 0.01093 53 Ru 0.01076 -0.01830 0.06071 54 Ru -0.01701 -0.06069 -0.05440 55 Ru -0.00002 0.00226 1.71758 56 Ru -0.00045 0.00890 -2.35690 57 Ru -0.00042 -0.08892 0.11604 58 Ru -0.00029 -0.00225 -0.37546 59 Ru 0.00063 0.02315 -0.03071 60 Ru -0.00492 0.08897 0.10366 61 Ru 0.00520 0.01829 -0.15567 62 Ru -0.00010 -0.00385 1.70417 63 Ru 0.00008 -0.05322 -2.40563 64 Ru -0.00052 0.06984 0.07954 65 Ru -0.00076 -0.03439 -0.27232 66 Ru 0.00048 -0.03057 -0.01851 67 Ru 0.00369 -0.03672 -0.04408 68 Ru 0.00791 -0.01400 -0.07459 69 O -0.00031 0.03596 -0.12082 70 Ni -0.00316 -0.02261 -0.01892 71 Ni -0.00024 0.01840 0.00194 72 O -0.00710 0.02887 0.03225 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197514 -0.009813 20.151992 ( 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 -0.000388 -0.002871 23.388789 ( 0.0000, 0.0000, 0.0000) 9 O 3.201487 0.005363 22.778603 ( 0.0000, 0.0000, 0.0000) 10 O 1.241785 1.540879 21.429054 ( 0.0000, 0.0000, 0.0000) 11 O 5.153823 1.541334 21.427882 ( 0.0000, 0.0000, 0.0000) 12 O 0.000752 0.019868 25.759111 ( 0.0000, 0.0000, 0.0000) 13 O 4.416781 1.605673 24.695117 ( 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 3.197390 3.096355 20.156858 ( 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 -0.000899 3.086664 23.378201 ( 0.0000, 0.0000, 0.0000) 23 O 3.198085 3.110968 22.631298 ( 0.0000, 0.0000, 0.0000) 24 O 1.248242 4.663530 21.405613 ( 0.0000, 0.0000, 0.0000) 25 O 5.147795 4.662926 21.403072 ( 0.0000, 0.0000, 0.0000) 26 O 0.003145 3.081423 25.897864 ( 0.0000, 0.0000, 0.0000) 27 O 4.398107 4.685157 24.795816 ( 0.0000, 0.0000, 0.0000) 28 O 1.997814 4.685038 24.789659 ( 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 3.197311 6.246724 20.162329 ( 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 -0.003032 6.240393 23.372964 ( 0.0000, 0.0000, 0.0000) 38 O 3.200168 6.230476 22.573056 ( 0.0000, 0.0000, 0.0000) 39 O 1.235341 7.785629 21.434638 ( 0.0000, 0.0000, 0.0000) 40 O 5.159936 7.785812 21.432198 ( 0.0000, 0.0000, 0.0000) 41 O 0.004150 6.285840 25.889794 ( 0.0000, 0.0000, 0.0000) 42 O 4.409980 7.735961 24.708690 ( 0.0000, 0.0000, 0.0000) 43 O 1.984010 7.734767 24.696795 ( 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 -0.000056 0.002015 21.454954 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197985 1.504808 21.440516 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195979 -0.048905 24.892665 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000538 1.639047 24.763570 ( 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 0.000167 3.108034 21.450866 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198224 4.677444 21.380964 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197763 3.183150 24.491339 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000033 6.215534 21.453899 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197806 7.809655 21.456742 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000784 7.712858 24.744119 ( 0.0000, 0.0000, 0.0000) 69 O 3.186430 0.050180 26.585841 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198102 6.193379 24.548774 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000007 4.678108 24.663184 ( 0.0000, 0.0000, 1.1000) 72 O 1.977605 1.605539 24.689335 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:31:54 -2.37 +inf -533.123517 3 1 -0.0001 iter: 2 10:32:53 -1.24 -1.54 -645.733349 36 1 +0.0000 iter: 3 10:33:52 -1.67 -1.17 -518.233651 36 1 -0.0001 iter: 4 10:34:51 -2.04 -1.98 -516.960224 3 1 -0.0000 iter: 5 10:35:50 -2.93 -2.35 -516.680628 3 1 -0.0000 iter: 6 10:36:48 -3.59 -2.63 -516.589540 3 1 -0.0000 iter: 7 10:37:47 -4.06 -2.98 -516.567251 2 1 -0.0000 iter: 8 10:38:46 -4.36 -3.23 -516.576644 3 1 -0.0000 iter: 9 10:39:45 -4.72 -3.09 -516.561646 2 1 -0.0000 iter: 10 10:40:44 -4.98 -3.45 -516.561107 2 1 -0.0000 iter: 11 10:41:42 -5.28 -3.51 -516.559813 2 1 -0.0000 iter: 12 10:42:41 -5.77 -3.57 -516.560877 2 1 -0.0000 iter: 13 10:43:40 -6.09 -3.56 -516.559696 2 1 +0.0000 iter: 14 10:44:39 -6.09 -3.65 -516.559814 2 1 -0.0000 iter: 15 10:45:37 -6.02 -3.71 -516.559407 2 1 -0.0000 iter: 16 10:46:36 -6.11 -3.77 -516.559847 2 1 -0.0000 iter: 17 10:47:35 -6.28 -3.79 -516.559014 2 1 -0.0000 iter: 18 10:48:34 -6.29 -3.86 -516.558954 2 1 -0.0000 iter: 19 10:49:33 -6.37 -3.98 -516.558634 2 1 -0.0000 iter: 20 10:50:32 -6.62 -4.00 -516.558854 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-59.887967, -50.409189, -0.251224) |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, -0.000003) 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, 0.000002) 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, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000006) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 Ru ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000039) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.088538 Potential: -537.341342 External: +0.000000 XC: -381.475875 Entropy (-ST): -0.477533 Local: +23.408591 -------------------------- Free energy: -516.797621 Extrapolated: -516.558854 Dipole-layer corrected work functions: 5.693186, 6.455378 eV Spin contamination: 0.000052 electrons Fermi level: -6.07428 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13562 0.25775 -6.13562 0.25775 0 338 -6.09705 0.20397 -6.09705 0.20397 0 339 -6.01363 0.07639 -6.01363 0.07639 0 340 -6.00940 0.07152 -6.00940 0.07152 1 337 -6.10517 0.21657 -6.10517 0.21657 1 338 -6.07679 0.17084 -6.07679 0.17084 1 339 -6.06315 0.14818 -6.06315 0.14819 1 340 -6.03865 0.10968 -6.03865 0.10968 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 -0.00816 -0.30307 1 O 0.00019 -0.01055 0.54918 2 O -0.46713 -0.00670 -0.68337 3 O 0.46712 -0.00686 -0.68311 4 O 0.00129 0.00340 0.03496 5 O 0.00095 0.01524 0.41368 6 O 0.03785 0.00397 -0.06107 7 O -0.03815 0.00406 -0.06118 8 O -0.00721 0.00057 0.00191 9 O -0.01424 0.00811 0.01382 10 O 0.00557 0.01451 0.00911 11 O -0.00376 0.01235 0.01003 12 O -0.00217 0.01964 -0.02236 13 O 0.00995 0.00404 0.01880 14 O -0.00008 0.01440 -0.35151 15 O 0.00015 0.02394 0.50594 16 O -0.45256 -0.00352 -0.67747 17 O 0.45277 -0.00351 -0.67748 18 O 0.00076 0.00159 0.00772 19 O 0.00310 -0.15137 0.64107 20 O -0.04589 -0.00180 -0.00688 21 O 0.04533 -0.00200 -0.00756 22 O 0.00086 -0.00454 -0.01938 23 O 0.00561 0.00616 0.07494 24 O -0.00453 0.01003 0.02492 25 O 0.00458 0.00870 0.02706 26 O -0.00033 -0.03296 -0.01105 27 O 0.01433 0.03535 0.00449 28 O -0.01711 0.04242 0.00409 29 O 0.00003 -0.00342 -0.34162 30 O 0.00030 0.00415 0.53515 31 O -0.46165 0.00695 -0.67096 32 O 0.46151 0.00685 -0.67105 33 O 0.00168 -0.00480 0.04949 34 O 0.00310 0.14792 0.62887 35 O 0.02961 0.00110 -0.06205 36 O -0.02961 0.00118 -0.06188 37 O 0.00828 0.00642 0.03190 38 O -0.00206 -0.01932 -0.02242 39 O -0.00662 -0.00270 -0.00212 40 O 0.00543 -0.00225 0.00510 41 O -0.01126 -0.03685 -0.01497 42 O -0.01951 0.00727 -0.01109 43 O 0.02269 0.00796 0.01695 44 O 0.00010 -0.00647 1.40371 45 O -0.00015 0.00417 1.37469 46 O 0.00014 0.00769 1.38605 47 Ru 0.00007 0.00644 1.69206 48 Ru 0.00004 0.03306 -2.35666 49 Ru -0.00022 0.00246 -0.03335 50 Ru 0.00026 0.02683 -0.27143 51 Ru 0.00178 -0.01132 -0.02184 52 Ru -0.00001 0.00250 0.01586 53 Ru 0.00786 -0.03769 0.00279 54 Ru -0.00825 0.00914 0.03505 55 Ru -0.00003 0.00226 1.72190 56 Ru -0.00042 0.00586 -2.32234 57 Ru -0.00027 -0.08808 0.11843 58 Ru -0.00034 -0.00236 -0.36860 59 Ru 0.00110 0.02249 -0.00315 60 Ru -0.00307 0.05622 0.03666 61 Ru 0.00289 -0.01379 -0.11826 62 Ru -0.00010 -0.00368 1.70773 63 Ru 0.00004 -0.04972 -2.36982 64 Ru -0.00074 0.06909 0.08733 65 Ru -0.00053 -0.03577 -0.27067 66 Ru -0.00094 -0.01395 -0.00009 67 Ru 0.00307 -0.00398 0.00635 68 Ru 0.00606 -0.02567 -0.03015 69 O -0.00573 0.03467 0.00519 70 Ni -0.00247 -0.01137 0.01811 71 Ni 0.00100 0.02774 0.00821 72 O 0.00857 0.00918 0.02020 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197559 -0.009126 20.152808 ( 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 -0.000515 -0.002948 23.388323 ( 0.0000, 0.0000, 0.0000) 9 O 3.201017 0.005485 22.778648 ( 0.0000, 0.0000, 0.0000) 10 O 1.242044 1.540972 21.428976 ( 0.0000, 0.0000, 0.0000) 11 O 5.153596 1.541358 21.427835 ( 0.0000, 0.0000, 0.0000) 12 O 0.000647 0.020165 25.758624 ( 0.0000, 0.0000, 0.0000) 13 O 4.417149 1.606029 24.695408 ( 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 3.197411 3.096332 20.156002 ( 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 -0.000886 3.086313 23.377123 ( 0.0000, 0.0000, 0.0000) 23 O 3.198201 3.111217 22.635291 ( 0.0000, 0.0000, 0.0000) 24 O 1.248056 4.664003 21.406467 ( 0.0000, 0.0000, 0.0000) 25 O 5.147986 4.663355 21.403970 ( 0.0000, 0.0000, 0.0000) 26 O 0.003082 3.079700 25.897685 ( 0.0000, 0.0000, 0.0000) 27 O 4.399137 4.686760 24.795172 ( 0.0000, 0.0000, 0.0000) 28 O 1.996711 4.686863 24.788991 ( 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 3.197367 6.246407 20.163938 ( 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 -0.002723 6.240232 23.373737 ( 0.0000, 0.0000, 0.0000) 38 O 3.200060 6.229927 22.571299 ( 0.0000, 0.0000, 0.0000) 39 O 1.235316 7.785713 21.434580 ( 0.0000, 0.0000, 0.0000) 40 O 5.159950 7.785905 21.432352 ( 0.0000, 0.0000, 0.0000) 41 O 0.003930 6.285802 25.889678 ( 0.0000, 0.0000, 0.0000) 42 O 4.409672 7.736696 24.708513 ( 0.0000, 0.0000, 0.0000) 43 O 1.984358 7.735561 24.697368 ( 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 -0.000020 0.001868 21.452861 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197994 1.505622 21.441947 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196219 -0.049224 24.892484 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000230 1.637951 24.761775 ( 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 0.000177 3.108539 21.449922 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198116 4.678120 21.383899 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197830 3.183347 24.491968 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000067 6.215067 21.453655 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197893 7.809371 21.455846 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000580 7.712993 24.742857 ( 0.0000, 0.0000, 0.0000) 69 O 3.186276 0.051573 26.584545 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198007 6.192937 24.548115 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000026 4.677828 24.664156 ( 0.0000, 0.0000, 1.1000) 72 O 1.977813 1.605963 24.689618 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:53:05 -3.43 +inf -516.998512 3 1 -0.0000 iter: 2 10:54:04 -2.59 -2.25 -524.369568 3 1 -0.0000 iter: 3 10:55:02 -2.80 -1.70 -516.661414 3 1 -0.0000 iter: 4 10:56:01 -3.40 -2.63 -516.573145 3 1 -0.0000 iter: 5 10:57:00 -3.80 -3.13 -516.560714 3 1 -0.0000 iter: 6 10:57:59 -4.63 -3.60 -516.562696 2 1 -0.0000 iter: 7 10:58:58 -4.86 -3.47 -516.559297 3 1 -0.0000 iter: 8 10:59:56 -5.35 -3.69 -516.559049 2 1 -0.0000 iter: 9 11:00:55 -5.55 -3.83 -516.558760 2 1 -0.0000 iter: 10 11:01:53 -5.82 -3.90 -516.559648 2 1 -0.0000 iter: 11 11:02:52 -6.39 -3.87 -516.558914 2 1 -0.0000 iter: 12 11:03:51 -6.59 -4.09 -516.559045 2 1 -0.0000 Converged after 12 iterations. Dipole moment: (-59.872401, -50.548989, -0.249759) |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, -0.000000) 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, -0.000003) 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, 0.000004) 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, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000006) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000011) 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, 0.000008) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000050) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.700421 Potential: -536.930740 External: +0.000000 XC: -381.504362 Entropy (-ST): -0.477994 Local: +23.414633 -------------------------- Free energy: -516.798042 Extrapolated: -516.559045 Dipole-layer corrected work functions: 5.696812, 6.454558 eV Spin contamination: 0.000068 electrons Fermi level: -6.07568 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13681 0.25750 -6.13681 0.25750 0 338 -6.09795 0.20317 -6.09795 0.20317 0 339 -6.01499 0.07634 -6.01499 0.07634 0 340 -6.01062 0.07131 -6.01062 0.07131 1 337 -6.10698 0.21718 -6.10697 0.21718 1 338 -6.07803 0.17058 -6.07803 0.17058 1 339 -6.06491 0.14878 -6.06492 0.14879 1 340 -6.04020 0.10988 -6.04020 0.10988 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 -0.00738 -0.31028 1 O 0.00020 -0.01154 0.55282 2 O -0.46112 -0.00660 -0.69787 3 O 0.46114 -0.00673 -0.69764 4 O 0.00165 0.00370 0.04531 5 O 0.00106 0.01538 0.44157 6 O 0.04300 0.00434 -0.06179 7 O -0.04327 0.00434 -0.06184 8 O -0.00694 0.00803 0.01537 9 O -0.02043 0.03260 0.01737 10 O 0.01444 0.01856 -0.00741 11 O -0.01179 0.01547 -0.00592 12 O -0.00252 0.03780 -0.02415 13 O 0.02000 0.01585 0.02407 14 O -0.00005 0.01110 -0.35652 15 O 0.00016 0.02330 0.50427 16 O -0.44693 -0.00392 -0.69233 17 O 0.44713 -0.00391 -0.69235 18 O 0.00127 -0.02029 -0.01154 19 O 0.00287 -0.14874 0.65189 20 O -0.04073 -0.00198 -0.00642 21 O 0.04019 -0.00211 -0.00696 22 O 0.00027 -0.02341 -0.04806 23 O 0.00733 0.01147 0.12884 24 O -0.01474 0.02297 0.02844 25 O 0.01699 0.02177 0.03210 26 O -0.00095 -0.04815 0.00005 27 O 0.01820 0.07528 0.01509 28 O -0.02155 0.09069 0.01285 29 O 0.00013 -0.00088 -0.34542 30 O 0.00033 0.00473 0.54550 31 O -0.45612 0.00724 -0.68561 32 O 0.45599 0.00715 -0.68570 33 O 0.00210 0.01177 0.07760 34 O 0.00291 0.14614 0.63572 35 O 0.03399 0.00114 -0.05978 36 O -0.03402 0.00129 -0.05953 37 O 0.01160 0.01944 0.03492 38 O -0.00265 -0.06951 -0.08464 39 O -0.00533 0.00174 -0.01625 40 O 0.00282 0.00081 -0.00547 41 O -0.01332 -0.04290 -0.00794 42 O -0.02706 0.01845 -0.02137 43 O 0.02613 0.01876 0.01919 44 O 0.00012 -0.00802 1.41043 45 O -0.00015 0.00418 1.38238 46 O 0.00013 0.00912 1.39285 47 Ru 0.00005 0.00639 1.67475 48 Ru 0.00003 0.03551 -2.37248 49 Ru -0.00024 0.00769 -0.02538 50 Ru 0.00016 0.03366 -0.27844 51 Ru 0.00105 -0.00020 -0.00367 52 Ru -0.00148 -0.01923 -0.02185 53 Ru 0.00132 -0.03316 -0.00575 54 Ru 0.00022 0.04668 0.07815 55 Ru -0.00002 0.00247 1.70359 56 Ru -0.00039 0.00382 -2.33808 57 Ru -0.00007 -0.09013 0.13783 58 Ru -0.00043 -0.00128 -0.37477 59 Ru 0.00097 0.00288 0.00180 60 Ru -0.00046 0.04617 -0.05389 61 Ru 0.00166 -0.01770 -0.10016 62 Ru -0.00011 -0.00376 1.68857 63 Ru -0.00005 -0.04968 -2.38417 64 Ru -0.00069 0.06679 0.09236 65 Ru -0.00046 -0.04363 -0.27805 66 Ru 0.00107 0.00383 -0.00623 67 Ru -0.00060 0.00200 0.00723 68 Ru 0.00442 -0.03228 0.00547 69 O -0.00809 0.05790 0.01639 70 Ni -0.00186 0.00405 0.01404 71 Ni 0.00154 0.03871 0.00019 72 O 0.01754 0.02746 0.02332 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197944 -0.002177 20.160862 ( 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 -0.001727 -0.004451 23.383590 ( 0.0000, 0.0000, 0.0000) 9 O 3.196986 0.004919 22.777582 ( 0.0000, 0.0000, 0.0000) 10 O 1.244197 1.542153 21.429002 ( 0.0000, 0.0000, 0.0000) 11 O 5.151701 1.541938 21.428164 ( 0.0000, 0.0000, 0.0000) 12 O -0.000218 0.021903 25.753485 ( 0.0000, 0.0000, 0.0000) 13 O 4.420081 1.608450 24.698682 ( 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 3.197597 3.097454 20.151056 ( 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 -0.000716 3.082531 23.366386 ( 0.0000, 0.0000, 0.0000) 23 O 3.199415 3.113166 22.675225 ( 0.0000, 0.0000, 0.0000) 24 O 1.246912 4.667129 21.414827 ( 0.0000, 0.0000, 0.0000) 25 O 5.149069 4.666066 21.412730 ( 0.0000, 0.0000, 0.0000) 26 O 0.002709 3.063164 25.893582 ( 0.0000, 0.0000, 0.0000) 27 O 4.408901 4.700305 24.788102 ( 0.0000, 0.0000, 0.0000) 28 O 1.985894 4.701893 24.781777 ( 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 3.197874 6.241307 20.178001 ( 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 -0.000070 6.237598 23.381363 ( 0.0000, 0.0000, 0.0000) 38 O 3.199027 6.227002 22.557585 ( 0.0000, 0.0000, 0.0000) 39 O 1.234830 7.786109 21.433933 ( 0.0000, 0.0000, 0.0000) 40 O 5.160315 7.786466 21.433650 ( 0.0000, 0.0000, 0.0000) 41 O 0.002068 6.286346 25.889101 ( 0.0000, 0.0000, 0.0000) 42 O 4.407160 7.743227 24.707521 ( 0.0000, 0.0000, 0.0000) 43 O 1.987688 7.743048 24.702759 ( 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 0.000377 0.000193 21.431606 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198241 1.516647 21.459327 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199059 -0.053048 24.891213 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002728 1.626855 24.741310 ( 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 0.000231 3.114752 21.440331 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197001 4.683512 21.417264 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198706 3.185533 24.501161 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000657 6.209260 21.451152 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198874 7.806045 21.446435 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001551 7.714126 24.730176 ( 0.0000, 0.0000, 0.0000) 69 O 3.184818 0.064875 26.571384 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197067 6.188426 24.541769 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000362 4.672789 24.674125 ( 0.0000, 0.0000, 1.1000) 72 O 1.979987 1.608308 24.692805 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:06:24 -1.58 +inf -517.677270 4 1 +0.0000 iter: 2 11:07:24 -1.95 -2.09 -533.360022 3 1 -0.0000 iter: 3 11:08:23 -2.35 -1.49 -516.705814 3 1 +0.0000 iter: 4 11:09:22 -3.26 -2.49 -516.603359 3 1 +0.0000 iter: 5 11:10:20 -3.65 -2.66 -516.526693 3 1 -0.0000 iter: 6 11:11:19 -3.90 -2.95 -516.515870 2 1 -0.0000 iter: 7 11:12:17 -4.23 -3.05 -516.511191 3 1 -0.0000 iter: 8 11:13:17 -4.47 -3.11 -516.508570 3 1 -0.0000 iter: 9 11:14:16 -4.77 -3.10 -516.520740 2 1 -0.0000 iter: 10 11:15:15 -4.91 -2.95 -516.506440 3 1 -0.0000 iter: 11 11:16:14 -4.78 -3.20 -516.505989 2 1 -0.0000 iter: 12 11:17:12 -4.79 -3.29 -516.505276 2 1 -0.0000 iter: 13 11:18:10 -4.99 -3.35 -516.507742 2 1 -0.0000 iter: 14 11:19:09 -5.21 -3.26 -516.504507 2 1 -0.0000 iter: 15 11:20:08 -5.08 -3.35 -516.504744 2 1 -0.0000 iter: 16 11:21:08 -4.80 -3.54 -516.504563 2 1 +0.0000 iter: 17 11:22:07 -4.94 -3.64 -516.505858 2 1 -0.0000 iter: 18 11:23:05 -5.47 -3.52 -516.504225 2 1 -0.0000 iter: 19 11:24:03 -5.67 -3.57 -516.504713 2 1 -0.0000 iter: 20 11:25:02 -5.61 -3.70 -516.504597 2 1 -0.0000 iter: 21 11:26:01 -5.87 -3.74 -516.504929 2 1 -0.0000 iter: 22 11:27:01 -6.44 -3.68 -516.504154 2 1 -0.0000 iter: 23 11:27:59 -6.47 -3.71 -516.504513 2 1 -0.0000 iter: 24 11:28:58 -6.26 -3.77 -516.504423 2 1 -0.0000 iter: 25 11:29:57 -6.20 -3.81 -516.504518 2 1 +0.0000 iter: 26 11:30:56 -6.56 -3.80 -516.503834 2 1 -0.0000 iter: 27 11:31:55 -6.29 -3.69 -516.504247 2 1 +0.0000 iter: 28 11:32:53 -5.99 -3.90 -516.504119 2 1 +0.0000 iter: 29 11:33:52 -5.89 -3.98 -516.504144 2 1 +0.0000 iter: 30 11:34:51 -5.93 -4.01 -516.503582 2 1 +0.0000 iter: 31 11:35:51 -6.26 -3.75 -516.503993 2 1 +0.0000 iter: 32 11:36:50 -6.23 -4.10 -516.503877 2 1 +0.0000 Converged after 32 iterations. Dipole moment: (-59.732688, -51.508749, -0.250011) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000019) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000004) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000004) 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, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000003) 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, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000006) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000013) 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, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000005) 71 Ni ( 0.000000, 0.000000, -0.000034) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.376443 Potential: -538.204178 External: +0.000000 XC: -381.860908 Entropy (-ST): -0.480127 Local: +23.424830 -------------------------- Free energy: -516.743941 Extrapolated: -516.503877 Dipole-layer corrected work functions: 5.696234, 6.454747 eV Spin contamination: 0.000058 electrons Fermi level: -6.07549 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13468 0.25521 -6.13468 0.25521 0 338 -6.09359 0.19651 -6.09359 0.19651 0 339 -6.01203 0.07313 -6.01203 0.07313 0 340 -6.01136 0.07236 -6.01135 0.07236 1 337 -6.10984 0.22177 -6.10984 0.22176 1 338 -6.07763 0.17023 -6.07763 0.17023 1 339 -6.06606 0.15100 -6.06606 0.15100 1 340 -6.04144 0.11201 -6.04144 0.11201 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.01324 -0.31524 1 O 0.00001 -0.02361 0.56115 2 O -0.46000 -0.00622 -0.69395 3 O 0.46028 -0.00595 -0.69397 4 O -0.00294 0.02545 -0.04163 5 O 0.00250 0.01394 0.27721 6 O 0.04204 -0.00123 -0.06274 7 O -0.04204 -0.00221 -0.06263 8 O 0.01230 -0.00908 -0.07735 9 O 0.03291 0.06035 -0.03726 10 O -0.05023 0.02350 -0.04465 11 O 0.05529 0.02555 -0.03913 12 O 0.00459 -0.03811 -0.09272 13 O -0.08954 -0.05483 -0.03675 14 O 0.00003 0.01219 -0.35962 15 O -0.00021 0.02101 0.54860 16 O -0.44689 -0.00473 -0.68724 17 O 0.44670 -0.00471 -0.68743 18 O -0.00003 0.13125 0.35482 19 O 0.00326 -0.14084 0.58879 20 O -0.03014 0.00552 -0.01781 21 O 0.03045 0.00592 -0.01609 22 O -0.00628 0.03793 0.06592 23 O 0.00223 -0.02035 -0.70404 24 O 0.03376 -0.01179 -0.02057 25 O -0.05840 -0.00376 -0.00522 26 O 0.00659 0.01328 -0.10447 27 O -0.21163 -0.22862 0.01779 28 O 0.21578 -0.26074 0.03893 29 O 0.00033 0.00191 -0.34510 30 O 0.00029 0.00648 0.56643 31 O -0.45631 0.00744 -0.67972 32 O 0.45647 0.00741 -0.67993 33 O -0.00234 -0.04636 -0.23896 34 O -0.00015 0.14232 0.62173 35 O 0.00968 0.00309 -0.03659 36 O -0.00976 0.00372 -0.03701 37 O -0.00908 -0.03609 -0.23380 38 O -0.00393 0.16289 0.46631 39 O 0.01148 -0.08811 -0.08316 40 O 0.00727 -0.09042 -0.09123 41 O -0.00094 0.08737 -0.07053 42 O 0.06876 -0.23312 -0.06126 43 O -0.04068 -0.22667 -0.05346 44 O 0.00036 -0.01339 1.39406 45 O 0.00001 0.00389 1.36511 46 O 0.00038 0.01347 1.38068 47 Ru -0.00005 0.00736 1.68776 48 Ru -0.00016 0.03913 -2.37418 49 Ru -0.00057 0.05881 0.04316 50 Ru -0.00060 0.06205 -0.32210 51 Ru -0.00198 0.09863 0.21609 52 Ru -0.01099 -0.06756 -0.13843 53 Ru -0.03606 0.10976 -0.36823 54 Ru 0.08550 0.19873 0.25860 55 Ru 0.00003 0.00199 1.71279 56 Ru -0.00014 0.00327 -2.34369 57 Ru 0.00111 -0.08363 0.16069 58 Ru -0.00099 0.00303 -0.39892 59 Ru 0.00079 -0.19750 0.12164 60 Ru 0.01817 -0.24483 -0.60264 61 Ru -0.00997 0.14040 0.50144 62 Ru -0.00000 -0.00362 1.69955 63 Ru -0.00072 -0.04651 -2.37215 64 Ru -0.00075 0.02874 0.15614 65 Ru -0.00028 -0.07321 -0.31554 66 Ru 0.01443 0.19839 0.12822 67 Ru -0.02717 0.16937 0.12243 68 Ru -0.00646 -0.08601 0.23575 69 O 0.01447 -0.00010 0.52068 70 Ni 0.00946 0.23434 0.02947 71 Ni 0.00429 0.07640 -0.11564 72 O -0.04349 -0.02613 -0.03207 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197584 -0.008411 20.153555 ( 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 -0.000762 -0.002840 23.387884 ( 0.0000, 0.0000, 0.0000) 9 O 3.200677 0.004856 22.778648 ( 0.0000, 0.0000, 0.0000) 10 O 1.242062 1.541375 21.429737 ( 0.0000, 0.0000, 0.0000) 11 O 5.153573 1.541745 21.428667 ( 0.0000, 0.0000, 0.0000) 12 O 0.000638 0.019767 25.757985 ( 0.0000, 0.0000, 0.0000) 13 O 4.417170 1.606197 24.696351 ( 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 3.197431 3.096630 20.156606 ( 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 -0.000829 3.086220 23.376369 ( 0.0000, 0.0000, 0.0000) 23 O 3.198481 3.111234 22.637638 ( 0.0000, 0.0000, 0.0000) 24 O 1.248168 4.663917 21.407291 ( 0.0000, 0.0000, 0.0000) 25 O 5.147807 4.663214 21.404902 ( 0.0000, 0.0000, 0.0000) 26 O 0.003156 3.079257 25.896038 ( 0.0000, 0.0000, 0.0000) 27 O 4.399745 4.687378 24.795117 ( 0.0000, 0.0000, 0.0000) 28 O 1.995974 4.687441 24.789003 ( 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 3.197413 6.245736 20.164957 ( 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 -0.002532 6.238925 23.374953 ( 0.0000, 0.0000, 0.0000) 38 O 3.199947 6.230833 22.571180 ( 0.0000, 0.0000, 0.0000) 39 O 1.235221 7.785795 21.434283 ( 0.0000, 0.0000, 0.0000) 40 O 5.160035 7.786012 21.432273 ( 0.0000, 0.0000, 0.0000) 41 O 0.003742 6.286625 25.889791 ( 0.0000, 0.0000, 0.0000) 42 O 4.409544 7.736996 24.708552 ( 0.0000, 0.0000, 0.0000) 43 O 1.984742 7.736169 24.698128 ( 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 0.000035 0.002032 21.450580 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198095 1.508056 21.444806 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196776 -0.050277 24.892536 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000103 1.637777 24.759329 ( 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 0.000137 3.109600 21.448893 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197989 4.677838 21.388237 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198110 3.184264 24.494079 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000271 6.214108 21.452990 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198012 7.809259 21.454489 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000223 7.713068 24.742078 ( 0.0000, 0.0000, 0.0000) 69 O 3.186140 0.052982 26.583269 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197905 6.192471 24.548231 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000134 4.676561 24.665152 ( 0.0000, 0.0000, 1.1000) 72 O 1.978240 1.605866 24.690667 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:39:23 -1.66 +inf -517.129669 3 1 +0.0000 iter: 2 11:40:21 -2.14 -2.19 -525.206940 3 1 -0.0000 iter: 3 11:41:20 -2.58 -1.67 -516.608995 3 1 +0.0000 iter: 4 11:42:19 -3.30 -2.76 -516.585470 3 1 +0.0000 iter: 5 11:43:18 -3.88 -2.94 -516.583960 2 1 +0.0000 iter: 6 11:44:17 -3.87 -2.90 -516.579618 2 1 +0.0000 iter: 7 11:45:16 -4.24 -2.84 -516.565540 3 1 +0.0000 iter: 8 11:46:15 -4.44 -3.13 -516.563040 2 1 +0.0001 iter: 9 11:47:14 -4.60 -3.17 -516.564424 2 1 +0.0001 iter: 10 11:48:13 -5.21 -3.16 -516.561348 2 1 +0.0001 iter: 11 11:49:12 -5.13 -3.25 -516.562476 2 1 +0.0001 iter: 12 11:50:11 -4.86 -3.23 -516.560348 2 1 +0.0001 iter: 13 11:51:10 -4.81 -3.35 -516.560552 2 1 +0.0000 iter: 14 11:52:09 -4.85 -3.36 -516.559170 2 1 +0.0000 iter: 15 11:53:08 -4.93 -3.26 -516.558583 2 1 +0.0000 iter: 16 11:54:07 -5.01 -3.61 -516.558216 2 1 +0.0000 iter: 17 11:55:06 -4.97 -3.60 -516.558565 2 1 +0.0000 iter: 18 11:56:05 -5.44 -3.70 -516.558192 2 1 +0.0000 iter: 19 11:57:03 -5.72 -3.53 -516.559051 2 1 -0.0000 iter: 20 11:58:02 -5.86 -3.67 -516.558660 2 1 -0.0000 iter: 21 11:59:01 -5.97 -3.75 -516.558777 2 1 +0.0000 iter: 22 12:00:00 -6.15 -3.76 -516.558343 2 1 +0.0000 iter: 23 12:00:59 -6.62 -3.71 -516.558603 2 1 +0.0000 iter: 24 12:01:58 -6.44 -3.81 -516.558335 2 1 +0.0000 iter: 25 12:02:56 -6.07 -3.79 -516.558346 2 1 +0.0000 iter: 26 12:03:55 -6.02 -3.88 -516.558064 2 1 -0.0000 iter: 27 12:04:54 -6.14 -3.81 -516.558640 2 1 +0.0000 iter: 28 12:05:53 -6.14 -3.89 -516.558257 2 1 +0.0000 iter: 29 12:06:52 -5.84 -4.06 -516.558308 2 1 -0.0000 iter: 30 12:07:51 -5.87 -4.08 -516.558004 2 1 -0.0000 iter: 31 12:08:49 -6.28 -4.06 -516.558296 2 1 -0.0000 Converged after 31 iterations. Dipole moment: (-59.863968, -50.562585, -0.250365) |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, -0.000002) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, 0.000000) 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, -0.000002) 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, 0.000003) 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, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000007) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000010) 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, 0.000006) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000034) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.586423 Potential: -536.817080 External: +0.000000 XC: -381.509298 Entropy (-ST): -0.478001 Local: +23.420659 -------------------------- Free energy: -516.797297 Extrapolated: -516.558296 Dipole-layer corrected work functions: 5.695544, 6.455131 eV Spin contamination: 0.000057 electrons Fermi level: -6.07534 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13670 0.25778 -6.13670 0.25778 0 338 -6.09678 0.20186 -6.09677 0.20186 0 339 -6.01399 0.07557 -6.01399 0.07557 0 340 -6.01058 0.07167 -6.01059 0.07167 1 337 -6.10672 0.21732 -6.10672 0.21732 1 338 -6.07798 0.17107 -6.07798 0.17107 1 339 -6.06445 0.14858 -6.06445 0.14859 1 340 -6.04004 0.11016 -6.04003 0.11016 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00526 -0.30073 1 O 0.00021 -0.01205 0.55733 2 O -0.45921 -0.00649 -0.69189 3 O 0.45923 -0.00668 -0.69172 4 O 0.00209 -0.00845 0.04804 5 O 0.00105 0.01589 0.43258 6 O 0.04468 0.00203 -0.06505 7 O -0.04492 0.00207 -0.06508 8 O -0.00146 0.00521 0.00722 9 O -0.01483 0.03238 0.02406 10 O 0.01057 0.03903 -0.00401 11 O -0.00781 0.03493 -0.00316 12 O -0.00150 0.03793 -0.02841 13 O 0.02458 0.01454 0.00917 14 O 0.00001 0.00832 -0.35036 15 O 0.00008 0.02265 0.51694 16 O -0.44546 -0.00413 -0.68684 17 O 0.44565 -0.00415 -0.68688 18 O 0.00156 0.00442 0.06885 19 O 0.00262 -0.14276 0.65394 20 O -0.04373 -0.00037 0.00086 21 O 0.04332 -0.00054 0.00028 22 O 0.00218 -0.02570 -0.03818 23 O 0.00501 0.00692 0.07449 24 O -0.00449 -0.00025 0.02061 25 O 0.00286 0.00087 0.02519 26 O 0.00153 -0.01943 -0.00443 27 O -0.00748 0.05847 0.03918 28 O 0.00672 0.06399 0.03948 29 O 0.00021 -0.00009 -0.33919 30 O 0.00034 0.00342 0.54900 31 O -0.45483 0.00749 -0.68107 32 O 0.45472 0.00742 -0.68115 33 O 0.00268 0.01395 0.03152 34 O 0.00188 0.14199 0.63230 35 O 0.03139 0.00134 -0.04808 36 O -0.03132 0.00146 -0.04792 37 O 0.00751 0.04281 0.00393 38 O -0.00162 -0.05436 0.00457 39 O -0.01477 -0.00291 -0.00344 40 O 0.01145 -0.00508 0.00659 41 O -0.01457 -0.03931 0.00982 42 O -0.02433 0.00205 -0.03212 43 O 0.02955 0.00103 0.00552 44 O 0.00015 -0.01112 1.40306 45 O -0.00014 0.00498 1.37685 46 O 0.00011 0.01093 1.38463 47 Ru -0.00001 0.00633 1.68163 48 Ru 0.00006 0.03798 -2.35917 49 Ru -0.00030 0.00971 -0.01583 50 Ru 0.00015 0.03220 -0.28430 51 Ru -0.00059 0.00247 0.05394 52 Ru -0.00402 -0.02737 -0.05365 53 Ru -0.00764 -0.02171 -0.03425 54 Ru 0.01367 0.04745 0.10058 55 Ru 0.00000 0.00283 1.71108 56 Ru -0.00035 0.00038 -2.32762 57 Ru -0.00008 -0.08071 0.13979 58 Ru -0.00032 0.00034 -0.37306 59 Ru 0.00275 -0.04436 0.02145 60 Ru 0.00273 -0.00868 -0.16694 61 Ru -0.00818 -0.03579 -0.04356 62 Ru -0.00009 -0.00408 1.69391 63 Ru -0.00009 -0.04784 -2.37613 64 Ru -0.00063 0.06092 0.11608 65 Ru -0.00047 -0.04466 -0.27907 66 Ru 0.00407 0.05304 0.02973 67 Ru -0.00348 0.02793 0.06976 68 Ru -0.00142 -0.04297 0.02606 69 O -0.00419 0.05041 0.07821 70 Ni 0.00098 0.02303 0.02316 71 Ni 0.00299 0.04493 -0.00989 72 O 0.00214 0.03297 0.00488 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197592 -0.008619 20.153759 ( 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 -0.000662 -0.002375 23.388090 ( 0.0000, 0.0000, 0.0000) 9 O 3.200630 0.005136 22.779325 ( 0.0000, 0.0000, 0.0000) 10 O 1.242030 1.541853 21.430078 ( 0.0000, 0.0000, 0.0000) 11 O 5.153630 1.542198 21.429043 ( 0.0000, 0.0000, 0.0000) 12 O 0.000697 0.019943 25.757961 ( 0.0000, 0.0000, 0.0000) 13 O 4.417373 1.606336 24.696348 ( 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 3.197439 3.096708 20.157449 ( 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 -0.000677 3.086352 23.376759 ( 0.0000, 0.0000, 0.0000) 23 O 3.198494 3.111293 22.636049 ( 0.0000, 0.0000, 0.0000) 24 O 1.248262 4.663660 21.407088 ( 0.0000, 0.0000, 0.0000) 25 O 5.147670 4.662950 21.404724 ( 0.0000, 0.0000, 0.0000) 26 O 0.003197 3.080511 25.896445 ( 0.0000, 0.0000, 0.0000) 27 O 4.399326 4.687230 24.796177 ( 0.0000, 0.0000, 0.0000) 28 O 1.996535 4.687226 24.790061 ( 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 3.197421 6.246141 20.164511 ( 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 -0.002578 6.239725 23.374759 ( 0.0000, 0.0000, 0.0000) 38 O 3.199973 6.230752 22.572207 ( 0.0000, 0.0000, 0.0000) 39 O 1.235067 7.785874 21.434354 ( 0.0000, 0.0000, 0.0000) 40 O 5.160164 7.786080 21.432433 ( 0.0000, 0.0000, 0.0000) 41 O 0.003496 6.286732 25.890126 ( 0.0000, 0.0000, 0.0000) 42 O 4.409501 7.736807 24.708367 ( 0.0000, 0.0000, 0.0000) 43 O 1.984882 7.735999 24.698422 ( 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 0.000020 0.002126 21.452214 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198054 1.507562 21.443797 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196697 -0.050580 24.892325 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000445 1.638895 24.761174 ( 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 0.000172 3.109031 21.449569 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198045 4.677526 21.385520 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198029 3.183639 24.492772 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000242 6.214866 21.453313 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197939 7.809612 21.455693 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000283 7.712778 24.742695 ( 0.0000, 0.0000, 0.0000) 69 O 3.186225 0.053281 26.584277 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197973 6.192712 24.548970 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000104 4.677216 24.664585 ( 0.0000, 0.0000, 1.1000) 72 O 1.978129 1.606284 24.690854 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:11:23 -3.34 +inf -517.806566 3 1 -0.0000 iter: 2 12:12:21 -2.15 -2.02 -537.154087 3 1 -0.0000 iter: 3 12:13:20 -2.41 -1.50 -516.815143 3 1 -0.0000 iter: 4 12:14:19 -3.08 -2.42 -516.598762 3 1 -0.0000 iter: 5 12:15:17 -3.39 -2.88 -516.563663 3 1 -0.0000 iter: 6 12:16:16 -4.39 -3.24 -516.565734 3 1 -0.0000 iter: 7 12:17:16 -4.54 -3.37 -516.560074 2 1 -0.0000 iter: 8 12:18:15 -5.12 -3.64 -516.559545 2 1 -0.0000 iter: 9 12:19:14 -5.49 -3.87 -516.559290 2 1 -0.0000 iter: 10 12:20:12 -5.89 -3.99 -516.559827 2 1 -0.0000 iter: 11 12:21:11 -6.44 -3.89 -516.559085 2 1 -0.0000 iter: 12 12:22:10 -6.64 -4.01 -516.559523 2 1 -0.0000 Converged after 12 iterations. Dipole moment: (-59.880918, -50.621292, -0.250561) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000024) 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, -0.000003) 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, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 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, 0.000005) 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, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000003) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000012) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000006) 71 Ni ( 0.000000, 0.000000, -0.000050) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.981001 Potential: -537.210039 External: +0.000000 XC: -381.518434 Entropy (-ST): -0.477155 Local: +23.426525 -------------------------- Free energy: -516.798100 Extrapolated: -516.559523 Dipole-layer corrected work functions: 5.696135, 6.456314 eV Spin contamination: 0.000072 electrons Fermi level: -6.07622 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13800 0.25826 -6.13801 0.25827 0 338 -6.09783 0.20213 -6.09783 0.20212 0 339 -6.01493 0.07564 -6.01493 0.07564 0 340 -6.01148 0.07167 -6.01148 0.07167 1 337 -6.10752 0.21718 -6.10751 0.21718 1 338 -6.07935 0.17188 -6.07935 0.17188 1 339 -6.06525 0.14845 -6.06526 0.14846 1 340 -6.04049 0.10952 -6.04049 0.10952 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 -0.00846 -0.31768 1 O 0.00006 -0.01341 0.55278 2 O -0.46652 -0.00668 -0.69375 3 O 0.46654 -0.00675 -0.69352 4 O 0.00062 0.03555 0.03379 5 O 0.00141 0.01827 0.36241 6 O 0.04218 0.00359 -0.05839 7 O -0.04248 0.00346 -0.05850 8 O 0.00087 -0.00912 -0.08089 9 O -0.00612 0.01148 0.01548 10 O -0.01615 0.02873 -0.00384 11 O 0.02130 0.02530 -0.00132 12 O -0.00080 0.02900 -0.01283 13 O -0.00757 0.01160 0.01203 14 O -0.00007 0.01510 -0.36432 15 O 0.00008 0.02454 0.51740 16 O -0.45253 -0.00384 -0.68772 17 O 0.45267 -0.00383 -0.68779 18 O 0.00068 0.05065 0.07525 19 O 0.00304 -0.15330 0.62017 20 O -0.03605 -0.00083 -0.01187 21 O 0.03567 -0.00086 -0.01208 22 O 0.00044 0.02980 -0.00628 23 O 0.00410 0.00309 -0.03817 24 O 0.01414 0.00624 0.01625 25 O -0.02363 0.00577 0.01964 26 O -0.00282 -0.03290 -0.00161 27 O -0.03137 0.01585 0.02120 28 O 0.03734 0.01617 0.02374 29 O 0.00005 -0.00393 -0.35352 30 O 0.00025 0.00417 0.53907 31 O -0.46137 0.00717 -0.68090 32 O 0.46129 0.00710 -0.68101 33 O 0.00062 -0.04541 -0.01409 34 O 0.00207 0.14941 0.62548 35 O 0.03003 0.00138 -0.06016 36 O -0.03011 0.00158 -0.06009 37 O 0.00676 -0.01191 -0.02314 38 O -0.00170 0.04590 0.06284 39 O -0.01192 -0.03121 -0.01977 40 O 0.01626 -0.02914 -0.01497 41 O -0.00960 -0.01000 -0.02215 42 O -0.01056 -0.05341 -0.01520 43 O 0.02384 -0.05055 0.01783 44 O 0.00012 -0.00707 1.41978 45 O -0.00012 0.00401 1.39169 46 O 0.00017 0.00829 1.40472 47 Ru 0.00006 0.00615 1.66927 48 Ru 0.00005 0.03526 -2.36609 49 Ru -0.00022 0.01291 -0.00898 50 Ru 0.00019 0.03023 -0.27932 51 Ru 0.00061 0.00539 -0.00632 52 Ru -0.00205 -0.02819 -0.01731 53 Ru 0.00221 0.01245 -0.04461 54 Ru -0.00033 -0.00178 0.04988 55 Ru -0.00002 0.00265 1.69783 56 Ru -0.00033 0.00386 -2.33182 57 Ru -0.00008 -0.08872 0.12183 58 Ru -0.00026 -0.00089 -0.37330 59 Ru 0.00023 -0.00712 0.01067 60 Ru 0.00049 0.04871 -0.02217 61 Ru 0.00022 0.01743 -0.04870 62 Ru -0.00008 -0.00379 1.68350 63 Ru -0.00006 -0.04847 -2.37656 64 Ru -0.00081 0.06482 0.10573 65 Ru -0.00022 -0.04003 -0.27729 66 Ru 0.00348 0.00385 0.01893 67 Ru -0.00161 0.00841 -0.01645 68 Ru 0.00194 -0.03182 0.01460 69 O 0.00100 0.03146 0.11534 70 Ni 0.00020 0.01980 0.01138 71 Ni 0.00150 0.03999 -0.00366 72 O -0.00984 0.02984 0.01383 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197590 -0.007855 20.154583 ( 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 -0.000199 -0.001321 23.386685 ( 0.0000, 0.0000, 0.0000) 9 O 3.200479 0.006039 22.780813 ( 0.0000, 0.0000, 0.0000) 10 O 1.241582 1.543220 21.430519 ( 0.0000, 0.0000, 0.0000) 11 O 5.154252 1.543466 21.429676 ( 0.0000, 0.0000, 0.0000) 12 O 0.000883 0.020881 25.757990 ( 0.0000, 0.0000, 0.0000) 13 O 4.417608 1.606919 24.696534 ( 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 3.197451 3.097653 20.160056 ( 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 -0.000209 3.087201 23.377430 ( 0.0000, 0.0000, 0.0000) 23 O 3.198557 3.111444 22.632082 ( 0.0000, 0.0000, 0.0000) 24 O 1.248691 4.663376 21.406751 ( 0.0000, 0.0000, 0.0000) 25 O 5.146949 4.662601 21.404459 ( 0.0000, 0.0000, 0.0000) 26 O 0.003196 3.082521 25.897683 ( 0.0000, 0.0000, 0.0000) 27 O 4.397866 4.687161 24.798744 ( 0.0000, 0.0000, 0.0000) 28 O 1.998476 4.687004 24.792562 ( 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 3.197412 6.245642 20.163064 ( 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 -0.002604 6.241305 23.373427 ( 0.0000, 0.0000, 0.0000) 38 O 3.199993 6.231538 22.575116 ( 0.0000, 0.0000, 0.0000) 39 O 1.234671 7.785408 21.433637 ( 0.0000, 0.0000, 0.0000) 40 O 5.160621 7.785696 21.432013 ( 0.0000, 0.0000, 0.0000) 41 O 0.002878 6.287571 25.890575 ( 0.0000, 0.0000, 0.0000) 42 O 4.409530 7.735264 24.707851 ( 0.0000, 0.0000, 0.0000) 43 O 1.985334 7.734652 24.699710 ( 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 0.000006 0.002837 21.455517 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197945 1.505578 21.441132 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196605 -0.050331 24.891535 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001344 1.641812 24.766107 ( 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 0.000217 3.107754 21.451242 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198196 4.677695 21.379553 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197990 3.183106 24.491184 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000147 6.216348 21.453747 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197667 7.810342 21.456976 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000340 7.712091 24.745267 ( 0.0000, 0.0000, 0.0000) 69 O 3.186551 0.054995 26.587929 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198153 6.193846 24.550356 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000059 4.678907 24.662946 ( 0.0000, 0.0000, 1.1000) 72 O 1.977754 1.607857 24.691784 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:24:44 -2.77 +inf -519.556401 3 1 -0.0001 iter: 2 12:25:43 -1.68 -1.82 -569.932355 37 1 -0.0002 iter: 3 12:26:42 -1.94 -1.31 -517.518768 35 1 -0.0000 iter: 4 12:27:41 -2.60 -2.14 -516.724868 3 1 -0.0000 iter: 5 12:28:40 -2.81 -2.55 -516.612766 3 1 -0.0001 iter: 6 12:29:39 -3.97 -2.70 -516.576310 3 1 -0.0001 iter: 7 12:30:37 -4.22 -3.11 -516.563078 3 1 -0.0001 iter: 8 12:31:36 -4.78 -3.39 -516.562389 2 1 -0.0001 iter: 9 12:32:35 -4.97 -3.49 -516.559802 2 1 -0.0001 iter: 10 12:33:35 -5.37 -3.55 -516.560108 2 1 -0.0001 iter: 11 12:34:33 -5.72 -3.63 -516.559359 2 1 -0.0001 iter: 12 12:35:32 -6.04 -3.74 -516.559770 2 1 -0.0000 iter: 13 12:36:31 -6.36 -3.72 -516.559313 2 1 -0.0000 iter: 14 12:37:29 -6.53 -3.82 -516.559642 2 1 -0.0000 iter: 15 12:38:28 -6.38 -3.80 -516.559295 2 1 -0.0000 iter: 16 12:39:27 -6.37 -3.92 -516.559407 2 1 -0.0000 iter: 17 12:40:26 -6.40 -3.94 -516.558987 2 1 -0.0000 iter: 18 12:41:26 -6.46 -4.00 -516.559140 2 1 -0.0001 iter: 19 12:42:25 -6.57 -4.11 -516.558882 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-59.952526, -51.076273, -0.250285) |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, -0.000000) 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, -0.000008) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000009) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 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, -0.000007) 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, 0.000012) 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, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000011) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000017) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000014) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000034) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000013) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, 0.000017) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000013) 71 Ni ( 0.000000, 0.000000, -0.000108) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.617455 Potential: -536.933369 External: +0.000000 XC: -381.431407 Entropy (-ST): -0.477222 Local: +23.427050 -------------------------- Free energy: -516.797493 Extrapolated: -516.558882 Dipole-layer corrected work functions: 5.695745, 6.455087 eV Spin contamination: 0.000162 electrons Fermi level: -6.07542 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13649 0.25744 -6.13649 0.25744 0 338 -6.09914 0.20548 -6.09914 0.20548 0 339 -6.01461 0.07621 -6.01461 0.07620 0 340 -6.01000 0.07093 -6.01000 0.07093 1 337 -6.10671 0.21718 -6.10670 0.21717 1 338 -6.07729 0.16979 -6.07729 0.16979 1 339 -6.06473 0.14893 -6.06474 0.14894 1 340 -6.03948 0.10923 -6.03948 0.10922 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 -0.00854 -0.31241 1 O 0.00003 -0.01079 0.55387 2 O -0.46507 -0.00683 -0.68731 3 O 0.46500 -0.00696 -0.68706 4 O 0.00074 0.00788 -0.00888 5 O 0.00108 0.02236 0.40601 6 O 0.04066 0.00650 -0.05436 7 O -0.04100 0.00652 -0.05451 8 O -0.00102 -0.01402 0.00638 9 O -0.01301 0.00931 0.00560 10 O -0.00127 -0.00979 -0.00938 11 O 0.00205 -0.01107 -0.00638 12 O -0.00177 0.02657 -0.00544 13 O -0.00188 -0.00102 0.02243 14 O -0.00005 0.01612 -0.36068 15 O 0.00007 0.02427 0.50938 16 O -0.45088 -0.00351 -0.68203 17 O 0.45108 -0.00353 -0.68207 18 O 0.00059 -0.00451 -0.05442 19 O 0.00262 -0.14877 0.63871 20 O -0.03877 -0.00405 -0.00789 21 O 0.03834 -0.00414 -0.00819 22 O -0.00252 0.01703 0.01060 23 O 0.00327 0.01444 0.03527 24 O -0.00906 0.01985 0.01334 25 O 0.00976 0.01890 0.01709 26 O -0.00188 -0.01102 0.02228 27 O 0.00420 0.01156 0.00397 28 O -0.00743 0.02288 0.01583 29 O 0.00004 -0.00401 -0.34974 30 O 0.00025 0.00412 0.53585 31 O -0.45965 0.00701 -0.67519 32 O 0.45960 0.00694 -0.67528 33 O 0.00100 0.00513 0.01594 34 O 0.00178 0.14293 0.62853 35 O 0.03081 0.00289 -0.05529 36 O -0.03072 0.00293 -0.05531 37 O 0.01080 -0.00587 0.01346 38 O -0.00643 -0.00399 -0.06160 39 O 0.01292 -0.00049 -0.00567 40 O -0.01166 0.00165 -0.00301 41 O -0.00632 -0.05834 0.00391 42 O 0.00043 0.00144 0.00568 43 O -0.00320 -0.00435 0.02676 44 O 0.00009 -0.00553 1.39943 45 O -0.00017 0.00315 1.37225 46 O 0.00007 0.00692 1.38354 47 Ru 0.00007 0.00613 1.68469 48 Ru 0.00017 0.03325 -2.36894 49 Ru 0.00023 0.00595 -0.01746 50 Ru 0.00037 0.02530 -0.27387 51 Ru 0.00083 -0.01267 -0.06506 52 Ru 0.00213 0.02316 0.04727 53 Ru 0.01057 0.00297 0.13070 54 Ru -0.02299 -0.07652 -0.04618 55 Ru -0.00003 0.00282 1.71564 56 Ru -0.00033 0.00680 -2.33379 57 Ru -0.00023 -0.08953 0.13239 58 Ru -0.00016 -0.00277 -0.36880 59 Ru -0.00111 0.06951 -0.01862 60 Ru -0.00615 0.09278 0.15894 61 Ru 0.01196 0.03046 -0.12082 62 Ru -0.00009 -0.00394 1.70113 63 Ru 0.00000 -0.05045 -2.38214 64 Ru -0.00074 0.07183 0.08181 65 Ru -0.00030 -0.03422 -0.27434 66 Ru -0.00062 -0.05919 -0.00637 67 Ru 0.00550 -0.03413 -0.00692 68 Ru 0.00673 0.05696 -0.07426 69 O 0.00134 0.02378 -0.09664 70 Ni -0.00118 -0.02411 0.00498 71 Ni 0.00265 0.03859 0.01507 72 O 0.00488 0.00275 0.02101 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197614 -0.007579 20.154731 ( 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 -0.000361 -0.001594 23.386846 ( 0.0000, 0.0000, 0.0000) 9 O 3.200195 0.005918 22.780439 ( 0.0000, 0.0000, 0.0000) 10 O 1.241777 1.542967 21.430395 ( 0.0000, 0.0000, 0.0000) 11 O 5.154041 1.543193 21.429569 ( 0.0000, 0.0000, 0.0000) 12 O 0.000802 0.020946 25.757588 ( 0.0000, 0.0000, 0.0000) 13 O 4.417702 1.606872 24.696728 ( 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 3.197462 3.097552 20.159086 ( 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 -0.000293 3.086949 23.376810 ( 0.0000, 0.0000, 0.0000) 23 O 3.198633 3.111649 22.635087 ( 0.0000, 0.0000, 0.0000) 24 O 1.248482 4.663736 21.407370 ( 0.0000, 0.0000, 0.0000) 25 O 5.147198 4.662944 21.405130 ( 0.0000, 0.0000, 0.0000) 26 O 0.003179 3.081296 25.897196 ( 0.0000, 0.0000, 0.0000) 27 O 4.398676 4.687751 24.797782 ( 0.0000, 0.0000, 0.0000) 28 O 1.997492 4.687739 24.791710 ( 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 3.197450 6.245534 20.164102 ( 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 -0.002380 6.240761 23.374062 ( 0.0000, 0.0000, 0.0000) 38 O 3.199872 6.231333 22.573789 ( 0.0000, 0.0000, 0.0000) 39 O 1.234818 7.785515 21.433591 ( 0.0000, 0.0000, 0.0000) 40 O 5.160468 7.785811 21.432057 ( 0.0000, 0.0000, 0.0000) 41 O 0.002824 6.287328 25.890458 ( 0.0000, 0.0000, 0.0000) 42 O 4.409459 7.735847 24.707909 ( 0.0000, 0.0000, 0.0000) 43 O 1.985385 7.735249 24.700040 ( 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 0.000042 0.002665 21.453364 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197993 1.506760 21.442938 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196869 -0.050510 24.892333 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000933 1.640505 24.763862 ( 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 0.000204 3.108742 21.450414 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198065 4.678403 21.383406 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198153 3.183521 24.491925 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000217 6.215464 21.453458 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197794 7.809976 21.456228 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000132 7.712838 24.743801 ( 0.0000, 0.0000, 0.0000) 69 O 3.186425 0.055694 26.586058 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198069 6.193308 24.549945 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000069 4.678572 24.663912 ( 0.0000, 0.0000, 1.1000) 72 O 1.977980 1.607621 24.691881 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:45:00 -3.17 +inf -518.124504 3 1 +0.0000 iter: 2 12:45:59 -2.21 -2.04 -538.874686 3 1 -0.0001 iter: 3 12:46:58 -2.38 -1.45 -516.626815 3 1 +0.0000 iter: 4 12:47:57 -3.39 -2.79 -516.577313 2 1 +0.0000 iter: 5 12:48:56 -3.96 -3.18 -516.569692 3 1 -0.0000 iter: 6 12:49:54 -4.44 -3.32 -516.562310 3 1 -0.0000 iter: 7 12:50:53 -4.91 -3.34 -516.562090 2 1 -0.0000 iter: 8 12:51:52 -5.36 -3.61 -516.560857 2 1 -0.0000 iter: 9 12:52:50 -5.42 -3.53 -516.560195 2 1 -0.0000 iter: 10 12:53:49 -5.70 -3.75 -516.559999 2 1 -0.0000 iter: 11 12:54:47 -5.73 -3.79 -516.561612 2 1 +0.0000 iter: 12 12:55:46 -6.35 -3.64 -516.560122 2 1 +0.0000 iter: 13 12:56:45 -6.55 -4.01 -516.560241 2 1 +0.0000 Converged after 13 iterations. Dipole moment: (-59.931459, -51.089952, -0.250133) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000031) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000005) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 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, 0.000002) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000008) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000002) 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, -0.000009) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000016) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000033) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000014) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, 0.000012) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000021) 71 Ni ( 0.000000, 0.000000, -0.000072) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.803239 Potential: -537.056426 External: +0.000000 XC: -381.486257 Entropy (-ST): -0.476780 Local: +23.417594 -------------------------- Free energy: -516.798631 Extrapolated: -516.560241 Dipole-layer corrected work functions: 5.696981, 6.455862 eV Spin contamination: 0.000127 electrons Fermi level: -6.07642 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13804 0.25808 -6.13804 0.25808 0 338 -6.09891 0.20353 -6.09891 0.20352 0 339 -6.01518 0.07569 -6.01517 0.07569 0 340 -6.01139 0.07135 -6.01139 0.07135 1 337 -6.10763 0.21706 -6.10763 0.21705 1 338 -6.07943 0.17167 -6.07943 0.17167 1 339 -6.06553 0.14859 -6.06553 0.14859 1 340 -6.04048 0.10922 -6.04048 0.10921 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.00723 -0.30192 1 O 0.00013 -0.01214 0.55881 2 O -0.46096 -0.00681 -0.69418 3 O 0.46091 -0.00693 -0.69397 4 O 0.00061 -0.03259 -0.02012 5 O 0.00113 0.02019 0.45843 6 O 0.03778 0.00612 -0.05525 7 O -0.03805 0.00610 -0.05525 8 O -0.00516 -0.00881 0.08559 9 O -0.01426 0.02386 -0.02543 10 O 0.01898 -0.02471 -0.01251 11 O -0.02244 -0.02369 -0.01153 12 O -0.00192 0.02526 -0.00640 13 O 0.01405 -0.00583 0.01393 14 O -0.00006 0.01296 -0.34911 15 O 0.00006 0.02367 0.51144 16 O -0.44688 -0.00373 -0.68927 17 O 0.44706 -0.00376 -0.68929 18 O 0.00124 -0.05150 -0.07872 19 O 0.00237 -0.14590 0.66038 20 O -0.04439 -0.00333 -0.00085 21 O 0.04398 -0.00339 -0.00120 22 O -0.00440 -0.02259 0.00500 23 O 0.00429 0.01760 0.09705 24 O -0.03008 0.02659 0.02252 25 O 0.03929 0.02776 0.02750 26 O -0.00017 -0.00234 0.01537 27 O 0.01644 0.01836 -0.01946 28 O -0.02847 0.03509 -0.01086 29 O 0.00015 -0.00196 -0.33812 30 O 0.00030 0.00430 0.54828 31 O -0.45553 0.00727 -0.68258 32 O 0.45548 0.00721 -0.68266 33 O 0.00141 0.05937 0.05326 34 O 0.00191 0.14241 0.64191 35 O 0.02988 0.00241 -0.05326 36 O -0.02982 0.00248 -0.05299 37 O 0.01084 -0.00087 0.03935 38 O -0.00561 -0.07683 -0.10670 39 O 0.01916 0.02142 -0.00024 40 O -0.02402 0.01862 0.00341 41 O -0.00559 -0.08378 0.00647 42 O -0.00653 0.02602 -0.00446 43 O -0.00659 0.01532 0.01586 44 O 0.00012 -0.00777 1.39472 45 O -0.00018 0.00406 1.36775 46 O 0.00005 0.00808 1.37884 47 Ru 0.00003 0.00624 1.67279 48 Ru 0.00015 0.03490 -2.36170 49 Ru -0.00010 0.01118 -0.00357 50 Ru 0.00031 0.03083 -0.26233 51 Ru 0.00023 -0.00036 -0.01993 52 Ru -0.00162 -0.02118 -0.00659 53 Ru 0.00026 -0.00181 0.10924 54 Ru -0.00354 0.00732 0.03934 55 Ru -0.00002 0.00321 1.70288 56 Ru -0.00027 0.00437 -2.32792 57 Ru -0.00004 -0.08873 0.16307 58 Ru -0.00022 -0.00169 -0.36165 59 Ru 0.00046 0.01912 -0.00485 60 Ru -0.00241 0.06045 0.00066 61 Ru 0.00322 0.01329 -0.07714 62 Ru -0.00010 -0.00436 1.68729 63 Ru -0.00010 -0.04916 -2.37449 64 Ru -0.00075 0.06671 0.10310 65 Ru -0.00023 -0.04147 -0.26278 66 Ru 0.00282 -0.00970 0.00009 67 Ru -0.00043 -0.01132 0.03072 68 Ru 0.00370 -0.00958 -0.01415 69 O -0.00460 0.02636 -0.09284 70 Ni -0.00073 -0.01012 0.01434 71 Ni 0.00392 0.04678 0.00318 72 O 0.01520 -0.01196 0.00629 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197653 -0.008664 20.153763 ( 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 -0.001111 -0.001896 23.389221 ( 0.0000, 0.0000, 0.0000) 9 O 3.199668 0.005542 22.779076 ( 0.0000, 0.0000, 0.0000) 10 O 1.242397 1.541697 21.430464 ( 0.0000, 0.0000, 0.0000) 11 O 5.153228 1.541987 21.429569 ( 0.0000, 0.0000, 0.0000) 12 O 0.000616 0.020835 25.757122 ( 0.0000, 0.0000, 0.0000) 13 O 4.417812 1.606444 24.697073 ( 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 3.197504 3.096412 20.155735 ( 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 -0.000750 3.086564 23.376874 ( 0.0000, 0.0000, 0.0000) 23 O 3.198808 3.112304 22.639563 ( 0.0000, 0.0000, 0.0000) 24 O 1.247664 4.664648 21.408677 ( 0.0000, 0.0000, 0.0000) 25 O 5.148292 4.663914 21.406640 ( 0.0000, 0.0000, 0.0000) 26 O 0.003204 3.080855 25.895655 ( 0.0000, 0.0000, 0.0000) 27 O 4.400303 4.687705 24.795386 ( 0.0000, 0.0000, 0.0000) 28 O 1.995345 4.688104 24.789779 ( 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 3.197535 6.247305 20.166440 ( 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 -0.001902 6.238390 23.376421 ( 0.0000, 0.0000, 0.0000) 38 O 3.199620 6.230561 22.571142 ( 0.0000, 0.0000, 0.0000) 39 O 1.235422 7.786329 21.433906 ( 0.0000, 0.0000, 0.0000) 40 O 5.159750 7.786504 21.432412 ( 0.0000, 0.0000, 0.0000) 41 O 0.002807 6.286085 25.890408 ( 0.0000, 0.0000, 0.0000) 42 O 4.409146 7.737175 24.708025 ( 0.0000, 0.0000, 0.0000) 43 O 1.985341 7.736396 24.700296 ( 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 0.000100 0.002414 21.449326 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198051 1.508380 21.445959 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197327 -0.050887 24.895095 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000044 1.638680 24.760638 ( 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 0.000178 3.110639 21.449177 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197786 4.680468 21.390175 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198400 3.184299 24.491572 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000304 6.213895 21.453101 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198062 7.809760 21.455705 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000266 7.713705 24.741073 ( 0.0000, 0.0000, 0.0000) 69 O 3.185964 0.055650 26.582236 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197898 6.191629 24.550481 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000005 4.678745 24.666033 ( 0.0000, 0.0000, 1.1000) 72 O 1.978534 1.606268 24.691603 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:59:19 -2.92 +inf -517.066658 2 1 -0.0000 iter: 2 13:00:18 -2.49 -2.22 -524.994361 3 1 -0.0000 iter: 3 13:01:17 -2.70 -1.68 -516.661812 3 1 +0.0000 iter: 4 13:02:17 -3.32 -2.63 -516.573185 3 1 +0.0000 iter: 5 13:03:16 -3.77 -3.10 -516.561688 3 1 +0.0000 iter: 6 13:04:15 -4.55 -3.36 -516.564929 3 1 +0.0000 iter: 7 13:05:15 -4.61 -3.25 -516.557696 3 1 +0.0000 iter: 8 13:06:14 -5.36 -3.45 -516.557592 2 1 +0.0000 iter: 9 13:07:13 -5.58 -3.67 -516.557493 2 1 +0.0000 iter: 10 13:08:12 -5.76 -3.75 -516.557980 2 1 +0.0000 iter: 11 13:09:11 -6.46 -3.72 -516.557233 2 1 +0.0000 iter: 12 13:10:09 -6.16 -3.72 -516.557934 2 1 +0.0001 iter: 13 13:11:08 -5.99 -3.78 -516.557787 2 1 +0.0001 iter: 14 13:12:07 -6.03 -3.88 -516.557776 2 1 +0.0001 iter: 15 13:13:07 -5.89 -3.95 -516.557157 2 1 +0.0001 iter: 16 13:14:06 -6.45 -3.68 -516.557520 2 1 +0.0001 iter: 17 13:15:04 -6.48 -4.15 -516.557408 2 1 +0.0001 Converged after 17 iterations. Dipole moment: (-59.858168, -50.891302, -0.247176) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000062) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 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, -0.000007) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000004) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000003) 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, -0.000005) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000014) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000008) 52 Ru ( 0.000000, 0.000000, -0.000013) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000008) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000015) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000043) 62 Ru ( 0.000000, 0.000000, 0.000005) 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, 0.000014) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, 0.000023) 69 O ( 0.000000, 0.000000, 0.000002) 70 Ni ( 0.000000, 0.000000, 0.000041) 71 Ni ( 0.000000, 0.000000, -0.000091) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.838372 Potential: -537.021400 External: +0.000000 XC: -381.551448 Entropy (-ST): -0.477965 Local: +23.416050 -------------------------- Free energy: -516.796391 Extrapolated: -516.557408 Dipole-layer corrected work functions: 5.696496, 6.446405 eV Spin contamination: 0.000169 electrons Fermi level: -6.07145 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13221 0.25707 -6.13221 0.25707 0 338 -6.09340 0.20267 -6.09339 0.20266 0 339 -6.01000 0.07545 -6.00999 0.07544 0 340 -6.00658 0.07153 -6.00658 0.07153 1 337 -6.10332 0.21805 -6.10331 0.21803 1 338 -6.07345 0.16999 -6.07344 0.16999 1 339 -6.06107 0.14943 -6.06107 0.14943 1 340 -6.03624 0.11029 -6.03623 0.11028 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00000 -0.00722 -0.30717 1 O 0.00012 -0.01317 0.55578 2 O -0.46205 -0.00662 -0.69281 3 O 0.46204 -0.00669 -0.69266 4 O 0.00018 0.00520 0.02702 5 O 0.00147 0.01913 0.40548 6 O 0.04251 0.00205 -0.06680 7 O -0.04271 0.00189 -0.06670 8 O 0.00242 -0.01631 -0.02362 9 O -0.00286 0.02228 -0.00492 10 O -0.00607 0.01772 -0.01146 11 O 0.00776 0.01604 -0.01163 12 O -0.00166 0.01988 0.00086 13 O -0.00957 -0.00540 0.00693 14 O -0.00002 0.01033 -0.35473 15 O -0.00003 0.02198 0.51471 16 O -0.44819 -0.00390 -0.68728 17 O 0.44829 -0.00393 -0.68736 18 O 0.00078 0.02334 0.06927 19 O 0.00258 -0.14331 0.64502 20 O -0.04276 0.00129 -0.00461 21 O 0.04256 0.00131 -0.00472 22 O -0.00020 -0.00808 -0.01967 23 O 0.00117 0.00455 -0.04766 24 O 0.00551 0.01422 0.01403 25 O -0.00754 0.01722 0.01906 26 O 0.00033 -0.01713 0.01507 27 O -0.03247 0.00948 0.01517 28 O 0.03351 0.01003 0.01694 29 O 0.00021 0.00107 -0.34321 30 O 0.00026 0.00462 0.54858 31 O -0.45727 0.00735 -0.68074 32 O 0.45723 0.00731 -0.68085 33 O 0.00064 -0.00941 0.00030 34 O 0.00148 0.14557 0.63115 35 O 0.03111 0.00081 -0.05994 36 O -0.03114 0.00098 -0.05976 37 O 0.00579 0.00881 -0.02569 38 O -0.00191 -0.00470 0.02859 39 O -0.01156 -0.01467 -0.00170 40 O 0.01280 -0.01702 0.00149 41 O -0.00920 -0.02466 -0.01303 42 O -0.01198 -0.02500 -0.01688 43 O 0.01696 -0.02628 0.00486 44 O 0.00016 -0.01003 1.39661 45 O -0.00012 0.00464 1.36830 46 O 0.00011 0.01039 1.37874 47 Ru 0.00001 0.00659 1.68390 48 Ru 0.00013 0.03762 -2.37133 49 Ru -0.00033 0.01446 -0.01317 50 Ru -0.00004 0.03688 -0.28601 51 Ru -0.00331 0.00522 0.08697 52 Ru -0.00546 -0.02961 -0.07317 53 Ru -0.01067 0.00188 -0.20577 54 Ru 0.02490 0.03074 0.06218 55 Ru 0.00000 0.00227 1.71218 56 Ru -0.00021 0.00285 -2.33839 57 Ru 0.00027 -0.08438 0.13890 58 Ru -0.00033 -0.00214 -0.37787 59 Ru 0.00125 -0.08501 0.02243 60 Ru 0.00776 -0.07319 -0.21389 61 Ru -0.01329 -0.02268 0.05357 62 Ru -0.00007 -0.00369 1.69650 63 Ru -0.00019 -0.04949 -2.38307 64 Ru -0.00064 0.06018 0.11975 65 Ru -0.00036 -0.04816 -0.28326 66 Ru 0.00536 0.08189 0.03610 67 Ru -0.00753 0.03653 0.02525 68 Ru -0.00541 -0.03796 0.02882 69 O -0.00122 0.02452 0.21668 70 Ni 0.00031 0.04781 0.01014 71 Ni 0.00219 0.03038 -0.02490 72 O 0.00379 0.00448 -0.00028 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197637 -0.008176 20.154277 ( 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 -0.000723 -0.001492 23.388019 ( 0.0000, 0.0000, 0.0000) 9 O 3.199817 0.005981 22.780043 ( 0.0000, 0.0000, 0.0000) 10 O 1.242023 1.542499 21.430554 ( 0.0000, 0.0000, 0.0000) 11 O 5.153709 1.542740 21.429723 ( 0.0000, 0.0000, 0.0000) 12 O 0.000726 0.021153 25.757387 ( 0.0000, 0.0000, 0.0000) 13 O 4.417757 1.606670 24.697094 ( 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 3.197495 3.097040 20.157571 ( 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 -0.000486 3.086958 23.377194 ( 0.0000, 0.0000, 0.0000) 23 O 3.198766 3.112135 22.636460 ( 0.0000, 0.0000, 0.0000) 24 O 1.248066 4.664305 21.408090 ( 0.0000, 0.0000, 0.0000) 25 O 5.147727 4.663553 21.406027 ( 0.0000, 0.0000, 0.0000) 26 O 0.003201 3.081844 25.896631 ( 0.0000, 0.0000, 0.0000) 27 O 4.399164 4.687609 24.797194 ( 0.0000, 0.0000, 0.0000) 28 O 1.996806 4.687835 24.791459 ( 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 3.197501 6.246677 20.165172 ( 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 -0.002062 6.239624 23.375245 ( 0.0000, 0.0000, 0.0000) 38 O 3.199706 6.231059 22.572876 ( 0.0000, 0.0000, 0.0000) 39 O 1.235118 7.785941 21.433711 ( 0.0000, 0.0000, 0.0000) 40 O 5.160118 7.786167 21.432262 ( 0.0000, 0.0000, 0.0000) 41 O 0.002641 6.286701 25.890641 ( 0.0000, 0.0000, 0.0000) 42 O 4.409255 7.736274 24.707836 ( 0.0000, 0.0000, 0.0000) 43 O 1.985458 7.735588 24.700501 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000050 0.002676 21.452010 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197990 1.507366 21.443936 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197097 -0.050738 24.893433 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000660 1.639976 24.763153 ( 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 0.000194 3.109399 21.450061 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197954 4.679338 21.385561 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198264 3.184031 24.491342 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000233 6.215092 21.453487 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197879 7.810155 21.456417 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000073 7.713273 24.742698 ( 0.0000, 0.0000, 0.0000) 69 O 3.186224 0.056009 26.585173 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198009 6.192657 24.550734 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000005 4.679207 24.664755 ( 0.0000, 0.0000, 1.1000) 72 O 1.978227 1.607100 24.691968 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:17:38 -3.28 +inf -516.782294 2 1 +0.0001 iter: 2 13:18:37 -2.93 -2.44 -520.580240 2 1 -0.0000 iter: 3 13:19:35 -3.13 -1.75 -516.564304 3 1 +0.0001 iter: 4 13:20:34 -3.97 -3.22 -516.561280 3 1 +0.0002 iter: 5 13:21:33 -4.39 -3.45 -516.560673 3 1 +0.0002 iter: 6 13:22:32 -5.10 -3.71 -516.560065 2 1 +0.0002 iter: 7 13:23:31 -5.11 -3.54 -516.561664 2 1 +0.0001 iter: 8 13:24:30 -5.93 -3.59 -516.560451 2 1 +0.0001 iter: 9 13:25:29 -6.25 -3.86 -516.560261 2 1 +0.0001 iter: 10 13:26:28 -6.33 -3.93 -516.560074 2 1 +0.0001 iter: 11 13:27:27 -6.14 -3.97 -516.560544 2 1 +0.0001 iter: 12 13:28:25 -6.20 -3.89 -516.559799 2 1 +0.0001 iter: 13 13:29:24 -6.37 -3.97 -516.559939 2 1 +0.0001 iter: 14 13:30:23 -6.32 -4.18 -516.559779 2 1 +0.0001 Converged after 14 iterations. Dipole moment: (-59.903195, -51.069946, -0.249047) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000087) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 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, -0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000007) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000008) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000003) 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, -0.000006) 38 O ( 0.000000, 0.000000, 0.000003) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000017) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000007) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, -0.000015) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000013) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000017) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000049) 62 Ru ( 0.000000, 0.000000, 0.000006) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, 0.000002) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000014) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 Ru ( 0.000000, 0.000000, 0.000030) 69 O ( 0.000000, 0.000000, 0.000003) 70 Ni ( 0.000000, 0.000000, 0.000050) 71 Ni ( 0.000000, 0.000000, -0.000102) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.663067 Potential: -536.925129 External: +0.000000 XC: -381.484347 Entropy (-ST): -0.477809 Local: +23.425535 -------------------------- Free energy: -516.798683 Extrapolated: -516.559779 Dipole-layer corrected work functions: 5.696472, 6.452059 eV Spin contamination: 0.000193 electrons Fermi level: -6.07427 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13515 0.25722 -6.13514 0.25721 0 338 -6.09702 0.20396 -6.09702 0.20395 0 339 -6.01329 0.07600 -6.01327 0.07599 0 340 -6.00907 0.07117 -6.00907 0.07117 1 337 -6.10589 0.21768 -6.10587 0.21766 1 338 -6.07611 0.16974 -6.07611 0.16973 1 339 -6.06381 0.14930 -6.06381 0.14930 1 340 -6.03877 0.10987 -6.03876 0.10986 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00774 -0.30843 1 O 0.00004 -0.01199 0.55666 2 O -0.46267 -0.00672 -0.69300 3 O 0.46262 -0.00679 -0.69281 4 O 0.00018 0.02849 0.02547 5 O 0.00144 0.02124 0.39192 6 O 0.04266 0.00474 -0.05538 7 O -0.04290 0.00463 -0.05550 8 O 0.00539 -0.01495 -0.04729 9 O -0.00282 0.01523 0.01821 10 O -0.01259 0.01506 -0.01461 11 O 0.01589 0.01282 -0.01235 12 O -0.00129 0.02005 -0.00753 13 O -0.01218 0.00179 0.01578 14 O -0.00005 0.01336 -0.35449 15 O -0.00000 0.02329 0.51465 16 O -0.44872 -0.00378 -0.68768 17 O 0.44885 -0.00380 -0.68776 18 O 0.00047 0.03828 0.05063 19 O 0.00262 -0.14511 0.64020 20 O -0.03790 -0.00157 -0.00667 21 O 0.03761 -0.00158 -0.00664 22 O -0.00137 0.01444 -0.00492 23 O 0.00243 0.00460 -0.04160 24 O 0.00746 0.01522 0.01101 25 O -0.01336 0.01548 0.01436 26 O -0.00273 -0.02973 0.02030 27 O -0.02188 0.00593 0.01680 28 O 0.02720 0.00795 0.02104 29 O 0.00008 -0.00168 -0.34275 30 O 0.00022 0.00417 0.54306 31 O -0.45760 0.00724 -0.68090 32 O 0.45757 0.00720 -0.68099 33 O 0.00020 -0.02749 -0.00897 34 O 0.00131 0.14386 0.63094 35 O 0.03035 0.00239 -0.05377 36 O -0.03030 0.00254 -0.05390 37 O 0.00635 0.01438 -0.03157 38 O -0.00265 0.02494 0.01350 39 O -0.00401 -0.02094 -0.01118 40 O 0.00855 -0.01924 -0.00953 41 O -0.00568 -0.01371 -0.01365 42 O 0.00428 -0.02387 0.00313 43 O 0.00322 -0.02532 0.02132 44 O 0.00012 -0.00789 1.39715 45 O -0.00013 0.00377 1.36949 46 O 0.00009 0.00891 1.37970 47 Ru 0.00005 0.00642 1.68377 48 Ru 0.00017 0.03577 -2.37154 49 Ru 0.00006 0.00975 -0.00838 50 Ru 0.00012 0.03194 -0.27457 51 Ru -0.00053 -0.00187 -0.00499 52 Ru -0.00127 -0.01576 -0.00989 53 Ru -0.00084 0.01305 -0.02825 54 Ru -0.00266 -0.01718 0.01108 55 Ru -0.00001 0.00246 1.71252 56 Ru -0.00026 0.00386 -2.33801 57 Ru 0.00007 -0.08924 0.13863 58 Ru -0.00022 -0.00266 -0.36507 59 Ru -0.00080 -0.00034 0.00441 60 Ru 0.00054 0.03785 -0.00742 61 Ru 0.00094 -0.00142 -0.02516 62 Ru -0.00007 -0.00377 1.69730 63 Ru -0.00008 -0.04922 -2.38419 64 Ru -0.00062 0.06857 0.10215 65 Ru -0.00032 -0.04250 -0.27277 66 Ru 0.00253 -0.00240 0.01141 67 Ru -0.00090 0.00035 -0.00918 68 Ru 0.00196 0.00503 -0.01125 69 O 0.00247 0.01841 0.09057 70 Ni -0.00087 0.01465 0.00145 71 Ni 0.00209 0.03099 -0.00447 72 O -0.00353 0.01403 0.01496 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197646 -0.007280 20.155240 ( 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 -0.000425 -0.000925 23.386853 ( 0.0000, 0.0000, 0.0000) 9 O 3.199594 0.006633 22.781217 ( 0.0000, 0.0000, 0.0000) 10 O 1.241771 1.543392 21.430650 ( 0.0000, 0.0000, 0.0000) 11 O 5.154086 1.543543 21.429956 ( 0.0000, 0.0000, 0.0000) 12 O 0.000800 0.021718 25.757076 ( 0.0000, 0.0000, 0.0000) 13 O 4.417855 1.607005 24.697582 ( 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 3.197511 3.097858 20.159169 ( 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 -0.000237 3.087239 23.377220 ( 0.0000, 0.0000, 0.0000) 23 O 3.198875 3.112313 22.635149 ( 0.0000, 0.0000, 0.0000) 24 O 1.248288 4.664378 21.408213 ( 0.0000, 0.0000, 0.0000) 25 O 5.147305 4.663577 21.406239 ( 0.0000, 0.0000, 0.0000) 26 O 0.003180 3.082344 25.897324 ( 0.0000, 0.0000, 0.0000) 27 O 4.398549 4.687965 24.798782 ( 0.0000, 0.0000, 0.0000) 28 O 1.997711 4.688160 24.793063 ( 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 3.197510 6.246097 20.164772 ( 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 -0.001951 6.240818 23.374451 ( 0.0000, 0.0000, 0.0000) 38 O 3.199657 6.231525 22.573933 ( 0.0000, 0.0000, 0.0000) 39 O 1.234927 7.785615 21.433218 ( 0.0000, 0.0000, 0.0000) 40 O 5.160388 7.785912 21.431997 ( 0.0000, 0.0000, 0.0000) 41 O 0.002224 6.287459 25.891046 ( 0.0000, 0.0000, 0.0000) 42 O 4.409401 7.735725 24.707672 ( 0.0000, 0.0000, 0.0000) 43 O 1.985645 7.735183 24.701553 ( 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 0.000048 0.002981 21.453013 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197946 1.506916 21.443211 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197133 -0.050750 24.893103 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001025 1.640999 24.764995 ( 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 0.000199 3.109042 21.450541 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197998 4.679594 21.383664 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198319 3.183968 24.491221 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000205 6.215580 21.453633 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197766 7.810444 21.456854 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000152 7.713315 24.743493 ( 0.0000, 0.0000, 0.0000) 69 O 3.186381 0.057508 26.587247 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198059 6.193255 24.551178 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000031 4.679976 24.664138 ( 0.0000, 0.0000, 1.1000) 72 O 1.978068 1.608070 24.692852 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:32:56 -3.44 +inf -517.450458 3 1 +0.0001 iter: 2 13:33:55 -2.42 -2.15 -531.373860 4 1 +0.0001 iter: 3 13:34:54 -2.59 -1.51 -516.580342 3 1 +0.0002 iter: 4 13:35:52 -3.56 -3.11 -516.568408 3 1 +0.0002 iter: 5 13:36:51 -4.07 -3.33 -516.563326 2 1 +0.0002 iter: 6 13:37:50 -4.65 -3.59 -516.561692 2 1 +0.0002 iter: 7 13:38:49 -4.97 -3.45 -516.562537 2 1 +0.0002 iter: 8 13:39:48 -5.25 -3.67 -516.560656 2 1 +0.0002 iter: 9 13:40:46 -5.32 -3.83 -516.560479 2 1 +0.0001 iter: 10 13:41:45 -5.93 -3.98 -516.560268 2 1 +0.0001 iter: 11 13:42:44 -6.26 -3.98 -516.560903 2 1 +0.0001 iter: 12 13:43:43 -6.90 -3.94 -516.560612 2 1 +0.0001 iter: 13 13:44:42 -6.98 -4.12 -516.560648 2 1 +0.0001 Converged after 13 iterations. Dipole moment: (-59.940145, -51.387721, -0.250760) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000042) 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, -0.000001) 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, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000003) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 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, 0.000009) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000009) 53 Ru ( 0.000000, 0.000000, 0.000004) 54 Ru ( 0.000000, 0.000000, -0.000008) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000011) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000024) 62 Ru ( 0.000000, 0.000000, 0.000004) 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, 0.000008) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 Ru ( 0.000000, 0.000000, 0.000018) 69 O ( 0.000000, 0.000000, 0.000003) 70 Ni ( 0.000000, 0.000000, 0.000032) 71 Ni ( 0.000000, 0.000000, -0.000052) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.621568 Potential: -536.916381 External: +0.000000 XC: -381.456971 Entropy (-ST): -0.476529 Local: +23.429400 -------------------------- Free energy: -516.798912 Extrapolated: -516.560648 Dipole-layer corrected work functions: 5.696672, 6.457455 eV Spin contamination: 0.000112 electrons Fermi level: -6.07706 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13870 0.25810 -6.13870 0.25810 0 338 -6.09992 0.20411 -6.09992 0.20411 0 339 -6.01566 0.07551 -6.01565 0.07550 0 340 -6.01204 0.07136 -6.01204 0.07136 1 337 -6.10833 0.21715 -6.10833 0.21714 1 338 -6.07986 0.17132 -6.07986 0.17132 1 339 -6.06638 0.14893 -6.06638 0.14893 1 340 -6.04109 0.10917 -6.04108 0.10916 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 -0.00769 -0.30490 1 O -0.00003 -0.01174 0.56375 2 O -0.46239 -0.00686 -0.69219 3 O 0.46231 -0.00695 -0.69200 4 O 0.00044 0.03740 0.03335 5 O 0.00128 0.02243 0.39328 6 O 0.04115 0.00455 -0.05636 7 O -0.04144 0.00453 -0.05638 8 O 0.00656 -0.01587 -0.06556 9 O -0.01055 0.01871 0.03974 10 O -0.01467 0.02428 -0.00831 11 O 0.01983 0.01957 -0.00351 12 O -0.00097 0.03312 0.00138 13 O -0.01227 0.01373 0.01917 14 O -0.00007 0.01510 -0.35306 15 O 0.00000 0.02395 0.52215 16 O -0.44835 -0.00363 -0.68697 17 O 0.44850 -0.00368 -0.68705 18 O 0.00086 0.04096 0.04886 19 O 0.00237 -0.14456 0.64051 20 O -0.04014 -0.00155 -0.00444 21 O 0.03988 -0.00156 -0.00452 22 O 0.00133 0.01851 0.00143 23 O 0.00371 0.00760 -0.03317 24 O 0.01063 0.01781 0.01621 25 O -0.01838 0.01734 0.02191 26 O -0.00165 -0.04734 0.02365 27 O -0.02659 0.01649 0.01502 28 O 0.03435 0.02087 0.02681 29 O 0.00007 -0.00308 -0.34195 30 O 0.00021 0.00340 0.54539 31 O -0.45695 0.00721 -0.68049 32 O 0.45693 0.00717 -0.68057 33 O 0.00070 -0.02930 -0.00192 34 O 0.00113 0.14411 0.63161 35 O 0.03040 0.00249 -0.05317 36 O -0.03035 0.00253 -0.05314 37 O 0.00903 0.01932 -0.01213 38 O -0.00473 0.03067 0.01946 39 O -0.00273 -0.01793 -0.00824 40 O 0.00904 -0.01462 -0.00225 41 O -0.00935 -0.00957 -0.01349 42 O -0.00833 -0.02428 0.00099 43 O 0.01336 -0.02535 0.02839 44 O 0.00010 -0.00738 1.39631 45 O -0.00014 0.00381 1.36870 46 O 0.00007 0.00790 1.38012 47 Ru 0.00004 0.00633 1.67888 48 Ru 0.00023 0.03451 -2.36128 49 Ru 0.00026 0.01334 -0.01228 50 Ru 0.00027 0.02867 -0.27066 51 Ru -0.00056 -0.00913 -0.00522 52 Ru -0.00096 0.01733 0.01356 53 Ru 0.00141 0.01003 0.03901 54 Ru -0.00572 -0.01033 0.00051 55 Ru -0.00002 0.00279 1.70901 56 Ru -0.00021 0.00517 -2.32822 57 Ru 0.00007 -0.08505 0.13374 58 Ru -0.00014 -0.00250 -0.36300 59 Ru -0.00022 0.00992 0.00779 60 Ru 0.00042 0.00375 0.03321 61 Ru -0.00148 0.01201 -0.03139 62 Ru -0.00009 -0.00408 1.69364 63 Ru -0.00006 -0.04940 -2.37549 64 Ru -0.00061 0.06468 0.10241 65 Ru -0.00018 -0.03899 -0.26843 66 Ru 0.00165 -0.00153 0.01433 67 Ru 0.00094 -0.00234 0.00670 68 Ru -0.00078 -0.01390 -0.01432 69 O 0.00596 0.03692 0.03798 70 Ni 0.00124 0.00416 0.01105 71 Ni 0.00219 0.03293 0.00924 72 O -0.00104 0.03592 0.02289 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197827 0.008282 20.171267 ( 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 0.004612 0.008361 23.368190 ( 0.0000, 0.0000, 0.0000) 9 O 3.195075 0.017305 22.800608 ( 0.0000, 0.0000, 0.0000) 10 O 1.237843 1.557832 21.433089 ( 0.0000, 0.0000, 0.0000) 11 O 5.160107 1.556374 21.434878 ( 0.0000, 0.0000, 0.0000) 12 O 0.001961 0.031983 25.752480 ( 0.0000, 0.0000, 0.0000) 13 O 4.419883 1.613118 24.705312 ( 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 3.197798 3.110679 20.183136 ( 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 0.004288 3.092459 23.377987 ( 0.0000, 0.0000, 0.0000) 23 O 3.200758 3.115718 22.618217 ( 0.0000, 0.0000, 0.0000) 24 O 1.251698 4.666297 21.411081 ( 0.0000, 0.0000, 0.0000) 25 O 5.140656 4.664559 21.410659 ( 0.0000, 0.0000, 0.0000) 26 O 0.002789 3.088549 25.910095 ( 0.0000, 0.0000, 0.0000) 27 O 4.389657 4.694741 24.822215 ( 0.0000, 0.0000, 0.0000) 28 O 2.011240 4.694740 24.817144 ( 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 3.197716 6.236797 20.160208 ( 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 0.000244 6.260389 23.363698 ( 0.0000, 0.0000, 0.0000) 38 O 3.198614 6.238922 22.590029 ( 0.0000, 0.0000, 0.0000) 39 O 1.232134 7.781027 21.426059 ( 0.0000, 0.0000, 0.0000) 40 O 5.164453 7.782598 21.429012 ( 0.0000, 0.0000, 0.0000) 41 O -0.005241 6.299264 25.895939 ( 0.0000, 0.0000, 0.0000) 42 O 4.410836 7.727489 24.705234 ( 0.0000, 0.0000, 0.0000) 43 O 1.989458 7.729232 24.720789 ( 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 0.000080 0.007418 21.467899 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197248 1.502404 21.434972 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198320 -0.051600 24.889438 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006794 1.657829 24.793041 ( 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 0.000368 3.104464 21.457938 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198574 4.682270 21.358352 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199198 3.183574 24.489801 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000130 6.223393 21.456151 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196085 7.814661 21.464209 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001541 7.713053 24.754623 ( 0.0000, 0.0000, 0.0000) 69 O 3.189281 0.085013 26.616145 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198940 6.201748 24.558732 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000439 4.692628 24.656176 ( 0.0000, 0.0000, 1.1000) 72 O 1.975969 1.624899 24.707926 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:47:16 -1.46 +inf -520.180438 3 1 +0.0000 iter: 2 13:48:15 -1.52 -1.80 -571.780672 37 1 -0.0001 iter: 3 13:49:15 -1.81 -1.31 -517.066229 36 1 +0.0000 iter: 4 13:50:14 -2.51 -2.21 -516.569152 3 1 +0.0000 iter: 5 13:51:12 -3.24 -2.58 -516.536917 3 1 +0.0001 iter: 6 13:52:11 -3.21 -2.64 -516.576699 3 1 +0.0000 iter: 7 13:53:09 -4.01 -2.50 -516.495081 3 1 +0.0001 iter: 8 13:54:08 -4.23 -2.84 -516.483523 3 1 +0.0001 iter: 9 13:55:07 -4.40 -2.89 -516.479618 2 1 +0.0001 iter: 10 13:56:07 -4.54 -2.97 -516.474113 3 1 +0.0001 iter: 11 13:57:05 -4.46 -3.02 -516.476704 2 1 +0.0001 iter: 12 13:58:04 -4.61 -2.99 -516.469573 3 1 +0.0001 iter: 13 13:59:02 -4.64 -3.13 -516.470483 3 1 +0.0002 iter: 14 14:00:01 -4.42 -3.12 -516.466540 3 1 +0.0002 iter: 15 14:01:00 -4.56 -3.26 -516.468314 2 1 +0.0001 iter: 16 14:01:59 -4.69 -3.22 -516.465039 3 1 +0.0001 iter: 17 14:02:58 -4.63 -3.30 -516.465183 2 1 +0.0002 iter: 18 14:03:56 -4.81 -3.44 -516.464786 2 1 +0.0002 iter: 19 14:04:55 -4.91 -3.39 -516.465540 2 1 +0.0001 iter: 20 14:05:54 -5.42 -3.48 -516.464902 2 1 +0.0002 iter: 21 14:06:53 -5.60 -3.45 -516.465608 2 1 +0.0001 iter: 22 14:07:52 -5.71 -3.52 -516.465206 2 1 +0.0001 iter: 23 14:08:51 -5.88 -3.54 -516.465764 2 1 +0.0002 iter: 24 14:09:50 -5.96 -3.54 -516.465057 2 1 +0.0002 iter: 25 14:10:49 -6.10 -3.56 -516.465263 2 1 +0.0002 iter: 26 14:11:47 -5.99 -3.62 -516.464882 2 1 +0.0002 iter: 27 14:12:46 -5.75 -3.61 -516.465149 2 1 +0.0002 iter: 28 14:13:45 -5.89 -3.70 -516.464691 2 1 +0.0001 iter: 29 14:14:44 -5.79 -3.68 -516.465034 2 1 +0.0002 iter: 30 14:15:43 -5.60 -3.81 -516.464646 2 1 +0.0001 iter: 31 14:16:42 -5.69 -3.85 -516.464976 2 1 +0.0001 iter: 32 14:17:41 -5.71 -3.87 -516.464431 2 1 +0.0001 iter: 33 14:18:39 -6.02 -3.86 -516.464674 2 1 +0.0001 iter: 34 14:19:38 -6.13 -3.91 -516.464415 2 1 +0.0000 iter: 35 14:20:37 -6.29 -3.89 -516.464601 2 1 +0.0000 iter: 36 14:21:36 -6.64 -3.90 -516.464360 2 1 +0.0000 iter: 37 14:22:36 -6.84 -3.90 -516.464553 2 1 +0.0000 iter: 38 14:23:35 -6.83 -3.91 -516.464425 2 1 -0.0000 iter: 39 14:24:33 -6.92 -3.94 -516.464565 2 1 -0.0000 iter: 40 14:25:32 -6.95 -3.92 -516.464343 2 1 -0.0001 iter: 41 14:26:31 -7.06 -3.98 -516.464472 2 1 -0.0001 iter: 42 14:27:30 -6.85 -3.97 -516.464361 2 1 -0.0001 iter: 43 14:28:29 -6.71 -4.03 -516.464495 2 1 -0.0001 Converged after 43 iterations. Dipole moment: (-60.558220, -56.563528, -0.262087) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000080) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 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, -0.000004) 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, -0.000003) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000014) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000013) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000006) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, 0.000025) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000006) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, -0.000042) 71 Ni ( 0.000000, 0.000000, -0.000005) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.559693 Potential: -535.254212 External: +0.000000 XC: -380.993353 Entropy (-ST): -0.470309 Local: +23.458531 -------------------------- Free energy: -516.699649 Extrapolated: -516.464495 Dipole-layer corrected work functions: 5.695989, 6.491140 eV Spin contamination: 0.000056 electrons Fermi level: -6.09356 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.15935 0.26283 -6.15936 0.26284 0 338 -6.12411 0.21604 -6.12411 0.21605 0 339 -6.03090 0.07404 -6.03090 0.07405 0 340 -6.02854 0.07136 -6.02854 0.07137 1 337 -6.12264 0.21380 -6.12264 0.21381 1 338 -6.09793 0.17393 -6.09793 0.17393 1 339 -6.08271 0.14865 -6.08272 0.14867 1 340 -6.05406 0.10405 -6.05407 0.10406 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00020 -0.00823 -0.30179 1 O -0.00079 -0.00786 0.58041 2 O -0.46194 -0.00788 -0.69252 3 O 0.46147 -0.00795 -0.69222 4 O -0.00258 -0.25360 -0.45921 5 O -0.00105 0.03791 0.45262 6 O 0.02767 0.01706 -0.03386 7 O -0.02852 0.01781 -0.03395 8 O 0.00601 -0.08655 0.39724 9 O 0.00802 -0.06217 -0.10028 10 O 0.06410 -0.15855 -0.01536 11 O -0.10171 -0.15809 -0.00582 12 O -0.00062 -0.06241 0.18327 13 O -0.01930 0.00363 0.01170 14 O -0.00019 0.02720 -0.36066 15 O -0.00039 0.02751 0.50307 16 O -0.44631 -0.00305 -0.68916 17 O 0.44660 -0.00333 -0.68911 18 O 0.00130 -0.29597 -0.65834 19 O -0.00127 -0.12904 0.66914 20 O -0.03983 -0.01215 -0.00300 21 O 0.03989 -0.01219 -0.00310 22 O -0.02633 0.04091 0.19029 23 O -0.00824 0.03788 0.30066 24 O -0.05697 0.01961 -0.02965 25 O 0.12293 0.02732 -0.02754 26 O 0.00284 0.07869 0.09357 27 O 0.12385 -0.07555 -0.12130 28 O -0.16997 -0.06291 -0.09415 29 O -0.00036 -0.01106 -0.35076 30 O 0.00023 0.00163 0.53133 31 O -0.45290 0.00703 -0.68248 32 O 0.45332 0.00704 -0.68242 33 O 0.00047 0.26517 -0.00635 34 O -0.00215 0.12466 0.64088 35 O 0.02871 0.01267 -0.03378 36 O -0.02803 0.01159 -0.03346 37 O 0.00886 -0.19916 0.24949 38 O -0.00952 -0.02625 -0.38572 39 O 0.10706 0.16847 0.05294 40 O -0.13734 0.16553 0.05335 41 O 0.00983 -0.19583 0.04766 42 O 0.00596 0.20108 0.06951 43 O -0.07322 0.09694 0.00497 44 O -0.00010 0.00159 1.39152 45 O -0.00043 -0.00135 1.37658 46 O -0.00055 -0.00434 1.38257 47 Ru 0.00008 0.00403 1.67605 48 Ru 0.00087 0.02156 -2.33245 49 Ru 0.00289 0.04442 0.01836 50 Ru 0.00238 -0.00517 -0.25140 51 Ru 0.01470 -0.03481 -0.26597 52 Ru 0.01571 0.32959 0.35395 53 Ru 0.05616 0.11786 1.07819 54 Ru -0.09142 -0.13616 -0.33882 55 Ru -0.00016 0.00637 1.71564 56 Ru 0.00047 0.01516 -2.29981 57 Ru -0.00028 -0.06470 0.18773 58 Ru 0.00049 -0.00670 -0.36428 59 Ru -0.00438 0.33114 -0.05437 60 Ru -0.02620 0.08378 0.81540 61 Ru 0.03447 0.17701 -0.16764 62 Ru -0.00025 -0.00578 1.70102 63 Ru 0.00005 -0.04678 -2.36120 64 Ru -0.00120 0.05779 0.04995 65 Ru 0.00126 -0.00541 -0.25992 66 Ru -0.01245 -0.16316 -0.11077 67 Ru 0.02596 -0.09161 0.04424 68 Ru 0.00459 0.21572 -0.26587 69 O 0.00217 -0.14654 -1.15980 70 Ni 0.01248 -0.21050 0.06193 71 Ni 0.00542 0.04614 0.17632 72 O 0.09286 -0.07310 0.01392 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197658 -0.006023 20.156310 ( 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 0.000113 -0.000509 23.385657 ( 0.0000, 0.0000, 0.0000) 9 O 3.199168 0.007644 22.782675 ( 0.0000, 0.0000, 0.0000) 10 O 1.241429 1.544687 21.430676 ( 0.0000, 0.0000, 0.0000) 11 O 5.154585 1.544689 21.430272 ( 0.0000, 0.0000, 0.0000) 12 O 0.000911 0.022919 25.756834 ( 0.0000, 0.0000, 0.0000) 13 O 4.418019 1.607496 24.698270 ( 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 3.197544 3.098934 20.161389 ( 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 0.000149 3.087745 23.377220 ( 0.0000, 0.0000, 0.0000) 23 O 3.199061 3.112731 22.634464 ( 0.0000, 0.0000, 0.0000) 24 O 1.248520 4.664742 21.408602 ( 0.0000, 0.0000, 0.0000) 25 O 5.146802 4.663876 21.406833 ( 0.0000, 0.0000, 0.0000) 26 O 0.003150 3.082724 25.898592 ( 0.0000, 0.0000, 0.0000) 27 O 4.397706 4.688466 24.800606 ( 0.0000, 0.0000, 0.0000) 28 O 1.998909 4.688647 24.795044 ( 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 3.197539 6.245446 20.164290 ( 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 -0.001669 6.242413 23.373362 ( 0.0000, 0.0000, 0.0000) 38 O 3.199484 6.232255 22.574969 ( 0.0000, 0.0000, 0.0000) 39 O 1.234734 7.785247 21.432345 ( 0.0000, 0.0000, 0.0000) 40 O 5.160672 7.785660 21.431560 ( 0.0000, 0.0000, 0.0000) 41 O 0.001497 6.287969 25.891244 ( 0.0000, 0.0000, 0.0000) 42 O 4.409650 7.735019 24.707609 ( 0.0000, 0.0000, 0.0000) 43 O 1.985927 7.734575 24.703799 ( 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 0.000058 0.003537 21.454148 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197892 1.506576 21.442585 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197308 -0.050454 24.894008 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001562 1.642896 24.767293 ( 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 0.000196 3.108900 21.451444 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198036 4.680346 21.381753 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198492 3.183663 24.491632 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000197 6.216170 21.453629 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197600 7.810809 21.457406 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000354 7.713835 24.744560 ( 0.0000, 0.0000, 0.0000) 69 O 3.186700 0.060330 26.589150 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198159 6.194011 24.552268 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000092 4.681460 24.663554 ( 0.0000, 0.0000, 1.1000) 72 O 1.978082 1.609429 24.694258 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:31:04 -1.57 +inf -516.989479 3 1 -0.0002 iter: 2 14:32:02 -2.42 -2.44 -517.052172 3 1 -0.0003 iter: 3 14:33:01 -2.94 -2.22 -517.422296 3 1 -0.0001 iter: 4 14:34:00 -3.27 -2.16 -516.619384 3 1 -0.0002 iter: 5 14:34:59 -3.51 -2.77 -516.588120 3 1 -0.0003 iter: 6 14:35:58 -4.02 -2.82 -516.579642 2 1 -0.0003 iter: 7 14:36:57 -4.31 -2.91 -516.575360 3 1 -0.0002 iter: 8 14:37:56 -4.44 -2.90 -516.593182 3 1 -0.0002 iter: 9 14:38:55 -4.72 -2.80 -516.569928 2 1 -0.0003 iter: 10 14:39:54 -4.51 -3.04 -516.567310 3 1 -0.0001 iter: 11 14:40:53 -4.33 -3.09 -516.564031 2 1 +0.0000 iter: 12 14:41:52 -4.56 -3.21 -516.572409 3 1 +0.0001 iter: 13 14:42:51 -4.57 -3.03 -516.562065 2 1 +0.0001 iter: 14 14:43:49 -4.58 -3.25 -516.561568 2 1 +0.0000 iter: 15 14:44:48 -4.53 -3.39 -516.561279 2 1 +0.0000 iter: 16 14:45:47 -4.67 -3.39 -516.563965 2 1 +0.0000 iter: 17 14:46:46 -5.26 -3.35 -516.561403 2 1 +0.0000 iter: 18 14:47:45 -5.42 -3.49 -516.561868 2 1 -0.0000 iter: 19 14:48:44 -5.35 -3.53 -516.561507 2 1 -0.0000 iter: 20 14:49:42 -5.71 -3.57 -516.562487 2 1 -0.0000 iter: 21 14:50:41 -6.05 -3.47 -516.561051 2 1 -0.0000 iter: 22 14:51:40 -6.12 -3.56 -516.561174 2 1 -0.0001 iter: 23 14:52:40 -5.91 -3.63 -516.560931 2 1 -0.0001 iter: 24 14:53:39 -5.81 -3.67 -516.561385 2 1 -0.0001 iter: 25 14:54:38 -6.33 -3.62 -516.560534 2 1 -0.0001 iter: 26 14:55:36 -6.01 -3.70 -516.560772 2 1 -0.0001 iter: 27 14:56:35 -5.55 -3.75 -516.560520 2 1 -0.0000 iter: 28 14:57:34 -5.51 -3.85 -516.560854 2 1 -0.0001 iter: 29 14:58:33 -5.86 -3.78 -516.559844 2 1 +0.0001 iter: 30 14:59:32 -5.94 -3.76 -516.560181 2 1 +0.0001 iter: 31 15:00:31 -5.76 -4.00 -516.560118 2 1 +0.0001 iter: 32 15:01:29 -6.02 -3.98 -516.560292 2 1 +0.0002 iter: 33 15:02:29 -6.59 -3.95 -516.559967 2 1 +0.0001 iter: 34 15:03:27 -6.77 -3.90 -516.560238 2 1 +0.0000 iter: 35 15:04:26 -6.72 -3.98 -516.560171 2 1 +0.0001 iter: 36 15:05:25 -6.87 -4.00 -516.560216 2 1 +0.0000 iter: 37 15:06:24 -7.08 -4.02 -516.559982 2 1 +0.0001 Converged after 37 iterations. Dipole moment: (-60.007934, -51.908436, -0.248480) |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, 0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000008) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000013) 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, -0.000002) 61 Ru ( 0.000000, 0.000000, 0.000033) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000007) 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, 0.000006) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000017) 71 Ni ( 0.000000, 0.000000, -0.000003) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.071110 Potential: -536.439176 External: +0.000000 XC: -381.394865 Entropy (-ST): -0.476807 Local: +23.441352 -------------------------- Free energy: -516.798386 Extrapolated: -516.559982 Dipole-layer corrected work functions: 5.697101, 6.450969 eV Spin contamination: 0.000044 electrons Fermi level: -6.07404 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13505 0.25737 -6.13504 0.25736 0 338 -6.09810 0.20602 -6.09810 0.20602 0 339 -6.01288 0.07580 -6.01288 0.07579 0 340 -6.00865 0.07096 -6.00865 0.07096 1 337 -6.10551 0.21746 -6.10550 0.21745 1 338 -6.07580 0.16960 -6.07579 0.16960 1 339 -6.06365 0.14941 -6.06364 0.14941 1 340 -6.03813 0.10928 -6.03813 0.10928 Gap: 0.011 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 -0.00811 -0.31420 1 O -0.00008 -0.01122 0.55462 2 O -0.46327 -0.00675 -0.69334 3 O 0.46317 -0.00681 -0.69314 4 O 0.00216 -0.00121 -0.02420 5 O 0.00061 0.02939 0.42029 6 O 0.04022 0.01014 -0.03604 7 O -0.04041 0.01014 -0.03670 8 O 0.00364 -0.01896 0.03215 9 O -0.00911 0.01062 -0.00248 10 O 0.00783 -0.02680 -0.02966 11 O -0.00959 -0.02931 -0.02308 12 O -0.00498 0.01167 -0.01719 13 O 0.01379 0.00599 0.02148 14 O 0.00009 0.01508 -0.35934 15 O -0.00004 0.02517 0.50607 16 O -0.44909 -0.00384 -0.68815 17 O 0.44924 -0.00389 -0.68824 18 O 0.00037 -0.01123 -0.09987 19 O 0.00126 -0.13388 0.64997 20 O -0.03175 -0.00744 -0.00701 21 O 0.03171 -0.00753 -0.00693 22 O -0.00892 0.04414 0.04237 23 O 0.00292 0.03483 0.06151 24 O -0.02363 0.03666 0.01987 25 O 0.02731 0.03865 0.02420 26 O -0.00732 0.00959 0.00822 27 O 0.03242 -0.00511 -0.02508 28 O -0.03117 0.00938 -0.00629 29 O 0.00002 -0.00190 -0.34672 30 O 0.00019 0.00341 0.54181 31 O -0.45791 0.00716 -0.68115 32 O 0.45795 0.00710 -0.68123 33 O 0.00186 0.02607 0.01442 34 O -0.00101 0.13407 0.63405 35 O 0.02343 0.00691 -0.03371 36 O -0.02304 0.00699 -0.03490 37 O 0.01581 -0.01459 0.02244 38 O -0.01086 -0.01306 -0.06089 39 O 0.03392 0.01758 -0.02262 40 O -0.03436 0.01841 -0.02305 41 O -0.00556 -0.04910 -0.00602 42 O 0.01122 0.04967 0.03816 43 O -0.01999 0.03482 0.04094 44 O 0.00005 -0.00630 1.38607 45 O -0.00016 0.00235 1.36143 46 O -0.00008 0.00758 1.37098 47 Ru 0.00009 0.00591 1.68627 48 Ru 0.00030 0.03402 -2.37416 49 Ru 0.00098 0.00182 0.02773 50 Ru 0.00025 0.03006 -0.26818 51 Ru 0.00185 -0.01419 -0.09454 52 Ru 0.00556 -0.01501 0.04696 53 Ru 0.00531 0.00601 0.12373 54 Ru -0.02930 -0.06844 -0.08409 55 Ru -0.00004 0.00341 1.71655 56 Ru -0.00016 0.00522 -2.33827 57 Ru 0.00003 -0.09833 0.17544 58 Ru -0.00037 -0.00498 -0.36394 59 Ru -0.00327 0.08733 -0.02348 60 Ru -0.00707 0.07843 0.17688 61 Ru 0.01721 0.04919 -0.12100 62 Ru -0.00007 -0.00414 1.70228 63 Ru -0.00006 -0.04939 -2.38782 64 Ru -0.00012 0.08690 0.08961 65 Ru -0.00064 -0.03904 -0.27151 66 Ru -0.00116 -0.07207 -0.01050 67 Ru 0.00801 0.00393 -0.04313 68 Ru 0.00622 0.06757 -0.05665 69 O 0.01607 0.00582 -0.09475 70 Ni -0.00190 -0.02324 -0.01050 71 Ni 0.00276 0.02157 0.00920 72 O -0.00896 0.00292 0.01928 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197691 -0.007723 20.154882 ( 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 -0.000611 -0.002139 23.388310 ( 0.0000, 0.0000, 0.0000) 9 O 3.199483 0.006387 22.779751 ( 0.0000, 0.0000, 0.0000) 10 O 1.242117 1.542794 21.429994 ( 0.0000, 0.0000, 0.0000) 11 O 5.153628 1.542973 21.429367 ( 0.0000, 0.0000, 0.0000) 12 O 0.000669 0.021777 25.756389 ( 0.0000, 0.0000, 0.0000) 13 O 4.418172 1.606632 24.697662 ( 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 3.197522 3.097678 20.158593 ( 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 -0.000563 3.087133 23.376864 ( 0.0000, 0.0000, 0.0000) 23 O 3.198954 3.112845 22.638850 ( 0.0000, 0.0000, 0.0000) 24 O 1.247718 4.664958 21.409106 ( 0.0000, 0.0000, 0.0000) 25 O 5.147973 4.664260 21.407275 ( 0.0000, 0.0000, 0.0000) 26 O 0.003152 3.081655 25.895869 ( 0.0000, 0.0000, 0.0000) 27 O 4.399399 4.687755 24.797021 ( 0.0000, 0.0000, 0.0000) 28 O 1.996558 4.688115 24.791677 ( 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 3.197575 6.246601 20.165457 ( 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 -0.001619 6.239641 23.374878 ( 0.0000, 0.0000, 0.0000) 38 O 3.199382 6.230987 22.572755 ( 0.0000, 0.0000, 0.0000) 39 O 1.235382 7.785877 21.432620 ( 0.0000, 0.0000, 0.0000) 40 O 5.159855 7.786103 21.431382 ( 0.0000, 0.0000, 0.0000) 41 O 0.002299 6.285887 25.890725 ( 0.0000, 0.0000, 0.0000) 42 O 4.409673 7.736710 24.708251 ( 0.0000, 0.0000, 0.0000) 43 O 1.985318 7.736013 24.702092 ( 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 0.000057 0.002964 21.450772 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198043 1.506679 21.444183 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197219 -0.050640 24.894487 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000645 1.640137 24.762238 ( 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 0.000136 3.110081 21.450100 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197877 4.680861 21.386445 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198607 3.183935 24.491743 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000280 6.214502 21.453288 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197889 7.810709 21.455708 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000388 7.714500 24.742743 ( 0.0000, 0.0000, 0.0000) 69 O 3.186475 0.057722 26.585644 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197964 6.193007 24.551136 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000059 4.679737 24.664569 ( 0.0000, 0.0000, 1.1000) 72 O 1.978218 1.607043 24.692553 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:08:59 -2.77 +inf -519.780831 3 1 +0.0001 iter: 2 15:09:57 -1.90 -1.90 -553.841221 4 1 +0.0000 iter: 3 15:10:56 -2.13 -1.37 -516.653540 4 1 +0.0000 iter: 4 15:11:55 -3.01 -2.67 -516.586001 3 1 +0.0000 iter: 5 15:12:54 -3.56 -3.01 -516.574645 2 1 +0.0000 iter: 6 15:13:52 -4.25 -3.19 -516.580807 3 1 +0.0000 iter: 7 15:14:51 -4.42 -2.88 -516.562439 3 1 +0.0000 iter: 8 15:15:50 -4.99 -3.47 -516.561123 2 1 +0.0000 iter: 9 15:16:48 -5.21 -3.50 -516.560312 1 1 +0.0000 iter: 10 15:17:47 -5.71 -3.62 -516.560069 2 1 +0.0000 iter: 11 15:18:45 -5.75 -3.58 -516.562202 2 1 +0.0000 iter: 12 15:19:44 -5.96 -3.51 -516.560471 2 1 -0.0000 iter: 13 15:20:43 -5.97 -3.78 -516.560557 2 1 +0.0000 iter: 14 15:21:41 -6.16 -3.80 -516.560273 2 1 -0.0000 iter: 15 15:22:40 -6.37 -3.90 -516.560692 2 1 +0.0000 iter: 16 15:23:40 -6.41 -3.82 -516.560070 2 1 +0.0000 iter: 17 15:24:39 -6.26 -4.00 -516.560096 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-59.914808, -51.254448, -0.250119) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000035) 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, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 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, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000004) 55 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000026) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000009) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000010) 71 Ni ( 0.000000, 0.000000, -0.000003) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.043995 Potential: -537.268961 External: +0.000000 XC: -381.509804 Entropy (-ST): -0.476939 Local: +23.413143 -------------------------- Free energy: -516.798565 Extrapolated: -516.560096 Dipole-layer corrected work functions: 5.694835, 6.453673 eV Spin contamination: 0.000029 electrons Fermi level: -6.07425 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13583 0.25802 -6.13583 0.25802 0 338 -6.09708 0.20406 -6.09708 0.20406 0 339 -6.01278 0.07542 -6.01277 0.07542 0 340 -6.00936 0.07151 -6.00936 0.07151 1 337 -6.10556 0.21721 -6.10556 0.21720 1 338 -6.07668 0.17070 -6.07668 0.17070 1 339 -6.06367 0.14910 -6.06367 0.14910 1 340 -6.03853 0.10953 -6.03853 0.10953 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.00727 -0.30242 1 O 0.00007 -0.01297 0.55404 2 O -0.46390 -0.00663 -0.69022 3 O 0.46382 -0.00668 -0.69007 4 O -0.00086 -0.02320 -0.02298 5 O 0.00113 0.02072 0.42102 6 O 0.03950 0.00461 -0.05960 7 O -0.03971 0.00447 -0.05945 8 O -0.00329 -0.01225 0.02966 9 O 0.00161 0.00274 -0.03159 10 O 0.00205 -0.01670 -0.00917 11 O -0.00654 -0.01444 -0.01165 12 O -0.00055 0.00696 0.02401 13 O -0.01599 -0.00813 -0.00220 14 O -0.00007 0.01186 -0.35059 15 O -0.00003 0.02331 0.50752 16 O -0.44990 -0.00394 -0.68440 17 O 0.45001 -0.00399 -0.68444 18 O 0.00092 -0.00964 -0.01832 19 O 0.00211 -0.14211 0.65251 20 O -0.04298 -0.00042 -0.00226 21 O 0.04280 -0.00038 -0.00239 22 O -0.00308 -0.01542 0.00111 23 O 0.00010 0.00229 -0.02626 24 O -0.00337 0.01010 0.00392 25 O 0.00929 0.01433 0.00804 26 O 0.00156 0.00322 0.01314 27 O -0.00711 -0.00078 -0.00823 28 O 0.00189 -0.00051 -0.00348 29 O 0.00012 0.00010 -0.33924 30 O 0.00022 0.00452 0.54236 31 O -0.45881 0.00731 -0.67819 32 O 0.45879 0.00728 -0.67828 33 O -0.00022 0.03262 0.00863 34 O 0.00149 0.14302 0.63211 35 O 0.03154 0.00139 -0.05648 36 O -0.03152 0.00147 -0.05604 37 O 0.00160 0.00027 0.01495 38 O -0.00107 -0.01884 -0.01916 39 O -0.00228 0.00895 0.00862 40 O -0.00200 0.00394 0.00683 41 O -0.00191 -0.03535 -0.02273 42 O -0.01897 0.00344 -0.01083 43 O 0.01228 0.00059 -0.01068 44 O 0.00012 -0.00886 1.40554 45 O -0.00015 0.00445 1.37782 46 O 0.00004 0.00885 1.38761 47 Ru 0.00000 0.00620 1.68254 48 Ru 0.00021 0.03574 -2.36205 49 Ru -0.00019 0.01566 -0.00829 50 Ru 0.00020 0.03355 -0.27208 51 Ru 0.00008 -0.00910 0.05108 52 Ru -0.00571 0.03903 -0.01483 53 Ru -0.00032 0.01144 -0.01058 54 Ru 0.01401 0.02856 0.05991 55 Ru -0.00003 0.00284 1.71194 56 Ru -0.00013 0.00376 -2.32887 57 Ru 0.00014 -0.08571 0.16115 58 Ru -0.00020 -0.00312 -0.36806 59 Ru 0.00206 -0.04399 0.00594 60 Ru 0.00280 -0.04616 -0.07847 61 Ru -0.01189 -0.00452 0.03091 62 Ru -0.00010 -0.00384 1.69658 63 Ru -0.00010 -0.04883 -2.37509 64 Ru -0.00059 0.06143 0.11349 65 Ru -0.00011 -0.04522 -0.27116 66 Ru 0.00492 0.06435 0.02603 67 Ru -0.00489 -0.01073 0.04607 68 Ru -0.00412 -0.06672 -0.00074 69 O -0.00105 -0.00375 0.03670 70 Ni 0.00126 0.01252 0.01459 71 Ni 0.00305 0.03824 -0.00666 72 O 0.01974 -0.02022 -0.01169 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197674 -0.007953 20.154427 ( 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 -0.000582 -0.002119 23.388475 ( 0.0000, 0.0000, 0.0000) 9 O 3.199547 0.006430 22.779700 ( 0.0000, 0.0000, 0.0000) 10 O 1.242011 1.542641 21.429909 ( 0.0000, 0.0000, 0.0000) 11 O 5.153693 1.542842 21.429281 ( 0.0000, 0.0000, 0.0000) 12 O 0.000685 0.021983 25.756917 ( 0.0000, 0.0000, 0.0000) 13 O 4.417940 1.606624 24.697632 ( 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 3.197529 3.097637 20.158284 ( 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 -0.000581 3.087391 23.377280 ( 0.0000, 0.0000, 0.0000) 23 O 3.198939 3.112876 22.637745 ( 0.0000, 0.0000, 0.0000) 24 O 1.247738 4.665096 21.408905 ( 0.0000, 0.0000, 0.0000) 25 O 5.147983 4.664440 21.407125 ( 0.0000, 0.0000, 0.0000) 26 O 0.003150 3.082250 25.896314 ( 0.0000, 0.0000, 0.0000) 27 O 4.399121 4.687512 24.797234 ( 0.0000, 0.0000, 0.0000) 28 O 1.996879 4.687865 24.792004 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197561 6.247032 20.165211 ( 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 -0.001627 6.239659 23.374908 ( 0.0000, 0.0000, 0.0000) 38 O 3.199371 6.231140 22.572773 ( 0.0000, 0.0000, 0.0000) 39 O 1.235385 7.785982 21.432679 ( 0.0000, 0.0000, 0.0000) 40 O 5.159827 7.786173 21.431397 ( 0.0000, 0.0000, 0.0000) 41 O 0.002286 6.285726 25.890376 ( 0.0000, 0.0000, 0.0000) 42 O 4.409510 7.736630 24.708281 ( 0.0000, 0.0000, 0.0000) 43 O 1.985419 7.735886 24.702141 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000054 0.002908 21.451497 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197996 1.507070 21.443875 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197223 -0.050345 24.894998 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000762 1.640523 24.763062 ( 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 0.000140 3.109815 21.450336 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197910 4.680497 21.385758 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198529 3.183952 24.491809 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000235 6.215044 21.453476 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197841 7.810584 21.456153 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000326 7.714146 24.742908 ( 0.0000, 0.0000, 0.0000) 69 O 3.186567 0.057503 26.586062 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198006 6.193069 24.551579 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000103 4.680326 24.664464 ( 0.0000, 0.0000, 1.1000) 72 O 1.978353 1.606962 24.692500 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:27:12 -3.91 +inf -516.863679 3 1 +0.0000 iter: 2 15:28:12 -2.75 -2.32 -522.232397 3 1 +0.0000 iter: 3 15:29:10 -2.97 -1.76 -516.613297 3 1 +0.0000 iter: 4 15:30:09 -3.58 -2.79 -516.565532 3 1 -0.0000 iter: 5 15:31:08 -4.05 -3.38 -516.561397 2 1 -0.0000 iter: 6 15:32:07 -4.81 -3.64 -516.562473 2 1 -0.0000 iter: 7 15:33:06 -5.00 -3.63 -516.560138 2 1 -0.0000 iter: 8 15:34:05 -5.44 -3.67 -516.560008 2 1 -0.0000 iter: 9 15:35:04 -5.65 -3.98 -516.559992 2 1 -0.0000 iter: 10 15:36:03 -6.13 -4.20 -516.560364 2 1 +0.0000 Converged after 10 iterations. Dipole moment: (-59.920119, -51.255300, -0.249630) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000009) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 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, -0.000000) 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, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000009) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000007) 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, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000023) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000018) 71 Ni ( 0.000000, 0.000000, -0.000005) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.411856 Potential: -536.681295 External: +0.000000 XC: -381.476352 Entropy (-ST): -0.476889 Local: +23.423871 -------------------------- Free energy: -516.798809 Extrapolated: -516.560364 Dipole-layer corrected work functions: 5.695994, 6.453350 eV Spin contamination: 0.000052 electrons Fermi level: -6.07467 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13676 0.25863 -6.13676 0.25862 0 338 -6.09691 0.20312 -6.09691 0.20313 0 339 -6.01344 0.07571 -6.01344 0.07571 0 340 -6.00986 0.07160 -6.00986 0.07160 1 337 -6.10558 0.21659 -6.10557 0.21659 1 338 -6.07758 0.17152 -6.07758 0.17152 1 339 -6.06401 0.14897 -6.06401 0.14897 1 340 -6.03888 0.10944 -6.03889 0.10944 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00778 -0.31049 1 O -0.00002 -0.01277 0.55088 2 O -0.46145 -0.00675 -0.69627 3 O 0.46138 -0.00679 -0.69611 4 O -0.00056 0.01291 -0.02024 5 O 0.00114 0.02227 0.38123 6 O 0.04275 0.00478 -0.05788 7 O -0.04300 0.00468 -0.05797 8 O 0.00432 -0.01401 -0.07660 9 O -0.00170 0.00273 0.01370 10 O -0.01575 0.01225 -0.01204 11 O 0.01883 0.01007 -0.01108 12 O -0.00063 0.03501 0.03093 13 O -0.02851 -0.00066 0.00999 14 O -0.00002 0.01407 -0.35769 15 O -0.00003 0.02377 0.51148 16 O -0.44746 -0.00383 -0.69024 17 O 0.44756 -0.00389 -0.69034 18 O 0.00074 0.03084 0.02691 19 O 0.00223 -0.14217 0.63876 20 O -0.03753 -0.00130 -0.00751 21 O 0.03733 -0.00132 -0.00746 22 O 0.00006 0.02356 -0.00128 23 O 0.00148 -0.00777 -0.11514 24 O 0.01802 0.01238 0.00094 25 O -0.02150 0.01455 0.00609 26 O -0.00159 -0.03327 0.03657 27 O -0.03627 0.00968 0.01685 28 O 0.04267 0.00665 0.02366 29 O 0.00007 -0.00139 -0.34642 30 O 0.00016 0.00414 0.53963 31 O -0.45626 0.00728 -0.68400 32 O 0.45624 0.00724 -0.68410 33 O -0.00039 -0.00403 -0.01957 34 O 0.00089 0.14505 0.62715 35 O 0.03062 0.00250 -0.05484 36 O -0.03056 0.00262 -0.05493 37 O 0.00461 0.01056 -0.00138 38 O -0.00221 0.05295 0.00704 39 O -0.01250 -0.01454 -0.00536 40 O 0.01643 -0.01414 -0.00492 41 O -0.00662 -0.00513 -0.04659 42 O -0.01972 -0.02881 -0.00567 43 O 0.02166 -0.03020 0.00789 44 O 0.00010 -0.00816 1.41596 45 O -0.00013 0.00443 1.38742 46 O 0.00006 0.00821 1.39831 47 Ru 0.00004 0.00619 1.67609 48 Ru 0.00022 0.03523 -2.36282 49 Ru 0.00010 0.01124 -0.00443 50 Ru 0.00019 0.03071 -0.27596 51 Ru -0.00088 -0.00588 0.01436 52 Ru -0.00244 0.01333 -0.00911 53 Ru -0.00052 0.00118 -0.05964 54 Ru 0.00263 0.00047 0.02556 55 Ru -0.00003 0.00270 1.70501 56 Ru -0.00016 0.00368 -2.32984 57 Ru 0.00007 -0.08803 0.14417 58 Ru -0.00011 -0.00307 -0.36871 59 Ru 0.00055 -0.01813 -0.00155 60 Ru 0.00207 -0.02262 -0.02854 61 Ru -0.00534 0.00492 -0.00854 62 Ru -0.00007 -0.00377 1.69050 63 Ru -0.00005 -0.04839 -2.37583 64 Ru -0.00044 0.06845 0.10787 65 Ru -0.00025 -0.04142 -0.27596 66 Ru 0.00300 0.01941 0.01212 67 Ru -0.00140 0.00271 0.00144 68 Ru -0.00093 -0.04860 0.00546 69 O 0.00429 0.01037 0.09386 70 Ni 0.00016 0.01072 0.00494 71 Ni 0.00148 0.02833 -0.00115 72 O 0.00692 0.01146 0.00832 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197150 -0.012423 20.141995 ( 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 0.001663 0.000751 23.389407 ( 0.0000, 0.0000, 0.0000) 9 O 3.200660 0.009845 22.783039 ( 0.0000, 0.0000, 0.0000) 10 O 1.237689 1.541372 21.428073 ( 0.0000, 0.0000, 0.0000) 11 O 5.157221 1.541887 21.428033 ( 0.0000, 0.0000, 0.0000) 12 O 0.001515 0.031334 25.773567 ( 0.0000, 0.0000, 0.0000) 13 O 4.410964 1.607642 24.698209 ( 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 3.197795 3.098640 20.153478 ( 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 -0.000072 3.097622 23.390916 ( 0.0000, 0.0000, 0.0000) 23 O 3.198864 3.114185 22.597766 ( 0.0000, 0.0000, 0.0000) 24 O 1.249451 4.669744 21.402566 ( 0.0000, 0.0000, 0.0000) 25 O 5.146580 4.670159 21.402702 ( 0.0000, 0.0000, 0.0000) 26 O 0.002956 3.102719 25.914226 ( 0.0000, 0.0000, 0.0000) 27 O 4.387967 4.681185 24.809580 ( 0.0000, 0.0000, 0.0000) 28 O 2.010506 4.681072 24.808004 ( 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 3.197176 6.259403 20.155902 ( 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 -0.001474 6.244412 23.373905 ( 0.0000, 0.0000, 0.0000) 38 O 3.198839 6.238786 22.576244 ( 0.0000, 0.0000, 0.0000) 39 O 1.234685 7.788496 21.433160 ( 0.0000, 0.0000, 0.0000) 40 O 5.160039 7.787957 21.431448 ( 0.0000, 0.0000, 0.0000) 41 O 0.000135 6.283483 25.879425 ( 0.0000, 0.0000, 0.0000) 42 O 4.404589 7.732295 24.709043 ( 0.0000, 0.0000, 0.0000) 43 O 1.989574 7.730312 24.708516 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000030 0.002636 21.477329 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196486 1.518334 21.432443 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197686 -0.041782 24.910511 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005637 1.657582 24.795172 ( 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 0.000265 3.101243 21.459474 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199059 4.669578 21.358873 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196515 3.184308 24.492983 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001107 6.232932 21.458982 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196038 7.808312 21.471180 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001211 7.704239 24.751115 ( 0.0000, 0.0000, 0.0000) 69 O 3.190247 0.056419 26.604480 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.199527 6.196363 24.567870 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.001518 4.701315 24.659889 ( 0.0000, 0.0000, 1.1000) 72 O 1.982345 1.608167 24.694317 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:38:36 -1.35 +inf -526.616156 4 1 +0.0000 iter: 2 15:39:35 -1.12 -1.57 -661.291766 34 1 -0.0000 iter: 3 15:40:34 -1.43 -1.14 -519.771704 36 1 +0.0000 iter: 4 15:41:33 -1.97 -1.90 -517.006378 4 1 +0.0000 iter: 5 15:42:33 -2.21 -2.29 -516.756073 3 1 -0.0000 iter: 6 15:43:31 -3.24 -2.34 -516.547272 3 1 -0.0000 iter: 7 15:44:30 -3.64 -2.74 -516.526870 3 1 -0.0000 iter: 8 15:45:29 -3.78 -2.83 -516.518032 3 1 -0.0000 iter: 9 15:46:28 -4.35 -2.80 -516.514845 3 1 +0.0000 iter: 10 15:47:27 -4.30 -2.90 -516.502951 2 1 -0.0000 iter: 11 15:48:26 -4.17 -2.98 -516.500650 2 1 -0.0000 iter: 12 15:49:25 -4.55 -3.08 -516.499179 2 1 +0.0000 iter: 13 15:50:23 -4.79 -3.12 -516.505758 2 1 -0.0000 iter: 14 15:51:22 -4.92 -3.01 -516.497305 2 1 -0.0000 iter: 15 15:52:21 -4.77 -3.20 -516.498146 2 1 -0.0000 iter: 16 15:53:19 -4.44 -3.20 -516.495970 3 1 -0.0000 iter: 17 15:54:18 -4.57 -3.33 -516.498004 2 1 -0.0000 iter: 18 15:55:18 -4.81 -3.26 -516.494431 3 1 -0.0000 iter: 19 15:56:17 -5.07 -3.36 -516.494352 2 1 -0.0000 iter: 20 15:57:15 -5.11 -3.51 -516.493919 2 1 -0.0000 iter: 21 15:58:14 -5.26 -3.51 -516.494282 2 1 -0.0000 iter: 22 15:59:12 -5.73 -3.57 -516.493756 2 1 +0.0000 iter: 23 16:00:12 -5.95 -3.52 -516.494280 2 1 +0.0000 iter: 24 16:01:11 -5.97 -3.62 -516.494014 2 1 +0.0000 iter: 25 16:02:09 -6.07 -3.64 -516.494193 2 1 +0.0000 iter: 26 16:03:08 -6.20 -3.68 -516.493807 2 1 +0.0001 iter: 27 16:04:06 -6.36 -3.64 -516.494094 2 1 +0.0001 iter: 28 16:05:05 -6.25 -3.73 -516.493851 2 1 +0.0001 iter: 29 16:06:04 -5.90 -3.73 -516.493945 2 1 +0.0001 iter: 30 16:07:03 -5.88 -3.83 -516.493607 2 1 +0.0001 iter: 31 16:08:02 -5.96 -3.77 -516.494078 2 1 +0.0001 iter: 32 16:09:01 -5.94 -3.91 -516.493755 2 1 +0.0001 iter: 33 16:10:01 -5.79 -3.95 -516.493915 2 1 +0.0001 iter: 34 16:11:00 -5.94 -3.96 -516.493595 2 1 +0.0000 iter: 35 16:11:59 -6.31 -3.92 -516.493906 2 1 +0.0000 iter: 36 16:12:57 -6.50 -3.95 -516.493711 2 1 +0.0000 iter: 37 16:13:56 -6.53 -3.97 -516.493830 2 1 +0.0000 iter: 38 16:14:55 -6.83 -3.96 -516.493662 2 1 +0.0000 iter: 39 16:15:55 -7.10 -3.98 -516.493838 2 1 -0.0000 iter: 40 16:16:53 -7.13 -3.98 -516.493729 2 1 +0.0000 iter: 41 16:17:52 -7.10 -4.01 -516.493817 2 1 +0.0000 Converged after 41 iterations. Dipole moment: (-60.235820, -52.479986, -0.240258) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000029) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 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, 0.000006) 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, 0.000007) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000005) 71 Ni ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.942394 Potential: -535.518346 External: +0.000000 XC: -381.098076 Entropy (-ST): -0.476650 Local: +23.418535 -------------------------- Free energy: -516.732142 Extrapolated: -516.493817 Dipole-layer corrected work functions: 5.697370, 6.426292 eV Spin contamination: 0.000009 electrons Fermi level: -6.06183 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12471 0.25953 -6.12471 0.25953 0 338 -6.08573 0.20576 -6.08573 0.20575 0 339 -6.00732 0.08386 -6.00732 0.08386 0 340 -5.99661 0.07114 -5.99661 0.07114 1 337 -6.09032 0.21291 -6.09032 0.21290 1 338 -6.06432 0.17082 -6.06432 0.17082 1 339 -6.04916 0.14567 -6.04916 0.14567 1 340 -6.02416 0.10670 -6.02416 0.10669 Gap: 0.014 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00006 -0.00398 -0.30445 1 O -0.00012 -0.00426 0.54119 2 O -0.45695 -0.00754 -0.69916 3 O 0.45625 -0.00787 -0.69882 4 O -0.00184 0.01391 0.25553 5 O 0.00068 0.00964 0.49195 6 O 0.05303 0.00580 -0.06271 7 O -0.05344 0.00702 -0.06215 8 O -0.02079 -0.03119 0.16033 9 O -0.03176 -0.00280 -0.04926 10 O 0.09276 0.04728 0.06973 11 O -0.09360 0.04174 0.06333 12 O -0.00217 -0.10545 -0.06933 13 O 0.19044 0.03818 0.11343 14 O -0.00009 0.02149 -0.35367 15 O -0.00029 0.02010 0.49930 16 O -0.44127 -0.00262 -0.69416 17 O 0.44162 -0.00288 -0.69400 18 O -0.00345 -0.07353 -0.08700 19 O 0.00109 -0.15383 0.69618 20 O -0.03992 0.00423 -0.00115 21 O 0.03935 0.00388 -0.00275 22 O 0.00853 -0.05302 -0.08303 23 O -0.00898 0.04408 0.75213 24 O -0.05212 -0.02457 0.02193 25 O 0.07850 -0.03130 0.01846 26 O 0.00315 -0.05528 -0.00514 27 O 0.15833 0.17131 0.00676 28 O -0.18649 0.18796 0.02397 29 O -0.00039 -0.00658 -0.34720 30 O 0.00000 0.00550 0.52702 31 O -0.45136 0.00722 -0.68798 32 O 0.45143 0.00745 -0.68798 33 O -0.00182 -0.18000 0.12483 34 O 0.00357 0.19691 0.65107 35 O 0.05221 0.00087 -0.08232 36 O -0.05205 -0.00029 -0.08165 37 O 0.00356 0.02862 0.05916 38 O -0.00419 -0.20920 -0.08494 39 O 0.04779 0.02766 0.09827 40 O -0.04338 0.04007 0.10689 41 O -0.00117 -0.23976 0.25449 42 O 0.09329 0.11287 0.06968 43 O -0.07227 0.11115 0.05249 44 O -0.00021 -0.00624 1.40235 45 O -0.00042 0.00413 1.37136 46 O -0.00051 0.00372 1.38033 47 Ru 0.00019 0.00667 1.67184 48 Ru 0.00101 0.03541 -2.36929 49 Ru 0.00098 -0.03317 -0.00690 50 Ru 0.00078 -0.01405 -0.22180 51 Ru -0.01797 0.06047 -0.30565 52 Ru 0.02671 -0.40002 -0.02990 53 Ru 0.00479 -0.15935 -0.11686 54 Ru -0.08805 -0.14264 -0.14441 55 Ru -0.00006 0.00260 1.70422 56 Ru 0.00006 0.00291 -2.33318 57 Ru 0.00001 -0.08351 0.01257 58 Ru 0.00098 -0.01454 -0.33949 59 Ru -0.01260 0.34364 -0.06808 60 Ru -0.01151 0.54139 0.34066 61 Ru 0.04824 -0.04965 -0.58752 62 Ru -0.00020 -0.00448 1.69159 63 Ru 0.00062 -0.05137 -2.38547 64 Ru -0.00068 0.12648 0.09599 65 Ru -0.00045 -0.00042 -0.22068 66 Ru -0.02684 -0.45103 -0.18699 67 Ru 0.03372 0.18232 -0.25700 68 Ru 0.02485 0.51255 -0.22410 69 O -0.01167 0.04631 -0.04179 70 Ni -0.02300 -0.09855 -0.10543 71 Ni -0.01020 -0.21249 0.08961 72 O -0.10798 0.02085 0.10707 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197607 -0.008138 20.153254 ( 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 -0.000208 -0.001637 23.388353 ( 0.0000, 0.0000, 0.0000) 9 O 3.199498 0.007163 22.780035 ( 0.0000, 0.0000, 0.0000) 10 O 1.241599 1.542428 21.429584 ( 0.0000, 0.0000, 0.0000) 11 O 5.154044 1.542618 21.429039 ( 0.0000, 0.0000, 0.0000) 12 O 0.000764 0.023347 25.758923 ( 0.0000, 0.0000, 0.0000) 13 O 4.417288 1.606690 24.697428 ( 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 3.197560 3.097970 20.157100 ( 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 -0.000407 3.088622 23.378899 ( 0.0000, 0.0000, 0.0000) 23 O 3.198836 3.113274 22.634142 ( 0.0000, 0.0000, 0.0000) 24 O 1.247905 4.665924 21.408314 ( 0.0000, 0.0000, 0.0000) 25 O 5.147872 4.665385 21.406770 ( 0.0000, 0.0000, 0.0000) 26 O 0.003068 3.084097 25.899343 ( 0.0000, 0.0000, 0.0000) 27 O 4.398161 4.686960 24.798219 ( 0.0000, 0.0000, 0.0000) 28 O 1.998182 4.687272 24.793475 ( 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 3.197515 6.248154 20.164295 ( 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 -0.001505 6.241058 23.374604 ( 0.0000, 0.0000, 0.0000) 38 O 3.199260 6.231870 22.573434 ( 0.0000, 0.0000, 0.0000) 39 O 1.235340 7.786252 21.433015 ( 0.0000, 0.0000, 0.0000) 40 O 5.159865 7.786388 21.431765 ( 0.0000, 0.0000, 0.0000) 41 O 0.001792 6.285486 25.889052 ( 0.0000, 0.0000, 0.0000) 42 O 4.408991 7.736198 24.708349 ( 0.0000, 0.0000, 0.0000) 43 O 1.985897 7.735291 24.703373 ( 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 0.000029 0.002806 21.454434 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197777 1.507671 21.442342 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197298 -0.049182 24.896028 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001279 1.642295 24.767266 ( 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 0.000186 3.108939 21.451515 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198028 4.680094 21.382863 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198239 3.183579 24.491053 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000042 6.217171 21.454287 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197633 7.810562 21.458042 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000175 7.713452 24.743140 ( 0.0000, 0.0000, 0.0000) 69 O 3.187059 0.058028 26.588652 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198183 6.193398 24.553236 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000309 4.683211 24.664160 ( 0.0000, 0.0000, 1.1000) 72 O 1.978600 1.607261 24.692613 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:20:27 -1.50 +inf -517.565779 4 1 +0.0000 iter: 2 16:21:26 -1.97 -2.12 -529.806094 4 1 +0.0000 iter: 3 16:22:26 -2.44 -1.53 -516.768065 3 1 +0.0000 iter: 4 16:23:25 -3.34 -2.45 -516.643643 2 1 +0.0000 iter: 5 16:24:25 -3.72 -2.66 -516.593036 3 1 +0.0000 iter: 6 16:25:24 -3.90 -2.86 -516.580272 3 1 +0.0000 iter: 7 16:26:22 -4.09 -2.95 -516.576643 3 1 +0.0000 iter: 8 16:27:21 -4.68 -2.86 -516.571069 3 1 +0.0000 iter: 9 16:28:20 -4.75 -3.03 -516.566772 2 1 +0.0000 iter: 10 16:29:20 -4.69 -3.08 -516.564858 2 1 +0.0000 iter: 11 16:30:19 -4.65 -3.16 -516.563309 2 1 +0.0000 iter: 12 16:31:18 -4.73 -3.15 -516.569734 2 1 +0.0000 iter: 13 16:32:17 -4.91 -3.07 -516.562335 2 1 +0.0000 iter: 14 16:33:16 -4.64 -3.32 -516.562176 2 1 +0.0000 iter: 15 16:34:15 -4.58 -3.37 -516.561142 2 1 +0.0000 iter: 16 16:35:14 -4.96 -3.45 -516.564195 2 1 +0.0000 iter: 17 16:36:13 -5.14 -3.31 -516.560957 2 1 +0.0000 iter: 18 16:37:12 -5.00 -3.48 -516.561127 2 1 +0.0000 iter: 19 16:38:11 -5.18 -3.58 -516.560929 2 1 +0.0000 iter: 20 16:39:10 -5.54 -3.58 -516.562841 2 1 +0.0000 iter: 21 16:40:10 -6.03 -3.47 -516.561169 2 1 +0.0000 iter: 22 16:41:09 -6.07 -3.68 -516.561376 2 1 +0.0000 iter: 23 16:42:08 -5.96 -3.67 -516.561152 2 1 +0.0000 iter: 24 16:43:06 -6.14 -3.73 -516.561709 2 1 +0.0000 iter: 25 16:44:05 -6.44 -3.64 -516.560652 2 1 +0.0000 iter: 26 16:45:05 -6.18 -3.73 -516.560733 2 1 +0.0000 iter: 27 16:46:04 -5.82 -3.86 -516.560561 2 1 +0.0000 iter: 28 16:47:04 -5.75 -3.91 -516.561048 2 1 +0.0000 iter: 29 16:48:03 -6.02 -3.86 -516.560366 2 1 +0.0000 iter: 30 16:49:02 -6.08 -3.97 -516.560533 2 1 +0.0000 iter: 31 16:50:00 -5.74 -4.10 -516.560410 2 1 +0.0000 iter: 32 16:50:59 -5.98 -4.09 -516.560671 2 1 +0.0000 iter: 33 16:51:58 -6.47 -4.04 -516.560313 2 1 +0.0000 Converged after 33 iterations. Dipole moment: (-59.961442, -51.532659, -0.247984) |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, 0.000000) 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, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 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, 0.000000) 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, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000009) 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, 0.000002) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.946704 Potential: -536.305498 External: +0.000000 XC: -381.399390 Entropy (-ST): -0.477650 Local: +23.436695 -------------------------- Free energy: -516.799137 Extrapolated: -516.560313 Dipole-layer corrected work functions: 5.696853, 6.449215 eV Spin contamination: 0.000006 electrons Fermi level: -6.07303 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13374 0.25701 -6.13374 0.25701 0 338 -6.09606 0.20438 -6.09606 0.20438 0 339 -6.01273 0.07679 -6.01273 0.07679 0 340 -6.00777 0.07109 -6.00777 0.07109 1 337 -6.10436 0.21723 -6.10436 0.21723 1 338 -6.07476 0.16954 -6.07476 0.16954 1 339 -6.06261 0.14935 -6.06261 0.14935 1 340 -6.03724 0.10943 -6.03724 0.10943 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 -0.00927 -0.31921 1 O -0.00007 -0.01190 0.55510 2 O -0.46123 -0.00712 -0.69338 3 O 0.46111 -0.00714 -0.69319 4 O -0.00005 0.01849 0.00789 5 O 0.00045 0.02169 0.39451 6 O 0.04050 0.00620 -0.06170 7 O -0.04069 0.00634 -0.06203 8 O -0.00041 -0.02424 -0.02173 9 O -0.00345 0.00232 -0.01836 10 O -0.00232 -0.00419 -0.00328 11 O 0.00422 -0.00737 -0.00207 12 O -0.00317 0.01457 -0.00473 13 O 0.00857 -0.00428 0.01830 14 O -0.00002 0.01573 -0.36048 15 O -0.00005 0.02250 0.51414 16 O -0.44724 -0.00337 -0.68822 17 O 0.44735 -0.00340 -0.68831 18 O 0.00032 0.02576 -0.01805 19 O 0.00178 -0.13920 0.63803 20 O -0.03911 0.00044 -0.00969 21 O 0.03889 0.00048 -0.00974 22 O -0.00099 0.03237 0.00756 23 O -0.00004 0.00538 -0.02341 24 O 0.00533 0.02614 0.01840 25 O -0.00409 0.02784 0.02200 26 O -0.00153 -0.04202 0.00684 27 O -0.00353 -0.00272 -0.00755 28 O 0.00435 0.00110 0.00022 29 O 0.00001 -0.00050 -0.35005 30 O 0.00011 0.00601 0.54230 31 O -0.45539 0.00718 -0.68035 32 O 0.45540 0.00712 -0.68043 33 O -0.00071 -0.02224 -0.01109 34 O 0.00136 0.14834 0.62639 35 O 0.03599 0.00140 -0.07439 36 O -0.03598 0.00130 -0.07474 37 O 0.00853 -0.00906 -0.01527 38 O -0.00685 0.02011 -0.01954 39 O 0.00153 0.00089 -0.00190 40 O 0.00257 0.00415 -0.00199 41 O -0.00589 -0.02329 -0.00568 42 O 0.00858 0.01518 0.02515 43 O -0.00839 0.01285 0.03225 44 O 0.00004 -0.00557 1.39388 45 O -0.00012 0.00375 1.36319 46 O -0.00009 0.00606 1.37605 47 Ru 0.00010 0.00641 1.68969 48 Ru 0.00029 0.03318 -2.37370 49 Ru 0.00047 0.01473 -0.02536 50 Ru 0.00010 0.03095 -0.27653 51 Ru -0.00314 0.00978 -0.06809 52 Ru 0.00350 -0.08653 0.00201 53 Ru -0.00110 -0.02697 -0.03216 54 Ru -0.01863 -0.03592 -0.05318 55 Ru -0.00002 0.00215 1.71730 56 Ru -0.00013 0.00741 -2.33988 57 Ru 0.00013 -0.08845 0.12701 58 Ru 0.00002 -0.00454 -0.36548 59 Ru -0.00151 0.05914 -0.00132 60 Ru -0.00224 0.08603 0.07426 61 Ru 0.00791 0.03024 -0.12922 62 Ru -0.00008 -0.00350 1.70457 63 Ru 0.00000 -0.05068 -2.38274 64 Ru -0.00060 0.06481 0.08390 65 Ru -0.00026 -0.04080 -0.28378 66 Ru -0.00035 -0.08837 -0.01090 67 Ru 0.00433 0.04369 -0.06008 68 Ru 0.00522 0.08725 -0.00688 69 O 0.00730 -0.00121 0.02173 70 Ni -0.00343 -0.00569 -0.02041 71 Ni -0.00073 -0.01833 -0.00916 72 O -0.02080 0.00236 0.01688 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197660 -0.007851 20.154074 ( 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 -0.000481 -0.001931 23.388686 ( 0.0000, 0.0000, 0.0000) 9 O 3.199359 0.006885 22.779393 ( 0.0000, 0.0000, 0.0000) 10 O 1.242008 1.542264 21.429779 ( 0.0000, 0.0000, 0.0000) 11 O 5.153699 1.542404 21.429187 ( 0.0000, 0.0000, 0.0000) 12 O 0.000646 0.022747 25.757367 ( 0.0000, 0.0000, 0.0000) 13 O 4.417981 1.606420 24.697240 ( 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 3.197544 3.097947 20.156882 ( 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 -0.000497 3.088076 23.377926 ( 0.0000, 0.0000, 0.0000) 23 O 3.198820 3.113277 22.637251 ( 0.0000, 0.0000, 0.0000) 24 O 1.247745 4.665910 21.409100 ( 0.0000, 0.0000, 0.0000) 25 O 5.148051 4.665312 21.407430 ( 0.0000, 0.0000, 0.0000) 26 O 0.003088 3.082207 25.897548 ( 0.0000, 0.0000, 0.0000) 27 O 4.399259 4.687064 24.796635 ( 0.0000, 0.0000, 0.0000) 28 O 1.996850 4.687475 24.791671 ( 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 3.197551 6.247448 20.165119 ( 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 -0.001418 6.240351 23.374689 ( 0.0000, 0.0000, 0.0000) 38 O 3.199212 6.231233 22.572857 ( 0.0000, 0.0000, 0.0000) 39 O 1.235424 7.786296 21.432988 ( 0.0000, 0.0000, 0.0000) 40 O 5.159837 7.786503 21.431763 ( 0.0000, 0.0000, 0.0000) 41 O 0.001917 6.285870 25.889856 ( 0.0000, 0.0000, 0.0000) 42 O 4.409425 7.737061 24.708617 ( 0.0000, 0.0000, 0.0000) 43 O 1.985421 7.736251 24.703198 ( 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 0.000008 0.002982 21.451674 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197942 1.505865 21.443437 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197215 -0.050348 24.894639 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000708 1.641018 24.763809 ( 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 0.000172 3.110184 21.450974 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197904 4.681361 21.385663 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198479 3.183723 24.489611 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000169 6.214903 21.453792 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197829 7.811438 21.456397 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000348 7.715417 24.742666 ( 0.0000, 0.0000, 0.0000) 69 O 3.186827 0.057860 26.586591 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198041 6.192923 24.551923 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000184 4.681154 24.664466 ( 0.0000, 0.0000, 1.1000) 72 O 1.978166 1.606937 24.692294 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:54:33 -2.98 +inf -518.806261 3 1 +0.0000 iter: 2 16:55:32 -2.07 -1.97 -545.056030 4 1 +0.0000 iter: 3 16:56:30 -2.26 -1.41 -516.637319 4 1 +0.0000 iter: 4 16:57:29 -3.24 -2.73 -516.577654 3 1 +0.0000 iter: 5 16:58:28 -3.80 -3.10 -516.570579 2 1 +0.0000 iter: 6 16:59:27 -4.29 -3.27 -516.562484 3 1 +0.0000 iter: 7 17:00:26 -4.73 -3.37 -516.562533 2 1 +0.0000 iter: 8 17:01:24 -5.28 -3.59 -516.561024 2 1 +0.0000 iter: 9 17:02:23 -5.34 -3.51 -516.560295 2 1 -0.0000 iter: 10 17:03:22 -5.82 -3.76 -516.560225 2 1 -0.0000 iter: 11 17:04:21 -5.79 -3.80 -516.561437 2 1 -0.0000 iter: 12 17:05:20 -6.53 -3.69 -516.560329 2 1 -0.0000 iter: 13 17:06:19 -6.66 -3.95 -516.560504 2 1 +0.0000 iter: 14 17:07:17 -6.50 -3.96 -516.560434 2 1 +0.0000 iter: 15 17:08:16 -6.39 -4.05 -516.560494 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-59.919333, -51.396098, -0.250782) |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, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000004) 71 Ni ( 0.000000, 0.000000, -0.000002) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.910629 Potential: -537.145756 External: +0.000000 XC: -381.499537 Entropy (-ST): -0.476614 Local: +23.412477 -------------------------- Free energy: -516.798801 Extrapolated: -516.560494 Dipole-layer corrected work functions: 5.695241, 6.456092 eV Spin contamination: 0.000011 electrons Fermi level: -6.07567 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13743 0.25825 -6.13743 0.25825 0 338 -6.09814 0.20351 -6.09814 0.20351 0 339 -6.01415 0.07538 -6.01415 0.07538 0 340 -6.01093 0.07168 -6.01093 0.07168 1 337 -6.10672 0.21682 -6.10672 0.21682 1 338 -6.07847 0.17134 -6.07847 0.17134 1 339 -6.06486 0.14872 -6.06486 0.14872 1 340 -6.03976 0.10927 -6.03976 0.10927 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00837 -0.30272 1 O 0.00010 -0.01190 0.55808 2 O -0.46260 -0.00667 -0.69117 3 O 0.46249 -0.00672 -0.69102 4 O 0.00021 -0.00202 0.04600 5 O 0.00127 0.02157 0.43762 6 O 0.04156 0.00497 -0.05756 7 O -0.04179 0.00486 -0.05737 8 O -0.00137 -0.00177 0.01970 9 O -0.00383 0.02232 0.00694 10 O 0.00751 0.00552 -0.00117 11 O -0.00897 0.00393 -0.00170 12 O -0.00133 -0.01764 -0.01521 13 O 0.01233 0.01415 0.00212 14 O -0.00004 0.01285 -0.35084 15 O -0.00002 0.02372 0.50999 16 O -0.44844 -0.00377 -0.68525 17 O 0.44856 -0.00385 -0.68529 18 O 0.00072 0.00594 0.02849 19 O 0.00204 -0.13958 0.65968 20 O -0.04088 -0.00037 -0.00352 21 O 0.04068 -0.00035 -0.00354 22 O -0.00093 -0.01593 -0.01026 23 O 0.00226 0.00347 0.02435 24 O -0.01298 0.00608 0.01135 25 O 0.01559 0.00856 0.01415 26 O 0.00153 -0.01896 -0.01402 27 O 0.00336 0.02087 -0.00451 28 O -0.00388 0.02604 -0.00272 29 O 0.00013 0.00050 -0.34018 30 O 0.00022 0.00383 0.54472 31 O -0.45754 0.00717 -0.67903 32 O 0.45753 0.00715 -0.67910 33 O 0.00058 -0.00506 0.02815 34 O 0.00132 0.14300 0.63913 35 O 0.03154 0.00188 -0.05220 36 O -0.03155 0.00194 -0.05196 37 O 0.00250 0.01235 -0.00264 38 O -0.00122 -0.04220 0.00956 39 O 0.00502 0.00652 0.00393 40 O -0.00676 0.00500 0.00678 41 O -0.00439 -0.00929 0.00767 42 O -0.01312 0.01240 -0.01203 43 O 0.01271 0.01629 -0.00705 44 O 0.00010 -0.00828 1.40616 45 O -0.00016 0.00436 1.37647 46 O -0.00001 0.00822 1.38782 47 Ru 0.00003 0.00646 1.67988 48 Ru 0.00021 0.03354 -2.35971 49 Ru -0.00023 0.01008 -0.01194 50 Ru 0.00034 0.03477 -0.26536 51 Ru 0.00063 -0.01487 0.02684 52 Ru -0.00400 0.06300 -0.01641 53 Ru -0.00096 0.01263 0.04205 54 Ru 0.00569 0.03682 0.06459 55 Ru -0.00004 0.00267 1.70973 56 Ru -0.00011 0.00583 -2.32641 57 Ru 0.00004 -0.08733 0.14884 58 Ru -0.00014 -0.00658 -0.36499 59 Ru 0.00070 -0.03023 -0.00557 60 Ru 0.00184 -0.03595 -0.06216 61 Ru -0.00688 -0.00343 0.02539 62 Ru -0.00009 -0.00390 1.69502 63 Ru -0.00009 -0.04918 -2.37179 64 Ru -0.00058 0.06887 0.11067 65 Ru -0.00005 -0.04431 -0.26519 66 Ru 0.00380 0.06283 0.01486 67 Ru -0.00315 -0.02305 0.03000 68 Ru -0.00248 -0.06974 0.00226 69 O -0.00086 0.01933 0.01206 70 Ni -0.00091 0.01091 0.00742 71 Ni 0.00234 0.02192 0.00071 72 O 0.00276 0.01485 -0.00201 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197650 -0.007719 20.154390 ( 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 -0.000425 -0.001887 23.388607 ( 0.0000, 0.0000, 0.0000) 9 O 3.199309 0.007202 22.779526 ( 0.0000, 0.0000, 0.0000) 10 O 1.241945 1.542416 21.429738 ( 0.0000, 0.0000, 0.0000) 11 O 5.153740 1.542535 21.429177 ( 0.0000, 0.0000, 0.0000) 12 O 0.000665 0.022749 25.757499 ( 0.0000, 0.0000, 0.0000) 13 O 4.417939 1.606638 24.697559 ( 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 3.197561 3.098255 20.157278 ( 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 -0.000465 3.088185 23.378062 ( 0.0000, 0.0000, 0.0000) 23 O 3.198876 3.113399 22.636574 ( 0.0000, 0.0000, 0.0000) 24 O 1.247714 4.666061 21.409186 ( 0.0000, 0.0000, 0.0000) 25 O 5.148085 4.665509 21.407619 ( 0.0000, 0.0000, 0.0000) 26 O 0.003106 3.082585 25.897790 ( 0.0000, 0.0000, 0.0000) 27 O 4.399002 4.687212 24.797172 ( 0.0000, 0.0000, 0.0000) 28 O 1.997183 4.687635 24.792329 ( 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 3.197548 6.247363 20.165005 ( 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 -0.001350 6.240570 23.374488 ( 0.0000, 0.0000, 0.0000) 38 O 3.199160 6.231258 22.573243 ( 0.0000, 0.0000, 0.0000) 39 O 1.235445 7.786331 21.432861 ( 0.0000, 0.0000, 0.0000) 40 O 5.159806 7.786518 21.431700 ( 0.0000, 0.0000, 0.0000) 41 O 0.001751 6.285836 25.889955 ( 0.0000, 0.0000, 0.0000) 42 O 4.409321 7.736956 24.708507 ( 0.0000, 0.0000, 0.0000) 43 O 1.985608 7.736203 24.703496 ( 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 0.000009 0.002921 21.452296 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197872 1.506600 21.443150 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197277 -0.049961 24.895200 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000892 1.641505 24.764986 ( 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 0.000174 3.109839 21.451087 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197936 4.681225 21.384778 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198412 3.183756 24.490033 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000108 6.215732 21.454001 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197749 7.811185 21.456836 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000350 7.714754 24.742827 ( 0.0000, 0.0000, 0.0000) 69 O 3.186897 0.058355 26.587578 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198057 6.193199 24.552330 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000234 4.681847 24.664295 ( 0.0000, 0.0000, 1.1000) 72 O 1.978227 1.607217 24.692626 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:10:50 -3.40 +inf -518.219343 3 1 -0.0000 iter: 2 17:11:49 -2.01 -1.96 -544.198880 3 1 -0.0000 iter: 3 17:12:48 -2.31 -1.43 -516.934586 4 1 -0.0000 iter: 4 17:13:47 -2.96 -2.34 -516.624502 3 1 -0.0000 iter: 5 17:14:46 -3.22 -2.77 -516.570031 3 1 -0.0000 iter: 6 17:15:46 -4.29 -3.07 -516.568957 3 1 -0.0000 iter: 7 17:16:45 -4.46 -3.31 -516.561938 3 1 -0.0000 iter: 8 17:17:45 -5.02 -3.61 -516.561351 2 1 -0.0000 iter: 9 17:18:44 -5.36 -3.86 -516.560759 2 1 -0.0000 iter: 10 17:19:42 -5.82 -3.97 -516.561321 2 1 -0.0000 iter: 11 17:20:41 -6.37 -3.87 -516.560700 2 1 -0.0000 iter: 12 17:21:39 -6.77 -4.09 -516.560954 2 1 -0.0000 Converged after 12 iterations. Dipole moment: (-59.930842, -51.481429, -0.249854) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000021) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000005) 55 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000015) 71 Ni ( 0.000000, 0.000000, -0.000004) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.750285 Potential: -537.024294 External: +0.000000 XC: -381.472740 Entropy (-ST): -0.476451 Local: +23.424019 -------------------------- Free energy: -516.799180 Extrapolated: -516.560954 Dipole-layer corrected work functions: 5.698081, 6.456118 eV Spin contamination: 0.000020 electrons Fermi level: -6.07710 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13920 0.25864 -6.13920 0.25864 0 338 -6.09946 0.20333 -6.09946 0.20333 0 339 -6.01593 0.07578 -6.01593 0.07578 0 340 -6.01251 0.07184 -6.01251 0.07185 1 337 -6.10795 0.21652 -6.10795 0.21652 1 338 -6.08028 0.17197 -6.08028 0.17197 1 339 -6.06630 0.14874 -6.06630 0.14874 1 340 -6.04109 0.10912 -6.04110 0.10913 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 -0.00621 -0.32740 1 O -0.00008 -0.01243 0.55308 2 O -0.46793 -0.00666 -0.69465 3 O 0.46783 -0.00670 -0.69448 4 O -0.00035 0.01052 -0.01027 5 O 0.00088 0.02130 0.38136 6 O 0.04168 0.00431 -0.06007 7 O -0.04192 0.00433 -0.06019 8 O 0.00326 -0.01420 -0.09038 9 O -0.00327 -0.00102 0.02765 10 O -0.01498 0.03129 -0.00858 11 O 0.01744 0.02956 -0.00687 12 O -0.00063 0.03764 0.03000 13 O -0.02780 0.00476 0.01130 14 O -0.00002 0.01434 -0.37485 15 O -0.00007 0.02382 0.51093 16 O -0.45384 -0.00394 -0.68858 17 O 0.45394 -0.00400 -0.68867 18 O 0.00091 0.03177 0.07407 19 O 0.00207 -0.13989 0.64537 20 O -0.03862 0.00011 -0.00950 21 O 0.03843 0.00012 -0.00953 22 O 0.00069 0.01969 -0.00822 23 O 0.00287 -0.02405 -0.13040 24 O 0.02241 0.00341 0.00445 25 O -0.02600 0.00599 0.01125 26 O 0.00021 -0.04572 0.02395 27 O -0.04056 0.02478 0.00808 28 O 0.04459 0.02200 0.01616 29 O 0.00001 -0.00250 -0.36308 30 O 0.00014 0.00413 0.54005 31 O -0.46268 0.00718 -0.68225 32 O 0.46268 0.00715 -0.68232 33 O -0.00003 -0.01391 -0.00982 34 O 0.00103 0.14809 0.62676 35 O 0.03070 0.00232 -0.05777 36 O -0.03064 0.00230 -0.05789 37 O 0.00509 0.01169 0.01978 38 O -0.00266 0.06283 0.02552 39 O -0.01608 -0.02319 -0.00780 40 O 0.02032 -0.02306 -0.00458 41 O -0.00722 -0.00710 -0.05653 42 O -0.01719 -0.04510 -0.01328 43 O 0.02277 -0.04415 0.00142 44 O 0.00005 -0.00862 1.42252 45 O -0.00011 0.00414 1.39524 46 O 0.00003 0.00881 1.40684 47 Ru 0.00006 0.00619 1.65577 48 Ru 0.00025 0.03651 -2.36577 49 Ru 0.00026 0.01211 -0.01020 50 Ru 0.00016 0.02994 -0.27813 51 Ru -0.00012 -0.00099 0.00850 52 Ru 0.00011 0.03426 -0.00840 53 Ru -0.00096 0.00030 -0.03020 54 Ru -0.00092 0.01173 0.01137 55 Ru -0.00002 0.00264 1.68439 56 Ru -0.00013 0.00330 -2.33189 57 Ru 0.00020 -0.08665 0.13301 58 Ru -0.00009 -0.00288 -0.36942 59 Ru -0.00061 -0.00936 -0.00214 60 Ru 0.00274 -0.03702 -0.01520 61 Ru -0.00150 0.00785 0.01093 62 Ru -0.00007 -0.00366 1.66927 63 Ru -0.00002 -0.04954 -2.37916 64 Ru -0.00046 0.06734 0.10389 65 Ru -0.00024 -0.04145 -0.27886 66 Ru 0.00044 0.01110 0.00309 67 Ru 0.00081 -0.00170 -0.00538 68 Ru -0.00205 -0.04631 0.00078 69 O 0.00575 0.02027 0.06719 70 Ni 0.00029 0.00774 0.01186 71 Ni 0.00017 0.02150 0.00210 72 O 0.01034 0.01673 0.01019 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197307 -0.004755 20.161531 ( 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 0.001374 -0.000355 23.386341 ( 0.0000, 0.0000, 0.0000) 9 O 3.198010 0.016206 22.783581 ( 0.0000, 0.0000, 0.0000) 10 O 1.239731 1.546782 21.428482 ( 0.0000, 0.0000, 0.0000) 11 O 5.155193 1.546417 21.428853 ( 0.0000, 0.0000, 0.0000) 12 O 0.001306 0.024143 25.763581 ( 0.0000, 0.0000, 0.0000) 13 O 4.415903 1.612788 24.706578 ( 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 3.198055 3.106731 20.168127 ( 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 0.000521 3.092334 23.383332 ( 0.0000, 0.0000, 0.0000) 23 O 3.200423 3.116661 22.613372 ( 0.0000, 0.0000, 0.0000) 24 O 1.247160 4.670688 21.410848 ( 0.0000, 0.0000, 0.0000) 25 O 5.148793 4.671579 21.412433 ( 0.0000, 0.0000, 0.0000) 26 O 0.003625 3.095494 25.906774 ( 0.0000, 0.0000, 0.0000) 27 O 4.390489 4.691061 24.813499 ( 0.0000, 0.0000, 0.0000) 28 O 2.007984 4.691719 24.812557 ( 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 3.197430 6.246476 20.160964 ( 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 0.000588 6.247213 23.369524 ( 0.0000, 0.0000, 0.0000) 38 O 3.197637 6.233133 22.584424 ( 0.0000, 0.0000, 0.0000) 39 O 1.235839 7.787509 21.429567 ( 0.0000, 0.0000, 0.0000) 40 O 5.159075 7.787024 21.430206 ( 0.0000, 0.0000, 0.0000) 41 O -0.003173 6.284256 25.891034 ( 0.0000, 0.0000, 0.0000) 42 O 4.405888 7.733227 24.705408 ( 0.0000, 0.0000, 0.0000) 43 O 1.991336 7.733942 24.712593 ( 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 0.000017 0.001502 21.472539 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195783 1.528410 21.433730 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199104 -0.038349 24.912318 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006605 1.657336 24.801273 ( 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 0.000230 3.099429 21.455228 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199013 4.676026 21.357081 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196384 3.184774 24.502601 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001672 6.240612 21.460160 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195337 7.804220 21.470539 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000222 7.695537 24.748045 ( 0.0000, 0.0000, 0.0000) 69 O 3.189334 0.072301 26.617208 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198682 6.201242 24.565737 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.001744 4.703412 24.659251 ( 0.0000, 0.0000, 1.1000) 72 O 1.980522 1.614973 24.702154 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:24:14 -1.31 +inf -526.462423 3 1 -0.0000 iter: 2 17:25:13 -1.12 -1.58 -658.122365 36 1 -0.0000 iter: 3 17:26:12 -1.44 -1.14 -519.370865 36 1 -0.0000 iter: 4 17:27:11 -2.01 -1.93 -516.871278 3 1 -0.0000 iter: 5 17:28:10 -2.27 -2.33 -516.713153 3 1 -0.0000 iter: 6 17:29:09 -3.31 -2.36 -516.531959 2 1 -0.0000 iter: 7 17:30:08 -3.68 -2.74 -516.511842 3 1 -0.0000 iter: 8 17:31:06 -3.80 -2.83 -516.499428 3 1 -0.0001 iter: 9 17:32:05 -4.22 -2.84 -516.509914 3 1 -0.0001 iter: 10 17:33:04 -4.29 -2.83 -516.489044 2 1 -0.0001 iter: 11 17:34:04 -4.27 -3.00 -516.488475 2 1 -0.0001 iter: 12 17:35:03 -4.58 -3.05 -516.486892 2 1 -0.0001 iter: 13 17:36:02 -4.80 -3.10 -516.492079 2 1 -0.0001 iter: 14 17:37:01 -5.00 -3.02 -516.484686 2 1 -0.0001 iter: 15 17:38:00 -4.85 -3.18 -516.485989 3 1 -0.0000 iter: 16 17:38:58 -4.60 -3.19 -516.484583 3 1 -0.0000 iter: 17 17:39:57 -4.68 -3.28 -516.486499 2 1 -0.0000 iter: 18 17:40:56 -4.81 -3.24 -516.483015 3 1 -0.0000 iter: 19 17:41:55 -5.03 -3.32 -516.483092 2 1 -0.0000 iter: 20 17:42:54 -4.94 -3.48 -516.482615 2 1 -0.0000 iter: 21 17:43:53 -5.11 -3.50 -516.483078 2 1 -0.0000 iter: 22 17:44:52 -5.58 -3.54 -516.482425 2 1 -0.0000 iter: 23 17:45:51 -5.85 -3.49 -516.483007 2 1 -0.0000 iter: 24 17:46:49 -5.88 -3.58 -516.482678 2 1 -0.0000 iter: 25 17:47:48 -5.95 -3.60 -516.482824 2 1 -0.0000 iter: 26 17:48:47 -6.14 -3.64 -516.482415 2 1 -0.0000 iter: 27 17:49:47 -6.35 -3.59 -516.482747 2 1 +0.0000 iter: 28 17:50:46 -6.26 -3.69 -516.482478 2 1 +0.0000 iter: 29 17:51:44 -5.91 -3.69 -516.482519 2 1 +0.0000 iter: 30 17:52:43 -5.87 -3.76 -516.482166 2 1 +0.0000 iter: 31 17:53:42 -5.97 -3.69 -516.482665 2 1 +0.0000 iter: 32 17:54:41 -5.98 -3.85 -516.482277 2 1 +0.0000 iter: 33 17:55:39 -5.67 -3.86 -516.482364 2 1 +0.0000 iter: 34 17:56:38 -5.77 -3.92 -516.482047 2 1 +0.0000 iter: 35 17:57:37 -6.10 -3.83 -516.482469 2 1 +0.0000 iter: 36 17:58:36 -6.34 -3.89 -516.482200 2 1 +0.0000 iter: 37 17:59:35 -6.31 -3.91 -516.482325 2 1 +0.0000 iter: 38 18:00:34 -6.54 -3.91 -516.482152 2 1 +0.0000 iter: 39 18:01:33 -6.89 -3.92 -516.482384 2 1 +0.0000 iter: 40 18:02:32 -6.99 -3.92 -516.482207 2 1 +0.0000 iter: 41 18:03:31 -7.00 -3.95 -516.482303 2 1 +0.0000 iter: 42 18:04:30 -7.03 -3.96 -516.482179 2 1 +0.0000 iter: 43 18:05:29 -7.13 -3.99 -516.482348 2 1 +0.0000 iter: 44 18:06:28 -7.11 -3.97 -516.482194 2 1 +0.0000 iter: 45 18:07:26 -7.01 -4.03 -516.482314 2 1 +0.0000 Converged after 45 iterations. Dipole moment: (-60.339781, -54.031395, -0.242753) |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, 0.000001) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.296029 Potential: -535.006936 External: +0.000000 XC: -380.966746 Entropy (-ST): -0.475896 Local: +23.433287 -------------------------- Free energy: -516.720262 Extrapolated: -516.482314 Dipole-layer corrected work functions: 5.695704, 6.432195 eV Spin contamination: 0.000003 electrons Fermi level: -6.06395 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12811 0.26100 -6.12811 0.26100 0 338 -6.08847 0.20673 -6.08846 0.20673 0 339 -6.01012 0.08472 -6.01012 0.08472 0 340 -5.99743 0.06969 -5.99743 0.06969 1 337 -6.09230 0.21268 -6.09230 0.21268 1 338 -6.06668 0.17122 -6.06668 0.17122 1 339 -6.05396 0.15008 -6.05396 0.15007 1 340 -6.02573 0.10590 -6.02573 0.10590 Gap: 0.011 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00013 -0.00548 -0.30806 1 O -0.00058 -0.00982 0.55707 2 O -0.45960 -0.00766 -0.69372 3 O 0.45867 -0.00790 -0.69346 4 O -0.00371 -0.01212 -0.09094 5 O 0.00078 0.01396 0.45994 6 O 0.03314 0.00762 -0.04552 7 O -0.03358 0.00901 -0.04476 8 O -0.00379 -0.03305 0.10765 9 O -0.00932 -0.02897 -0.09995 10 O 0.04319 -0.03015 0.02943 11 O -0.04808 -0.02876 0.02546 12 O 0.00232 -0.00703 0.07055 13 O 0.04406 -0.01155 0.10967 14 O 0.00002 0.02697 -0.35731 15 O -0.00062 0.02050 0.50268 16 O -0.44353 -0.00276 -0.68970 17 O 0.44383 -0.00310 -0.68956 18 O -0.00210 -0.13246 -0.47544 19 O -0.00045 -0.13874 0.67942 20 O -0.03874 -0.00174 -0.00569 21 O 0.03838 -0.00195 -0.00685 22 O 0.00611 -0.02919 0.06350 23 O -0.01048 0.08788 0.55156 24 O -0.00991 -0.00202 -0.02836 25 O 0.03563 -0.01088 -0.03996 26 O 0.01111 0.07088 0.18245 27 O 0.09809 0.05651 -0.04392 28 O -0.13702 0.05508 -0.02871 29 O -0.00060 -0.00627 -0.35067 30 O -0.00018 0.00564 0.52478 31 O -0.45237 0.00740 -0.68268 32 O 0.45261 0.00771 -0.68266 33 O -0.00205 0.07451 -0.01902 34 O 0.00267 0.20484 0.64912 35 O 0.03401 0.00881 -0.05819 36 O -0.03377 0.00732 -0.05759 37 O 0.00215 -0.01154 0.15236 38 O -0.00209 -0.07903 -0.20861 39 O 0.07010 0.07832 0.08988 40 O -0.06400 0.08532 0.08928 41 O 0.01391 -0.21509 0.11657 42 O 0.07934 0.12811 0.09147 43 O -0.09913 0.06252 0.05168 44 O -0.00026 -0.00274 1.39585 45 O -0.00051 0.00558 1.37411 46 O -0.00070 -0.00189 1.38331 47 Ru 0.00026 0.00518 1.67776 48 Ru 0.00150 0.02389 -2.34620 49 Ru 0.00261 -0.00105 0.09333 50 Ru 0.00068 -0.01938 -0.24278 51 Ru -0.02571 0.16441 -0.21985 52 Ru 0.03789 -0.45054 0.19369 53 Ru 0.01369 -0.12227 0.19855 54 Ru -0.09463 -0.32599 -0.43666 55 Ru -0.00005 0.00482 1.71102 56 Ru 0.00035 0.00667 -2.31685 57 Ru 0.00074 -0.07113 0.07339 58 Ru 0.00114 -0.00586 -0.34768 59 Ru -0.01657 0.42020 0.02789 60 Ru -0.00546 0.29436 0.70314 61 Ru 0.07402 0.13604 -0.53314 62 Ru -0.00020 -0.00509 1.69826 63 Ru 0.00059 -0.04039 -2.36376 64 Ru -0.00020 0.08111 0.08020 65 Ru -0.00036 -0.01019 -0.24158 66 Ru -0.03871 -0.69651 -0.21067 67 Ru 0.04428 0.24813 -0.12966 68 Ru 0.01692 0.65098 -0.16305 69 O -0.02159 -0.08759 -0.43865 70 Ni 0.00069 -0.12897 -0.06542 71 Ni -0.01350 -0.19810 0.09849 72 O -0.00988 -0.03449 0.12128 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197616 -0.007402 20.155111 ( 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 -0.000264 -0.001686 23.388224 ( 0.0000, 0.0000, 0.0000) 9 O 3.199120 0.008190 22.779918 ( 0.0000, 0.0000, 0.0000) 10 O 1.241808 1.542847 21.429559 ( 0.0000, 0.0000, 0.0000) 11 O 5.153797 1.542914 21.429067 ( 0.0000, 0.0000, 0.0000) 12 O 0.000699 0.022932 25.758135 ( 0.0000, 0.0000, 0.0000) 13 O 4.417757 1.607238 24.698452 ( 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 3.197612 3.098990 20.157894 ( 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 -0.000369 3.088511 23.378538 ( 0.0000, 0.0000, 0.0000) 23 O 3.199014 3.113716 22.634758 ( 0.0000, 0.0000, 0.0000) 24 O 1.247633 4.666626 21.409419 ( 0.0000, 0.0000, 0.0000) 25 O 5.148225 4.666220 21.408162 ( 0.0000, 0.0000, 0.0000) 26 O 0.003149 3.083522 25.899000 ( 0.0000, 0.0000, 0.0000) 27 O 4.398322 4.687905 24.798483 ( 0.0000, 0.0000, 0.0000) 28 O 1.998043 4.688386 24.794016 ( 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 3.197539 6.247353 20.164890 ( 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 -0.001110 6.241359 23.374303 ( 0.0000, 0.0000, 0.0000) 38 O 3.199004 6.231299 22.574092 ( 0.0000, 0.0000, 0.0000) 39 O 1.235532 7.786471 21.432716 ( 0.0000, 0.0000, 0.0000) 40 O 5.159705 7.786583 21.431748 ( 0.0000, 0.0000, 0.0000) 41 O 0.001229 6.285566 25.889875 ( 0.0000, 0.0000, 0.0000) 42 O 4.408990 7.736677 24.708147 ( 0.0000, 0.0000, 0.0000) 43 O 1.986137 7.736009 24.704357 ( 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 -0.000012 0.002924 21.454027 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197688 1.508460 21.442282 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197436 -0.048914 24.896504 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001342 1.642725 24.768263 ( 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 0.000166 3.109010 21.451373 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198050 4.680757 21.382488 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198258 3.184068 24.491010 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000050 6.217750 21.454482 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197553 7.810735 21.458039 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000345 7.713183 24.743017 ( 0.0000, 0.0000, 0.0000) 69 O 3.187098 0.059771 26.590373 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198101 6.193929 24.553425 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000376 4.683868 24.663997 ( 0.0000, 0.0000, 1.1000) 72 O 1.978457 1.607994 24.693556 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:10:01 -1.44 +inf -517.335316 4 1 +0.0000 iter: 2 18:11:00 -2.01 -2.19 -525.016075 4 1 +0.0000 iter: 3 18:11:59 -2.52 -1.61 -516.927735 3 1 +0.0000 iter: 4 18:12:58 -3.39 -2.34 -516.671986 3 1 +0.0000 iter: 5 18:13:57 -3.75 -2.61 -516.604196 3 1 +0.0000 iter: 6 18:14:55 -3.87 -2.79 -516.580226 2 1 +0.0000 iter: 7 18:15:54 -4.04 -2.93 -516.572347 3 1 +0.0000 iter: 8 18:16:53 -4.71 -2.93 -516.586457 3 1 +0.0000 iter: 9 18:17:52 -4.69 -2.85 -516.567884 2 1 +0.0000 iter: 10 18:18:51 -4.50 -3.02 -516.564828 2 1 +0.0000 iter: 11 18:19:50 -4.48 -3.12 -516.563353 2 1 +0.0000 iter: 12 18:20:49 -4.64 -3.17 -516.579214 2 1 +0.0000 iter: 13 18:21:48 -5.00 -2.94 -516.562415 2 1 +0.0000 iter: 14 18:22:47 -4.88 -3.23 -516.562155 2 1 +0.0000 iter: 15 18:23:46 -4.58 -3.35 -516.561680 2 1 +0.0000 iter: 16 18:24:45 -4.69 -3.43 -516.565661 2 1 +0.0000 iter: 17 18:25:44 -5.15 -3.27 -516.561295 2 1 +0.0000 iter: 18 18:26:43 -5.16 -3.40 -516.561556 2 1 +0.0000 iter: 19 18:27:41 -5.01 -3.58 -516.561553 2 1 +0.0000 iter: 20 18:28:40 -5.27 -3.61 -516.563278 2 1 +0.0000 iter: 21 18:29:39 -5.95 -3.46 -516.561234 2 1 +0.0000 iter: 22 18:30:38 -6.05 -3.59 -516.561617 2 1 +0.0000 iter: 23 18:31:37 -5.89 -3.65 -516.561586 2 1 +0.0000 iter: 24 18:32:36 -5.99 -3.67 -516.561934 2 1 +0.0000 iter: 25 18:33:35 -6.34 -3.63 -516.560865 2 1 +0.0000 iter: 26 18:34:34 -5.96 -3.57 -516.561224 2 1 +0.0000 iter: 27 18:35:33 -5.74 -3.78 -516.561134 2 1 +0.0000 iter: 28 18:36:33 -5.72 -3.83 -516.561272 2 1 +0.0000 iter: 29 18:37:31 -6.03 -3.83 -516.560487 2 1 +0.0000 iter: 30 18:38:29 -5.81 -3.57 -516.560790 2 1 +0.0000 iter: 31 18:39:28 -5.63 -4.05 -516.560721 2 1 +0.0000 iter: 32 18:40:27 -5.84 -4.07 -516.560796 2 1 +0.0000 iter: 33 18:41:26 -6.26 -4.05 -516.560393 2 1 +0.0000 Converged after 33 iterations. Dipole moment: (-59.965199, -51.760769, -0.246987) |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, 0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 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, -0.000000) 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 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.945821 Potential: -536.324583 External: +0.000000 XC: -381.386610 Entropy (-ST): -0.478078 Local: +23.444017 -------------------------- Free energy: -516.799432 Extrapolated: -516.560393 Dipole-layer corrected work functions: 5.698974, 6.448312 eV Spin contamination: 0.000004 electrons Fermi level: -6.07364 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13350 0.25601 -6.13350 0.25601 0 338 -6.09743 0.20558 -6.09743 0.20558 0 339 -6.01364 0.07716 -6.01364 0.07716 0 340 -6.00786 0.07052 -6.00786 0.07052 1 337 -6.10539 0.21787 -6.10539 0.21787 1 338 -6.07448 0.16806 -6.07448 0.16806 1 339 -6.06369 0.15013 -6.06369 0.15013 1 340 -6.03806 0.10974 -6.03805 0.10974 Gap: 0.010 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 -0.00834 -0.31902 1 O -0.00015 -0.01163 0.55263 2 O -0.46306 -0.00680 -0.69645 3 O 0.46291 -0.00683 -0.69630 4 O 0.00046 0.02600 -0.00678 5 O 0.00005 0.02465 0.39518 6 O 0.04054 0.00621 -0.04655 7 O -0.04069 0.00640 -0.04692 8 O 0.00315 -0.02211 -0.04801 9 O -0.00558 0.00615 0.00381 10 O -0.01335 0.01506 -0.01184 11 O 0.01620 0.01044 -0.00969 12 O -0.00262 0.01786 -0.00277 13 O -0.00044 -0.00317 0.02990 14 O 0.00007 0.01584 -0.36005 15 O -0.00009 0.02277 0.51132 16 O -0.44869 -0.00361 -0.69094 17 O 0.44880 -0.00367 -0.69105 18 O 0.00063 0.02316 0.00702 19 O 0.00100 -0.13353 0.64688 20 O -0.03449 -0.00219 -0.00603 21 O 0.03438 -0.00215 -0.00621 22 O 0.00051 0.02335 0.00114 23 O 0.00064 -0.00399 -0.02670 24 O 0.01045 0.02138 0.01617 25 O -0.00997 0.02455 0.02175 26 O -0.00042 -0.03186 0.01364 27 O -0.01254 0.00104 -0.00313 28 O 0.01254 0.00365 0.00698 29 O -0.00003 -0.00032 -0.35110 30 O 0.00008 0.00517 0.54125 31 O -0.45759 0.00712 -0.68348 32 O 0.45761 0.00707 -0.68356 33 O 0.00050 -0.02695 -0.00751 34 O 0.00058 0.14737 0.62735 35 O 0.02971 0.00365 -0.05352 36 O -0.02958 0.00353 -0.05429 37 O 0.01226 0.01223 0.00317 38 O -0.00884 0.03306 -0.02042 39 O -0.00178 -0.01430 -0.01393 40 O 0.00759 -0.01073 -0.01213 41 O -0.00736 -0.01865 -0.01006 42 O 0.01043 0.00460 0.03791 43 O -0.00842 -0.00064 0.04805 44 O 0.00002 -0.00565 1.38162 45 O -0.00009 0.00255 1.35387 46 O -0.00015 0.00707 1.36661 47 Ru 0.00011 0.00596 1.68689 48 Ru 0.00037 0.03357 -2.38845 49 Ru 0.00084 0.01067 -0.00063 50 Ru 0.00002 0.03037 -0.27216 51 Ru -0.00287 0.02523 -0.06228 52 Ru 0.00579 -0.09246 0.00993 53 Ru -0.00055 -0.02652 -0.01294 54 Ru -0.01953 -0.06118 -0.09359 55 Ru -0.00002 0.00274 1.71483 56 Ru -0.00009 0.00705 -2.35212 57 Ru 0.00028 -0.08978 0.13609 58 Ru -0.00006 -0.00580 -0.35987 59 Ru -0.00105 0.06865 0.00099 60 Ru -0.00157 0.06443 0.11037 61 Ru 0.01028 0.03646 -0.11079 62 Ru -0.00005 -0.00359 1.70200 63 Ru 0.00002 -0.05067 -2.39759 64 Ru -0.00031 0.07266 0.09179 65 Ru -0.00046 -0.03945 -0.28202 66 Ru -0.00238 -0.11194 -0.02444 67 Ru 0.00703 0.03599 -0.06653 68 Ru 0.00353 0.11840 -0.00754 69 O 0.01458 0.00509 -0.00240 70 Ni -0.00171 -0.00627 -0.01671 71 Ni -0.00131 -0.01775 -0.00337 72 O -0.01551 0.00888 0.02774 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197680 -0.007626 20.154407 ( 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 -0.000566 -0.001868 23.388585 ( 0.0000, 0.0000, 0.0000) 9 O 3.199128 0.007346 22.779356 ( 0.0000, 0.0000, 0.0000) 10 O 1.242043 1.542362 21.429555 ( 0.0000, 0.0000, 0.0000) 11 O 5.153647 1.542436 21.428956 ( 0.0000, 0.0000, 0.0000) 12 O 0.000567 0.022769 25.756928 ( 0.0000, 0.0000, 0.0000) 13 O 4.418100 1.606392 24.697538 ( 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 3.197572 3.098132 20.156871 ( 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 -0.000524 3.087892 23.377732 ( 0.0000, 0.0000, 0.0000) 23 O 3.198852 3.113281 22.637558 ( 0.0000, 0.0000, 0.0000) 24 O 1.247648 4.666410 21.409728 ( 0.0000, 0.0000, 0.0000) 25 O 5.148246 4.665909 21.408199 ( 0.0000, 0.0000, 0.0000) 26 O 0.003101 3.081707 25.897363 ( 0.0000, 0.0000, 0.0000) 27 O 4.399499 4.687324 24.796198 ( 0.0000, 0.0000, 0.0000) 28 O 1.996543 4.687879 24.791382 ( 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 3.197579 6.247281 20.165823 ( 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 -0.001133 6.240716 23.375068 ( 0.0000, 0.0000, 0.0000) 38 O 3.199047 6.230928 22.572610 ( 0.0000, 0.0000, 0.0000) 39 O 1.235439 7.786234 21.432851 ( 0.0000, 0.0000, 0.0000) 40 O 5.159856 7.786416 21.431727 ( 0.0000, 0.0000, 0.0000) 41 O 0.001657 6.286030 25.889952 ( 0.0000, 0.0000, 0.0000) 42 O 4.409450 7.737409 24.708824 ( 0.0000, 0.0000, 0.0000) 43 O 1.985374 7.736635 24.703776 ( 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 -0.000001 0.003190 21.451144 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197940 1.505373 21.443375 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197193 -0.050565 24.894223 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000585 1.640650 24.763251 ( 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 0.000195 3.110436 21.450914 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197897 4.681619 21.386117 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198474 3.184151 24.488943 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000129 6.214595 21.453884 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197864 7.811731 21.456087 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000373 7.716236 24.742353 ( 0.0000, 0.0000, 0.0000) 69 O 3.186961 0.058355 26.586780 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198007 6.193008 24.551741 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000208 4.681331 24.664452 ( 0.0000, 0.0000, 1.1000) 72 O 1.978067 1.607008 24.692438 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:44:02 -2.41 +inf -527.779370 3 1 +0.0000 iter: 2 18:45:01 -1.38 -1.62 -615.376123 28 1 +0.0000 iter: 3 18:45:59 -1.70 -1.22 -517.054926 37 1 +0.0000 iter: 4 18:46:58 -2.29 -2.28 -516.647188 3 1 +0.0000 iter: 5 18:47:56 -3.03 -2.70 -516.590527 3 1 +0.0000 iter: 6 18:48:55 -3.72 -3.00 -516.569642 3 1 +0.0000 iter: 7 18:49:54 -4.00 -3.21 -516.575193 3 1 +0.0000 iter: 8 18:50:53 -4.62 -3.14 -516.563609 2 1 +0.0000 iter: 9 18:51:52 -4.85 -3.31 -516.562116 2 1 +0.0000 iter: 10 18:52:51 -5.20 -3.48 -516.561377 2 1 +0.0000 iter: 11 18:53:49 -5.44 -3.54 -516.562237 2 1 +0.0000 iter: 12 18:54:48 -6.14 -3.53 -516.560831 2 1 +0.0000 iter: 13 18:55:47 -6.06 -3.60 -516.561366 2 1 +0.0000 iter: 14 18:56:45 -5.96 -3.63 -516.561037 2 1 +0.0000 iter: 15 18:57:44 -6.00 -3.70 -516.561051 2 1 +0.0000 iter: 16 18:58:42 -5.92 -3.75 -516.560031 2 1 +0.0000 iter: 17 18:59:41 -6.29 -3.64 -516.560317 2 1 +0.0000 iter: 18 19:00:40 -6.33 -3.93 -516.560045 2 1 -0.0000 iter: 19 19:01:38 -6.33 -4.00 -516.559941 2 1 -0.0000 iter: 20 19:02:37 -6.57 -4.09 -516.559670 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-59.910260, -51.483226, -0.250088) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000002) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000001) 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, -0.000001) 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 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.918523 Potential: -537.160218 External: +0.000000 XC: -381.487848 Entropy (-ST): -0.477946 Local: +23.408846 -------------------------- Free energy: -516.798642 Extrapolated: -516.559670 Dipole-layer corrected work functions: 5.696324, 6.455071 eV Spin contamination: 0.000005 electrons Fermi level: -6.07570 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13570 0.25618 -6.13570 0.25618 0 338 -6.09938 0.20541 -6.09938 0.20541 0 339 -6.01442 0.07566 -6.01443 0.07566 0 340 -6.01070 0.07139 -6.01070 0.07139 1 337 -6.10744 0.21787 -6.10744 0.21787 1 338 -6.07686 0.16860 -6.07686 0.16860 1 339 -6.06536 0.14950 -6.06536 0.14950 1 340 -6.04031 0.11003 -6.04031 0.11003 Gap: 0.011 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.00816 -0.30504 1 O 0.00004 -0.01153 0.55471 2 O -0.46888 -0.00656 -0.68825 3 O 0.46879 -0.00659 -0.68811 4 O -0.00029 0.00044 -0.00083 5 O 0.00112 0.02155 0.40191 6 O 0.03734 0.00445 -0.06257 7 O -0.03753 0.00437 -0.06248 8 O 0.00176 -0.00638 -0.02276 9 O -0.00037 0.00074 0.02478 10 O -0.00529 0.01057 -0.00244 11 O 0.00509 0.01081 -0.00186 12 O -0.00023 0.01164 0.00669 13 O -0.01715 0.00975 -0.00855 14 O -0.00004 0.01300 -0.35358 15 O -0.00004 0.02276 0.50915 16 O -0.45484 -0.00382 -0.68238 17 O 0.45493 -0.00390 -0.68244 18 O 0.00082 0.01219 0.05191 19 O 0.00211 -0.13690 0.64808 20 O -0.04483 0.00062 -0.00850 21 O 0.04473 0.00065 -0.00849 22 O -0.00075 -0.00749 -0.01070 23 O 0.00208 -0.01055 -0.08096 24 O 0.00653 -0.00398 0.00280 25 O -0.00857 -0.00192 0.00726 26 O 0.00009 -0.02072 0.01050 27 O -0.01737 0.00727 -0.00488 28 O 0.02069 0.00521 -0.00222 29 O 0.00006 0.00028 -0.34224 30 O 0.00019 0.00435 0.54201 31 O -0.46401 0.00709 -0.67584 32 O 0.46400 0.00706 -0.67590 33 O 0.00010 0.00243 -0.00630 34 O 0.00118 0.14208 0.62981 35 O 0.02647 0.00159 -0.05756 36 O -0.02643 0.00161 -0.05743 37 O 0.00049 0.02631 -0.00263 38 O 0.00014 0.02169 0.00521 39 O -0.00537 -0.00513 0.00113 40 O 0.00550 -0.00705 0.00316 41 O -0.00356 -0.00475 -0.03156 42 O -0.01067 -0.00979 -0.00562 43 O 0.01180 -0.00801 0.00023 44 O 0.00009 -0.00790 1.38768 45 O -0.00011 0.00318 1.35935 46 O 0.00001 0.00897 1.37091 47 Ru 0.00003 0.00644 1.69377 48 Ru 0.00020 0.03554 -2.37759 49 Ru -0.00007 0.01106 -0.02515 50 Ru 0.00013 0.03401 -0.28026 51 Ru 0.00114 -0.02180 0.04241 52 Ru -0.00369 0.09077 -0.00934 53 Ru -0.00045 0.03549 0.01667 54 Ru 0.00822 0.03323 0.03692 55 Ru -0.00003 0.00239 1.72306 56 Ru -0.00009 0.00637 -2.34176 57 Ru 0.00017 -0.08509 0.13314 58 Ru -0.00025 -0.00531 -0.37446 59 Ru -0.00027 -0.03728 -0.00236 60 Ru 0.00369 -0.05309 -0.06725 61 Ru -0.00656 -0.01443 0.08316 62 Ru -0.00008 -0.00354 1.70862 63 Ru -0.00008 -0.05176 -2.38881 64 Ru -0.00053 0.06678 0.10188 65 Ru -0.00013 -0.04452 -0.27892 66 Ru 0.00394 0.08067 0.02131 67 Ru -0.00399 -0.03190 0.02995 68 Ru -0.00308 -0.08662 -0.01495 69 O 0.00176 0.00729 0.02089 70 Ni 0.00008 0.01846 0.01398 71 Ni 0.00117 0.02479 -0.00311 72 O 0.01233 0.01232 -0.00892 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197651 -0.007447 20.154836 ( 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 -0.000423 -0.001854 23.388419 ( 0.0000, 0.0000, 0.0000) 9 O 3.199078 0.007851 22.779650 ( 0.0000, 0.0000, 0.0000) 10 O 1.241902 1.542675 21.429516 ( 0.0000, 0.0000, 0.0000) 11 O 5.153730 1.542727 21.428971 ( 0.0000, 0.0000, 0.0000) 12 O 0.000610 0.022849 25.757377 ( 0.0000, 0.0000, 0.0000) 13 O 4.417930 1.606806 24.698123 ( 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 3.197604 3.098680 20.157634 ( 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 -0.000457 3.088103 23.378062 ( 0.0000, 0.0000, 0.0000) 23 O 3.198957 3.113476 22.636173 ( 0.0000, 0.0000, 0.0000) 24 O 1.247634 4.666625 21.409786 ( 0.0000, 0.0000, 0.0000) 25 O 5.148272 4.666220 21.408464 ( 0.0000, 0.0000, 0.0000) 26 O 0.003137 3.082497 25.898129 ( 0.0000, 0.0000, 0.0000) 27 O 4.398925 4.687613 24.797199 ( 0.0000, 0.0000, 0.0000) 28 O 1.997252 4.688139 24.792633 ( 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 3.197568 6.247243 20.165448 ( 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 -0.001031 6.241289 23.374757 ( 0.0000, 0.0000, 0.0000) 38 O 3.198963 6.231157 22.573274 ( 0.0000, 0.0000, 0.0000) 39 O 1.235488 7.786349 21.432776 ( 0.0000, 0.0000, 0.0000) 40 O 5.159784 7.786484 21.431760 ( 0.0000, 0.0000, 0.0000) 41 O 0.001356 6.285722 25.889859 ( 0.0000, 0.0000, 0.0000) 42 O 4.409261 7.737245 24.708706 ( 0.0000, 0.0000, 0.0000) 43 O 1.985726 7.736526 24.704391 ( 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 -0.000015 0.003079 21.452532 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197812 1.507065 21.442874 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197324 -0.049693 24.895387 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000947 1.641602 24.765497 ( 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 0.000177 3.109820 21.451107 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197987 4.681183 21.384410 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198370 3.184239 24.490168 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000022 6.216197 21.454246 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197713 7.811270 21.456997 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000374 7.714879 24.742503 ( 0.0000, 0.0000, 0.0000) 69 O 3.187111 0.059178 26.588648 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198037 6.193593 24.552587 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000298 4.682604 24.664203 ( 0.0000, 0.0000, 1.1000) 72 O 1.978241 1.607486 24.693069 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:05:12 -2.84 +inf -521.440376 3 1 -0.0000 iter: 2 19:06:11 -1.74 -1.79 -570.687771 4 1 -0.0000 iter: 3 19:07:10 -2.00 -1.31 -516.631534 4 1 -0.0000 iter: 4 19:08:10 -2.79 -2.71 -516.579771 3 1 -0.0000 iter: 5 19:09:09 -3.36 -3.07 -516.570324 2 1 -0.0000 iter: 6 19:10:08 -4.14 -3.29 -516.576444 2 1 -0.0000 iter: 7 19:11:06 -4.23 -2.95 -516.564327 2 1 -0.0000 iter: 8 19:12:05 -4.77 -3.50 -516.562484 2 1 -0.0000 iter: 9 19:13:04 -5.02 -3.58 -516.561579 2 1 -0.0000 iter: 10 19:14:03 -5.42 -3.68 -516.560698 2 1 -0.0000 iter: 11 19:15:03 -5.61 -3.62 -516.561758 2 1 -0.0000 iter: 12 19:16:02 -5.84 -3.70 -516.561313 2 1 -0.0000 iter: 13 19:17:00 -6.08 -3.83 -516.561471 2 1 -0.0000 iter: 14 19:17:59 -6.36 -3.86 -516.560652 2 1 -0.0000 iter: 15 19:18:58 -6.71 -3.89 -516.561291 2 1 -0.0000 iter: 16 19:19:57 -6.91 -3.95 -516.561178 2 1 -0.0000 iter: 17 19:20:56 -6.71 -4.01 -516.561081 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-59.935867, -51.637199, -0.250809) |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, 0.000001) 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, -0.000001) 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 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000003) 71 Ni ( 0.000000, 0.000000, 0.000000) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.260451 Potential: -537.525650 External: +0.000000 XC: -381.482273 Entropy (-ST): -0.476500 Local: +23.424642 -------------------------- Free energy: -516.799330 Extrapolated: -516.561081 Dipole-layer corrected work functions: 5.695786, 6.456718 eV Spin contamination: 0.000004 electrons Fermi level: -6.07625 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13808 0.25832 -6.13808 0.25832 0 338 -6.09909 0.20408 -6.09909 0.20408 0 339 -6.01518 0.07590 -6.01518 0.07590 0 340 -6.01130 0.07145 -6.01130 0.07145 1 337 -6.10718 0.21662 -6.10718 0.21662 1 338 -6.07894 0.17115 -6.07894 0.17115 1 339 -6.06562 0.14901 -6.06562 0.14901 1 340 -6.04027 0.10915 -6.04027 0.10915 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00733 -0.30442 1 O -0.00006 -0.01173 0.55818 2 O -0.46269 -0.00672 -0.69101 3 O 0.46254 -0.00675 -0.69086 4 O -0.00049 0.00847 -0.00809 5 O 0.00085 0.02192 0.39268 6 O 0.04110 0.00478 -0.05437 7 O -0.04132 0.00481 -0.05439 8 O 0.00363 -0.01554 -0.05916 9 O -0.00277 -0.00470 0.02478 10 O -0.00909 0.02446 -0.00081 11 O 0.01041 0.02329 0.00068 12 O -0.00026 0.02892 0.02311 13 O -0.02340 0.01280 0.01008 14 O -0.00001 0.01536 -0.35206 15 O -0.00008 0.02346 0.51550 16 O -0.44859 -0.00374 -0.68497 17 O 0.44868 -0.00383 -0.68505 18 O 0.00081 0.02248 0.05388 19 O 0.00181 -0.13665 0.65322 20 O -0.03903 -0.00014 -0.00415 21 O 0.03888 -0.00011 -0.00411 22 O 0.00085 0.01101 0.00104 23 O 0.00214 -0.01746 -0.07249 24 O 0.01529 0.00002 0.00610 25 O -0.01756 0.00273 0.01248 26 O 0.00064 -0.03425 0.01055 27 O -0.02680 0.01558 0.00035 28 O 0.02944 0.01281 0.00807 29 O 0.00001 -0.00170 -0.34095 30 O 0.00012 0.00395 0.54476 31 O -0.45738 0.00716 -0.67891 32 O 0.45738 0.00715 -0.67897 33 O 0.00010 -0.01119 -0.01123 34 O 0.00100 0.14772 0.63255 35 O 0.03028 0.00256 -0.05270 36 O -0.03025 0.00251 -0.05283 37 O 0.00402 0.02213 0.01184 38 O -0.00249 0.05128 0.01747 39 O -0.00882 -0.01182 0.00184 40 O 0.01226 -0.01192 0.00478 41 O -0.00617 -0.01547 -0.04954 42 O -0.01557 -0.02922 -0.00582 43 O 0.01910 -0.02985 0.00489 44 O 0.00005 -0.00804 1.40916 45 O -0.00010 0.00408 1.38077 46 O -0.00003 0.00806 1.39143 47 Ru 0.00006 0.00628 1.67462 48 Ru 0.00031 0.03449 -2.35821 49 Ru 0.00029 0.01139 -0.00460 50 Ru 0.00014 0.02870 -0.26487 51 Ru -0.00052 -0.00051 -0.00565 52 Ru 0.00106 0.00851 0.00746 53 Ru -0.00154 -0.00014 0.02924 54 Ru -0.00486 0.00799 0.00441 55 Ru -0.00002 0.00268 1.70361 56 Ru -0.00008 0.00478 -2.32457 57 Ru 0.00019 -0.08600 0.14074 58 Ru -0.00007 -0.00412 -0.35557 59 Ru -0.00053 0.01192 0.00312 60 Ru 0.00137 -0.00505 0.02174 61 Ru 0.00080 0.00238 0.01498 62 Ru -0.00007 -0.00382 1.68910 63 Ru 0.00001 -0.04905 -2.37144 64 Ru -0.00043 0.06790 0.10817 65 Ru -0.00021 -0.03981 -0.26664 66 Ru -0.00026 -0.01033 0.00365 67 Ru 0.00188 -0.00227 0.00158 68 Ru -0.00071 -0.01193 0.00867 69 O 0.00765 0.01500 0.01326 70 Ni 0.00020 0.00972 0.00288 71 Ni -0.00027 0.00684 0.00314 72 O 0.01056 0.01974 0.01018 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197629 -0.007375 20.155255 ( 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 -0.000354 -0.001827 23.388267 ( 0.0000, 0.0000, 0.0000) 9 O 3.198964 0.008268 22.779928 ( 0.0000, 0.0000, 0.0000) 10 O 1.241879 1.543029 21.429577 ( 0.0000, 0.0000, 0.0000) 11 O 5.153682 1.543062 21.429057 ( 0.0000, 0.0000, 0.0000) 12 O 0.000622 0.022942 25.757735 ( 0.0000, 0.0000, 0.0000) 13 O 4.417747 1.607292 24.698720 ( 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 3.197640 3.099126 20.158283 ( 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 -0.000411 3.088203 23.378446 ( 0.0000, 0.0000, 0.0000) 23 O 3.199057 3.113549 22.635366 ( 0.0000, 0.0000, 0.0000) 24 O 1.247581 4.666863 21.410044 ( 0.0000, 0.0000, 0.0000) 25 O 5.148378 4.666577 21.408944 ( 0.0000, 0.0000, 0.0000) 26 O 0.003185 3.083043 25.898482 ( 0.0000, 0.0000, 0.0000) 27 O 4.398561 4.688025 24.797873 ( 0.0000, 0.0000, 0.0000) 28 O 1.997682 4.688549 24.793548 ( 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 3.197570 6.247239 20.165407 ( 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 -0.000874 6.241885 23.374746 ( 0.0000, 0.0000, 0.0000) 38 O 3.198861 6.231392 22.573926 ( 0.0000, 0.0000, 0.0000) 39 O 1.235526 7.786496 21.432883 ( 0.0000, 0.0000, 0.0000) 40 O 5.159730 7.786567 21.431987 ( 0.0000, 0.0000, 0.0000) 41 O 0.001029 6.285302 25.889519 ( 0.0000, 0.0000, 0.0000) 42 O 4.408954 7.737073 24.708458 ( 0.0000, 0.0000, 0.0000) 43 O 1.986171 7.736401 24.704837 ( 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 -0.000032 0.003114 21.453243 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197726 1.507859 21.442593 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197402 -0.049271 24.896592 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001132 1.642277 24.767379 ( 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 0.000173 3.109573 21.451259 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198037 4.681228 21.383596 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198313 3.184390 24.491206 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000052 6.217081 21.454579 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197631 7.811071 21.457816 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000408 7.714271 24.742786 ( 0.0000, 0.0000, 0.0000) 69 O 3.187266 0.059993 26.590088 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198040 6.194122 24.553138 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000369 4.683560 24.664061 ( 0.0000, 0.0000, 1.1000) 72 O 1.978450 1.607974 24.693643 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:23:31 -3.55 +inf -517.349472 3 1 -0.0000 iter: 2 19:24:30 -2.35 -2.12 -529.946472 4 1 -0.0000 iter: 3 19:25:29 -2.58 -1.58 -516.707328 3 1 -0.0000 iter: 4 19:26:28 -3.19 -2.55 -516.576280 3 1 -0.0000 iter: 5 19:27:27 -3.60 -3.13 -516.563160 3 1 -0.0000 iter: 6 19:28:26 -4.49 -3.45 -516.565500 3 1 -0.0000 iter: 7 19:29:25 -4.70 -3.48 -516.561441 2 1 -0.0000 iter: 8 19:30:24 -5.21 -3.66 -516.560964 2 1 -0.0000 iter: 9 19:31:23 -5.51 -3.84 -516.560747 2 1 -0.0000 iter: 10 19:32:21 -5.85 -4.09 -516.561603 2 1 -0.0000 iter: 11 19:33:20 -6.65 -3.91 -516.560860 2 1 -0.0000 iter: 12 19:34:19 -6.82 -4.21 -516.561162 2 1 -0.0000 Converged after 12 iterations. Dipole moment: (-59.949499, -51.760118, -0.250222) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000009) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 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, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000007) 71 Ni ( 0.000000, 0.000000, -0.000000) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.113004 Potential: -536.452431 External: +0.000000 XC: -381.411095 Entropy (-ST): -0.476537 Local: +23.427629 -------------------------- Free energy: -516.799430 Extrapolated: -516.561162 Dipole-layer corrected work functions: 5.695749, 6.454902 eV Spin contamination: 0.000005 electrons Fermi level: -6.07533 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13752 0.25874 -6.13752 0.25874 0 338 -6.09813 0.20404 -6.09813 0.20404 0 339 -6.01455 0.07625 -6.01455 0.07625 0 340 -6.01040 0.07148 -6.01040 0.07148 1 337 -6.10607 0.21635 -6.10607 0.21635 1 338 -6.07806 0.17122 -6.07806 0.17122 1 339 -6.06472 0.14905 -6.06472 0.14905 1 340 -6.03928 0.10906 -6.03928 0.10906 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 -0.00641 -0.31132 1 O -0.00005 -0.01192 0.55358 2 O -0.46502 -0.00667 -0.69503 3 O 0.46484 -0.00672 -0.69488 4 O -0.00062 0.00648 -0.00767 5 O 0.00082 0.02175 0.39727 6 O 0.04141 0.00520 -0.05873 7 O -0.04162 0.00531 -0.05866 8 O 0.00269 -0.01825 -0.04639 9 O -0.00429 -0.00090 0.00912 10 O -0.00755 0.02295 -0.00426 11 O 0.00699 0.02172 -0.00326 12 O -0.00038 0.02501 0.02424 13 O -0.01632 0.01592 0.01956 14 O -0.00000 0.01454 -0.35861 15 O -0.00010 0.02351 0.50866 16 O -0.45088 -0.00388 -0.68909 17 O 0.45099 -0.00398 -0.68914 18 O 0.00087 0.01957 0.02779 19 O 0.00156 -0.13523 0.65114 20 O -0.03885 -0.00014 -0.00846 21 O 0.03869 -0.00011 -0.00846 22 O 0.00110 0.00939 0.00007 23 O 0.00189 -0.01214 -0.06137 24 O 0.01178 0.00364 0.00172 25 O -0.01107 0.00810 0.00916 26 O 0.00204 -0.03609 0.02803 27 O -0.02169 0.02838 0.01072 28 O 0.02123 0.02655 0.02195 29 O -0.00000 -0.00124 -0.34695 30 O 0.00011 0.00391 0.53858 31 O -0.45975 0.00720 -0.68283 32 O 0.45976 0.00722 -0.68288 33 O 0.00021 -0.00659 -0.00879 34 O 0.00110 0.14964 0.62909 35 O 0.03094 0.00256 -0.05695 36 O -0.03090 0.00244 -0.05697 37 O 0.00480 0.02169 0.01269 38 O -0.00314 0.03816 0.01303 39 O -0.00635 -0.00446 0.00282 40 O 0.00920 -0.00549 0.00694 41 O -0.00684 -0.02973 -0.04034 42 O -0.01561 -0.02307 -0.00574 43 O 0.01741 -0.02394 0.00490 44 O 0.00004 -0.00834 1.41625 45 O -0.00013 0.00417 1.38940 46 O -0.00007 0.00814 1.40020 47 Ru 0.00006 0.00616 1.67897 48 Ru 0.00036 0.03502 -2.36404 49 Ru 0.00029 0.01065 -0.00434 50 Ru 0.00015 0.02839 -0.27649 51 Ru -0.00104 0.00160 -0.01208 52 Ru 0.00241 0.00248 0.01375 53 Ru -0.00101 -0.00250 0.01427 54 Ru -0.00729 0.00025 -0.02293 55 Ru -0.00002 0.00272 1.70840 56 Ru -0.00004 0.00375 -2.33056 57 Ru 0.00025 -0.08466 0.13439 58 Ru 0.00001 -0.00353 -0.36831 59 Ru -0.00098 0.01779 0.00426 60 Ru 0.00109 -0.00939 0.03285 61 Ru 0.00323 0.00219 -0.05512 62 Ru -0.00008 -0.00374 1.69386 63 Ru 0.00003 -0.04857 -2.37796 64 Ru -0.00043 0.06798 0.10366 65 Ru -0.00017 -0.04113 -0.27686 66 Ru -0.00178 -0.02430 -0.00976 67 Ru 0.00302 0.01259 -0.01545 68 Ru -0.00087 0.00659 -0.00670 69 O 0.01131 0.01860 0.00572 70 Ni 0.00079 -0.00021 0.00219 71 Ni -0.00091 0.00016 0.01072 72 O 0.00826 0.01897 0.01883 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197592 -0.007321 20.155777 ( 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 -0.000261 -0.001745 23.388452 ( 0.0000, 0.0000, 0.0000) 9 O 3.198773 0.008841 22.780057 ( 0.0000, 0.0000, 0.0000) 10 O 1.241857 1.543584 21.429748 ( 0.0000, 0.0000, 0.0000) 11 O 5.153552 1.543603 21.429267 ( 0.0000, 0.0000, 0.0000) 12 O 0.000651 0.023005 25.758260 ( 0.0000, 0.0000, 0.0000) 13 O 4.417595 1.608070 24.699577 ( 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 3.197693 3.099706 20.158954 ( 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 -0.000317 3.088398 23.378995 ( 0.0000, 0.0000, 0.0000) 23 O 3.199193 3.113694 22.634246 ( 0.0000, 0.0000, 0.0000) 24 O 1.247471 4.667226 21.410286 ( 0.0000, 0.0000, 0.0000) 25 O 5.148616 4.667152 21.409545 ( 0.0000, 0.0000, 0.0000) 26 O 0.003285 3.083971 25.899208 ( 0.0000, 0.0000, 0.0000) 27 O 4.398149 4.688683 24.798885 ( 0.0000, 0.0000, 0.0000) 28 O 1.998128 4.689177 24.794982 ( 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 3.197578 6.247434 20.165355 ( 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 -0.000645 6.242723 23.374739 ( 0.0000, 0.0000, 0.0000) 38 O 3.198698 6.231706 22.574985 ( 0.0000, 0.0000, 0.0000) 39 O 1.235597 7.786901 21.433066 ( 0.0000, 0.0000, 0.0000) 40 O 5.159625 7.786851 21.432383 ( 0.0000, 0.0000, 0.0000) 41 O 0.000506 6.284692 25.888940 ( 0.0000, 0.0000, 0.0000) 42 O 4.408555 7.736895 24.708204 ( 0.0000, 0.0000, 0.0000) 43 O 1.986771 7.736337 24.705710 ( 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 -0.000061 0.003351 21.454118 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197651 1.508981 21.442392 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197540 -0.048779 24.898129 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001405 1.643752 24.769488 ( 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 0.000146 3.109408 21.451616 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198109 4.681095 21.382543 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198351 3.184483 24.491459 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000094 6.218062 21.454646 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197533 7.811187 21.458403 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000484 7.714084 24.743111 ( 0.0000, 0.0000, 0.0000) 69 O 3.187648 0.061318 26.591640 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198068 6.194708 24.554083 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000439 4.684611 24.664068 ( 0.0000, 0.0000, 1.1000) 72 O 1.978795 1.608595 24.694543 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:36:54 -3.33 +inf -518.091399 3 1 -0.0000 iter: 2 19:37:53 -2.05 -1.98 -541.918162 4 1 -0.0000 iter: 3 19:38:53 -2.29 -1.45 -516.888258 4 1 -0.0000 iter: 4 19:39:52 -2.95 -2.37 -516.617953 3 1 -0.0000 iter: 5 19:40:50 -3.23 -2.80 -516.568251 3 1 -0.0000 iter: 6 19:41:49 -4.27 -3.15 -516.568615 3 1 -0.0000 iter: 7 19:42:49 -4.42 -3.35 -516.562013 2 1 -0.0000 iter: 8 19:43:48 -5.03 -3.62 -516.561465 2 1 -0.0000 iter: 9 19:44:46 -5.45 -3.93 -516.561163 2 1 -0.0000 iter: 10 19:45:46 -5.98 -4.03 -516.561568 2 1 -0.0000 iter: 11 19:46:45 -6.46 -3.94 -516.561050 2 1 -0.0000 iter: 12 19:47:45 -6.92 -4.13 -516.561297 2 1 -0.0001 Converged after 12 iterations. Dipole moment: (-59.965475, -51.936262, -0.248982) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000040) 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, -0.000002) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000024) 71 Ni ( 0.000000, 0.000000, -0.000002) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.462988 Potential: -536.819895 External: +0.000000 XC: -381.398215 Entropy (-ST): -0.476108 Local: +23.431879 -------------------------- Free energy: -516.799351 Extrapolated: -516.561297 Dipole-layer corrected work functions: 5.697769, 6.453160 eV Spin contamination: 0.000008 electrons Fermi level: -6.07546 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13764 0.25873 -6.13764 0.25873 0 338 -6.09852 0.20443 -6.09852 0.20443 0 339 -6.01474 0.07630 -6.01474 0.07630 0 340 -6.01060 0.07154 -6.01060 0.07154 1 337 -6.10616 0.21628 -6.10616 0.21628 1 338 -6.07852 0.17175 -6.07852 0.17175 1 339 -6.06480 0.14896 -6.06481 0.14897 1 340 -6.03928 0.10886 -6.03929 0.10887 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 -0.00625 -0.32269 1 O -0.00006 -0.01194 0.55815 2 O -0.46601 -0.00671 -0.69321 3 O 0.46579 -0.00675 -0.69307 4 O -0.00070 -0.00314 -0.01396 5 O 0.00058 0.02339 0.39976 6 O 0.03920 0.00548 -0.05515 7 O -0.03941 0.00568 -0.05501 8 O 0.00352 -0.03044 -0.04546 9 O -0.00566 0.00001 -0.00189 10 O -0.01162 0.02517 -0.00265 11 O 0.00842 0.02401 -0.00110 12 O -0.00021 0.01205 0.03588 13 O -0.01433 0.02739 0.03188 14 O 0.00000 0.01642 -0.37055 15 O -0.00010 0.02365 0.51279 16 O -0.45192 -0.00382 -0.68740 17 O 0.45201 -0.00394 -0.68745 18 O 0.00103 0.02350 0.01044 19 O 0.00120 -0.13355 0.65225 20 O -0.03979 -0.00032 -0.00656 21 O 0.03965 -0.00031 -0.00652 22 O 0.00267 0.00998 0.01572 23 O 0.00149 -0.00931 -0.03427 24 O 0.01343 0.00654 0.00086 25 O -0.01087 0.01413 0.01001 26 O 0.00413 -0.02883 0.03758 27 O -0.02277 0.03880 0.00822 28 O 0.01986 0.03669 0.02715 29 O -0.00006 -0.00210 -0.35955 30 O 0.00006 0.00368 0.54168 31 O -0.46064 0.00717 -0.68116 32 O 0.46068 0.00720 -0.68120 33 O 0.00024 0.00152 -0.01652 34 O 0.00098 0.15358 0.63724 35 O 0.02924 0.00295 -0.05450 36 O -0.02921 0.00276 -0.05456 37 O 0.00652 0.01825 0.01942 38 O -0.00501 0.04022 0.01988 39 O -0.00353 0.00089 0.00421 40 O 0.00780 -0.00178 0.01037 41 O -0.00831 -0.04581 -0.04507 42 O -0.01255 -0.01875 0.00503 43 O 0.01335 -0.01918 0.01965 44 O 0.00002 -0.00803 1.41160 45 O -0.00013 0.00429 1.38483 46 O -0.00010 0.00763 1.39655 47 Ru 0.00007 0.00612 1.65869 48 Ru 0.00041 0.03461 -2.36332 49 Ru 0.00026 0.00901 0.00120 50 Ru 0.00024 0.02649 -0.27292 51 Ru -0.00148 0.00302 -0.01966 52 Ru 0.00272 -0.02567 0.01991 53 Ru -0.00242 -0.01101 -0.00701 54 Ru -0.01150 -0.03346 -0.05302 55 Ru -0.00003 0.00299 1.68815 56 Ru 0.00001 0.00411 -2.32957 57 Ru 0.00022 -0.08348 0.13441 58 Ru 0.00026 -0.00494 -0.36568 59 Ru -0.00006 0.03123 0.00756 60 Ru -0.00026 0.00691 0.07160 61 Ru 0.00409 0.01820 -0.06229 62 Ru -0.00008 -0.00398 1.67323 63 Ru 0.00006 -0.04848 -2.37696 64 Ru -0.00042 0.06977 0.10436 65 Ru 0.00001 -0.03823 -0.27363 66 Ru -0.00173 -0.04843 -0.00295 67 Ru 0.00428 0.01788 -0.01220 68 Ru -0.00085 0.02038 -0.01726 69 O 0.02029 0.02649 0.00650 70 Ni 0.00135 -0.00829 0.00687 71 Ni -0.00133 -0.00182 0.01117 72 O 0.00665 0.02345 0.03305 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197504 -0.007450 20.156997 ( 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 0.000017 -0.002055 23.388922 ( 0.0000, 0.0000, 0.0000) 9 O 3.198243 0.010195 22.779953 ( 0.0000, 0.0000, 0.0000) 10 O 1.241760 1.545064 21.430184 ( 0.0000, 0.0000, 0.0000) 11 O 5.153174 1.545060 21.429795 ( 0.0000, 0.0000, 0.0000) 12 O 0.000687 0.022878 25.759687 ( 0.0000, 0.0000, 0.0000) 13 O 4.417333 1.610286 24.701817 ( 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 3.197831 3.101264 20.160476 ( 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 -0.000040 3.088691 23.380562 ( 0.0000, 0.0000, 0.0000) 23 O 3.199523 3.113935 22.632914 ( 0.0000, 0.0000, 0.0000) 24 O 1.247191 4.668208 21.411000 ( 0.0000, 0.0000, 0.0000) 25 O 5.149291 4.668776 21.411208 ( 0.0000, 0.0000, 0.0000) 26 O 0.003575 3.085690 25.901184 ( 0.0000, 0.0000, 0.0000) 27 O 4.397228 4.690859 24.800971 ( 0.0000, 0.0000, 0.0000) 28 O 1.998982 4.691253 24.798287 ( 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 3.197612 6.248056 20.165325 ( 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 0.000005 6.244943 23.374913 ( 0.0000, 0.0000, 0.0000) 38 O 3.198235 6.232515 22.577667 ( 0.0000, 0.0000, 0.0000) 39 O 1.235801 7.788055 21.433760 ( 0.0000, 0.0000, 0.0000) 40 O 5.159354 7.787640 21.433676 ( 0.0000, 0.0000, 0.0000) 41 O -0.000831 6.282478 25.886830 ( 0.0000, 0.0000, 0.0000) 42 O 4.407587 7.736666 24.707803 ( 0.0000, 0.0000, 0.0000) 43 O 1.988224 7.736399 24.708197 ( 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 -0.000135 0.003929 21.455705 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197482 1.511256 21.442201 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197815 -0.047829 24.901078 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001941 1.646512 24.773508 ( 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 0.000104 3.109164 21.452300 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198249 4.680855 21.381041 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198480 3.185277 24.492662 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000195 6.220040 21.455013 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197332 7.811686 21.459677 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000699 7.713818 24.743490 ( 0.0000, 0.0000, 0.0000) 69 O 3.188909 0.064999 26.595131 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198122 6.196082 24.556156 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000581 4.686816 24.664286 ( 0.0000, 0.0000, 1.1000) 72 O 1.979610 1.610148 24.696926 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:50:20 -2.95 +inf -518.618245 3 1 -0.0001 iter: 2 19:51:20 -1.88 -1.91 -551.455603 4 1 -0.0001 iter: 3 19:52:19 -2.14 -1.37 -517.119482 3 1 -0.0001 iter: 4 19:53:18 -2.81 -2.26 -516.650767 3 1 -0.0001 iter: 5 19:54:17 -3.05 -2.69 -516.579224 3 1 -0.0001 iter: 6 19:55:15 -4.18 -2.92 -516.572917 3 1 -0.0001 iter: 7 19:56:13 -4.30 -3.19 -516.561751 3 1 -0.0001 iter: 8 19:57:12 -4.95 -3.47 -516.560989 2 1 -0.0001 iter: 9 19:58:11 -5.29 -3.74 -516.560266 2 1 -0.0001 iter: 10 19:59:10 -5.74 -3.81 -516.560598 2 1 -0.0001 iter: 11 20:00:08 -6.24 -3.80 -516.560050 2 1 -0.0001 iter: 12 20:01:07 -6.54 -3.90 -516.560374 2 1 -0.0000 iter: 13 20:02:06 -6.55 -3.88 -516.560252 2 1 -0.0000 iter: 14 20:03:05 -6.63 -3.96 -516.560359 2 1 +0.0000 iter: 15 20:04:04 -6.60 -3.97 -516.559815 2 1 -0.0000 iter: 16 20:05:04 -6.68 -3.99 -516.560096 2 1 +0.0001 iter: 17 20:06:03 -6.53 -4.14 -516.559924 2 1 -0.0000 Converged after 17 iterations. Dipole moment: (-60.012715, -52.277801, -0.247975) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000035) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 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, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000004) 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, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, 0.000003) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000015) 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, 0.000002) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000009) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, -0.000056) 71 Ni ( 0.000000, 0.000000, -0.000004) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.860135 Potential: -536.320156 External: +0.000000 XC: -381.297247 Entropy (-ST): -0.476363 Local: +23.435525 -------------------------- Free energy: -516.798106 Extrapolated: -516.559924 Dipole-layer corrected work functions: 5.696289, 6.448623 eV Spin contamination: 0.000068 electrons Fermi level: -6.07246 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13424 0.25827 -6.13423 0.25825 0 338 -6.09660 0.20615 -6.09660 0.20615 0 339 -6.01201 0.07663 -6.01201 0.07663 0 340 -6.00695 0.07082 -6.00694 0.07082 1 337 -6.10336 0.21660 -6.10336 0.21660 1 338 -6.07448 0.17004 -6.07448 0.17004 1 339 -6.06214 0.14953 -6.06214 0.14954 1 340 -6.03630 0.10890 -6.03631 0.10891 Gap: 0.012 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00010 -0.00605 -0.31307 1 O -0.00003 -0.01168 0.55719 2 O -0.46447 -0.00679 -0.68914 3 O 0.46416 -0.00682 -0.68902 4 O 0.00051 0.01593 -0.03351 5 O -0.00045 0.02581 0.41502 6 O 0.03806 0.00604 -0.04997 7 O -0.03813 0.00652 -0.04983 8 O 0.00234 -0.01367 -0.00568 9 O -0.00276 0.01105 0.00051 10 O -0.01405 0.00416 -0.00507 11 O 0.01563 0.00141 -0.00418 12 O -0.00111 0.02175 0.01355 13 O 0.00274 0.00976 0.03706 14 O 0.00003 0.01712 -0.36080 15 O -0.00018 0.02270 0.51048 16 O -0.45020 -0.00354 -0.68385 17 O 0.45027 -0.00370 -0.68388 18 O 0.00100 0.00183 -0.06503 19 O -0.00033 -0.12683 0.66162 20 O -0.03910 -0.00025 -0.00501 21 O 0.03916 -0.00026 -0.00530 22 O 0.00297 0.01772 0.01104 23 O -0.00210 0.01620 0.05042 24 O 0.01353 0.00657 -0.00265 25 O -0.01587 0.00775 -0.00183 26 O 0.00732 -0.00162 0.05804 27 O -0.00291 0.00853 -0.00726 28 O 0.00141 0.00474 0.00984 29 O -0.00014 -0.00100 -0.34914 30 O -0.00003 0.00421 0.53817 31 O -0.45887 0.00705 -0.67721 32 O 0.45897 0.00714 -0.67722 33 O 0.00035 0.00251 -0.00607 34 O 0.00053 0.15922 0.63691 35 O 0.03111 0.00394 -0.05563 36 O -0.03101 0.00350 -0.05609 37 O 0.00669 0.01527 0.00382 38 O -0.00700 0.01474 -0.04533 39 O -0.00182 -0.00408 -0.00003 40 O 0.00608 -0.00080 0.00329 41 O -0.00373 -0.03704 -0.00559 42 O 0.01519 0.03035 0.03060 43 O -0.02012 0.01709 0.03124 44 O -0.00004 -0.00744 1.40008 45 O -0.00011 0.00399 1.37404 46 O -0.00026 0.00677 1.38486 47 Ru 0.00007 0.00599 1.67832 48 Ru 0.00051 0.03349 -2.36622 49 Ru 0.00044 0.00830 0.01572 50 Ru 0.00009 0.02194 -0.26865 51 Ru -0.00590 0.02134 -0.03387 52 Ru 0.00254 -0.07592 0.03390 53 Ru 0.00303 -0.01109 0.00847 54 Ru -0.01853 -0.11411 -0.10335 55 Ru -0.00004 0.00304 1.70840 56 Ru 0.00015 0.00458 -2.33312 57 Ru 0.00039 -0.08109 0.13920 58 Ru 0.00038 -0.00652 -0.36165 59 Ru -0.00075 0.07189 0.01176 60 Ru -0.00042 0.08152 0.14759 61 Ru 0.00260 0.05071 -0.12052 62 Ru -0.00005 -0.00395 1.69401 63 Ru 0.00008 -0.04786 -2.37976 64 Ru -0.00019 0.07178 0.10523 65 Ru 0.00004 -0.03649 -0.27078 66 Ru 0.00151 -0.08396 -0.01313 67 Ru 0.00821 0.00199 -0.00638 68 Ru -0.00090 0.09789 -0.03455 69 O 0.02759 0.00534 -0.03293 70 Ni -0.00051 -0.02744 -0.00378 71 Ni -0.00177 -0.01776 0.00146 72 O -0.01007 0.00964 0.03631 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197551 -0.007412 20.156244 ( 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 -0.000129 -0.001931 23.388841 ( 0.0000, 0.0000, 0.0000) 9 O 3.198462 0.009538 22.779917 ( 0.0000, 0.0000, 0.0000) 10 O 1.241807 1.544359 21.429994 ( 0.0000, 0.0000, 0.0000) 11 O 5.153335 1.544364 21.429542 ( 0.0000, 0.0000, 0.0000) 12 O 0.000644 0.022994 25.758932 ( 0.0000, 0.0000, 0.0000) 13 O 4.417512 1.609264 24.700729 ( 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 3.197772 3.100470 20.159420 ( 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 3.088485 23.379804 ( 0.0000, 0.0000, 0.0000) 23 O 3.199342 3.113818 22.634156 ( 0.0000, 0.0000, 0.0000) 24 O 1.247343 4.667759 21.410695 ( 0.0000, 0.0000, 0.0000) 25 O 5.148971 4.668052 21.410461 ( 0.0000, 0.0000, 0.0000) 26 O 0.003471 3.084621 25.900429 ( 0.0000, 0.0000, 0.0000) 27 O 4.397839 4.689908 24.799627 ( 0.0000, 0.0000, 0.0000) 28 O 1.998339 4.690317 24.796428 ( 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 3.197606 6.247874 20.165520 ( 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 -0.000262 6.244097 23.374920 ( 0.0000, 0.0000, 0.0000) 38 O 3.198426 6.232151 22.576197 ( 0.0000, 0.0000, 0.0000) 39 O 1.235680 7.787557 21.433592 ( 0.0000, 0.0000, 0.0000) 40 O 5.159516 7.787305 21.433247 ( 0.0000, 0.0000, 0.0000) 41 O -0.000224 6.283405 25.887545 ( 0.0000, 0.0000, 0.0000) 42 O 4.408092 7.737034 24.708131 ( 0.0000, 0.0000, 0.0000) 43 O 1.987447 7.736585 24.707118 ( 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 -0.000120 0.003740 21.454588 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197587 1.509840 21.442563 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197669 -0.048429 24.899285 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001568 1.644758 24.770807 ( 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 0.000123 3.109547 21.451940 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198175 4.681155 21.382495 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198447 3.185092 24.491687 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000143 6.218776 21.454781 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197482 7.811595 21.458895 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000605 7.714501 24.743009 ( 0.0000, 0.0000, 0.0000) 69 O 3.188485 0.063282 26.593065 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198079 6.195292 24.554988 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000489 4.685416 24.664346 ( 0.0000, 0.0000, 1.1000) 72 O 1.979182 1.609340 24.695759 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:08:37 -3.54 +inf -516.740403 3 1 -0.0000 iter: 2 20:09:35 -3.03 -2.49 -519.816959 3 1 -0.0001 iter: 3 20:10:34 -3.18 -1.80 -516.567715 3 1 -0.0000 iter: 4 20:11:33 -4.09 -3.34 -516.565175 2 1 -0.0000 iter: 5 20:12:32 -4.64 -3.48 -516.562521 2 1 -0.0000 iter: 6 20:13:31 -5.03 -3.74 -516.562226 2 1 -0.0000 iter: 7 20:14:30 -5.62 -3.77 -516.561041 2 1 -0.0001 iter: 8 20:15:29 -5.83 -3.54 -516.561145 2 1 -0.0001 iter: 9 20:16:29 -6.29 -4.06 -516.560961 2 1 -0.0001 Converged after 9 iterations. Dipole moment: (-59.986049, -52.109121, -0.248494) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000034) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000004) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 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, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000014) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000018) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000010) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, 0.000010) 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, 0.000011) 68 Ru ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000059) 71 Ni ( 0.000000, 0.000000, -0.000002) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.519824 Potential: -535.927227 External: +0.000000 XC: -381.331344 Entropy (-ST): -0.476613 Local: +23.416093 -------------------------- Free energy: -516.799268 Extrapolated: -516.560961 Dipole-layer corrected work functions: 5.697526, 6.451436 eV Spin contamination: 0.000088 electrons Fermi level: -6.07448 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13576 0.25768 -6.13575 0.25767 0 338 -6.09816 0.20541 -6.09816 0.20541 0 339 -6.01389 0.07646 -6.01389 0.07646 0 340 -6.00900 0.07085 -6.00899 0.07084 1 337 -6.10554 0.21683 -6.10555 0.21684 1 338 -6.07648 0.16999 -6.07648 0.17000 1 339 -6.06415 0.14951 -6.06416 0.14952 1 340 -6.03848 0.10913 -6.03849 0.10914 Gap: 0.012 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00677 -0.30495 1 O 0.00006 -0.01129 0.56030 2 O -0.46422 -0.00670 -0.69313 3 O 0.46393 -0.00673 -0.69303 4 O 0.00147 0.02971 -0.04044 5 O 0.00064 0.02257 0.45377 6 O 0.03947 0.00673 -0.05246 7 O -0.03959 0.00705 -0.05210 8 O -0.00203 0.05172 0.04741 9 O 0.00611 0.00896 0.01945 10 O -0.00018 -0.04921 -0.01357 11 O 0.01238 -0.04875 -0.01507 12 O -0.00041 0.02460 -0.02502 13 O 0.02457 -0.04753 -0.00226 14 O 0.00006 0.01410 -0.35207 15 O -0.00022 0.02260 0.50704 16 O -0.45001 -0.00373 -0.68824 17 O 0.45010 -0.00387 -0.68827 18 O -0.00170 -0.04570 -0.13216 19 O 0.00075 -0.13064 0.67345 20 O -0.04058 -0.00036 -0.00156 21 O 0.04050 -0.00041 -0.00170 22 O -0.00361 0.01770 -0.01669 23 O -0.00576 0.04757 0.13821 24 O 0.00002 -0.01364 -0.01596 25 O -0.01113 -0.03050 -0.03035 26 O 0.00234 0.03358 0.03368 27 O 0.03107 -0.04197 -0.02696 28 O -0.02134 -0.04325 -0.03123 29 O -0.00003 0.00010 -0.34029 30 O 0.00011 0.00413 0.54669 31 O -0.45877 0.00716 -0.68138 32 O 0.45884 0.00724 -0.68142 33 O -0.00053 0.02242 0.00594 34 O 0.00075 0.15102 0.64669 35 O 0.03214 0.00316 -0.05398 36 O -0.03213 0.00284 -0.05393 37 O -0.00760 -0.01754 -0.01419 38 O 0.00198 -0.05348 -0.11236 39 O -0.00123 -0.01369 -0.00304 40 O -0.00179 -0.00227 -0.01097 41 O 0.01168 0.04989 0.07743 42 O 0.04896 0.06724 0.02678 43 O -0.06551 0.04798 -0.01608 44 O -0.00004 -0.00785 1.38884 45 O -0.00013 0.00389 1.36337 46 O -0.00025 0.00764 1.37486 47 Ru 0.00005 0.00620 1.68464 48 Ru 0.00045 0.03484 -2.37013 49 Ru -0.00000 0.00916 0.01315 50 Ru 0.00023 0.02627 -0.26717 51 Ru -0.00429 0.01879 -0.02097 52 Ru -0.00208 -0.02600 0.01720 53 Ru 0.00849 0.01248 0.08082 54 Ru -0.00713 -0.03749 -0.02033 55 Ru -0.00004 0.00312 1.71387 56 Ru 0.00005 0.00497 -2.33585 57 Ru 0.00008 -0.08326 0.15603 58 Ru 0.00012 -0.00775 -0.36449 59 Ru -0.00209 0.04575 0.00375 60 Ru 0.00189 0.06480 0.08093 61 Ru -0.00012 0.05394 -0.07701 62 Ru -0.00005 -0.00404 1.69922 63 Ru -0.00001 -0.04948 -2.38229 64 Ru -0.00053 0.07108 0.10667 65 Ru 0.00001 -0.04276 -0.26766 66 Ru 0.00455 -0.01799 -0.00715 67 Ru 0.00279 -0.00148 0.02159 68 Ru 0.00137 0.04154 -0.00745 69 O 0.00479 -0.04361 -0.08435 70 Ni -0.00210 -0.02188 -0.00669 71 Ni -0.00117 -0.01476 -0.00797 72 O -0.02767 -0.03160 -0.00792 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197691 -0.007223 20.154078 ( 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 -0.000550 -0.001993 23.389935 ( 0.0000, 0.0000, 0.0000) 9 O 3.198603 0.008292 22.779345 ( 0.0000, 0.0000, 0.0000) 10 O 1.241936 1.543285 21.430066 ( 0.0000, 0.0000, 0.0000) 11 O 5.153429 1.543267 21.429375 ( 0.0000, 0.0000, 0.0000) 12 O 0.000367 0.023718 25.756465 ( 0.0000, 0.0000, 0.0000) 13 O 4.418261 1.607538 24.698676 ( 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 3.197738 3.098587 20.156047 ( 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 -0.000295 3.087496 23.378142 ( 0.0000, 0.0000, 0.0000) 23 O 3.198957 3.113375 22.640462 ( 0.0000, 0.0000, 0.0000) 24 O 1.247691 4.667226 21.410818 ( 0.0000, 0.0000, 0.0000) 25 O 5.148456 4.667237 21.409847 ( 0.0000, 0.0000, 0.0000) 26 O 0.003514 3.081099 25.899674 ( 0.0000, 0.0000, 0.0000) 27 O 4.400079 4.688483 24.795175 ( 0.0000, 0.0000, 0.0000) 28 O 1.995509 4.688703 24.791291 ( 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 3.197681 6.247837 20.167767 ( 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 -0.000326 6.243851 23.375627 ( 0.0000, 0.0000, 0.0000) 38 O 3.198511 6.231838 22.571807 ( 0.0000, 0.0000, 0.0000) 39 O 1.235266 7.786933 21.434229 ( 0.0000, 0.0000, 0.0000) 40 O 5.160047 7.786911 21.433614 ( 0.0000, 0.0000, 0.0000) 41 O 0.000614 6.283967 25.886727 ( 0.0000, 0.0000, 0.0000) 42 O 4.409260 7.739612 24.709602 ( 0.0000, 0.0000, 0.0000) 43 O 1.985694 7.738519 24.706261 ( 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 -0.000253 0.004233 21.450199 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197939 1.505444 21.445094 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197457 -0.050749 24.893248 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000276 1.638007 24.760476 ( 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 0.000140 3.111859 21.450695 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197989 4.683194 21.389847 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198521 3.186500 24.488537 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000037 6.214530 21.453739 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198103 7.811764 21.456041 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000530 7.719858 24.740176 ( 0.0000, 0.0000, 0.0000) 69 O 3.188750 0.060690 26.586757 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197841 6.193225 24.551419 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000167 4.680373 24.665302 ( 0.0000, 0.0000, 1.1000) 72 O 1.978231 1.607281 24.693484 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:19:04 -2.46 +inf -517.692212 4 1 -0.0000 iter: 2 20:20:03 -2.22 -2.11 -534.087354 3 1 -0.0001 iter: 3 20:21:03 -2.41 -1.48 -516.619993 3 1 -0.0001 iter: 4 20:22:02 -3.37 -2.81 -516.582572 2 1 -0.0001 iter: 5 20:23:00 -3.92 -3.05 -516.564289 3 1 -0.0001 iter: 6 20:24:00 -4.35 -3.30 -516.559727 2 1 -0.0001 iter: 7 20:24:59 -4.41 -3.32 -516.579070 2 1 -0.0001 iter: 8 20:25:58 -4.99 -2.98 -516.557984 2 1 -0.0002 iter: 9 20:26:57 -5.37 -3.47 -516.557849 2 1 -0.0001 iter: 10 20:27:55 -5.58 -3.57 -516.557670 2 1 -0.0001 iter: 11 20:28:54 -5.66 -3.63 -516.559205 2 1 -0.0002 iter: 12 20:29:53 -6.23 -3.52 -516.557572 2 1 -0.0001 iter: 13 20:30:53 -6.15 -3.70 -516.557860 2 1 -0.0002 iter: 14 20:31:52 -5.78 -3.76 -516.557759 2 1 -0.0001 iter: 15 20:32:55 -5.75 -3.86 -516.557946 2 1 -0.0001 iter: 16 20:33:57 -6.05 -3.87 -516.557283 2 1 -0.0002 iter: 17 20:35:00 -6.16 -3.63 -516.557547 2 1 -0.0002 iter: 18 20:36:03 -6.13 -4.03 -516.557472 2 1 -0.0001 Converged after 18 iterations. Dipole moment: (-59.908531, -51.828006, -0.254366) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000024) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 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, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000007) 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, 0.000006) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000012) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000030) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, -0.000008) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000019) 68 Ru ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, -0.000048) 71 Ni ( 0.000000, 0.000000, 0.000002) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.528399 Potential: -536.772747 External: +0.000000 XC: -381.485725 Entropy (-ST): -0.477406 Local: +23.411303 -------------------------- Free energy: -516.796175 Extrapolated: -516.557472 Dipole-layer corrected work functions: 5.696322, 6.468047 eV Spin contamination: 0.000095 electrons Fermi level: -6.08218 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14290 0.25702 -6.14290 0.25703 0 338 -6.10527 0.20447 -6.10527 0.20447 0 339 -6.02029 0.07493 -6.02029 0.07494 0 340 -6.01743 0.07166 -6.01742 0.07166 1 337 -6.11394 0.21788 -6.11394 0.21788 1 338 -6.08368 0.16916 -6.08368 0.16916 1 339 -6.07165 0.14918 -6.07166 0.14919 1 340 -6.04702 0.11036 -6.04702 0.11036 Gap: 0.012 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00617 -0.30516 1 O 0.00012 -0.01205 0.55879 2 O -0.46379 -0.00643 -0.69178 3 O 0.46367 -0.00641 -0.69172 4 O 0.00000 -0.00696 0.01464 5 O 0.00031 0.02238 0.40336 6 O 0.04326 0.00390 -0.06709 7 O -0.04331 0.00392 -0.06675 8 O 0.00172 0.00376 -0.05958 9 O 0.00287 -0.00929 0.03633 10 O -0.00739 0.01382 -0.00178 11 O 0.00960 0.01582 0.00047 12 O 0.00168 0.01278 0.02794 13 O -0.03482 0.01515 -0.02528 14 O 0.00000 0.01032 -0.35512 15 O -0.00010 0.02243 0.51170 16 O -0.45006 -0.00399 -0.68588 17 O 0.45006 -0.00410 -0.68595 18 O -0.00016 0.02326 0.10684 19 O 0.00155 -0.13270 0.65167 20 O -0.04078 0.00315 -0.00758 21 O 0.04081 0.00324 -0.00723 22 O -0.00278 0.00151 -0.02609 23 O 0.00030 -0.01315 -0.14250 24 O 0.01510 -0.01218 -0.00181 25 O -0.02208 -0.01336 0.00205 26 O 0.00148 -0.07412 -0.04978 27 O -0.03509 0.01236 -0.00088 28 O 0.04416 0.00959 -0.00064 29 O 0.00000 0.00221 -0.34186 30 O 0.00011 0.00356 0.54905 31 O -0.45920 0.00715 -0.67963 32 O 0.45922 0.00717 -0.67967 33 O 0.00023 -0.00802 -0.03852 34 O 0.00107 0.14467 0.63115 35 O 0.03012 0.00047 -0.05456 36 O -0.03009 0.00035 -0.05438 37 O -0.00493 -0.00186 -0.02476 38 O 0.00242 0.04087 0.05006 39 O -0.01067 -0.01328 -0.01142 40 O 0.01365 -0.01507 -0.00912 41 O -0.00081 0.04550 -0.05149 42 O -0.01302 -0.05601 -0.03199 43 O 0.01753 -0.04571 -0.03067 44 O 0.00006 -0.01084 1.39994 45 O 0.00001 0.00429 1.37189 46 O -0.00008 0.01033 1.38063 47 Ru 0.00000 0.00681 1.68816 48 Ru 0.00015 0.03779 -2.37144 49 Ru -0.00052 0.01328 -0.02741 50 Ru 0.00023 0.03680 -0.28208 51 Ru 0.00989 -0.04554 0.06117 52 Ru -0.00840 0.14369 -0.04888 53 Ru -0.00882 0.08450 0.11313 54 Ru 0.02104 0.20893 0.15276 55 Ru -0.00004 0.00199 1.71754 56 Ru 0.00008 0.00305 -2.33817 57 Ru 0.00032 -0.08035 0.14177 58 Ru -0.00039 -0.00528 -0.37480 59 Ru 0.00131 -0.07282 0.00094 60 Ru 0.00375 -0.14330 -0.18780 61 Ru -0.01126 -0.09247 0.17881 62 Ru -0.00007 -0.00345 1.70176 63 Ru -0.00004 -0.05008 -2.38523 64 Ru -0.00049 0.06530 0.12474 65 Ru 0.00019 -0.04873 -0.27679 66 Ru 0.00358 0.13063 0.04280 67 Ru -0.01221 0.01225 0.02683 68 Ru -0.00472 -0.22309 0.04934 69 O 0.00409 0.00563 -0.02072 70 Ni 0.00169 0.05116 0.02897 71 Ni 0.00036 0.04385 -0.01236 72 O 0.01937 0.02340 -0.02330 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197607 -0.007141 20.154989 ( 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 -0.000263 -0.001641 23.389319 ( 0.0000, 0.0000, 0.0000) 9 O 3.198682 0.008892 22.780012 ( 0.0000, 0.0000, 0.0000) 10 O 1.241679 1.543730 21.429981 ( 0.0000, 0.0000, 0.0000) 11 O 5.153678 1.543773 21.429457 ( 0.0000, 0.0000, 0.0000) 12 O 0.000573 0.023670 25.758089 ( 0.0000, 0.0000, 0.0000) 13 O 4.417736 1.608101 24.700127 ( 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 3.197742 3.099666 20.158350 ( 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 -0.000260 3.088614 23.378916 ( 0.0000, 0.0000, 0.0000) 23 O 3.199205 3.113980 22.636032 ( 0.0000, 0.0000, 0.0000) 24 O 1.247692 4.667197 21.410501 ( 0.0000, 0.0000, 0.0000) 25 O 5.148379 4.667211 21.409918 ( 0.0000, 0.0000, 0.0000) 26 O 0.003541 3.083680 25.900238 ( 0.0000, 0.0000, 0.0000) 27 O 4.398371 4.688891 24.798141 ( 0.0000, 0.0000, 0.0000) 28 O 1.997748 4.689113 24.794687 ( 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 3.197624 6.248060 20.165781 ( 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 -0.000420 6.243576 23.374829 ( 0.0000, 0.0000, 0.0000) 38 O 3.198484 6.232198 22.574005 ( 0.0000, 0.0000, 0.0000) 39 O 1.235318 7.786989 21.433655 ( 0.0000, 0.0000, 0.0000) 40 O 5.159872 7.786930 21.433121 ( 0.0000, 0.0000, 0.0000) 41 O 0.000167 6.283827 25.887472 ( 0.0000, 0.0000, 0.0000) 42 O 4.408998 7.738040 24.708843 ( 0.0000, 0.0000, 0.0000) 43 O 1.986299 7.737200 24.706646 ( 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 -0.000168 0.004022 21.453264 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197661 1.508831 21.443348 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197707 -0.048890 24.898290 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001235 1.643450 24.768023 ( 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 0.000091 3.110538 21.451605 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198165 4.682053 21.384650 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198500 3.185623 24.490433 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000146 6.217615 21.454463 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197656 7.811810 21.458109 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000641 7.715614 24.742406 ( 0.0000, 0.0000, 0.0000) 69 O 3.188697 0.061951 26.590728 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197966 6.194731 24.554189 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000356 4.683811 24.664348 ( 0.0000, 0.0000, 1.1000) 72 O 1.978734 1.608182 24.695020 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:38:44 -2.70 +inf -517.540832 3 1 -0.0000 iter: 2 20:39:46 -2.32 -2.12 -532.452661 3 1 -0.0000 iter: 3 20:40:47 -2.52 -1.50 -516.589451 3 1 -0.0001 iter: 4 20:41:48 -3.49 -2.97 -516.570730 3 1 -0.0001 iter: 5 20:42:49 -4.05 -3.23 -516.563928 2 1 -0.0001 iter: 6 20:43:51 -4.61 -3.47 -516.561924 3 1 -0.0002 iter: 7 20:44:52 -4.90 -3.49 -516.564241 2 1 -0.0001 iter: 8 20:45:54 -5.45 -3.46 -516.561488 2 1 -0.0001 iter: 9 20:46:56 -5.48 -3.60 -516.561383 2 1 -0.0001 iter: 10 20:47:57 -5.79 -3.71 -516.561406 2 1 -0.0000 iter: 11 20:48:58 -5.85 -3.76 -516.562899 2 1 -0.0001 iter: 12 20:50:00 -6.38 -3.63 -516.561441 2 1 +0.0000 iter: 13 20:51:01 -6.37 -3.85 -516.561788 2 1 +0.0001 iter: 14 20:52:04 -5.96 -3.87 -516.561825 2 1 +0.0001 iter: 15 20:53:06 -5.86 -3.88 -516.561705 2 1 +0.0002 iter: 16 20:54:07 -6.08 -3.94 -516.560815 2 1 +0.0002 iter: 17 20:55:08 -6.07 -3.63 -516.561328 2 1 +0.0002 iter: 18 20:56:10 -6.74 -4.17 -516.561186 2 1 +0.0002 Converged after 18 iterations. Dipole moment: (-59.966638, -52.072516, -0.249726) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000164) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000003) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, 0.000002) 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, 0.000004) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000007) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, 0.000007) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000013) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000012) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000049) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000007) 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, 0.000021) 68 Ru ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000021) 71 Ni ( 0.000000, 0.000000, 0.000016) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.177994 Potential: -536.527726 External: +0.000000 XC: -381.401842 Entropy (-ST): -0.476936 Local: +23.428857 -------------------------- Free energy: -516.799654 Extrapolated: -516.561186 Dipole-layer corrected work functions: 5.695082, 6.452729 eV Spin contamination: 0.000044 electrons Fermi level: -6.07391 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13551 0.25806 -6.13551 0.25806 0 338 -6.09686 0.20426 -6.09685 0.20425 0 339 -6.01303 0.07612 -6.01302 0.07612 0 340 -6.00918 0.07170 -6.00918 0.07169 1 337 -6.10488 0.21671 -6.10487 0.21669 1 338 -6.07613 0.17037 -6.07613 0.17037 1 339 -6.06334 0.14912 -6.06333 0.14911 1 340 -6.03813 0.10946 -6.03813 0.10945 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 -0.00619 -0.30889 1 O -0.00002 -0.01213 0.55781 2 O -0.46325 -0.00667 -0.69055 3 O 0.46301 -0.00669 -0.69046 4 O 0.00012 0.01257 0.00233 5 O 0.00023 0.02457 0.41471 6 O 0.03927 0.00685 -0.05376 7 O -0.03939 0.00702 -0.05361 8 O 0.00221 -0.00394 -0.02642 9 O -0.00102 0.00267 0.01253 10 O -0.00678 0.00711 -0.00572 11 O 0.00758 0.00624 -0.00470 12 O -0.00011 0.01313 0.00516 13 O -0.00136 0.00742 0.00752 14 O 0.00002 0.01461 -0.35520 15 O -0.00015 0.02307 0.51089 16 O -0.44927 -0.00382 -0.68488 17 O 0.44934 -0.00394 -0.68493 18 O -0.00035 0.01283 -0.00299 19 O 0.00084 -0.13020 0.65953 20 O -0.03999 -0.00082 -0.00496 21 O 0.03993 -0.00074 -0.00495 22 O 0.00002 0.01394 0.00404 23 O -0.00061 0.00444 -0.01760 24 O 0.00638 0.01184 -0.00141 25 O -0.00666 0.01193 -0.00074 26 O 0.00267 -0.01264 0.01577 27 O -0.00647 0.01131 0.01057 28 O 0.00970 0.01243 0.01746 29 O -0.00005 -0.00016 -0.34301 30 O 0.00004 0.00409 0.54381 31 O -0.45792 0.00719 -0.67839 32 O 0.45796 0.00723 -0.67844 33 O -0.00004 -0.00908 -0.00917 34 O 0.00073 0.14865 0.63624 35 O 0.03030 0.00303 -0.05642 36 O -0.03026 0.00280 -0.05656 37 O 0.00137 0.00291 -0.00605 38 O -0.00228 0.01633 0.00023 39 O -0.00018 -0.00019 -0.00512 40 O 0.00356 0.00025 -0.00492 41 O -0.00115 -0.00169 0.00448 42 O -0.00224 -0.00357 0.00698 43 O 0.00297 -0.00327 0.00446 44 O -0.00000 -0.00859 1.40219 45 O -0.00009 0.00402 1.37549 46 O -0.00020 0.00813 1.38497 47 Ru 0.00006 0.00628 1.68777 48 Ru 0.00040 0.03553 -2.36426 49 Ru 0.00018 0.01224 -0.00031 50 Ru 0.00022 0.02902 -0.27025 51 Ru -0.00026 -0.00625 -0.01689 52 Ru 0.00168 -0.03882 0.00814 53 Ru -0.00203 -0.00244 -0.02077 54 Ru -0.00998 -0.04361 -0.02973 55 Ru -0.00003 0.00280 1.71739 56 Ru 0.00004 0.00389 -2.33071 57 Ru 0.00026 -0.08496 0.15094 58 Ru 0.00013 -0.00575 -0.36287 59 Ru 0.00160 0.01195 0.00458 60 Ru -0.00264 0.02850 0.04249 61 Ru -0.00081 0.00020 -0.04073 62 Ru -0.00005 -0.00382 1.70276 63 Ru 0.00010 -0.04893 -2.37765 64 Ru -0.00036 0.06948 0.10079 65 Ru -0.00005 -0.04275 -0.27383 66 Ru -0.00049 -0.03451 0.00482 67 Ru 0.00256 0.00388 -0.01130 68 Ru -0.00203 0.04404 -0.00966 69 O 0.01153 -0.00253 0.01927 70 Ni 0.00056 -0.00022 -0.00424 71 Ni 0.00032 0.00062 0.00363 72 O -0.00572 0.01340 0.00719 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O O O O Ru 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 3.197617 -0.007217 20.155011 ( 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 -0.000328 -0.001738 23.389330 ( 0.0000, 0.0000, 0.0000) 9 O 3.198652 0.008915 22.779979 ( 0.0000, 0.0000, 0.0000) 10 O 1.241699 1.543769 21.429919 ( 0.0000, 0.0000, 0.0000) 11 O 5.153626 1.543803 21.429372 ( 0.0000, 0.0000, 0.0000) 12 O 0.000549 0.023686 25.757969 ( 0.0000, 0.0000, 0.0000) 13 O 4.417771 1.608231 24.700042 ( 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 3.197744 3.099677 20.158113 ( 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 -0.000300 3.088413 23.378865 ( 0.0000, 0.0000, 0.0000) 23 O 3.199171 3.113996 22.636478 ( 0.0000, 0.0000, 0.0000) 24 O 1.247698 4.667347 21.410594 ( 0.0000, 0.0000, 0.0000) 25 O 5.148418 4.667407 21.410017 ( 0.0000, 0.0000, 0.0000) 26 O 0.003611 3.083280 25.900058 ( 0.0000, 0.0000, 0.0000) 27 O 4.398519 4.689032 24.797914 ( 0.0000, 0.0000, 0.0000) 28 O 1.997536 4.689272 24.794549 ( 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 3.197635 6.248043 20.165940 ( 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 -0.000381 6.243648 23.374871 ( 0.0000, 0.0000, 0.0000) 38 O 3.198447 6.232170 22.573960 ( 0.0000, 0.0000, 0.0000) 39 O 1.235345 7.787091 21.433661 ( 0.0000, 0.0000, 0.0000) 40 O 5.159886 7.786998 21.433141 ( 0.0000, 0.0000, 0.0000) 41 O 0.000197 6.283809 25.887568 ( 0.0000, 0.0000, 0.0000) 42 O 4.408922 7.738219 24.708894 ( 0.0000, 0.0000, 0.0000) 43 O 1.986334 7.737398 24.706515 ( 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 -0.000168 0.003882 21.452942 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197687 1.508242 21.443475 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197617 -0.048935 24.897904 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001054 1.642675 24.767172 ( 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 0.000126 3.110604 21.451630 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198120 4.682207 21.385253 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198437 3.185541 24.490191 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000143 6.217232 21.454571 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197712 7.811895 21.458017 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000578 7.716280 24.742114 ( 0.0000, 0.0000, 0.0000) 69 O 3.188842 0.061759 26.590476 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197966 6.194656 24.553961 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000351 4.683540 24.664481 ( 0.0000, 0.0000, 1.1000) 72 O 1.978682 1.608240 24.694844 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:58:51 -4.48 +inf -516.577803 3 1 +0.0002 iter: 2 20:59:52 -3.92 -2.93 -517.014964 3 1 +0.0001 iter: 3 21:00:54 -3.99 -2.29 -516.563036 3 1 +0.0002 iter: 4 21:01:54 -4.80 -3.78 -516.562195 2 1 +0.0002 iter: 5 21:02:56 -5.27 -3.87 -516.561387 2 1 +0.0002 iter: 6 21:03:57 -5.74 -4.11 -516.561233 2 1 +0.0002 iter: 7 21:04:58 -6.26 -4.29 -516.561121 2 1 +0.0002 Converged after 7 iterations. Dipole moment: (-59.957922, -52.040829, -0.249435) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000164) 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, 0.000003) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000003) 23 O ( 0.000000, 0.000000, 0.000002) 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, 0.000004) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000003) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000017) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000014) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000017) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000048) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, 0.000010) 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, 0.000017) 68 Ru ( 0.000000, 0.000000, -0.000004) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, 0.000029) 71 Ni ( 0.000000, 0.000000, 0.000019) 72 O ( 0.000000, 0.000000, 0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.969350 Potential: -536.310987 External: +0.000000 XC: -381.404639 Entropy (-ST): -0.477034 Local: +23.423673 -------------------------- Free energy: -516.799638 Extrapolated: -516.561121 Dipole-layer corrected work functions: 5.697603, 6.454367 eV Spin contamination: 0.000054 electrons Fermi level: -6.07598 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.13708 0.25747 -6.13708 0.25746 0 338 -6.09908 0.20448 -6.09907 0.20447 0 339 -6.01503 0.07603 -6.01502 0.07602 0 340 -6.01097 0.07137 -6.01097 0.07137 1 337 -6.10724 0.21713 -6.10723 0.21711 1 338 -6.07791 0.16988 -6.07791 0.16987 1 339 -6.06566 0.14951 -6.06565 0.14950 1 340 -6.04033 0.10964 -6.04032 0.10963 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 -0.00659 -0.31060 1 O 0.00007 -0.01154 0.55934 2 O -0.46130 -0.00670 -0.69575 3 O 0.46107 -0.00671 -0.69566 4 O 0.00008 0.00678 0.01014 5 O 0.00037 0.02249 0.42152 6 O 0.03880 0.00593 -0.06248 7 O -0.03889 0.00609 -0.06216 8 O 0.00036 0.00242 -0.00989 9 O -0.00026 0.01150 0.00745 10 O -0.00320 0.01127 -0.00900 11 O 0.00040 0.00974 -0.00846 12 O -0.00001 0.00943 0.01324 13 O -0.00505 0.01986 0.00532 14 O 0.00001 0.01372 -0.35870 15 O -0.00015 0.02257 0.51286 16 O -0.44722 -0.00371 -0.69012 17 O 0.44728 -0.00385 -0.69014 18 O 0.00001 0.01319 -0.00890 19 O 0.00087 -0.13128 0.65581 20 O -0.04263 0.00040 -0.00884 21 O 0.04259 0.00048 -0.00878 22 O -0.00164 0.00160 -0.00863 23 O -0.00052 0.01779 -0.01429 24 O 0.00557 0.01379 -0.00396 25 O -0.00261 0.01699 -0.00189 26 O 0.00462 -0.01643 0.01690 27 O -0.00104 0.02193 0.00088 28 O 0.00072 0.02013 0.00945 29 O -0.00000 0.00038 -0.34699 30 O 0.00008 0.00383 0.54579 31 O -0.45605 0.00714 -0.68381 32 O 0.45608 0.00719 -0.68385 33 O 0.00020 0.00409 -0.00972 34 O 0.00105 0.14944 0.63186 35 O 0.02914 0.00252 -0.05862 36 O -0.02911 0.00228 -0.05850 37 O -0.00052 0.01073 -0.01602 38 O -0.00106 0.00181 -0.00181 39 O 0.00003 0.01214 -0.00460 40 O 0.00253 0.01021 -0.00303 41 O -0.00011 -0.00611 0.00433 42 O -0.00688 -0.00254 0.00079 43 O 0.00944 0.00301 -0.00380 44 O 0.00001 -0.00835 1.39469 45 O -0.00010 0.00378 1.36701 46 O -0.00019 0.00824 1.37774 47 Ru 0.00004 0.00659 1.68174 48 Ru 0.00035 0.03532 -2.36963 49 Ru -0.00010 0.01028 -0.00967 50 Ru 0.00019 0.02935 -0.27810 51 Ru 0.00141 -0.01054 0.00117 52 Ru 0.00007 0.01892 -0.00453 53 Ru -0.00111 0.01177 0.00588 54 Ru -0.00133 0.02467 0.01637 55 Ru -0.00004 0.00249 1.71145 56 Ru 0.00008 0.00538 -2.33537 57 Ru 0.00029 -0.08207 0.13798 58 Ru -0.00004 -0.00608 -0.37359 59 Ru -0.00016 -0.00504 -0.00498 60 Ru 0.00003 -0.01873 -0.01844 61 Ru -0.00070 -0.01345 0.00828 62 Ru -0.00006 -0.00381 1.69662 63 Ru 0.00005 -0.05026 -2.38277 64 Ru -0.00044 0.06903 0.10358 65 Ru 0.00004 -0.04397 -0.27740 66 Ru -0.00007 0.00708 -0.00096 67 Ru -0.00100 0.01091 -0.00204 68 Ru -0.00197 -0.02903 -0.00221 69 O 0.01401 0.00179 0.02004 70 Ni 0.00083 0.00705 0.00150 71 Ni -0.00002 0.00937 0.00095 72 O 0.00691 0.01974 0.00316 Writing to Ni-BC24-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 42.210 42.208 0.1% | Symmetrize density: 0.002 0.002 0.0% | Forces: 943.773 943.773 1.2% | Hamiltonian: 39.711 0.031 0.0% | Atomic: 4.349 0.038 0.0% | XC Correction: 4.311 4.311 0.0% | Calculate atomic Hamiltonians: 0.480 0.480 0.0% | Communicate: 15.264 15.264 0.0% | Hartree integrate/restrict: 0.311 0.311 0.0% | Initialize Hamiltonian: 0.001 0.001 0.0% | Poisson: 7.746 3.531 0.0% | Communicate bwd 0: 0.749 0.749 0.0% | Communicate bwd 1: 0.722 0.722 0.0% | Communicate fwd 0: 0.601 0.601 0.0% | Communicate fwd 1: 0.777 0.777 0.0% | fft: 0.631 0.631 0.0% | fft2: 0.734 0.734 0.0% | XC 3D grid: 11.491 11.491 0.0% | vbar: 0.039 0.039 0.0% | LCAO initialization: 10.184 0.554 0.0% | LCAO eigensolver: 2.217 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.556 1.556 0.0% | Orbital Layouts: 0.650 0.650 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 6.372 6.372 0.0% | Set positions (LCAO WFS): 1.040 0.852 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: 0.093 0.093 0.0% | mktci: 0.093 0.093 0.0% | Redistribute: 0.047 0.047 0.0% | SCF-cycle: 72877.951 1279.014 1.6% || Davidson: 70213.387 10842.267 13.9% |-----| Apply hamiltonian: 1319.985 1319.985 1.7% || Subspace diag: 11838.999 0.532 0.0% | calc_h_matrix: 3751.561 2567.248 3.3% || Apply hamiltonian: 1184.313 1184.313 1.5% || diagonalize: 489.687 489.687 0.6% | rotate_psi: 7597.219 7597.219 9.7% |---| calc. matrices: 27109.269 18602.170 23.8% |---------| Apply hamiltonian: 8507.099 8507.099 10.9% |---| diagonalize: 4355.556 4355.556 5.6% |-| rotate_psi: 14747.310 14747.310 18.9% |-------| Density: 169.074 0.029 0.0% | Atomic density matrices: 19.284 19.284 0.0% | Mix: 10.003 10.003 0.0% | Multipole moments: 0.846 0.846 0.0% | Pseudo density: 138.913 138.881 0.2% | Symmetrize density: 0.032 0.032 0.0% | Hamiltonian: 824.116 0.634 0.0% | Atomic: 89.758 0.824 0.0% | XC Correction: 88.934 88.934 0.1% | Calculate atomic Hamiltonians: 9.842 9.842 0.0% | Communicate: 316.991 316.991 0.4% | Hartree integrate/restrict: 6.510 6.510 0.0% | Poisson: 161.700 73.770 0.1% | Communicate bwd 0: 15.685 15.685 0.0% | Communicate bwd 1: 15.104 15.104 0.0% | Communicate fwd 0: 12.423 12.423 0.0% | Communicate fwd 1: 16.236 16.236 0.0% | fft: 13.184 13.184 0.0% | fft2: 15.299 15.299 0.0% | XC 3D grid: 237.895 237.895 0.3% | vbar: 0.785 0.785 0.0% | Orthonormalize: 392.360 0.034 0.0% | calc_s_matrix: 58.404 58.404 0.1% | inverse-cholesky: 157.438 157.438 0.2% | projections: 0.007 0.007 0.0% | rotate_psi_s: 176.476 176.476 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 4103.452 4103.452 5.3% |-| ------------------------------------------------------------------- Total: 78017.329 100.0% Memory usage: 723.57 MiB Date: Sat Sep 24 21:05:20 2022