___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node250.cluster Date: Fri Oct 7 04:49:13 2022 Arch: x86_64 Pid: 163968 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: 80 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: 101.46 MiB Calculator: 229.72 MiB Density: 6.62 MiB Arrays: 2.10 MiB Localized functions: 3.94 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 221.28 MiB Arrays psit_nG: 145.20 MiB Eigensolver: 75.02 MiB Projections: 0.51 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 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 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 3.197197 -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 3.179341 3.033374 26.632661 ( 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 04:50:31 +0.74 +inf -645.484317 3 1 +0.1145 iter: 2 04:51:29 -0.30 -1.01 -637.316744 4 1 +0.0665 iter: 3 04:52:28 -0.62 -1.01 -665.316182 4 1 +0.0921 iter: 4 04:53:27 -0.67 -0.99 -596.819595 35 1 +0.3949 iter: 5 04:54:25 -0.48 -1.11 -642.477642 36 1 +0.0022 iter: 6 04:55:24 -1.04 -1.06 -551.933254 38 1 +0.0269 iter: 7 04:56:23 -1.20 -1.20 -537.404175 37 1 +0.0317 iter: 8 04:57:21 -1.65 -1.28 -538.765998 37 1 +0.0198 iter: 9 04:58:20 -1.77 -1.27 -536.969517 3 1 +0.0206 iter: 10 04:59:19 -1.78 -1.29 -525.542020 3 1 +0.0093 iter: 11 05:00:17 -1.60 -1.37 -520.634697 3 1 +0.0122 iter: 12 05:01:16 -1.62 -1.45 -519.111504 4 1 +0.0072 iter: 13 05:02:14 -1.62 -1.49 -525.767879 3 1 +0.0087 iter: 14 05:03:13 -1.99 -1.40 -516.344011 3 1 +0.0074 iter: 15 05:04:12 -2.25 -1.57 -515.963550 3 1 +0.0090 iter: 16 05:05:10 -2.40 -1.59 -515.983605 3 1 +0.0094 iter: 17 05:06:09 -2.31 -1.62 -518.396659 4 1 +0.0101 iter: 18 05:07:07 -2.47 -1.57 -515.806620 3 1 +0.0121 iter: 19 05:08:01 -2.68 -1.69 -515.752369 3 1 +0.0153 iter: 20 05:08:56 -2.41 -1.73 -516.068350 4 1 +0.0136 iter: 21 05:09:55 -2.34 -1.88 -517.549653 4 1 +0.0239 iter: 22 05:10:54 -2.76 -1.81 -516.727660 3 1 +0.0140 iter: 23 05:11:52 -2.80 -1.90 -516.268471 4 1 +0.0215 iter: 24 05:12:51 -2.73 -2.09 -516.181374 4 1 +0.0233 iter: 25 05:13:50 -2.65 -2.13 -516.199774 4 1 +0.0316 iter: 26 05:14:49 -2.92 -2.05 -516.566952 3 1 +0.0244 iter: 27 05:15:47 -3.12 -2.02 -515.940984 3 1 +0.0359 iter: 28 05:16:46 -3.06 -2.13 -515.846802 3 1 +0.0394 iter: 29 05:17:45 -3.13 -2.15 -515.755777 3 1 +0.0316 iter: 30 05:18:43 -3.05 -2.17 -515.858540 3 1 +0.0468 iter: 31 05:19:42 -3.15 -2.15 -516.049844 3 1 +0.0298 iter: 32 05:20:40 -2.80 -2.10 -515.574241 4 1 +0.0427 iter: 33 05:21:39 -3.25 -2.45 -515.548782 3 1 +0.0448 iter: 34 05:22:37 -3.07 -2.51 -515.522979 3 1 +0.0570 iter: 35 05:23:36 -4.02 -2.70 -515.543461 3 1 +0.0411 iter: 36 05:24:35 -3.92 -2.64 -515.521355 3 1 +0.0403 iter: 37 05:25:34 -3.83 -2.77 -515.526447 3 1 +0.0591 iter: 38 05:26:32 -3.86 -2.83 -515.529405 3 1 +0.0690 iter: 39 05:27:31 -3.94 -2.83 -515.701286 3 1 +0.0542 iter: 40 05:28:30 -3.89 -2.46 -515.526083 3 1 +0.0887 iter: 41 05:29:29 -4.33 -2.88 -515.523243 3 1 +0.0869 iter: 42 05:30:27 -4.13 -2.90 -515.515090 3 1 +0.1307 iter: 43 05:31:26 -4.03 -2.94 -515.650521 2 1 +0.0721 iter: 44 05:32:25 -4.04 -2.54 -515.509130 3 1 +0.1280 iter: 45 05:33:24 -4.21 -3.05 -515.505166 3 1 +0.1137 iter: 46 05:34:23 -4.33 -3.12 -515.502229 3 1 +0.1680 iter: 47 05:35:21 -4.43 -3.23 -515.500337 3 1 -0.0132 iter: 48 05:36:20 -4.36 -3.15 -515.523792 3 1 -0.0273 iter: 49 05:37:19 -4.58 -2.92 -515.498683 2 1 -0.0310 iter: 50 05:38:17 -5.16 -3.54 -515.498364 2 1 -0.0237 iter: 51 05:39:16 -5.09 -3.57 -515.497369 3 1 -0.0150 iter: 52 05:40:14 -5.74 -3.72 -515.499197 2 1 -0.0153 iter: 53 05:41:13 -5.75 -3.56 -515.497323 2 1 -0.0164 iter: 54 05:42:12 -5.86 -3.82 -515.497298 2 1 -0.0125 iter: 55 05:43:10 -5.92 -3.92 -515.497041 2 1 -0.0081 iter: 56 05:44:09 -6.21 -4.04 -515.498133 2 1 -0.0060 Converged after 56 iterations. Dipole moment: (-59.953174, -44.038622, -0.134392) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.007882) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000012) 1 O ( 0.000000, 0.000000, 0.000093) 2 O ( 0.000000, 0.000000, 0.000009) 3 O ( 0.000000, 0.000000, 0.000009) 4 O ( 0.000000, 0.000000, -0.000035) 5 O ( 0.000000, 0.000000, -0.000005) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, 0.000066) 9 O ( 0.000000, 0.000000, -0.000204) 10 O ( 0.000000, 0.000000, 0.000010) 11 O ( 0.000000, 0.000000, 0.000012) 12 O ( 0.000000, 0.000000, 0.000060) 13 O ( 0.000000, 0.000000, -0.000180) 14 O ( 0.000000, 0.000000, -0.000014) 15 O ( 0.000000, 0.000000, 0.000079) 16 O ( 0.000000, 0.000000, 0.000004) 17 O ( 0.000000, 0.000000, 0.000003) 18 O ( 0.000000, 0.000000, 0.000041) 19 O ( 0.000000, 0.000000, 0.000009) 20 O ( 0.000000, 0.000000, 0.000008) 21 O ( 0.000000, 0.000000, 0.000008) 22 O ( 0.000000, 0.000000, -0.000316) 23 O ( 0.000000, 0.000000, -0.000056) 24 O ( 0.000000, 0.000000, -0.000081) 25 O ( 0.000000, 0.000000, -0.000078) 26 O ( 0.000000, 0.000000, -0.000606) 27 O ( 0.000000, 0.000000, -0.000135) 28 O ( 0.000000, 0.000000, -0.000132) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, 0.000093) 31 O ( 0.000000, 0.000000, 0.000009) 32 O ( 0.000000, 0.000000, 0.000009) 33 O ( 0.000000, 0.000000, 0.000016) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000012) 36 O ( 0.000000, 0.000000, 0.000012) 37 O ( 0.000000, 0.000000, -0.000234) 38 O ( 0.000000, 0.000000, -0.000129) 39 O ( 0.000000, 0.000000, 0.000009) 40 O ( 0.000000, 0.000000, 0.000010) 41 O ( 0.000000, 0.000000, -0.000182) 42 O ( 0.000000, 0.000000, -0.000346) 43 O ( 0.000000, 0.000000, -0.000351) 44 O ( 0.000000, 0.000000, 0.000406) 45 O ( 0.000000, 0.000000, 0.000340) 46 O ( 0.000000, 0.000000, 0.000298) 47 Ru ( 0.000000, 0.000000, 0.000052) 48 Ru ( 0.000000, 0.000000, 0.001718) 49 Ru ( 0.000000, 0.000000, 0.000266) 50 Ru ( 0.000000, 0.000000, -0.000201) 51 Ru ( 0.000000, 0.000000, 0.000964) 52 Ru ( 0.000000, 0.000000, -0.000216) 53 Ru ( 0.000000, 0.000000, -0.004728) 54 Ru ( 0.000000, 0.000000, -0.001296) 55 Ru ( 0.000000, 0.000000, -0.000035) 56 Ru ( 0.000000, 0.000000, 0.001065) 57 Ru ( 0.000000, 0.000000, 0.000146) 58 Ru ( 0.000000, 0.000000, 0.000105) 59 Ru ( 0.000000, 0.000000, -0.001179) 60 Ru ( 0.000000, 0.000000, -0.000380) 61 Ru ( 0.000000, 0.000000, 0.000334) 62 Ru ( 0.000000, 0.000000, -0.000055) 63 Ru ( 0.000000, 0.000000, 0.001276) 64 Ru ( 0.000000, 0.000000, 0.000185) 65 Ru ( 0.000000, 0.000000, 0.000084) 66 Ru ( 0.000000, 0.000000, -0.000894) 67 Ru ( 0.000000, 0.000000, -0.000850) 68 Ru ( 0.000000, 0.000000, 0.000526) 69 O ( 0.000000, 0.000000, 0.000253) 70 Ni ( 0.000000, 0.000000, -0.002393) 71 Ni ( 0.000000, 0.000000, -0.000647) 72 O ( 0.000000, 0.000000, -0.000183) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +374.693638 Potential: -533.217753 External: +0.000000 XC: -380.151310 Entropy (-ST): -0.490880 Local: +23.422732 -------------------------- Free energy: -515.743573 Extrapolated: -515.498133 Dipole-layer corrected work functions: 5.694805, 6.102540 eV Spin contamination: 0.010680 electrons Fermi level: -5.89867 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.97311 0.27197 -5.97196 0.27081 0 338 -5.90817 0.18246 -5.90860 0.18316 0 339 -5.86694 0.11548 -5.86718 0.11585 0 340 -5.83812 0.07651 -5.83766 0.07597 1 337 -5.94291 0.23593 -5.94421 0.23771 1 338 -5.90084 0.17027 -5.90100 0.17055 1 339 -5.88500 0.14402 -5.88431 0.14289 1 340 -5.85644 0.10018 -5.85742 0.10156 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, 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 -0.00018 -0.00559 -0.28834 1 O 0.00057 0.01519 0.57901 2 O -0.45496 0.00587 -0.69426 3 O 0.45429 0.00540 -0.69428 4 O 0.00506 -0.00343 0.05240 5 O 0.00250 -0.00531 0.17518 6 O 0.03049 0.00086 -0.03840 7 O -0.03075 0.00143 -0.03818 8 O 0.00199 0.14917 0.24136 9 O -0.00531 0.13140 0.31734 10 O -0.05997 -0.00185 0.04163 11 O 0.05989 0.00525 0.04707 12 O 0.00781 -0.07171 0.21377 13 O 0.14246 -0.16546 0.81806 14 O 0.00022 -0.00517 -0.33255 15 O 0.00029 0.00180 0.49640 16 O -0.44531 -0.00470 -0.69762 17 O 0.44523 -0.00476 -0.69800 18 O 0.00153 -0.18426 -0.01302 19 O 0.00374 -0.14973 0.48736 20 O -0.01641 0.00287 -0.02781 21 O 0.01644 0.00236 -0.02750 22 O -0.00032 0.31358 -0.11845 23 O -0.00679 0.01733 -0.02675 24 O 0.11352 -0.00417 -0.02745 25 O -0.11185 -0.00597 -0.02304 26 O 0.02804 0.40729 0.01025 27 O -0.15006 0.25772 -0.03633 28 O 0.16447 0.27454 -0.04549 29 O 0.00037 -0.00275 -0.33262 30 O 0.00018 -0.01412 0.51611 31 O -0.45410 -0.00102 -0.68603 32 O 0.45438 -0.00116 -0.68626 33 O 0.00122 0.20205 -0.06341 34 O 0.00196 0.04496 0.65318 35 O -0.01191 -0.00891 -0.03338 36 O 0.01189 -0.00837 -0.03423 37 O 0.00326 -0.19660 -0.06299 38 O 0.00429 -0.03075 0.00628 39 O 0.00321 0.03404 0.02141 40 O -0.00255 0.03088 -0.00476 41 O -0.00013 -0.42587 0.09285 42 O 0.46373 -0.09216 0.73676 43 O -0.48083 -0.09576 0.76828 44 O 0.00021 0.00772 1.42643 45 O -0.00034 -0.00172 1.42052 46 O 0.00061 -0.00656 1.38313 47 Ru 0.00011 -0.00287 1.67156 48 Ru 0.00077 -0.00300 -2.39310 49 Ru -0.00217 -0.00047 0.17790 50 Ru -0.00146 -0.01662 -0.40828 51 Ru -0.00200 -0.06946 -0.10744 52 Ru 0.00042 0.31145 0.55066 53 Ru 0.03463 0.37495 -4.12457 54 Ru -0.01701 0.01898 -0.39277 55 Ru 0.00006 -0.00285 1.66697 56 Ru -0.00006 0.05459 -2.34898 57 Ru -0.00112 -0.03828 0.15400 58 Ru -0.00124 0.08340 -0.37664 59 Ru -0.00171 0.26485 0.21577 60 Ru -0.00509 0.06052 0.18727 61 Ru 0.00906 -0.18424 -0.34725 62 Ru -0.00008 0.00832 1.66455 63 Ru -0.00093 -0.05116 -2.37096 64 Ru -0.00014 0.02627 0.27015 65 Ru -0.00069 -0.02974 -0.32768 66 Ru 0.00001 -0.15510 0.07584 67 Ru 0.00225 -0.51956 0.27653 68 Ru -0.01159 -0.36269 -0.16746 69 O 0.00613 0.04023 0.34469 70 Ni -0.00871 -0.00821 0.15266 71 Ni 0.00914 0.02408 -0.19452 72 O -0.14071 -0.15457 0.81647 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 O ORu O O Ru RuO 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 3.197246 -0.003760 20.160803 ( 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 -0.003320 0.001835 23.358453 ( 0.0000, 0.0000, 0.0000) 9 O 3.202633 0.000616 22.739575 ( 0.0000, 0.0000, 0.0000) 10 O 1.254669 1.537686 21.396781 ( 0.0000, 0.0000, 0.0000) 11 O 5.141580 1.537378 21.394530 ( 0.0000, 0.0000, 0.0000) 12 O 0.001094 0.016018 25.749381 ( 0.0000, 0.0000, 0.0000) 13 O 4.413128 1.584514 24.663448 ( 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 3.197537 3.104918 20.163459 ( 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 -0.003473 3.019577 23.328087 ( 0.0000, 0.0000, 0.0000) 23 O 3.200810 3.110689 22.707255 ( 0.0000, 0.0000, 0.0000) 24 O 1.241983 4.652198 21.423074 ( 0.0000, 0.0000, 0.0000) 25 O 5.153902 4.652622 21.420875 ( 0.0000, 0.0000, 0.0000) 26 O 0.004517 3.013927 25.857680 ( 0.0000, 0.0000, 0.0000) 27 O 4.415339 4.678166 24.715362 ( 0.0000, 0.0000, 0.0000) 28 O 1.973782 4.678092 24.707442 ( 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 3.197181 6.219128 20.166605 ( 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 -0.003511 6.250704 23.379084 ( 0.0000, 0.0000, 0.0000) 38 O 3.198566 6.215447 22.559482 ( 0.0000, 0.0000, 0.0000) 39 O 1.235588 7.778077 21.410773 ( 0.0000, 0.0000, 0.0000) 40 O 5.159928 7.778206 21.411576 ( 0.0000, 0.0000, 0.0000) 41 O 0.012368 6.359152 25.936611 ( 0.0000, 0.0000, 0.0000) 42 O 4.413604 7.762125 24.706629 ( 0.0000, 0.0000, 0.0000) 43 O 1.980093 7.767468 24.677734 ( 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 0.000213 -0.001273 21.418915 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198475 1.554694 21.471997 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196256 -0.015299 24.845752 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000912 1.604070 24.681075 ( 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 3.094754 21.425966 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198243 4.631419 21.442616 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193813 3.192627 24.958637 ( 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 6.214313 21.452303 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197956 7.796540 21.443167 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000398 7.705505 24.747403 ( 0.0000, 0.0000, 0.0000) 69 O 3.179400 3.033763 26.635990 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196703 6.209826 24.502519 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001768 4.628886 24.694332 ( 0.0000, 0.0000, 1.1000) 72 O 1.980254 1.580909 24.642779 ( 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 05:46:34 -1.91 +inf -533.458572 3 1 -0.0082 iter: 2 05:47:33 -0.98 -1.48 -726.037664 37 1 -0.0053 iter: 3 05:48:32 -1.40 -1.04 -523.404671 37 1 -0.0035 iter: 4 05:49:30 -1.76 -1.70 -516.343057 4 1 -0.0045 iter: 5 05:50:29 -2.02 -2.27 -516.239764 3 1 -0.0059 iter: 6 05:51:28 -2.93 -2.21 -515.766041 3 1 -0.0055 iter: 7 05:52:27 -3.31 -2.74 -515.731105 2 1 -0.0065 iter: 8 05:53:26 -3.55 -2.97 -515.718651 3 1 -0.0071 iter: 9 05:54:24 -3.89 -3.10 -515.733258 2 1 -0.0042 iter: 10 05:55:23 -4.15 -2.98 -515.716323 3 1 -0.0033 iter: 11 05:56:22 -4.28 -3.06 -515.711720 3 1 -0.0029 iter: 12 05:57:17 -4.47 -3.28 -515.712858 2 1 -0.0035 iter: 13 05:58:11 -4.84 -3.29 -515.710230 2 1 -0.0025 iter: 14 05:59:10 -5.02 -3.41 -515.712714 2 1 -0.0037 iter: 15 06:00:09 -5.33 -3.38 -515.710862 2 1 -0.0026 iter: 16 06:01:08 -5.27 -3.50 -515.709863 3 1 -0.0043 iter: 17 06:02:07 -5.14 -3.60 -515.708745 3 1 -0.0033 iter: 18 06:03:05 -5.55 -3.69 -515.713520 2 1 -0.0053 iter: 19 06:04:04 -5.49 -3.35 -515.708184 3 1 -0.0041 iter: 20 06:05:02 -5.71 -3.81 -515.708228 2 1 -0.0067 iter: 21 06:06:01 -5.90 -3.88 -515.707975 2 1 -0.0050 iter: 22 06:07:00 -6.20 -3.92 -515.708712 2 1 -0.0076 iter: 23 06:07:59 -6.62 -3.85 -515.707963 2 1 -0.0051 iter: 24 06:08:58 -6.69 -3.97 -515.708068 2 1 -0.0081 iter: 25 06:09:57 -6.66 -4.02 -515.707977 2 1 -0.0042 Converged after 25 iterations. Dipole moment: (-59.963725, -44.409409, -0.148352) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.004226) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000031) 1 O ( 0.000000, 0.000000, 0.000022) 2 O ( 0.000000, 0.000000, -0.000018) 3 O ( 0.000000, 0.000000, -0.000018) 4 O ( 0.000000, 0.000000, -0.000009) 5 O ( 0.000000, 0.000000, 0.000027) 6 O ( 0.000000, 0.000000, -0.000004) 7 O ( 0.000000, 0.000000, -0.000004) 8 O ( 0.000000, 0.000000, -0.000068) 9 O ( 0.000000, 0.000000, -0.000207) 10 O ( 0.000000, 0.000000, -0.000006) 11 O ( 0.000000, 0.000000, -0.000006) 12 O ( 0.000000, 0.000000, 0.000044) 13 O ( 0.000000, 0.000000, -0.000156) 14 O ( 0.000000, 0.000000, -0.000024) 15 O ( 0.000000, 0.000000, -0.000005) 16 O ( 0.000000, 0.000000, -0.000011) 17 O ( 0.000000, 0.000000, -0.000011) 18 O ( 0.000000, 0.000000, 0.000041) 19 O ( 0.000000, 0.000000, 0.000016) 20 O ( 0.000000, 0.000000, -0.000003) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, -0.000174) 23 O ( 0.000000, 0.000000, -0.000025) 24 O ( 0.000000, 0.000000, -0.000027) 25 O ( 0.000000, 0.000000, -0.000026) 26 O ( 0.000000, 0.000000, 0.000267) 27 O ( 0.000000, 0.000000, 0.000026) 28 O ( 0.000000, 0.000000, 0.000024) 29 O ( 0.000000, 0.000000, -0.000020) 30 O ( 0.000000, 0.000000, -0.000006) 31 O ( 0.000000, 0.000000, -0.000015) 32 O ( 0.000000, 0.000000, -0.000015) 33 O ( 0.000000, 0.000000, 0.000019) 34 O ( 0.000000, 0.000000, 0.000008) 35 O ( 0.000000, 0.000000, -0.000002) 36 O ( 0.000000, 0.000000, -0.000002) 37 O ( 0.000000, 0.000000, -0.000089) 38 O ( 0.000000, 0.000000, 0.000005) 39 O ( 0.000000, 0.000000, -0.000013) 40 O ( 0.000000, 0.000000, -0.000013) 41 O ( 0.000000, 0.000000, 0.000442) 42 O ( 0.000000, 0.000000, -0.000303) 43 O ( 0.000000, 0.000000, -0.000314) 44 O ( 0.000000, 0.000000, 0.000079) 45 O ( 0.000000, 0.000000, 0.000076) 46 O ( 0.000000, 0.000000, 0.000116) 47 Ru ( 0.000000, 0.000000, -0.000266) 48 Ru ( 0.000000, 0.000000, 0.000143) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000015) 51 Ru ( 0.000000, 0.000000, -0.000049) 52 Ru ( 0.000000, 0.000000, 0.000089) 53 Ru ( 0.000000, 0.000000, -0.005274) 54 Ru ( 0.000000, 0.000000, 0.000815) 55 Ru ( 0.000000, 0.000000, -0.000242) 56 Ru ( 0.000000, 0.000000, 0.000585) 57 Ru ( 0.000000, 0.000000, -0.000099) 58 Ru ( 0.000000, 0.000000, 0.000140) 59 Ru ( 0.000000, 0.000000, -0.000440) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, 0.000213) 62 Ru ( 0.000000, 0.000000, -0.000206) 63 Ru ( 0.000000, 0.000000, 0.000320) 64 Ru ( 0.000000, 0.000000, -0.000007) 65 Ru ( 0.000000, 0.000000, 0.000071) 66 Ru ( 0.000000, 0.000000, -0.000486) 67 Ru ( 0.000000, 0.000000, -0.000211) 68 Ru ( 0.000000, 0.000000, 0.001483) 69 O ( 0.000000, 0.000000, 0.000041) 70 Ni ( 0.000000, 0.000000, 0.000811) 71 Ni ( 0.000000, 0.000000, -0.000801) 72 O ( 0.000000, 0.000000, -0.000152) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +373.250696 Potential: -531.953064 External: +0.000000 XC: -380.215825 Entropy (-ST): -0.492145 Local: +23.456289 -------------------------- Free energy: -515.954050 Extrapolated: -515.707977 Dipole-layer corrected work functions: 5.692120, 6.142207 eV Spin contamination: 0.007226 electrons Fermi level: -5.91716 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.98758 0.26783 -5.98739 0.26764 0 338 -5.92805 0.18474 -5.92828 0.18511 0 339 -5.88735 0.11840 -5.88757 0.11874 0 340 -5.85516 0.07480 -5.85499 0.07461 1 337 -5.95875 0.23224 -5.95910 0.23273 1 338 -5.91859 0.16905 -5.91882 0.16943 1 339 -5.90080 0.13963 -5.90066 0.13941 1 340 -5.87823 0.10487 -5.87902 0.10601 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, 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 -0.00010 -0.00547 -0.29815 1 O 0.00050 0.01463 0.57487 2 O -0.46364 0.00696 -0.67553 3 O 0.46301 0.00653 -0.67548 4 O 0.00442 -0.01748 0.11238 5 O 0.00263 -0.00879 0.16793 6 O 0.03593 -0.00121 -0.05098 7 O -0.03621 -0.00070 -0.05066 8 O -0.00517 0.11439 0.19302 9 O -0.00805 0.10497 0.26673 10 O -0.05684 0.00747 0.07648 11 O 0.05637 0.01304 0.08098 12 O 0.00557 -0.07757 0.12131 13 O 0.14605 -0.11928 0.68916 14 O 0.00023 -0.00763 -0.34116 15 O 0.00030 0.00117 0.49943 16 O -0.45261 -0.00424 -0.67861 17 O 0.45254 -0.00431 -0.67906 18 O 0.00131 -0.12926 0.02804 19 O 0.00362 -0.13993 0.50488 20 O -0.01558 0.00159 -0.02753 21 O 0.01569 0.00111 -0.02728 22 O -0.00582 0.25954 -0.08940 23 O -0.00604 0.01765 0.08224 24 O 0.10845 0.00454 -0.02174 25 O -0.10778 0.00339 -0.01624 26 O 0.02793 0.33939 -0.08041 27 O -0.10020 0.17369 -0.04622 28 O 0.12210 0.18508 -0.04390 29 O 0.00046 0.00004 -0.34031 30 O 0.00017 -0.01323 0.51930 31 O -0.46174 -0.00262 -0.66739 32 O 0.46202 -0.00278 -0.66761 33 O 0.00096 0.13364 -0.01162 34 O 0.00210 0.03733 0.66384 35 O -0.00744 -0.00558 -0.04332 36 O 0.00747 -0.00501 -0.04398 37 O 0.00497 -0.17188 -0.08527 38 O 0.00446 -0.04463 0.06875 39 O 0.00597 0.01394 0.05160 40 O -0.00512 0.01101 0.02887 41 O -0.00427 -0.39326 0.04627 42 O 0.35495 -0.06243 0.62850 43 O -0.32967 -0.05683 0.64104 44 O 0.00012 0.00678 1.41761 45 O -0.00033 -0.00178 1.40883 46 O 0.00058 -0.00664 1.36978 47 Ru 0.00013 -0.00260 1.73572 48 Ru 0.00076 -0.00071 -2.39791 49 Ru -0.00199 0.00206 0.19612 50 Ru -0.00145 -0.01526 -0.41938 51 Ru -0.00167 -0.04421 -0.10164 52 Ru 0.00094 0.19665 0.35133 53 Ru 0.02950 0.19526 -3.86837 54 Ru -0.01088 0.01473 -0.21679 55 Ru 0.00007 -0.00544 1.72731 56 Ru -0.00002 0.05429 -2.35607 57 Ru -0.00112 -0.04296 0.14449 58 Ru -0.00130 0.08216 -0.38687 59 Ru -0.00071 0.19401 0.12494 60 Ru -0.00376 0.03100 0.07561 61 Ru 0.00420 -0.07470 -0.06031 62 Ru -0.00012 0.01060 1.72434 63 Ru -0.00082 -0.05271 -2.37474 64 Ru -0.00028 0.03301 0.24368 65 Ru -0.00090 -0.02934 -0.34414 66 Ru 0.00045 -0.09447 0.02904 67 Ru 0.00309 -0.32622 0.13624 68 Ru -0.00539 -0.31838 -0.02869 69 O 0.01073 0.07808 0.06147 70 Ni -0.00614 0.01505 0.11878 71 Ni 0.00878 0.01920 -0.15615 72 O -0.14603 -0.08467 0.69219 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 O ORu O O Ru RuO 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 3.197291 -0.003966 20.162077 ( 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 -0.003386 0.002971 23.360387 ( 0.0000, 0.0000, 0.0000) 9 O 3.202544 0.001668 22.742275 ( 0.0000, 0.0000, 0.0000) 10 O 1.254081 1.537779 21.397638 ( 0.0000, 0.0000, 0.0000) 11 O 5.142162 1.537527 21.395433 ( 0.0000, 0.0000, 0.0000) 12 O 0.001149 0.015198 25.750492 ( 0.0000, 0.0000, 0.0000) 13 O 4.414659 1.583347 24.670427 ( 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 3.197551 3.103661 20.163821 ( 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 -0.003543 3.022196 23.327203 ( 0.0000, 0.0000, 0.0000) 23 O 3.200749 3.110874 22.708298 ( 0.0000, 0.0000, 0.0000) 24 O 1.243107 4.652260 21.422857 ( 0.0000, 0.0000, 0.0000) 25 O 5.152783 4.652673 21.420717 ( 0.0000, 0.0000, 0.0000) 26 O 0.004809 3.017357 25.856687 ( 0.0000, 0.0000, 0.0000) 27 O 4.414377 4.679838 24.714863 ( 0.0000, 0.0000, 0.0000) 28 O 1.974986 4.679873 24.706986 ( 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 3.197190 6.220408 20.166571 ( 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 -0.003456 6.248951 23.378156 ( 0.0000, 0.0000, 0.0000) 38 O 3.198613 6.214958 22.560305 ( 0.0000, 0.0000, 0.0000) 39 O 1.235654 7.778189 21.411363 ( 0.0000, 0.0000, 0.0000) 40 O 5.159870 7.778288 21.411934 ( 0.0000, 0.0000, 0.0000) 41 O 0.012316 6.355100 25.937016 ( 0.0000, 0.0000, 0.0000) 42 O 4.417127 7.761523 24.713009 ( 0.0000, 0.0000, 0.0000) 43 O 1.976905 7.766940 24.684213 ( 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 0.000196 -0.001692 21.417864 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198486 1.556554 21.475330 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196555 -0.013562 24.805791 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001015 1.604217 24.679108 ( 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 0.000125 3.096660 21.427118 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198206 4.631693 21.443218 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193848 3.192031 24.958491 ( 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 6.213429 21.452527 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197989 7.793459 21.444353 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000444 7.702256 24.747337 ( 0.0000, 0.0000, 0.0000) 69 O 3.179520 3.034642 26.636154 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196643 6.210022 24.503703 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001677 4.629078 24.692766 ( 0.0000, 0.0000, 1.1000) 72 O 1.978720 1.580143 24.649797 ( 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 06:12:21 -2.16 +inf -517.501173 3 1 -0.0076 iter: 2 06:13:20 -2.05 -2.03 -541.303496 4 1 -0.0065 iter: 3 06:14:19 -2.31 -1.41 -515.937020 3 1 -0.0039 iter: 4 06:15:18 -3.17 -2.88 -515.912939 3 1 -0.0030 iter: 5 06:16:17 -3.67 -3.07 -515.910746 3 1 -0.0017 iter: 6 06:17:16 -4.41 -3.09 -515.917391 3 1 -0.0011 iter: 7 06:18:15 -4.47 -2.81 -515.897706 3 1 +0.0007 iter: 8 06:19:13 -4.86 -3.35 -515.894231 3 1 -0.0022 iter: 9 06:20:12 -4.94 -3.42 -515.893794 2 1 -0.0067 iter: 10 06:21:10 -5.19 -3.48 -515.892781 3 1 -0.0090 iter: 11 06:22:10 -5.45 -3.22 -515.893219 2 1 -0.0054 iter: 12 06:23:08 -5.59 -3.55 -515.892629 2 1 -0.0046 iter: 13 06:24:07 -5.45 -3.64 -515.892474 2 1 -0.0091 iter: 14 06:25:06 -5.49 -3.70 -515.891222 3 1 -0.0117 iter: 15 06:26:05 -5.74 -3.42 -515.892982 2 1 -0.0058 iter: 16 06:27:04 -5.69 -3.67 -515.891993 3 1 -0.0031 iter: 17 06:28:02 -5.41 -3.85 -515.891930 2 1 -0.0063 iter: 18 06:29:01 -5.57 -3.89 -515.890918 2 1 -0.0027 iter: 19 06:30:00 -6.20 -3.78 -515.891928 2 1 -0.0085 iter: 20 06:30:58 -6.22 -3.91 -515.891494 2 1 -0.0064 iter: 21 06:31:57 -6.16 -4.00 -515.891498 2 1 -0.0129 Converged after 21 iterations. Dipole moment: (-59.968574, -44.609426, -0.155995) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.009655) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000040) 1 O ( 0.000000, 0.000000, -0.000033) 2 O ( 0.000000, 0.000000, -0.000026) 3 O ( 0.000000, 0.000000, -0.000026) 4 O ( 0.000000, 0.000000, -0.000007) 5 O ( 0.000000, 0.000000, 0.000038) 6 O ( 0.000000, 0.000000, -0.000008) 7 O ( 0.000000, 0.000000, -0.000008) 8 O ( 0.000000, 0.000000, -0.000115) 9 O ( 0.000000, 0.000000, -0.000226) 10 O ( 0.000000, 0.000000, -0.000016) 11 O ( 0.000000, 0.000000, -0.000016) 12 O ( 0.000000, 0.000000, 0.000062) 13 O ( 0.000000, 0.000000, -0.000149) 14 O ( 0.000000, 0.000000, -0.000036) 15 O ( 0.000000, 0.000000, -0.000061) 16 O ( 0.000000, 0.000000, -0.000022) 17 O ( 0.000000, 0.000000, -0.000022) 18 O ( 0.000000, 0.000000, 0.000040) 19 O ( 0.000000, 0.000000, 0.000017) 20 O ( 0.000000, 0.000000, -0.000006) 21 O ( 0.000000, 0.000000, -0.000006) 22 O ( 0.000000, 0.000000, -0.000291) 23 O ( 0.000000, 0.000000, -0.000040) 24 O ( 0.000000, 0.000000, -0.000034) 25 O ( 0.000000, 0.000000, -0.000033) 26 O ( 0.000000, 0.000000, 0.000462) 27 O ( 0.000000, 0.000000, -0.000013) 28 O ( 0.000000, 0.000000, -0.000016) 29 O ( 0.000000, 0.000000, -0.000037) 30 O ( 0.000000, 0.000000, -0.000067) 31 O ( 0.000000, 0.000000, -0.000025) 32 O ( 0.000000, 0.000000, -0.000025) 33 O ( 0.000000, 0.000000, 0.000020) 34 O ( 0.000000, 0.000000, 0.000010) 35 O ( 0.000000, 0.000000, -0.000005) 36 O ( 0.000000, 0.000000, -0.000005) 37 O ( 0.000000, 0.000000, -0.000165) 38 O ( 0.000000, 0.000000, -0.000045) 39 O ( 0.000000, 0.000000, -0.000022) 40 O ( 0.000000, 0.000000, -0.000021) 41 O ( 0.000000, 0.000000, 0.000659) 42 O ( 0.000000, 0.000000, -0.000362) 43 O ( 0.000000, 0.000000, -0.000370) 44 O ( 0.000000, 0.000000, -0.000096) 45 O ( 0.000000, 0.000000, -0.000096) 46 O ( 0.000000, 0.000000, -0.000013) 47 Ru ( 0.000000, 0.000000, -0.000333) 48 Ru ( 0.000000, 0.000000, -0.000733) 49 Ru ( 0.000000, 0.000000, 0.000020) 50 Ru ( 0.000000, 0.000000, 0.000031) 51 Ru ( 0.000000, 0.000000, -0.000345) 52 Ru ( 0.000000, 0.000000, 0.000161) 53 Ru ( 0.000000, 0.000000, -0.005552) 54 Ru ( 0.000000, 0.000000, 0.001311) 55 Ru ( 0.000000, 0.000000, -0.000343) 56 Ru ( 0.000000, 0.000000, 0.000080) 57 Ru ( 0.000000, 0.000000, -0.000113) 58 Ru ( 0.000000, 0.000000, 0.000132) 59 Ru ( 0.000000, 0.000000, -0.000523) 60 Ru ( 0.000000, 0.000000, -0.000069) 61 Ru ( 0.000000, 0.000000, 0.000151) 62 Ru ( 0.000000, 0.000000, -0.000370) 63 Ru ( 0.000000, 0.000000, -0.000300) 64 Ru ( 0.000000, 0.000000, -0.000016) 65 Ru ( 0.000000, 0.000000, 0.000086) 66 Ru ( 0.000000, 0.000000, -0.000622) 67 Ru ( 0.000000, 0.000000, -0.000133) 68 Ru ( 0.000000, 0.000000, 0.002159) 69 O ( 0.000000, 0.000000, 0.000053) 70 Ni ( 0.000000, 0.000000, -0.000289) 71 Ni ( 0.000000, 0.000000, -0.001906) 72 O ( 0.000000, 0.000000, -0.000148) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +374.607382 Potential: -533.207561 External: +0.000000 XC: -380.512267 Entropy (-ST): -0.490584 Local: +23.466240 -------------------------- Free energy: -516.136790 Extrapolated: -515.891498 Dipole-layer corrected work functions: 5.691413, 6.164690 eV Spin contamination: 0.006747 electrons Fermi level: -5.92805 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -5.99768 0.26700 -5.99819 0.26754 0 338 -5.93873 0.18440 -5.93902 0.18487 0 339 -5.89830 0.11849 -5.89888 0.11938 0 340 -5.86468 0.07323 -5.86501 0.07361 1 337 -5.96513 0.22578 -5.96589 0.22688 1 338 -5.93119 0.17190 -5.93162 0.17261 1 339 -5.91076 0.13812 -5.91115 0.13876 1 340 -5.89036 0.10666 -5.89133 0.10807 Gap: 0.020 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 -0.00003 -0.00573 -0.30428 1 O 0.00046 0.01329 0.58052 2 O -0.46373 0.00753 -0.67590 3 O 0.46312 0.00714 -0.67579 4 O 0.00364 -0.01926 0.11428 5 O 0.00271 -0.01063 0.16667 6 O 0.03751 -0.00344 -0.05542 7 O -0.03780 -0.00299 -0.05502 8 O -0.00929 0.08771 0.14988 9 O -0.01060 0.09327 0.22663 10 O -0.04661 0.00601 0.08775 11 O 0.04583 0.01029 0.09113 12 O 0.00567 -0.07321 0.08434 13 O 0.10813 -0.09600 0.54152 14 O 0.00025 -0.00878 -0.34453 15 O 0.00031 0.00197 0.51179 16 O -0.45155 -0.00387 -0.67830 17 O 0.45149 -0.00394 -0.67880 18 O 0.00099 -0.09941 0.04133 19 O 0.00356 -0.13487 0.51445 20 O -0.01793 0.00050 -0.02576 21 O 0.01809 0.00002 -0.02552 22 O -0.01066 0.24747 -0.05243 23 O -0.00517 0.00813 0.12244 24 O 0.08936 0.00777 -0.02603 25 O -0.08902 0.00720 -0.02023 26 O 0.02358 0.31445 -0.11825 27 O -0.07825 0.14367 -0.05385 28 O 0.10259 0.15322 -0.04506 29 O 0.00048 0.00139 -0.34309 30 O 0.00014 -0.01312 0.53151 31 O -0.46063 -0.00361 -0.66763 32 O 0.46090 -0.00379 -0.66781 33 O 0.00064 0.10080 0.01714 34 O 0.00220 0.03291 0.67107 35 O -0.00591 -0.00269 -0.04785 36 O 0.00595 -0.00209 -0.04835 37 O 0.00695 -0.16382 -0.07832 38 O 0.00487 -0.03934 0.08803 39 O 0.00701 0.01019 0.06185 40 O -0.00615 0.00745 0.04202 41 O -0.01223 -0.38245 0.00779 42 O 0.23887 -0.06113 0.48163 43 O -0.24785 -0.06148 0.53355 44 O 0.00005 0.00560 1.42076 45 O -0.00031 -0.00079 1.41142 46 O 0.00055 -0.00705 1.37252 47 Ru 0.00013 -0.00212 1.72491 48 Ru 0.00075 0.00016 -2.38950 49 Ru -0.00182 0.00541 0.22359 50 Ru -0.00150 -0.01313 -0.41638 51 Ru -0.00132 -0.02761 -0.08173 52 Ru 0.00130 0.16079 0.22610 53 Ru 0.02680 0.11491 -3.58204 54 Ru -0.00694 -0.00310 -0.11447 55 Ru 0.00008 -0.00705 1.71391 56 Ru 0.00002 0.05237 -2.35116 57 Ru -0.00111 -0.04832 0.14851 58 Ru -0.00130 0.08072 -0.38342 59 Ru -0.00025 0.15990 0.08738 60 Ru -0.00296 0.00878 0.05189 61 Ru 0.00458 0.01123 -0.07134 62 Ru -0.00014 0.01159 1.70949 63 Ru -0.00073 -0.05118 -2.36681 64 Ru -0.00037 0.03786 0.23540 65 Ru -0.00106 -0.02983 -0.34649 66 Ru 0.00090 -0.06806 0.01332 67 Ru 0.00346 -0.24744 0.05262 68 Ru 0.00320 -0.28095 0.04493 69 O 0.01340 0.08899 0.08719 70 Ni -0.00255 0.02023 0.09629 71 Ni 0.00888 0.01649 -0.15304 72 O -0.11268 -0.05388 0.58168 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 O ORu O O Ru RuO 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 3.197330 -0.004203 20.163441 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.003510 0.003871 23.361941 ( 0.0000, 0.0000, 0.0000) 9 O 3.202414 0.002681 22.744714 ( 0.0000, 0.0000, 0.0000) 10 O 1.253579 1.537852 21.398704 ( 0.0000, 0.0000, 0.0000) 11 O 5.142654 1.537643 21.396533 ( 0.0000, 0.0000, 0.0000) 12 O 0.001212 0.014367 25.751275 ( 0.0000, 0.0000, 0.0000) 13 O 4.415792 1.582352 24.676101 ( 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 3.102653 20.164366 ( 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 -0.003683 3.024950 23.326731 ( 0.0000, 0.0000, 0.0000) 23 O 3.200692 3.110940 22.709904 ( 0.0000, 0.0000, 0.0000) 24 O 1.244071 4.652366 21.422551 ( 0.0000, 0.0000, 0.0000) 25 O 5.151820 4.652774 21.420480 ( 0.0000, 0.0000, 0.0000) 26 O 0.005066 3.020830 25.855151 ( 0.0000, 0.0000, 0.0000) 27 O 4.413585 4.681328 24.714216 ( 0.0000, 0.0000, 0.0000) 28 O 1.976070 4.681463 24.706468 ( 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 6.221413 20.166892 ( 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 -0.003370 6.247119 23.377260 ( 0.0000, 0.0000, 0.0000) 38 O 3.198670 6.214511 22.561420 ( 0.0000, 0.0000, 0.0000) 39 O 1.235740 7.778278 21.412125 ( 0.0000, 0.0000, 0.0000) 40 O 5.159795 7.778347 21.412480 ( 0.0000, 0.0000, 0.0000) 41 O 0.012150 6.350779 25.936957 ( 0.0000, 0.0000, 0.0000) 42 O 4.419442 7.760851 24.718017 ( 0.0000, 0.0000, 0.0000) 43 O 1.974425 7.766256 24.689911 ( 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 -0.001940 21.416989 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198502 1.558198 21.477398 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196850 -0.012624 24.765803 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001078 1.604127 24.678234 ( 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 0.000125 3.098335 21.427936 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198176 4.631706 21.443652 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193898 3.192495 24.957881 ( 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 -0.000082 6.212775 21.452596 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198031 7.791010 21.444601 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000378 7.699182 24.748176 ( 0.0000, 0.0000, 0.0000) 69 O 3.179685 3.035723 26.636990 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196626 6.210288 24.504713 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001575 4.629255 24.691055 ( 0.0000, 0.0000, 1.1000) 72 O 1.977521 1.579671 24.656040 ( 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 06:34:23 -2.19 +inf -516.308123 3 1 -0.0180 iter: 2 06:35:22 -2.71 -2.45 -520.131577 3 1 -0.0128 iter: 3 06:36:21 -3.04 -1.74 -516.068186 2 1 -0.0188 iter: 4 06:37:20 -3.84 -3.15 -516.065880 2 1 -0.0214 iter: 5 06:38:18 -4.33 -3.19 -516.056615 3 1 -0.0179 iter: 6 06:39:17 -4.47 -3.40 -516.060254 3 1 -0.0201 iter: 7 06:40:16 -4.98 -3.27 -516.053909 3 1 -0.0203 iter: 8 06:41:14 -5.18 -3.49 -516.054201 2 1 -0.0242 iter: 9 06:42:13 -5.35 -3.56 -516.052564 3 1 -0.0140 iter: 10 06:43:12 -5.77 -3.53 -516.053067 2 1 -0.0190 iter: 11 06:44:10 -5.77 -3.66 -516.052240 2 1 -0.0039 iter: 12 06:45:09 -5.46 -3.57 -516.052580 2 1 -0.0012 iter: 13 06:46:08 -5.49 -3.80 -516.052132 2 1 -0.0001 iter: 14 06:47:06 -5.57 -3.79 -516.053793 2 1 -0.0013 iter: 15 06:48:05 -5.70 -3.69 -516.052401 2 1 -0.0030 iter: 16 06:49:03 -5.84 -3.97 -516.052922 2 1 -0.0022 iter: 17 06:50:02 -5.71 -3.87 -516.052505 2 1 -0.0049 iter: 18 06:51:01 -6.10 -4.00 -516.052956 2 1 -0.0058 Converged after 18 iterations. Dipole moment: (-59.968534, -44.740151, -0.165274) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.004806) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000009) 1 O ( 0.000000, 0.000000, -0.000010) 2 O ( 0.000000, 0.000000, -0.000035) 3 O ( 0.000000, 0.000000, -0.000035) 4 O ( 0.000000, 0.000000, -0.000011) 5 O ( 0.000000, 0.000000, -0.000010) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, -0.000002) 8 O ( 0.000000, 0.000000, 0.000065) 9 O ( 0.000000, 0.000000, 0.000021) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, 0.000034) 13 O ( 0.000000, 0.000000, -0.000040) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000024) 16 O ( 0.000000, 0.000000, -0.000032) 17 O ( 0.000000, 0.000000, -0.000032) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000073) 23 O ( 0.000000, 0.000000, 0.000024) 24 O ( 0.000000, 0.000000, -0.000012) 25 O ( 0.000000, 0.000000, -0.000011) 26 O ( 0.000000, 0.000000, -0.000284) 27 O ( 0.000000, 0.000000, -0.000011) 28 O ( 0.000000, 0.000000, -0.000010) 29 O ( 0.000000, 0.000000, 0.000005) 30 O ( 0.000000, 0.000000, -0.000028) 31 O ( 0.000000, 0.000000, -0.000036) 32 O ( 0.000000, 0.000000, -0.000036) 33 O ( 0.000000, 0.000000, 0.000005) 34 O ( 0.000000, 0.000000, 0.000008) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000016) 38 O ( 0.000000, 0.000000, -0.000010) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000192) 42 O ( 0.000000, 0.000000, -0.000036) 43 O ( 0.000000, 0.000000, -0.000035) 44 O ( 0.000000, 0.000000, -0.000156) 45 O ( 0.000000, 0.000000, -0.000093) 46 O ( 0.000000, 0.000000, -0.000019) 47 Ru ( 0.000000, 0.000000, -0.000395) 48 Ru ( 0.000000, 0.000000, -0.000939) 49 Ru ( 0.000000, 0.000000, 0.000009) 50 Ru ( 0.000000, 0.000000, 0.000039) 51 Ru ( 0.000000, 0.000000, 0.000380) 52 Ru ( 0.000000, 0.000000, -0.000025) 53 Ru ( 0.000000, 0.000000, -0.000497) 54 Ru ( 0.000000, 0.000000, -0.000577) 55 Ru ( 0.000000, 0.000000, -0.000367) 56 Ru ( 0.000000, 0.000000, 0.000243) 57 Ru ( 0.000000, 0.000000, -0.000015) 58 Ru ( 0.000000, 0.000000, 0.000061) 59 Ru ( 0.000000, 0.000000, -0.000234) 60 Ru ( 0.000000, 0.000000, 0.000378) 61 Ru ( 0.000000, 0.000000, 0.000036) 62 Ru ( 0.000000, 0.000000, -0.000412) 63 Ru ( 0.000000, 0.000000, -0.000293) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000025) 66 Ru ( 0.000000, 0.000000, -0.000241) 67 Ru ( 0.000000, 0.000000, -0.000027) 68 Ru ( 0.000000, 0.000000, -0.000495) 69 O ( 0.000000, 0.000000, -0.000003) 70 Ni ( 0.000000, 0.000000, -0.000476) 71 Ni ( 0.000000, 0.000000, 0.000600) 72 O ( 0.000000, 0.000000, -0.000043) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +375.615633 Potential: -534.124169 External: +0.000000 XC: -380.768161 Entropy (-ST): -0.488495 Local: +23.467989 -------------------------- Free energy: -516.297203 Extrapolated: -516.052956 Dipole-layer corrected work functions: 5.691360, 6.192786 eV Spin contamination: 0.002413 electrons Fermi level: -5.94207 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.01213 0.26746 -6.01251 0.26786 0 338 -5.95191 0.18301 -5.95199 0.18314 0 339 -5.91236 0.11855 -5.91245 0.11868 0 340 -5.87775 0.07215 -5.87803 0.07246 1 337 -5.97546 0.22033 -5.97558 0.22051 1 338 -5.94781 0.17622 -5.94805 0.17662 1 339 -5.92490 0.13833 -5.92520 0.13881 1 340 -5.90567 0.10854 -5.90582 0.10876 Gap: 0.022 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 0.00001 -0.00626 -0.30366 1 O 0.00042 0.01154 0.58370 2 O -0.46111 0.00788 -0.67845 3 O 0.46052 0.00754 -0.67831 4 O 0.00312 -0.01903 0.09877 5 O 0.00282 -0.01202 0.17146 6 O 0.03791 -0.00543 -0.05186 7 O -0.03817 -0.00503 -0.05140 8 O -0.01085 0.07500 0.12972 9 O -0.01543 0.08880 0.23385 10 O -0.04172 0.00815 0.09108 11 O 0.04064 0.01161 0.09263 12 O 0.00450 -0.07006 0.07235 13 O 0.07449 -0.09782 0.42590 14 O 0.00029 -0.00948 -0.34049 15 O 0.00033 0.00350 0.51984 16 O -0.44821 -0.00354 -0.68013 17 O 0.44815 -0.00359 -0.68064 18 O 0.00070 -0.08114 0.04612 19 O 0.00353 -0.13340 0.51894 20 O -0.01966 -0.00040 -0.01985 21 O 0.01985 -0.00088 -0.01965 22 O -0.01499 0.24650 -0.02489 23 O -0.00564 -0.00173 0.13956 24 O 0.07587 0.00814 -0.02752 25 O -0.07556 0.00801 -0.02207 26 O 0.01431 0.29464 -0.12544 27 O -0.05936 0.13918 -0.05036 28 O 0.08605 0.14587 -0.03757 29 O 0.00048 0.00224 -0.33902 30 O 0.00012 -0.01367 0.53871 31 O -0.45682 -0.00432 -0.67002 32 O 0.45705 -0.00450 -0.67017 33 O 0.00038 0.08082 0.03848 34 O 0.00225 0.03162 0.67627 35 O -0.00533 -0.00027 -0.04478 36 O 0.00540 0.00033 -0.04521 37 O 0.00836 -0.15641 -0.06832 38 O 0.00459 -0.04012 0.09125 39 O 0.00733 0.00628 0.06157 40 O -0.00615 0.00346 0.04347 41 O -0.02308 -0.35952 -0.01670 42 O 0.17399 -0.05091 0.39459 43 O -0.20157 -0.06183 0.47571 44 O 0.00004 0.00428 1.42480 45 O -0.00027 0.00071 1.41609 46 O 0.00047 -0.00764 1.37792 47 Ru 0.00013 -0.00167 1.71481 48 Ru 0.00071 -0.00025 -2.37531 49 Ru -0.00166 0.00856 0.24788 50 Ru -0.00161 -0.01083 -0.40655 51 Ru -0.00102 -0.01067 -0.07322 52 Ru 0.00117 0.15498 0.12197 53 Ru 0.01905 0.09582 -3.08327 54 Ru -0.00418 -0.00493 -0.00659 55 Ru 0.00009 -0.00797 1.70135 56 Ru 0.00005 0.05008 -2.34121 57 Ru -0.00109 -0.05363 0.15543 58 Ru -0.00130 0.07895 -0.37610 59 Ru -0.00006 0.12808 0.06325 60 Ru -0.00237 -0.00158 0.04182 61 Ru 0.00417 0.05685 0.03090 62 Ru -0.00013 0.01194 1.69571 63 Ru -0.00061 -0.04798 -2.35364 64 Ru -0.00044 0.04257 0.23477 65 Ru -0.00122 -0.03000 -0.34173 66 Ru 0.00115 -0.04828 0.00295 67 Ru 0.00317 -0.21203 -0.02159 68 Ru 0.00359 -0.25178 0.12508 69 O 0.01787 0.09850 0.02267 70 Ni -0.00156 0.01138 0.09324 71 Ni 0.00868 0.01073 -0.15176 72 O -0.07571 -0.06981 0.48855 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 O ORu O O Ru RuO 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 3.197369 -0.004468 20.164759 ( 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 -0.003672 0.004790 23.363544 ( 0.0000, 0.0000, 0.0000) 9 O 3.202185 0.003845 22.747808 ( 0.0000, 0.0000, 0.0000) 10 O 1.253049 1.537965 21.399983 ( 0.0000, 0.0000, 0.0000) 11 O 5.143168 1.537799 21.397826 ( 0.0000, 0.0000, 0.0000) 12 O 0.001270 0.013432 25.752128 ( 0.0000, 0.0000, 0.0000) 13 O 4.416631 1.581080 24.681234 ( 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 3.197569 3.101674 20.165043 ( 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 -0.003910 3.028264 23.326554 ( 0.0000, 0.0000, 0.0000) 23 O 3.200617 3.110869 22.711957 ( 0.0000, 0.0000, 0.0000) 24 O 1.245023 4.652486 21.422164 ( 0.0000, 0.0000, 0.0000) 25 O 5.150872 4.652895 21.420166 ( 0.0000, 0.0000, 0.0000) 26 O 0.005228 3.024719 25.853323 ( 0.0000, 0.0000, 0.0000) 27 O 4.412884 4.683125 24.713520 ( 0.0000, 0.0000, 0.0000) 28 O 1.977147 4.683340 24.705973 ( 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 3.197200 6.222374 20.167545 ( 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 -0.003247 6.245033 23.376369 ( 0.0000, 0.0000, 0.0000) 38 O 3.198733 6.213975 22.562724 ( 0.0000, 0.0000, 0.0000) 39 O 1.235843 7.778342 21.412991 ( 0.0000, 0.0000, 0.0000) 40 O 5.159708 7.778373 21.413112 ( 0.0000, 0.0000, 0.0000) 41 O 0.011790 6.345976 25.936570 ( 0.0000, 0.0000, 0.0000) 42 O 4.421352 7.760191 24.722798 ( 0.0000, 0.0000, 0.0000) 43 O 1.972016 7.765407 24.695961 ( 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 0.000170 -0.002000 21.416064 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198519 1.560189 21.478471 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197083 -0.011587 24.725817 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001118 1.604012 24.678680 ( 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 3.099907 21.428634 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198147 4.631601 21.444123 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193954 3.193604 24.958561 ( 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 -0.000065 6.212239 21.452567 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198074 7.788430 21.443904 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000306 7.695926 24.750271 ( 0.0000, 0.0000, 0.0000) 69 O 3.179946 3.037117 26.637168 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196617 6.210437 24.505914 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001457 4.629380 24.689006 ( 0.0000, 0.0000, 1.1000) 72 O 1.976662 1.578768 24.662171 ( 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 06:53:23 -2.09 +inf -521.423462 4 1 -0.0077 iter: 2 06:54:21 -1.43 -1.69 -606.656930 36 1 -0.0011 iter: 3 06:55:20 -1.76 -1.24 -518.088417 36 1 -0.0025 iter: 4 06:56:19 -2.45 -2.02 -516.696037 4 1 -0.0036 iter: 5 06:57:18 -2.44 -2.31 -516.555046 3 1 -0.0047 iter: 6 06:58:17 -3.56 -2.28 -516.224095 3 1 -0.0050 iter: 7 06:59:16 -4.12 -2.94 -516.208044 2 1 -0.0062 iter: 8 07:00:14 -4.26 -3.10 -516.195685 3 1 -0.0024 iter: 9 07:01:13 -4.92 -3.23 -516.201704 2 1 -0.0008 iter: 10 07:02:11 -5.03 -3.19 -516.193241 3 1 +0.0003 iter: 11 07:03:10 -4.85 -3.34 -516.191158 3 1 +0.0002 iter: 12 07:04:09 -4.97 -3.45 -516.190934 2 1 +0.0008 iter: 13 07:05:07 -5.31 -3.53 -516.190479 2 1 +0.0001 iter: 14 07:06:06 -5.40 -3.59 -516.195681 2 1 +0.0008 iter: 15 07:07:05 -5.83 -3.34 -516.191185 2 1 +0.0001 iter: 16 07:08:03 -5.80 -3.67 -516.190811 3 1 +0.0009 iter: 17 07:09:02 -5.37 -3.73 -516.190557 3 1 -0.0013 iter: 18 07:10:01 -5.43 -3.82 -516.188961 3 1 -0.0009 iter: 19 07:10:59 -5.71 -3.45 -516.190165 2 1 -0.0024 iter: 20 07:11:58 -6.00 -3.89 -516.189931 2 1 -0.0029 iter: 21 07:12:57 -6.13 -3.96 -516.189722 2 1 -0.0017 iter: 22 07:13:55 -6.43 -4.03 -516.190116 2 1 -0.0015 Converged after 22 iterations. Dipole moment: (-59.951275, -44.890864, -0.171965) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001484) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, -0.000003) 2 O ( 0.000000, 0.000000, -0.000004) 3 O ( 0.000000, 0.000000, -0.000004) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, 0.000001) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000024) 9 O ( 0.000000, 0.000000, -0.000015) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, -0.000016) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000005) 16 O ( 0.000000, 0.000000, -0.000005) 17 O ( 0.000000, 0.000000, -0.000005) 18 O ( 0.000000, 0.000000, 0.000009) 19 O ( 0.000000, 0.000000, 0.000005) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, -0.000025) 23 O ( 0.000000, 0.000000, 0.000008) 24 O ( 0.000000, 0.000000, -0.000010) 25 O ( 0.000000, 0.000000, -0.000010) 26 O ( 0.000000, 0.000000, -0.000115) 27 O ( 0.000000, 0.000000, -0.000006) 28 O ( 0.000000, 0.000000, -0.000006) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000007) 32 O ( 0.000000, 0.000000, -0.000007) 33 O ( 0.000000, 0.000000, 0.000005) 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, -0.000025) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000062) 42 O ( 0.000000, 0.000000, -0.000015) 43 O ( 0.000000, 0.000000, -0.000016) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000006) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, -0.000064) 48 Ru ( 0.000000, 0.000000, -0.000032) 49 Ru ( 0.000000, 0.000000, 0.000021) 50 Ru ( 0.000000, 0.000000, 0.000014) 51 Ru ( 0.000000, 0.000000, 0.000299) 52 Ru ( 0.000000, 0.000000, -0.000049) 53 Ru ( 0.000000, 0.000000, -0.000301) 54 Ru ( 0.000000, 0.000000, -0.000281) 55 Ru ( 0.000000, 0.000000, -0.000043) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, -0.000021) 58 Ru ( 0.000000, 0.000000, 0.000043) 59 Ru ( 0.000000, 0.000000, -0.000200) 60 Ru ( 0.000000, 0.000000, 0.000248) 61 Ru ( 0.000000, 0.000000, 0.000033) 62 Ru ( 0.000000, 0.000000, -0.000109) 63 Ru ( 0.000000, 0.000000, -0.000028) 64 Ru ( 0.000000, 0.000000, -0.000019) 65 Ru ( 0.000000, 0.000000, 0.000007) 66 Ru ( 0.000000, 0.000000, -0.000227) 67 Ru ( 0.000000, 0.000000, -0.000059) 68 Ru ( 0.000000, 0.000000, -0.000098) 69 O ( 0.000000, 0.000000, 0.000011) 70 Ni ( 0.000000, 0.000000, -0.000119) 71 Ni ( 0.000000, 0.000000, 0.000004) 72 O ( 0.000000, 0.000000, -0.000016) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.290549 Potential: -534.702514 External: +0.000000 XC: -380.995745 Entropy (-ST): -0.487890 Local: +23.461540 -------------------------- Free energy: -516.434061 Extrapolated: -516.190116 Dipole-layer corrected work functions: 5.691414, 6.213140 eV Spin contamination: 0.000942 electrons Fermi level: -5.95228 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.02127 0.26632 -6.02130 0.26635 0 338 -5.96105 0.18126 -5.96108 0.18131 0 339 -5.92374 0.12036 -5.92379 0.12043 0 340 -5.88734 0.07146 -5.88738 0.07150 1 337 -5.98324 0.21668 -5.98332 0.21680 1 338 -5.95952 0.17873 -5.95958 0.17882 1 339 -5.93508 0.13828 -5.93512 0.13835 1 340 -5.91705 0.11026 -5.91712 0.11037 Gap: 0.024 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 0.00003 -0.00684 -0.30408 1 O 0.00038 0.01022 0.58218 2 O -0.46364 0.00833 -0.67798 3 O 0.46309 0.00804 -0.67783 4 O 0.00264 -0.01841 0.06608 5 O 0.00306 -0.01295 0.17376 6 O 0.03632 -0.00655 -0.04958 7 O -0.03653 -0.00621 -0.04904 8 O -0.01216 0.07175 0.12877 9 O -0.02110 0.08143 0.23078 10 O -0.04155 0.01688 0.08836 11 O 0.03971 0.01949 0.08740 12 O 0.00315 -0.06756 0.07690 13 O 0.04486 -0.10843 0.34640 14 O 0.00031 -0.00955 -0.33730 15 O 0.00032 0.00476 0.52049 16 O -0.45027 -0.00327 -0.67874 17 O 0.45021 -0.00332 -0.67928 18 O 0.00054 -0.06775 0.04406 19 O 0.00358 -0.13344 0.51587 20 O -0.02045 -0.00102 -0.01657 21 O 0.02065 -0.00153 -0.01642 22 O -0.01862 0.25397 -0.00017 23 O -0.00748 -0.00778 0.14608 24 O 0.06504 0.00736 -0.02949 25 O -0.06489 0.00759 -0.02426 26 O 0.00228 0.28558 -0.10763 27 O -0.04627 0.12060 -0.03133 28 O 0.07439 0.12401 -0.01705 29 O 0.00050 0.00247 -0.33602 30 O 0.00013 -0.01490 0.53801 31 O -0.45857 -0.00505 -0.66906 32 O 0.45876 -0.00523 -0.66921 33 O 0.00030 0.06696 0.05480 34 O 0.00227 0.03248 0.67500 35 O -0.00716 0.00101 -0.04158 36 O 0.00728 0.00163 -0.04202 37 O 0.00850 -0.15262 -0.05585 38 O 0.00457 -0.04354 0.07642 39 O 0.00958 -0.00240 0.05091 40 O -0.00794 -0.00541 0.03433 41 O -0.02864 -0.34100 -0.01267 42 O 0.12275 -0.01795 0.33806 43 O -0.14729 -0.03845 0.42639 44 O 0.00005 0.00367 1.41636 45 O -0.00024 0.00108 1.40971 46 O 0.00043 -0.00767 1.37223 47 Ru 0.00012 -0.00138 1.72275 48 Ru 0.00064 -0.00056 -2.37605 49 Ru -0.00154 0.01050 0.25840 50 Ru -0.00174 -0.00802 -0.40719 51 Ru -0.00125 0.00047 -0.05710 52 Ru 0.00101 0.16300 0.04239 53 Ru 0.00904 0.02458 -2.52623 54 Ru -0.00122 -0.03206 0.06063 55 Ru 0.00011 -0.00891 1.70787 56 Ru 0.00006 0.04951 -2.34437 57 Ru -0.00108 -0.06124 0.15404 58 Ru -0.00128 0.07770 -0.38140 59 Ru -0.00034 0.10089 0.04663 60 Ru -0.00160 -0.00690 0.03223 61 Ru 0.00455 0.09293 0.04191 62 Ru -0.00012 0.01250 1.70197 63 Ru -0.00049 -0.04648 -2.35418 64 Ru -0.00050 0.05117 0.22754 65 Ru -0.00140 -0.03125 -0.34672 66 Ru 0.00105 -0.03081 -0.00519 67 Ru 0.00276 -0.20199 -0.08200 68 Ru 0.00316 -0.19239 0.17928 69 O 0.02152 0.09716 0.04426 70 Ni -0.00121 0.00474 0.10885 71 Ni 0.00803 0.00563 -0.14952 72 O -0.03976 -0.08785 0.40443 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 O ORu O O Ru RuO 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 3.197410 -0.004774 20.165806 ( 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 -0.003885 0.005897 23.365546 ( 0.0000, 0.0000, 0.0000) 9 O 3.201818 0.005160 22.751565 ( 0.0000, 0.0000, 0.0000) 10 O 1.252393 1.538248 21.401473 ( 0.0000, 0.0000, 0.0000) 11 O 5.143792 1.538120 21.399293 ( 0.0000, 0.0000, 0.0000) 12 O 0.001320 0.012330 25.753309 ( 0.0000, 0.0000, 0.0000) 13 O 4.417210 1.579321 24.686394 ( 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 3.197576 3.100654 20.165806 ( 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 -0.004239 3.032452 23.326695 ( 0.0000, 0.0000, 0.0000) 23 O 3.200493 3.110697 22.714489 ( 0.0000, 0.0000, 0.0000) 24 O 1.246027 4.652615 21.421662 ( 0.0000, 0.0000, 0.0000) 25 O 5.149869 4.653029 21.419751 ( 0.0000, 0.0000, 0.0000) 26 O 0.005232 3.029358 25.851459 ( 0.0000, 0.0000, 0.0000) 27 O 4.412204 4.685052 24.713000 ( 0.0000, 0.0000, 0.0000) 28 O 1.978302 4.685312 24.705711 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197204 6.223373 20.168560 ( 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 -0.003099 6.242536 23.375487 ( 0.0000, 0.0000, 0.0000) 38 O 3.198809 6.213264 22.564026 ( 0.0000, 0.0000, 0.0000) 39 O 1.236005 7.778285 21.413849 ( 0.0000, 0.0000, 0.0000) 40 O 5.159574 7.778266 21.413705 ( 0.0000, 0.0000, 0.0000) 41 O 0.011274 6.340402 25.936232 ( 0.0000, 0.0000, 0.0000) 42 O 4.422992 7.759926 24.727889 ( 0.0000, 0.0000, 0.0000) 43 O 1.969853 7.764763 24.702667 ( 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 0.000150 -0.001919 21.415184 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198536 1.562816 21.478676 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197208 -0.011397 24.685818 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001123 1.603430 24.680139 ( 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 0.000121 3.101436 21.429279 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198124 4.631418 21.444594 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194030 3.195425 24.959421 ( 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 6.211826 21.452427 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198120 7.785311 21.442202 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000236 7.692897 24.753573 ( 0.0000, 0.0000, 0.0000) 69 O 3.180319 3.038766 26.637858 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196606 6.210503 24.507672 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001325 4.629454 24.686535 ( 0.0000, 0.0000, 1.1000) 72 O 1.976167 1.577330 24.668419 ( 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 07:16:16 -2.08 +inf -519.728488 3 1 -0.0019 iter: 2 07:17:15 -1.59 -1.78 -579.367192 37 1 -0.0008 iter: 3 07:18:13 -1.90 -1.30 -517.862183 37 1 -0.0011 iter: 4 07:19:12 -2.50 -2.05 -516.648801 4 1 -0.0011 iter: 5 07:20:10 -2.57 -2.39 -516.541951 3 1 -0.0015 iter: 6 07:21:09 -3.72 -2.37 -516.333160 3 1 -0.0013 iter: 7 07:22:08 -4.22 -2.95 -516.315172 3 1 -0.0016 iter: 8 07:23:07 -4.45 -3.20 -516.308080 3 1 -0.0014 iter: 9 07:24:06 -4.92 -3.35 -516.318718 2 1 -0.0008 iter: 10 07:25:05 -4.88 -3.11 -516.304483 3 1 -0.0008 iter: 11 07:26:04 -5.12 -3.26 -516.303891 2 1 -0.0008 iter: 12 07:27:02 -5.23 -3.51 -516.303774 2 1 -0.0009 iter: 13 07:28:01 -5.38 -3.58 -516.304698 2 1 -0.0007 iter: 14 07:29:00 -5.92 -3.61 -516.302853 2 1 -0.0006 iter: 15 07:29:59 -5.72 -3.49 -516.303760 2 1 -0.0006 iter: 16 07:30:57 -5.47 -3.75 -516.303385 3 1 -0.0005 iter: 17 07:31:56 -5.38 -3.84 -516.303889 2 1 -0.0006 iter: 18 07:32:55 -5.87 -3.79 -516.302243 2 1 -0.0006 iter: 19 07:33:53 -5.87 -3.68 -516.303103 2 1 -0.0005 iter: 20 07:34:52 -5.72 -3.94 -516.303046 2 1 -0.0006 iter: 21 07:35:51 -6.02 -3.97 -516.303198 2 1 -0.0007 iter: 22 07:36:50 -6.43 -3.96 -516.301953 2 1 -0.0005 iter: 23 07:37:48 -6.31 -3.61 -516.303039 2 1 -0.0007 iter: 24 07:38:47 -6.52 -4.03 -516.302975 2 1 -0.0005 Converged after 24 iterations. Dipole moment: (-59.910295, -45.013297, -0.176435) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000563) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, -0.000004) 3 O ( 0.000000, 0.000000, -0.000004) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000012) 9 O ( 0.000000, 0.000000, -0.000011) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000009) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000003) 17 O ( 0.000000, 0.000000, -0.000003) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000006) 23 O ( 0.000000, 0.000000, 0.000004) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, -0.000092) 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, -0.000005) 32 O ( 0.000000, 0.000000, -0.000005) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000002) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, -0.000005) 42 O ( 0.000000, 0.000000, -0.000008) 43 O ( 0.000000, 0.000000, -0.000008) 44 O ( 0.000000, 0.000000, 0.000007) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000060) 48 Ru ( 0.000000, 0.000000, 0.000027) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000009) 51 Ru ( 0.000000, 0.000000, 0.000183) 52 Ru ( 0.000000, 0.000000, -0.000021) 53 Ru ( 0.000000, 0.000000, -0.000132) 54 Ru ( 0.000000, 0.000000, -0.000272) 55 Ru ( 0.000000, 0.000000, -0.000024) 56 Ru ( 0.000000, 0.000000, 0.000024) 57 Ru ( 0.000000, 0.000000, -0.000018) 58 Ru ( 0.000000, 0.000000, 0.000032) 59 Ru ( 0.000000, 0.000000, -0.000068) 60 Ru ( 0.000000, 0.000000, 0.000103) 61 Ru ( 0.000000, 0.000000, 0.000011) 62 Ru ( 0.000000, 0.000000, -0.000057) 63 Ru ( 0.000000, 0.000000, 0.000019) 64 Ru ( 0.000000, 0.000000, -0.000006) 65 Ru ( 0.000000, 0.000000, 0.000005) 66 Ru ( 0.000000, 0.000000, -0.000108) 67 Ru ( 0.000000, 0.000000, -0.000046) 68 Ru ( 0.000000, 0.000000, 0.000010) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, -0.000017) 71 Ni ( 0.000000, 0.000000, 0.000079) 72 O ( 0.000000, 0.000000, -0.000009) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.237043 Potential: -535.494865 External: +0.000000 XC: -381.250235 Entropy (-ST): -0.488773 Local: +23.449468 -------------------------- Free energy: -516.547362 Extrapolated: -516.302975 Dipole-layer corrected work functions: 5.691099, 6.226386 eV Spin contamination: 0.000627 electrons Fermi level: -5.95874 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.02585 0.26428 -6.02585 0.26428 0 338 -5.96647 0.17951 -5.96648 0.17953 0 339 -5.93170 0.12266 -5.93170 0.12266 0 340 -5.89330 0.07089 -5.89330 0.07090 1 337 -5.98782 0.21380 -5.98784 0.21383 1 338 -5.96701 0.18042 -5.96704 0.18046 1 339 -5.94181 0.13871 -5.94182 0.13872 1 340 -5.92475 0.11209 -5.92477 0.11213 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 -0.00730 -0.30155 1 O 0.00035 0.00869 0.58245 2 O -0.46425 0.00883 -0.67668 3 O 0.46373 0.00860 -0.67653 4 O 0.00218 -0.00788 0.06184 5 O 0.00338 -0.01377 0.17019 6 O 0.03604 -0.00846 -0.05054 7 O -0.03620 -0.00819 -0.04992 8 O -0.01162 0.03647 0.10217 9 O -0.02217 0.03850 -0.27724 10 O -0.03434 0.02164 0.08638 11 O 0.03193 0.02247 0.08264 12 O 0.00207 -0.06255 0.07824 13 O 0.00098 -0.08442 0.24249 14 O 0.00034 -0.01023 -0.33131 15 O 0.00033 0.00646 0.52488 16 O -0.45064 -0.00302 -0.67694 17 O 0.45058 -0.00305 -0.67747 18 O 0.00040 -0.02577 0.01319 19 O 0.00365 -0.13276 0.51901 20 O -0.02331 -0.00132 -0.01254 21 O 0.02353 -0.00185 -0.01244 22 O -0.01779 0.17726 0.03068 23 O -0.00845 0.00036 0.14138 24 O 0.04681 0.00946 -0.03064 25 O -0.04718 0.00996 -0.02643 26 O -0.00916 0.23260 -0.08194 27 O -0.01894 0.08305 -0.01194 28 O 0.04026 0.08406 -0.00015 29 O 0.00049 0.00312 -0.32984 30 O 0.00012 -0.01672 0.54018 31 O -0.45829 -0.00584 -0.66751 32 O 0.45844 -0.00602 -0.66765 33 O 0.00023 0.00607 0.02938 34 O 0.00231 0.03190 0.67423 35 O -0.00790 0.00277 -0.04148 36 O 0.00805 0.00339 -0.04187 37 O 0.00677 -0.09639 -0.03877 38 O 0.00391 -0.04330 0.06531 39 O 0.00921 -0.00155 0.04643 40 O -0.00691 -0.00406 0.03283 41 O -0.02169 -0.28594 0.01926 42 O 0.03394 0.03323 0.21209 43 O -0.02696 -0.00142 0.27318 44 O 0.00008 0.00297 1.40255 45 O -0.00020 0.00187 1.39782 46 O 0.00036 -0.00788 1.36050 47 Ru 0.00012 -0.00098 1.74066 48 Ru 0.00056 -0.00136 -2.37764 49 Ru -0.00144 0.01376 0.26378 50 Ru -0.00189 -0.00535 -0.40832 51 Ru -0.00157 0.00446 -0.01447 52 Ru 0.00039 0.11554 -0.00161 53 Ru 0.00223 -0.01064 -1.92480 54 Ru 0.00070 -0.02023 0.06826 55 Ru 0.00011 -0.01015 1.72384 56 Ru 0.00006 0.04904 -2.34826 57 Ru -0.00106 -0.06347 0.15028 58 Ru -0.00122 0.07646 -0.38314 59 Ru -0.00019 0.07687 0.03832 60 Ru -0.00109 -0.01617 0.02758 61 Ru 0.00819 0.10402 0.04432 62 Ru -0.00011 0.01320 1.71765 63 Ru -0.00040 -0.04452 -2.35517 64 Ru -0.00061 0.05305 0.22021 65 Ru -0.00147 -0.03267 -0.35254 66 Ru 0.00144 -0.01309 -0.00523 67 Ru 0.00197 -0.12722 -0.09400 68 Ru 0.00063 -0.15818 0.16631 69 O 0.02256 0.10785 0.04416 70 Ni 0.00004 0.02110 0.08543 71 Ni 0.00757 -0.00350 -0.15312 72 O 0.01025 -0.07130 0.27543 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 O ORu O O Ru RuO 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 3.197454 -0.004969 20.167000 ( 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 -0.004130 0.006730 23.367653 ( 0.0000, 0.0000, 0.0000) 9 O 3.201355 0.006100 22.747896 ( 0.0000, 0.0000, 0.0000) 10 O 1.251689 1.538671 21.403243 ( 0.0000, 0.0000, 0.0000) 11 O 5.144448 1.538564 21.400992 ( 0.0000, 0.0000, 0.0000) 12 O 0.001365 0.011054 25.754875 ( 0.0000, 0.0000, 0.0000) 13 O 4.417254 1.577504 24.691310 ( 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 3.197584 3.100020 20.166201 ( 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 -0.004620 3.036384 23.327310 ( 0.0000, 0.0000, 0.0000) 23 O 3.200324 3.110633 22.717424 ( 0.0000, 0.0000, 0.0000) 24 O 1.246993 4.652799 21.421027 ( 0.0000, 0.0000, 0.0000) 25 O 5.148899 4.653225 21.419205 ( 0.0000, 0.0000, 0.0000) 26 O 0.005058 3.034266 25.849678 ( 0.0000, 0.0000, 0.0000) 27 O 4.411759 4.686883 24.712690 ( 0.0000, 0.0000, 0.0000) 28 O 1.979213 4.687166 24.705663 ( 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 3.197208 6.223679 20.169324 ( 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 -0.002949 6.240364 23.374682 ( 0.0000, 0.0000, 0.0000) 38 O 3.198891 6.212394 22.565392 ( 0.0000, 0.0000, 0.0000) 39 O 1.236196 7.778245 21.414805 ( 0.0000, 0.0000, 0.0000) 40 O 5.159429 7.778173 21.414378 ( 0.0000, 0.0000, 0.0000) 41 O 0.010768 6.334410 25.936416 ( 0.0000, 0.0000, 0.0000) 42 O 4.423756 7.760421 24.732332 ( 0.0000, 0.0000, 0.0000) 43 O 1.968985 7.764565 24.708604 ( 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 0.000121 -0.001792 21.414774 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198546 1.565366 21.478486 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197258 -0.011558 24.645818 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001107 1.602930 24.681813 ( 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 3.103008 21.430032 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198101 4.631084 21.445183 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194185 3.197682 24.960342 ( 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 -0.000018 6.211543 21.452300 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198162 7.782505 21.440104 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000202 7.689657 24.757240 ( 0.0000, 0.0000, 0.0000) 69 O 3.180787 3.040936 26.638849 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196608 6.210840 24.509492 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.001169 4.629403 24.683412 ( 0.0000, 0.0000, 1.1000) 72 O 1.976331 1.575773 24.674209 ( 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 07:41:07 -2.10 +inf -516.421570 3 1 -0.0004 iter: 2 07:42:02 -3.04 -2.89 -516.396151 3 1 -0.0004 iter: 3 07:42:55 -3.64 -3.04 -516.475307 3 1 -0.0003 iter: 4 07:43:54 -4.15 -2.67 -516.390621 3 1 -0.0003 iter: 5 07:44:53 -4.56 -3.30 -516.388285 3 1 -0.0003 iter: 6 07:45:51 -4.72 -3.42 -516.389978 2 1 -0.0003 iter: 7 07:46:50 -5.05 -3.36 -516.388610 3 1 -0.0003 iter: 8 07:47:49 -5.09 -3.10 -516.386363 2 1 -0.0002 iter: 9 07:48:47 -5.23 -3.57 -516.385982 2 1 -0.0002 iter: 10 07:49:46 -5.53 -3.62 -516.384966 2 1 -0.0002 iter: 11 07:50:44 -6.07 -3.66 -516.386190 2 1 -0.0002 iter: 12 07:51:43 -6.03 -3.62 -516.384583 2 1 -0.0001 iter: 13 07:52:42 -5.58 -3.65 -516.384464 2 1 -0.0003 iter: 14 07:53:40 -5.37 -3.78 -516.384574 2 1 -0.0001 iter: 15 07:54:39 -5.70 -3.93 -516.384759 2 1 -0.0001 iter: 16 07:55:38 -5.87 -4.05 -516.383821 2 1 +0.0001 iter: 17 07:56:36 -5.95 -3.68 -516.385344 2 1 +0.0001 iter: 18 07:57:35 -6.43 -3.95 -516.384763 2 1 +0.0002 iter: 19 07:58:34 -6.60 -4.22 -516.384922 2 1 +0.0004 Converged after 19 iterations. Dipole moment: (-59.853884, -45.051964, -0.181716) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000130) 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, -0.000003) 3 O ( 0.000000, 0.000000, -0.000003) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000015) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, -0.000005) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000022) 23 O ( 0.000000, 0.000000, 0.000006) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000144) 27 O ( 0.000000, 0.000000, 0.000011) 28 O ( 0.000000, 0.000000, 0.000011) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000003) 32 O ( 0.000000, 0.000000, -0.000003) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000027) 38 O ( 0.000000, 0.000000, 0.000012) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, 0.000004) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000006) 47 Ru ( 0.000000, 0.000000, -0.000049) 48 Ru ( 0.000000, 0.000000, -0.000023) 49 Ru ( 0.000000, 0.000000, -0.000007) 50 Ru ( 0.000000, 0.000000, -0.000016) 51 Ru ( 0.000000, 0.000000, 0.000155) 52 Ru ( 0.000000, 0.000000, -0.000003) 53 Ru ( 0.000000, 0.000000, -0.000014) 54 Ru ( 0.000000, 0.000000, -0.000412) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, 0.000035) 57 Ru ( 0.000000, 0.000000, -0.000011) 58 Ru ( 0.000000, 0.000000, 0.000018) 59 Ru ( 0.000000, 0.000000, -0.000017) 60 Ru ( 0.000000, 0.000000, 0.000061) 61 Ru ( 0.000000, 0.000000, 0.000006) 62 Ru ( 0.000000, 0.000000, -0.000025) 63 Ru ( 0.000000, 0.000000, 0.000012) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000055) 67 Ru ( 0.000000, 0.000000, -0.000021) 68 Ru ( 0.000000, 0.000000, 0.000026) 69 O ( 0.000000, 0.000000, -0.000013) 70 Ni ( 0.000000, 0.000000, 0.000229) 71 Ni ( 0.000000, 0.000000, 0.000338) 72 O ( 0.000000, 0.000000, -0.000005) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.782474 Potential: -536.856521 External: +0.000000 XC: -381.513878 Entropy (-ST): -0.487896 Local: +23.446951 -------------------------- Free energy: -516.628870 Extrapolated: -516.384922 Dipole-layer corrected work functions: 5.694378, 6.245687 eV Spin contamination: 0.001041 electrons Fermi level: -5.97003 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.03647 0.26355 -6.03647 0.26354 0 338 -5.97558 0.17591 -5.97558 0.17590 0 339 -5.94356 0.12354 -5.94349 0.12344 0 340 -5.90378 0.07000 -5.90376 0.06997 1 337 -5.99686 0.21033 -5.99679 0.21023 1 338 -5.98056 0.18415 -5.98055 0.18414 1 339 -5.95394 0.14007 -5.95391 0.14003 1 340 -5.93637 0.11259 -5.93637 0.11259 Gap: 0.022 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 -0.00823 -0.31280 1 O 0.00032 0.00655 0.58209 2 O -0.46338 0.00901 -0.68372 3 O 0.46286 0.00882 -0.68357 4 O 0.00184 -0.00851 0.02755 5 O 0.00378 -0.01335 0.18141 6 O 0.03755 -0.01066 -0.05025 7 O -0.03768 -0.01046 -0.04954 8 O -0.01230 0.04530 0.10797 9 O -0.01600 0.04431 -0.29885 10 O -0.04068 0.03128 0.08677 11 O 0.03722 0.03159 0.08165 12 O 0.00347 -0.05713 0.08292 13 O -0.01482 -0.12112 0.18909 14 O 0.00035 -0.01033 -0.33921 15 O 0.00032 0.00779 0.52976 16 O -0.44901 -0.00299 -0.68345 17 O 0.44895 -0.00299 -0.68398 18 O 0.00039 -0.02149 0.01876 19 O 0.00374 -0.13456 0.52195 20 O -0.02194 -0.00144 -0.01220 21 O 0.02213 -0.00199 -0.01211 22 O -0.01407 0.21282 0.06463 23 O -0.00831 -0.00691 0.15720 24 O 0.03479 0.00629 -0.03130 25 O -0.03512 0.00664 -0.02702 26 O -0.01281 0.24638 -0.10577 27 O -0.03095 0.08098 -0.01162 28 O 0.05091 0.08023 -0.00223 29 O 0.00050 0.00322 -0.33835 30 O 0.00018 -0.01792 0.54329 31 O -0.45656 -0.00602 -0.67426 32 O 0.45668 -0.00617 -0.67439 33 O 0.00028 0.00941 0.04551 34 O 0.00238 0.03460 0.67831 35 O -0.00654 0.00453 -0.04022 36 O 0.00668 0.00516 -0.04055 37 O 0.00488 -0.11620 -0.01134 38 O 0.00427 -0.05199 0.07680 39 O 0.00802 -0.01020 0.03755 40 O -0.00544 -0.01295 0.02493 41 O -0.01802 -0.28185 0.00549 42 O 0.00752 0.04370 0.11589 43 O 0.01183 0.00055 0.16682 44 O 0.00009 0.00243 1.40509 45 O -0.00017 0.00272 1.40415 46 O 0.00031 -0.00801 1.36890 47 Ru 0.00012 -0.00069 1.71578 48 Ru 0.00051 -0.00359 -2.37788 49 Ru -0.00134 0.01722 0.27264 50 Ru -0.00205 -0.00217 -0.40195 51 Ru -0.00153 0.01424 0.01522 52 Ru -0.00071 0.14545 -0.08392 53 Ru 0.00088 0.00021 -1.16852 54 Ru 0.00215 -0.03780 0.12466 55 Ru 0.00013 -0.01042 1.69742 56 Ru 0.00003 0.04814 -2.35131 57 Ru -0.00104 -0.06780 0.14811 58 Ru -0.00110 0.07459 -0.38226 59 Ru -0.00099 0.05311 0.02850 60 Ru -0.00042 -0.02271 0.02006 61 Ru 0.00850 0.09632 0.07832 62 Ru -0.00010 0.01309 1.69108 63 Ru -0.00034 -0.04088 -2.35509 64 Ru -0.00073 0.05625 0.21522 65 Ru -0.00155 -0.03335 -0.35161 66 Ru 0.00120 -0.00387 -0.00357 67 Ru 0.00096 -0.14065 -0.16061 68 Ru 0.00260 -0.09459 0.19986 69 O 0.02457 0.12005 0.03037 70 Ni 0.00180 0.01162 0.10251 71 Ni 0.00608 -0.01078 -0.14660 72 O 0.02062 -0.10318 0.19255 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 O ORu O O Ru RuO 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 3.197509 -0.005238 20.167956 ( 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 -0.004473 0.008077 23.370722 ( 0.0000, 0.0000, 0.0000) 9 O 3.200859 0.007498 22.741940 ( 0.0000, 0.0000, 0.0000) 10 O 1.250578 1.539450 21.405669 ( 0.0000, 0.0000, 0.0000) 11 O 5.145471 1.539362 21.403292 ( 0.0000, 0.0000, 0.0000) 12 O 0.001457 0.009406 25.757191 ( 0.0000, 0.0000, 0.0000) 13 O 4.417043 1.574240 24.697226 ( 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 3.197595 3.099210 20.166808 ( 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 -0.005052 3.042481 23.328802 ( 0.0000, 0.0000, 0.0000) 23 O 3.200093 3.110427 22.721710 ( 0.0000, 0.0000, 0.0000) 24 O 1.248097 4.652985 21.420145 ( 0.0000, 0.0000, 0.0000) 25 O 5.147788 4.653421 21.418446 ( 0.0000, 0.0000, 0.0000) 26 O 0.004756 3.041323 25.846798 ( 0.0000, 0.0000, 0.0000) 27 O 4.410862 4.689380 24.712280 ( 0.0000, 0.0000, 0.0000) 28 O 1.980710 4.689664 24.705548 ( 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 3.197215 6.224187 20.170616 ( 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 -0.002788 6.236992 23.374138 ( 0.0000, 0.0000, 0.0000) 38 O 3.199011 6.211015 22.567482 ( 0.0000, 0.0000, 0.0000) 39 O 1.236430 7.778027 21.415924 ( 0.0000, 0.0000, 0.0000) 40 O 5.159263 7.777877 21.415127 ( 0.0000, 0.0000, 0.0000) 41 O 0.010182 6.326243 25.936485 ( 0.0000, 0.0000, 0.0000) 42 O 4.424417 7.761330 24.736625 ( 0.0000, 0.0000, 0.0000) 43 O 1.968523 7.764354 24.714635 ( 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 0.000079 -0.001458 21.414830 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198537 1.569507 21.476797 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197312 -0.011414 24.605818 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001063 1.601925 24.684996 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000094 3.104754 21.430946 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198083 4.630521 21.445888 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194410 3.200457 24.962158 ( 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 0.000017 6.211292 21.452200 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198199 7.778280 21.436048 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000128 7.686439 24.762745 ( 0.0000, 0.0000, 0.0000) 69 O 3.181463 3.044161 26.640003 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196644 6.211129 24.512351 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000985 4.629185 24.679234 ( 0.0000, 0.0000, 1.1000) 72 O 1.976718 1.572973 24.680622 ( 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 08:00:46 -2.05 +inf -516.842490 3 1 +0.0008 iter: 2 08:01:40 -2.44 -2.25 -523.584845 4 1 +0.0004 iter: 3 08:02:39 -2.78 -1.72 -516.538120 3 1 +0.0009 iter: 4 08:03:37 -3.41 -2.65 -516.452348 3 1 +0.0013 iter: 5 08:04:36 -3.93 -3.16 -516.445853 3 1 +0.0015 iter: 6 08:05:35 -4.47 -3.34 -516.449470 2 1 +0.0005 iter: 7 08:06:34 -4.58 -3.18 -516.440738 3 1 +0.0001 iter: 8 08:07:32 -5.16 -3.38 -516.441158 2 1 -0.0003 iter: 9 08:08:31 -5.25 -3.51 -516.440132 2 1 -0.0002 iter: 10 08:09:30 -5.42 -3.54 -516.440544 2 1 -0.0004 iter: 11 08:10:29 -5.79 -3.63 -516.439710 2 1 -0.0006 iter: 12 08:11:27 -5.99 -3.52 -516.440623 2 1 -0.0006 iter: 13 08:12:26 -5.90 -3.71 -516.440098 2 1 -0.0007 iter: 14 08:13:24 -5.65 -3.72 -516.440566 2 1 -0.0006 iter: 15 08:14:23 -5.70 -3.85 -516.439865 2 1 -0.0009 iter: 16 08:15:22 -5.85 -3.79 -516.440957 2 1 -0.0006 iter: 17 08:16:21 -5.89 -3.85 -516.440330 2 1 -0.0010 iter: 18 08:17:20 -5.88 -4.04 -516.440739 2 1 -0.0005 iter: 19 08:18:18 -6.07 -3.93 -516.440092 2 1 -0.0011 iter: 20 08:19:17 -6.49 -4.07 -516.440536 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-59.784167, -45.171674, -0.185991) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000006) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, -0.000003) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000005) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, 0.000010) 13 O ( 0.000000, 0.000000, -0.000002) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000007) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000037) 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, -0.000076) 27 O ( 0.000000, 0.000000, 0.000014) 28 O ( 0.000000, 0.000000, 0.000014) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000008) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, -0.000002) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000032) 38 O ( 0.000000, 0.000000, 0.000011) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000002) 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, -0.000029) 45 O ( 0.000000, 0.000000, -0.000027) 46 O ( 0.000000, 0.000000, -0.000024) 47 Ru ( 0.000000, 0.000000, -0.000017) 48 Ru ( 0.000000, 0.000000, -0.000113) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000016) 51 Ru ( 0.000000, 0.000000, 0.000125) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, -0.000022) 54 Ru ( 0.000000, 0.000000, -0.000214) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, -0.000094) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000009) 59 Ru ( 0.000000, 0.000000, -0.000031) 60 Ru ( 0.000000, 0.000000, 0.000015) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000011) 63 Ru ( 0.000000, 0.000000, -0.000109) 64 Ru ( 0.000000, 0.000000, 0.000006) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, -0.000053) 67 Ru ( 0.000000, 0.000000, -0.000025) 68 Ru ( 0.000000, 0.000000, 0.000015) 69 O ( 0.000000, 0.000000, -0.000013) 70 Ni ( 0.000000, 0.000000, 0.000200) 71 Ni ( 0.000000, 0.000000, 0.000481) 72 O ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.371047 Potential: -538.218119 External: +0.000000 XC: -381.770616 Entropy (-ST): -0.488298 Local: +23.421302 -------------------------- Free energy: -516.684685 Extrapolated: -516.440536 Dipole-layer corrected work functions: 5.694099, 6.258379 eV Spin contamination: 0.001132 electrons Fermi level: -5.97624 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.04185 0.26263 -6.04194 0.26273 0 338 -5.97972 0.17247 -5.97973 0.17249 0 339 -5.95044 0.12459 -5.95036 0.12447 0 340 -5.90936 0.06930 -5.90936 0.06931 1 337 -6.00090 0.20696 -6.00084 0.20686 1 338 -5.98842 0.18687 -5.98841 0.18686 1 339 -5.96122 0.14183 -5.96123 0.14184 1 340 -5.94308 0.11334 -5.94310 0.11337 Gap: 0.018 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.00883 -0.31575 1 O 0.00029 0.00361 0.57764 2 O -0.46337 0.00945 -0.68391 3 O 0.46284 0.00931 -0.68376 4 O 0.00101 0.01118 0.01504 5 O 0.00431 -0.01297 0.18708 6 O 0.03758 -0.01402 -0.04870 7 O -0.03768 -0.01396 -0.04783 8 O -0.00541 -0.00624 0.06858 9 O -0.00001 0.00553 -0.89546 10 O -0.02582 0.03683 0.07214 11 O 0.02193 0.03628 0.06679 12 O 0.00616 -0.04395 0.08529 13 O -0.05933 -0.07255 0.07417 14 O 0.00040 -0.01124 -0.33804 15 O 0.00031 0.00948 0.53370 16 O -0.44868 -0.00291 -0.68370 17 O 0.44863 -0.00289 -0.68420 18 O 0.00024 0.04080 -0.03931 19 O 0.00375 -0.13691 0.52834 20 O -0.02470 -0.00096 -0.00580 21 O 0.02489 -0.00152 -0.00574 22 O 0.00046 0.03887 0.07986 23 O -0.00456 0.00212 0.12102 24 O 0.01218 0.00722 -0.03030 25 O -0.01301 0.00761 -0.02785 26 O -0.01623 0.11948 -0.06009 27 O 0.00275 0.04555 -0.00218 28 O 0.00610 0.04502 0.00117 29 O 0.00046 0.00385 -0.33745 30 O 0.00018 -0.01932 0.54281 31 O -0.45560 -0.00655 -0.67409 32 O 0.45568 -0.00669 -0.67423 33 O -0.00016 -0.07512 -0.01584 34 O 0.00253 0.03636 0.67690 35 O -0.00702 0.00662 -0.03823 36 O 0.00712 0.00726 -0.03835 37 O 0.00084 -0.02275 0.02074 38 O 0.00392 -0.04278 0.07121 39 O 0.00309 -0.00345 0.02732 40 O -0.00087 -0.00562 0.01878 41 O -0.02011 -0.21906 0.03961 42 O -0.07933 0.07274 -0.05966 43 O 0.10253 0.04452 0.00894 44 O 0.00013 0.00157 1.39659 45 O -0.00013 0.00462 1.39786 46 O 0.00027 -0.00877 1.36289 47 Ru 0.00012 -0.00040 1.71874 48 Ru 0.00050 -0.00600 -2.37119 49 Ru -0.00128 0.02414 0.27889 50 Ru -0.00219 0.00041 -0.39691 51 Ru -0.00146 0.00944 0.06718 52 Ru -0.00198 0.10963 -0.13146 53 Ru -0.00426 -0.03948 -0.42836 54 Ru 0.00330 -0.00186 0.11214 55 Ru 0.00013 -0.01140 1.69817 56 Ru -0.00001 0.04723 -2.34873 57 Ru -0.00098 -0.06447 0.14408 58 Ru -0.00092 0.07230 -0.37875 59 Ru -0.00078 0.03224 0.03488 60 Ru -0.00001 -0.03446 0.03191 61 Ru 0.01144 0.07390 0.05089 62 Ru -0.00010 0.01368 1.69157 63 Ru -0.00030 -0.03667 -2.34783 64 Ru -0.00091 0.04839 0.21222 65 Ru -0.00151 -0.03424 -0.35257 66 Ru 0.00177 0.01153 0.00665 67 Ru 0.00028 -0.07570 -0.15531 68 Ru 0.00343 -0.08641 0.15766 69 O 0.01745 0.11800 0.05864 70 Ni 0.00603 0.04909 0.07293 71 Ni 0.00539 -0.01064 -0.14524 72 O 0.05061 -0.05961 0.04392 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 O ORu O O Ru RuO 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 3.197570 -0.005210 20.168936 ( 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 -0.004801 0.009005 23.374327 ( 0.0000, 0.0000, 0.0000) 9 O 3.200527 0.008740 22.721787 ( 0.0000, 0.0000, 0.0000) 10 O 1.249292 1.540673 21.408726 ( 0.0000, 0.0000, 0.0000) 11 O 5.146625 1.540598 21.406174 ( 0.0000, 0.0000, 0.0000) 12 O 0.001650 0.007380 25.760574 ( 0.0000, 0.0000, 0.0000) 13 O 4.415909 1.570524 24.703409 ( 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 3.197608 3.099270 20.166459 ( 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 -0.005331 3.047576 23.331176 ( 0.0000, 0.0000, 0.0000) 23 O 3.199851 3.110319 22.726889 ( 0.0000, 0.0000, 0.0000) 24 O 1.249196 4.653245 21.418939 ( 0.0000, 0.0000, 0.0000) 25 O 5.146671 4.653695 21.417374 ( 0.0000, 0.0000, 0.0000) 26 O 0.004281 3.048695 25.843720 ( 0.0000, 0.0000, 0.0000) 27 O 4.410189 4.692240 24.711891 ( 0.0000, 0.0000, 0.0000) 28 O 1.981985 4.692535 24.705426 ( 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 3.197217 6.223292 20.171139 ( 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 -0.002654 6.234090 23.374090 ( 0.0000, 0.0000, 0.0000) 38 O 3.199173 6.209256 22.570283 ( 0.0000, 0.0000, 0.0000) 39 O 1.236649 7.777853 21.417234 ( 0.0000, 0.0000, 0.0000) 40 O 5.159131 7.777605 21.415995 ( 0.0000, 0.0000, 0.0000) 41 O 0.009339 6.316044 25.937305 ( 0.0000, 0.0000, 0.0000) 42 O 4.423810 7.763153 24.739155 ( 0.0000, 0.0000, 0.0000) 43 O 1.969529 7.764935 24.719905 ( 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 0.000023 -0.001114 21.415983 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198494 1.574773 21.473586 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197297 -0.011794 24.565820 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000984 1.601241 24.689050 ( 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 0.000064 3.106817 21.432439 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198066 4.629530 21.447181 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194783 3.203644 24.964074 ( 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 0.000074 6.211197 21.452321 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198234 7.773411 21.430540 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000011 7.682149 24.769461 ( 0.0000, 0.0000, 0.0000) 69 O 3.182255 3.048611 26.642258 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196779 6.212266 24.515848 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000747 4.628887 24.673431 ( 0.0000, 0.0000, 1.1000) 72 O 1.977774 1.569816 24.686677 ( 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 08:21:39 -1.97 +inf -518.341496 3 1 +0.0017 iter: 2 08:22:38 -1.85 -1.92 -548.859789 4 1 +0.0032 iter: 3 08:23:37 -2.15 -1.39 -517.017326 4 1 +0.0010 iter: 4 08:24:36 -2.86 -2.26 -516.570722 3 1 +0.0014 iter: 5 08:25:35 -3.07 -2.67 -516.503228 3 1 +0.0020 iter: 6 08:26:33 -4.21 -2.82 -516.499435 3 1 +0.0021 iter: 7 08:27:32 -4.16 -3.02 -516.480317 3 1 +0.0028 iter: 8 08:28:31 -4.63 -3.16 -516.478664 2 1 +0.0022 iter: 9 08:29:28 -4.78 -3.41 -516.476716 3 1 +0.0008 iter: 10 08:30:25 -5.03 -3.36 -516.477571 2 1 +0.0008 iter: 11 08:31:21 -5.53 -3.52 -516.476829 2 1 +0.0011 iter: 12 08:32:20 -5.83 -3.51 -516.477761 2 1 +0.0008 iter: 13 08:33:19 -6.01 -3.61 -516.477345 2 1 +0.0010 iter: 14 08:34:17 -6.02 -3.65 -516.478129 2 1 +0.0013 iter: 15 08:35:16 -5.88 -3.68 -516.477384 2 1 +0.0005 iter: 16 08:36:15 -5.82 -3.75 -516.478148 2 1 -0.0006 iter: 17 08:37:13 -5.75 -3.78 -516.477401 2 1 -0.0009 iter: 18 08:38:12 -5.78 -3.94 -516.477934 2 1 -0.0007 iter: 19 08:39:10 -6.02 -3.88 -516.477202 2 1 -0.0002 iter: 20 08:40:09 -6.28 -4.01 -516.477610 2 1 -0.0008 Converged after 20 iterations. Dipole moment: (-59.711147, -45.200915, -0.192082) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000588) 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, -0.000003) 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, -0.000007) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000001) 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, 0.000005) 24 O ( 0.000000, 0.000000, -0.000003) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, -0.000083) 27 O ( 0.000000, 0.000000, -0.000007) 28 O ( 0.000000, 0.000000, -0.000007) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000017) 38 O ( 0.000000, 0.000000, -0.000020) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000048) 42 O ( 0.000000, 0.000000, -0.000016) 43 O ( 0.000000, 0.000000, -0.000016) 44 O ( 0.000000, 0.000000, -0.000006) 45 O ( 0.000000, 0.000000, -0.000004) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000006) 48 Ru ( 0.000000, 0.000000, -0.000038) 49 Ru ( 0.000000, 0.000000, 0.000010) 50 Ru ( 0.000000, 0.000000, -0.000017) 51 Ru ( 0.000000, 0.000000, 0.000059) 52 Ru ( 0.000000, 0.000000, 0.000011) 53 Ru ( 0.000000, 0.000000, -0.000080) 54 Ru ( 0.000000, 0.000000, -0.000313) 55 Ru ( 0.000000, 0.000000, -0.000006) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, 0.000006) 58 Ru ( 0.000000, 0.000000, 0.000006) 59 Ru ( 0.000000, 0.000000, -0.000041) 60 Ru ( 0.000000, 0.000000, 0.000014) 61 Ru ( 0.000000, 0.000000, -0.000023) 62 Ru ( 0.000000, 0.000000, -0.000010) 63 Ru ( 0.000000, 0.000000, -0.000011) 64 Ru ( 0.000000, 0.000000, 0.000007) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, -0.000074) 67 Ru ( 0.000000, 0.000000, -0.000013) 68 Ru ( 0.000000, 0.000000, 0.000162) 69 O ( 0.000000, 0.000000, -0.000011) 70 Ni ( 0.000000, 0.000000, -0.000344) 71 Ni ( 0.000000, 0.000000, 0.000276) 72 O ( 0.000000, 0.000000, -0.000007) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.517528 Potential: -539.222861 External: +0.000000 XC: -381.934180 Entropy (-ST): -0.488549 Local: +23.406178 -------------------------- Free energy: -516.721885 Extrapolated: -516.477610 Dipole-layer corrected work functions: 5.691823, 6.274583 eV Spin contamination: 0.000744 electrons Fermi level: -5.98320 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.04832 0.26208 -6.04834 0.26209 0 338 -5.98400 0.16799 -5.98400 0.16799 0 339 -5.95758 0.12487 -5.95758 0.12486 0 340 -5.91520 0.06807 -5.91525 0.06813 1 337 -6.00628 0.20446 -6.00633 0.20454 1 338 -5.99679 0.18918 -5.99683 0.18923 1 339 -5.96923 0.14353 -5.96926 0.14357 1 340 -5.95059 0.11417 -5.95063 0.11422 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00020 -0.00907 -0.31153 1 O 0.00023 -0.00004 0.57169 2 O -0.46316 0.01009 -0.67989 3 O 0.46260 0.01000 -0.67975 4 O 0.00014 0.02221 -0.04179 5 O 0.00496 -0.01072 0.20761 6 O 0.03666 -0.01728 -0.04688 7 O -0.03674 -0.01736 -0.04584 8 O 0.00501 -0.02056 0.06568 9 O 0.00861 -0.04970 -0.86259 10 O -0.02445 0.04888 0.05699 11 O 0.02131 0.04920 0.05329 12 O 0.00889 -0.03788 0.06885 13 O -0.06404 -0.05049 -0.03695 14 O 0.00043 -0.01164 -0.32989 15 O 0.00028 0.00908 0.53955 16 O -0.44801 -0.00283 -0.67993 17 O 0.44800 -0.00281 -0.68041 18 O -0.00005 0.06945 -0.06128 19 O 0.00367 -0.13829 0.53427 20 O -0.02362 -0.00060 -0.00644 21 O 0.02376 -0.00114 -0.00642 22 O 0.00416 -0.03657 0.06754 23 O -0.00264 -0.00108 0.10309 24 O -0.00383 0.00554 -0.01672 25 O 0.00313 0.00537 -0.01554 26 O -0.00945 0.03575 -0.02910 27 O 0.00107 0.01722 0.00258 28 O 0.00464 0.01979 0.00168 29 O 0.00042 0.00400 -0.32984 30 O 0.00024 -0.01886 0.54480 31 O -0.45456 -0.00725 -0.66980 32 O 0.45462 -0.00736 -0.66993 33 O -0.00076 -0.10356 -0.02829 34 O 0.00282 0.03993 0.67675 35 O -0.00902 0.00846 -0.03444 36 O 0.00907 0.00909 -0.03439 37 O -0.00006 0.00318 0.03820 38 O 0.00229 -0.04171 0.05121 39 O 0.00226 -0.01505 0.01415 40 O 0.00030 -0.01738 0.00695 41 O -0.03469 -0.18509 0.03893 42 O -0.08281 0.07404 -0.16881 43 O 0.10820 0.06236 -0.08115 44 O 0.00013 0.00087 1.39737 45 O -0.00008 0.00651 1.40128 46 O 0.00021 -0.00938 1.36603 47 Ru 0.00013 0.00014 1.73344 48 Ru 0.00055 -0.00955 -2.36162 49 Ru -0.00117 0.03140 0.28315 50 Ru -0.00228 0.00161 -0.38949 51 Ru -0.00126 0.01854 0.10905 52 Ru -0.00336 0.14424 -0.19774 53 Ru -0.00487 0.00543 0.23423 54 Ru 0.00061 -0.04115 0.10833 55 Ru 0.00013 -0.01216 1.71154 56 Ru -0.00009 0.04660 -2.34370 57 Ru -0.00083 -0.05919 0.12727 58 Ru -0.00064 0.06966 -0.37783 59 Ru -0.00164 0.00342 0.03949 60 Ru 0.00043 -0.03395 0.03996 61 Ru 0.00731 0.04473 0.07373 62 Ru -0.00009 0.01390 1.70521 63 Ru -0.00025 -0.03156 -2.33736 64 Ru -0.00113 0.03850 0.19924 65 Ru -0.00148 -0.03377 -0.35167 66 Ru 0.00160 0.01831 0.02117 67 Ru -0.00052 -0.09544 -0.19119 68 Ru 0.00295 -0.01767 0.13449 69 O 0.00700 0.11026 0.03491 70 Ni 0.00692 0.04839 0.05890 71 Ni 0.00350 -0.01141 -0.11860 72 O 0.06202 -0.05949 -0.03868 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 O ORu O O Ru RuO 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 3.197612 -0.004829 20.168589 ( 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 -0.004881 0.009479 23.378021 ( 0.0000, 0.0000, 0.0000) 9 O 3.200466 0.008644 22.697581 ( 0.0000, 0.0000, 0.0000) 10 O 1.247981 1.542311 21.411588 ( 0.0000, 0.0000, 0.0000) 11 O 5.147806 1.542265 21.408881 ( 0.0000, 0.0000, 0.0000) 12 O 0.001936 0.005408 25.763922 ( 0.0000, 0.0000, 0.0000) 13 O 4.414396 1.567161 24.707138 ( 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 3.197615 3.100257 20.165282 ( 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 -0.005456 3.050574 23.333547 ( 0.0000, 0.0000, 0.0000) 23 O 3.199651 3.110188 22.731850 ( 0.0000, 0.0000, 0.0000) 24 O 1.249908 4.653482 21.417959 ( 0.0000, 0.0000, 0.0000) 25 O 5.145940 4.653931 21.416501 ( 0.0000, 0.0000, 0.0000) 26 O 0.003909 3.054185 25.841330 ( 0.0000, 0.0000, 0.0000) 27 O 4.409523 4.694518 24.711641 ( 0.0000, 0.0000, 0.0000) 28 O 1.983160 4.694896 24.705316 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197204 6.221316 20.171084 ( 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 -0.002561 6.231972 23.374642 ( 0.0000, 0.0000, 0.0000) 38 O 3.199309 6.207404 22.572818 ( 0.0000, 0.0000, 0.0000) 39 O 1.236836 7.777427 21.418263 ( 0.0000, 0.0000, 0.0000) 40 O 5.159044 7.777072 21.416598 ( 0.0000, 0.0000, 0.0000) 41 O 0.008136 6.306149 25.938400 ( 0.0000, 0.0000, 0.0000) 42 O 4.422766 7.765324 24.738540 ( 0.0000, 0.0000, 0.0000) 43 O 1.971198 7.766205 24.722607 ( 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 -0.000034 -0.000579 21.418486 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198408 1.581127 21.468479 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197250 -0.011233 24.542502 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000960 1.599786 24.693130 ( 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 0.000009 3.108295 21.434226 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198059 4.628437 21.448826 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195108 3.206122 24.966492 ( 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 0.000134 6.211297 21.452866 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198247 7.767928 21.423869 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000099 7.679215 24.775824 ( 0.0000, 0.0000, 0.0000) 69 O 3.182832 3.053228 26.644282 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196965 6.213648 24.519199 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000540 4.628535 24.667806 ( 0.0000, 0.0000, 1.1000) 72 O 1.979277 1.566554 24.690584 ( 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 08:42:31 -2.16 +inf -519.958188 3 1 -0.0003 iter: 2 08:43:29 -1.58 -1.78 -580.579940 36 1 -0.0005 iter: 3 08:44:28 -1.86 -1.30 -517.878851 36 1 -0.0005 iter: 4 08:45:27 -2.54 -2.07 -516.772523 3 1 -0.0007 iter: 5 08:46:25 -2.64 -2.44 -516.662743 3 1 -0.0013 iter: 6 08:47:24 -3.82 -2.45 -516.528305 3 1 -0.0011 iter: 7 08:48:22 -4.17 -2.96 -516.506297 3 1 -0.0017 iter: 8 08:49:21 -4.60 -3.30 -516.505397 3 1 -0.0008 iter: 9 08:50:20 -4.87 -3.33 -516.501617 3 1 +0.0001 iter: 10 08:51:18 -5.26 -3.32 -516.502857 2 1 +0.0001 iter: 11 08:52:17 -5.30 -3.41 -516.500368 3 1 +0.0001 iter: 12 08:53:16 -5.24 -3.51 -516.500619 2 1 +0.0003 iter: 13 08:54:14 -5.57 -3.58 -516.499821 2 1 +0.0004 iter: 14 08:55:13 -5.90 -3.60 -516.501033 2 1 +0.0004 iter: 15 08:56:11 -6.18 -3.62 -516.500246 2 1 +0.0005 iter: 16 08:57:10 -6.08 -3.72 -516.500516 2 1 +0.0003 iter: 17 08:58:10 -5.90 -3.76 -516.499893 2 1 +0.0004 iter: 18 08:59:09 -5.94 -3.83 -516.500671 2 1 +0.0006 iter: 19 09:00:09 -6.01 -3.82 -516.499744 2 1 +0.0006 iter: 20 09:01:08 -5.88 -3.96 -516.499889 2 1 +0.0006 iter: 21 09:02:07 -6.10 -4.04 -516.499533 2 1 +0.0008 Converged after 21 iterations. Dipole moment: (-59.646072, -45.183486, -0.194664) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000536) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 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, -0.000001) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, 0.000012) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000018) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000034) 27 O ( 0.000000, 0.000000, 0.000007) 28 O ( 0.000000, 0.000000, 0.000007) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000019) 38 O ( 0.000000, 0.000000, 0.000006) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, 0.000034) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000006) 45 O ( 0.000000, 0.000000, 0.000006) 46 O ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000034) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000004) 51 Ru ( 0.000000, 0.000000, 0.000058) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, -0.000071) 54 Ru ( 0.000000, 0.000000, -0.000088) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, 0.000019) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000007) 59 Ru ( 0.000000, 0.000000, -0.000026) 60 Ru ( 0.000000, 0.000000, 0.000006) 61 Ru ( 0.000000, 0.000000, 0.000008) 62 Ru ( 0.000000, 0.000000, 0.000005) 63 Ru ( 0.000000, 0.000000, 0.000010) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, -0.000044) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000111) 69 O ( 0.000000, 0.000000, -0.000003) 70 Ni ( 0.000000, 0.000000, 0.000107) 71 Ni ( 0.000000, 0.000000, 0.000278) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.554571 Potential: -539.292801 External: +0.000000 XC: -381.918245 Entropy (-ST): -0.489987 Local: +23.401936 -------------------------- Free energy: -516.744527 Extrapolated: -516.499533 Dipole-layer corrected work functions: 5.692354, 6.282947 eV Spin contamination: 0.000344 electrons Fermi level: -5.98765 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05102 0.26009 -6.05099 0.26007 0 338 -5.98739 0.16623 -5.98737 0.16621 0 339 -5.96309 0.12653 -5.96303 0.12644 0 340 -5.91942 0.06784 -5.91942 0.06783 1 337 -6.01121 0.20522 -6.01116 0.20515 1 338 -6.00106 0.18888 -6.00104 0.18885 1 339 -5.97424 0.14446 -5.97421 0.14440 1 340 -5.95534 0.11462 -5.95531 0.11458 No gap Forces in eV/Ang: 0 O 0.00021 -0.00935 -0.31345 1 O 0.00016 -0.00279 0.56128 2 O -0.46782 0.01082 -0.67591 3 O 0.46726 0.01077 -0.67578 4 O -0.00034 0.03013 -0.09234 5 O 0.00533 -0.00746 0.23358 6 O 0.03473 -0.01819 -0.04864 7 O -0.03481 -0.01834 -0.04755 8 O 0.01384 -0.02297 0.05868 9 O -0.00366 -0.01490 -0.58177 10 O -0.02020 0.05527 0.04047 11 O 0.01849 0.05545 0.03923 12 O 0.01192 -0.03676 0.08647 13 O -0.03877 -0.03016 -0.07521 14 O 0.00040 -0.01219 -0.32882 15 O 0.00023 0.00559 0.54172 16 O -0.45257 -0.00289 -0.67631 17 O 0.45260 -0.00289 -0.67676 18 O -0.00037 0.09124 -0.08171 19 O 0.00355 -0.13715 0.53945 20 O -0.02004 0.00005 -0.01324 21 O 0.02007 -0.00047 -0.01331 22 O 0.00220 -0.03482 0.07090 23 O 0.00005 0.00391 0.08581 24 O -0.01402 0.00195 -0.00357 25 O 0.01332 0.00162 -0.00289 26 O 0.00319 0.01423 -0.02238 27 O -0.01141 -0.00549 0.01881 28 O 0.01305 -0.00170 0.01461 29 O 0.00037 0.00511 -0.32962 30 O 0.00034 -0.01599 0.54396 31 O -0.45918 -0.00798 -0.66556 32 O 0.45922 -0.00804 -0.66569 33 O -0.00117 -0.11982 -0.04275 34 O 0.00304 0.04303 0.67820 35 O -0.01263 0.00835 -0.03230 36 O 0.01265 0.00892 -0.03224 37 O 0.00167 -0.00835 0.05856 38 O 0.00011 -0.04766 0.00475 39 O 0.00646 -0.02463 -0.00383 40 O -0.00394 -0.02698 -0.01071 41 O -0.02813 -0.14538 0.01132 42 O -0.04739 0.07004 -0.17811 43 O 0.07273 0.06520 -0.08796 44 O 0.00011 0.00098 1.38978 45 O -0.00003 0.00697 1.39466 46 O 0.00016 -0.00967 1.35967 47 Ru 0.00014 0.00063 1.74473 48 Ru 0.00060 -0.01202 -2.37548 49 Ru -0.00097 0.03702 0.27367 50 Ru -0.00222 0.00159 -0.38330 51 Ru -0.00116 0.01971 0.12388 52 Ru -0.00374 0.09662 -0.19173 53 Ru 0.00144 -0.00387 0.39070 54 Ru 0.00084 -0.06347 0.08249 55 Ru 0.00014 -0.01294 1.72235 56 Ru -0.00018 0.04837 -2.36050 57 Ru -0.00062 -0.05060 0.10185 58 Ru -0.00034 0.06671 -0.37717 59 Ru -0.00152 -0.01014 0.02484 60 Ru 0.00042 -0.03032 0.02961 61 Ru 0.00373 0.02292 0.03868 62 Ru -0.00009 0.01435 1.71635 63 Ru -0.00023 -0.02970 -2.34855 64 Ru -0.00134 0.02608 0.18204 65 Ru -0.00150 -0.03223 -0.34976 66 Ru 0.00095 0.01270 0.01654 67 Ru -0.00019 -0.05574 -0.18978 68 Ru 0.00256 0.01163 0.10675 69 O -0.00262 0.09261 0.06027 70 Ni 0.00633 0.04262 0.05735 71 Ni 0.00196 -0.01072 -0.07431 72 O 0.03705 -0.03620 -0.04851 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 O ORu O O Ru RuO 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 3.197650 -0.003782 20.165932 ( 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 -0.004604 0.009673 23.383191 ( 0.0000, 0.0000, 0.0000) 9 O 3.200185 0.008805 22.664731 ( 0.0000, 0.0000, 0.0000) 10 O 1.246193 1.545176 21.415244 ( 0.0000, 0.0000, 0.0000) 11 O 5.149439 1.545168 21.412383 ( 0.0000, 0.0000, 0.0000) 12 O 0.002505 0.002571 25.769474 ( 0.0000, 0.0000, 0.0000) 13 O 4.412496 1.563073 24.709937 ( 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 3.197614 3.103111 20.162283 ( 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 -0.005571 3.053466 23.337358 ( 0.0000, 0.0000, 0.0000) 23 O 3.199464 3.110188 22.738561 ( 0.0000, 0.0000, 0.0000) 24 O 1.250382 4.653723 21.416984 ( 0.0000, 0.0000, 0.0000) 25 O 5.145434 4.654163 21.415651 ( 0.0000, 0.0000, 0.0000) 26 O 0.003746 3.060415 25.838400 ( 0.0000, 0.0000, 0.0000) 27 O 4.408318 4.696781 24.711882 ( 0.0000, 0.0000, 0.0000) 28 O 1.984907 4.697343 24.705584 ( 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 3.197165 6.216966 20.170046 ( 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 -0.002407 6.229217 23.376516 ( 0.0000, 0.0000, 0.0000) 38 O 3.199434 6.204426 22.575093 ( 0.0000, 0.0000, 0.0000) 39 O 1.237209 7.776411 21.419094 ( 0.0000, 0.0000, 0.0000) 40 O 5.158825 7.775896 21.416828 ( 0.0000, 0.0000, 0.0000) 41 O 0.006408 6.292992 25.939501 ( 0.0000, 0.0000, 0.0000) 42 O 4.421587 7.768830 24.735053 ( 0.0000, 0.0000, 0.0000) 43 O 1.973533 7.768736 24.724368 ( 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 -0.000116 0.000329 21.423554 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198241 1.589417 21.459890 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197328 -0.010533 24.523831 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000927 1.596781 24.698477 ( 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 -0.000078 3.109712 21.436570 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198055 4.626795 21.451122 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195486 3.208786 24.969249 ( 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 0.000207 6.211462 21.453749 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198263 7.761081 21.413374 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000251 7.676406 24.784208 ( 0.0000, 0.0000, 0.0000) 69 O 3.183294 3.059722 26.648011 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197266 6.215828 24.523977 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000295 4.627983 24.660807 ( 0.0000, 0.0000, 1.1000) 72 O 1.981137 1.562519 24.694375 ( 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 09:04:32 -2.09 +inf -517.469387 3 1 +0.0004 iter: 2 09:05:31 -2.22 -2.14 -531.470038 3 1 +0.0003 iter: 3 09:06:30 -2.54 -1.51 -516.540409 3 1 +0.0008 iter: 4 09:07:29 -3.40 -2.97 -516.531565 3 1 +0.0010 iter: 5 09:08:28 -3.76 -3.11 -516.529030 2 1 +0.0008 iter: 6 09:09:27 -4.62 -3.26 -516.527002 3 1 +0.0009 iter: 7 09:10:27 -4.60 -3.11 -516.526696 2 1 +0.0009 iter: 8 09:11:26 -4.84 -3.32 -516.524011 3 1 +0.0012 iter: 9 09:12:26 -4.83 -3.43 -516.523064 3 1 +0.0006 iter: 10 09:13:25 -5.16 -3.50 -516.521727 2 1 +0.0002 iter: 11 09:14:24 -5.70 -3.34 -516.523922 2 1 -0.0002 iter: 12 09:15:23 -5.75 -3.47 -516.522683 2 1 -0.0002 iter: 13 09:16:22 -5.49 -3.61 -516.522642 2 1 -0.0002 iter: 14 09:17:20 -5.42 -3.65 -516.521340 2 1 -0.0002 iter: 15 09:18:19 -5.89 -3.58 -516.522795 2 1 -0.0002 iter: 16 09:19:18 -5.62 -3.69 -516.521771 2 1 -0.0002 iter: 17 09:20:17 -5.40 -3.86 -516.521671 2 1 -0.0002 iter: 18 09:21:17 -5.69 -3.91 -516.521261 2 1 -0.0003 iter: 19 09:22:16 -6.26 -3.83 -516.523213 2 1 -0.0002 iter: 20 09:23:16 -6.27 -3.70 -516.521811 2 1 -0.0002 iter: 21 09:24:15 -6.29 -4.02 -516.521851 2 1 -0.0002 Converged after 21 iterations. Dipole moment: (-59.603772, -45.180518, -0.198021) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000171) 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, -0.000000) 12 O ( 0.000000, 0.000000, -0.000007) 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, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000018) 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, 0.000010) 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, 0.000001) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000012) 38 O ( 0.000000, 0.000000, -0.000004) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000025) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000007) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, -0.000027) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, -0.000009) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000003) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000005) 66 Ru ( 0.000000, 0.000000, -0.000027) 67 Ru ( 0.000000, 0.000000, -0.000009) 68 Ru ( 0.000000, 0.000000, 0.000056) 69 O ( 0.000000, 0.000000, -0.000002) 70 Ni ( 0.000000, 0.000000, 0.000011) 71 Ni ( 0.000000, 0.000000, -0.000123) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.816905 Potential: -538.707166 External: +0.000000 XC: -381.788571 Entropy (-ST): -0.489239 Local: +23.401600 -------------------------- Free energy: -516.766471 Extrapolated: -516.521851 Dipole-layer corrected work functions: 5.693226, 6.294004 eV Spin contamination: 0.000165 electrons Fermi level: -5.99361 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05722 0.26036 -6.05722 0.26037 0 338 -5.99295 0.16556 -5.99295 0.16557 0 339 -5.96841 0.12553 -5.96844 0.12557 0 340 -5.92466 0.06705 -5.92466 0.06705 1 337 -6.01661 0.20433 -6.01662 0.20434 1 338 -6.00775 0.19008 -6.00776 0.19009 1 339 -5.98093 0.14563 -5.98094 0.14565 1 340 -5.96143 0.11480 -5.96143 0.11481 No gap Forces in eV/Ang: 0 O 0.00019 -0.00927 -0.32165 1 O 0.00010 -0.00666 0.55069 2 O -0.46626 0.01162 -0.68069 3 O 0.46572 0.01164 -0.68057 4 O -0.00087 0.03632 -0.10258 5 O 0.00531 -0.00166 0.29518 6 O 0.03591 -0.01794 -0.04703 7 O -0.03596 -0.01814 -0.04596 8 O 0.02401 -0.05070 0.01787 9 O 0.00155 -0.03670 0.01866 10 O 0.00642 0.03923 -0.00816 11 O -0.00697 0.03833 -0.00029 12 O 0.01101 -0.02633 0.12387 13 O -0.01278 0.02418 -0.10984 14 O 0.00043 -0.01352 -0.33309 15 O 0.00019 0.00110 0.54516 16 O -0.45089 -0.00314 -0.68172 17 O 0.45099 -0.00318 -0.68207 18 O -0.00050 0.12241 -0.08619 19 O 0.00335 -0.13790 0.56243 20 O -0.01047 0.00190 -0.02074 21 O 0.01032 0.00142 -0.02103 22 O 0.00131 -0.07255 0.05665 23 O 0.00074 -0.00151 0.03035 24 O -0.02413 -0.00326 0.01747 25 O 0.02382 -0.00275 0.01682 26 O 0.00697 -0.02903 -0.01090 27 O 0.01136 -0.01102 0.02869 28 O -0.01373 -0.01251 0.01896 29 O 0.00029 0.00708 -0.33395 30 O 0.00045 -0.01200 0.54300 31 O -0.45755 -0.00872 -0.66999 32 O 0.45756 -0.00871 -0.67008 33 O -0.00082 -0.14184 -0.07115 34 O 0.00340 0.04707 0.69040 35 O -0.01543 0.00627 -0.02567 36 O 0.01535 0.00672 -0.02557 37 O 0.00454 0.03372 0.05547 38 O -0.00567 -0.01303 -0.01382 39 O 0.00193 -0.01584 -0.02375 40 O -0.00156 -0.01638 -0.02652 41 O -0.00973 -0.03766 -0.04817 42 O -0.00121 0.04742 -0.14866 43 O 0.01618 0.05194 -0.10308 44 O 0.00010 0.00076 1.39985 45 O 0.00005 0.00817 1.40577 46 O 0.00007 -0.01069 1.37021 47 Ru 0.00015 0.00110 1.73101 48 Ru 0.00064 -0.01518 -2.37237 49 Ru -0.00071 0.04680 0.25363 50 Ru -0.00207 -0.00179 -0.36207 51 Ru -0.00042 0.00557 0.11456 52 Ru -0.00338 0.05263 -0.14804 53 Ru 0.00283 -0.01618 0.17738 54 Ru 0.00158 -0.02997 0.09047 55 Ru 0.00013 -0.01364 1.70812 56 Ru -0.00031 0.04968 -2.36252 57 Ru -0.00032 -0.03268 0.06466 58 Ru 0.00003 0.06341 -0.36378 59 Ru -0.00088 -0.01052 0.02405 60 Ru -0.00003 -0.04485 0.02868 61 Ru -0.00004 -0.02085 0.05156 62 Ru -0.00009 0.01491 1.70228 63 Ru -0.00024 -0.02579 -2.34391 64 Ru -0.00165 0.00166 0.16363 65 Ru -0.00141 -0.02885 -0.33361 66 Ru 0.00076 0.00726 0.02367 67 Ru 0.00005 0.00860 -0.14319 68 Ru 0.00481 -0.02606 0.09041 69 O -0.00908 0.05873 0.00238 70 Ni 0.00524 0.04372 0.03281 71 Ni 0.00020 -0.00703 -0.01095 72 O 0.00589 0.02426 -0.06968 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 O ORu O O Ru RuO 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 3.197643 -0.002925 20.163603 ( 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 -0.004122 0.008860 23.384605 ( 0.0000, 0.0000, 0.0000) 9 O 3.200192 0.008149 22.658048 ( 0.0000, 0.0000, 0.0000) 10 O 1.245937 1.546424 21.415796 ( 0.0000, 0.0000, 0.0000) 11 O 5.149654 1.546411 21.413042 ( 0.0000, 0.0000, 0.0000) 12 O 0.002812 0.001555 25.772823 ( 0.0000, 0.0000, 0.0000) 13 O 4.411900 1.562630 24.708817 ( 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 3.197606 3.105754 20.160130 ( 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 -0.005548 3.052723 23.339037 ( 0.0000, 0.0000, 0.0000) 23 O 3.199439 3.110172 22.740299 ( 0.0000, 0.0000, 0.0000) 24 O 1.250078 4.653707 21.417088 ( 0.0000, 0.0000, 0.0000) 25 O 5.145728 4.654153 21.415767 ( 0.0000, 0.0000, 0.0000) 26 O 0.003832 3.061168 25.837743 ( 0.0000, 0.0000, 0.0000) 27 O 4.408234 4.697130 24.712427 ( 0.0000, 0.0000, 0.0000) 28 O 1.985047 4.697709 24.705946 ( 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 3.197143 6.213688 20.168508 ( 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 -0.002306 6.229289 23.377865 ( 0.0000, 0.0000, 0.0000) 38 O 3.199361 6.203623 22.575290 ( 0.0000, 0.0000, 0.0000) 39 O 1.237306 7.775961 21.418823 ( 0.0000, 0.0000, 0.0000) 40 O 5.158765 7.775404 21.416385 ( 0.0000, 0.0000, 0.0000) 41 O 0.005901 6.289674 25.938999 ( 0.0000, 0.0000, 0.0000) 42 O 4.421479 7.770340 24.731898 ( 0.0000, 0.0000, 0.0000) 43 O 1.974154 7.770142 24.723013 ( 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 -0.000140 0.000564 21.426563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198147 1.592158 21.455851 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197396 -0.010434 24.523032 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000903 1.595709 24.700866 ( 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 -0.000112 3.109902 21.437590 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198052 4.625721 21.452204 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195567 3.208758 24.970501 ( 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 6.211558 21.454410 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198265 7.759614 21.408986 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000354 7.675316 24.787243 ( 0.0000, 0.0000, 0.0000) 69 O 3.183222 3.062015 26.648959 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197415 6.217030 24.525530 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000242 4.627757 24.659161 ( 0.0000, 0.0000, 1.1000) 72 O 1.981601 1.562061 24.694056 ( 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 09:26:40 -3.10 +inf -516.576572 2 1 -0.0002 iter: 2 09:27:39 -3.27 -2.68 -517.766665 3 1 -0.0001 iter: 3 09:28:38 -3.53 -2.08 -516.535215 3 1 -0.0002 iter: 4 09:29:38 -4.25 -3.32 -516.530205 2 1 -0.0003 iter: 5 09:30:37 -4.80 -3.58 -516.529485 2 1 -0.0003 iter: 6 09:31:36 -5.14 -3.66 -516.528230 2 1 -0.0002 iter: 7 09:32:36 -5.74 -3.73 -516.530211 2 1 -0.0002 iter: 8 09:33:36 -5.75 -3.58 -516.527619 2 1 -0.0002 iter: 9 09:34:35 -5.90 -3.73 -516.528048 2 1 -0.0003 iter: 10 09:35:34 -6.13 -3.94 -516.528013 2 1 -0.0002 iter: 11 09:36:33 -6.41 -3.99 -516.528528 2 1 -0.0002 iter: 12 09:37:33 -6.88 -3.94 -516.527903 2 1 -0.0001 iter: 13 09:38:32 -6.61 -4.02 -516.528187 2 1 -0.0001 Converged after 13 iterations. Dipole moment: (-59.637253, -45.072978, -0.196734) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000054) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 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, -0.000007) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000010) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 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, -0.000009) 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, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, 0.000002) 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, 0.000013) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000017) 54 Ru ( 0.000000, 0.000000, 0.000017) 55 Ru ( 0.000000, 0.000000, -0.000005) 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, -0.000012) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, -0.000026) 67 Ru ( 0.000000, 0.000000, -0.000007) 68 Ru ( 0.000000, 0.000000, 0.000047) 69 O ( 0.000000, 0.000000, -0.000002) 70 Ni ( 0.000000, 0.000000, -0.000066) 71 Ni ( 0.000000, 0.000000, -0.000027) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.455179 Potential: -538.432283 External: +0.000000 XC: -381.714423 Entropy (-ST): -0.488704 Local: +23.407692 -------------------------- Free energy: -516.772539 Extrapolated: -516.528187 Dipole-layer corrected work functions: 5.696058, 6.292933 eV Spin contamination: 0.000173 electrons Fermi level: -5.99450 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05815 0.26042 -6.05815 0.26042 0 338 -5.99434 0.16640 -5.99434 0.16640 0 339 -5.96924 0.12544 -5.96925 0.12546 0 340 -5.92518 0.06667 -5.92517 0.06666 1 337 -6.01710 0.20371 -6.01711 0.20373 1 338 -6.00892 0.19054 -6.00892 0.19054 1 339 -5.98209 0.14609 -5.98209 0.14610 1 340 -5.96234 0.11484 -5.96234 0.11485 No gap Forces in eV/Ang: 0 O 0.00019 -0.00992 -0.31900 1 O 0.00004 -0.00757 0.53618 2 O -0.46292 0.01153 -0.69050 3 O 0.46241 0.01156 -0.69039 4 O -0.00065 0.04903 -0.15731 5 O 0.00486 0.00038 0.24214 6 O 0.04009 -0.01723 -0.05509 7 O -0.04015 -0.01737 -0.05431 8 O 0.02938 -0.01870 0.02522 9 O -0.00456 -0.03878 -0.31284 10 O -0.01702 0.06476 0.02141 11 O 0.01776 0.06411 0.03184 12 O 0.00999 -0.04624 0.16951 13 O -0.02166 -0.04427 -0.06754 14 O 0.00023 -0.01006 -0.33506 15 O 0.00011 -0.00212 0.54044 16 O -0.44830 -0.00332 -0.69142 17 O 0.44841 -0.00337 -0.69175 18 O -0.00025 0.10537 -0.09477 19 O 0.00322 -0.13464 0.54365 20 O -0.00434 0.00184 -0.03509 21 O 0.00417 0.00139 -0.03538 22 O 0.00243 0.06586 0.10507 23 O -0.00149 0.04567 0.07427 24 O -0.03061 -0.00184 0.02896 25 O 0.03000 -0.00253 0.02995 26 O 0.00605 0.03334 -0.03643 27 O -0.03352 -0.00764 0.04165 28 O 0.03328 -0.00660 0.03075 29 O 0.00021 0.00513 -0.33743 30 O 0.00049 -0.00940 0.53774 31 O -0.45420 -0.00847 -0.67951 32 O 0.45422 -0.00846 -0.67960 33 O 0.00014 -0.13304 -0.07175 34 O 0.00330 0.04634 0.68306 35 O -0.01158 0.00610 -0.03062 36 O 0.01155 0.00646 -0.03090 37 O 0.00636 -0.08468 0.08504 38 O -0.00289 -0.08684 -0.06185 39 O 0.02157 -0.03605 -0.02689 40 O -0.01849 -0.03761 -0.03073 41 O -0.01579 -0.17610 -0.06660 42 O -0.01603 0.05506 -0.12560 43 O 0.04608 0.05384 -0.06082 44 O 0.00011 0.00068 1.39828 45 O 0.00003 0.00793 1.40495 46 O 0.00013 -0.01109 1.36986 47 Ru 0.00017 0.00095 1.70791 48 Ru 0.00060 -0.01567 -2.37831 49 Ru -0.00042 0.05122 0.23479 50 Ru -0.00192 -0.01165 -0.36321 51 Ru 0.00088 0.02382 0.09310 52 Ru -0.00169 -0.11955 -0.05022 53 Ru 0.00665 -0.00108 0.23732 54 Ru 0.00419 -0.04465 0.04487 55 Ru 0.00015 -0.01299 1.68684 56 Ru -0.00029 0.05014 -2.36972 57 Ru -0.00018 -0.02530 0.04480 58 Ru 0.00009 0.06131 -0.36259 59 Ru -0.00085 -0.01628 0.01659 60 Ru 0.00024 0.01181 -0.00189 61 Ru -0.00113 0.02776 -0.00383 62 Ru -0.00010 0.01443 1.68078 63 Ru -0.00021 -0.02512 -2.34960 64 Ru -0.00158 -0.00667 0.14440 65 Ru -0.00156 -0.01590 -0.33259 66 Ru -0.00156 -0.01516 0.00876 67 Ru 0.00113 0.12278 -0.05631 68 Ru -0.00250 0.04520 0.00949 69 O -0.00721 0.09817 0.04884 70 Ni 0.00486 0.01602 0.02716 71 Ni -0.00105 -0.01119 0.00740 72 O 0.01609 -0.04714 -0.02473 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 O ORu O O Ru RuO 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 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 3.197556 0.003764 20.145657 ( 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 -0.000156 0.000862 23.393794 ( 0.0000, 0.0000, 0.0000) 9 O 3.200562 0.002317 22.623015 ( 0.0000, 0.0000, 0.0000) 10 O 1.245221 1.555208 21.417816 ( 0.0000, 0.0000, 0.0000) 11 O 5.150074 1.555124 21.416009 ( 0.0000, 0.0000, 0.0000) 12 O 0.005211 -0.005166 25.797676 ( 0.0000, 0.0000, 0.0000) 13 O 4.407849 1.562715 24.695811 ( 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 3.197528 3.127711 20.142962 ( 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 -0.005246 3.040874 23.350451 ( 0.0000, 0.0000, 0.0000) 23 O 3.199399 3.109043 22.750457 ( 0.0000, 0.0000, 0.0000) 24 O 1.247162 4.653395 21.418324 ( 0.0000, 0.0000, 0.0000) 25 O 5.148572 4.653915 21.416991 ( 0.0000, 0.0000, 0.0000) 26 O 0.004745 3.062168 25.834584 ( 0.0000, 0.0000, 0.0000) 27 O 4.409125 4.698511 24.716844 ( 0.0000, 0.0000, 0.0000) 28 O 1.984210 4.699114 24.708739 ( 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 3.196953 6.187166 20.155503 ( 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 -0.001581 6.234335 23.388142 ( 0.0000, 0.0000, 0.0000) 38 O 3.198597 6.199881 22.576515 ( 0.0000, 0.0000, 0.0000) 39 O 1.237501 7.773000 21.415950 ( 0.0000, 0.0000, 0.0000) 40 O 5.158747 7.772193 21.412392 ( 0.0000, 0.0000, 0.0000) 41 O 0.002560 6.271621 25.934704 ( 0.0000, 0.0000, 0.0000) 42 O 4.421280 7.781498 24.704870 ( 0.0000, 0.0000, 0.0000) 43 O 1.977932 7.781146 24.708383 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000337 0.001733 21.450738 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197376 1.615099 21.423093 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197858 -0.010158 24.532288 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000786 1.588211 24.719246 ( 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 -0.000367 3.110668 21.445301 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198028 4.616119 21.461046 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196081 3.205670 24.980681 ( 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 0.000485 6.212845 21.460049 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198242 7.748223 21.374740 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001307 7.666428 24.810216 ( 0.0000, 0.0000, 0.0000) 69 O 3.182215 3.077342 26.654481 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198561 6.226920 24.536373 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000092 4.626179 24.648498 ( 0.0000, 0.0000, 1.1000) 72 O 1.984505 1.561951 24.687349 ( 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 09:40:48 -1.37 +inf -519.104838 3 1 -0.0002 iter: 2 09:41:47 -1.56 -1.83 -561.779132 3 1 -0.0004 iter: 3 09:42:46 -1.92 -1.34 -517.315444 4 1 -0.0002 iter: 4 09:43:46 -2.59 -2.16 -516.635097 3 1 -0.0002 iter: 5 09:44:45 -2.90 -2.53 -516.537455 3 1 -0.0003 iter: 6 09:45:45 -3.90 -2.70 -516.539338 2 1 -0.0003 iter: 7 09:46:45 -3.70 -2.75 -516.520226 3 1 -0.0004 iter: 8 09:47:43 -3.94 -2.72 -516.498011 3 1 -0.0004 iter: 9 09:48:43 -4.19 -3.04 -516.493989 2 1 -0.0005 iter: 10 09:49:42 -4.58 -3.08 -516.496251 3 1 -0.0003 iter: 11 09:50:40 -5.13 -3.10 -516.493270 2 1 -0.0001 iter: 12 09:51:39 -5.29 -3.17 -516.495383 2 1 -0.0002 iter: 13 09:52:39 -5.01 -3.14 -516.492765 2 1 -0.0001 iter: 14 09:53:38 -4.87 -3.27 -516.493575 2 1 +0.0000 iter: 15 09:54:37 -4.86 -3.27 -516.491058 2 1 +0.0001 iter: 16 09:55:36 -5.02 -3.28 -516.491467 2 1 +0.0001 iter: 17 09:56:35 -5.08 -3.50 -516.490428 2 1 +0.0001 iter: 18 09:57:33 -5.01 -3.51 -516.490636 2 1 +0.0001 iter: 19 09:58:32 -5.29 -3.62 -516.490188 2 1 +0.0001 iter: 20 09:59:31 -5.64 -3.48 -516.491198 2 1 +0.0000 iter: 21 10:00:30 -5.86 -3.64 -516.490625 2 1 +0.0000 iter: 22 10:01:29 -5.84 -3.65 -516.490867 2 1 +0.0000 iter: 23 10:02:27 -6.03 -3.69 -516.490507 2 1 -0.0000 iter: 24 10:03:26 -6.47 -3.66 -516.491003 2 1 -0.0000 iter: 25 10:04:26 -6.51 -3.71 -516.490566 2 1 -0.0000 iter: 26 10:05:25 -6.27 -3.71 -516.490704 2 1 -0.0001 iter: 27 10:06:23 -6.23 -3.77 -516.490415 2 1 +0.0000 iter: 28 10:07:23 -6.22 -3.76 -516.490996 2 1 +0.0000 iter: 29 10:08:22 -6.25 -3.79 -516.490535 2 1 +0.0000 iter: 30 10:09:21 -6.03 -3.88 -516.490795 2 1 -0.0000 iter: 31 10:10:21 -5.84 -3.87 -516.490478 2 1 -0.0000 iter: 32 10:11:20 -6.05 -3.97 -516.490861 2 1 -0.0000 iter: 33 10:12:18 -6.22 -3.87 -516.490347 2 1 +0.0000 iter: 34 10:13:18 -6.35 -3.98 -516.490537 2 1 +0.0001 iter: 35 10:14:17 -6.50 -3.95 -516.490383 2 1 +0.0001 iter: 36 10:15:17 -6.57 -3.97 -516.490586 2 1 +0.0001 iter: 37 10:16:16 -6.90 -3.93 -516.490374 2 1 +0.0001 iter: 38 10:17:15 -7.05 -3.97 -516.490537 2 1 +0.0001 iter: 39 10:18:13 -7.02 -3.95 -516.490441 2 1 +0.0001 iter: 40 10:19:13 -7.13 -3.98 -516.490590 2 1 +0.0001 iter: 41 10:20:12 -7.15 -3.96 -516.490375 1 1 +0.0001 iter: 42 10:21:10 -7.21 -4.01 -516.490501 2 1 +0.0001 Converged after 42 iterations. Dipole moment: (-59.964947, -44.047410, -0.176384) |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, 0.000004) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000001) 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, 0.000001) 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, 0.000004) 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, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000015) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000009) 54 Ru ( 0.000000, 0.000000, 0.000006) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, 0.000002) 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, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000019) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000019) 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: +378.749515 Potential: -536.996753 External: +0.000000 XC: -381.421278 Entropy (-ST): -0.488368 Local: +23.422199 -------------------------- Free energy: -516.734685 Extrapolated: -516.490501 Dipole-layer corrected work functions: 5.696636, 6.231771 eV Spin contamination: 0.000043 electrons Fermi level: -5.96420 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.02578 0.25803 -6.02578 0.25803 0 338 -5.97407 0.18305 -5.97406 0.18305 0 339 -5.93852 0.12478 -5.93852 0.12477 0 340 -5.89838 0.07047 -5.89838 0.07046 1 337 -5.98648 0.20319 -5.98648 0.20318 1 338 -5.97472 0.18413 -5.97472 0.18413 1 339 -5.95234 0.14699 -5.95234 0.14699 1 340 -5.93146 0.11396 -5.93146 0.11396 Gap: 0.022 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 -0.00813 -0.30945 1 O -0.00004 -0.01336 0.48981 2 O -0.45920 0.01299 -0.69299 3 O 0.45897 0.01321 -0.69292 4 O -0.00132 0.00703 0.05473 5 O 0.00183 0.01292 0.38143 6 O 0.05234 -0.01121 -0.05430 7 O -0.05248 -0.01109 -0.05363 8 O -0.00678 0.08200 0.03593 9 O -0.01183 0.12778 0.30620 10 O -0.01172 -0.01687 -0.00899 11 O 0.00684 -0.02143 -0.00183 12 O -0.02341 -0.01315 0.06608 13 O 0.08914 -0.00678 0.09843 14 O 0.00008 -0.01020 -0.33744 15 O 0.00002 -0.02074 0.52236 16 O -0.44759 -0.00371 -0.69455 17 O 0.44781 -0.00390 -0.69453 18 O -0.00124 -0.07094 0.02447 19 O 0.00258 -0.10820 0.59648 20 O 0.03215 0.00752 -0.07062 21 O -0.03292 0.00733 -0.07146 22 O 0.01545 0.19335 -0.06303 23 O -0.01059 0.06398 -0.01227 24 O -0.00213 -0.00438 0.08524 25 O 0.00305 -0.00172 0.08730 26 O 0.00435 0.06986 0.07044 27 O -0.06091 -0.01771 0.04428 28 O 0.07860 -0.01945 0.03855 29 O -0.00016 0.00721 -0.33870 30 O 0.00053 -0.00126 0.51185 31 O -0.45134 -0.00999 -0.67976 32 O 0.45136 -0.00981 -0.67971 33 O 0.00505 0.05256 0.13109 34 O 0.00424 0.02881 0.71685 35 O -0.01416 -0.00119 -0.01745 36 O 0.01387 -0.00145 -0.01815 37 O 0.00871 -0.11953 -0.07977 38 O 0.00021 -0.05016 -0.21486 39 O 0.03802 0.00808 -0.00579 40 O -0.02734 0.00944 0.01215 41 O 0.00757 -0.15216 0.17467 42 O 0.14804 -0.11418 0.14148 43 O -0.15541 -0.11759 0.11152 44 O 0.00005 -0.00010 1.39714 45 O 0.00015 0.00834 1.41139 46 O -0.00016 -0.01622 1.37077 47 Ru 0.00016 0.00208 1.70567 48 Ru 0.00027 -0.02096 -2.38192 49 Ru -0.00045 0.08663 0.12691 50 Ru -0.00046 -0.06258 -0.32589 51 Ru 0.01098 0.01387 -0.06496 52 Ru 0.00799 -0.45733 0.35998 53 Ru -0.00193 0.14571 -0.77701 54 Ru 0.02032 -0.07684 -0.19001 55 Ru 0.00004 -0.01385 1.68675 56 Ru -0.00024 0.06253 -2.38296 57 Ru 0.00016 0.08310 -0.10596 58 Ru 0.00074 0.05973 -0.31303 59 Ru 0.00035 -0.06525 0.03529 60 Ru -0.00276 0.15209 -0.05736 61 Ru -0.02064 0.18656 -0.34841 62 Ru -0.00008 0.01489 1.67995 63 Ru -0.00005 -0.02117 -2.34852 64 Ru -0.00194 -0.11578 0.07250 65 Ru -0.00091 0.03028 -0.29861 66 Ru -0.00420 0.00547 -0.01552 67 Ru -0.00078 0.30155 0.44182 68 Ru -0.00214 0.28198 -0.42813 69 O 0.00827 -0.03156 0.27497 70 Ni -0.00632 -0.11085 -0.17690 71 Ni -0.00449 -0.05245 0.12227 72 O -0.04834 -0.02357 0.05767 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 O ORu O O Ru RuO 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 3.197595 -0.000160 20.156369 ( 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 -0.002500 0.006004 23.387907 ( 0.0000, 0.0000, 0.0000) 9 O 3.200280 0.006250 22.647297 ( 0.0000, 0.0000, 0.0000) 10 O 1.245696 1.549805 21.416304 ( 0.0000, 0.0000, 0.0000) 11 O 5.149777 1.549735 21.414015 ( 0.0000, 0.0000, 0.0000) 12 O 0.003627 -0.001058 25.782996 ( 0.0000, 0.0000, 0.0000) 13 O 4.410791 1.562830 24.703457 ( 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 3.197569 3.114218 20.153420 ( 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 -0.005338 3.049031 23.343359 ( 0.0000, 0.0000, 0.0000) 23 O 3.199387 3.110265 22.743943 ( 0.0000, 0.0000, 0.0000) 24 O 1.248719 4.653538 21.418204 ( 0.0000, 0.0000, 0.0000) 25 O 5.147062 4.654022 21.416880 ( 0.0000, 0.0000, 0.0000) 26 O 0.004249 3.061362 25.836919 ( 0.0000, 0.0000, 0.0000) 27 O 4.408273 4.697258 24.714532 ( 0.0000, 0.0000, 0.0000) 28 O 1.985056 4.697823 24.707344 ( 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 3.197097 6.203369 20.163844 ( 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 -0.001969 6.230548 23.381733 ( 0.0000, 0.0000, 0.0000) 38 O 3.199040 6.201778 22.574247 ( 0.0000, 0.0000, 0.0000) 39 O 1.237633 7.774752 21.417474 ( 0.0000, 0.0000, 0.0000) 40 O 5.158557 7.774113 21.414728 ( 0.0000, 0.0000, 0.0000) 41 O 0.004724 6.282425 25.937677 ( 0.0000, 0.0000, 0.0000) 42 O 4.422004 7.774099 24.721640 ( 0.0000, 0.0000, 0.0000) 43 O 1.975036 7.773916 24.717241 ( 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 -0.000153 0.001137 21.435616 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197893 1.597425 21.445269 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197585 -0.009832 24.526890 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000743 1.592505 24.706911 ( 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 -0.000205 3.109613 21.440528 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198033 4.622918 21.455065 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195626 3.208374 24.972681 ( 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 0.000297 6.212028 21.456449 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198257 7.758018 21.398417 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000687 7.673765 24.793454 ( 0.0000, 0.0000, 0.0000) 69 O 3.182789 3.067678 26.652126 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197827 6.220219 24.528555 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000164 4.626897 24.656350 ( 0.0000, 0.0000, 1.1000) 72 O 1.982432 1.562088 24.691075 ( 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 10:23:24 -1.72 +inf -516.574247 3 1 +0.0001 iter: 2 10:24:24 -2.63 -2.82 -516.589449 3 1 +0.0001 iter: 3 10:25:24 -3.26 -2.66 -516.623347 3 1 +0.0001 iter: 4 10:26:23 -3.73 -2.63 -516.553081 2 1 +0.0001 iter: 5 10:27:21 -3.95 -2.97 -516.540833 3 1 +0.0001 iter: 6 10:28:21 -4.20 -3.11 -516.539166 3 1 +0.0002 iter: 7 10:29:21 -4.50 -3.15 -516.537917 3 1 +0.0001 iter: 8 10:30:20 -5.22 -3.03 -516.535523 2 1 +0.0001 iter: 9 10:31:19 -5.37 -3.29 -516.534705 2 1 +0.0001 iter: 10 10:32:18 -5.15 -3.29 -516.534208 3 1 +0.0001 iter: 11 10:33:18 -5.12 -3.32 -516.536293 2 1 +0.0001 iter: 12 10:34:17 -5.32 -3.36 -516.533885 3 1 +0.0001 iter: 13 10:35:16 -5.09 -3.30 -516.533996 3 1 +0.0001 iter: 14 10:36:15 -5.07 -3.65 -516.534032 2 1 +0.0001 iter: 15 10:37:14 -5.24 -3.73 -516.534727 2 1 +0.0001 iter: 16 10:38:13 -5.86 -3.67 -516.533200 2 1 +0.0002 iter: 17 10:39:12 -5.56 -3.43 -516.534441 2 1 +0.0001 iter: 18 10:40:10 -5.88 -3.75 -516.534257 2 1 +0.0002 iter: 19 10:41:10 -5.92 -3.80 -516.534559 2 1 +0.0002 iter: 20 10:42:09 -6.14 -3.79 -516.533626 2 1 +0.0003 iter: 21 10:43:08 -6.84 -3.89 -516.533895 2 1 +0.0002 iter: 22 10:44:08 -6.67 -3.96 -516.533746 2 1 +0.0003 iter: 23 10:45:07 -6.20 -4.01 -516.533600 2 1 +0.0002 Converged after 23 iterations. Dipole moment: (-59.783707, -44.780152, -0.191644) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000110) 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, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000004) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 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, 0.000001) 38 O ( 0.000000, 0.000000, 0.000006) 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, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, -0.000006) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000017) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000006) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000021) 54 Ru ( 0.000000, 0.000000, 0.000018) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000025) 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, -0.000006) 61 Ru ( 0.000000, 0.000000, 0.000005) 62 Ru ( 0.000000, 0.000000, 0.000008) 63 Ru ( 0.000000, 0.000000, -0.000013) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, 0.000015) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000123) 71 Ni ( 0.000000, 0.000000, 0.000011) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.169404 Potential: -537.332722 External: +0.000000 XC: -381.536319 Entropy (-ST): -0.489212 Local: +23.410643 -------------------------- Free energy: -516.778206 Extrapolated: -516.533600 Dipole-layer corrected work functions: 5.697182, 6.278614 eV Spin contamination: 0.000140 electrons Fermi level: -5.98790 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05012 0.25877 -6.05013 0.25879 0 338 -5.99088 0.17164 -5.99088 0.17164 0 339 -5.96324 0.12638 -5.96323 0.12636 0 340 -5.91972 0.06789 -5.91971 0.06788 1 337 -6.01097 0.20446 -6.01095 0.20442 1 338 -6.00053 0.18760 -6.00052 0.18760 1 339 -5.97566 0.14636 -5.97565 0.14636 1 340 -5.95577 0.11488 -5.95577 0.11489 Gap: 0.015 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 -0.00934 -0.31439 1 O 0.00001 -0.00880 0.52161 2 O -0.46291 0.01202 -0.69028 3 O 0.46249 0.01211 -0.69018 4 O -0.00027 0.02448 -0.05142 5 O 0.00377 0.00566 0.27071 6 O 0.04696 -0.01502 -0.05878 7 O -0.04709 -0.01512 -0.05808 8 O 0.02308 0.00922 -0.00620 9 O -0.01112 0.00500 -0.06613 10 O -0.00908 0.03321 0.02184 11 O 0.01038 0.03192 0.03293 12 O -0.01761 -0.01570 0.08587 13 O 0.00958 -0.01239 -0.00807 14 O 0.00011 -0.00887 -0.33685 15 O 0.00006 -0.00803 0.53224 16 O -0.44973 -0.00345 -0.69123 17 O 0.44987 -0.00356 -0.69145 18 O 0.00015 -0.00320 0.01567 19 O 0.00283 -0.12417 0.55548 20 O 0.00685 0.00414 -0.05250 21 O -0.00719 0.00382 -0.05299 22 O 0.01004 0.07084 0.04348 23 O -0.00413 0.04085 0.01845 24 O -0.02370 -0.00645 0.04397 25 O 0.02331 -0.00683 0.04516 26 O 0.00653 0.00177 -0.00962 27 O -0.01026 0.00832 0.03676 28 O 0.01079 0.00531 0.02564 29 O 0.00007 0.00520 -0.33841 30 O 0.00049 -0.00693 0.52699 31 O -0.45462 -0.00901 -0.67886 32 O 0.45464 -0.00894 -0.67890 33 O 0.00282 -0.01954 0.00605 34 O 0.00352 0.03949 0.68789 35 O -0.01132 0.00285 -0.02705 36 O 0.01120 0.00300 -0.02746 37 O 0.00865 -0.07603 0.02998 38 O -0.00167 -0.04418 -0.08966 39 O 0.01600 -0.01893 -0.00804 40 O -0.01124 -0.01838 -0.00515 41 O -0.01176 -0.08193 -0.06482 42 O -0.01064 0.02026 -0.05546 43 O 0.01660 0.02191 -0.05157 44 O 0.00007 0.00103 1.38994 45 O 0.00008 0.00790 1.40003 46 O 0.00007 -0.01291 1.36393 47 Ru 0.00016 0.00139 1.71228 48 Ru 0.00048 -0.01841 -2.38919 49 Ru -0.00054 0.06153 0.19820 50 Ru -0.00127 -0.03165 -0.35344 51 Ru 0.00466 0.00759 0.04475 52 Ru 0.00039 -0.14544 0.07504 53 Ru 0.00543 0.00887 -0.13668 54 Ru 0.01143 0.00590 -0.04437 55 Ru 0.00013 -0.01346 1.69250 56 Ru -0.00028 0.05544 -2.38142 57 Ru -0.00010 0.01487 0.00864 58 Ru 0.00029 0.06067 -0.34543 59 Ru -0.00028 -0.01887 0.01884 60 Ru -0.00097 0.03043 -0.05517 61 Ru -0.00519 0.03529 -0.01058 62 Ru -0.00009 0.01471 1.68596 63 Ru -0.00016 -0.02462 -2.35810 64 Ru -0.00171 -0.04747 0.13715 65 Ru -0.00128 0.00237 -0.32255 66 Ru -0.00122 -0.01105 -0.00416 67 Ru 0.00082 0.11075 0.07448 68 Ru -0.00274 0.01165 -0.11070 69 O -0.00115 0.06905 -0.01052 70 Ni 0.00263 -0.00546 -0.05618 71 Ni -0.00121 -0.00737 0.04364 72 O 0.00733 -0.02035 -0.01265 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 O ORu O O Ru RuO 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 3.197591 0.000033 20.156114 ( 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 -0.002242 0.006136 23.387546 ( 0.0000, 0.0000, 0.0000) 9 O 3.200136 0.006406 22.648571 ( 0.0000, 0.0000, 0.0000) 10 O 1.245694 1.550015 21.416417 ( 0.0000, 0.0000, 0.0000) 11 O 5.149802 1.549927 21.414267 ( 0.0000, 0.0000, 0.0000) 12 O 0.003321 -0.001050 25.783607 ( 0.0000, 0.0000, 0.0000) 13 O 4.411032 1.562961 24.703309 ( 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 3.113830 20.154006 ( 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 -0.005197 3.049674 23.343589 ( 0.0000, 0.0000, 0.0000) 23 O 3.199339 3.110700 22.743745 ( 0.0000, 0.0000, 0.0000) 24 O 1.248424 4.653435 21.418795 ( 0.0000, 0.0000, 0.0000) 25 O 5.147354 4.653916 21.417480 ( 0.0000, 0.0000, 0.0000) 26 O 0.004332 3.061015 25.836991 ( 0.0000, 0.0000, 0.0000) 27 O 4.408304 4.697324 24.714957 ( 0.0000, 0.0000, 0.0000) 28 O 1.985008 4.697831 24.707632 ( 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 3.197138 6.203554 20.164135 ( 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 -0.001863 6.229852 23.381898 ( 0.0000, 0.0000, 0.0000) 38 O 3.199015 6.201524 22.573051 ( 0.0000, 0.0000, 0.0000) 39 O 1.237780 7.774613 21.417390 ( 0.0000, 0.0000, 0.0000) 40 O 5.158464 7.773992 21.414716 ( 0.0000, 0.0000, 0.0000) 41 O 0.004654 6.282291 25.936810 ( 0.0000, 0.0000, 0.0000) 42 O 4.421890 7.774162 24.721179 ( 0.0000, 0.0000, 0.0000) 43 O 1.975098 7.774038 24.716481 ( 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 -0.000086 0.001142 21.435907 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197906 1.595507 21.446645 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197641 -0.009776 24.525227 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000588 1.592837 24.706044 ( 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 3.109331 21.440679 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198019 4.623318 21.454203 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195543 3.208666 24.972537 ( 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 0.000283 6.211917 21.456347 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198264 7.759444 21.399865 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000654 7.673818 24.791649 ( 0.0000, 0.0000, 0.0000) 69 O 3.182772 3.068197 26.651645 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197844 6.220058 24.527518 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000186 4.626846 24.657195 ( 0.0000, 0.0000, 1.1000) 72 O 1.982454 1.562106 24.690726 ( 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 10:47:22 -3.40 +inf -517.686292 3 1 +0.0002 iter: 2 10:48:21 -2.33 -2.10 -534.914495 3 1 +0.0002 iter: 3 10:49:19 -2.52 -1.48 -516.554594 3 1 +0.0002 iter: 4 10:50:18 -3.43 -3.11 -516.545524 3 1 +0.0003 iter: 5 10:51:17 -3.89 -3.30 -516.539622 3 1 +0.0003 iter: 6 10:52:16 -4.71 -3.47 -516.543577 3 1 +0.0004 iter: 7 10:53:15 -4.76 -3.01 -516.535413 2 1 +0.0002 iter: 8 10:54:15 -5.26 -3.72 -516.534923 2 1 +0.0001 iter: 9 10:55:14 -5.66 -3.80 -516.534758 2 1 +0.0002 iter: 10 10:56:13 -5.64 -3.85 -516.538547 2 1 +0.0001 iter: 11 10:57:12 -5.97 -3.50 -516.534641 2 1 +0.0001 iter: 12 10:58:11 -6.52 -3.88 -516.534986 2 1 +0.0001 iter: 13 10:59:11 -6.50 -4.14 -516.535068 2 1 +0.0002 Converged after 13 iterations. Dipole moment: (-59.803188, -44.815197, -0.195022) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000112) 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, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, 0.000002) 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, 0.000001) 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, 0.000002) 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, 0.000010) 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, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, 0.000024) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000043) 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, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, -0.000021) 61 Ru ( 0.000000, 0.000000, 0.000001) 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, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, 0.000030) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000065) 71 Ni ( 0.000000, 0.000000, 0.000013) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.721294 Potential: -537.841177 External: +0.000000 XC: -381.582889 Entropy (-ST): -0.488277 Local: +23.411842 -------------------------- Free energy: -516.779207 Extrapolated: -516.535068 Dipole-layer corrected work functions: 5.696756, 6.288437 eV Spin contamination: 0.000115 electrons Fermi level: -5.99260 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05532 0.25935 -6.05531 0.25935 0 338 -5.99460 0.17001 -5.99460 0.17001 0 339 -5.96762 0.12589 -5.96761 0.12587 0 340 -5.92384 0.06726 -5.92382 0.06725 1 337 -6.01562 0.20437 -6.01561 0.20435 1 338 -6.00581 0.18856 -6.00581 0.18856 1 339 -5.98041 0.14645 -5.98040 0.14644 1 340 -5.96054 0.11499 -5.96053 0.11498 Gap: 0.014 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 -0.00970 -0.31487 1 O 0.00010 -0.00849 0.53438 2 O -0.46313 0.01212 -0.68940 3 O 0.46273 0.01224 -0.68930 4 O 0.00054 0.01814 0.06568 5 O 0.00337 0.00794 0.35085 6 O 0.04075 -0.01230 -0.05147 7 O -0.04073 -0.01237 -0.05101 8 O 0.01465 0.00128 0.06204 9 O -0.01490 0.06806 0.12215 10 O -0.00645 -0.00740 -0.00222 11 O 0.00440 -0.00939 0.00883 12 O -0.02912 -0.01244 0.01672 13 O 0.05071 -0.02108 0.02270 14 O 0.00028 -0.01153 -0.33130 15 O 0.00015 -0.00527 0.53566 16 O -0.45007 -0.00359 -0.69003 17 O 0.45019 -0.00371 -0.69024 18 O 0.00074 -0.01047 0.03757 19 O 0.00269 -0.12895 0.57525 20 O 0.00823 0.00364 -0.05116 21 O -0.00863 0.00329 -0.05162 22 O 0.01019 0.08852 0.02148 23 O -0.00422 0.02329 0.02693 24 O -0.00982 -0.00052 0.05313 25 O 0.00981 0.00158 0.05517 26 O 0.00435 0.02595 0.01186 27 O -0.05126 0.00629 0.03927 28 O 0.05803 0.00226 0.02790 29 O 0.00012 0.00748 -0.33246 30 O 0.00046 -0.00959 0.53348 31 O -0.45493 -0.00899 -0.67770 32 O 0.45497 -0.00891 -0.67773 33 O 0.00404 -0.02134 0.06382 34 O 0.00345 0.04063 0.70329 35 O -0.01810 0.00110 -0.02104 36 O 0.01798 0.00119 -0.02132 37 O 0.00806 -0.07463 -0.01106 38 O -0.00255 -0.02779 -0.08170 39 O 0.01756 0.00002 -0.02204 40 O -0.01254 -0.00019 -0.01457 41 O -0.00830 -0.08871 -0.01543 42 O 0.03983 -0.00439 0.03117 43 O -0.04461 -0.00710 -0.00477 44 O 0.00005 0.00067 1.39269 45 O 0.00011 0.00883 1.40310 46 O -0.00007 -0.01290 1.36650 47 Ru 0.00014 0.00137 1.70739 48 Ru 0.00048 -0.01863 -2.38304 49 Ru -0.00052 0.06040 0.18251 50 Ru -0.00143 -0.02420 -0.33432 51 Ru 0.00181 0.01459 -0.04254 52 Ru 0.00077 -0.04755 0.00939 53 Ru 0.00542 0.06580 -0.07365 54 Ru -0.00097 -0.06930 0.06036 55 Ru 0.00010 -0.01341 1.68666 56 Ru -0.00026 0.05480 -2.37379 57 Ru -0.00004 0.00581 -0.00445 58 Ru 0.00022 0.05941 -0.33755 59 Ru -0.00045 0.00217 0.01463 60 Ru -0.00051 0.02856 0.02273 61 Ru 0.00072 0.05431 0.00796 62 Ru -0.00009 0.01468 1.67973 63 Ru -0.00017 -0.02364 -2.35268 64 Ru -0.00146 -0.03952 0.12215 65 Ru -0.00117 -0.00528 -0.30709 66 Ru -0.00048 -0.01205 0.00239 67 Ru 0.00014 -0.00853 -0.04078 68 Ru 0.00212 0.05795 0.03133 69 O 0.00292 0.02179 0.01717 70 Ni -0.00023 -0.03420 -0.02086 71 Ni -0.00221 -0.01888 0.02592 72 O -0.01693 -0.02970 -0.00368 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 O ORu O O Ru RuO 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 3.197602 0.000502 20.157788 ( 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 -0.001614 0.006682 23.387832 ( 0.0000, 0.0000, 0.0000) 9 O 3.199540 0.008265 22.653532 ( 0.0000, 0.0000, 0.0000) 10 O 1.245562 1.549935 21.416600 ( 0.0000, 0.0000, 0.0000) 11 O 5.149948 1.549775 21.414897 ( 0.0000, 0.0000, 0.0000) 12 O 0.002049 -0.001055 25.784101 ( 0.0000, 0.0000, 0.0000) 13 O 4.412590 1.562694 24.704159 ( 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 3.197598 3.112013 20.156581 ( 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 -0.004741 3.053134 23.344113 ( 0.0000, 0.0000, 0.0000) 23 O 3.199164 3.112024 22.743638 ( 0.0000, 0.0000, 0.0000) 24 O 1.247812 4.653257 21.420869 ( 0.0000, 0.0000, 0.0000) 25 O 5.147962 4.653772 21.419615 ( 0.0000, 0.0000, 0.0000) 26 O 0.004521 3.060957 25.837404 ( 0.0000, 0.0000, 0.0000) 27 O 4.407301 4.697614 24.716358 ( 0.0000, 0.0000, 0.0000) 28 O 1.986114 4.697930 24.708610 ( 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 3.197306 6.204476 20.166438 ( 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 -0.001530 6.226823 23.381610 ( 0.0000, 0.0000, 0.0000) 38 O 3.198952 6.200612 22.569272 ( 0.0000, 0.0000, 0.0000) 39 O 1.238390 7.774474 21.416937 ( 0.0000, 0.0000, 0.0000) 40 O 5.158047 7.773891 21.414579 ( 0.0000, 0.0000, 0.0000) 41 O 0.004455 6.280782 25.934939 ( 0.0000, 0.0000, 0.0000) 42 O 4.422320 7.773895 24.722016 ( 0.0000, 0.0000, 0.0000) 43 O 1.974345 7.773802 24.715569 ( 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 0.000077 0.001394 21.434643 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197971 1.590414 21.450503 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197840 -0.008436 24.519548 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000336 1.592420 24.705086 ( 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 -0.000201 3.108945 21.440984 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197983 4.624927 21.452775 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195414 3.210410 24.972298 ( 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 6.211386 21.455991 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198285 7.762071 21.402736 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000597 7.675095 24.788398 ( 0.0000, 0.0000, 0.0000) 69 O 3.182859 3.069156 26.650724 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197835 6.218773 24.524875 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000277 4.626461 24.659493 ( 0.0000, 0.0000, 1.1000) 72 O 1.982119 1.561473 24.690377 ( 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 11:01:24 -3.02 +inf -516.541380 3 1 +0.0003 iter: 2 11:02:23 -3.93 -3.21 -516.545112 3 1 +0.0004 iter: 3 11:03:22 -4.41 -3.22 -516.544498 2 1 +0.0001 iter: 4 11:04:22 -4.80 -3.00 -516.538503 3 1 +0.0001 iter: 5 11:05:22 -5.08 -3.52 -516.536729 2 1 +0.0001 iter: 6 11:06:21 -5.24 -3.67 -516.536853 2 1 +0.0000 iter: 7 11:07:20 -5.52 -3.69 -516.535290 2 1 +0.0000 iter: 8 11:08:20 -6.08 -3.70 -516.536191 2 1 +0.0000 iter: 9 11:09:20 -6.25 -3.81 -516.535767 2 1 +0.0000 iter: 10 11:10:18 -6.33 -3.93 -516.535729 2 1 -0.0000 iter: 11 11:11:18 -6.52 -3.97 -516.535576 2 1 -0.0000 iter: 12 11:12:16 -6.68 -3.97 -516.537195 2 1 -0.0000 iter: 13 11:13:16 -6.33 -3.70 -516.535766 2 1 -0.0000 iter: 14 11:14:16 -6.26 -4.14 -516.535844 2 1 -0.0000 Converged after 14 iterations. Dipole moment: (-59.819866, -45.146511, -0.196881) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000020) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 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, -0.000001) 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, -0.000005) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 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, 0.000012) 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, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000004) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000034) 54 Ru ( 0.000000, 0.000000, -0.000019) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000012) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000007) 63 Ru ( 0.000000, 0.000000, -0.000004) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, 0.000040) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, -0.000007) 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: +379.754381 Potential: -537.819052 External: +0.000000 XC: -381.637579 Entropy (-ST): -0.488448 Local: +23.410630 -------------------------- Free energy: -516.780068 Extrapolated: -516.535844 Dipole-layer corrected work functions: 5.696122, 6.293443 eV Spin contamination: 0.000110 electrons Fermi level: -5.99478 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05763 0.25950 -6.05763 0.25950 0 338 -5.99513 0.16725 -5.99513 0.16725 0 339 -5.97036 0.12675 -5.97036 0.12675 0 340 -5.92543 0.06663 -5.92543 0.06663 1 337 -6.01780 0.20436 -6.01780 0.20437 1 338 -6.00805 0.18866 -6.00805 0.18865 1 339 -5.98271 0.14664 -5.98271 0.14664 1 340 -5.96315 0.11563 -5.96315 0.11564 Gap: 0.012 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.01023 -0.31761 1 O 0.00010 -0.00710 0.54042 2 O -0.46199 0.01207 -0.69034 3 O 0.46163 0.01219 -0.69023 4 O 0.00147 0.01095 0.05744 5 O 0.00270 0.00795 0.33615 6 O 0.04237 -0.01115 -0.05292 7 O -0.04239 -0.01128 -0.05257 8 O 0.00942 -0.00663 0.06542 9 O -0.00489 0.02867 -0.03824 10 O -0.00945 -0.01266 0.01544 11 O 0.00737 -0.01640 0.02650 12 O -0.01443 -0.01330 -0.00208 13 O 0.02059 -0.01950 0.00147 14 O 0.00028 -0.01241 -0.33528 15 O 0.00013 -0.00333 0.53054 16 O -0.44910 -0.00374 -0.69085 17 O 0.44913 -0.00387 -0.69111 18 O 0.00123 -0.01634 0.02215 19 O 0.00214 -0.12556 0.57024 20 O 0.00483 0.00196 -0.04476 21 O -0.00506 0.00177 -0.04487 22 O 0.00569 0.07498 0.04084 23 O -0.00174 0.00024 0.03254 24 O -0.00147 -0.00571 0.01553 25 O 0.00066 -0.00420 0.01867 26 O 0.00923 0.01872 0.01435 27 O -0.03689 0.01296 0.02574 28 O 0.04082 0.00689 0.01419 29 O 0.00016 0.00929 -0.33565 30 O 0.00031 -0.01115 0.53369 31 O -0.45379 -0.00875 -0.67891 32 O 0.45388 -0.00873 -0.67901 33 O 0.00307 -0.00019 0.01587 34 O 0.00318 0.03715 0.69255 35 O -0.01714 0.00110 -0.01941 36 O 0.01708 0.00109 -0.01964 37 O 0.00278 -0.06586 -0.01090 38 O -0.00070 0.00436 -0.02199 39 O -0.00306 0.00333 -0.00115 40 O 0.00446 0.00549 0.00847 41 O -0.00428 -0.05667 -0.04074 42 O 0.01361 -0.00106 -0.01891 43 O -0.01894 0.00129 -0.04728 44 O 0.00005 0.00106 1.39442 45 O 0.00007 0.00900 1.40607 46 O 0.00003 -0.01267 1.36867 47 Ru 0.00015 0.00107 1.71315 48 Ru 0.00035 -0.01843 -2.38156 49 Ru -0.00058 0.05947 0.18771 50 Ru -0.00116 -0.02096 -0.34919 51 Ru 0.00001 -0.01098 -0.00694 52 Ru -0.00072 0.12332 -0.05677 53 Ru 0.00694 0.00011 0.17288 54 Ru 0.00324 -0.02802 0.07151 55 Ru 0.00008 -0.01360 1.69232 56 Ru -0.00009 0.05391 -2.37085 57 Ru -0.00019 -0.00316 0.03110 58 Ru 0.00012 0.05730 -0.34629 59 Ru -0.00004 0.01160 0.01897 60 Ru -0.00003 -0.05627 0.01742 61 Ru 0.00833 -0.01119 -0.01232 62 Ru -0.00010 0.01507 1.68522 63 Ru -0.00022 -0.02421 -2.35189 64 Ru -0.00118 -0.03304 0.14103 65 Ru -0.00105 -0.00648 -0.32121 66 Ru 0.00178 0.00677 0.02062 67 Ru 0.00150 -0.07355 -0.09743 68 Ru 0.00335 -0.01935 0.07239 69 O 0.00015 0.01606 0.02987 70 Ni 0.00072 0.01422 -0.01233 71 Ni -0.00041 -0.00335 -0.00881 72 O 0.00543 -0.02943 -0.01344 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 O ORu O O Ru RuO 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 3.197609 0.001115 20.157335 ( 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 -0.001197 0.006098 23.389151 ( 0.0000, 0.0000, 0.0000) 9 O 3.199475 0.008369 22.651678 ( 0.0000, 0.0000, 0.0000) 10 O 1.245440 1.550399 21.416886 ( 0.0000, 0.0000, 0.0000) 11 O 5.150021 1.550185 21.415400 ( 0.0000, 0.0000, 0.0000) 12 O 0.001957 -0.001654 25.785941 ( 0.0000, 0.0000, 0.0000) 13 O 4.412708 1.562656 24.703317 ( 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 3.113254 20.155808 ( 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 -0.004607 3.053141 23.345222 ( 0.0000, 0.0000, 0.0000) 23 O 3.199121 3.112023 22.744592 ( 0.0000, 0.0000, 0.0000) 24 O 1.247546 4.653150 21.421335 ( 0.0000, 0.0000, 0.0000) 25 O 5.148215 4.653693 21.420116 ( 0.0000, 0.0000, 0.0000) 26 O 0.004704 3.061119 25.837467 ( 0.0000, 0.0000, 0.0000) 27 O 4.407011 4.697850 24.717061 ( 0.0000, 0.0000, 0.0000) 28 O 1.986467 4.698083 24.709043 ( 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 3.197339 6.202659 20.165943 ( 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 -0.001416 6.226453 23.382081 ( 0.0000, 0.0000, 0.0000) 38 O 3.198880 6.200424 22.568727 ( 0.0000, 0.0000, 0.0000) 39 O 1.238412 7.774327 21.416717 ( 0.0000, 0.0000, 0.0000) 40 O 5.158073 7.773755 21.414418 ( 0.0000, 0.0000, 0.0000) 41 O 0.004166 6.278919 25.934286 ( 0.0000, 0.0000, 0.0000) 42 O 4.422609 7.774565 24.719945 ( 0.0000, 0.0000, 0.0000) 43 O 1.974212 7.774501 24.713929 ( 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 0.000088 0.001347 21.436307 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197918 1.592765 21.448077 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197947 -0.008253 24.520092 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000243 1.591601 24.706859 ( 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 -0.000219 3.109015 21.441835 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197973 4.623811 21.453400 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195501 3.210305 24.972659 ( 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 0.000276 6.211579 21.456593 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198297 7.760864 21.399880 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000707 7.674403 24.790121 ( 0.0000, 0.0000, 0.0000) 69 O 3.182800 3.070453 26.651490 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197923 6.219525 24.525093 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000263 4.626243 24.658886 ( 0.0000, 0.0000, 1.1000) 72 O 1.982311 1.561283 24.689691 ( 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 11:16:31 -3.53 +inf -516.538754 3 1 -0.0000 iter: 2 11:17:31 -4.40 -3.48 -516.543055 3 1 -0.0001 iter: 3 11:18:30 -4.92 -3.30 -516.540062 2 1 -0.0000 iter: 4 11:19:29 -5.34 -3.13 -516.536766 2 1 -0.0001 iter: 5 11:20:30 -5.56 -3.81 -516.537170 3 1 +0.0000 iter: 6 11:21:35 -6.03 -3.97 -516.536671 2 1 +0.0000 iter: 7 11:22:44 -6.32 -3.98 -516.537467 2 1 +0.0000 iter: 8 11:23:53 -6.67 -3.94 -516.536866 2 1 +0.0000 iter: 9 11:25:01 -6.71 -4.12 -516.536934 2 1 +0.0000 Converged after 9 iterations. Dipole moment: (-59.855331, -45.120008, -0.195661) |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, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, -0.000001) 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, -0.000007) 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, 0.000001) 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, 0.000002) 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, 0.000016) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000005) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, -0.000034) 54 Ru ( 0.000000, 0.000000, -0.000023) 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, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000009) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000008) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000006) 68 Ru ( 0.000000, 0.000000, 0.000053) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, -0.000006) 71 Ni ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.659561 Potential: -537.759238 External: +0.000000 XC: -381.610573 Entropy (-ST): -0.488466 Local: +23.417549 -------------------------- Free energy: -516.781167 Extrapolated: -516.536934 Dipole-layer corrected work functions: 5.696000, 6.289619 eV Spin contamination: 0.000122 electrons Fermi level: -5.99281 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05566 0.25951 -6.05566 0.25951 0 338 -5.99391 0.16850 -5.99391 0.16850 0 339 -5.96829 0.12661 -5.96829 0.12661 0 340 -5.92385 0.06704 -5.92385 0.06705 1 337 -6.01584 0.20439 -6.01585 0.20439 1 338 -6.00576 0.18813 -6.00576 0.18813 1 339 -5.98093 0.14697 -5.98093 0.14697 1 340 -5.96116 0.11561 -5.96116 0.11561 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00012 -0.00964 -0.31728 1 O 0.00011 -0.00822 0.53192 2 O -0.46196 0.01201 -0.68915 3 O 0.46162 0.01216 -0.68902 4 O 0.00065 0.00720 -0.03651 5 O 0.00265 0.01015 0.30276 6 O 0.04583 -0.01181 -0.05784 7 O -0.04596 -0.01195 -0.05733 8 O 0.01254 -0.00156 0.04077 9 O -0.00479 -0.02323 -0.16425 10 O -0.00471 0.01418 0.02405 11 O 0.00508 0.00914 0.03342 12 O -0.00909 -0.01719 0.02078 13 O -0.00427 -0.01486 -0.00958 14 O 0.00020 -0.01068 -0.33578 15 O 0.00009 -0.00493 0.53217 16 O -0.44922 -0.00368 -0.68954 17 O 0.44923 -0.00383 -0.68979 18 O 0.00085 -0.03108 0.01395 19 O 0.00201 -0.12579 0.56087 20 O 0.00535 0.00246 -0.05259 21 O -0.00555 0.00219 -0.05275 22 O 0.00611 0.07513 0.05678 23 O -0.00356 0.01383 0.01732 24 O 0.00062 -0.01338 0.01836 25 O -0.00228 -0.01304 0.02064 26 O 0.01003 -0.00252 0.01736 27 O -0.01701 0.01579 0.02673 28 O 0.01708 0.00960 0.01245 29 O 0.00008 0.00776 -0.33653 30 O 0.00031 -0.00986 0.53056 31 O -0.45372 -0.00876 -0.67777 32 O 0.45381 -0.00875 -0.67782 33 O 0.00226 0.02041 -0.02407 34 O 0.00312 0.03818 0.68147 35 O -0.01351 0.00093 -0.02368 36 O 0.01343 0.00102 -0.02378 37 O 0.00507 -0.07179 -0.00159 38 O -0.00244 0.00848 -0.01027 39 O -0.01615 -0.01118 0.00170 40 O 0.01654 -0.00720 0.00873 41 O -0.00467 -0.04481 -0.04925 42 O 0.00098 0.01970 -0.07202 43 O -0.00370 0.02279 -0.07431 44 O 0.00006 0.00121 1.39397 45 O 0.00008 0.00872 1.40590 46 O 0.00001 -0.01342 1.36877 47 Ru 0.00012 0.00105 1.71414 48 Ru 0.00037 -0.01903 -2.38004 49 Ru -0.00063 0.06348 0.16941 50 Ru -0.00086 -0.02458 -0.34532 51 Ru 0.00352 0.00237 -0.01953 52 Ru -0.00069 -0.01156 0.04840 53 Ru 0.00638 0.00080 0.05158 54 Ru 0.00533 -0.01082 0.01109 55 Ru 0.00007 -0.01359 1.69381 56 Ru -0.00004 0.05506 -2.36947 57 Ru -0.00009 0.00319 0.01424 58 Ru -0.00002 0.05828 -0.34510 59 Ru 0.00144 0.01483 0.01988 60 Ru -0.00088 -0.00755 -0.01323 61 Ru 0.00639 0.01229 -0.04588 62 Ru -0.00011 0.01502 1.68638 63 Ru -0.00020 -0.02441 -2.35005 64 Ru -0.00095 -0.03932 0.13055 65 Ru -0.00103 -0.00315 -0.32020 66 Ru 0.00112 -0.01960 0.01832 67 Ru 0.00020 0.00169 0.01235 68 Ru 0.00098 0.01083 -0.02135 69 O -0.00054 0.03981 0.05486 70 Ni 0.00108 0.00541 -0.04109 71 Ni 0.00073 -0.00328 0.00480 72 O 0.02176 -0.02606 -0.02111 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 O ORu O O Ru RuO 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 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 3.197634 0.003122 20.155812 ( 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 0.000532 0.004477 23.393529 ( 0.0000, 0.0000, 0.0000) 9 O 3.198931 0.008854 22.648152 ( 0.0000, 0.0000, 0.0000) 10 O 1.245184 1.551973 21.417971 ( 0.0000, 0.0000, 0.0000) 11 O 5.150164 1.551469 21.417462 ( 0.0000, 0.0000, 0.0000) 12 O 0.000920 -0.003546 25.791685 ( 0.0000, 0.0000, 0.0000) 13 O 4.413707 1.562729 24.700697 ( 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 3.197644 3.115401 20.155127 ( 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 -0.003881 3.055203 23.349382 ( 0.0000, 0.0000, 0.0000) 23 O 3.198845 3.112749 22.747067 ( 0.0000, 0.0000, 0.0000) 24 O 1.246530 4.652452 21.424094 ( 0.0000, 0.0000, 0.0000) 25 O 5.149160 4.653097 21.423019 ( 0.0000, 0.0000, 0.0000) 26 O 0.005504 3.060810 25.838418 ( 0.0000, 0.0000, 0.0000) 27 O 4.405825 4.698872 24.720213 ( 0.0000, 0.0000, 0.0000) 28 O 1.987844 4.698646 24.710938 ( 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 3.197546 6.198310 20.165029 ( 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 -0.000816 6.223436 23.383101 ( 0.0000, 0.0000, 0.0000) 38 O 3.198554 6.200103 22.565379 ( 0.0000, 0.0000, 0.0000) 39 O 1.238282 7.773652 21.415849 ( 0.0000, 0.0000, 0.0000) 40 O 5.158425 7.773222 21.413989 ( 0.0000, 0.0000, 0.0000) 41 O 0.003207 6.273190 25.930778 ( 0.0000, 0.0000, 0.0000) 42 O 4.423805 7.776784 24.712633 ( 0.0000, 0.0000, 0.0000) 43 O 1.973173 7.776919 24.706966 ( 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 0.000290 0.001447 21.439972 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197777 1.596303 21.444269 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198427 -0.006951 24.518376 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000223 1.588927 24.711500 ( 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 -0.000232 3.109300 21.444792 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197903 4.621543 21.454249 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195767 3.211116 24.972901 ( 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 0.000378 6.211406 21.458509 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198321 7.758801 21.393822 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001044 7.673373 24.792741 ( 0.0000, 0.0000, 0.0000) 69 O 3.182645 3.075195 26.654071 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198189 6.221090 24.523426 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000245 4.625343 24.658534 ( 0.0000, 0.0000, 1.1000) 72 O 1.983056 1.560547 24.686697 ( 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 11:27:38 -2.80 +inf -516.562408 3 1 +0.0000 iter: 2 11:28:47 -3.34 -2.83 -517.142565 3 1 -0.0000 iter: 3 11:29:55 -3.76 -2.23 -516.539535 3 1 +0.0000 iter: 4 11:31:04 -4.54 -3.27 -516.538282 3 1 +0.0000 iter: 5 11:32:13 -4.92 -3.57 -516.538110 3 1 +0.0000 iter: 6 11:33:21 -5.37 -3.65 -516.537378 2 1 +0.0000 iter: 7 11:34:30 -5.98 -3.73 -516.538703 2 1 +0.0001 iter: 8 11:35:38 -6.04 -3.60 -516.537204 2 1 +0.0001 iter: 9 11:36:46 -6.18 -3.76 -516.537446 2 1 +0.0001 iter: 10 11:37:55 -6.24 -3.86 -516.537421 2 1 +0.0001 iter: 11 11:39:03 -6.23 -3.92 -516.537719 2 1 +0.0001 iter: 12 11:40:12 -6.67 -3.88 -516.536785 2 1 +0.0001 iter: 13 11:41:21 -6.31 -3.76 -516.537512 2 1 +0.0001 iter: 14 11:42:29 -6.21 -4.03 -516.537381 2 1 +0.0001 Converged after 14 iterations. Dipole moment: (-60.004038, -45.118380, -0.196425) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000073) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000005) 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, -0.000000) 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, -0.000009) 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, 0.000001) 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, 0.000004) 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, 0.000019) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000011) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, -0.000031) 54 Ru ( 0.000000, 0.000000, -0.000025) 55 Ru ( 0.000000, 0.000000, 0.000010) 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, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000009) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000015) 63 Ru ( 0.000000, 0.000000, -0.000006) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000006) 68 Ru ( 0.000000, 0.000000, 0.000068) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000007) 71 Ni ( 0.000000, 0.000000, 0.000008) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.431030 Potential: -537.590097 External: +0.000000 XC: -381.562333 Entropy (-ST): -0.488254 Local: +23.428146 -------------------------- Free energy: -516.781508 Extrapolated: -516.537381 Dipole-layer corrected work functions: 5.695687, 6.291624 eV Spin contamination: 0.000128 electrons Fermi level: -5.99366 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05646 0.25946 -6.05647 0.25946 0 338 -5.99574 0.17014 -5.99574 0.17014 0 339 -5.96924 0.12676 -5.96923 0.12675 0 340 -5.92551 0.06793 -5.92551 0.06793 1 337 -6.01704 0.20495 -6.01704 0.20495 1 338 -6.00574 0.18671 -6.00573 0.18670 1 339 -5.98225 0.14774 -5.98225 0.14774 1 340 -5.96199 0.11559 -5.96199 0.11559 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 -0.00976 -0.32035 1 O 0.00008 -0.00937 0.52619 2 O -0.46101 0.01230 -0.68982 3 O 0.46078 0.01251 -0.68973 4 O 0.00180 -0.00526 -0.00322 5 O 0.00080 0.01551 0.35577 6 O 0.04492 -0.00960 -0.05500 7 O -0.04483 -0.00978 -0.05512 8 O -0.00620 0.01817 0.03535 9 O 0.00254 0.02105 -0.10905 10 O -0.00707 0.00151 0.01522 11 O 0.00664 -0.00504 0.02181 12 O -0.00200 -0.02214 0.02997 13 O 0.01158 -0.02623 0.03819 14 O 0.00025 -0.01227 -0.33794 15 O 0.00005 -0.00607 0.53396 16 O -0.44885 -0.00387 -0.69023 17 O 0.44875 -0.00409 -0.69048 18 O 0.00179 -0.04261 -0.01348 19 O 0.00054 -0.12157 0.58435 20 O 0.01103 0.00160 -0.05473 21 O -0.01115 0.00171 -0.05457 22 O 0.00312 0.07619 0.04728 23 O -0.00123 0.01526 0.03600 24 O 0.01928 -0.01311 0.00190 25 O -0.02032 -0.01392 0.00676 26 O 0.01543 -0.01939 0.05184 27 O -0.01314 0.03225 0.02314 28 O 0.01322 0.02824 0.01406 29 O 0.00009 0.01045 -0.33770 30 O 0.00011 -0.00997 0.52889 31 O -0.45285 -0.00888 -0.67801 32 O 0.45300 -0.00892 -0.67813 33 O 0.00218 0.01499 -0.02040 34 O 0.00303 0.03215 0.69427 35 O -0.01855 0.00005 -0.01577 36 O 0.01850 -0.00022 -0.01586 37 O 0.00133 -0.06085 -0.00792 38 O -0.00024 -0.00744 -0.00352 39 O -0.01041 -0.00358 -0.00511 40 O 0.00875 0.00120 0.00596 41 O 0.00157 -0.02955 0.01102 42 O 0.02027 0.00633 -0.03312 43 O -0.03192 0.00216 -0.00484 44 O 0.00005 0.00140 1.39567 45 O 0.00011 0.00913 1.40823 46 O -0.00007 -0.01501 1.36982 47 Ru 0.00014 0.00095 1.71288 48 Ru 0.00015 -0.02103 -2.37829 49 Ru -0.00040 0.07197 0.15434 50 Ru -0.00064 -0.02616 -0.32759 51 Ru -0.00098 0.00911 -0.05893 52 Ru 0.00427 -0.07561 0.10361 53 Ru 0.00940 0.01180 -0.02815 54 Ru 0.00757 0.01913 0.00076 55 Ru 0.00001 -0.01398 1.69231 56 Ru 0.00024 0.05711 -2.36858 57 Ru 0.00026 0.01382 -0.01409 58 Ru -0.00037 0.05721 -0.32959 59 Ru -0.00268 -0.00411 0.00731 60 Ru 0.00135 0.03638 0.00089 61 Ru 0.00791 -0.01131 0.03944 62 Ru -0.00012 0.01555 1.68457 63 Ru -0.00017 -0.02278 -2.34715 64 Ru -0.00041 -0.05159 0.11268 65 Ru -0.00084 -0.00246 -0.30659 66 Ru -0.00175 -0.01795 -0.01281 67 Ru 0.00266 0.06080 0.08142 68 Ru -0.00050 0.02491 -0.04484 69 O 0.00434 -0.00535 -0.02824 70 Ni -0.00309 -0.00758 -0.04975 71 Ni 0.00221 -0.01051 0.00594 72 O 0.01146 -0.03841 0.00771 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 O ORu O O Ru RuO 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 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 0.003803 20.156425 ( 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 0.001164 0.004325 23.395514 ( 0.0000, 0.0000, 0.0000) 9 O 3.198647 0.010086 22.648350 ( 0.0000, 0.0000, 0.0000) 10 O 1.244985 1.552218 21.418520 ( 0.0000, 0.0000, 0.0000) 11 O 5.150315 1.551496 21.418590 ( 0.0000, 0.0000, 0.0000) 12 O 0.000137 -0.004368 25.793786 ( 0.0000, 0.0000, 0.0000) 13 O 4.414803 1.562468 24.700523 ( 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 3.197696 3.114825 20.155659 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003458 3.057862 23.351437 ( 0.0000, 0.0000, 0.0000) 23 O 3.198706 3.113452 22.748232 ( 0.0000, 0.0000, 0.0000) 24 O 1.246284 4.651977 21.425568 ( 0.0000, 0.0000, 0.0000) 25 O 5.149368 4.652658 21.424638 ( 0.0000, 0.0000, 0.0000) 26 O 0.006089 3.060189 25.839757 ( 0.0000, 0.0000, 0.0000) 27 O 4.404970 4.699725 24.721978 ( 0.0000, 0.0000, 0.0000) 28 O 1.988785 4.699210 24.712031 ( 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 3.197704 6.197532 20.165265 ( 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 -0.000529 6.220805 23.383096 ( 0.0000, 0.0000, 0.0000) 38 O 3.198436 6.199841 22.563079 ( 0.0000, 0.0000, 0.0000) 39 O 1.238254 7.773469 21.415400 ( 0.0000, 0.0000, 0.0000) 40 O 5.158551 7.773176 21.413999 ( 0.0000, 0.0000, 0.0000) 41 O 0.002920 6.270995 25.929095 ( 0.0000, 0.0000, 0.0000) 42 O 4.424617 7.777296 24.710129 ( 0.0000, 0.0000, 0.0000) 43 O 1.972056 7.777501 24.704153 ( 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 0.000373 0.001466 21.440033 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197815 1.595920 21.445224 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198795 -0.006246 24.517614 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000591 1.588441 24.712860 ( 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 -0.000282 3.109141 21.445923 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197894 4.621268 21.454092 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195952 3.211259 24.973561 ( 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 0.000383 6.211167 21.458880 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198389 7.759423 21.393527 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001147 7.673339 24.792189 ( 0.0000, 0.0000, 0.0000) 69 O 3.182663 3.076613 26.653889 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198221 6.221283 24.521239 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000242 4.624851 24.659281 ( 0.0000, 0.0000, 1.1000) 72 O 1.983304 1.559715 24.685540 ( 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 11:45:05 -3.53 +inf -516.833835 3 1 +0.0001 iter: 2 11:46:15 -2.73 -2.32 -522.218716 3 1 +0.0000 iter: 3 11:47:23 -2.95 -1.77 -516.595271 3 1 +0.0000 iter: 4 11:48:32 -3.59 -2.77 -516.544027 3 1 +0.0000 iter: 5 11:49:40 -4.09 -3.36 -516.539277 2 1 +0.0000 iter: 6 11:50:49 -4.77 -3.65 -516.540282 2 1 +0.0000 iter: 7 11:51:58 -4.96 -3.58 -516.537227 2 1 +0.0000 iter: 8 11:53:07 -5.63 -3.66 -516.537404 2 1 +0.0000 iter: 9 11:54:16 -5.83 -3.90 -516.537458 2 1 +0.0001 iter: 10 11:55:24 -6.04 -4.04 -516.537831 2 1 +0.0001 Converged after 10 iterations. Dipole moment: (-60.070929, -45.232558, -0.195761) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000071) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000001) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 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, -0.000001) 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, -0.000011) 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, 0.000001) 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, 0.000004) 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, 0.000021) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000010) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000036) 54 Ru ( 0.000000, 0.000000, -0.000034) 55 Ru ( 0.000000, 0.000000, 0.000009) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000013) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000007) 68 Ru ( 0.000000, 0.000000, 0.000073) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000010) 71 Ni ( 0.000000, 0.000000, 0.000004) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.398315 Potential: -537.553536 External: +0.000000 XC: -381.566939 Entropy (-ST): -0.487851 Local: +23.428254 -------------------------- Free energy: -516.781757 Extrapolated: -516.537831 Dipole-layer corrected work functions: 5.695947, 6.289869 eV Spin contamination: 0.000139 electrons Fermi level: -5.99291 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05616 0.25996 -6.05616 0.25996 0 338 -5.99492 0.17002 -5.99492 0.17002 0 339 -5.96837 0.12657 -5.96837 0.12657 0 340 -5.92462 0.06777 -5.92462 0.06777 1 337 -6.01666 0.20552 -6.01665 0.20552 1 338 -6.00488 0.18653 -6.00488 0.18653 1 339 -5.98176 0.14816 -5.98176 0.14816 1 340 -5.96134 0.11573 -5.96133 0.11573 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00015 -0.01015 -0.32024 1 O 0.00024 -0.00992 0.53002 2 O -0.46215 0.01233 -0.69158 3 O 0.46194 0.01259 -0.69147 4 O 0.00182 -0.01225 0.04409 5 O 0.00035 0.01552 0.37795 6 O 0.04198 -0.00963 -0.05482 7 O -0.04203 -0.00979 -0.05426 8 O -0.00664 0.01343 0.07199 9 O 0.00174 0.05110 -0.08441 10 O -0.01153 -0.01034 0.02127 11 O 0.00964 -0.02008 0.02782 12 O -0.00077 -0.02387 0.02539 13 O 0.03066 -0.03482 0.04266 14 O 0.00027 -0.01343 -0.33629 15 O 0.00011 -0.00558 0.52998 16 O -0.45026 -0.00402 -0.69166 17 O 0.45006 -0.00427 -0.69192 18 O 0.00188 -0.05367 -0.01570 19 O 0.00046 -0.12244 0.58756 20 O 0.00906 0.00127 -0.05455 21 O -0.00911 0.00124 -0.05416 22 O 0.00918 0.14926 0.07370 23 O -0.00228 0.00914 0.05502 24 O 0.02099 -0.01512 0.00732 25 O -0.02224 -0.01646 0.01302 26 O 0.02051 -0.02586 0.06792 27 O -0.02629 0.04824 0.02419 28 O 0.02340 0.04424 0.01078 29 O 0.00002 0.01221 -0.33625 30 O 0.00007 -0.00984 0.52819 31 O -0.45400 -0.00870 -0.67948 32 O 0.45417 -0.00878 -0.67957 33 O 0.00301 0.00414 -0.01431 34 O 0.00250 0.03205 0.69415 35 O -0.02030 0.00013 -0.01631 36 O 0.02030 -0.00005 -0.01604 37 O 0.00222 -0.08672 -0.02188 38 O -0.00197 -0.00242 0.02161 39 O -0.01462 0.00293 0.00168 40 O 0.01018 0.00947 0.01510 41 O 0.00000 -0.09231 -0.01448 42 O 0.04347 -0.00048 -0.05544 43 O -0.06988 -0.00603 -0.02310 44 O 0.00003 0.00143 1.40866 45 O 0.00008 0.00848 1.42238 46 O -0.00011 -0.01406 1.38350 47 Ru 0.00007 0.00050 1.70569 48 Ru 0.00018 -0.02015 -2.37673 49 Ru -0.00068 0.07773 0.16185 50 Ru -0.00004 -0.02212 -0.32952 51 Ru 0.00232 0.00135 -0.04158 52 Ru -0.00186 -0.01768 0.05192 53 Ru 0.00053 0.00103 -0.03119 54 Ru 0.00361 0.00229 0.00159 55 Ru -0.00007 -0.01385 1.68527 56 Ru 0.00045 0.05666 -2.36580 57 Ru 0.00006 0.01279 -0.00372 58 Ru -0.00047 0.05450 -0.33178 59 Ru 0.00287 0.01732 0.01436 60 Ru -0.00202 0.03046 0.02691 61 Ru 0.00822 0.03385 0.01115 62 Ru -0.00018 0.01585 1.67727 63 Ru -0.00012 -0.02305 -2.34521 64 Ru 0.00023 -0.05860 0.11643 65 Ru -0.00064 -0.00548 -0.30944 66 Ru 0.00166 -0.02440 0.00811 67 Ru -0.00210 0.00503 0.05519 68 Ru 0.00198 0.01479 -0.05425 69 O 0.00535 -0.01149 -0.03269 70 Ni -0.00436 -0.01121 -0.05480 71 Ni 0.00428 -0.00078 -0.01724 72 O 0.00853 -0.05645 -0.00531 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 O ORu O O Ru RuO 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 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 3.197795 0.003798 20.160405 ( 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 0.001618 0.004960 23.399137 ( 0.0000, 0.0000, 0.0000) 9 O 3.198265 0.013646 22.650969 ( 0.0000, 0.0000, 0.0000) 10 O 1.244516 1.551378 21.419675 ( 0.0000, 0.0000, 0.0000) 11 O 5.150703 1.550085 21.420675 ( 0.0000, 0.0000, 0.0000) 12 O -0.001210 -0.005357 25.794971 ( 0.0000, 0.0000, 0.0000) 13 O 4.417583 1.561478 24.701992 ( 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 3.197825 3.110573 20.157743 ( 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 -0.002579 3.066716 23.355426 ( 0.0000, 0.0000, 0.0000) 23 O 3.198469 3.114649 22.750196 ( 0.0000, 0.0000, 0.0000) 24 O 1.246575 4.650905 21.427749 ( 0.0000, 0.0000, 0.0000) 25 O 5.148996 4.651583 21.427165 ( 0.0000, 0.0000, 0.0000) 26 O 0.007434 3.057955 25.843723 ( 0.0000, 0.0000, 0.0000) 27 O 4.403186 4.702075 24.724664 ( 0.0000, 0.0000, 0.0000) 28 O 1.990511 4.701030 24.713515 ( 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 3.198028 6.198918 20.166270 ( 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 -0.000129 6.214454 23.381636 ( 0.0000, 0.0000, 0.0000) 38 O 3.198267 6.200008 22.560509 ( 0.0000, 0.0000, 0.0000) 39 O 1.237738 7.773614 21.415200 ( 0.0000, 0.0000, 0.0000) 40 O 5.159036 7.773728 21.414918 ( 0.0000, 0.0000, 0.0000) 41 O 0.002832 6.267427 25.925696 ( 0.0000, 0.0000, 0.0000) 42 O 4.426712 7.776971 24.706888 ( 0.0000, 0.0000, 0.0000) 43 O 1.968362 7.777245 24.699979 ( 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 0.000608 0.001126 21.437618 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197808 1.593985 21.449965 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199194 -0.005999 24.517170 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001198 1.588876 24.712857 ( 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 -0.000188 3.109406 21.447176 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197795 4.621947 21.453584 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196357 3.212530 24.973785 ( 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 0.000457 6.210171 21.459358 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198387 7.760970 21.397231 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001275 7.673601 24.787603 ( 0.0000, 0.0000, 0.0000) 69 O 3.182858 3.076872 26.651507 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198059 6.220647 24.515520 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000144 4.624561 24.660899 ( 0.0000, 0.0000, 1.1000) 72 O 1.983634 1.557298 24.683762 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:58:02 -2.80 +inf -517.837115 3 1 +0.0001 iter: 2 11:59:10 -2.09 -2.01 -537.597235 4 1 +0.0000 iter: 3 12:00:19 -2.33 -1.50 -516.840076 4 1 +0.0000 iter: 4 12:01:28 -2.98 -2.39 -516.589613 3 1 +0.0000 iter: 5 12:02:36 -3.28 -2.81 -516.545234 3 1 +0.0001 iter: 6 12:03:45 -4.33 -3.08 -516.551098 3 1 +0.0001 iter: 7 12:04:53 -4.32 -3.14 -516.537441 3 1 +0.0001 iter: 8 12:06:02 -4.95 -3.40 -516.537156 2 1 +0.0001 iter: 9 12:07:12 -5.27 -3.61 -516.536754 2 1 +0.0000 iter: 10 12:08:20 -5.64 -3.65 -516.537714 2 1 +0.0000 iter: 11 12:09:29 -6.17 -3.67 -516.536890 2 1 +0.0000 iter: 12 12:10:38 -6.25 -3.76 -516.537464 2 1 +0.0000 iter: 13 12:11:47 -6.10 -3.78 -516.537311 2 1 +0.0000 iter: 14 12:12:56 -6.16 -3.86 -516.537636 2 1 +0.0001 iter: 15 12:14:05 -6.25 -3.83 -516.536736 2 1 +0.0001 iter: 16 12:15:15 -6.34 -3.88 -516.537094 2 1 +0.0001 iter: 17 12:16:23 -6.12 -4.06 -516.536908 2 1 +0.0001 Converged after 17 iterations. Dipole moment: (-60.206177, -45.477723, -0.197884) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000073) 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, 0.000004) 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, 0.000001) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000001) 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, 0.000003) 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, 0.000015) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000006) 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, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000033) 54 Ru ( 0.000000, 0.000000, -0.000008) 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, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000007) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000007) 63 Ru ( 0.000000, 0.000000, 0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000006) 68 Ru ( 0.000000, 0.000000, 0.000057) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, 0.000012) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.507993 Potential: -537.646957 External: +0.000000 XC: -381.580478 Entropy (-ST): -0.487771 Local: +23.426419 -------------------------- Free energy: -516.780793 Extrapolated: -516.536908 Dipole-layer corrected work functions: 5.695947, 6.296310 eV Spin contamination: 0.000085 electrons Fermi level: -5.99613 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05908 0.25961 -6.05907 0.25961 0 338 -5.99753 0.16901 -5.99753 0.16900 0 339 -5.97258 0.12813 -5.97257 0.12812 0 340 -5.92789 0.06782 -5.92789 0.06782 1 337 -6.02179 0.20852 -6.02178 0.20851 1 338 -6.00736 0.18531 -6.00736 0.18531 1 339 -5.98504 0.14826 -5.98504 0.14826 1 340 -5.96423 0.11524 -5.96423 0.11524 Gap: 0.012 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 -0.00911 -0.31988 1 O 0.00005 -0.00930 0.53647 2 O -0.46294 0.01253 -0.68789 3 O 0.46281 0.01283 -0.68781 4 O 0.00035 -0.03179 -0.03264 5 O -0.00031 0.01607 0.36322 6 O 0.04303 -0.01275 -0.05491 7 O -0.04292 -0.01315 -0.05434 8 O -0.02040 0.02610 -0.03436 9 O 0.01259 -0.04393 -0.11638 10 O -0.00516 -0.00624 0.03029 11 O 0.00956 -0.00752 0.02584 12 O 0.02216 -0.02136 -0.00425 13 O -0.02361 0.00943 0.03464 14 O 0.00042 -0.01590 -0.33598 15 O -0.00009 -0.00470 0.53190 16 O -0.45075 -0.00397 -0.68852 17 O 0.45037 -0.00430 -0.68888 18 O 0.00100 -0.01453 -0.02934 19 O -0.00112 -0.12032 0.61016 20 O 0.00553 -0.00213 -0.04671 21 O -0.00522 -0.00180 -0.04572 22 O 0.00656 0.01096 0.02882 23 O 0.00550 -0.03131 0.04352 24 O 0.03762 -0.00181 -0.05942 25 O -0.03648 -0.00618 -0.05318 26 O 0.02209 -0.03120 0.04856 27 O 0.02344 0.00860 0.00233 28 O -0.02673 0.01554 0.00618 29 O 0.00014 0.01411 -0.33463 30 O -0.00020 -0.00963 0.53295 31 O -0.45468 -0.00868 -0.67654 32 O 0.45491 -0.00886 -0.67678 33 O -0.00127 0.03834 -0.02823 34 O 0.00171 0.02816 0.69786 35 O -0.02212 0.00357 -0.01233 36 O 0.02226 0.00326 -0.01194 37 O -0.00770 0.04569 0.01145 38 O 0.00155 0.03543 0.09113 39 O -0.01152 0.00024 0.02603 40 O 0.00449 0.00266 0.02883 41 O 0.00292 -0.01041 0.00928 42 O -0.03121 -0.01652 -0.03192 43 O 0.03829 -0.01110 0.01711 44 O 0.00002 0.00253 1.39420 45 O 0.00006 0.00726 1.40821 46 O -0.00015 -0.01250 1.36912 47 Ru 0.00011 0.00004 1.71406 48 Ru 0.00008 -0.01878 -2.38152 49 Ru -0.00061 0.07501 0.20302 50 Ru -0.00016 -0.01357 -0.33238 51 Ru -0.00215 0.00126 0.04715 52 Ru 0.00190 0.07582 -0.01233 53 Ru 0.01230 -0.03517 0.07253 54 Ru 0.01976 0.00843 0.04885 55 Ru -0.00007 -0.01431 1.69319 56 Ru 0.00081 0.05712 -2.36941 57 Ru 0.00040 0.00276 0.02408 58 Ru -0.00108 0.05417 -0.32791 59 Ru -0.00526 -0.01168 0.02676 60 Ru 0.00261 -0.04882 -0.00199 61 Ru 0.01171 0.00289 -0.08943 62 Ru -0.00016 0.01651 1.68351 63 Ru -0.00010 -0.02621 -2.35016 64 Ru 0.00064 -0.05168 0.13274 65 Ru -0.00076 -0.01488 -0.31563 66 Ru -0.00391 -0.01835 -0.01782 67 Ru 0.00169 -0.01213 -0.04528 68 Ru -0.01101 -0.04832 0.02989 69 O 0.00094 -0.06415 0.07113 70 Ni -0.00705 0.03984 -0.00710 71 Ni 0.00408 0.00741 -0.01138 72 O 0.00578 0.01299 0.01682 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 O ORu O O Ru RuO 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 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 3.197798 0.003111 20.160053 ( 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 0.001142 0.005074 23.399274 ( 0.0000, 0.0000, 0.0000) 9 O 3.198562 0.013012 22.648401 ( 0.0000, 0.0000, 0.0000) 10 O 1.244475 1.551261 21.420107 ( 0.0000, 0.0000, 0.0000) 11 O 5.150769 1.549914 21.420902 ( 0.0000, 0.0000, 0.0000) 12 O -0.000572 -0.005701 25.794807 ( 0.0000, 0.0000, 0.0000) 13 O 4.417095 1.561573 24.702469 ( 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 3.197832 3.110640 20.156636 ( 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 -0.002568 3.066680 23.355959 ( 0.0000, 0.0000, 0.0000) 23 O 3.198550 3.113784 22.751068 ( 0.0000, 0.0000, 0.0000) 24 O 1.247355 4.650864 21.426525 ( 0.0000, 0.0000, 0.0000) 25 O 5.148223 4.651475 21.426011 ( 0.0000, 0.0000, 0.0000) 26 O 0.007706 3.057489 25.844473 ( 0.0000, 0.0000, 0.0000) 27 O 4.403740 4.702498 24.724289 ( 0.0000, 0.0000, 0.0000) 28 O 1.989865 4.701577 24.713247 ( 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 3.197974 6.199004 20.165313 ( 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 -0.000280 6.215656 23.381525 ( 0.0000, 0.0000, 0.0000) 38 O 3.198268 6.200866 22.563249 ( 0.0000, 0.0000, 0.0000) 39 O 1.237262 7.773728 21.415743 ( 0.0000, 0.0000, 0.0000) 40 O 5.159331 7.773896 21.415424 ( 0.0000, 0.0000, 0.0000) 41 O 0.002876 6.266953 25.926289 ( 0.0000, 0.0000, 0.0000) 42 O 4.426641 7.776931 24.705880 ( 0.0000, 0.0000, 0.0000) 43 O 1.968352 7.777175 24.700349 ( 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 0.000584 0.001089 21.438456 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197742 1.596730 21.448438 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199160 -0.006769 24.516278 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001296 1.588908 24.713768 ( 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 -0.000181 3.109758 21.447543 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197790 4.621194 21.454388 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196546 3.212845 24.972968 ( 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 0.000466 6.209903 21.459467 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198334 7.759293 21.395822 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001219 7.672550 24.788795 ( 0.0000, 0.0000, 0.0000) 69 O 3.182909 3.075903 26.652317 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197960 6.221363 24.516069 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000020 4.624813 24.659590 ( 0.0000, 0.0000, 1.1000) 72 O 1.983814 1.557416 24.684043 ( 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 12:18:59 -3.59 +inf -516.545048 3 1 +0.0001 iter: 2 12:20:08 -4.00 -3.06 -516.736598 3 1 +0.0001 iter: 3 12:21:18 -4.29 -2.48 -516.538948 3 1 +0.0001 iter: 4 12:22:27 -4.88 -3.50 -516.537861 3 1 +0.0001 iter: 5 12:23:36 -5.33 -3.66 -516.538307 2 1 +0.0001 iter: 6 12:24:44 -5.75 -3.89 -516.537896 2 1 +0.0001 iter: 7 12:25:53 -6.01 -3.79 -516.539313 2 1 +0.0001 iter: 8 12:27:01 -6.14 -3.80 -516.538377 2 1 +0.0001 iter: 9 12:28:10 -6.24 -4.10 -516.538308 2 1 +0.0001 Converged after 9 iterations. Dipole moment: (-60.230056, -45.307811, -0.198910) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000077) 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, 0.000001) 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, 0.000001) 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, -0.000004) 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, 0.000001) 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, 0.000004) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000015) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000006) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000031) 54 Ru ( 0.000000, 0.000000, -0.000008) 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, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000006) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000008) 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, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000006) 68 Ru ( 0.000000, 0.000000, 0.000056) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, 0.000014) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.107302 Potential: -537.316086 External: +0.000000 XC: -381.521527 Entropy (-ST): -0.487658 Local: +23.435831 -------------------------- Free energy: -516.782137 Extrapolated: -516.538308 Dipole-layer corrected work functions: 5.695916, 6.299390 eV Spin contamination: 0.000082 electrons Fermi level: -5.99765 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06090 0.25996 -6.06090 0.25996 0 338 -5.99958 0.16987 -5.99957 0.16986 0 339 -5.97360 0.12734 -5.97360 0.12733 0 340 -5.92956 0.06798 -5.92956 0.06798 1 337 -6.02273 0.20760 -6.02272 0.20759 1 338 -6.00925 0.18590 -6.00924 0.18590 1 339 -5.98671 0.14850 -5.98671 0.14849 1 340 -5.96564 0.11506 -5.96563 0.11505 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 -0.00936 -0.31983 1 O -0.00002 -0.01035 0.52772 2 O -0.46048 0.01249 -0.69075 3 O 0.46032 0.01280 -0.69066 4 O -0.00074 -0.05526 -0.12043 5 O 0.00030 0.01546 0.34289 6 O 0.04530 -0.01253 -0.05680 7 O -0.04527 -0.01289 -0.05617 8 O -0.03009 0.05281 -0.10252 9 O 0.01417 -0.10746 -0.17211 10 O 0.00714 0.00341 0.01943 11 O 0.00314 0.00464 0.00425 12 O 0.03167 -0.01533 -0.02798 13 O -0.05390 0.02247 0.04806 14 O 0.00045 -0.01277 -0.33513 15 O -0.00017 -0.00596 0.53377 16 O -0.44806 -0.00383 -0.69150 17 O 0.44769 -0.00419 -0.69185 18 O -0.00071 -0.02710 -0.03511 19 O -0.00025 -0.12551 0.61201 20 O 0.00917 -0.00100 -0.05288 21 O -0.00888 -0.00079 -0.05215 22 O 0.00350 -0.01260 0.00654 23 O 0.00471 -0.04407 0.03807 24 O 0.04646 0.00324 -0.06749 25 O -0.04422 -0.00340 -0.06383 26 O 0.01575 -0.06747 0.05146 27 O 0.06071 -0.00840 -0.00866 28 O -0.06813 0.01186 -0.00042 29 O 0.00007 0.01093 -0.33445 30 O -0.00015 -0.00833 0.53020 31 O -0.45201 -0.00876 -0.67941 32 O 0.45224 -0.00893 -0.67959 33 O -0.00442 0.08582 -0.03554 34 O 0.00208 0.03425 0.70330 35 O -0.01943 0.00272 -0.01590 36 O 0.01950 0.00243 -0.01555 37 O -0.00711 0.08835 0.03217 38 O 0.00056 0.04633 0.15530 39 O -0.01054 -0.00739 0.02570 40 O 0.00139 -0.00465 0.02099 41 O 0.00534 0.03570 0.03142 42 O -0.04672 -0.01312 -0.02481 43 O 0.07157 -0.01016 0.04052 44 O 0.00004 0.00280 1.39792 45 O 0.00006 0.00732 1.41105 46 O -0.00018 -0.01310 1.37244 47 Ru 0.00008 0.00033 1.71177 48 Ru 0.00023 -0.01949 -2.37644 49 Ru -0.00026 0.07300 0.19397 50 Ru -0.00044 -0.01395 -0.32604 51 Ru -0.00422 0.00013 0.02428 52 Ru 0.00322 -0.06944 0.05545 53 Ru 0.01283 0.00302 0.03540 54 Ru 0.01921 -0.01331 0.06514 55 Ru -0.00006 -0.01397 1.69167 56 Ru 0.00075 0.05714 -2.36654 57 Ru 0.00052 -0.00053 0.00845 58 Ru -0.00097 0.05384 -0.32918 59 Ru -0.00296 -0.00709 0.02030 60 Ru 0.00137 -0.01240 -0.02704 61 Ru 0.00769 -0.00397 -0.04206 62 Ru -0.00014 0.01588 1.68189 63 Ru -0.00008 -0.02541 -2.34555 64 Ru 0.00043 -0.04686 0.12604 65 Ru -0.00091 -0.01324 -0.30884 66 Ru -0.00316 -0.01822 -0.00762 67 Ru 0.00459 0.08911 0.02071 68 Ru -0.00879 -0.00391 -0.01895 69 O 0.00098 -0.06730 0.06337 70 Ni -0.00736 0.02500 -0.01214 71 Ni 0.00437 0.00701 0.01506 72 O -0.00601 0.03601 0.03791 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 O ORu O O Ru RuO 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 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 3.197728 -0.006403 20.149605 ( 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 -0.005480 0.007386 23.395739 ( 0.0000, 0.0000, 0.0000) 9 O 3.202568 0.000177 22.614900 ( 0.0000, 0.0000, 0.0000) 10 O 1.244859 1.550531 21.424236 ( 0.0000, 0.0000, 0.0000) 11 O 5.151040 1.548996 21.421568 ( 0.0000, 0.0000, 0.0000) 12 O 0.008455 -0.009464 25.791299 ( 0.0000, 0.0000, 0.0000) 13 O 4.408189 1.564429 24.708280 ( 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 3.197778 3.114016 20.141327 ( 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 -0.002970 3.058665 23.359077 ( 0.0000, 0.0000, 0.0000) 23 O 3.199720 3.101218 22.761017 ( 0.0000, 0.0000, 0.0000) 24 O 1.257492 4.651285 21.409487 ( 0.0000, 0.0000, 0.0000) 25 O 5.138303 4.650957 21.409598 ( 0.0000, 0.0000, 0.0000) 26 O 0.010260 3.051141 25.852250 ( 0.0000, 0.0000, 0.0000) 27 O 4.413402 4.705419 24.718155 ( 0.0000, 0.0000, 0.0000) 28 O 1.979017 4.707012 24.709275 ( 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 3.196991 6.201133 20.152968 ( 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 -0.002390 6.237377 23.382274 ( 0.0000, 0.0000, 0.0000) 38 O 3.198327 6.212394 22.601552 ( 0.0000, 0.0000, 0.0000) 39 O 1.231887 7.774828 21.422402 ( 0.0000, 0.0000, 0.0000) 40 O 5.162413 7.775415 21.420724 ( 0.0000, 0.0000, 0.0000) 41 O 0.003506 6.265685 25.937077 ( 0.0000, 0.0000, 0.0000) 42 O 4.423790 7.776584 24.695721 ( 0.0000, 0.0000, 0.0000) 43 O 1.972264 7.776412 24.708431 ( 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 -0.000062 0.000728 21.450015 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197098 1.627872 21.428217 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198924 -0.014013 24.505836 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002429 1.587189 24.728659 ( 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 -0.000233 3.113727 21.451846 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197814 4.611603 21.463983 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198662 3.214652 24.965049 ( 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 0.000493 6.207456 21.460913 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197943 7.741132 21.376004 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000512 7.660651 24.806863 ( 0.0000, 0.0000, 0.0000) 69 O 3.183416 3.063045 26.664569 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196776 6.230645 24.526250 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.001460 4.627757 24.643828 ( 0.0000, 0.0000, 1.1000) 72 O 1.985021 1.561981 24.689558 ( 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 12:30:46 -1.43 +inf -523.086010 4 1 +0.0001 iter: 2 12:31:53 -1.27 -1.65 -619.788905 35 1 +0.0000 iter: 3 12:33:02 -1.56 -1.22 -518.142385 36 1 +0.0000 iter: 4 12:34:11 -2.22 -2.04 -516.718025 3 1 +0.0000 iter: 5 12:35:20 -2.50 -2.43 -516.579575 3 1 +0.0000 iter: 6 12:36:28 -3.63 -2.49 -516.539475 3 1 +0.0000 iter: 7 12:37:36 -3.73 -2.64 -516.482100 2 1 +0.0000 iter: 8 12:38:45 -4.02 -2.86 -516.474112 3 1 +0.0000 iter: 9 12:39:53 -4.10 -2.93 -516.466454 2 1 +0.0000 iter: 10 12:41:01 -4.32 -2.97 -516.474644 2 1 +0.0000 iter: 11 12:42:10 -4.72 -2.93 -516.463503 2 1 +0.0000 iter: 12 12:43:18 -4.89 -3.09 -516.464467 2 1 +0.0000 iter: 13 12:44:26 -4.82 -3.09 -516.461001 2 1 +0.0000 iter: 14 12:45:34 -4.70 -3.20 -516.463296 2 1 +0.0000 iter: 15 12:46:43 -4.73 -3.16 -516.458418 3 1 +0.0000 iter: 16 12:47:52 -4.77 -3.28 -516.458665 2 1 +0.0000 iter: 17 12:49:00 -4.75 -3.41 -516.457351 2 1 +0.0000 iter: 18 12:50:08 -4.81 -3.41 -516.458165 2 1 +0.0001 iter: 19 12:51:17 -5.14 -3.52 -516.457105 2 1 +0.0001 iter: 20 12:52:25 -5.29 -3.44 -516.457697 2 1 +0.0001 iter: 21 12:53:35 -5.52 -3.56 -516.457273 2 1 +0.0001 iter: 22 12:54:43 -5.77 -3.53 -516.457999 2 1 +0.0001 iter: 23 12:55:52 -6.04 -3.59 -516.457407 2 1 +0.0001 iter: 24 12:57:00 -6.17 -3.58 -516.457826 2 1 +0.0001 iter: 25 12:58:09 -6.13 -3.63 -516.457444 2 1 +0.0001 iter: 26 12:59:18 -6.16 -3.64 -516.457797 2 1 +0.0001 iter: 27 13:00:26 -6.24 -3.68 -516.457200 2 1 +0.0000 iter: 28 13:01:35 -6.02 -3.67 -516.457569 2 1 +0.0001 iter: 29 13:02:45 -5.89 -3.76 -516.457238 2 1 +0.0000 iter: 30 13:03:54 -5.71 -3.79 -516.457758 2 1 +0.0000 iter: 31 13:05:03 -5.76 -3.83 -516.457109 2 1 +0.0000 iter: 32 13:06:12 -5.91 -3.87 -516.457586 2 1 +0.0000 iter: 33 13:07:22 -5.77 -3.91 -516.457312 2 1 +0.0000 iter: 34 13:08:30 -5.97 -3.95 -516.457640 2 1 +0.0000 iter: 35 13:09:39 -6.29 -3.90 -516.457158 2 1 +0.0000 iter: 36 13:10:48 -6.63 -3.92 -516.457422 2 1 +0.0000 iter: 37 13:11:57 -6.70 -3.93 -516.457282 2 1 +0.0000 iter: 38 13:13:05 -6.78 -3.95 -516.457434 2 1 +0.0000 iter: 39 13:14:14 -7.13 -3.95 -516.457194 2 1 +0.0000 iter: 40 13:15:23 -7.24 -3.97 -516.457391 2 1 +0.0000 iter: 41 13:16:31 -7.05 -3.97 -516.457282 2 1 +0.0000 iter: 42 13:17:39 -6.99 -4.02 -516.457398 2 1 +0.0000 Converged after 42 iterations. Dipole moment: (-60.437670, -42.913001, -0.201182) |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, -0.000001) 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, -0.000001) 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, 0.000000) 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, 0.000014) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000002) 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, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000034) 54 Ru ( 0.000000, 0.000000, -0.000008) 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, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, -0.000005) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, 0.000050) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, -0.000003) 71 Ni ( 0.000000, 0.000000, 0.000007) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +376.197029 Potential: -534.905998 External: +0.000000 XC: -380.961162 Entropy (-ST): -0.491767 Local: +23.458617 -------------------------- Free energy: -516.703281 Extrapolated: -516.457398 Dipole-layer corrected work functions: 5.696710, 6.307080 eV Spin contamination: 0.000097 electrons Fermi level: -6.00189 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06213 0.25646 -6.06214 0.25646 0 338 -6.01367 0.18621 -6.01367 0.18620 0 339 -5.97745 0.12672 -5.97745 0.12672 0 340 -5.93580 0.07017 -5.93581 0.07017 1 337 -6.02218 0.20002 -6.02218 0.20002 1 338 -6.01427 0.18718 -6.01427 0.18718 1 339 -5.99110 0.14874 -5.99110 0.14874 1 340 -5.96760 0.11164 -5.96760 0.11165 Gap: 0.023 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 -0.00984 -0.31727 1 O -0.00067 -0.01844 0.48134 2 O -0.45742 0.01335 -0.69385 3 O 0.45678 0.01373 -0.69380 4 O -0.00393 0.12987 0.01080 5 O 0.00682 0.00419 0.38700 6 O 0.05364 -0.02356 -0.05412 7 O -0.05317 -0.02428 -0.05337 8 O 0.04620 0.04937 0.05378 9 O -0.02589 0.19016 0.22334 10 O -0.03579 0.06986 -0.03280 11 O 0.01878 0.09466 -0.02488 12 O -0.05985 -0.03616 0.14637 13 O 0.12434 -0.11531 -0.01019 14 O 0.00038 -0.01456 -0.33579 15 O -0.00046 -0.02172 0.54959 16 O -0.44260 -0.00245 -0.69756 17 O 0.44300 -0.00281 -0.69758 18 O -0.00282 0.12554 0.04126 19 O 0.00087 -0.12033 0.63529 20 O 0.03617 0.00873 -0.06352 21 O -0.03666 0.00909 -0.06404 22 O -0.00234 0.07991 -0.05022 23 O 0.00014 0.20155 -0.00362 24 O -0.12307 -0.01050 0.14042 25 O 0.11854 -0.00411 0.13613 26 O -0.01824 0.04147 -0.04970 27 O -0.09963 -0.03061 0.04565 28 O 0.15895 -0.02365 0.04658 29 O 0.00000 0.00723 -0.33622 30 O 0.00070 0.00245 0.52074 31 O -0.44875 -0.01117 -0.68041 32 O 0.44884 -0.01080 -0.68038 33 O 0.00337 -0.18897 0.21896 34 O 0.00257 0.02794 0.72474 35 O -0.01300 0.00332 -0.02446 36 O 0.01300 0.00298 -0.02469 37 O 0.01396 -0.16071 -0.04418 38 O 0.00023 -0.30068 -0.65563 39 O 0.15877 -0.04023 -0.04907 40 O -0.13046 -0.05290 -0.05604 41 O 0.00287 -0.11793 0.10762 42 O 0.08627 -0.01446 0.15714 43 O -0.01615 -0.00444 0.03637 44 O -0.00024 -0.00023 1.39770 45 O 0.00014 0.00664 1.40649 46 O -0.00060 -0.00996 1.36982 47 Ru 0.00021 0.00280 1.70487 48 Ru 0.00134 -0.01857 -2.37883 49 Ru 0.00063 0.05951 0.18740 50 Ru -0.00260 -0.03348 -0.30661 51 Ru -0.02748 0.02840 -0.00881 52 Ru 0.02609 -0.88900 0.26602 53 Ru -0.02226 0.25303 -0.34130 54 Ru -0.01056 -0.06326 -0.10263 55 Ru 0.00031 -0.01389 1.68379 56 Ru -0.00008 0.05842 -2.38679 57 Ru 0.00146 0.04252 -0.15250 58 Ru 0.00063 0.04556 -0.31155 59 Ru -0.00404 -0.14911 -0.06236 60 Ru 0.00600 0.34018 -0.11640 61 Ru -0.06573 -0.10891 0.67689 62 Ru -0.00004 0.01332 1.67643 63 Ru 0.00044 -0.02110 -2.34476 64 Ru -0.00287 -0.06682 0.05262 65 Ru -0.00150 0.01947 -0.28543 66 Ru -0.01941 0.12420 -0.09652 67 Ru 0.01322 0.56633 0.49623 68 Ru -0.00920 0.32466 -0.32544 69 O 0.01841 0.12302 -0.76618 70 Ni -0.00787 -0.12808 0.03021 71 Ni -0.01103 -0.08544 0.27979 72 O -0.00440 -0.11399 0.00350 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 O ORu O O Ru RuO 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 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 3.197792 0.001563 20.158150 ( 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 0.005915 23.398613 ( 0.0000, 0.0000, 0.0000) 9 O 3.199250 0.011022 22.642779 ( 0.0000, 0.0000, 0.0000) 10 O 1.244397 1.551164 21.421062 ( 0.0000, 0.0000, 0.0000) 11 O 5.150973 1.549793 21.421372 ( 0.0000, 0.0000, 0.0000) 12 O 0.000842 -0.006746 25.794666 ( 0.0000, 0.0000, 0.0000) 13 O 4.415874 1.561909 24.703842 ( 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 3.197840 3.111076 20.154115 ( 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 -0.002479 3.066057 23.356916 ( 0.0000, 0.0000, 0.0000) 23 O 3.198789 3.111921 22.753277 ( 0.0000, 0.0000, 0.0000) 24 O 1.249167 4.650823 21.423631 ( 0.0000, 0.0000, 0.0000) 25 O 5.146448 4.651251 21.423314 ( 0.0000, 0.0000, 0.0000) 26 O 0.008456 3.056013 25.846552 ( 0.0000, 0.0000, 0.0000) 27 O 4.405166 4.703054 24.723788 ( 0.0000, 0.0000, 0.0000) 28 O 1.988355 4.702597 24.713028 ( 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 3.197837 6.199487 20.163627 ( 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 -0.000640 6.218968 23.381695 ( 0.0000, 0.0000, 0.0000) 38 O 3.198279 6.202520 22.568621 ( 0.0000, 0.0000, 0.0000) 39 O 1.236623 7.773812 21.416876 ( 0.0000, 0.0000, 0.0000) 40 O 5.159599 7.774070 21.416457 ( 0.0000, 0.0000, 0.0000) 41 O 0.003003 6.266310 25.928187 ( 0.0000, 0.0000, 0.0000) 42 O 4.426141 7.776612 24.704070 ( 0.0000, 0.0000, 0.0000) 43 O 1.969231 7.776907 24.701585 ( 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 0.000395 0.001135 21.440587 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197751 1.600491 21.446062 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199347 -0.007494 24.515607 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001777 1.588404 24.716934 ( 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 -0.000294 3.109839 21.448606 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197851 4.619751 21.455630 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196938 3.212822 24.972021 ( 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 0.000367 6.209483 21.459272 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198352 7.757683 21.393118 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000954 7.670953 24.791372 ( 0.0000, 0.0000, 0.0000) 69 O 3.183036 3.073332 26.653724 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197660 6.223014 24.517245 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000230 4.625062 24.657877 ( 0.0000, 0.0000, 1.1000) 72 O 1.984023 1.557995 24.684972 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:20:16 -1.60 +inf -516.849769 3 1 -0.0000 iter: 2 13:21:25 -2.36 -2.41 -518.333701 3 1 +0.0000 iter: 3 13:22:34 -2.96 -1.95 -516.645346 3 1 -0.0000 iter: 4 13:23:42 -3.42 -2.66 -516.583708 3 1 -0.0000 iter: 5 13:24:52 -3.69 -2.81 -516.559701 3 1 -0.0000 iter: 6 13:26:01 -4.02 -2.92 -516.549546 2 1 -0.0000 iter: 7 13:27:09 -4.36 -3.05 -516.550912 3 1 -0.0000 iter: 8 13:28:19 -4.59 -3.00 -516.548823 2 1 -0.0001 iter: 9 13:29:27 -4.86 -2.91 -516.543408 3 1 -0.0000 iter: 10 13:30:37 -4.75 -3.17 -516.541090 2 1 -0.0000 iter: 11 13:31:46 -4.70 -3.19 -516.540812 2 1 -0.0000 iter: 12 13:32:55 -4.94 -3.29 -516.539767 2 1 -0.0000 iter: 13 13:34:04 -4.96 -3.21 -516.542026 2 1 -0.0001 iter: 14 13:35:13 -4.79 -3.29 -516.539984 2 1 -0.0000 iter: 15 13:36:21 -4.68 -3.47 -516.540684 2 1 -0.0001 iter: 16 13:37:31 -4.81 -3.46 -516.538620 2 1 +0.0000 iter: 17 13:38:40 -5.34 -3.49 -516.539970 2 1 +0.0000 iter: 18 13:39:49 -5.53 -3.56 -516.539316 2 1 +0.0000 iter: 19 13:40:58 -5.49 -3.65 -516.539658 2 1 +0.0000 iter: 20 13:42:08 -5.88 -3.63 -516.538892 2 1 +0.0000 iter: 21 13:43:16 -6.31 -3.63 -516.539704 2 1 +0.0000 iter: 22 13:44:26 -6.31 -3.63 -516.539189 2 1 +0.0000 iter: 23 13:45:35 -6.16 -3.71 -516.539186 2 1 +0.0000 iter: 24 13:46:44 -6.13 -3.73 -516.538546 2 1 +0.0000 iter: 25 13:47:53 -6.45 -3.71 -516.539215 2 1 +0.0000 iter: 26 13:49:03 -6.23 -3.75 -516.538592 2 1 +0.0000 iter: 27 13:50:12 -5.80 -3.84 -516.538459 2 1 +0.0000 iter: 28 13:51:22 -5.63 -3.92 -516.537939 2 1 +0.0000 iter: 29 13:52:31 -6.20 -3.82 -516.539055 2 1 +0.0000 iter: 30 13:53:40 -5.96 -3.85 -516.538221 2 1 +0.0000 iter: 31 13:54:49 -5.74 -4.04 -516.538188 2 1 +0.0000 iter: 32 13:55:58 -6.01 -4.04 -516.537967 2 1 +0.0000 Converged after 32 iterations. Dipole moment: (-60.282446, -44.956673, -0.197964) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000022) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, -0.000001) 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, -0.000004) 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, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000013) 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, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000035) 54 Ru ( 0.000000, 0.000000, -0.000014) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, -0.000005) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000045) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000005) 71 Ni ( 0.000000, 0.000000, 0.000007) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.643198 Potential: -536.968960 External: +0.000000 XC: -381.416167 Entropy (-ST): -0.489307 Local: +23.448615 -------------------------- Free energy: -516.782621 Extrapolated: -516.537967 Dipole-layer corrected work functions: 5.697085, 6.297690 eV Spin contamination: 0.000096 electrons Fermi level: -5.99739 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05908 0.25816 -6.05908 0.25816 0 338 -6.00075 0.17226 -6.00074 0.17226 0 339 -5.97458 0.12930 -5.97458 0.12929 0 340 -5.92987 0.06860 -5.92987 0.06860 1 337 -6.02290 0.20828 -6.02290 0.20828 1 338 -6.00818 0.18458 -6.00818 0.18458 1 339 -5.98619 0.14809 -5.98619 0.14809 1 340 -5.96496 0.11444 -5.96496 0.11444 Gap: 0.015 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 -0.01116 -0.32712 1 O 0.00009 -0.01229 0.52523 2 O -0.46178 0.01248 -0.68974 3 O 0.46153 0.01282 -0.68963 4 O -0.00559 -0.00254 -0.08889 5 O 0.00290 0.01885 0.37200 6 O 0.04484 -0.01710 -0.06413 7 O -0.04515 -0.01772 -0.06225 8 O -0.00965 0.06956 -0.04914 9 O -0.00670 -0.01908 -0.08308 10 O 0.01634 0.00652 -0.00310 11 O -0.00644 0.01922 -0.01924 12 O 0.00684 -0.02224 -0.03886 13 O -0.00798 -0.01391 0.04632 14 O 0.00056 -0.01255 -0.33961 15 O -0.00016 -0.00696 0.54125 16 O -0.44905 -0.00348 -0.69106 17 O 0.44880 -0.00380 -0.69135 18 O -0.00167 -0.02129 -0.00177 19 O 0.00034 -0.13482 0.61570 20 O 0.00464 0.00202 -0.06425 21 O -0.00449 0.00154 -0.06438 22 O 0.00039 0.00488 -0.01927 23 O 0.00049 0.01222 0.02106 24 O 0.00373 0.01991 0.00709 25 O -0.00349 0.01634 0.00458 26 O -0.00036 -0.01390 0.02118 27 O 0.00163 -0.01576 0.01490 28 O 0.00138 -0.00783 0.02010 29 O -0.00007 0.01136 -0.33870 30 O 0.00012 -0.00736 0.53503 31 O -0.45307 -0.00915 -0.67740 32 O 0.45328 -0.00925 -0.67739 33 O -0.00284 0.05473 0.07607 34 O 0.00057 0.03837 0.70671 35 O -0.01041 0.00292 -0.03764 36 O 0.01054 0.00339 -0.03692 37 O 0.00202 0.00110 0.00568 38 O -0.00710 -0.05835 -0.08749 39 O 0.02843 -0.02335 -0.01309 40 O -0.02505 -0.03084 -0.02867 41 O -0.00613 0.01092 0.03946 42 O 0.00991 0.00925 0.05638 43 O 0.01909 0.00899 0.06626 44 O -0.00002 0.00345 1.38808 45 O 0.00013 0.00811 1.39677 46 O -0.00053 -0.01447 1.36071 47 Ru 0.00002 0.00084 1.71813 48 Ru 0.00055 -0.02239 -2.39036 49 Ru -0.00145 0.08194 0.15725 50 Ru 0.00013 -0.01418 -0.31963 51 Ru 0.00857 0.02423 -0.03663 52 Ru -0.00140 -0.20417 0.08020 53 Ru -0.00121 0.07330 -0.05177 54 Ru -0.00222 -0.04179 -0.00580 55 Ru -0.00000 -0.01444 1.69685 56 Ru 0.00052 0.05956 -2.38091 57 Ru 0.00031 0.01127 -0.03422 58 Ru -0.00085 0.05214 -0.33868 59 Ru 0.00197 0.00265 0.01672 60 Ru -0.00168 0.11832 -0.00045 61 Ru -0.00380 0.05931 0.05280 62 Ru -0.00012 0.01585 1.68827 63 Ru -0.00006 -0.02402 -2.35594 64 Ru 0.00053 -0.06577 0.08369 65 Ru -0.00077 -0.01094 -0.31267 66 Ru -0.00126 -0.04555 -0.00547 67 Ru -0.00699 0.07225 0.06411 68 Ru -0.00719 0.07661 -0.05829 69 O 0.00196 -0.00506 -0.06274 70 Ni -0.00444 -0.04970 0.00126 71 Ni 0.00126 -0.00559 0.05557 72 O -0.02241 -0.00700 0.02967 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 O ORu O O Ru RuO 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 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 3.197725 0.002487 20.158610 ( 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 0.000580 0.006528 23.398443 ( 0.0000, 0.0000, 0.0000) 9 O 3.198742 0.012257 22.645791 ( 0.0000, 0.0000, 0.0000) 10 O 1.244601 1.551139 21.420770 ( 0.0000, 0.0000, 0.0000) 11 O 5.150847 1.549940 21.421277 ( 0.0000, 0.0000, 0.0000) 12 O -0.000035 -0.006686 25.794376 ( 0.0000, 0.0000, 0.0000) 13 O 4.416749 1.561651 24.703872 ( 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 3.197838 3.110222 20.155879 ( 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 -0.002371 3.066832 23.356465 ( 0.0000, 0.0000, 0.0000) 23 O 3.198684 3.113157 22.752591 ( 0.0000, 0.0000, 0.0000) 24 O 1.248271 4.651063 21.425370 ( 0.0000, 0.0000, 0.0000) 25 O 5.147327 4.651537 21.424982 ( 0.0000, 0.0000, 0.0000) 26 O 0.008302 3.056509 25.846174 ( 0.0000, 0.0000, 0.0000) 27 O 4.404206 4.702685 24.724745 ( 0.0000, 0.0000, 0.0000) 28 O 1.989435 4.701972 24.713799 ( 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 3.197921 6.200175 20.165994 ( 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 -0.000406 6.216817 23.381610 ( 0.0000, 0.0000, 0.0000) 38 O 3.198167 6.200886 22.563617 ( 0.0000, 0.0000, 0.0000) 39 O 1.237407 7.773463 21.416113 ( 0.0000, 0.0000, 0.0000) 40 O 5.159087 7.773578 21.415674 ( 0.0000, 0.0000, 0.0000) 41 O 0.002806 6.266700 25.927179 ( 0.0000, 0.0000, 0.0000) 42 O 4.426447 7.776755 24.705658 ( 0.0000, 0.0000, 0.0000) 43 O 1.969038 7.777129 24.701373 ( 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 0.000656 0.001443 21.439282 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197757 1.596722 21.448455 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199419 -0.006375 24.515965 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001724 1.588347 24.715399 ( 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 -0.000286 3.109548 21.448670 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197827 4.621581 21.454764 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196787 3.213657 24.972419 ( 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 0.000361 6.208918 21.459060 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198254 7.759103 21.394836 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000900 7.672177 24.789398 ( 0.0000, 0.0000, 0.0000) 69 O 3.182987 3.074432 26.652427 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197727 6.221721 24.516001 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000110 4.624806 24.659915 ( 0.0000, 0.0000, 1.1000) 72 O 1.983631 1.557603 24.684632 ( 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 13:58:35 -2.87 +inf -520.045891 4 1 -0.0000 iter: 2 13:59:44 -1.90 -1.88 -556.099889 4 1 -0.0000 iter: 3 14:00:53 -2.12 -1.36 -516.604568 4 1 +0.0000 iter: 4 14:02:02 -2.99 -2.78 -516.563043 3 1 +0.0000 iter: 5 14:03:10 -3.52 -3.05 -516.553317 2 1 +0.0000 iter: 6 14:04:19 -4.27 -3.20 -516.572969 3 1 +0.0000 iter: 7 14:05:28 -4.29 -2.77 -516.542065 3 1 +0.0000 iter: 8 14:06:37 -4.92 -3.52 -516.540159 2 1 +0.0000 iter: 9 14:07:45 -5.21 -3.61 -516.539538 2 1 +0.0000 iter: 10 14:08:54 -5.71 -3.69 -516.538984 2 1 +0.0000 iter: 11 14:10:03 -5.96 -3.60 -516.540577 2 1 +0.0000 iter: 12 14:11:13 -6.15 -3.67 -516.539604 2 1 +0.0000 iter: 13 14:12:22 -6.12 -3.86 -516.539636 2 1 +0.0000 iter: 14 14:13:30 -6.32 -3.90 -516.539314 2 1 +0.0000 iter: 15 14:14:38 -6.58 -3.96 -516.539949 2 1 +0.0000 iter: 16 14:15:47 -6.76 -3.88 -516.539454 2 1 +0.0000 iter: 17 14:16:56 -6.51 -4.03 -516.539469 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-60.266002, -45.274167, -0.199444) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000020) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 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, 0.000003) 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, -0.000004) 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, 0.000001) 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, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000029) 54 Ru ( 0.000000, 0.000000, -0.000013) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000042) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000004) 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: +379.384145 Potential: -537.598260 External: +0.000000 XC: -381.506132 Entropy (-ST): -0.487543 Local: +23.424550 -------------------------- Free energy: -516.783240 Extrapolated: -516.539469 Dipole-layer corrected work functions: 5.695270, 6.300368 eV Spin contamination: 0.000079 electrons Fermi level: -5.99782 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06099 0.25987 -6.06099 0.25987 0 338 -5.99982 0.16999 -5.99981 0.16999 0 339 -5.97391 0.12756 -5.97391 0.12755 0 340 -5.92989 0.06816 -5.92989 0.06816 1 337 -6.02257 0.20709 -6.02256 0.20709 1 338 -6.00957 0.18616 -6.00957 0.18616 1 339 -5.98677 0.14833 -5.98677 0.14833 1 340 -5.96566 0.11484 -5.96566 0.11484 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00008 -0.01080 -0.31501 1 O -0.00003 -0.01024 0.52940 2 O -0.46357 0.01250 -0.68730 3 O 0.46335 0.01283 -0.68721 4 O 0.00065 0.02073 0.00243 5 O 0.00081 0.01459 0.37969 6 O 0.04203 -0.01286 -0.05312 7 O -0.04195 -0.01326 -0.05267 8 O -0.00806 0.02180 -0.02580 9 O 0.00787 0.00649 -0.02535 10 O -0.00296 0.00318 0.00640 11 O 0.00368 0.01022 0.00260 12 O 0.01080 -0.01822 -0.00977 13 O -0.01027 -0.01181 0.00989 14 O 0.00042 -0.01345 -0.33121 15 O -0.00014 -0.00589 0.53455 16 O -0.45123 -0.00393 -0.68823 17 O 0.45095 -0.00427 -0.68852 18 O -0.00058 0.03901 -0.00547 19 O -0.00051 -0.12399 0.62255 20 O 0.00861 0.00038 -0.04420 21 O -0.00846 0.00065 -0.04340 22 O 0.00319 -0.03535 0.00099 23 O 0.00252 0.00412 0.02253 24 O -0.01798 -0.00105 -0.01538 25 O 0.01833 -0.00143 -0.01401 26 O 0.00593 0.00982 -0.01001 27 O 0.00564 -0.00047 0.00877 28 O 0.00647 -0.00138 0.01990 29 O 0.00012 0.01177 -0.33047 30 O -0.00009 -0.00843 0.53455 31 O -0.45533 -0.00883 -0.67551 32 O 0.45559 -0.00892 -0.67570 33 O -0.00153 -0.01406 0.00049 34 O 0.00207 0.02993 0.70340 35 O -0.02338 0.00193 -0.01023 36 O 0.02346 0.00154 -0.00997 37 O -0.00472 0.02334 0.01801 38 O 0.00238 -0.03626 -0.02602 39 O 0.01656 -0.00344 0.00616 40 O -0.01319 -0.00755 0.00588 41 O 0.00393 -0.00690 -0.00388 42 O -0.01339 -0.00720 0.00313 43 O 0.03689 0.00044 0.01701 44 O -0.00005 0.00218 1.40240 45 O 0.00007 0.00878 1.41345 46 O -0.00022 -0.01350 1.37560 47 Ru 0.00010 0.00039 1.70785 48 Ru 0.00029 -0.02189 -2.37523 49 Ru -0.00043 0.07332 0.19652 50 Ru -0.00050 -0.01339 -0.31340 51 Ru -0.00951 -0.02421 0.00936 52 Ru 0.00424 -0.00437 0.00594 53 Ru 0.00184 -0.00641 0.00105 54 Ru 0.00829 0.01162 0.06416 55 Ru -0.00001 -0.01406 1.68775 56 Ru 0.00068 0.05770 -2.36580 57 Ru 0.00035 0.00172 0.00832 58 Ru -0.00055 0.04883 -0.31601 59 Ru 0.00113 0.00286 0.00324 60 Ru 0.00029 -0.03052 0.00046 61 Ru 0.00253 -0.00862 0.02952 62 Ru -0.00015 0.01607 1.67890 63 Ru -0.00007 -0.02328 -2.34232 64 Ru 0.00030 -0.05047 0.13007 65 Ru -0.00090 -0.00843 -0.29653 66 Ru -0.00158 0.01620 -0.00328 67 Ru 0.00523 0.04670 0.02554 68 Ru -0.00141 -0.03379 -0.00362 69 O -0.00121 -0.03260 -0.04351 70 Ni -0.00501 0.01768 0.00354 71 Ni 0.00256 0.00297 0.01410 72 O 0.00651 -0.00135 0.01056 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 O ORu O O Ru RuO 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 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 3.197719 0.002931 20.158519 ( 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 0.000508 0.006844 23.398029 ( 0.0000, 0.0000, 0.0000) 9 O 3.198817 0.012400 22.645706 ( 0.0000, 0.0000, 0.0000) 10 O 1.244607 1.551233 21.420765 ( 0.0000, 0.0000, 0.0000) 11 O 5.150857 1.550184 21.421200 ( 0.0000, 0.0000, 0.0000) 12 O 0.000091 -0.006931 25.794232 ( 0.0000, 0.0000, 0.0000) 13 O 4.416589 1.561485 24.703961 ( 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 3.197826 3.110952 20.155825 ( 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 -0.002364 3.065849 23.356226 ( 0.0000, 0.0000, 0.0000) 23 O 3.198724 3.113303 22.752729 ( 0.0000, 0.0000, 0.0000) 24 O 1.247922 4.651125 21.425227 ( 0.0000, 0.0000, 0.0000) 25 O 5.147681 4.651603 21.424837 ( 0.0000, 0.0000, 0.0000) 26 O 0.008310 3.056901 25.845833 ( 0.0000, 0.0000, 0.0000) 27 O 4.404216 4.702569 24.724865 ( 0.0000, 0.0000, 0.0000) 28 O 1.989627 4.701816 24.714113 ( 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 3.197894 6.199879 20.166212 ( 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 -0.000470 6.217251 23.381884 ( 0.0000, 0.0000, 0.0000) 38 O 3.198192 6.200162 22.562668 ( 0.0000, 0.0000, 0.0000) 39 O 1.237743 7.773370 21.416095 ( 0.0000, 0.0000, 0.0000) 40 O 5.158837 7.773383 21.415592 ( 0.0000, 0.0000, 0.0000) 41 O 0.002834 6.266814 25.927312 ( 0.0000, 0.0000, 0.0000) 42 O 4.426269 7.776720 24.706053 ( 0.0000, 0.0000, 0.0000) 43 O 1.969616 7.777200 24.701862 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000545 0.001212 21.439367 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197821 1.596550 21.448526 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199440 -0.006301 24.515684 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001798 1.588488 24.716118 ( 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 -0.000288 3.109543 21.448714 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197840 4.621373 21.454841 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196799 3.213570 24.972810 ( 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 0.000327 6.209070 21.458922 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198307 7.759574 21.395085 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000859 7.671804 24.789533 ( 0.0000, 0.0000, 0.0000) 69 O 3.182959 3.074075 26.651888 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197670 6.221859 24.516278 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000131 4.624801 24.660171 ( 0.0000, 0.0000, 1.1000) 72 O 1.983688 1.557632 24.684844 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:19:32 -3.59 +inf -517.686847 3 1 +0.0000 iter: 2 14:20:42 -2.18 -2.03 -536.294870 4 1 +0.0000 iter: 3 14:21:51 -2.46 -1.51 -516.841006 3 1 +0.0000 iter: 4 14:23:00 -3.05 -2.40 -516.579939 3 1 +0.0000 iter: 5 14:24:08 -3.34 -2.89 -516.544495 3 1 +0.0000 iter: 6 14:25:17 -4.39 -3.15 -516.547133 3 1 +0.0000 iter: 7 14:26:27 -4.55 -3.34 -516.539722 2 1 +0.0000 iter: 8 14:27:36 -5.06 -3.69 -516.539295 2 1 +0.0000 iter: 9 14:28:45 -5.41 -3.82 -516.539046 2 1 +0.0000 iter: 10 14:29:54 -5.69 -3.99 -516.542076 2 1 +0.0000 iter: 11 14:31:03 -6.23 -3.57 -516.539341 2 1 +0.0000 iter: 12 14:32:13 -6.77 -4.19 -516.539579 2 1 +0.0000 Converged after 12 iterations. Dipole moment: (-60.263719, -45.318689, -0.197493) |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, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, -0.000001) 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, -0.000006) 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, 0.000002) 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, 0.000013) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000005) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000028) 54 Ru ( 0.000000, 0.000000, -0.000020) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000005) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000046) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000008) 71 Ni ( 0.000000, 0.000000, 0.000001) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.117363 Potential: -537.319171 External: +0.000000 XC: -381.519087 Entropy (-ST): -0.487575 Local: +23.425104 -------------------------- Free energy: -516.783366 Extrapolated: -516.539579 Dipole-layer corrected work functions: 5.697651, 6.296827 eV Spin contamination: 0.000090 electrons Fermi level: -5.99724 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06039 0.25984 -6.06038 0.25984 0 338 -5.99924 0.17000 -5.99924 0.17000 0 339 -5.97328 0.12748 -5.97328 0.12747 0 340 -5.92899 0.06781 -5.92899 0.06781 1 337 -6.02189 0.20694 -6.02189 0.20694 1 338 -6.00906 0.18627 -6.00906 0.18627 1 339 -5.98622 0.14837 -5.98621 0.14837 1 340 -5.96514 0.11493 -5.96514 0.11493 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 -0.01078 -0.32856 1 O 0.00011 -0.01043 0.52747 2 O -0.46626 0.01234 -0.69359 3 O 0.46603 0.01267 -0.69345 4 O -0.00001 0.00141 -0.03537 5 O 0.00130 0.01453 0.36024 6 O 0.04432 -0.01323 -0.05980 7 O -0.04433 -0.01368 -0.05900 8 O -0.01512 0.03159 -0.07923 9 O 0.00957 -0.04251 -0.08529 10 O -0.00082 0.01340 0.00205 11 O 0.00143 0.01798 -0.00762 12 O 0.01832 -0.00802 -0.01106 13 O -0.02991 0.00185 0.02116 14 O 0.00039 -0.01322 -0.34382 15 O -0.00012 -0.00588 0.53116 16 O -0.45404 -0.00401 -0.69412 17 O 0.45376 -0.00436 -0.69443 18 O -0.00076 0.04015 -0.01531 19 O -0.00023 -0.12590 0.62114 20 O 0.00714 0.00087 -0.05399 21 O -0.00696 0.00102 -0.05340 22 O 0.00148 -0.05191 -0.00462 23 O 0.00328 -0.00661 0.00773 24 O -0.00329 -0.00549 -0.03270 25 O 0.00338 -0.00661 -0.03169 26 O 0.00704 -0.01047 -0.00527 27 O 0.03418 0.00884 -0.00490 28 O -0.02353 0.01829 0.00693 29 O 0.00003 0.01147 -0.34360 30 O -0.00005 -0.00835 0.52959 31 O -0.45799 -0.00861 -0.68175 32 O 0.45825 -0.00870 -0.68189 33 O -0.00291 0.00086 -0.04349 34 O 0.00177 0.03244 0.70573 35 O -0.01969 0.00197 -0.01940 36 O 0.01976 0.00173 -0.01893 37 O -0.00434 0.05433 0.02985 38 O 0.00132 -0.01148 0.04542 39 O -0.00122 -0.00847 0.00573 40 O -0.00137 -0.00968 0.00090 41 O 0.00443 0.01946 0.01041 42 O -0.02848 -0.01669 -0.00284 43 O 0.06132 -0.01132 0.02896 44 O -0.00003 0.00204 1.41200 45 O 0.00007 0.00780 1.42506 46 O -0.00025 -0.01280 1.38831 47 Ru 0.00006 0.00021 1.69745 48 Ru 0.00033 -0.02037 -2.38660 49 Ru -0.00088 0.07547 0.18442 50 Ru -0.00023 -0.01325 -0.32464 51 Ru -0.00045 0.00002 0.00696 52 Ru -0.00050 -0.01863 0.01221 53 Ru 0.00436 -0.00397 0.00540 54 Ru 0.00771 0.00109 0.02535 55 Ru -0.00002 -0.01384 1.67647 56 Ru 0.00064 0.05730 -2.37527 57 Ru 0.00026 0.00437 0.00558 58 Ru -0.00052 0.04998 -0.32850 59 Ru 0.00151 -0.00403 0.00185 60 Ru -0.00107 -0.01503 -0.02857 61 Ru 0.00236 -0.00332 -0.03474 62 Ru -0.00014 0.01606 1.66749 63 Ru -0.00010 -0.02453 -2.35422 64 Ru 0.00014 -0.05333 0.12787 65 Ru -0.00059 -0.00922 -0.31213 66 Ru 0.00050 0.00020 -0.00797 67 Ru 0.00092 0.03211 0.00438 68 Ru -0.00319 -0.00798 -0.01974 69 O -0.00117 -0.04260 0.00347 70 Ni -0.00207 0.01607 0.00022 71 Ni 0.00272 0.00337 0.01449 72 O 0.00348 0.01967 0.02257 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 O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197599 0.007883 20.155400 ( 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 -0.001435 0.011363 23.390294 ( 0.0000, 0.0000, 0.0000) 9 O 3.200445 0.011799 22.640406 ( 0.0000, 0.0000, 0.0000) 10 O 1.244721 1.552922 21.420771 ( 0.0000, 0.0000, 0.0000) 11 O 5.150913 1.553987 21.419517 ( 0.0000, 0.0000, 0.0000) 12 O 0.003237 -0.010386 25.792067 ( 0.0000, 0.0000, 0.0000) 13 O 4.412786 1.559974 24.705642 ( 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 3.197631 3.123105 20.152576 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002499 3.048886 23.352374 ( 0.0000, 0.0000, 0.0000) 23 O 3.199497 3.113614 22.755019 ( 0.0000, 0.0000, 0.0000) 24 O 1.244307 4.651996 21.420546 ( 0.0000, 0.0000, 0.0000) 25 O 5.151372 4.652439 21.420132 ( 0.0000, 0.0000, 0.0000) 26 O 0.008557 3.061673 25.841307 ( 0.0000, 0.0000, 0.0000) 27 O 4.406349 4.701365 24.724999 ( 0.0000, 0.0000, 0.0000) 28 O 1.990325 4.700671 24.717448 ( 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 3.197331 6.194940 20.166557 ( 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 -0.001651 6.227824 23.386073 ( 0.0000, 0.0000, 0.0000) 38 O 3.198553 6.191692 22.555158 ( 0.0000, 0.0000, 0.0000) 39 O 1.241546 7.772097 21.416571 ( 0.0000, 0.0000, 0.0000) 40 O 5.155824 7.770745 21.414726 ( 0.0000, 0.0000, 0.0000) 41 O 0.003330 6.269236 25.931611 ( 0.0000, 0.0000, 0.0000) 42 O 4.423008 7.775822 24.710795 ( 0.0000, 0.0000, 0.0000) 43 O 1.979122 7.777698 24.710479 ( 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 -0.000881 -0.001213 21.442767 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198499 1.598449 21.445402 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199612 -0.006071 24.509908 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002796 1.589867 24.726712 ( 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 -0.000337 3.109370 21.449513 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198014 4.617667 21.456450 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197049 3.212281 24.976399 ( 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 -0.000119 6.211000 21.456719 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198854 7.762721 21.394484 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000133 7.665847 24.794256 ( 0.0000, 0.0000, 0.0000) 69 O 3.182636 3.067323 26.646015 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.196847 6.225023 24.522572 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000573 4.625003 24.661639 ( 0.0000, 0.0000, 1.1000) 72 O 1.984550 1.559473 24.688788 ( 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 14:34:50 -2.31 +inf -516.654620 3 1 +0.0001 iter: 2 14:35:59 -2.85 -2.52 -518.571104 3 1 +0.0000 iter: 3 14:37:08 -3.27 -1.99 -516.567883 3 1 +0.0001 iter: 4 14:38:18 -3.79 -2.84 -516.538824 2 1 +0.0001 iter: 5 14:39:27 -4.40 -3.15 -516.536679 3 1 +0.0001 iter: 6 14:40:37 -4.59 -3.16 -516.531697 3 1 +0.0001 iter: 7 14:41:46 -5.03 -3.32 -516.531321 2 1 +0.0000 iter: 8 14:42:55 -5.10 -3.36 -516.530043 2 1 +0.0000 iter: 9 14:44:05 -5.50 -3.21 -516.531105 2 1 +0.0000 iter: 10 14:45:15 -5.43 -3.39 -516.529305 2 1 +0.0000 iter: 11 14:46:24 -5.10 -3.48 -516.528967 2 1 +0.0000 iter: 12 14:47:33 -5.07 -3.58 -516.528160 2 1 +0.0001 iter: 13 14:48:43 -5.54 -3.48 -516.530015 2 1 +0.0000 iter: 14 14:49:52 -5.54 -3.58 -516.528586 2 1 +0.0001 iter: 15 14:51:02 -5.29 -3.74 -516.528708 2 1 +0.0000 iter: 16 14:52:10 -5.49 -3.82 -516.528425 2 1 +0.0000 iter: 17 14:53:20 -5.92 -3.77 -516.530106 2 1 -0.0000 iter: 18 14:54:29 -6.13 -3.68 -516.528867 2 1 +0.0000 iter: 19 14:55:38 -6.13 -3.90 -516.529004 2 1 -0.0000 iter: 20 14:56:47 -6.31 -3.92 -516.528833 2 1 -0.0000 iter: 21 14:57:59 -6.74 -3.97 -516.529316 2 1 -0.0000 iter: 22 14:59:12 -6.93 -3.88 -516.528764 2 1 -0.0000 iter: 23 15:00:21 -6.77 -4.00 -516.528833 2 1 -0.0000 iter: 24 15:01:30 -6.61 -4.05 -516.528715 2 1 -0.0000 Converged after 24 iterations. Dipole moment: (-60.252949, -45.612164, -0.184533) |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, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, -0.000001) 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, -0.000002) 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, -0.000009) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000017) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 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, 0.000002) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000032) 54 Ru ( 0.000000, 0.000000, -0.000032) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000005) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, 0.000005) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, 0.000060) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000006) 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: +380.737107 Potential: -538.653142 External: +0.000000 XC: -381.769429 Entropy (-ST): -0.487444 Local: +23.400471 -------------------------- Free energy: -516.772437 Extrapolated: -516.528715 Dipole-layer corrected work functions: 5.696844, 6.256702 eV Spin contamination: 0.000133 electrons Fermi level: -5.97677 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.03932 0.25916 -6.03932 0.25916 0 338 -5.98026 0.17248 -5.98026 0.17247 0 339 -5.95158 0.12555 -5.95158 0.12555 0 340 -5.90659 0.06575 -5.90659 0.06575 1 337 -5.99947 0.20386 -5.99947 0.20386 1 338 -5.98929 0.18743 -5.98930 0.18743 1 339 -5.96523 0.14752 -5.96524 0.14752 1 340 -5.94432 0.11441 -5.94433 0.11441 Gap: 0.015 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.01098 -0.32124 1 O 0.00024 -0.00905 0.54064 2 O -0.46128 0.01184 -0.69156 3 O 0.46087 0.01223 -0.69124 4 O 0.00851 -0.07113 0.05081 5 O -0.00230 -0.00017 0.41428 6 O 0.04486 -0.00410 -0.05404 7 O -0.04494 -0.00427 -0.05461 8 O 0.01782 -0.05529 0.20218 9 O 0.00023 0.02353 -0.02313 10 O 0.01732 -0.04309 -0.03370 11 O -0.02215 -0.06577 -0.02854 12 O -0.01862 0.02777 0.02506 13 O 0.09404 0.00372 0.02443 14 O 0.00013 -0.01179 -0.33572 15 O 0.00016 -0.00646 0.53017 16 O -0.44974 -0.00421 -0.69154 17 O 0.44997 -0.00436 -0.69165 18 O 0.00217 -0.23936 0.00714 19 O 0.00113 -0.12100 0.62093 20 O 0.01736 0.00880 -0.07157 21 O -0.01756 0.00843 -0.07266 22 O 0.00337 0.24494 0.09122 23 O -0.00570 -0.05324 -0.01418 24 O 0.08146 -0.00352 0.07957 25 O -0.08474 -0.00684 0.07360 26 O 0.00468 0.02271 0.21440 27 O -0.04254 0.02575 0.00492 28 O -0.02227 0.04917 -0.01396 29 O -0.00012 0.00837 -0.33732 30 O 0.00041 -0.00970 0.53144 31 O -0.45307 -0.00910 -0.67923 32 O 0.45328 -0.00899 -0.67917 33 O 0.00619 0.11388 -0.04836 34 O 0.00116 0.04040 0.67663 35 O -0.02317 -0.00241 -0.00916 36 O 0.02332 -0.00265 -0.01041 37 O 0.02394 -0.18878 -0.14937 38 O -0.00646 0.18382 0.34022 39 O -0.11374 0.02496 0.01692 40 O 0.07553 0.04092 0.01961 41 O 0.00962 -0.11209 0.09639 42 O 0.09220 0.00984 -0.04846 43 O -0.22057 -0.00527 -0.05847 44 O -0.00015 0.00110 1.39089 45 O 0.00015 0.00865 1.41051 46 O -0.00023 -0.01769 1.37063 47 Ru -0.00005 0.00159 1.71090 48 Ru 0.00062 -0.02614 -2.38608 49 Ru -0.00087 0.07941 0.13903 50 Ru -0.00001 -0.02163 -0.32380 51 Ru 0.03074 0.08953 -0.11116 52 Ru -0.02363 0.07384 -0.00092 53 Ru 0.00767 0.04735 0.01275 54 Ru -0.03894 -0.20883 -0.20567 55 Ru 0.00006 -0.01318 1.69015 56 Ru -0.00020 0.06076 -2.37606 57 Ru 0.00011 0.02053 -0.03592 58 Ru 0.00036 0.04547 -0.33654 59 Ru 0.01786 -0.04574 -0.04467 60 Ru -0.00569 0.03132 -0.05894 61 Ru 0.02709 0.07506 -0.44848 62 Ru -0.00020 0.01471 1.68288 63 Ru -0.00028 -0.01989 -2.35330 64 Ru -0.00051 -0.06017 0.13896 65 Ru 0.00001 0.00718 -0.31202 66 Ru 0.02708 0.00587 0.06753 67 Ru -0.00841 -0.16387 -0.09444 68 Ru 0.04973 0.27459 -0.12956 69 O -0.00348 -0.00934 0.48441 70 Ni 0.03674 -0.08718 -0.08968 71 Ni 0.00922 -0.00539 -0.07281 72 O -0.02315 -0.04303 0.00740 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 O ORu O O Ru RuO 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 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 3.197730 0.003647 20.158140 ( 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 0.000006 0.007889 23.396952 ( 0.0000, 0.0000, 0.0000) 9 O 3.199241 0.012358 22.643718 ( 0.0000, 0.0000, 0.0000) 10 O 1.244570 1.551414 21.420972 ( 0.0000, 0.0000, 0.0000) 11 O 5.150929 1.550714 21.421080 ( 0.0000, 0.0000, 0.0000) 12 O 0.000806 -0.007836 25.793834 ( 0.0000, 0.0000, 0.0000) 13 O 4.416014 1.561045 24.704692 ( 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 3.197799 3.112759 20.155050 ( 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 -0.002288 3.063624 23.356143 ( 0.0000, 0.0000, 0.0000) 23 O 3.198885 3.113141 22.753753 ( 0.0000, 0.0000, 0.0000) 24 O 1.247517 4.651181 21.424179 ( 0.0000, 0.0000, 0.0000) 25 O 5.148096 4.651620 21.423832 ( 0.0000, 0.0000, 0.0000) 26 O 0.008590 3.057583 25.845819 ( 0.0000, 0.0000, 0.0000) 27 O 4.404620 4.702634 24.725060 ( 0.0000, 0.0000, 0.0000) 28 O 1.989695 4.701963 24.714903 ( 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 3.197795 6.199267 20.165995 ( 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 -0.000696 6.218903 23.382445 ( 0.0000, 0.0000, 0.0000) 38 O 3.198262 6.198894 22.562398 ( 0.0000, 0.0000, 0.0000) 39 O 1.238227 7.773182 21.416417 ( 0.0000, 0.0000, 0.0000) 40 O 5.158396 7.772989 21.415741 ( 0.0000, 0.0000, 0.0000) 41 O 0.002990 6.266558 25.928187 ( 0.0000, 0.0000, 0.0000) 42 O 4.425790 7.776440 24.706405 ( 0.0000, 0.0000, 0.0000) 43 O 1.971121 7.777212 24.703329 ( 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 0.000252 0.000699 21.439918 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197931 1.597318 21.448014 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199544 -0.006342 24.514728 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002068 1.588388 24.718598 ( 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 -0.000250 3.109502 21.448967 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197860 4.620327 21.455096 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196992 3.213497 24.972765 ( 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 0.000284 6.209486 21.458661 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198442 7.760191 21.394938 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000796 7.670804 24.790091 ( 0.0000, 0.0000, 0.0000) 69 O 3.182915 3.072272 26.651381 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197504 6.222576 24.517035 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000289 4.624884 24.660286 ( 0.0000, 0.0000, 1.1000) 72 O 1.983909 1.557734 24.685692 ( 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 15:04:07 -2.46 +inf -516.586208 3 1 -0.0000 iter: 2 15:05:16 -3.17 -2.73 -517.098959 4 1 -0.0000 iter: 3 15:06:25 -3.59 -2.25 -516.565118 3 1 -0.0000 iter: 4 15:07:34 -4.30 -2.81 -516.546624 3 1 -0.0000 iter: 5 15:08:43 -4.66 -3.20 -516.544227 3 1 -0.0000 iter: 6 15:09:52 -4.99 -3.33 -516.541439 2 1 -0.0000 iter: 7 15:11:01 -5.43 -3.40 -516.545200 2 1 -0.0000 iter: 8 15:12:09 -5.51 -3.27 -516.541051 2 1 -0.0000 iter: 9 15:13:18 -5.52 -3.50 -516.540973 2 1 -0.0000 iter: 10 15:14:27 -5.49 -3.55 -516.540442 2 1 -0.0000 iter: 11 15:15:36 -5.43 -3.64 -516.540918 2 1 -0.0000 iter: 12 15:16:45 -5.73 -3.60 -516.539484 2 1 -0.0000 iter: 13 15:17:54 -5.56 -3.47 -516.540293 2 1 -0.0000 iter: 14 15:19:03 -5.55 -3.78 -516.539902 2 1 -0.0001 iter: 15 15:20:12 -5.59 -3.89 -516.540272 2 1 -0.0000 iter: 16 15:21:20 -5.75 -3.87 -516.539490 2 1 -0.0001 iter: 17 15:22:29 -6.16 -3.88 -516.539885 2 1 -0.0000 iter: 18 15:23:38 -6.32 -4.01 -516.539641 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-60.293600, -45.347055, -0.196553) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000022) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000014) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000022) 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, -0.000003) 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, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000037) 54 Ru ( 0.000000, 0.000000, -0.000047) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000014) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, -0.000005) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000013) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000007) 67 Ru ( 0.000000, 0.000000, 0.000006) 68 Ru ( 0.000000, 0.000000, 0.000075) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000008) 71 Ni ( 0.000000, 0.000000, -0.000014) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.359347 Potential: -537.551100 External: +0.000000 XC: -381.526742 Entropy (-ST): -0.488408 Local: +23.423059 -------------------------- Free energy: -516.783844 Extrapolated: -516.539641 Dipole-layer corrected work functions: 5.696973, 6.293299 eV Spin contamination: 0.000174 electrons Fermi level: -5.99514 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05734 0.25876 -6.05735 0.25876 0 338 -5.99773 0.17100 -5.99773 0.17099 0 339 -5.97137 0.12779 -5.97137 0.12779 0 340 -5.92649 0.06738 -5.92649 0.06738 1 337 -6.01967 0.20675 -6.01967 0.20676 1 338 -6.00655 0.18561 -6.00655 0.18561 1 339 -5.98383 0.14790 -5.98383 0.14790 1 340 -5.96289 0.11471 -5.96289 0.11471 Gap: 0.014 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00007 -0.00947 -0.31905 1 O -0.00003 -0.01053 0.53213 2 O -0.46182 0.01251 -0.69068 3 O 0.46159 0.01285 -0.69060 4 O -0.00046 0.00425 -0.02564 5 O 0.00171 0.01188 0.35196 6 O 0.04724 -0.01488 -0.05931 7 O -0.04731 -0.01564 -0.05872 8 O -0.01427 0.03446 -0.09535 9 O 0.01005 -0.03196 -0.04916 10 O -0.00850 0.01206 0.01681 11 O 0.00718 0.01864 0.00994 12 O 0.01279 -0.00317 0.02724 13 O -0.02806 0.01072 0.02585 14 O 0.00035 -0.01553 -0.33501 15 O -0.00019 -0.00735 0.53429 16 O -0.44969 -0.00405 -0.69185 17 O 0.44950 -0.00439 -0.69222 18 O -0.00013 0.03587 -0.01367 19 O -0.00053 -0.11797 0.62086 20 O 0.00449 -0.00033 -0.04624 21 O -0.00450 0.00010 -0.04511 22 O -0.00086 -0.09327 -0.01569 23 O 0.00270 -0.00489 0.00110 24 O 0.00759 0.00007 -0.03387 25 O -0.00609 -0.00080 -0.03184 26 O 0.01279 -0.00542 0.00599 27 O 0.03446 0.00731 0.00760 28 O -0.02507 0.01604 0.02032 29 O 0.00008 0.01215 -0.33491 30 O -0.00005 -0.00770 0.53577 31 O -0.45363 -0.00890 -0.67881 32 O 0.45389 -0.00894 -0.67908 33 O -0.00233 -0.00961 -0.01900 34 O 0.00177 0.02697 0.71375 35 O -0.01871 0.00330 -0.01825 36 O 0.01855 0.00310 -0.01760 37 O -0.00806 0.06310 0.03321 38 O 0.00294 -0.01365 -0.04403 39 O -0.00369 -0.00603 0.01263 40 O 0.00096 -0.00944 0.01052 41 O 0.00446 0.04639 0.01227 42 O -0.03937 -0.03449 0.00815 43 O 0.07325 -0.03083 0.04136 44 O -0.00003 0.00241 1.38833 45 O 0.00009 0.00818 1.40038 46 O -0.00023 -0.01407 1.36362 47 Ru 0.00013 0.00044 1.71297 48 Ru 0.00024 -0.02171 -2.38926 49 Ru -0.00184 0.07876 0.17974 50 Ru 0.00005 -0.01617 -0.33193 51 Ru 0.00092 0.02491 0.06069 52 Ru 0.00337 -0.03528 0.03135 53 Ru 0.00954 -0.01175 0.00431 54 Ru 0.01771 0.03450 -0.03816 55 Ru 0.00005 -0.01448 1.69121 56 Ru 0.00051 0.05920 -2.37879 57 Ru -0.00017 0.02691 0.00441 58 Ru 0.00009 0.04835 -0.31769 59 Ru -0.00474 -0.03564 0.01139 60 Ru 0.00152 0.03471 -0.05181 61 Ru -0.01151 -0.02680 -0.00171 62 Ru -0.00013 0.01641 1.68214 63 Ru -0.00011 -0.02430 -2.35523 64 Ru -0.00111 -0.06818 0.12442 65 Ru 0.00013 -0.00490 -0.31568 66 Ru -0.00648 -0.00498 -0.04690 67 Ru 0.00099 -0.00600 0.01486 68 Ru -0.02366 -0.04812 -0.00878 69 O -0.00475 -0.03034 -0.03183 70 Ni 0.00279 0.02051 0.01363 71 Ni 0.00080 -0.00034 0.04429 72 O 0.00273 0.02995 0.03087 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 O ORu O O Ru RuO 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 3.197731 0.004391 20.157919 ( 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 -0.000302 0.008707 23.395613 ( 0.0000, 0.0000, 0.0000) 9 O 3.199539 0.012381 22.643303 ( 0.0000, 0.0000, 0.0000) 10 O 1.244519 1.551586 21.421122 ( 0.0000, 0.0000, 0.0000) 11 O 5.150981 1.551224 21.420999 ( 0.0000, 0.0000, 0.0000) 12 O 0.001217 -0.008350 25.793871 ( 0.0000, 0.0000, 0.0000) 13 O 4.415583 1.560917 24.705155 ( 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 3.197779 3.114272 20.154689 ( 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 -0.002285 3.060846 23.355630 ( 0.0000, 0.0000, 0.0000) 23 O 3.199000 3.113116 22.754139 ( 0.0000, 0.0000, 0.0000) 24 O 1.247154 4.651339 21.423529 ( 0.0000, 0.0000, 0.0000) 25 O 5.148483 4.651765 21.423195 ( 0.0000, 0.0000, 0.0000) 26 O 0.008776 3.058366 25.845681 ( 0.0000, 0.0000, 0.0000) 27 O 4.404971 4.702484 24.725345 ( 0.0000, 0.0000, 0.0000) 28 O 1.989722 4.701880 24.715714 ( 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 3.197722 6.198651 20.166224 ( 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 -0.000892 6.220406 23.382972 ( 0.0000, 0.0000, 0.0000) 38 O 3.198338 6.197788 22.560829 ( 0.0000, 0.0000, 0.0000) 39 O 1.238628 7.773031 21.416645 ( 0.0000, 0.0000, 0.0000) 40 O 5.158048 7.772621 21.415816 ( 0.0000, 0.0000, 0.0000) 41 O 0.003118 6.267080 25.928949 ( 0.0000, 0.0000, 0.0000) 42 O 4.425174 7.775988 24.707171 ( 0.0000, 0.0000, 0.0000) 43 O 1.972643 7.776990 24.704707 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000066 0.000683 21.440830 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198060 1.597360 21.447929 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199700 -0.006323 24.514060 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002349 1.588575 24.719559 ( 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 -0.000290 3.108959 21.449131 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197905 4.620167 21.454746 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196946 3.213132 24.972852 ( 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 0.000182 6.209837 21.457951 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198550 7.760350 21.394897 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000533 7.669838 24.790587 ( 0.0000, 0.0000, 0.0000) 69 O 3.182807 3.071085 26.650837 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197483 6.223049 24.517820 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000366 4.624861 24.660977 ( 0.0000, 0.0000, 1.1000) 72 O 1.983999 1.558134 24.686458 ( 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 15:26:15 -3.53 +inf -517.378011 3 1 -0.0000 iter: 2 15:27:24 -2.46 -2.16 -530.830580 3 1 -0.0000 iter: 3 15:28:33 -2.66 -1.52 -516.555611 3 1 -0.0000 iter: 4 15:29:42 -3.56 -3.13 -516.549518 3 1 -0.0001 iter: 5 15:30:51 -4.05 -3.31 -516.544721 2 1 -0.0001 iter: 6 15:32:00 -4.65 -3.47 -516.551651 3 1 -0.0000 iter: 7 15:33:09 -4.82 -2.95 -516.539756 2 1 -0.0001 iter: 8 15:34:18 -5.39 -3.72 -516.539475 2 1 -0.0000 iter: 9 15:35:27 -5.68 -3.79 -516.539255 2 1 +0.0000 iter: 10 15:36:37 -5.54 -3.87 -516.544594 2 1 +0.0001 iter: 11 15:37:46 -5.92 -3.40 -516.539333 2 1 +0.0001 iter: 12 15:38:55 -6.43 -3.98 -516.539551 2 1 +0.0001 iter: 13 15:40:04 -6.46 -4.19 -516.539658 2 1 +0.0001 Converged after 13 iterations. Dipole moment: (-60.296097, -45.432618, -0.195744) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000046) 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, -0.000002) 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, -0.000007) 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, 0.000003) 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, 0.000018) 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, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, -0.000027) 54 Ru ( 0.000000, 0.000000, -0.000021) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000004) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, 0.000060) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000028) 71 Ni ( 0.000000, 0.000000, -0.000004) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.347211 Potential: -537.524379 External: +0.000000 XC: -381.540156 Entropy (-ST): -0.487459 Local: +23.421395 -------------------------- Free energy: -516.783387 Extrapolated: -516.539658 Dipole-layer corrected work functions: 5.697195, 6.291065 eV Spin contamination: 0.000110 electrons Fermi level: -5.99413 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05676 0.25926 -6.05677 0.25926 0 338 -5.99659 0.17077 -5.99659 0.17077 0 339 -5.96963 0.12663 -5.96962 0.12662 0 340 -5.92478 0.06663 -5.92478 0.06663 1 337 -6.01824 0.20609 -6.01823 0.20608 1 338 -6.00624 0.18676 -6.00624 0.18676 1 339 -5.98287 0.14798 -5.98287 0.14798 1 340 -5.96182 0.11461 -5.96182 0.11461 Gap: 0.014 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 -0.01139 -0.31661 1 O 0.00014 -0.01033 0.53701 2 O -0.46244 0.01227 -0.68923 3 O 0.46215 0.01263 -0.68904 4 O 0.00253 -0.00259 -0.01475 5 O 0.00003 0.00966 0.36576 6 O 0.04351 -0.01123 -0.05429 7 O -0.04354 -0.01156 -0.05379 8 O -0.00674 0.02313 -0.05093 9 O 0.00883 -0.02149 -0.04440 10 O 0.00201 0.00729 -0.00919 11 O -0.00496 0.01118 -0.01822 12 O 0.01115 0.00070 -0.00763 13 O -0.00521 0.00144 0.01864 14 O 0.00032 -0.01094 -0.33172 15 O -0.00008 -0.00596 0.53736 16 O -0.45029 -0.00406 -0.68971 17 O 0.45019 -0.00437 -0.69000 18 O -0.00073 -0.00869 -0.00923 19 O 0.00084 -0.12964 0.62115 20 O 0.01026 0.00292 -0.05846 21 O -0.01022 0.00294 -0.05829 22 O -0.00024 -0.03278 0.00976 23 O 0.00101 -0.01774 0.01822 24 O 0.01433 -0.00151 0.00612 25 O -0.01393 -0.00252 0.00428 26 O 0.00677 0.00936 0.03196 27 O 0.02362 0.00805 0.00496 28 O -0.02223 0.02374 0.01247 29 O -0.00007 0.00915 -0.33238 30 O 0.00008 -0.00848 0.53702 31 O -0.45411 -0.00886 -0.67758 32 O 0.45437 -0.00889 -0.67769 33 O -0.00134 0.01228 -0.03352 34 O 0.00177 0.03962 0.71129 35 O -0.02236 0.00155 -0.01098 36 O 0.02243 0.00123 -0.01107 37 O 0.00406 0.02694 0.01060 38 O -0.00177 0.01486 0.07273 39 O -0.01918 -0.00261 0.01319 40 O 0.00842 -0.00418 0.00602 41 O 0.00935 0.00519 0.02043 42 O 0.00011 -0.02362 -0.01328 43 O 0.01749 -0.02231 0.00536 44 O -0.00006 0.00179 1.38874 45 O 0.00008 0.00820 1.40314 46 O -0.00029 -0.01415 1.36551 47 Ru 0.00005 0.00075 1.70812 48 Ru 0.00043 -0.02244 -2.38190 49 Ru -0.00100 0.07696 0.17925 50 Ru -0.00011 -0.01624 -0.31557 51 Ru 0.01042 0.01654 -0.02800 52 Ru -0.00852 -0.00838 0.00786 53 Ru 0.00089 0.00586 0.00361 54 Ru -0.00726 -0.04356 -0.02871 55 Ru 0.00004 -0.01371 1.68815 56 Ru 0.00035 0.05892 -2.37095 57 Ru -0.00012 0.00849 -0.00794 58 Ru 0.00001 0.04681 -0.32382 59 Ru 0.00523 0.00885 -0.00120 60 Ru -0.00358 0.01224 -0.00892 61 Ru 0.00636 0.02821 -0.07262 62 Ru -0.00011 0.01564 1.67936 63 Ru -0.00018 -0.02355 -2.34884 64 Ru -0.00049 -0.05387 0.12657 65 Ru -0.00016 -0.00223 -0.30264 66 Ru 0.00848 -0.01293 0.02810 67 Ru -0.00458 -0.01934 -0.00904 68 Ru 0.01222 0.05951 -0.03565 69 O -0.00108 -0.03473 0.06256 70 Ni 0.00708 -0.01604 -0.01653 71 Ni 0.00362 0.00105 0.00028 72 O -0.00923 0.01429 0.01897 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 O ORu O O Ru RuO 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 3.197774 0.004662 20.158029 ( 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 -0.000447 0.009198 23.395046 ( 0.0000, 0.0000, 0.0000) 9 O 3.199750 0.012518 22.642969 ( 0.0000, 0.0000, 0.0000) 10 O 1.244486 1.551631 21.421181 ( 0.0000, 0.0000, 0.0000) 11 O 5.150975 1.551415 21.420932 ( 0.0000, 0.0000, 0.0000) 12 O 0.001449 -0.008645 25.793845 ( 0.0000, 0.0000, 0.0000) 13 O 4.415577 1.560796 24.705474 ( 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 3.197769 3.114510 20.154488 ( 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 -0.002236 3.060006 23.355870 ( 0.0000, 0.0000, 0.0000) 23 O 3.199043 3.112906 22.754804 ( 0.0000, 0.0000, 0.0000) 24 O 1.247192 4.651353 21.423504 ( 0.0000, 0.0000, 0.0000) 25 O 5.148459 4.651760 21.423173 ( 0.0000, 0.0000, 0.0000) 26 O 0.008997 3.058685 25.846212 ( 0.0000, 0.0000, 0.0000) 27 O 4.405194 4.702580 24.725663 ( 0.0000, 0.0000, 0.0000) 28 O 1.989635 4.702120 24.716242 ( 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 3.197699 6.198520 20.166123 ( 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 -0.000899 6.220921 23.383161 ( 0.0000, 0.0000, 0.0000) 38 O 3.198337 6.197553 22.560938 ( 0.0000, 0.0000, 0.0000) 39 O 1.238590 7.773004 21.416959 ( 0.0000, 0.0000, 0.0000) 40 O 5.157988 7.772506 21.416063 ( 0.0000, 0.0000, 0.0000) 41 O 0.003277 6.266923 25.929175 ( 0.0000, 0.0000, 0.0000) 42 O 4.425144 7.775600 24.706942 ( 0.0000, 0.0000, 0.0000) 43 O 1.973066 7.776717 24.704867 ( 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 0.000079 0.000645 21.440878 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198014 1.597615 21.447864 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199741 -0.006394 24.513947 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002383 1.588192 24.719925 ( 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 -0.000232 3.109021 21.449276 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197877 4.620030 21.454813 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197046 3.213405 24.972502 ( 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 0.000250 6.209856 21.458210 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198550 7.760221 21.394894 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000631 7.669959 24.790348 ( 0.0000, 0.0000, 0.0000) 69 O 3.182773 3.070289 26.650946 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197524 6.223092 24.517703 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000451 4.624892 24.661127 ( 0.0000, 0.0000, 1.1000) 72 O 1.983959 1.558236 24.686739 ( 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 15:42:43 -4.57 +inf -516.563772 3 1 +0.0001 iter: 2 15:43:52 -3.71 -2.82 -517.279626 3 1 +0.0000 iter: 3 15:45:02 -3.76 -2.19 -516.540352 3 1 +0.0001 iter: 4 15:46:11 -4.58 -3.86 -516.539525 2 1 +0.0001 iter: 5 15:47:20 -5.17 -3.91 -516.539546 2 1 +0.0001 iter: 6 15:48:30 -5.55 -4.18 -516.539351 2 1 +0.0000 iter: 7 15:49:39 -6.23 -4.28 -516.539735 2 1 +0.0000 Converged after 7 iterations. Dipole moment: (-60.338775, -45.472792, -0.197446) |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, -0.000000) 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, -0.000010) 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, 0.000003) 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, 0.000021) 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, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000003) 53 Ru ( 0.000000, 0.000000, -0.000033) 54 Ru ( 0.000000, 0.000000, -0.000029) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000005) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000007) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 Ru ( 0.000000, 0.000000, 0.000070) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000043) 71 Ni ( 0.000000, 0.000000, -0.000010) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.951417 Potential: -537.170882 External: +0.000000 XC: -381.501989 Entropy (-ST): -0.487483 Local: +23.425460 -------------------------- Free energy: -516.783477 Extrapolated: -516.539735 Dipole-layer corrected work functions: 5.695086, 6.294120 eV Spin contamination: 0.000150 electrons Fermi level: -5.99460 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05769 0.25978 -6.05770 0.25978 0 338 -5.99680 0.17033 -5.99680 0.17032 0 339 -5.96971 0.12601 -5.96970 0.12601 0 340 -5.92529 0.06667 -5.92529 0.06667 1 337 -6.01822 0.20532 -6.01822 0.20531 1 338 -6.00678 0.18687 -6.00678 0.18687 1 339 -5.98344 0.14814 -5.98344 0.14814 1 340 -5.96241 0.11479 -5.96241 0.11479 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 -0.01086 -0.32156 1 O 0.00000 -0.01047 0.52944 2 O -0.46142 0.01231 -0.69151 3 O 0.46108 0.01266 -0.69134 4 O 0.00230 -0.01333 -0.01383 5 O 0.00034 0.00909 0.37457 6 O 0.04541 -0.01147 -0.05968 7 O -0.04534 -0.01209 -0.05936 8 O -0.00594 0.01935 0.00023 9 O 0.00967 -0.01708 -0.05233 10 O 0.00912 -0.00403 -0.00283 11 O -0.00830 -0.00141 -0.00969 12 O 0.00913 -0.00201 -0.00200 13 O 0.01074 -0.00898 0.02594 14 O 0.00039 -0.01321 -0.33760 15 O -0.00012 -0.00627 0.52697 16 O -0.44934 -0.00413 -0.69265 17 O 0.44926 -0.00442 -0.69295 18 O 0.00009 -0.04442 -0.00753 19 O -0.00015 -0.12003 0.62074 20 O 0.00925 0.00276 -0.05413 21 O -0.00916 0.00291 -0.05408 22 O 0.00005 0.01003 0.02048 23 O 0.00137 -0.02445 0.02652 24 O 0.01538 -0.00831 -0.00578 25 O -0.01532 -0.01168 -0.00588 26 O 0.01179 -0.00954 0.07117 27 O 0.02195 0.00833 0.00594 28 O -0.03019 0.02841 0.01229 29 O 0.00009 0.01111 -0.33801 30 O 0.00006 -0.00796 0.52623 31 O -0.45330 -0.00890 -0.67931 32 O 0.45353 -0.00889 -0.67946 33 O -0.00041 0.02639 -0.03704 34 O 0.00147 0.03166 0.68904 35 O -0.02027 0.00111 -0.01717 36 O 0.02040 0.00095 -0.01705 37 O 0.00243 -0.00368 -0.02959 38 O -0.00034 0.03682 0.11547 39 O -0.02420 0.00382 0.01236 40 O 0.01064 0.00436 0.00980 41 O 0.00843 -0.01602 0.03342 42 O 0.00662 -0.02129 -0.01981 43 O -0.01567 -0.01558 0.00285 44 O -0.00010 0.00141 1.40459 45 O 0.00009 0.00885 1.41913 46 O -0.00024 -0.01476 1.37902 47 Ru 0.00001 0.00051 1.71549 48 Ru 0.00055 -0.02233 -2.37839 49 Ru -0.00057 0.07870 0.17055 50 Ru -0.00064 -0.01720 -0.32751 51 Ru 0.00647 0.02793 -0.01902 52 Ru -0.00394 -0.01152 0.01515 53 Ru 0.00403 0.01011 0.00552 54 Ru -0.00602 -0.02393 -0.02928 55 Ru 0.00001 -0.01399 1.69461 56 Ru 0.00042 0.05761 -2.37026 57 Ru 0.00066 0.01396 -0.00871 58 Ru -0.00053 0.04721 -0.32590 59 Ru 0.00242 -0.00352 -0.00887 60 Ru 0.00074 0.01580 -0.03231 61 Ru 0.00310 0.00496 -0.05081 62 Ru -0.00019 0.01613 1.68629 63 Ru -0.00003 -0.02217 -2.34654 64 Ru -0.00006 -0.05991 0.13066 65 Ru -0.00067 -0.00174 -0.31615 66 Ru 0.00319 -0.01428 0.01152 67 Ru -0.00102 -0.01663 -0.01338 68 Ru 0.00707 0.03804 -0.02074 69 O -0.00409 -0.03760 0.05763 70 Ni 0.00949 -0.01700 -0.01967 71 Ni 0.00412 0.00104 0.00633 72 O -0.00660 -0.00964 0.02458 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 O ORu O O Ru RuO 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 3.198356 0.006852 20.159780 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.002406 0.015545 23.390239 ( 0.0000, 0.0000, 0.0000) 9 O 3.202514 0.014296 22.637283 ( 0.0000, 0.0000, 0.0000) 10 O 1.244173 1.551573 21.422800 ( 0.0000, 0.0000, 0.0000) 11 O 5.150923 1.552910 21.421185 ( 0.0000, 0.0000, 0.0000) 12 O 0.004271 -0.012775 25.794198 ( 0.0000, 0.0000, 0.0000) 13 O 4.416379 1.559004 24.710538 ( 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 3.197711 3.114611 20.151915 ( 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 -0.001376 3.053202 23.360782 ( 0.0000, 0.0000, 0.0000) 23 O 3.199566 3.109442 22.764727 ( 0.0000, 0.0000, 0.0000) 24 O 1.248760 4.650937 21.422652 ( 0.0000, 0.0000, 0.0000) 25 O 5.147056 4.650956 21.422564 ( 0.0000, 0.0000, 0.0000) 26 O 0.012575 3.060715 25.856286 ( 0.0000, 0.0000, 0.0000) 27 O 4.408198 4.704680 24.730293 ( 0.0000, 0.0000, 0.0000) 28 O 1.987827 4.706338 24.723102 ( 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 3.197503 6.198184 20.164168 ( 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 -0.000979 6.225748 23.383822 ( 0.0000, 0.0000, 0.0000) 38 O 3.198319 6.196727 22.565691 ( 0.0000, 0.0000, 0.0000) 39 O 1.237196 7.773031 21.421344 ( 0.0000, 0.0000, 0.0000) 40 O 5.157807 7.771706 21.420052 ( 0.0000, 0.0000, 0.0000) 41 O 0.005268 6.263287 25.931922 ( 0.0000, 0.0000, 0.0000) 42 O 4.425375 7.770431 24.701863 ( 0.0000, 0.0000, 0.0000) 43 O 1.976437 7.773093 24.705484 ( 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 0.000255 0.000755 21.441858 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197516 1.601569 21.447839 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200543 -0.007342 24.512099 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003113 1.583890 24.724867 ( 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 3.109650 21.451619 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197645 4.618445 21.454964 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198348 3.216324 24.968736 ( 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 0.000960 6.209413 21.461275 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198632 7.757842 21.394426 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001678 7.670433 24.787637 ( 0.0000, 0.0000, 0.0000) 69 O 3.182322 3.059859 26.652422 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198120 6.223863 24.514712 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.001609 4.625269 24.663014 ( 0.0000, 0.0000, 1.1000) 72 O 1.983603 1.558458 24.690265 ( 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 15:52:16 -2.48 +inf -519.588731 2 1 +0.0001 iter: 2 15:53:25 -1.64 -1.80 -573.730272 37 1 +0.0001 iter: 3 15:54:34 -1.87 -1.31 -517.564937 36 1 +0.0000 iter: 4 15:55:43 -2.50 -2.13 -516.700112 3 1 +0.0001 iter: 5 15:56:52 -2.75 -2.56 -516.601149 3 1 +0.0001 iter: 6 15:58:01 -3.95 -2.63 -516.568056 2 1 +0.0001 iter: 7 15:59:09 -4.09 -2.94 -516.539768 3 1 +0.0002 iter: 8 16:00:18 -4.75 -3.25 -516.540074 2 1 +0.0001 iter: 9 16:01:27 -4.88 -3.35 -516.536642 2 1 +0.0001 iter: 10 16:02:36 -5.27 -3.40 -516.537318 2 1 +0.0001 iter: 11 16:03:45 -5.57 -3.47 -516.536294 2 1 +0.0001 iter: 12 16:04:53 -5.79 -3.54 -516.537190 2 1 -0.0000 iter: 13 16:06:02 -5.89 -3.54 -516.536108 2 1 -0.0000 iter: 14 16:07:11 -5.88 -3.64 -516.536594 2 1 +0.0000 iter: 15 16:08:20 -5.63 -3.66 -516.535587 2 1 -0.0000 iter: 16 16:09:29 -5.64 -3.79 -516.535947 2 1 -0.0000 iter: 17 16:10:37 -5.79 -3.84 -516.535098 2 1 -0.0000 iter: 18 16:11:46 -5.84 -3.84 -516.535348 2 1 -0.0001 iter: 19 16:12:54 -6.14 -3.98 -516.535015 2 1 -0.0000 iter: 20 16:14:03 -6.23 -3.92 -516.535269 2 1 -0.0001 iter: 21 16:15:12 -6.69 -4.02 -516.535099 2 1 +0.0000 Converged after 21 iterations. Dipole moment: (-60.904996, -45.888107, -0.206025) |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, -0.000001) 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, 0.000001) 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, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 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, 0.000003) 28 O ( 0.000000, 0.000000, 0.000003) 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, 0.000001) 38 O ( 0.000000, 0.000000, 0.000006) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000018) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000004) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000013) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000041) 54 Ru ( 0.000000, 0.000000, -0.000041) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000014) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000007) 60 Ru ( 0.000000, 0.000000, -0.000010) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, -0.000021) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000059) 69 O ( 0.000000, 0.000000, -0.000002) 70 Ni ( 0.000000, 0.000000, 0.000106) 71 Ni ( 0.000000, 0.000000, -0.000022) 72 O ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.179444 Potential: -535.751338 External: +0.000000 XC: -381.160640 Entropy (-ST): -0.488578 Local: +23.441724 -------------------------- Free energy: -516.779388 Extrapolated: -516.535099 Dipole-layer corrected work functions: 5.693644, 6.318707 eV Spin contamination: 0.000258 electrons Fermi level: -6.00618 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06799 0.25830 -6.06800 0.25832 0 338 -6.00925 0.17179 -6.00925 0.17179 0 339 -5.98044 0.12469 -5.98043 0.12469 0 340 -5.93669 0.06648 -5.93668 0.06648 1 337 -6.03011 0.20581 -6.03010 0.20579 1 338 -6.01769 0.18577 -6.01769 0.18577 1 339 -5.99472 0.14765 -5.99472 0.14766 1 340 -5.97360 0.11422 -5.97361 0.11423 Gap: 0.015 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 -0.01026 -0.31396 1 O -0.00036 -0.01171 0.53012 2 O -0.46429 0.01274 -0.68101 3 O 0.46366 0.01303 -0.68076 4 O -0.01143 -0.05531 -0.05517 5 O 0.00321 0.00005 0.38918 6 O 0.04475 -0.01401 -0.06329 7 O -0.04483 -0.01536 -0.06007 8 O 0.03071 -0.05753 0.15866 9 O -0.01727 -0.04102 0.06445 10 O 0.02451 0.01909 -0.03275 11 O -0.00341 0.01334 -0.03019 12 O -0.01427 -0.00082 -0.02140 13 O 0.00982 -0.01906 -0.01124 14 O 0.00062 -0.01136 -0.33145 15 O -0.00013 -0.00700 0.53459 16 O -0.45125 -0.00443 -0.68255 17 O 0.45156 -0.00477 -0.68273 18 O -0.00682 -0.03222 0.04701 19 O 0.00452 -0.11676 0.63704 20 O 0.01080 0.00279 -0.06270 21 O -0.01128 0.00284 -0.06238 22 O -0.00446 0.12801 -0.02526 23 O 0.00473 0.06711 -0.12949 24 O -0.01711 -0.01211 0.05037 25 O 0.02834 -0.00841 0.04498 26 O -0.02759 -0.13397 -0.15705 27 O -0.02821 0.00584 -0.00872 28 O 0.05225 0.00266 -0.01548 29 O 0.00013 0.00858 -0.33321 30 O 0.00024 -0.00563 0.53457 31 O -0.45581 -0.00939 -0.66872 32 O 0.45594 -0.00921 -0.66864 33 O -0.00394 0.02277 0.05030 34 O 0.00386 0.03833 0.72054 35 O -0.02479 0.00585 -0.01106 36 O 0.02485 0.00651 -0.00893 37 O 0.01636 -0.12275 -0.03701 38 O -0.01184 -0.01485 -0.08381 39 O 0.04037 0.00304 -0.03175 40 O 0.00741 0.00316 -0.04217 41 O -0.00266 0.11771 -0.09013 42 O 0.05417 0.06688 0.02889 43 O -0.08913 0.05833 -0.03161 44 O -0.00011 0.00176 1.38636 45 O 0.00004 0.00762 1.40405 46 O -0.00082 -0.01439 1.36260 47 Ru -0.00005 0.00114 1.73353 48 Ru 0.00113 -0.02443 -2.38319 49 Ru -0.00070 0.08153 0.19227 50 Ru -0.00081 -0.01721 -0.31899 51 Ru -0.02167 0.04557 -0.09677 52 Ru 0.00662 -0.02808 0.02634 53 Ru 0.00099 0.03381 -0.05058 54 Ru -0.01283 0.15374 0.08544 55 Ru 0.00016 -0.01358 1.71518 56 Ru 0.00014 0.06015 -2.37642 57 Ru 0.00044 0.01715 -0.05314 58 Ru -0.00034 0.04704 -0.32294 59 Ru -0.01281 -0.02268 0.00594 60 Ru 0.01209 0.01386 0.03499 61 Ru -0.01559 -0.03114 0.23591 62 Ru -0.00008 0.01542 1.70615 63 Ru 0.00034 -0.02267 -2.35064 64 Ru -0.00095 -0.06571 0.09940 65 Ru -0.00114 -0.00214 -0.30360 66 Ru -0.02274 -0.03489 -0.04931 67 Ru -0.01552 0.03283 -0.01941 68 Ru 0.00865 -0.09231 0.09557 69 O 0.01397 0.05156 -0.24657 70 Ni 0.01347 -0.07194 0.04344 71 Ni -0.00071 -0.03277 0.02197 72 O 0.00857 -0.05977 0.01978 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 O ORu O O Ru RuO 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 3.197920 0.005016 20.158419 ( 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 -0.000854 0.010790 23.394048 ( 0.0000, 0.0000, 0.0000) 9 O 3.200470 0.012801 22.641575 ( 0.0000, 0.0000, 0.0000) 10 O 1.244475 1.551709 21.421460 ( 0.0000, 0.0000, 0.0000) 11 O 5.150915 1.551882 21.420840 ( 0.0000, 0.0000, 0.0000) 12 O 0.002149 -0.009685 25.793935 ( 0.0000, 0.0000, 0.0000) 13 O 4.415910 1.560294 24.706887 ( 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 3.197731 3.114128 20.154008 ( 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 -0.002010 3.058629 23.357304 ( 0.0000, 0.0000, 0.0000) 23 O 3.199189 3.112070 22.757163 ( 0.0000, 0.0000, 0.0000) 24 O 1.247715 4.651147 21.423648 ( 0.0000, 0.0000, 0.0000) 25 O 5.148019 4.651461 21.423354 ( 0.0000, 0.0000, 0.0000) 26 O 0.009942 3.058812 25.848752 ( 0.0000, 0.0000, 0.0000) 27 O 4.406039 4.703300 24.726984 ( 0.0000, 0.0000, 0.0000) 28 O 1.989168 4.703511 24.718123 ( 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 3.197641 6.198620 20.165492 ( 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 -0.000801 6.221764 23.383220 ( 0.0000, 0.0000, 0.0000) 38 O 3.198272 6.197559 22.562482 ( 0.0000, 0.0000, 0.0000) 39 O 1.238109 7.773036 21.418141 ( 0.0000, 0.0000, 0.0000) 40 O 5.158103 7.772329 21.417090 ( 0.0000, 0.0000, 0.0000) 41 O 0.003869 6.266316 25.929584 ( 0.0000, 0.0000, 0.0000) 42 O 4.425456 7.774219 24.705396 ( 0.0000, 0.0000, 0.0000) 43 O 1.973626 7.775716 24.704670 ( 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 0.000181 0.001007 21.440590 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197815 1.598701 21.448015 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199972 -0.006566 24.513369 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002470 1.587247 24.721030 ( 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 -0.000076 3.109188 21.449944 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197823 4.619761 21.454846 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197387 3.214307 24.971635 ( 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 0.000445 6.209477 21.459152 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198468 7.759307 21.394562 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001055 7.670247 24.789591 ( 0.0000, 0.0000, 0.0000) 69 O 3.182691 3.067558 26.651072 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197817 6.222903 24.516716 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000778 4.624881 24.661701 ( 0.0000, 0.0000, 1.1000) 72 O 1.983819 1.558173 24.687785 ( 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 16:17:50 -2.65 +inf -519.974657 3 1 -0.0000 iter: 2 16:18:59 -1.87 -1.88 -555.328889 4 1 -0.0000 iter: 3 16:20:08 -2.11 -1.36 -516.638220 4 1 +0.0000 iter: 4 16:21:17 -2.99 -2.67 -516.574112 3 1 +0.0001 iter: 5 16:22:26 -3.56 -2.96 -516.561150 3 1 +0.0001 iter: 6 16:23:35 -4.11 -3.07 -516.579815 3 1 +0.0001 iter: 7 16:24:44 -4.33 -2.74 -516.543176 3 1 +0.0002 iter: 8 16:25:53 -4.92 -3.41 -516.541440 3 1 +0.0001 iter: 9 16:27:02 -5.17 -3.47 -516.540699 2 1 +0.0000 iter: 10 16:28:10 -5.55 -3.54 -516.540014 2 1 +0.0000 iter: 11 16:29:19 -5.77 -3.48 -516.542438 2 1 +0.0001 iter: 12 16:30:29 -5.75 -3.51 -516.540693 2 1 +0.0002 iter: 13 16:31:37 -5.63 -3.71 -516.540700 2 1 +0.0001 iter: 14 16:32:46 -5.88 -3.74 -516.540118 2 1 +0.0001 iter: 15 16:33:55 -6.36 -3.83 -516.540887 2 1 -0.0000 iter: 16 16:35:04 -6.47 -3.74 -516.540306 2 1 -0.0001 iter: 17 16:36:13 -6.18 -3.87 -516.540316 2 1 -0.0001 iter: 18 16:37:22 -6.08 -3.91 -516.539892 2 1 -0.0000 iter: 19 16:38:31 -6.43 -4.03 -516.540405 2 1 +0.0000 Converged after 19 iterations. Dipole moment: (-60.507383, -45.574228, -0.201089) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000003) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 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, -0.000005) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 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, 0.000017) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000023) 54 Ru ( 0.000000, 0.000000, -0.000026) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000005) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 Ru ( 0.000000, 0.000000, 0.000052) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000033) 71 Ni ( 0.000000, 0.000000, -0.000027) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.116487 Potential: -537.383758 External: +0.000000 XC: -381.444857 Entropy (-ST): -0.486978 Local: +23.415212 -------------------------- Free energy: -516.783894 Extrapolated: -516.540405 Dipole-layer corrected work functions: 5.692185, 6.302271 eV Spin contamination: 0.000138 electrons Fermi level: -5.99723 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06095 0.26050 -6.06095 0.26050 0 338 -5.99959 0.17061 -5.99959 0.17060 0 339 -5.97123 0.12429 -5.97123 0.12429 0 340 -5.92782 0.06657 -5.92782 0.06656 1 337 -6.02029 0.20443 -6.02029 0.20443 1 338 -6.00985 0.18759 -6.00985 0.18759 1 339 -5.98616 0.14829 -5.98616 0.14829 1 340 -5.96496 0.11468 -5.96496 0.11468 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.01093 -0.31253 1 O -0.00016 -0.01138 0.53014 2 O -0.46379 0.01250 -0.68268 3 O 0.46341 0.01279 -0.68250 4 O -0.00144 -0.03547 -0.01918 5 O 0.00130 0.00956 0.37536 6 O 0.04370 -0.01132 -0.05399 7 O -0.04352 -0.01197 -0.05377 8 O 0.00556 -0.03093 0.04756 9 O -0.00058 -0.02460 -0.00783 10 O 0.00440 -0.00491 -0.00481 11 O 0.00018 -0.01506 -0.00232 12 O -0.00535 0.01662 0.00239 13 O -0.01092 0.00675 -0.02098 14 O 0.00023 -0.01120 -0.32871 15 O -0.00010 -0.00598 0.53267 16 O -0.45130 -0.00422 -0.68364 17 O 0.45133 -0.00455 -0.68388 18 O 0.00005 -0.03442 0.00748 19 O 0.00017 -0.12051 0.62910 20 O 0.01068 0.00234 -0.05117 21 O -0.01066 0.00261 -0.05097 22 O -0.00233 0.05631 -0.01891 23 O 0.00023 0.00681 -0.07304 24 O -0.00366 -0.00362 0.00193 25 O 0.00422 -0.00234 0.00050 26 O -0.00470 -0.04570 -0.01455 27 O 0.00112 0.00986 -0.01447 28 O -0.00537 0.01010 -0.00988 29 O -0.00003 0.00910 -0.32882 30 O 0.00006 -0.00745 0.53038 31 O -0.45532 -0.00899 -0.67052 32 O 0.45554 -0.00893 -0.67061 33 O 0.00020 0.02111 -0.00879 34 O 0.00227 0.03212 0.70530 35 O -0.02251 0.00132 -0.01239 36 O 0.02270 0.00108 -0.01263 37 O 0.00098 -0.04591 -0.02390 38 O 0.00208 0.03037 0.05775 39 O -0.00056 0.00536 -0.00598 40 O 0.01184 0.01129 -0.00294 41 O 0.00518 0.02524 -0.01258 42 O 0.00499 0.02054 -0.00153 43 O -0.03695 0.01582 -0.00519 44 O -0.00012 0.00118 1.41006 45 O 0.00009 0.00883 1.42464 46 O -0.00029 -0.01448 1.38481 47 Ru 0.00003 0.00071 1.71594 48 Ru 0.00056 -0.02190 -2.36499 49 Ru 0.00029 0.08232 0.18556 50 Ru -0.00086 -0.01644 -0.31318 51 Ru -0.00261 0.02218 0.00195 52 Ru 0.00181 -0.03165 0.01917 53 Ru 0.00766 0.01169 0.01050 54 Ru 0.00331 -0.00244 0.01694 55 Ru 0.00007 -0.01382 1.69647 56 Ru 0.00035 0.05705 -2.35729 57 Ru 0.00079 0.01154 -0.00412 58 Ru -0.00031 0.04662 -0.31326 59 Ru -0.00088 -0.01743 -0.00031 60 Ru 0.00197 0.02060 -0.02127 61 Ru -0.00254 -0.01279 0.01264 62 Ru -0.00014 0.01583 1.68741 63 Ru 0.00009 -0.02199 -2.33373 64 Ru -0.00012 -0.06015 0.13119 65 Ru -0.00087 -0.00242 -0.30170 66 Ru -0.00083 0.00446 0.02084 67 Ru 0.00521 0.01336 0.01424 68 Ru 0.00566 -0.02161 -0.00026 69 O -0.00232 0.02434 -0.02590 70 Ni 0.00703 -0.00996 0.00373 71 Ni 0.00427 0.00207 0.01910 72 O 0.01666 -0.01018 -0.00217 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 O ORu O O Ru RuO 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 3.197767 0.003926 20.158152 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000100 0.008200 23.395850 ( 0.0000, 0.0000, 0.0000) 9 O 3.199588 0.012196 22.643985 ( 0.0000, 0.0000, 0.0000) 10 O 1.244459 1.551558 21.420887 ( 0.0000, 0.0000, 0.0000) 11 O 5.150990 1.551022 21.420827 ( 0.0000, 0.0000, 0.0000) 12 O 0.001044 -0.007892 25.794070 ( 0.0000, 0.0000, 0.0000) 13 O 4.415602 1.561150 24.704632 ( 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 3.197776 3.113480 20.154962 ( 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 -0.002301 3.061574 23.355588 ( 0.0000, 0.0000, 0.0000) 23 O 3.198979 3.113194 22.752990 ( 0.0000, 0.0000, 0.0000) 24 O 1.247254 4.651281 21.424262 ( 0.0000, 0.0000, 0.0000) 25 O 5.148407 4.651761 21.423868 ( 0.0000, 0.0000, 0.0000) 26 O 0.008805 3.057872 25.845697 ( 0.0000, 0.0000, 0.0000) 27 O 4.404971 4.702770 24.725420 ( 0.0000, 0.0000, 0.0000) 28 O 1.989702 4.702274 24.715853 ( 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 3.197746 6.198853 20.165923 ( 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 -0.000748 6.219507 23.382895 ( 0.0000, 0.0000, 0.0000) 38 O 3.198335 6.198429 22.561694 ( 0.0000, 0.0000, 0.0000) 39 O 1.238352 7.773145 21.416742 ( 0.0000, 0.0000, 0.0000) 40 O 5.158406 7.772819 21.415954 ( 0.0000, 0.0000, 0.0000) 41 O 0.003383 6.267584 25.928345 ( 0.0000, 0.0000, 0.0000) 42 O 4.425449 7.775858 24.706742 ( 0.0000, 0.0000, 0.0000) 43 O 1.972039 7.776757 24.703989 ( 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 0.000244 0.001244 21.440459 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197918 1.596943 21.448284 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199823 -0.006286 24.515816 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002282 1.587842 24.718979 ( 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 -0.000220 3.108830 21.449190 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197852 4.620777 21.454514 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196969 3.213495 24.972091 ( 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 0.000341 6.209751 21.458998 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198538 7.759962 21.395120 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000865 7.670465 24.789867 ( 0.0000, 0.0000, 0.0000) 69 O 3.182750 3.071369 26.650975 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197750 6.222534 24.517342 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000462 4.624890 24.661478 ( 0.0000, 0.0000, 1.1000) 72 O 1.984119 1.558199 24.686217 ( 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 16:41:08 -2.79 +inf -523.151479 2 1 +0.0000 iter: 2 16:42:16 -1.35 -1.65 -624.656614 35 1 +0.0000 iter: 3 16:43:25 -1.71 -1.21 -518.748857 36 1 +0.0000 iter: 4 16:44:34 -2.36 -2.00 -517.102427 4 1 +0.0000 iter: 5 16:45:42 -2.35 -2.29 -516.984552 3 1 +0.0001 iter: 6 16:46:52 -3.49 -2.25 -516.568278 3 1 +0.0000 iter: 7 16:48:01 -4.08 -3.02 -516.553821 2 1 +0.0001 iter: 8 16:49:10 -4.22 -3.20 -516.543840 3 1 +0.0001 iter: 9 16:50:19 -4.87 -3.30 -516.549564 2 1 +0.0001 iter: 10 16:51:28 -5.09 -3.23 -516.542119 2 1 +0.0001 iter: 11 16:52:37 -5.11 -3.41 -516.540966 3 1 +0.0001 iter: 12 16:53:45 -5.18 -3.58 -516.541157 2 1 +0.0001 iter: 13 16:54:54 -5.77 -3.65 -516.540227 2 1 +0.0000 iter: 14 16:56:04 -5.66 -3.50 -516.542117 2 1 -0.0000 iter: 15 16:57:13 -6.00 -3.60 -516.541620 2 1 +0.0000 iter: 16 16:58:21 -6.26 -3.70 -516.541069 2 1 -0.0000 iter: 17 16:59:30 -6.34 -3.81 -516.540544 2 1 -0.0000 iter: 18 17:00:39 -6.46 -3.92 -516.540318 2 1 -0.0000 iter: 19 17:01:48 -6.62 -3.97 -516.540070 2 1 -0.0000 iter: 20 17:02:57 -6.89 -4.03 -516.540565 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-60.350435, -45.418011, -0.197340) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000026) 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, -0.000003) 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, -0.000003) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 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, 0.000009) 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, -0.000001) 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, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000013) 54 Ru ( 0.000000, 0.000000, -0.000013) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 Ru ( 0.000000, 0.000000, 0.000027) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, 0.000004) 71 Ni ( 0.000000, 0.000000, -0.000022) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.732684 Potential: -537.905099 External: +0.000000 XC: -381.539622 Entropy (-ST): -0.486459 Local: +23.414700 -------------------------- Free energy: -516.783795 Extrapolated: -516.540565 Dipole-layer corrected work functions: 5.696751, 6.295465 eV Spin contamination: 0.000058 electrons Fermi level: -5.99611 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05989 0.26057 -6.05989 0.26057 0 338 -5.99790 0.16965 -5.99790 0.16965 0 339 -5.97096 0.12562 -5.97097 0.12563 0 340 -5.92691 0.06679 -5.92691 0.06679 1 337 -6.01957 0.20507 -6.01957 0.20507 1 338 -6.00898 0.18800 -6.00898 0.18801 1 339 -5.98503 0.14828 -5.98503 0.14828 1 340 -5.96394 0.11483 -5.96394 0.11483 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.01103 -0.32983 1 O 0.00006 -0.01068 0.52955 2 O -0.46283 0.01218 -0.68539 3 O 0.46254 0.01253 -0.68524 4 O -0.00036 -0.03034 -0.01431 5 O 0.00080 0.01251 0.37681 6 O 0.04289 -0.01178 -0.05725 7 O -0.04281 -0.01230 -0.05669 8 O 0.00106 -0.02269 0.02148 9 O -0.00139 -0.02818 -0.01113 10 O 0.00564 -0.00633 -0.00463 11 O -0.00393 -0.01789 -0.00402 12 O -0.00071 0.01515 -0.00162 13 O 0.00087 0.01889 -0.00773 14 O 0.00030 -0.01164 -0.34523 15 O -0.00005 -0.00560 0.53141 16 O -0.45053 -0.00413 -0.68591 17 O 0.45042 -0.00444 -0.68618 18 O 0.00031 -0.03222 0.00132 19 O -0.00009 -0.12588 0.62503 20 O 0.00810 0.00210 -0.05462 21 O -0.00805 0.00227 -0.05419 22 O -0.00232 0.06044 0.01415 23 O -0.00213 0.00267 -0.05169 24 O 0.00718 -0.00196 -0.00326 25 O -0.00841 -0.00115 -0.00458 26 O -0.00228 -0.02255 -0.01044 27 O 0.00329 0.01612 -0.02277 28 O -0.01106 0.01456 -0.02129 29 O 0.00001 0.00997 -0.34529 30 O 0.00007 -0.00821 0.52970 31 O -0.45452 -0.00863 -0.67359 32 O 0.45475 -0.00866 -0.67369 33 O 0.00028 0.01955 -0.02124 34 O 0.00188 0.03459 0.70248 35 O -0.02225 0.00148 -0.01627 36 O 0.02231 0.00124 -0.01609 37 O 0.00006 -0.04730 -0.00460 38 O 0.00001 0.03817 0.09600 39 O -0.01139 0.00263 -0.00233 40 O 0.01373 0.00994 -0.00291 41 O 0.00109 0.00480 -0.00565 42 O 0.00028 0.01002 -0.00447 43 O -0.02951 0.00280 -0.00337 44 O -0.00010 0.00134 1.41655 45 O 0.00009 0.00866 1.43081 46 O -0.00029 -0.01391 1.39313 47 Ru 0.00004 0.00039 1.69749 48 Ru 0.00046 -0.02130 -2.36630 49 Ru -0.00089 0.07721 0.17638 50 Ru -0.00027 -0.01552 -0.32873 51 Ru 0.00283 -0.00157 -0.01633 52 Ru -0.00308 0.00481 0.00359 53 Ru -0.00055 -0.00048 -0.04026 54 Ru -0.00255 -0.00246 0.00353 55 Ru 0.00001 -0.01358 1.67773 56 Ru 0.00045 0.05728 -2.35612 57 Ru 0.00033 0.00902 -0.00925 58 Ru -0.00028 0.04824 -0.33006 59 Ru 0.00303 0.01391 0.00543 60 Ru -0.00063 -0.00576 -0.00980 61 Ru 0.00676 0.01332 -0.01922 62 Ru -0.00016 0.01579 1.66898 63 Ru -0.00007 -0.02305 -2.33455 64 Ru -0.00019 -0.05697 0.12121 65 Ru -0.00043 -0.00468 -0.31366 66 Ru 0.00335 -0.01439 0.00607 67 Ru -0.00279 -0.00496 -0.00345 68 Ru 0.00745 0.01677 -0.02721 69 O 0.00073 0.00806 0.01981 70 Ni 0.00271 -0.00498 -0.00665 71 Ni 0.00206 -0.00104 -0.02225 72 O 0.00680 0.00693 -0.00486 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 O ORu O O Ru RuO 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 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 0.001454 20.158119 ( 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 0.001108 0.003417 23.399021 ( 0.0000, 0.0000, 0.0000) 9 O 3.197970 0.010986 22.647593 ( 0.0000, 0.0000, 0.0000) 10 O 1.244334 1.551121 21.420012 ( 0.0000, 0.0000, 0.0000) 11 O 5.151170 1.549130 21.420888 ( 0.0000, 0.0000, 0.0000) 12 O -0.000839 -0.004465 25.794056 ( 0.0000, 0.0000, 0.0000) 13 O 4.415141 1.562953 24.701070 ( 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 3.197856 3.111781 20.156681 ( 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 -0.002880 3.068143 23.353150 ( 0.0000, 0.0000, 0.0000) 23 O 3.198525 3.115114 22.745371 ( 0.0000, 0.0000, 0.0000) 24 O 1.246876 4.651640 21.425206 ( 0.0000, 0.0000, 0.0000) 25 O 5.148632 4.652433 21.424614 ( 0.0000, 0.0000, 0.0000) 26 O 0.006697 3.056571 25.839681 ( 0.0000, 0.0000, 0.0000) 27 O 4.403064 4.702288 24.722019 ( 0.0000, 0.0000, 0.0000) 28 O 1.990560 4.700454 24.711202 ( 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 3.197931 6.199593 20.166674 ( 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 -0.000675 6.214820 23.382666 ( 0.0000, 0.0000, 0.0000) 38 O 3.198435 6.200481 22.562042 ( 0.0000, 0.0000, 0.0000) 39 O 1.238565 7.773424 21.414549 ( 0.0000, 0.0000, 0.0000) 40 O 5.159107 7.773886 21.414136 ( 0.0000, 0.0000, 0.0000) 41 O 0.002471 6.269233 25.925929 ( 0.0000, 0.0000, 0.0000) 42 O 4.425377 7.778723 24.709372 ( 0.0000, 0.0000, 0.0000) 43 O 1.968939 7.778268 24.703139 ( 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 0.000444 0.001068 21.439896 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197954 1.595015 21.448175 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199312 -0.006241 24.516847 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001806 1.588967 24.715275 ( 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 -0.000354 3.109168 21.448094 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197822 4.622142 21.454459 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196422 3.212962 24.972947 ( 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 0.000287 6.209853 21.458783 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198478 7.760249 21.395861 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000673 7.671135 24.789843 ( 0.0000, 0.0000, 0.0000) 69 O 3.183005 3.078224 26.650953 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197573 6.221897 24.518557 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.000090 4.624950 24.659682 ( 0.0000, 0.0000, 1.1000) 72 O 1.984616 1.558466 24.683638 ( 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 17:05:33 -2.72 +inf -521.781348 3 1 -0.0001 iter: 2 17:06:42 -1.44 -1.70 -606.692717 35 1 -0.0000 iter: 3 17:07:51 -1.76 -1.24 -518.494244 35 1 -0.0000 iter: 4 17:09:00 -2.43 -2.01 -517.120105 4 1 -0.0000 iter: 5 17:10:09 -2.39 -2.27 -516.976593 3 1 -0.0000 iter: 6 17:11:19 -3.48 -2.26 -516.561025 3 1 -0.0000 iter: 7 17:12:28 -4.11 -3.04 -516.549160 2 1 -0.0000 iter: 8 17:13:37 -4.29 -3.20 -516.539221 3 1 -0.0000 iter: 9 17:14:46 -5.01 -3.35 -516.540546 2 1 -0.0000 iter: 10 17:15:56 -5.37 -3.44 -516.538520 2 1 -0.0001 iter: 11 17:17:05 -5.60 -3.55 -516.538377 2 1 -0.0000 iter: 12 17:18:15 -5.83 -3.60 -516.537951 2 1 -0.0000 iter: 13 17:19:24 -5.96 -3.65 -516.538954 2 1 -0.0000 iter: 14 17:20:34 -5.95 -3.59 -516.537127 2 1 -0.0000 iter: 15 17:21:44 -5.98 -3.77 -516.537534 2 1 -0.0000 iter: 16 17:22:53 -5.91 -3.83 -516.537207 2 1 +0.0000 iter: 17 17:24:02 -6.08 -3.92 -516.537515 2 1 -0.0000 iter: 18 17:25:11 -6.25 -3.89 -516.536712 2 1 +0.0000 iter: 19 17:26:20 -6.46 -4.03 -516.536945 2 1 -0.0000 Converged after 19 iterations. Dipole moment: (-60.072732, -45.017105, -0.195261) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000018) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 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, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000006) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000008) 54 Ru ( 0.000000, 0.000000, -0.000006) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, -0.000002) 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, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 Ru ( 0.000000, 0.000000, 0.000017) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000005) 71 Ni ( 0.000000, 0.000000, -0.000025) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.431704 Potential: -538.451436 External: +0.000000 XC: -381.682634 Entropy (-ST): -0.488423 Local: +23.409633 -------------------------- Free energy: -516.781157 Extrapolated: -516.536945 Dipole-layer corrected work functions: 5.693736, 6.286140 eV Spin contamination: 0.000044 electrons Fermi level: -5.98994 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05300 0.25974 -6.05300 0.25974 0 338 -5.99187 0.16988 -5.99186 0.16988 0 339 -5.96696 0.12903 -5.96697 0.12904 0 340 -5.92139 0.06749 -5.92139 0.06749 1 337 -6.01492 0.20745 -6.01492 0.20746 1 338 -6.00119 0.18533 -6.00119 0.18533 1 339 -5.97883 0.14823 -5.97883 0.14823 1 340 -5.95825 0.11555 -5.95825 0.11555 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00007 -0.01116 -0.31654 1 O 0.00016 -0.00978 0.52904 2 O -0.46667 0.01237 -0.68101 3 O 0.46651 0.01276 -0.68093 4 O 0.00393 0.00183 -0.01638 5 O 0.00080 0.01747 0.36383 6 O 0.04161 -0.01228 -0.05324 7 O -0.04148 -0.01250 -0.05357 8 O -0.01617 0.02273 -0.03942 9 O 0.01218 -0.02738 -0.05929 10 O -0.00031 -0.00974 0.02238 11 O -0.00374 -0.01093 0.01721 12 O 0.01499 -0.00663 0.00357 13 O -0.00661 0.01469 0.01892 14 O 0.00021 -0.01381 -0.33125 15 O -0.00012 -0.00531 0.53120 16 O -0.45492 -0.00375 -0.68167 17 O 0.45452 -0.00406 -0.68204 18 O 0.00236 -0.01475 -0.03074 19 O -0.00222 -0.12498 0.61316 20 O 0.00523 0.00076 -0.04667 21 O -0.00494 0.00108 -0.04582 22 O 0.00612 -0.05113 0.02565 23 O 0.00571 -0.02018 0.00251 24 O 0.02179 0.00439 -0.04015 25 O -0.02440 0.00153 -0.03838 26 O 0.00890 0.01748 0.07362 27 O 0.03204 0.00976 -0.00536 28 O -0.04139 0.01385 -0.00725 29 O 0.00002 0.01309 -0.33092 30 O -0.00005 -0.00963 0.52802 31 O -0.45862 -0.00883 -0.66929 32 O 0.45888 -0.00899 -0.66954 33 O 0.00069 0.02078 -0.04374 34 O 0.00168 0.02991 0.69428 35 O -0.02071 0.00002 -0.01902 36 O 0.02064 -0.00060 -0.01949 37 O -0.00844 0.05161 0.00350 38 O 0.00430 0.03490 0.08846 39 O -0.03110 -0.00538 0.03183 40 O 0.00929 -0.00257 0.02908 41 O 0.00034 -0.04011 0.06528 42 O -0.01718 -0.02199 -0.01096 43 O 0.02681 -0.01892 0.02427 44 O -0.00008 0.00139 1.40535 45 O 0.00011 0.00910 1.41670 46 O 0.00001 -0.01310 1.37886 47 Ru 0.00013 0.00039 1.71861 48 Ru 0.00018 -0.01894 -2.37801 49 Ru -0.00106 0.07197 0.18217 50 Ru -0.00027 -0.01409 -0.32181 51 Ru 0.00940 -0.00635 0.01218 52 Ru -0.00130 -0.02328 -0.00153 53 Ru -0.00054 0.01943 0.00996 54 Ru 0.00383 -0.04994 -0.04976 55 Ru -0.00005 -0.01462 1.69754 56 Ru 0.00068 0.05585 -2.36689 57 Ru 0.00059 0.00599 0.01851 58 Ru -0.00066 0.04912 -0.31958 59 Ru -0.00005 0.00491 -0.01360 60 Ru -0.00069 0.01166 -0.05580 61 Ru 0.00980 -0.00684 -0.06692 62 Ru -0.00020 0.01652 1.68927 63 Ru -0.00023 -0.02426 -2.34662 64 Ru 0.00029 -0.05188 0.13703 65 Ru -0.00037 -0.00751 -0.30747 66 Ru 0.00474 -0.00598 -0.00604 67 Ru 0.00663 0.00408 -0.00056 68 Ru -0.00777 0.06562 -0.05759 69 O 0.00296 -0.02919 0.07959 70 Ni -0.00638 0.02502 -0.02385 71 Ni 0.00190 0.00960 -0.01412 72 O -0.00429 0.02572 0.01310 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 O ORu O O Ru RuO 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 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 3.197682 0.002606 20.158309 ( 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 0.000387 0.005932 23.397400 ( 0.0000, 0.0000, 0.0000) 9 O 3.198938 0.011547 22.645305 ( 0.0000, 0.0000, 0.0000) 10 O 1.244331 1.551240 21.420648 ( 0.0000, 0.0000, 0.0000) 11 O 5.151107 1.549954 21.420996 ( 0.0000, 0.0000, 0.0000) 12 O 0.000265 -0.006299 25.794094 ( 0.0000, 0.0000, 0.0000) 13 O 4.415387 1.562098 24.703073 ( 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 3.197822 3.112394 20.155616 ( 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 -0.002536 3.064831 23.354789 ( 0.0000, 0.0000, 0.0000) 23 O 3.198797 3.114035 22.749185 ( 0.0000, 0.0000, 0.0000) 24 O 1.247288 4.651506 21.424617 ( 0.0000, 0.0000, 0.0000) 25 O 5.148301 4.652137 21.424128 ( 0.0000, 0.0000, 0.0000) 26 O 0.007889 3.057363 25.843085 ( 0.0000, 0.0000, 0.0000) 27 O 4.404163 4.702801 24.723765 ( 0.0000, 0.0000, 0.0000) 28 O 1.990011 4.701679 24.713665 ( 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 3.197837 6.199324 20.166112 ( 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 -0.000744 6.217172 23.382879 ( 0.0000, 0.0000, 0.0000) 38 O 3.198406 6.199682 22.562639 ( 0.0000, 0.0000, 0.0000) 39 O 1.238263 7.773301 21.416056 ( 0.0000, 0.0000, 0.0000) 40 O 5.158861 7.773380 21.415417 ( 0.0000, 0.0000, 0.0000) 41 O 0.003035 6.268006 25.927325 ( 0.0000, 0.0000, 0.0000) 42 O 4.425426 7.777058 24.707851 ( 0.0000, 0.0000, 0.0000) 43 O 1.970514 7.777266 24.703674 ( 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 0.000391 0.001059 21.440163 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197883 1.596307 21.448048 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199569 -0.006272 24.516036 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002068 1.588000 24.717251 ( 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 -0.000250 3.109204 21.448753 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197816 4.621413 21.454426 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196837 3.213498 24.972295 ( 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 0.000388 6.209702 21.459128 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198519 7.759814 21.395417 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000848 7.671097 24.789468 ( 0.0000, 0.0000, 0.0000) 69 O 3.182919 3.074399 26.651096 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197672 6.222305 24.517796 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000264 4.624978 24.660364 ( 0.0000, 0.0000, 1.1000) 72 O 1.984405 1.558427 24.685122 ( 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 17:28:57 -3.36 +inf -517.197086 2 1 -0.0000 iter: 2 17:30:06 -2.39 -2.14 -528.422047 4 1 -0.0000 iter: 3 17:31:16 -2.64 -1.61 -516.695269 3 1 -0.0000 iter: 4 17:32:24 -3.22 -2.56 -516.554145 3 1 -0.0000 iter: 5 17:33:34 -3.64 -3.13 -516.541888 3 1 -0.0000 iter: 6 17:34:43 -4.57 -3.36 -516.546991 3 1 -0.0000 iter: 7 17:35:52 -4.67 -3.31 -516.539302 2 1 -0.0000 iter: 8 17:37:01 -5.13 -3.52 -516.538870 2 1 -0.0000 iter: 9 17:38:10 -5.41 -3.66 -516.538995 2 1 -0.0000 iter: 10 17:39:20 -5.91 -3.89 -516.539604 2 1 -0.0001 iter: 11 17:40:29 -6.63 -3.91 -516.538919 2 1 -0.0001 iter: 12 17:41:38 -6.40 -3.90 -516.539784 2 1 -0.0001 iter: 13 17:42:47 -6.36 -3.95 -516.539475 2 1 -0.0001 iter: 14 17:43:51 -6.75 -4.08 -516.539324 2 1 -0.0000 Converged after 14 iterations. Dipole moment: (-60.241001, -45.199854, -0.196187) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000030) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 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, -0.000003) 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, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000005) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, -0.000008) 54 Ru ( 0.000000, 0.000000, -0.000005) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, -0.000003) 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, 0.000001) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000013) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000006) 71 Ni ( 0.000000, 0.000000, -0.000027) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.723555 Potential: -537.856853 External: +0.000000 XC: -381.591647 Entropy (-ST): -0.487625 Local: +23.429433 -------------------------- Free energy: -516.783137 Extrapolated: -516.539324 Dipole-layer corrected work functions: 5.696522, 6.291735 eV Spin contamination: 0.000041 electrons Fermi level: -5.99413 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05733 0.25991 -6.05733 0.25991 0 338 -5.99577 0.16941 -5.99577 0.16941 0 339 -5.97038 0.12782 -5.97039 0.12783 0 340 -5.92535 0.06724 -5.92535 0.06724 1 337 -6.01858 0.20663 -6.01859 0.20664 1 338 -6.00598 0.18632 -6.00598 0.18632 1 339 -5.98293 0.14809 -5.98294 0.14809 1 340 -5.96223 0.11523 -5.96223 0.11524 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00000 -0.01065 -0.32233 1 O 0.00010 -0.01015 0.52915 2 O -0.46195 0.01230 -0.69358 3 O 0.46170 0.01268 -0.69344 4 O 0.00390 0.02096 -0.03179 5 O 0.00054 0.01261 0.36481 6 O 0.04454 -0.01246 -0.05729 7 O -0.04460 -0.01272 -0.05661 8 O -0.02143 0.08923 -0.07894 9 O 0.01893 -0.00922 -0.10701 10 O 0.01030 0.00958 0.01261 11 O -0.01050 0.03451 -0.00448 12 O 0.02846 -0.04423 -0.00901 13 O 0.01485 -0.02729 0.06369 14 O 0.00052 -0.01289 -0.33739 15 O -0.00022 -0.00587 0.53040 16 O -0.44976 -0.00400 -0.69407 17 O 0.44948 -0.00430 -0.69440 18 O -0.00141 0.00194 -0.02415 19 O 0.00045 -0.12726 0.61461 20 O 0.00904 0.00151 -0.05539 21 O -0.00889 0.00157 -0.05480 22 O 0.00660 -0.09014 0.06499 23 O 0.00483 -0.05037 0.16582 24 O 0.02874 -0.01054 -0.01902 25 O -0.02529 -0.01957 -0.01651 26 O 0.02553 0.01712 0.12234 27 O 0.05893 -0.00456 0.01808 28 O -0.05483 0.03437 0.02566 29 O 0.00007 0.01134 -0.33754 30 O -0.00004 -0.00881 0.52857 31 O -0.45385 -0.00866 -0.68179 32 O 0.45407 -0.00878 -0.68195 33 O -0.00288 0.02480 -0.04679 34 O 0.00222 0.03645 0.69861 35 O -0.01940 0.00106 -0.01614 36 O 0.01940 0.00071 -0.01588 37 O 0.00225 0.09850 -0.00485 38 O -0.00193 0.00210 0.10775 39 O -0.02672 -0.00802 0.03688 40 O -0.00881 -0.01877 0.02663 41 O 0.01139 -0.04990 0.06177 42 O -0.00010 -0.06769 -0.04033 43 O 0.06144 -0.04604 0.01292 44 O -0.00001 0.00166 1.40645 45 O 0.00006 0.00837 1.41919 46 O -0.00020 -0.01307 1.38167 47 Ru 0.00008 0.00040 1.70325 48 Ru 0.00042 -0.02001 -2.37947 49 Ru -0.00076 0.07318 0.18043 50 Ru -0.00036 -0.01408 -0.32418 51 Ru 0.00774 -0.00319 -0.00070 52 Ru -0.00014 -0.04444 0.00320 53 Ru -0.00306 0.00632 0.00577 54 Ru -0.00219 -0.01802 -0.05983 55 Ru -0.00003 -0.01390 1.68299 56 Ru 0.00061 0.05638 -2.36910 57 Ru 0.00023 0.00610 0.00228 58 Ru -0.00048 0.04885 -0.32815 59 Ru -0.00199 0.00806 -0.00677 60 Ru 0.00032 0.01526 -0.03226 61 Ru 0.00260 -0.00167 -0.04770 62 Ru -0.00016 0.01591 1.67429 63 Ru -0.00010 -0.02384 -2.34810 64 Ru -0.00004 -0.05122 0.12882 65 Ru -0.00060 -0.00746 -0.30866 66 Ru 0.00121 -0.00626 -0.00348 67 Ru 0.00330 0.01806 0.00172 68 Ru -0.00653 0.04435 -0.03421 69 O -0.00197 -0.09167 0.05405 70 Ni -0.00067 0.01421 -0.01422 71 Ni 0.00382 0.00769 0.00185 72 O -0.02892 -0.00204 0.04013 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 O ORu O O Ru RuO 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 3.197897 0.004371 20.158457 ( 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 0.009893 23.394651 ( 0.0000, 0.0000, 0.0000) 9 O 3.200049 0.012600 22.642830 ( 0.0000, 0.0000, 0.0000) 10 O 1.244567 1.551682 21.421121 ( 0.0000, 0.0000, 0.0000) 11 O 5.150799 1.551690 21.420723 ( 0.0000, 0.0000, 0.0000) 12 O 0.001577 -0.008825 25.794017 ( 0.0000, 0.0000, 0.0000) 13 O 4.416412 1.560526 24.705863 ( 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 3.197723 3.113175 20.154705 ( 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 -0.002134 3.060088 23.357631 ( 0.0000, 0.0000, 0.0000) 23 O 3.199062 3.112132 22.756750 ( 0.0000, 0.0000, 0.0000) 24 O 1.248034 4.651090 21.424658 ( 0.0000, 0.0000, 0.0000) 25 O 5.147762 4.651407 21.424277 ( 0.0000, 0.0000, 0.0000) 26 O 0.009429 3.058532 25.848197 ( 0.0000, 0.0000, 0.0000) 27 O 4.406011 4.702878 24.725982 ( 0.0000, 0.0000, 0.0000) 28 O 1.988869 4.703302 24.716631 ( 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 3.197698 6.199139 20.165243 ( 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 -0.000563 6.220928 23.382884 ( 0.0000, 0.0000, 0.0000) 38 O 3.198253 6.198572 22.564013 ( 0.0000, 0.0000, 0.0000) 39 O 1.237689 7.773118 21.417907 ( 0.0000, 0.0000, 0.0000) 40 O 5.158297 7.772519 21.416855 ( 0.0000, 0.0000, 0.0000) 41 O 0.003829 6.266142 25.928966 ( 0.0000, 0.0000, 0.0000) 42 O 4.425897 7.773981 24.705578 ( 0.0000, 0.0000, 0.0000) 43 O 1.972919 7.775300 24.703640 ( 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 0.000497 0.001050 21.440235 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197790 1.596965 21.447656 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199654 -0.006469 24.516291 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002088 1.587274 24.717435 ( 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 -0.000214 3.109419 21.449290 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197813 4.621067 21.454452 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197088 3.214102 24.971271 ( 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 0.000476 6.209510 21.459566 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198511 7.759298 21.394804 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000974 7.671573 24.789053 ( 0.0000, 0.0000, 0.0000) 69 O 3.182741 3.069332 26.651649 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.197886 6.222562 24.517004 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.000605 4.625050 24.661222 ( 0.0000, 0.0000, 1.1000) 72 O 1.983391 1.558052 24.686960 ( 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 17:46:18 -3.15 +inf -517.674226 3 1 -0.0000 iter: 2 17:47:27 -2.15 -2.03 -536.457282 4 1 -0.0000 iter: 3 17:48:35 -2.42 -1.51 -516.829640 3 1 -0.0000 iter: 4 17:49:45 -3.03 -2.41 -516.573079 3 1 -0.0000 iter: 5 17:50:52 -3.38 -2.94 -516.543661 3 1 -0.0000 iter: 6 17:52:01 -4.37 -3.19 -516.546532 3 1 -0.0000 iter: 7 17:53:09 -4.57 -3.36 -516.540535 2 1 -0.0000 iter: 8 17:54:18 -5.12 -3.61 -516.540063 2 1 -0.0000 iter: 9 17:55:27 -5.50 -3.70 -516.539930 2 1 -0.0000 iter: 10 17:56:36 -5.86 -3.82 -516.540748 2 1 -0.0000 iter: 11 17:57:44 -6.42 -3.81 -516.539797 2 1 -0.0000 iter: 12 17:58:53 -6.39 -3.82 -516.540586 2 1 -0.0001 iter: 13 18:00:02 -6.11 -3.90 -516.540338 2 1 -0.0001 iter: 14 18:01:10 -6.04 -4.01 -516.540284 2 1 -0.0001 Converged after 14 iterations. Dipole moment: (-60.460018, -45.514136, -0.201145) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000048) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 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, -0.000005) 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, 0.000001) 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, -0.000003) 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, 0.000008) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000009) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 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, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, 0.000021) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000013) 71 Ni ( 0.000000, 0.000000, -0.000055) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.762251 Potential: -537.088796 External: +0.000000 XC: -381.406986 Entropy (-ST): -0.487079 Local: +23.436788 -------------------------- Free energy: -516.783823 Extrapolated: -516.540284 Dipole-layer corrected work functions: 5.695451, 6.305707 eV Spin contamination: 0.000067 electrons Fermi level: -6.00058 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06391 0.26005 -6.06391 0.26005 0 338 -6.00238 0.16966 -6.00238 0.16966 0 339 -5.97544 0.12563 -5.97545 0.12564 0 340 -5.93190 0.06735 -5.93190 0.06735 1 337 -6.02455 0.20587 -6.02455 0.20588 1 338 -6.01285 0.18702 -6.01285 0.18702 1 339 -5.98930 0.14794 -5.98930 0.14795 1 340 -5.96834 0.11472 -5.96834 0.11472 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 -0.00948 -0.32004 1 O -0.00004 -0.01092 0.53036 2 O -0.46316 0.01253 -0.68876 3 O 0.46279 0.01284 -0.68857 4 O -0.00022 -0.00280 -0.03014 5 O 0.00100 0.00916 0.37059 6 O 0.04538 -0.01152 -0.05825 7 O -0.04543 -0.01221 -0.05718 8 O -0.00674 0.05182 -0.02157 9 O 0.00914 -0.01143 -0.05251 10 O 0.01277 0.00797 -0.00500 11 O -0.00758 0.02826 -0.01528 12 O 0.01472 -0.04359 -0.02132 13 O 0.00900 -0.02902 0.03702 14 O 0.00060 -0.01278 -0.33681 15 O -0.00013 -0.00602 0.53093 16 O -0.45054 -0.00421 -0.68947 17 O 0.45047 -0.00453 -0.68974 18 O -0.00270 -0.00966 0.00061 19 O 0.00161 -0.12139 0.62447 20 O 0.01053 0.00114 -0.05597 21 O -0.01055 0.00127 -0.05570 22 O 0.00231 -0.02518 0.03079 23 O 0.00222 -0.02962 0.09607 24 O 0.01187 -0.01386 0.00393 25 O -0.00733 -0.02032 0.00470 26 O 0.01344 -0.02521 0.04174 27 O 0.02781 -0.00091 0.01085 28 O -0.02183 0.02483 0.01915 29 O 0.00014 0.00962 -0.33711 30 O 0.00001 -0.00738 0.53102 31 O -0.45466 -0.00893 -0.67685 32 O 0.45490 -0.00892 -0.67693 33 O -0.00330 0.02369 -0.01320 34 O 0.00244 0.03401 0.70310 35 O -0.02093 0.00251 -0.01335 36 O 0.02102 0.00250 -0.01269 37 O 0.00533 0.03071 -0.02096 38 O -0.00276 0.00089 0.06024 39 O -0.00462 -0.00030 0.00871 40 O -0.00581 -0.01010 0.00403 41 O 0.01242 0.00451 -0.00192 42 O 0.01280 -0.03681 -0.02278 43 O 0.01465 -0.01773 0.00310 44 O -0.00002 0.00155 1.40240 45 O 0.00005 0.00838 1.41692 46 O -0.00036 -0.01377 1.37797 47 Ru 0.00001 0.00062 1.70725 48 Ru 0.00053 -0.02139 -2.37722 49 Ru -0.00046 0.07680 0.17888 50 Ru -0.00064 -0.01544 -0.32138 51 Ru -0.00998 0.01381 -0.02465 52 Ru 0.00211 0.00501 0.04243 53 Ru 0.00903 0.00000 -0.04045 54 Ru 0.00116 0.02916 0.06442 55 Ru 0.00004 -0.01370 1.68811 56 Ru 0.00044 0.05731 -2.36835 57 Ru 0.00008 0.00922 -0.01099 58 Ru -0.00026 0.04971 -0.32543 59 Ru 0.00198 -0.00624 0.00637 60 Ru 0.00227 -0.02729 0.01552 61 Ru 0.00090 0.00022 0.02863 62 Ru -0.00012 0.01576 1.67863 63 Ru -0.00001 -0.02334 -2.34595 64 Ru -0.00036 -0.05594 0.11771 65 Ru -0.00101 -0.00638 -0.30635 66 Ru -0.00398 -0.01092 -0.00447 67 Ru -0.00191 0.02687 0.01276 68 Ru 0.00570 -0.03977 0.01770 69 O -0.00327 -0.05243 -0.03007 70 Ni 0.00716 -0.01750 0.00547 71 Ni 0.00435 -0.00341 0.01790 72 O -0.01196 -0.02307 0.03102 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 O ORu O O Ru RuO 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 3.198061 0.005957 20.158127 ( 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 -0.001328 0.014783 23.391589 ( 0.0000, 0.0000, 0.0000) 9 O 3.201245 0.013514 22.638711 ( 0.0000, 0.0000, 0.0000) 10 O 1.244941 1.552388 21.421462 ( 0.0000, 0.0000, 0.0000) 11 O 5.150479 1.554065 21.420131 ( 0.0000, 0.0000, 0.0000) 12 O 0.003167 -0.012357 25.793298 ( 0.0000, 0.0000, 0.0000) 13 O 4.417264 1.558276 24.709462 ( 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 3.197562 3.114279 20.153886 ( 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 -0.001716 3.055237 23.360702 ( 0.0000, 0.0000, 0.0000) 23 O 3.199340 3.109749 22.766077 ( 0.0000, 0.0000, 0.0000) 24 O 1.248881 4.650364 21.424647 ( 0.0000, 0.0000, 0.0000) 25 O 5.147206 4.650272 21.424406 ( 0.0000, 0.0000, 0.0000) 26 O 0.011156 3.059155 25.853157 ( 0.0000, 0.0000, 0.0000) 27 O 4.408178 4.703163 24.728232 ( 0.0000, 0.0000, 0.0000) 28 O 1.987697 4.705470 24.719848 ( 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 3.197476 6.199285 20.164334 ( 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 -0.000283 6.225232 23.382629 ( 0.0000, 0.0000, 0.0000) 38 O 3.198042 6.197116 22.566067 ( 0.0000, 0.0000, 0.0000) 39 O 1.237331 7.772922 21.419638 ( 0.0000, 0.0000, 0.0000) 40 O 5.157561 7.771451 21.418124 ( 0.0000, 0.0000, 0.0000) 41 O 0.004816 6.264618 25.930107 ( 0.0000, 0.0000, 0.0000) 42 O 4.426605 7.770527 24.703106 ( 0.0000, 0.0000, 0.0000) 43 O 1.975649 7.773267 24.703967 ( 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 0.000261 0.001192 21.439872 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197756 1.598955 21.448002 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200010 -0.006906 24.513908 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002256 1.587382 24.720378 ( 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 -0.000103 3.109541 21.450332 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197831 4.619470 21.455615 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197419 3.214892 24.970840 ( 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 0.000474 6.209231 21.460036 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198439 7.759000 21.394235 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001288 7.670090 24.789799 ( 0.0000, 0.0000, 0.0000) 69 O 3.182530 3.063437 26.651164 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198179 6.222625 24.516734 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.001058 4.625033 24.662165 ( 0.0000, 0.0000, 1.1000) 72 O 1.982412 1.557095 24.689439 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:03:48 -2.87 +inf -519.030490 2 1 -0.0002 iter: 2 18:04:52 -1.76 -1.85 -562.124568 35 1 -0.0002 iter: 3 18:05:58 -2.04 -1.34 -517.452438 5 1 -0.0001 iter: 4 18:07:05 -2.67 -2.16 -516.699316 3 1 -0.0001 iter: 5 18:08:13 -2.84 -2.56 -516.604106 3 1 -0.0001 iter: 6 18:09:22 -4.06 -2.64 -516.561719 3 1 -0.0001 iter: 7 18:10:31 -4.28 -3.03 -516.540917 3 1 -0.0001 iter: 8 18:11:40 -4.85 -3.42 -516.541005 2 1 -0.0001 iter: 9 18:12:49 -5.02 -3.50 -516.538437 2 1 -0.0001 iter: 10 18:13:58 -5.36 -3.53 -516.539196 2 1 -0.0001 iter: 11 18:15:07 -5.71 -3.66 -516.538469 2 1 -0.0001 iter: 12 18:16:16 -6.00 -3.73 -516.539088 2 1 -0.0001 iter: 13 18:17:25 -6.27 -3.74 -516.538561 2 1 -0.0001 iter: 14 18:18:34 -6.42 -3.83 -516.539024 2 1 -0.0001 iter: 15 18:19:43 -6.28 -3.80 -516.538504 2 1 -0.0001 iter: 16 18:20:51 -6.29 -3.93 -516.538688 2 1 -0.0001 iter: 17 18:22:00 -6.27 -3.94 -516.538060 2 1 -0.0001 iter: 18 18:23:08 -6.29 -4.03 -516.538286 2 1 -0.0001 Converged after 18 iterations. Dipole moment: (-60.713743, -45.775577, -0.202054) |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, -0.000001) 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, 0.000001) 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, -0.000002) 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, 0.000003) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 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, -0.000002) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000003) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000013) 55 Ru ( 0.000000, 0.000000, -0.000001) 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, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000015) 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, -0.000000) 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, -0.000034) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.133811 Potential: -536.588499 External: +0.000000 XC: -381.279742 Entropy (-ST): -0.486847 Local: +23.439567 -------------------------- Free energy: -516.781710 Extrapolated: -516.538286 Dipole-layer corrected work functions: 5.695204, 6.308219 eV Spin contamination: 0.000036 electrons Fermi level: -6.00171 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06461 0.25956 -6.06462 0.25957 0 338 -6.00417 0.17076 -6.00417 0.17076 0 339 -5.97585 0.12451 -5.97586 0.12451 0 340 -5.93260 0.06688 -5.93260 0.06689 1 337 -6.02553 0.20562 -6.02553 0.20563 1 338 -6.01409 0.18719 -6.01409 0.18719 1 339 -5.99023 0.14762 -5.99024 0.14762 1 340 -5.96877 0.11367 -5.96877 0.11367 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 -0.00938 -0.32119 1 O -0.00012 -0.01192 0.53065 2 O -0.46420 0.01268 -0.68409 3 O 0.46372 0.01292 -0.68379 4 O -0.00285 -0.03388 -0.02914 5 O 0.00089 0.00558 0.37138 6 O 0.04505 -0.01081 -0.05967 7 O -0.04513 -0.01174 -0.05849 8 O 0.00333 0.01074 0.03383 9 O 0.00569 -0.02674 0.00249 10 O 0.00374 0.01031 -0.01656 11 O 0.00385 0.01516 -0.01984 12 O 0.00406 -0.01547 -0.02612 13 O -0.01583 -0.02955 0.00964 14 O 0.00050 -0.01188 -0.33887 15 O -0.00001 -0.00696 0.53337 16 O -0.45131 -0.00438 -0.68506 17 O 0.45150 -0.00472 -0.68524 18 O -0.00247 -0.02099 0.01897 19 O 0.00310 -0.11554 0.62689 20 O 0.01116 0.00149 -0.05858 21 O -0.01134 0.00155 -0.05898 22 O -0.00045 0.06146 -0.02856 23 O 0.01017 0.00461 -0.04526 24 O -0.00840 -0.01064 0.02101 25 O 0.00904 -0.00982 0.02006 26 O -0.00165 -0.06245 -0.04327 27 O -0.01481 0.00651 0.00960 28 O 0.01951 0.01470 0.01885 29 O 0.00007 0.00797 -0.33954 30 O 0.00010 -0.00550 0.53231 31 O -0.45548 -0.00920 -0.67202 32 O 0.45571 -0.00905 -0.67198 33 O -0.00285 0.02129 0.02126 34 O 0.00233 0.03087 0.70862 35 O -0.02158 0.00373 -0.01374 36 O 0.02181 0.00395 -0.01309 37 O 0.00800 -0.03117 -0.02656 38 O -0.00242 0.00100 -0.00136 39 O 0.01340 0.00645 -0.01167 40 O 0.00496 0.00410 -0.01342 41 O 0.01244 0.03014 -0.02791 42 O 0.01315 -0.00017 -0.00296 43 O -0.03508 0.00914 0.00046 44 O -0.00003 0.00193 1.40123 45 O 0.00006 0.00805 1.41732 46 O -0.00054 -0.01485 1.37758 47 Ru -0.00009 0.00076 1.70837 48 Ru 0.00067 -0.02346 -2.37839 49 Ru 0.00003 0.08154 0.17533 50 Ru -0.00085 -0.01599 -0.32164 51 Ru -0.01439 0.03382 -0.01853 52 Ru 0.00165 0.00650 0.04754 53 Ru 0.01655 -0.00351 -0.03685 54 Ru 0.00276 0.00024 0.07621 55 Ru 0.00010 -0.01346 1.69050 56 Ru 0.00021 0.05907 -2.37103 57 Ru -0.00005 0.01367 -0.01968 58 Ru -0.00006 0.04923 -0.32462 59 Ru 0.00485 -0.02221 0.01075 60 Ru 0.00449 -0.01026 0.03150 61 Ru -0.00388 -0.00654 0.03741 62 Ru -0.00009 0.01559 1.68037 63 Ru 0.00012 -0.02271 -2.34659 64 Ru -0.00063 -0.06146 0.11148 65 Ru -0.00116 -0.00500 -0.30841 66 Ru -0.00568 -0.01185 -0.00827 67 Ru -0.00667 0.01203 0.01399 68 Ru 0.01505 -0.01817 0.00295 69 O -0.00300 -0.01940 -0.06503 70 Ni 0.01718 -0.04033 0.01972 71 Ni 0.00620 -0.01018 0.03193 72 O 0.00548 -0.03510 0.03392 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 O ORu O O Ru RuO 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 3.198020 0.005464 20.157947 ( 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 -0.001276 0.014793 23.391882 ( 0.0000, 0.0000, 0.0000) 9 O 3.201235 0.013177 22.638728 ( 0.0000, 0.0000, 0.0000) 10 O 1.244910 1.552514 21.421306 ( 0.0000, 0.0000, 0.0000) 11 O 5.150581 1.554163 21.419991 ( 0.0000, 0.0000, 0.0000) 12 O 0.003123 -0.012412 25.792964 ( 0.0000, 0.0000, 0.0000) 13 O 4.416986 1.558041 24.709511 ( 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 3.114057 20.154250 ( 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 -0.001713 3.056308 23.360304 ( 0.0000, 0.0000, 0.0000) 23 O 3.199442 3.109891 22.765258 ( 0.0000, 0.0000, 0.0000) 24 O 1.248774 4.650227 21.424883 ( 0.0000, 0.0000, 0.0000) 25 O 5.147301 4.650167 21.424639 ( 0.0000, 0.0000, 0.0000) 26 O 0.011091 3.058402 25.852349 ( 0.0000, 0.0000, 0.0000) 27 O 4.407949 4.703364 24.728211 ( 0.0000, 0.0000, 0.0000) 28 O 1.987985 4.705676 24.719871 ( 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 3.197456 6.199590 20.164559 ( 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 -0.000188 6.224742 23.382435 ( 0.0000, 0.0000, 0.0000) 38 O 3.198021 6.197176 22.566034 ( 0.0000, 0.0000, 0.0000) 39 O 1.237481 7.772982 21.419418 ( 0.0000, 0.0000, 0.0000) 40 O 5.157667 7.771532 21.417922 ( 0.0000, 0.0000, 0.0000) 41 O 0.004911 6.264964 25.929559 ( 0.0000, 0.0000, 0.0000) 42 O 4.426670 7.770601 24.703130 ( 0.0000, 0.0000, 0.0000) 43 O 1.975274 7.773386 24.703917 ( 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 0.000142 0.001500 21.439714 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197760 1.599214 21.448512 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200204 -0.007066 24.513167 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002333 1.587326 24.721112 ( 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 -0.000042 3.109331 21.450529 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197860 4.619276 21.455965 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197395 3.214907 24.970859 ( 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 0.000435 6.209111 21.459993 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198359 7.759008 21.394367 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001453 7.669826 24.789689 ( 0.0000, 0.0000, 0.0000) 69 O 3.182520 3.063462 26.650545 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.198340 6.222278 24.516881 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.001117 4.624950 24.662417 ( 0.0000, 0.0000, 1.1000) 72 O 1.982548 1.556773 24.689692 ( 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 18:25:45 -4.09 +inf -516.664995 2 1 -0.0002 iter: 2 18:26:53 -3.09 -2.49 -519.357059 3 1 -0.0000 iter: 3 18:28:01 -3.28 -1.93 -516.572353 3 1 -0.0002 iter: 4 18:29:10 -3.91 -2.90 -516.544518 3 1 -0.0002 iter: 5 18:30:19 -4.33 -3.38 -516.539714 2 1 -0.0002 iter: 6 18:31:27 -5.06 -3.78 -516.540959 2 1 -0.0003 iter: 7 18:32:36 -5.17 -3.65 -516.538330 2 1 -0.0000 iter: 8 18:33:45 -5.55 -3.74 -516.538507 2 1 -0.0000 iter: 9 18:34:53 -5.89 -3.99 -516.538647 2 1 -0.0001 iter: 10 18:36:01 -6.27 -4.17 -516.539285 2 1 -0.0000 Converged after 10 iterations. Dipole moment: (-60.730042, -45.717674, -0.200990) |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, -0.000001) 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, -0.000003) 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, 0.000006) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, -0.000004) 48 Ru ( 0.000000, 0.000000, 0.000025) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000018) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, -0.000017) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, -0.000022) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, -0.000005) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000022) 71 Ni ( 0.000000, 0.000000, -0.000038) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.668790 Potential: -536.099160 External: +0.000000 XC: -381.297835 Entropy (-ST): -0.486314 Local: +23.432077 -------------------------- Free energy: -516.782442 Extrapolated: -516.539285 Dipole-layer corrected work functions: 5.695712, 6.305499 eV Spin contamination: 0.000103 electrons Fermi level: -6.00061 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06411 0.26026 -6.06412 0.26026 0 338 -6.00275 0.17025 -6.00275 0.17024 0 339 -5.97459 0.12426 -5.97459 0.12426 0 340 -5.93138 0.06676 -5.93138 0.06676 1 337 -6.02385 0.20473 -6.02385 0.20473 1 338 -6.01350 0.18803 -6.01350 0.18803 1 339 -5.98928 0.14787 -5.98928 0.14787 1 340 -5.96775 0.11380 -5.96775 0.11380 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 -0.01005 -0.31638 1 O -0.00021 -0.01190 0.53091 2 O -0.45996 0.01242 -0.69302 3 O 0.45953 0.01265 -0.69275 4 O -0.00409 -0.06170 -0.02074 5 O 0.00148 0.00741 0.37455 6 O 0.04660 -0.01068 -0.05623 7 O -0.04652 -0.01172 -0.05550 8 O 0.00810 -0.04482 0.07509 9 O 0.00064 -0.04033 0.05042 10 O -0.00956 0.00058 -0.01452 11 O 0.01750 -0.02008 -0.00998 12 O -0.00711 0.03305 -0.01466 13 O -0.03964 -0.00684 -0.02069 14 O 0.00024 -0.01222 -0.33256 15 O 0.00005 -0.00677 0.53539 16 O -0.44728 -0.00426 -0.69414 17 O 0.44748 -0.00461 -0.69430 18 O -0.00005 -0.03528 0.02166 19 O 0.00168 -0.11643 0.62574 20 O 0.01239 0.00149 -0.05320 21 O -0.01256 0.00174 -0.05365 22 O -0.00187 0.14187 -0.08179 23 O 0.00976 0.02761 -0.18941 24 O -0.01805 0.00075 0.00936 25 O 0.01230 0.00972 0.00732 26 O -0.01041 -0.08745 -0.07334 27 O -0.04749 0.02198 -0.00194 28 O 0.04353 0.00355 0.00698 29 O 0.00002 0.00896 -0.33298 30 O 0.00008 -0.00570 0.53335 31 O -0.45111 -0.00904 -0.68077 32 O 0.45135 -0.00887 -0.68075 33 O -0.00079 0.01867 0.03179 34 O 0.00217 0.02976 0.71167 35 O -0.01989 0.00307 -0.01315 36 O 0.02002 0.00322 -0.01274 37 O 0.00350 -0.08281 -0.02654 38 O 0.00130 0.01995 -0.02629 39 O 0.02415 0.00944 -0.02261 40 O 0.01879 0.01983 -0.01880 41 O 0.00792 0.04735 -0.02525 42 O -0.00416 0.04432 0.01313 43 O -0.07936 0.03945 0.00507 44 O -0.00010 0.00202 1.40126 45 O 0.00009 0.00816 1.41686 46 O -0.00047 -0.01499 1.37721 47 Ru -0.00005 0.00088 1.70643 48 Ru 0.00064 -0.02331 -2.37445 49 Ru -0.00006 0.08082 0.18052 50 Ru -0.00085 -0.01496 -0.31966 51 Ru -0.01087 0.02360 -0.01703 52 Ru 0.00245 0.00224 0.02730 53 Ru 0.01076 -0.00257 -0.03345 54 Ru 0.00361 0.00596 0.08392 55 Ru 0.00010 -0.01343 1.68760 56 Ru 0.00019 0.05824 -2.36736 57 Ru 0.00026 0.01351 -0.01172 58 Ru -0.00010 0.04807 -0.32051 59 Ru 0.00258 -0.01677 0.00589 60 Ru 0.00483 -0.00266 0.01731 61 Ru -0.00294 -0.01028 0.03404 62 Ru -0.00010 0.01536 1.67779 63 Ru 0.00015 -0.02187 -2.34316 64 Ru -0.00059 -0.06157 0.11734 65 Ru -0.00085 -0.00517 -0.30543 66 Ru -0.00423 -0.00416 -0.01133 67 Ru -0.00574 0.01060 0.00842 68 Ru 0.01580 -0.02274 0.01280 69 O -0.00293 0.01916 -0.07172 70 Ni 0.01447 -0.03223 0.01939 71 Ni 0.00564 -0.00829 0.02029 72 O 0.02668 -0.02053 0.01896 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 O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197263 -0.004131 20.152798 ( 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 -0.001524 0.024354 23.393761 ( 0.0000, 0.0000, 0.0000) 9 O 3.203221 0.006321 22.632375 ( 0.0000, 0.0000, 0.0000) 10 O 1.244887 1.557209 21.417672 ( 0.0000, 0.0000, 0.0000) 11 O 5.152507 1.561389 21.415040 ( 0.0000, 0.0000, 0.0000) 12 O 0.004840 -0.020437 25.783027 ( 0.0000, 0.0000, 0.0000) 13 O 4.411635 1.547565 24.717433 ( 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 3.196732 3.110247 20.162492 ( 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 -0.000861 3.074864 23.355727 ( 0.0000, 0.0000, 0.0000) 23 O 3.202681 3.109364 22.761457 ( 0.0000, 0.0000, 0.0000) 24 O 1.247345 4.645198 21.431542 ( 0.0000, 0.0000, 0.0000) 25 O 5.148994 4.645199 21.431480 ( 0.0000, 0.0000, 0.0000) 26 O 0.012612 3.040047 25.840380 ( 0.0000, 0.0000, 0.0000) 27 O 4.405954 4.708881 24.732268 ( 0.0000, 0.0000, 0.0000) 28 O 1.993408 4.715000 24.726836 ( 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 3.196538 6.207634 20.168931 ( 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 0.002927 6.219745 23.376862 ( 0.0000, 0.0000, 0.0000) 38 O 3.197016 6.195800 22.568186 ( 0.0000, 0.0000, 0.0000) 39 O 1.240658 7.774209 21.416775 ( 0.0000, 0.0000, 0.0000) 40 O 5.159031 7.771652 21.414889 ( 0.0000, 0.0000, 0.0000) 41 O 0.009259 6.271217 25.917153 ( 0.0000, 0.0000, 0.0000) 42 O 4.429865 7.765819 24.699100 ( 0.0000, 0.0000, 0.0000) 43 O 1.970599 7.772472 24.702768 ( 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 -0.003328 0.010325 21.435092 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197734 1.609103 21.462757 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206034 -0.012052 24.490771 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004590 1.585460 24.744437 ( 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 0.001808 3.103679 21.457574 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198649 4.611875 21.466982 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197246 3.216634 24.970212 ( 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 -0.000596 6.205297 21.459658 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196051 7.758377 21.396781 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.006351 7.661244 24.787356 ( 0.0000, 0.0000, 0.0000) 69 O 3.181831 3.053007 26.633731 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.203272 6.212914 24.519888 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.003489 4.622639 24.671409 ( 0.0000, 0.0000, 1.1000) 72 O 1.984056 1.546438 24.700898 ( 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 18:38:38 -1.72 +inf -516.784187 4 1 -0.0001 iter: 2 18:39:47 -2.60 -2.34 -516.730164 4 1 -0.0000 iter: 3 18:40:55 -2.89 -2.41 -517.491749 3 1 -0.0000 iter: 4 18:42:04 -3.22 -2.07 -516.637657 2 1 -0.0000 iter: 5 18:43:13 -3.89 -2.52 -516.517392 3 1 -0.0000 iter: 6 18:44:22 -3.98 -2.90 -516.505906 3 1 -0.0000 iter: 7 18:45:30 -4.24 -3.04 -516.500820 3 1 -0.0000 iter: 8 18:46:39 -4.83 -3.12 -516.503556 2 1 -0.0001 iter: 9 18:47:48 -4.88 -3.07 -516.501973 3 1 -0.0001 iter: 10 18:48:57 -4.76 -2.97 -516.496502 2 1 -0.0001 iter: 11 18:50:05 -4.67 -3.19 -516.495548 3 1 -0.0001 iter: 12 18:51:14 -4.72 -3.28 -516.495020 2 1 -0.0001 iter: 13 18:52:23 -4.85 -3.41 -516.493943 2 1 -0.0001 iter: 14 18:53:31 -4.99 -3.37 -516.498236 2 1 -0.0001 iter: 15 18:54:40 -4.92 -3.31 -516.494105 2 1 -0.0001 iter: 16 18:55:49 -5.07 -3.62 -516.495638 2 1 -0.0001 iter: 17 18:56:58 -5.23 -3.52 -516.494866 1 1 -0.0001 iter: 18 18:58:07 -5.68 -3.62 -516.495736 2 1 -0.0001 iter: 19 18:59:16 -5.79 -3.53 -516.494054 2 1 -0.0000 iter: 20 19:00:23 -6.27 -3.75 -516.494278 2 1 -0.0000 iter: 21 19:01:32 -6.14 -3.74 -516.493990 2 1 -0.0000 iter: 22 19:02:41 -6.24 -3.80 -516.494279 2 1 -0.0000 iter: 23 19:03:50 -6.66 -3.78 -516.493909 2 1 -0.0000 iter: 24 19:04:58 -6.74 -3.83 -516.494244 2 1 -0.0000 iter: 25 19:06:08 -6.43 -3.80 -516.493808 2 1 -0.0000 iter: 26 19:07:16 -6.41 -3.87 -516.493884 2 1 -0.0000 iter: 27 19:08:24 -6.24 -3.92 -516.493331 2 1 -0.0000 iter: 28 19:09:34 -6.29 -3.81 -516.493574 2 1 -0.0000 iter: 29 19:10:42 -6.30 -3.95 -516.493291 2 1 -0.0000 iter: 30 19:11:51 -6.02 -3.89 -516.493311 2 1 -0.0000 iter: 31 19:13:00 -6.22 -3.95 -516.493186 2 1 -0.0000 iter: 32 19:14:08 -6.43 -3.91 -516.493905 2 1 -0.0000 iter: 33 19:15:17 -6.47 -3.93 -516.493430 2 1 -0.0000 iter: 34 19:16:25 -6.65 -4.01 -516.493465 2 1 -0.0000 Converged after 34 iterations. Dipole moment: (-61.595259, -44.674489, -0.174585) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000033) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 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, -0.000002) 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, 0.000002) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000003) 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, -0.000004) 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, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000006) 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, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000000) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 Ru ( 0.000000, 0.000000, -0.000009) 69 O ( 0.000000, 0.000000, 0.000000) 70 Ni ( 0.000000, 0.000000, 0.000002) 71 Ni ( 0.000000, 0.000000, -0.000023) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +385.081849 Potential: -542.296579 External: +0.000000 XC: -382.409292 Entropy (-ST): -0.489121 Local: +23.375118 -------------------------- Free energy: -516.738026 Extrapolated: -516.493465 Dipole-layer corrected work functions: 5.696703, 6.226378 eV Spin contamination: 0.000032 electrons Fermi level: -5.96154 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.02238 0.25717 -6.02238 0.25717 0 338 -5.96280 0.16877 -5.96280 0.16877 0 339 -5.94255 0.13539 -5.94256 0.13540 0 340 -5.88855 0.06283 -5.88855 0.06283 1 337 -5.98741 0.20884 -5.98741 0.20884 1 338 -5.97411 0.18750 -5.97411 0.18750 1 339 -5.94985 0.14727 -5.94985 0.14728 1 340 -5.92744 0.11194 -5.92744 0.11194 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00044 -0.01353 -0.32724 1 O -0.00021 -0.01281 0.53389 2 O -0.45993 0.01197 -0.69066 3 O 0.46013 0.01223 -0.69029 4 O 0.00502 0.19126 0.18065 5 O -0.00630 0.01739 0.34832 6 O 0.05083 -0.01223 -0.05574 7 O -0.05142 -0.01186 -0.05604 8 O 0.00554 -0.03259 -0.00743 9 O -0.01278 0.11833 -0.08458 10 O 0.03088 -0.02976 0.05872 11 O -0.09632 -0.06211 0.07955 12 O -0.02025 0.01464 0.32129 13 O 0.11795 0.07285 -0.02780 14 O -0.00030 -0.01201 -0.33437 15 O 0.00033 -0.00687 0.56692 16 O -0.44780 -0.00406 -0.69048 17 O 0.44847 -0.00435 -0.68981 18 O 0.00731 0.07468 -0.15680 19 O 0.00741 -0.12703 0.66538 20 O 0.00778 0.00613 -0.05769 21 O -0.01013 0.00550 -0.06063 22 O 0.00677 -0.27900 0.33337 23 O -0.02833 0.03796 0.21714 24 O 0.05978 0.05812 -0.03964 25 O -0.03949 0.05031 -0.03980 26 O -0.03377 0.31850 0.53255 27 O 0.09751 -0.12648 0.02972 28 O -0.06037 -0.12929 0.02278 29 O -0.00040 0.00906 -0.33437 30 O 0.00002 -0.00815 0.53507 31 O -0.45341 -0.00885 -0.67893 32 O 0.45315 -0.00871 -0.67875 33 O 0.00099 -0.19865 -0.05517 34 O 0.00030 0.02769 0.71581 35 O -0.02393 -0.00245 -0.01481 36 O 0.02311 -0.00321 -0.01359 37 O -0.00568 -0.03372 0.10912 38 O 0.01017 -0.01147 0.01182 39 O -0.16397 0.03023 0.02083 40 O -0.01265 0.03184 0.00803 41 O 0.00011 -0.27617 0.41087 42 O -0.03258 0.00592 -0.01260 43 O 0.17677 -0.01035 -0.07863 44 O -0.00032 0.00099 1.39049 45 O -0.00063 0.01148 1.39848 46 O -0.00084 -0.01392 1.36600 47 Ru 0.00013 0.00024 1.71297 48 Ru 0.00038 -0.02354 -2.38438 49 Ru -0.00199 0.04456 0.20369 50 Ru 0.00129 0.01206 -0.31597 51 Ru 0.08526 -0.21893 0.03938 52 Ru 0.01428 -0.27750 -0.38200 53 Ru -0.12291 -0.04975 0.41069 54 Ru -0.03513 -0.39118 -0.58303 55 Ru -0.00031 -0.01432 1.69366 56 Ru 0.00008 0.05696 -2.37606 57 Ru -0.00230 -0.00527 0.02401 58 Ru 0.00303 0.02875 -0.33459 59 Ru -0.01148 0.21562 -0.13861 60 Ru -0.01021 0.24617 -0.21901 61 Ru -0.00510 -0.02487 -0.56236 62 Ru -0.00022 0.01678 1.68360 63 Ru 0.00085 -0.01977 -2.35300 64 Ru -0.00213 -0.02080 0.17600 65 Ru 0.00430 -0.01301 -0.30414 66 Ru 0.04330 0.08138 -0.04252 67 Ru 0.04521 -0.07238 -0.15122 68 Ru -0.01542 0.32611 -0.39025 69 O -0.01054 0.00026 0.66576 70 Ni -0.05526 0.21368 0.01324 71 Ni -0.00030 0.09234 -0.25628 72 O 0.03320 0.02314 0.01792 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 O ORu O O Ru RuO 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 3.197918 0.004441 20.157131 ( 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 -0.001365 0.017526 23.391681 ( 0.0000, 0.0000, 0.0000) 9 O 3.201781 0.012309 22.636567 ( 0.0000, 0.0000, 0.0000) 10 O 1.245112 1.553539 21.420648 ( 0.0000, 0.0000, 0.0000) 11 O 5.150629 1.556036 21.418974 ( 0.0000, 0.0000, 0.0000) 12 O 0.003647 -0.014722 25.791587 ( 0.0000, 0.0000, 0.0000) 13 O 4.416604 1.555586 24.711534 ( 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 3.197355 3.113568 20.155452 ( 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 -0.001502 3.058293 23.360908 ( 0.0000, 0.0000, 0.0000) 23 O 3.200057 3.109599 22.767051 ( 0.0000, 0.0000, 0.0000) 24 O 1.248730 4.649192 21.426446 ( 0.0000, 0.0000, 0.0000) 25 O 5.147539 4.649017 21.426247 ( 0.0000, 0.0000, 0.0000) 26 O 0.011575 3.055742 25.851678 ( 0.0000, 0.0000, 0.0000) 27 O 4.408069 4.703975 24.729548 ( 0.0000, 0.0000, 0.0000) 28 O 1.988773 4.707482 24.721865 ( 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 3.197243 6.200702 20.165179 ( 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 0.000493 6.224158 23.381570 ( 0.0000, 0.0000, 0.0000) 38 O 3.197785 6.196427 22.566490 ( 0.0000, 0.0000, 0.0000) 39 O 1.237699 7.773232 21.419193 ( 0.0000, 0.0000, 0.0000) 40 O 5.157695 7.771347 21.417502 ( 0.0000, 0.0000, 0.0000) 41 O 0.005941 6.265399 25.927842 ( 0.0000, 0.0000, 0.0000) 42 O 4.427530 7.768849 24.701993 ( 0.0000, 0.0000, 0.0000) 43 O 1.975279 7.772630 24.703466 ( 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 -0.000453 0.003167 21.438570 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197765 1.600325 21.451146 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201240 -0.008093 24.511002 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002664 1.586286 24.724689 ( 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 0.000327 3.108448 21.451666 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198015 4.618318 21.457878 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197339 3.215293 24.970074 ( 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 0.000272 6.208273 21.459810 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197945 7.759024 21.394739 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002411 7.669028 24.788414 ( 0.0000, 0.0000, 0.0000) 69 O 3.182325 3.060496 26.648268 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.199332 6.220450 24.517412 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.001611 4.624552 24.664227 ( 0.0000, 0.0000, 1.1000) 72 O 1.982550 1.554418 24.692315 ( 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 19:19:03 -1.81 +inf -518.998709 3 1 -0.0001 iter: 2 19:20:13 -1.70 -1.85 -559.628651 3 1 -0.0001 iter: 3 19:21:22 -1.94 -1.35 -516.868939 4 1 -0.0001 iter: 4 19:22:30 -2.70 -2.36 -516.596604 3 1 -0.0001 iter: 5 19:23:39 -3.39 -2.73 -516.576738 3 1 -0.0001 iter: 6 19:24:47 -3.74 -2.84 -516.558263 3 1 -0.0001 iter: 7 19:25:56 -3.88 -2.98 -516.557561 2 1 -0.0001 iter: 8 19:27:05 -4.59 -2.85 -516.547763 3 1 -0.0001 iter: 9 19:28:14 -4.54 -3.10 -516.544342 3 1 -0.0002 iter: 10 19:29:23 -4.86 -3.17 -516.545733 2 1 -0.0001 iter: 11 19:30:31 -5.32 -3.15 -516.543224 2 1 -0.0001 iter: 12 19:31:40 -4.91 -3.09 -516.547765 2 1 -0.0001 iter: 13 19:32:49 -4.77 -3.14 -516.543825 3 1 -0.0001 iter: 14 19:33:57 -4.74 -3.27 -516.541517 3 1 -0.0001 iter: 15 19:35:06 -4.67 -3.40 -516.539515 3 1 -0.0001 iter: 16 19:36:15 -5.32 -3.24 -516.540249 3 1 -0.0001 iter: 17 19:37:22 -5.45 -3.51 -516.538278 2 1 -0.0001 iter: 18 19:38:31 -5.01 -3.56 -516.537857 2 1 -0.0001 iter: 19 19:39:40 -5.44 -3.60 -516.538050 2 1 -0.0001 iter: 20 19:40:49 -5.61 -3.73 -516.539145 2 1 -0.0001 iter: 21 19:41:58 -6.53 -3.85 -516.538352 2 1 -0.0001 iter: 22 19:43:07 -6.54 -3.89 -516.538750 2 1 -0.0001 iter: 23 19:44:15 -6.40 -3.98 -516.538757 2 1 -0.0001 iter: 24 19:45:25 -6.36 -4.03 -516.538890 2 1 -0.0002 Converged after 24 iterations. Dipole moment: (-60.936108, -45.622275, -0.199197) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000118) 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, -0.000004) 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, -0.000006) 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, -0.000001) 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, -0.000005) 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, 0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000003) 48 Ru ( 0.000000, 0.000000, -0.000009) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000006) 54 Ru ( 0.000000, 0.000000, 0.000002) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000003) 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, -0.000005) 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, -0.000003) 68 Ru ( 0.000000, 0.000000, -0.000006) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, -0.000063) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.414625 Potential: -536.739937 External: +0.000000 XC: -381.393110 Entropy (-ST): -0.486766 Local: +23.422915 -------------------------- Free energy: -516.782273 Extrapolated: -516.538890 Dipole-layer corrected work functions: 5.696038, 6.300385 eV Spin contamination: 0.000037 electrons Fermi level: -5.99821 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06099 0.25942 -6.06100 0.25943 0 338 -6.00022 0.17002 -6.00022 0.17002 0 339 -5.97328 0.12596 -5.97329 0.12598 0 340 -5.92834 0.06608 -5.92835 0.06608 1 337 -6.02222 0.20592 -6.02223 0.20594 1 338 -6.01084 0.18760 -6.01084 0.18760 1 339 -5.98668 0.14753 -5.98669 0.14754 1 340 -5.96504 0.11332 -5.96504 0.11333 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00019 -0.01133 -0.32321 1 O -0.00013 -0.01188 0.53397 2 O -0.46159 0.01246 -0.68802 3 O 0.46123 0.01267 -0.68771 4 O -0.00203 0.02217 0.03757 5 O -0.00064 0.00941 0.36511 6 O 0.04624 -0.01116 -0.05692 7 O -0.04628 -0.01190 -0.05639 8 O 0.00617 -0.04475 0.05705 9 O 0.00017 -0.00147 0.05623 10 O 0.00046 -0.01310 0.00266 11 O -0.00847 -0.02725 0.01174 12 O -0.00698 0.02102 0.05119 13 O -0.00372 0.01620 -0.02060 14 O 0.00031 -0.01269 -0.33681 15 O 0.00011 -0.00699 0.53858 16 O -0.44897 -0.00432 -0.68925 17 O 0.44930 -0.00463 -0.68926 18 O 0.00241 -0.00763 -0.02542 19 O 0.00319 -0.11625 0.64078 20 O 0.01036 0.00238 -0.05503 21 O -0.01087 0.00234 -0.05610 22 O -0.00065 0.01990 0.01343 23 O 0.00462 0.02613 -0.07206 24 O -0.00344 0.01424 -0.00561 25 O 0.00251 0.01628 -0.00708 26 O -0.01097 0.00437 0.04299 27 O -0.00611 -0.01585 0.00024 28 O -0.00051 -0.03139 0.00543 29 O 0.00000 0.01033 -0.33909 30 O 0.00013 -0.00562 0.53477 31 O -0.45313 -0.00910 -0.67575 32 O 0.45327 -0.00894 -0.67569 33 O 0.00048 -0.04319 0.01667 34 O 0.00141 0.02757 0.71213 35 O -0.02149 0.00277 -0.01099 36 O 0.02159 0.00281 -0.01035 37 O -0.00258 -0.05794 0.00776 38 O 0.00382 0.02045 -0.01650 39 O -0.02174 0.01305 -0.00967 40 O 0.01048 0.01901 -0.00697 41 O 0.00318 -0.01100 0.04022 42 O -0.00798 0.03065 0.00757 43 O -0.01544 0.02215 -0.01049 44 O -0.00009 0.00234 1.39562 45 O -0.00007 0.00901 1.40895 46 O -0.00055 -0.01559 1.37137 47 Ru -0.00006 0.00052 1.71069 48 Ru 0.00051 -0.02594 -2.37696 49 Ru -0.00041 0.07411 0.18421 50 Ru -0.00086 -0.00847 -0.31817 51 Ru -0.00640 0.00166 -0.01306 52 Ru 0.00375 0.01453 -0.01186 53 Ru 0.00535 -0.01898 -0.03471 54 Ru 0.00719 -0.02287 0.05652 55 Ru 0.00005 -0.01346 1.69040 56 Ru 0.00015 0.06025 -2.37033 57 Ru -0.00044 0.00973 -0.01671 58 Ru 0.00028 0.04385 -0.32461 59 Ru 0.00258 0.00406 0.01363 60 Ru 0.00433 0.00502 0.00688 61 Ru -0.00261 -0.02842 -0.01126 62 Ru -0.00011 0.01594 1.68145 63 Ru 0.00020 -0.02143 -2.34408 64 Ru -0.00113 -0.05412 0.12045 65 Ru -0.00041 -0.00736 -0.31151 66 Ru -0.00099 0.00707 -0.00103 67 Ru -0.00503 -0.00834 -0.01531 68 Ru 0.02137 -0.04058 -0.02700 69 O -0.00580 0.02716 0.03910 70 Ni 0.00574 0.00423 0.02217 71 Ni 0.00504 0.00898 -0.02301 72 O 0.02115 0.00040 0.02161 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 O ORu O O Ru RuO 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 3.197893 0.004793 20.157380 ( 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 -0.001392 0.017112 23.392099 ( 0.0000, 0.0000, 0.0000) 9 O 3.201835 0.012117 22.636470 ( 0.0000, 0.0000, 0.0000) 10 O 1.245123 1.553438 21.420739 ( 0.0000, 0.0000, 0.0000) 11 O 5.150506 1.555810 21.419111 ( 0.0000, 0.0000, 0.0000) 12 O 0.003697 -0.014568 25.792234 ( 0.0000, 0.0000, 0.0000) 13 O 4.416387 1.555762 24.711427 ( 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 3.197382 3.113686 20.154876 ( 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 -0.001539 3.058024 23.361138 ( 0.0000, 0.0000, 0.0000) 23 O 3.200137 3.109858 22.766436 ( 0.0000, 0.0000, 0.0000) 24 O 1.248782 4.649420 21.426155 ( 0.0000, 0.0000, 0.0000) 25 O 5.147490 4.649249 21.425935 ( 0.0000, 0.0000, 0.0000) 26 O 0.011411 3.055983 25.852197 ( 0.0000, 0.0000, 0.0000) 27 O 4.408214 4.703730 24.729434 ( 0.0000, 0.0000, 0.0000) 28 O 1.988574 4.707094 24.721873 ( 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 3.197229 6.200097 20.165247 ( 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 0.000425 6.223829 23.381851 ( 0.0000, 0.0000, 0.0000) 38 O 3.197845 6.196602 22.566568 ( 0.0000, 0.0000, 0.0000) 39 O 1.237370 7.773354 21.419166 ( 0.0000, 0.0000, 0.0000) 40 O 5.157795 7.771515 21.417449 ( 0.0000, 0.0000, 0.0000) 41 O 0.005982 6.265240 25.928627 ( 0.0000, 0.0000, 0.0000) 42 O 4.427316 7.769217 24.702171 ( 0.0000, 0.0000, 0.0000) 43 O 1.975460 7.772865 24.703663 ( 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 -0.000564 0.003216 21.438410 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197817 1.600466 21.450958 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201324 -0.008335 24.510079 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002773 1.585962 24.725602 ( 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 0.000360 3.108499 21.451841 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198071 4.618405 21.458015 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197318 3.214881 24.970137 ( 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 0.000256 6.208379 21.459783 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197883 7.759024 21.394528 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002687 7.668458 24.788167 ( 0.0000, 0.0000, 0.0000) 69 O 3.182276 3.060764 26.648758 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.199385 6.220576 24.517919 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.001689 4.624693 24.663786 ( 0.0000, 0.0000, 1.1000) 72 O 1.982813 1.554492 24.692826 ( 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 19:48:01 -3.62 +inf -517.589804 3 1 -0.0002 iter: 2 19:49:09 -2.21 -2.05 -534.870259 4 1 -0.0001 iter: 3 19:50:18 -2.51 -1.53 -516.834981 3 1 -0.0001 iter: 4 19:51:26 -3.08 -2.40 -516.576375 3 1 -0.0002 iter: 5 19:52:34 -3.39 -2.91 -516.541700 3 1 -0.0002 iter: 6 19:53:43 -4.38 -3.24 -516.544572 3 1 -0.0002 iter: 7 19:54:52 -4.60 -3.45 -516.539222 2 1 -0.0003 iter: 8 19:56:00 -5.16 -3.88 -516.539024 2 1 -0.0002 iter: 9 19:57:08 -5.61 -3.99 -516.538804 2 1 -0.0001 iter: 10 19:58:17 -6.11 -4.10 -516.539970 2 1 -0.0001 Converged after 10 iterations. Dipole moment: (-60.940130, -45.606944, -0.200412) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000093) 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, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 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, -0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000006) 27 O ( 0.000000, 0.000000, -0.000002) 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, 0.000000) 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, -0.000001) 48 Ru ( 0.000000, 0.000000, 0.000004) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000008) 52 Ru ( 0.000000, 0.000000, -0.000006) 53 Ru ( 0.000000, 0.000000, 0.000005) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 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, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 Ru ( 0.000000, 0.000000, 0.000004) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, 0.000004) 71 Ni ( 0.000000, 0.000000, -0.000101) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.702407 Potential: -537.030837 External: +0.000000 XC: -381.400560 Entropy (-ST): -0.485621 Local: +23.431830 -------------------------- Free energy: -516.782780 Extrapolated: -516.539970 Dipole-layer corrected work functions: 5.694865, 6.302896 eV Spin contamination: 0.000081 electrons Fermi level: -5.99888 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06313 0.26109 -6.06312 0.26109 0 338 -6.00054 0.16943 -6.00054 0.16944 0 339 -5.97252 0.12372 -5.97254 0.12375 0 340 -5.92878 0.06583 -5.92878 0.06583 1 337 -6.02155 0.20381 -6.02156 0.20383 1 338 -6.01272 0.18958 -6.01272 0.18958 1 339 -5.98771 0.14813 -5.98772 0.14814 1 340 -5.96588 0.11357 -5.96588 0.11358 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 -0.01062 -0.32263 1 O -0.00022 -0.01310 0.53309 2 O -0.46466 0.01235 -0.69266 3 O 0.46434 0.01253 -0.69241 4 O -0.00186 -0.00081 0.02652 5 O -0.00062 0.01126 0.37506 6 O 0.04494 -0.01078 -0.05681 7 O -0.04503 -0.01134 -0.05654 8 O 0.00378 -0.04458 0.05355 9 O 0.00360 -0.02487 0.06937 10 O -0.01022 -0.00798 0.00074 11 O 0.00294 -0.03330 0.00679 12 O -0.00774 0.05391 0.05374 13 O -0.01923 0.01148 -0.03493 14 O 0.00010 -0.01146 -0.33951 15 O 0.00013 -0.00684 0.53458 16 O -0.45210 -0.00447 -0.69320 17 O 0.45242 -0.00478 -0.69327 18 O 0.00222 -0.01148 -0.02676 19 O 0.00341 -0.11455 0.63572 20 O 0.00933 0.00266 -0.05131 21 O -0.00989 0.00256 -0.05251 22 O 0.00101 0.07363 -0.02247 23 O 0.00732 0.02181 -0.11265 24 O -0.00767 0.01499 -0.01380 25 O 0.00327 0.02381 -0.01683 26 O -0.01568 -0.03485 0.01574 27 O -0.00182 0.00215 -0.00495 28 O -0.00566 -0.02189 0.00326 29 O -0.00006 0.00873 -0.33879 30 O 0.00005 -0.00509 0.53259 31 O -0.45615 -0.00877 -0.68029 32 O 0.45628 -0.00861 -0.68025 33 O 0.00045 -0.04117 0.02026 34 O 0.00171 0.02739 0.71648 35 O -0.01926 0.00149 -0.01767 36 O 0.01933 0.00151 -0.01806 37 O 0.00002 -0.07027 0.01559 38 O 0.00402 0.02288 -0.00102 39 O -0.01883 0.01400 -0.01549 40 O 0.02093 0.02496 -0.01302 41 O 0.00516 0.00487 0.03358 42 O -0.03400 0.03337 0.00463 43 O -0.01691 0.02094 -0.00766 44 O -0.00008 0.00141 1.42530 45 O 0.00001 0.00899 1.44044 46 O -0.00057 -0.01466 1.40321 47 Ru -0.00003 0.00033 1.69313 48 Ru 0.00056 -0.02365 -2.36562 49 Ru 0.00022 0.08494 0.17939 50 Ru -0.00048 -0.01051 -0.31888 51 Ru 0.00396 -0.01785 0.00975 52 Ru 0.00462 -0.04944 -0.04082 53 Ru -0.00517 -0.02533 0.00764 54 Ru -0.00704 0.00565 -0.01009 55 Ru 0.00006 -0.01295 1.67469 56 Ru 0.00009 0.05734 -2.35915 57 Ru -0.00032 0.01304 0.00992 58 Ru 0.00043 0.04495 -0.31791 59 Ru -0.00243 0.01190 -0.01195 60 Ru 0.00196 0.03217 -0.04073 61 Ru 0.00248 -0.01728 -0.02819 62 Ru -0.00009 0.01546 1.66469 63 Ru 0.00031 -0.02069 -2.33400 64 Ru -0.00058 -0.06674 0.13002 65 Ru -0.00012 -0.00722 -0.30865 66 Ru 0.00075 0.01307 -0.01304 67 Ru 0.00676 0.00272 0.00653 68 Ru 0.00028 -0.00626 -0.00939 69 O -0.00468 0.02538 0.03277 70 Ni 0.00602 0.01529 0.02685 71 Ni 0.00363 0.00112 -0.00334 72 O 0.01884 0.00322 0.02492 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 O ORu O O Ru RuO 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 3.197813 0.007124 20.159113 ( 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 -0.001512 0.015499 23.393924 ( 0.0000, 0.0000, 0.0000) 9 O 3.202353 0.011106 22.637605 ( 0.0000, 0.0000, 0.0000) 10 O 1.244991 1.553039 21.421027 ( 0.0000, 0.0000, 0.0000) 11 O 5.149940 1.554749 21.419515 ( 0.0000, 0.0000, 0.0000) 12 O 0.003962 -0.013138 25.796186 ( 0.0000, 0.0000, 0.0000) 13 O 4.415583 1.556291 24.710501 ( 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 3.114491 20.151580 ( 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 -0.001592 3.056978 23.362353 ( 0.0000, 0.0000, 0.0000) 23 O 3.200653 3.110932 22.764146 ( 0.0000, 0.0000, 0.0000) 24 O 1.248869 4.650634 21.424909 ( 0.0000, 0.0000, 0.0000) 25 O 5.147390 4.650620 21.424512 ( 0.0000, 0.0000, 0.0000) 26 O 0.010580 3.056747 25.855258 ( 0.0000, 0.0000, 0.0000) 27 O 4.409434 4.702555 24.729262 ( 0.0000, 0.0000, 0.0000) 28 O 1.987107 4.705161 24.722497 ( 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 3.197155 6.196173 20.165904 ( 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 0.000245 6.221848 23.383837 ( 0.0000, 0.0000, 0.0000) 38 O 3.198110 6.197193 22.566953 ( 0.0000, 0.0000, 0.0000) 39 O 1.235407 7.774083 21.418956 ( 0.0000, 0.0000, 0.0000) 40 O 5.158448 7.772441 21.417043 ( 0.0000, 0.0000, 0.0000) 41 O 0.006396 6.264394 25.932522 ( 0.0000, 0.0000, 0.0000) 42 O 4.425636 7.770449 24.702691 ( 0.0000, 0.0000, 0.0000) 43 O 1.976958 7.773495 24.704207 ( 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 -0.000825 0.002873 21.438069 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198083 1.599245 21.449069 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201490 -0.009948 24.508016 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002766 1.585310 24.728266 ( 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 0.000411 3.109058 21.452119 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198290 4.619606 21.457410 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197401 3.213259 24.969664 ( 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 0.000221 6.209017 21.459459 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197885 7.759196 21.394119 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003547 7.666547 24.787324 ( 0.0000, 0.0000, 0.0000) 69 O 3.181946 3.061454 26.651807 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.199796 6.221366 24.520615 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.002062 4.625097 24.662536 ( 0.0000, 0.0000, 1.1000) 72 O 1.983672 1.554863 24.695745 ( 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 20:00:54 -2.32 +inf -537.682710 3 1 -0.0001 iter: 2 20:02:03 -0.96 -1.46 -735.583293 37 1 -0.0001 iter: 3 20:03:12 -1.38 -1.03 -523.732263 37 1 -0.0000 iter: 4 20:04:21 -1.75 -1.72 -517.007858 4 1 -0.0000 iter: 5 20:05:30 -2.04 -2.35 -516.936471 2 1 -0.0000 iter: 6 20:06:38 -2.88 -2.27 -516.599720 3 1 -0.0001 iter: 7 20:07:46 -3.23 -2.71 -516.556970 2 1 -0.0001 iter: 8 20:08:54 -3.46 -3.05 -516.544964 3 1 -0.0001 iter: 9 20:10:02 -3.77 -3.19 -516.546133 2 1 -0.0001 iter: 10 20:11:12 -4.06 -3.21 -516.543969 2 1 -0.0001 iter: 11 20:12:21 -4.31 -3.10 -516.540070 2 1 -0.0001 iter: 12 20:13:29 -4.52 -3.40 -516.540878 2 1 -0.0001 iter: 13 20:14:38 -4.85 -3.42 -516.541184 2 1 -0.0001 iter: 14 20:15:48 -5.12 -3.47 -516.539078 2 1 -0.0001 iter: 15 20:16:57 -5.31 -3.38 -516.541201 2 1 -0.0001 iter: 16 20:18:05 -5.62 -3.50 -516.539852 2 1 -0.0001 iter: 17 20:19:14 -5.71 -3.61 -516.539186 3 1 -0.0002 iter: 18 20:20:23 -5.60 -3.70 -516.537809 3 1 -0.0001 iter: 19 20:21:31 -5.74 -3.77 -516.541634 3 1 -0.0001 iter: 20 20:22:40 -5.73 -3.48 -516.537880 3 1 -0.0001 iter: 21 20:23:49 -5.85 -4.00 -516.537878 2 1 -0.0001 iter: 22 20:24:58 -6.15 -4.11 -516.537826 2 1 -0.0002 Converged after 22 iterations. Dipole moment: (-60.950269, -45.604797, -0.202930) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000121) 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, -0.000006) 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, -0.000002) 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, -0.000005) 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, -0.000001) 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, -0.000005) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000004) 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, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000006) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, 0.000000) 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, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000010) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, -0.000020) 71 Ni ( 0.000000, 0.000000, -0.000070) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.777558 Potential: -536.298624 External: +0.000000 XC: -381.199398 Entropy (-ST): -0.488460 Local: +23.426868 -------------------------- Free energy: -516.782056 Extrapolated: -516.537826 Dipole-layer corrected work functions: 5.698341, 6.314014 eV Spin contamination: 0.000043 electrons Fermi level: -6.00618 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06815 0.25848 -6.06815 0.25849 0 338 -6.00884 0.17111 -6.00885 0.17111 0 339 -5.98072 0.12512 -5.98073 0.12515 0 340 -5.93652 0.06631 -5.93653 0.06631 1 337 -6.02984 0.20538 -6.02985 0.20541 1 338 -6.01829 0.18675 -6.01829 0.18675 1 339 -5.99477 0.14774 -5.99478 0.14775 1 340 -5.97374 0.11443 -5.97375 0.11444 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.00985 -0.32246 1 O -0.00014 -0.01107 0.52504 2 O -0.46841 0.01260 -0.67553 3 O 0.46817 0.01276 -0.67538 4 O -0.00355 -0.04109 -0.02749 5 O -0.00109 0.01341 0.36046 6 O 0.04544 -0.01392 -0.06085 7 O -0.04535 -0.01419 -0.06041 8 O 0.01037 -0.02668 0.06482 9 O -0.00845 -0.00666 -0.01001 10 O -0.00612 -0.00132 0.00417 11 O 0.02096 -0.00887 0.00666 12 O -0.00611 -0.00617 -0.01360 13 O -0.00026 -0.00918 -0.02141 14 O 0.00002 -0.01148 -0.33865 15 O 0.00009 -0.00703 0.52333 16 O -0.45558 -0.00438 -0.67672 17 O 0.45594 -0.00467 -0.67687 18 O 0.00012 -0.02150 0.05789 19 O 0.00262 -0.11491 0.63481 20 O 0.01256 0.00427 -0.06268 21 O -0.01310 0.00396 -0.06380 22 O 0.00275 0.05567 -0.03727 23 O -0.00311 0.00515 -0.08734 24 O -0.01402 -0.00728 0.01682 25 O 0.01616 -0.00300 0.01363 26 O -0.01841 -0.04090 -0.04250 27 O -0.04421 0.00468 0.01084 28 O 0.05127 -0.00314 0.00739 29 O -0.00009 0.00943 -0.33857 30 O 0.00018 -0.00712 0.52401 31 O -0.46021 -0.00908 -0.66304 32 O 0.46017 -0.00895 -0.66303 33 O 0.00019 0.02562 0.01065 34 O 0.00150 0.03300 0.70243 35 O -0.02702 0.00227 -0.00399 36 O 0.02707 0.00217 -0.00391 37 O 0.00193 -0.05334 -0.03628 38 O -0.00094 0.01767 0.00026 39 O 0.03695 0.00357 -0.01163 40 O -0.00945 0.00575 -0.00878 41 O 0.00573 0.02029 -0.04865 42 O 0.04754 0.00155 0.00614 43 O -0.06493 -0.00489 -0.01251 44 O -0.00006 0.00152 1.40934 45 O 0.00005 0.00857 1.42706 46 O -0.00051 -0.01411 1.38657 47 Ru -0.00005 0.00139 1.73649 48 Ru 0.00048 -0.02557 -2.37411 49 Ru -0.00025 0.08360 0.18248 50 Ru -0.00021 -0.00863 -0.32459 51 Ru 0.00382 0.01796 0.04113 52 Ru -0.00769 0.02581 -0.00445 53 Ru -0.00936 0.06662 0.06800 54 Ru -0.00584 -0.00570 -0.02170 55 Ru 0.00000 -0.01395 1.71752 56 Ru -0.00003 0.06078 -2.36657 57 Ru -0.00038 0.01375 -0.03341 58 Ru 0.00052 0.04261 -0.32427 59 Ru -0.00673 -0.00533 0.01023 60 Ru -0.00346 -0.01461 -0.02249 61 Ru 0.00273 0.00468 0.12168 62 Ru -0.00011 0.01542 1.70851 63 Ru 0.00045 -0.02213 -2.34057 64 Ru -0.00093 -0.06607 0.12498 65 Ru 0.00020 -0.00868 -0.31594 66 Ru -0.00454 -0.00079 0.00894 67 Ru -0.00735 -0.02895 -0.00178 68 Ru -0.01417 0.06025 0.06154 69 O 0.00910 0.03293 -0.12227 70 Ni -0.00218 -0.03486 0.00151 71 Ni -0.00265 -0.02576 0.05590 72 O 0.00401 -0.02652 0.02302 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 O ORu O O Ru RuO 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 3.197786 0.006037 20.158261 ( 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 -0.001363 0.016014 23.393794 ( 0.0000, 0.0000, 0.0000) 9 O 3.202230 0.011004 22.637154 ( 0.0000, 0.0000, 0.0000) 10 O 1.244989 1.553359 21.420789 ( 0.0000, 0.0000, 0.0000) 11 O 5.150241 1.555241 21.419240 ( 0.0000, 0.0000, 0.0000) 12 O 0.003888 -0.013762 25.795035 ( 0.0000, 0.0000, 0.0000) 13 O 4.415665 1.555834 24.710665 ( 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 3.197441 3.114069 20.153014 ( 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 -0.001519 3.058117 23.361889 ( 0.0000, 0.0000, 0.0000) 23 O 3.200595 3.110736 22.764012 ( 0.0000, 0.0000, 0.0000) 24 O 1.248737 4.650100 21.425754 ( 0.0000, 0.0000, 0.0000) 25 O 5.147563 4.650089 21.425369 ( 0.0000, 0.0000, 0.0000) 26 O 0.010698 3.055632 25.854005 ( 0.0000, 0.0000, 0.0000) 27 O 4.408816 4.703017 24.729619 ( 0.0000, 0.0000, 0.0000) 28 O 1.987980 4.705900 24.722702 ( 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 3.197143 6.197423 20.165795 ( 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 0.000454 6.221685 23.383116 ( 0.0000, 0.0000, 0.0000) 38 O 3.197981 6.197157 22.566905 ( 0.0000, 0.0000, 0.0000) 39 O 1.236116 7.773962 21.418782 ( 0.0000, 0.0000, 0.0000) 40 O 5.158321 7.772253 21.416917 ( 0.0000, 0.0000, 0.0000) 41 O 0.006528 6.265037 25.930766 ( 0.0000, 0.0000, 0.0000) 42 O 4.426525 7.769895 24.702207 ( 0.0000, 0.0000, 0.0000) 43 O 1.976070 7.773169 24.703607 ( 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 -0.000757 0.003351 21.438197 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197925 1.599716 21.450000 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201529 -0.009292 24.509264 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002743 1.585177 24.727704 ( 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 0.000423 3.108808 21.452342 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198210 4.619143 21.457666 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197413 3.213863 24.970135 ( 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 0.000206 6.208641 21.459655 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197734 7.758946 21.394381 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003415 7.667658 24.787460 ( 0.0000, 0.0000, 0.0000) 69 O 3.182053 3.061158 26.650049 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.199865 6.220576 24.519911 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.002025 4.624711 24.663598 ( 0.0000, 0.0000, 1.1000) 72 O 1.983505 1.554319 24.695468 ( 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 20:27:35 -3.72 +inf -516.813286 3 1 -0.0001 iter: 2 20:28:45 -2.91 -2.41 -521.407044 3 1 -0.0002 iter: 3 20:29:53 -3.02 -1.71 -516.557792 3 1 -0.0002 iter: 4 20:31:02 -3.93 -3.16 -516.551231 3 1 -0.0003 iter: 5 20:32:11 -4.47 -3.26 -516.543341 3 1 -0.0002 iter: 6 20:33:20 -4.86 -3.55 -516.538752 3 1 -0.0003 iter: 7 20:34:27 -5.40 -3.62 -516.540041 2 1 -0.0002 iter: 8 20:35:35 -5.96 -3.83 -516.539038 2 1 -0.0001 iter: 9 20:36:44 -6.15 -3.85 -516.539003 2 1 -0.0001 iter: 10 20:37:53 -6.21 -3.94 -516.539172 2 1 -0.0001 iter: 11 20:39:01 -6.52 -4.09 -516.538911 2 1 -0.0002 Converged after 11 iterations. Dipole moment: (-60.977749, -45.562552, -0.198508) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000130) 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, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 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, -0.000008) 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, -0.000003) 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, -0.000002) 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, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000010) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000009) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, -0.000003) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000017) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, -0.000036) 71 Ni ( 0.000000, 0.000000, -0.000089) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +377.656731 Potential: -536.085449 External: +0.000000 XC: -381.289101 Entropy (-ST): -0.488422 Local: +23.423119 -------------------------- Free energy: -516.783122 Extrapolated: -516.538911 Dipole-layer corrected work functions: 5.700421, 6.302679 eV Spin contamination: 0.000074 electrons Fermi level: -6.00155 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06291 0.25777 -6.06291 0.25777 0 338 -6.00399 0.17073 -6.00399 0.17073 0 339 -5.97719 0.12686 -5.97721 0.12688 0 340 -5.93187 0.06628 -5.93188 0.06629 1 337 -6.02629 0.20707 -6.02631 0.20711 1 338 -6.01358 0.18663 -6.01359 0.18663 1 339 -5.98991 0.14735 -5.98991 0.14736 1 340 -5.96883 0.11400 -5.96884 0.11401 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.01089 -0.31669 1 O -0.00028 -0.01147 0.53694 2 O -0.46106 0.01240 -0.69720 3 O 0.46084 0.01256 -0.69704 4 O -0.00106 -0.08780 -0.06016 5 O -0.00134 0.01313 0.36874 6 O 0.04536 -0.01298 -0.05740 7 O -0.04530 -0.01325 -0.05735 8 O 0.01000 -0.00782 0.04077 9 O -0.00520 -0.00138 -0.02953 10 O -0.00224 0.00233 -0.00674 11 O 0.03197 0.00074 -0.00289 12 O -0.00716 -0.05193 -0.03953 13 O 0.00817 -0.04544 -0.02753 14 O -0.00002 -0.01183 -0.33276 15 O 0.00002 -0.00753 0.54678 16 O -0.44847 -0.00424 -0.69818 17 O 0.44884 -0.00453 -0.69829 18 O -0.00005 -0.02382 0.11018 19 O 0.00314 -0.11338 0.63516 20 O 0.01178 0.00343 -0.05478 21 O -0.01238 0.00314 -0.05613 22 O 0.00252 0.06811 -0.04894 23 O -0.00336 -0.01485 -0.09657 24 O -0.00942 -0.01460 0.02016 25 O 0.01701 -0.00959 0.01922 26 O -0.01243 -0.04888 -0.05829 27 O -0.08723 0.01710 0.01548 28 O 0.10592 0.02200 0.01165 29 O -0.00010 0.01058 -0.33293 30 O 0.00005 -0.00606 0.53961 31 O -0.45230 -0.00901 -0.68525 32 O 0.45230 -0.00888 -0.68526 33 O 0.00092 0.07379 0.00006 34 O 0.00157 0.02908 0.70519 35 O -0.02301 0.00249 -0.01131 36 O 0.02306 0.00235 -0.01156 37 O 0.00365 -0.04286 -0.09094 38 O -0.00055 0.02733 -0.00388 39 O 0.06782 -0.00073 -0.01625 40 O -0.01411 -0.00173 -0.01097 41 O 0.00781 0.02334 -0.07852 42 O 0.08368 -0.00405 0.00175 43 O -0.09498 0.00063 -0.01604 44 O -0.00009 0.00241 1.37596 45 O 0.00003 0.00844 1.39206 46 O -0.00052 -0.01479 1.35448 47 Ru 0.00000 0.00128 1.69871 48 Ru 0.00050 -0.02490 -2.39984 49 Ru 0.00030 0.08329 0.18850 50 Ru -0.00046 -0.00777 -0.31779 51 Ru 0.00250 -0.01199 0.01569 52 Ru 0.00086 -0.00542 -0.04851 53 Ru -0.01109 0.03135 0.02660 54 Ru -0.00395 -0.01020 -0.01246 55 Ru 0.00004 -0.01371 1.67927 56 Ru -0.00000 0.06089 -2.39160 57 Ru -0.00019 0.01351 -0.01872 58 Ru 0.00051 0.04106 -0.31729 59 Ru -0.00607 0.01225 -0.01161 60 Ru 0.00031 0.00767 -0.03940 61 Ru 0.00179 -0.00973 0.06766 62 Ru -0.00008 0.01524 1.66991 63 Ru 0.00043 -0.02296 -2.36577 64 Ru -0.00056 -0.06716 0.13001 65 Ru 0.00005 -0.00830 -0.30529 66 Ru -0.00166 0.01319 -0.00387 67 Ru 0.00037 -0.01172 -0.01294 68 Ru -0.00469 0.01616 0.02588 69 O 0.00454 0.01771 -0.10919 70 Ni -0.00232 -0.01415 -0.01287 71 Ni -0.00038 -0.01522 0.02454 72 O -0.00631 -0.06514 0.00557 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 O ORu O O Ru RuO 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 3.197463 0.002134 20.153274 ( 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 -0.000142 0.016566 23.395742 ( 0.0000, 0.0000, 0.0000) 9 O 3.201421 0.009288 22.634406 ( 0.0000, 0.0000, 0.0000) 10 O 1.244914 1.555116 21.419819 ( 0.0000, 0.0000, 0.0000) 11 O 5.151501 1.557396 21.418193 ( 0.0000, 0.0000, 0.0000) 12 O 0.003623 -0.015641 25.791740 ( 0.0000, 0.0000, 0.0000) 13 O 4.415741 1.555094 24.709876 ( 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 3.197186 3.112189 20.158458 ( 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 -0.001142 3.062859 23.360489 ( 0.0000, 0.0000, 0.0000) 23 O 3.200267 3.110790 22.761448 ( 0.0000, 0.0000, 0.0000) 24 O 1.247794 4.647612 21.430590 ( 0.0000, 0.0000, 0.0000) 25 O 5.148654 4.647677 21.430015 ( 0.0000, 0.0000, 0.0000) 26 O 0.010364 3.049488 25.848530 ( 0.0000, 0.0000, 0.0000) 27 O 4.406513 4.704314 24.731729 ( 0.0000, 0.0000, 0.0000) 28 O 1.991228 4.707930 24.723941 ( 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 3.197036 6.201038 20.164617 ( 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 0.001540 6.218855 23.381393 ( 0.0000, 0.0000, 0.0000) 38 O 3.197255 6.197689 22.567567 ( 0.0000, 0.0000, 0.0000) 39 O 1.238615 7.773604 21.417484 ( 0.0000, 0.0000, 0.0000) 40 O 5.157885 7.771717 21.415750 ( 0.0000, 0.0000, 0.0000) 41 O 0.007457 6.268940 25.922599 ( 0.0000, 0.0000, 0.0000) 42 O 4.431275 7.767503 24.698579 ( 0.0000, 0.0000, 0.0000) 43 O 1.971336 7.771234 24.699133 ( 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 -0.000199 0.007629 21.440526 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196527 1.603438 21.456127 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201611 -0.003144 24.521892 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002301 1.583752 24.723792 ( 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 0.000339 3.106982 21.454906 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197586 4.615947 21.459210 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197696 3.217026 24.976918 ( 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 6.205921 21.461688 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196260 7.756477 21.396056 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002487 7.677591 24.789960 ( 0.0000, 0.0000, 0.0000) 69 O 3.182862 3.061553 26.639768 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200340 6.214851 24.517215 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.001741 4.621559 24.671159 ( 0.0000, 0.0000, 1.1000) 72 O 1.983214 1.552614 24.695393 ( 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 20:41:38 -2.18 +inf -521.663315 3 1 -0.0001 iter: 2 20:42:47 -1.64 -1.79 -571.217619 35 1 +0.0000 iter: 3 20:43:56 -1.92 -1.31 -516.656708 4 1 -0.0001 iter: 4 20:45:05 -2.65 -2.60 -516.595957 3 1 -0.0001 iter: 5 20:46:14 -3.34 -2.79 -516.551993 3 1 -0.0002 iter: 6 20:47:22 -3.71 -3.00 -516.530698 3 1 -0.0002 iter: 7 20:48:31 -4.25 -3.20 -516.531287 3 1 -0.0002 iter: 8 20:49:40 -4.49 -3.01 -516.534602 2 1 -0.0002 iter: 9 20:50:49 -5.01 -3.13 -516.525958 3 1 -0.0002 iter: 10 20:51:59 -5.30 -3.31 -516.525887 2 1 -0.0002 iter: 11 20:53:07 -5.37 -3.38 -516.525224 2 1 -0.0002 iter: 12 20:54:16 -5.25 -3.40 -516.527257 2 1 -0.0002 iter: 13 20:55:25 -5.54 -3.41 -516.525385 2 1 -0.0003 iter: 14 20:56:33 -5.55 -3.56 -516.525758 2 1 -0.0002 iter: 15 20:57:42 -5.31 -3.56 -516.525267 2 1 -0.0003 iter: 16 20:58:52 -5.38 -3.67 -516.526084 2 1 -0.0001 iter: 17 21:00:00 -5.72 -3.59 -516.524182 2 1 -0.0001 iter: 18 21:01:07 -5.72 -3.70 -516.524867 2 1 -0.0002 iter: 19 21:02:15 -5.65 -3.82 -516.524737 2 1 -0.0002 iter: 20 21:03:24 -5.85 -3.86 -516.525124 2 1 -0.0002 iter: 21 21:04:33 -6.21 -3.79 -516.524172 2 1 -0.0003 iter: 22 21:05:42 -6.46 -3.91 -516.524612 2 1 -0.0002 iter: 23 21:06:50 -6.43 -3.92 -516.524485 2 1 -0.0001 iter: 24 21:07:59 -6.59 -3.97 -516.524530 2 1 -0.0002 iter: 25 21:09:08 -6.81 -3.97 -516.523994 2 1 -0.0002 iter: 26 21:10:16 -7.09 -3.91 -516.524423 2 1 -0.0002 iter: 27 21:11:24 -6.99 -4.02 -516.524268 2 1 -0.0003 Converged after 27 iterations. Dipole moment: (-61.085520, -45.598800, -0.184068) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000198) 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, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000007) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 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, -0.000010) 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, -0.000004) 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, 0.000000) 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, -0.000004) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000011) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000002) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000010) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000016) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, 0.000009) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, 0.000006) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000009) 60 Ru ( 0.000000, 0.000000, -0.000000) 61 Ru ( 0.000000, 0.000000, -0.000006) 62 Ru ( 0.000000, 0.000000, -0.000005) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 Ru ( 0.000000, 0.000000, 0.000019) 69 O ( 0.000000, 0.000000, 0.000001) 70 Ni ( 0.000000, 0.000000, -0.000064) 71 Ni ( 0.000000, 0.000000, -0.000111) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.321233 Potential: -538.297725 External: +0.000000 XC: -381.710558 Entropy (-ST): -0.487887 Local: +23.406725 -------------------------- Free energy: -516.768211 Extrapolated: -516.524268 Dipole-layer corrected work functions: 5.696270, 6.254716 eV Spin contamination: 0.000105 electrons Fermi level: -5.97549 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.03736 0.25836 -6.03736 0.25836 0 338 -5.97674 0.16874 -5.97674 0.16874 0 339 -5.95422 0.13174 -5.95424 0.13178 0 340 -5.90642 0.06692 -5.90643 0.06693 1 337 -6.00378 0.21259 -6.00381 0.21264 1 338 -5.98651 0.18495 -5.98651 0.18495 1 339 -5.96323 0.14634 -5.96324 0.14635 1 340 -5.94150 0.11210 -5.94151 0.11211 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 -0.01102 -0.32070 1 O -0.00030 -0.01266 0.53130 2 O -0.46327 0.01306 -0.69068 3 O 0.46316 0.01316 -0.69024 4 O 0.00230 0.07225 0.20345 5 O 0.00089 0.02348 0.38305 6 O 0.04380 -0.00763 -0.06099 7 O -0.04443 -0.00773 -0.06091 8 O -0.01266 0.00250 -0.03701 9 O 0.00477 0.04697 0.33217 10 O 0.01243 -0.00908 0.04272 11 O -0.06776 -0.03419 0.05059 12 O -0.01114 0.11792 0.20254 13 O 0.03847 0.10540 0.01757 14 O 0.00014 -0.01491 -0.33768 15 O 0.00003 -0.00844 0.54096 16 O -0.45112 -0.00437 -0.69210 17 O 0.45145 -0.00466 -0.69174 18 O 0.00313 0.01571 -0.12890 19 O 0.00426 -0.10761 0.66058 20 O 0.00573 0.00039 -0.04894 21 O -0.00719 0.00007 -0.05060 22 O 0.00293 -0.03553 0.07584 23 O -0.00569 0.01006 0.13806 24 O 0.03053 0.03197 -0.07920 25 O -0.05163 0.03385 -0.07312 26 O -0.01442 0.03092 0.20506 27 O 0.08141 -0.06785 -0.00711 28 O -0.08510 -0.09043 0.00570 29 O -0.00001 0.01422 -0.33406 30 O -0.00011 -0.00489 0.53176 31 O -0.45558 -0.00925 -0.67846 32 O 0.45590 -0.00911 -0.67826 33 O -0.00005 -0.10457 0.06870 34 O 0.00215 0.01412 0.73585 35 O -0.01867 -0.00181 -0.03196 36 O 0.01821 -0.00196 -0.03237 37 O -0.01005 0.05419 0.12680 38 O 0.01334 -0.06528 -0.07763 39 O -0.11479 0.01775 0.02159 40 O 0.04512 0.03128 0.02568 41 O 0.00244 0.00600 0.18485 42 O -0.19298 0.10036 0.06512 43 O 0.14797 0.08637 0.06625 44 O -0.00031 0.00334 1.39923 45 O -0.00036 0.00964 1.40674 46 O -0.00055 -0.01564 1.37154 47 Ru 0.00004 -0.00022 1.71888 48 Ru 0.00051 -0.02273 -2.38864 49 Ru 0.00115 0.08139 0.15492 50 Ru -0.00022 -0.01036 -0.31862 51 Ru -0.00488 -0.21189 -0.04266 52 Ru 0.04864 -0.25841 -0.18056 53 Ru -0.01653 -0.32458 -0.29497 54 Ru 0.00496 0.05691 -0.10165 55 Ru 0.00008 -0.01520 1.69925 56 Ru 0.00003 0.05970 -2.37896 57 Ru 0.00008 0.01002 0.03913 58 Ru 0.00147 0.04456 -0.31216 59 Ru -0.00311 0.08316 -0.09280 60 Ru 0.01417 0.18837 -0.08838 61 Ru -0.00372 -0.04744 -0.77415 62 Ru -0.00014 0.01811 1.68914 63 Ru 0.00010 -0.02385 -2.35401 64 Ru 0.00005 -0.06458 0.11760 65 Ru 0.00012 -0.01019 -0.30684 66 Ru 0.00776 0.11355 -0.04258 67 Ru 0.06045 0.08205 -0.04154 68 Ru 0.01469 -0.31628 -0.19933 69 O -0.03139 -0.04294 0.83592 70 Ni -0.00770 0.18948 0.03952 71 Ni 0.00904 0.07872 -0.14884 72 O -0.03005 0.11449 0.05718 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 O ORu O O Ru RuO 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 3.197684 0.005065 20.157206 ( 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 -0.001031 0.016117 23.394466 ( 0.0000, 0.0000, 0.0000) 9 O 3.202106 0.010527 22.637378 ( 0.0000, 0.0000, 0.0000) 10 O 1.245083 1.553794 21.420579 ( 0.0000, 0.0000, 0.0000) 11 O 5.150468 1.555767 21.419028 ( 0.0000, 0.0000, 0.0000) 12 O 0.003840 -0.014485 25.794932 ( 0.0000, 0.0000, 0.0000) 13 O 4.415849 1.555580 24.710256 ( 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 3.197389 3.113654 20.154620 ( 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 -0.001396 3.058758 23.361748 ( 0.0000, 0.0000, 0.0000) 23 O 3.200559 3.110680 22.763146 ( 0.0000, 0.0000, 0.0000) 24 O 1.248553 4.649572 21.426904 ( 0.0000, 0.0000, 0.0000) 25 O 5.147855 4.649602 21.426436 ( 0.0000, 0.0000, 0.0000) 26 O 0.010341 3.053928 25.853367 ( 0.0000, 0.0000, 0.0000) 27 O 4.408146 4.702961 24.730372 ( 0.0000, 0.0000, 0.0000) 28 O 1.989083 4.706067 24.723395 ( 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 3.197093 6.198075 20.165743 ( 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 0.000743 6.220823 23.382528 ( 0.0000, 0.0000, 0.0000) 38 O 3.197838 6.197468 22.567009 ( 0.0000, 0.0000, 0.0000) 39 O 1.236674 7.774030 21.418397 ( 0.0000, 0.0000, 0.0000) 40 O 5.158202 7.772239 21.416535 ( 0.0000, 0.0000, 0.0000) 41 O 0.006977 6.266347 25.929055 ( 0.0000, 0.0000, 0.0000) 42 O 4.427908 7.769384 24.701456 ( 0.0000, 0.0000, 0.0000) 43 O 1.974946 7.772755 24.702472 ( 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 -0.000680 0.003945 21.438712 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197704 1.599964 21.450616 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201499 -0.008428 24.511135 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002631 1.584727 24.726969 ( 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 0.000371 3.108666 21.452884 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198120 4.618932 21.457481 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197484 3.214149 24.970985 ( 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 6.208395 21.460070 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197421 7.758391 21.394549 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003402 7.669164 24.787628 ( 0.0000, 0.0000, 0.0000) 69 O 3.182171 3.061220 26.648660 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200062 6.219408 24.519626 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.002047 4.623988 24.665385 ( 0.0000, 0.0000, 1.1000) 72 O 1.983301 1.553699 24.696336 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:14:01 -2.41 +inf -517.017014 3 1 -0.0004 iter: 2 21:15:09 -2.43 -2.22 -525.102593 3 1 -0.0002 iter: 3 21:16:18 -2.68 -1.69 -516.600943 3 1 -0.0004 iter: 4 21:17:27 -3.25 -2.76 -516.552062 3 1 -0.0005 iter: 5 21:18:35 -4.09 -2.96 -516.547110 2 1 -0.0005 iter: 6 21:19:43 -4.40 -3.22 -516.544133 3 1 -0.0006 iter: 7 21:20:52 -4.70 -3.33 -516.540474 2 1 -0.0001 iter: 8 21:22:00 -5.26 -3.35 -516.542602 2 1 -0.0001 iter: 9 21:23:08 -5.35 -3.40 -516.541125 2 1 -0.0001 iter: 10 21:24:16 -5.46 -3.51 -516.541035 2 1 -0.0001 iter: 11 21:25:24 -5.50 -3.54 -516.539292 2 1 +0.0000 iter: 12 21:26:34 -5.75 -3.41 -516.540618 2 1 +0.0000 iter: 13 21:27:43 -5.88 -3.62 -516.539855 2 1 +0.0001 iter: 14 21:28:52 -5.67 -3.72 -516.539694 2 1 +0.0001 iter: 15 21:30:00 -5.53 -3.81 -516.539018 2 1 +0.0001 iter: 16 21:31:09 -6.28 -3.76 -516.540275 2 1 +0.0002 iter: 17 21:32:18 -5.90 -3.75 -516.539189 2 1 +0.0002 iter: 18 21:33:27 -5.63 -3.93 -516.539090 2 1 +0.0002 iter: 19 21:34:36 -5.86 -3.95 -516.538986 1 1 +0.0000 iter: 20 21:35:45 -5.95 -3.92 -516.543984 2 1 +0.0001 iter: 21 21:36:53 -5.74 -3.41 -516.539159 2 1 -0.0000 iter: 22 21:38:04 -6.35 -4.09 -516.539248 2 1 +0.0001 Converged after 22 iterations. Dipole moment: (-61.014554, -45.478925, -0.197706) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000052) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000006) 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, 0.000013) 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, -0.000001) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000006) 38 O ( 0.000000, 0.000000, 0.000007) 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, 0.000004) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000005) 46 O ( 0.000000, 0.000000, -0.000005) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000016) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000009) 52 Ru ( 0.000000, 0.000000, -0.000008) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000041) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000022) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000008) 60 Ru ( 0.000000, 0.000000, -0.000009) 61 Ru ( 0.000000, 0.000000, 0.000004) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, -0.000020) 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, -0.000008) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, 0.000148) 71 Ni ( 0.000000, 0.000000, -0.000070) 72 O ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.151640 Potential: -536.517834 External: +0.000000 XC: -381.355956 Entropy (-ST): -0.488513 Local: +23.427158 -------------------------- Free energy: -516.783505 Extrapolated: -516.539248 Dipole-layer corrected work functions: 5.696812, 6.296635 eV Spin contamination: 0.000246 electrons Fermi level: -5.99672 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05822 0.25794 -6.05824 0.25796 0 338 -5.99880 0.17012 -5.99880 0.17012 0 339 -5.97298 0.12782 -5.97298 0.12782 0 340 -5.92734 0.06659 -5.92733 0.06658 1 337 -6.02198 0.20789 -6.02196 0.20786 1 338 -6.00835 0.18595 -6.00835 0.18595 1 339 -5.98508 0.14735 -5.98508 0.14735 1 340 -5.96394 0.11390 -5.96394 0.11390 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 -0.01010 -0.32065 1 O -0.00026 -0.01139 0.52917 2 O -0.46351 0.01258 -0.68908 3 O 0.46334 0.01273 -0.68888 4 O -0.00148 -0.04464 -0.01144 5 O -0.00157 0.01605 0.36368 6 O 0.04537 -0.01289 -0.05957 7 O -0.04534 -0.01298 -0.05982 8 O 0.00677 -0.02114 0.05309 9 O -0.00755 0.00331 -0.01698 10 O -0.00683 -0.00449 0.00460 11 O 0.01669 -0.01236 0.00742 12 O -0.00702 -0.02621 -0.01838 13 O -0.00277 -0.02822 -0.01524 14 O -0.00002 -0.01287 -0.33589 15 O 0.00003 -0.00704 0.53939 16 O -0.45094 -0.00422 -0.69016 17 O 0.45132 -0.00449 -0.69019 18 O 0.00098 -0.01635 0.03682 19 O 0.00272 -0.11381 0.63187 20 O 0.01125 0.00306 -0.05888 21 O -0.01203 0.00272 -0.06077 22 O 0.00328 0.04482 -0.02913 23 O -0.00577 -0.00348 -0.09370 24 O -0.00458 0.00322 0.00332 25 O 0.00472 0.00736 0.00215 26 O -0.01575 -0.00830 -0.01100 27 O -0.04018 0.00687 0.01069 28 O 0.04595 0.00176 0.00861 29 O -0.00016 0.01124 -0.33614 30 O 0.00005 -0.00671 0.53248 31 O -0.45509 -0.00916 -0.67707 32 O 0.45513 -0.00905 -0.67706 33 O 0.00048 0.03090 -0.00325 34 O 0.00121 0.02880 0.70132 35 O -0.02376 0.00207 -0.00930 36 O 0.02383 0.00182 -0.00972 37 O 0.00022 -0.03592 -0.04604 38 O 0.00035 0.01803 -0.00198 39 O 0.03142 0.00064 -0.00627 40 O -0.00868 0.00348 -0.00268 41 O 0.00454 -0.00533 -0.00780 42 O 0.03504 0.02123 -0.00001 43 O -0.05734 0.01854 -0.01131 44 O -0.00009 0.00235 1.38082 45 O 0.00001 0.00887 1.39598 46 O -0.00050 -0.01473 1.35738 47 Ru -0.00001 0.00107 1.71763 48 Ru 0.00042 -0.02494 -2.38993 49 Ru 0.00029 0.07599 0.19271 50 Ru -0.00041 -0.00885 -0.32010 51 Ru 0.00646 -0.00943 0.00150 52 Ru -0.00049 -0.00717 -0.03548 53 Ru -0.01130 0.01982 0.01996 54 Ru -0.00257 -0.02198 -0.03277 55 Ru 0.00004 -0.01413 1.69836 56 Ru -0.00009 0.06053 -2.38095 57 Ru -0.00015 0.01067 -0.02254 58 Ru 0.00062 0.04254 -0.32493 59 Ru -0.00307 0.01183 -0.00207 60 Ru -0.00184 -0.00850 -0.01186 61 Ru 0.00543 -0.00383 0.03061 62 Ru -0.00008 0.01589 1.68879 63 Ru 0.00034 -0.02266 -2.35663 64 Ru -0.00049 -0.05819 0.12791 65 Ru 0.00002 -0.00901 -0.31039 66 Ru 0.00158 0.00370 0.01144 67 Ru 0.00010 0.00725 -0.01579 68 Ru -0.00434 0.01850 -0.00399 69 O 0.00108 0.02111 -0.03152 70 Ni -0.00299 -0.00059 -0.00986 71 Ni 0.00069 -0.00082 -0.00846 72 O 0.00516 -0.04440 0.02340 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 O ORu O O Ru RuO 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 3.197636 0.004527 20.156925 ( 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 -0.000908 0.016063 23.395044 ( 0.0000, 0.0000, 0.0000) 9 O 3.202069 0.010288 22.637125 ( 0.0000, 0.0000, 0.0000) 10 O 1.245022 1.553947 21.420566 ( 0.0000, 0.0000, 0.0000) 11 O 5.150636 1.555894 21.419000 ( 0.0000, 0.0000, 0.0000) 12 O 0.003840 -0.015013 25.794922 ( 0.0000, 0.0000, 0.0000) 13 O 4.415760 1.555146 24.710087 ( 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 3.197377 3.113507 20.155133 ( 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 -0.001316 3.059132 23.361638 ( 0.0000, 0.0000, 0.0000) 23 O 3.200543 3.110643 22.762100 ( 0.0000, 0.0000, 0.0000) 24 O 1.248526 4.649513 21.427271 ( 0.0000, 0.0000, 0.0000) 25 O 5.147919 4.649595 21.426754 ( 0.0000, 0.0000, 0.0000) 26 O 0.010050 3.053410 25.853293 ( 0.0000, 0.0000, 0.0000) 27 O 4.407816 4.702959 24.730764 ( 0.0000, 0.0000, 0.0000) 28 O 1.989646 4.706123 24.723848 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197059 6.198286 20.165679 ( 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 0.000857 6.220272 23.382189 ( 0.0000, 0.0000, 0.0000) 38 O 3.197797 6.197670 22.567105 ( 0.0000, 0.0000, 0.0000) 39 O 1.236936 7.774090 21.418277 ( 0.0000, 0.0000, 0.0000) 40 O 5.158131 7.772280 21.416401 ( 0.0000, 0.0000, 0.0000) 41 O 0.007254 6.266642 25.928732 ( 0.0000, 0.0000, 0.0000) 42 O 4.428488 7.769391 24.701143 ( 0.0000, 0.0000, 0.0000) 43 O 1.974397 7.772765 24.702044 ( 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 -0.000608 0.004066 21.438710 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197632 1.599882 21.450434 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201431 -0.008259 24.511633 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002580 1.584233 24.726631 ( 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 0.000365 3.108790 21.453126 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198077 4.618816 21.457468 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197586 3.214227 24.971212 ( 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 0.000142 6.208312 21.460383 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197303 7.758349 21.394429 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003470 7.669650 24.787344 ( 0.0000, 0.0000, 0.0000) 69 O 3.182181 3.061264 26.648310 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200173 6.219058 24.519630 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.002118 4.623817 24.665728 ( 0.0000, 0.0000, 1.1000) 72 O 1.983310 1.553061 24.697229 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:40:36 -3.50 +inf -517.970177 3 1 +0.0002 iter: 2 21:41:40 -2.27 -2.05 -537.937138 3 1 +0.0001 iter: 3 21:42:45 -2.46 -1.45 -516.563472 3 1 +0.0002 iter: 4 21:43:50 -3.38 -3.08 -516.550623 2 1 +0.0002 iter: 5 21:44:53 -3.82 -3.29 -516.544504 3 1 +0.0002 iter: 6 21:45:58 -4.61 -3.48 -516.540688 2 1 +0.0003 iter: 7 21:47:03 -4.88 -3.35 -516.540377 2 1 +0.0004 iter: 8 21:48:06 -5.25 -3.81 -516.539336 2 1 +0.0001 iter: 9 21:49:11 -5.71 -3.84 -516.539484 2 1 +0.0001 iter: 10 21:50:16 -6.11 -3.96 -516.539414 2 1 +0.0000 iter: 11 21:51:20 -6.11 -3.98 -516.540119 2 1 +0.0001 iter: 12 21:52:25 -6.94 -4.14 -516.539856 2 1 +0.0001 Converged after 12 iterations. Dipole moment: (-61.036415, -45.384797, -0.198088) |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, 0.000000) 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, -0.000002) 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, 0.000001) 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, 0.000003) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 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, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000007) 54 Ru ( 0.000000, 0.000000, -0.000006) 55 Ru ( 0.000000, 0.000000, 0.000003) 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, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, -0.000005) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 Ru ( 0.000000, 0.000000, 0.000007) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000022) 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: +378.822885 Potential: -537.124281 External: +0.000000 XC: -381.420402 Entropy (-ST): -0.487368 Local: +23.425625 -------------------------- Free energy: -516.783541 Extrapolated: -516.539856 Dipole-layer corrected work functions: 5.697772, 6.298755 eV Spin contamination: 0.000028 electrons Fermi level: -5.99826 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06051 0.25881 -6.06051 0.25881 0 338 -5.99977 0.16917 -5.99977 0.16917 0 339 -5.97402 0.12703 -5.97402 0.12703 0 340 -5.92892 0.06664 -5.92892 0.06663 1 337 -6.02315 0.20731 -6.02314 0.20730 1 338 -6.01065 0.18721 -6.01065 0.18721 1 339 -5.98674 0.14754 -5.98673 0.14754 1 340 -5.96547 0.11389 -5.96547 0.11389 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 -0.01028 -0.31660 1 O -0.00030 -0.01213 0.53737 2 O -0.46072 0.01249 -0.69110 3 O 0.46058 0.01262 -0.69090 4 O -0.00002 -0.02541 0.02297 5 O -0.00080 0.01533 0.37784 6 O 0.04432 -0.01115 -0.05596 7 O -0.04450 -0.01133 -0.05604 8 O 0.00436 -0.01996 0.04034 9 O -0.00333 -0.00066 0.04881 10 O -0.00115 -0.00999 0.01012 11 O 0.00234 -0.02147 0.01506 12 O -0.00725 -0.00429 0.03753 13 O 0.00814 -0.00627 -0.03209 14 O -0.00000 -0.01261 -0.33304 15 O 0.00005 -0.00733 0.54419 16 O -0.44828 -0.00429 -0.69175 17 O 0.44866 -0.00455 -0.69174 18 O 0.00170 -0.01147 0.01424 19 O 0.00319 -0.11060 0.64206 20 O 0.00934 0.00211 -0.05089 21 O -0.01023 0.00174 -0.05237 22 O 0.00527 0.04022 -0.00783 23 O -0.00772 0.00106 -0.06046 24 O 0.00049 0.00726 -0.01130 25 O -0.00235 0.01243 -0.01089 26 O -0.01824 -0.02338 0.01661 27 O -0.02222 -0.00643 0.01171 28 O 0.02849 -0.01486 0.01364 29 O -0.00009 0.01129 -0.33243 30 O 0.00004 -0.00582 0.53844 31 O -0.45228 -0.00891 -0.67926 32 O 0.45234 -0.00879 -0.67922 33 O 0.00075 -0.00003 0.01228 34 O 0.00182 0.02738 0.71092 35 O -0.02115 0.00103 -0.01512 36 O 0.02102 0.00092 -0.01565 37 O -0.00021 -0.03117 -0.01676 38 O 0.00446 0.00870 -0.01083 39 O 0.00583 0.00818 -0.00349 40 O 0.00718 0.01214 0.00149 41 O 0.00782 0.00579 0.01083 42 O -0.01400 0.02203 0.01031 43 O -0.01409 0.02035 0.00107 44 O -0.00013 0.00222 1.39308 45 O -0.00004 0.00924 1.40744 46 O -0.00049 -0.01485 1.37006 47 Ru 0.00001 0.00069 1.70258 48 Ru 0.00045 -0.02412 -2.38029 49 Ru 0.00040 0.08238 0.17780 50 Ru -0.00023 -0.00784 -0.31012 51 Ru 0.00118 -0.04252 0.00310 52 Ru 0.01289 -0.05316 -0.04882 53 Ru -0.00675 -0.05177 -0.01847 54 Ru -0.00148 0.01994 -0.00748 55 Ru 0.00004 -0.01384 1.68351 56 Ru -0.00010 0.05922 -2.37208 57 Ru -0.00010 0.01235 0.00262 58 Ru 0.00094 0.04261 -0.30876 59 Ru -0.00196 0.01407 -0.02819 60 Ru 0.00303 0.04277 -0.03463 61 Ru 0.00050 -0.01393 -0.06550 62 Ru -0.00008 0.01587 1.67373 63 Ru 0.00035 -0.02214 -2.34698 64 Ru -0.00045 -0.06703 0.12825 65 Ru 0.00008 -0.01006 -0.29923 66 Ru 0.00146 0.02449 -0.02114 67 Ru 0.01729 0.01018 0.00363 68 Ru -0.00424 -0.05323 -0.00481 69 O -0.00287 0.01036 0.09248 70 Ni -0.00261 0.03702 0.00204 71 Ni 0.00195 0.00308 -0.01689 72 O -0.00682 -0.02532 0.02806 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 O ORu O O Ru RuO 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 3.197508 0.003565 20.156753 ( 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 -0.000658 0.015794 23.396770 ( 0.0000, 0.0000, 0.0000) 9 O 3.202164 0.009345 22.637142 ( 0.0000, 0.0000, 0.0000) 10 O 1.244940 1.554194 21.420580 ( 0.0000, 0.0000, 0.0000) 11 O 5.150867 1.555984 21.419002 ( 0.0000, 0.0000, 0.0000) 12 O 0.003933 -0.016491 25.796108 ( 0.0000, 0.0000, 0.0000) 13 O 4.415464 1.553913 24.709275 ( 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 3.197377 3.113411 20.155882 ( 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 -0.001055 3.059717 23.361812 ( 0.0000, 0.0000, 0.0000) 23 O 3.200595 3.110685 22.758978 ( 0.0000, 0.0000, 0.0000) 24 O 1.248562 4.649661 21.427832 ( 0.0000, 0.0000, 0.0000) 25 O 5.148021 4.649926 21.427173 ( 0.0000, 0.0000, 0.0000) 26 O 0.009041 3.051967 25.854045 ( 0.0000, 0.0000, 0.0000) 27 O 4.407201 4.702595 24.731924 ( 0.0000, 0.0000, 0.0000) 28 O 1.990984 4.705838 24.725447 ( 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 3.196944 6.197935 20.165802 ( 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 0.001149 6.218535 23.381618 ( 0.0000, 0.0000, 0.0000) 38 O 3.197791 6.198331 22.567386 ( 0.0000, 0.0000, 0.0000) 39 O 1.237163 7.774503 21.417909 ( 0.0000, 0.0000, 0.0000) 40 O 5.158166 7.772636 21.415961 ( 0.0000, 0.0000, 0.0000) 41 O 0.008206 6.267363 25.928856 ( 0.0000, 0.0000, 0.0000) 42 O 4.429442 7.769553 24.700535 ( 0.0000, 0.0000, 0.0000) 43 O 1.973642 7.772933 24.701167 ( 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 -0.000584 0.003915 21.438399 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197706 1.599006 21.449271 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201404 -0.009044 24.511380 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002518 1.583073 24.727289 ( 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 0.000412 3.109290 21.453575 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198092 4.619251 21.457172 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197825 3.213817 24.971129 ( 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 0.000176 6.208480 21.460682 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197189 7.758386 21.394165 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003970 7.669371 24.786308 ( 0.0000, 0.0000, 0.0000) 69 O 3.182078 3.061202 26.648845 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200588 6.218776 24.520355 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.002452 4.623519 24.666116 ( 0.0000, 0.0000, 1.1000) 72 O 1.983333 1.551152 24.700551 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:54:51 -3.72 +inf -516.746306 3 1 +0.0001 iter: 2 21:55:56 -2.87 -2.40 -520.811498 4 1 +0.0000 iter: 3 21:57:01 -3.03 -1.83 -516.582414 3 1 +0.0001 iter: 4 21:58:05 -3.66 -2.85 -516.543973 3 1 +0.0001 iter: 5 21:59:10 -4.16 -3.48 -516.540289 2 1 +0.0001 iter: 6 22:00:15 -4.92 -3.84 -516.541636 2 1 +0.0001 iter: 7 22:01:19 -5.13 -3.70 -516.539406 2 1 +0.0001 iter: 8 22:02:24 -5.79 -3.90 -516.539512 2 1 +0.0001 iter: 9 22:03:29 -6.14 -4.06 -516.539618 2 1 +0.0000 Converged after 9 iterations. Dipole moment: (-61.114402, -45.036417, -0.199508) |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, -0.000003) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000009) 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, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000003) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000024) 71 Ni ( 0.000000, 0.000000, 0.000007) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.404132 Potential: -536.729207 External: +0.000000 XC: -381.393813 Entropy (-ST): -0.488568 Local: +23.423554 -------------------------- Free energy: -516.783902 Extrapolated: -516.539618 Dipole-layer corrected work functions: 5.695831, 6.301121 eV Spin contamination: 0.000038 electrons Fermi level: -5.99848 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06050 0.25855 -6.06050 0.25855 0 338 -5.99970 0.16872 -5.99971 0.16872 0 339 -5.97468 0.12774 -5.97468 0.12773 0 340 -5.92957 0.06710 -5.92957 0.06710 1 337 -6.02386 0.20808 -6.02385 0.20807 1 338 -6.01017 0.18607 -6.01017 0.18607 1 339 -5.98696 0.14755 -5.98696 0.14755 1 340 -5.96598 0.11433 -5.96598 0.11433 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00936 -0.32475 1 O -0.00023 -0.01129 0.52460 2 O -0.46433 0.01263 -0.69095 3 O 0.46428 0.01275 -0.69077 4 O -0.00215 -0.02717 0.01864 5 O -0.00025 0.01713 0.38110 6 O 0.04520 -0.01123 -0.06136 7 O -0.04535 -0.01135 -0.06137 8 O 0.01032 -0.02614 0.09997 9 O -0.00645 -0.02947 0.04772 10 O -0.00079 -0.00548 0.00571 11 O 0.00040 -0.02356 0.01020 12 O -0.00728 -0.01721 0.04935 13 O 0.00236 -0.03674 -0.02543 14 O -0.00016 -0.01414 -0.33923 15 O 0.00013 -0.00668 0.53598 16 O -0.45202 -0.00414 -0.69188 17 O 0.45245 -0.00438 -0.69182 18 O 0.00138 -0.02569 0.01526 19 O 0.00325 -0.10859 0.63125 20 O 0.01052 0.00214 -0.05951 21 O -0.01146 0.00165 -0.06123 22 O 0.01419 0.07636 -0.02294 23 O -0.01654 0.01067 -0.11216 24 O -0.00127 0.00430 -0.00887 25 O 0.00161 0.01549 -0.00987 26 O -0.03120 -0.05858 0.04567 27 O -0.03052 -0.01456 0.02063 28 O 0.04399 -0.02684 0.02255 29 O -0.00020 0.01306 -0.33916 30 O 0.00018 -0.00739 0.52788 31 O -0.45639 -0.00913 -0.67894 32 O 0.45641 -0.00905 -0.67884 33 O -0.00060 -0.01281 0.01007 34 O 0.00252 0.02990 0.69937 35 O -0.02213 0.00054 -0.01770 36 O 0.02199 0.00043 -0.01825 37 O 0.00570 -0.05783 -0.02713 38 O 0.00467 0.01455 -0.02339 39 O 0.00383 0.01620 -0.01142 40 O 0.01659 0.01952 -0.00848 41 O 0.01819 0.01970 0.02485 42 O -0.00738 0.02930 -0.00082 43 O -0.03782 0.03706 -0.01131 44 O -0.00012 0.00231 1.40437 45 O 0.00002 0.00950 1.41867 46 O -0.00048 -0.01456 1.37991 47 Ru 0.00002 0.00073 1.71563 48 Ru 0.00032 -0.02414 -2.38491 49 Ru -0.00040 0.07583 0.17087 50 Ru 0.00019 -0.00535 -0.32208 51 Ru 0.00459 -0.02563 0.00507 52 Ru 0.00975 -0.01748 -0.02409 53 Ru -0.00915 -0.02280 -0.01115 54 Ru 0.00171 0.02070 -0.01294 55 Ru 0.00002 -0.01429 1.69550 56 Ru -0.00032 0.05843 -2.37597 57 Ru -0.00040 0.01138 -0.01116 58 Ru 0.00124 0.04358 -0.32595 59 Ru -0.00060 -0.00295 -0.01806 60 Ru -0.00004 0.01902 -0.02704 61 Ru 0.00057 -0.00869 -0.01869 62 Ru -0.00007 0.01617 1.68636 63 Ru 0.00035 -0.02137 -2.35273 64 Ru -0.00098 -0.06318 0.12013 65 Ru 0.00037 -0.01356 -0.31288 66 Ru 0.00205 0.01027 -0.02155 67 Ru 0.01442 0.00685 0.00205 68 Ru -0.00936 -0.02429 0.01567 69 O 0.00114 0.00864 0.06421 70 Ni -0.00418 0.02903 0.00558 71 Ni 0.00177 -0.00021 -0.01733 72 O -0.01311 -0.07458 0.08976 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 O ORu O O Ru RuO 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 3.197295 0.001589 20.156115 ( 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 -0.000117 0.015665 23.400466 ( 0.0000, 0.0000, 0.0000) 9 O 3.202127 0.007103 22.637240 ( 0.0000, 0.0000, 0.0000) 10 O 1.244916 1.554790 21.420430 ( 0.0000, 0.0000, 0.0000) 11 O 5.151199 1.556249 21.418811 ( 0.0000, 0.0000, 0.0000) 12 O 0.004006 -0.019644 25.797986 ( 0.0000, 0.0000, 0.0000) 13 O 4.415038 1.550793 24.708155 ( 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 3.197357 3.112999 20.157771 ( 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 -0.000319 3.061577 23.361363 ( 0.0000, 0.0000, 0.0000) 23 O 3.200199 3.110699 22.753278 ( 0.0000, 0.0000, 0.0000) 24 O 1.248640 4.649707 21.428680 ( 0.0000, 0.0000, 0.0000) 25 O 5.148257 4.650459 21.427816 ( 0.0000, 0.0000, 0.0000) 26 O 0.007099 3.048628 25.855771 ( 0.0000, 0.0000, 0.0000) 27 O 4.405690 4.701761 24.733988 ( 0.0000, 0.0000, 0.0000) 28 O 1.994026 4.705149 24.728066 ( 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 3.196742 6.197660 20.165947 ( 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 0.001808 6.215892 23.380076 ( 0.0000, 0.0000, 0.0000) 38 O 3.197806 6.199261 22.566972 ( 0.0000, 0.0000, 0.0000) 39 O 1.237845 7.775264 21.417124 ( 0.0000, 0.0000, 0.0000) 40 O 5.158447 7.773219 21.415030 ( 0.0000, 0.0000, 0.0000) 41 O 0.009916 6.269123 25.929047 ( 0.0000, 0.0000, 0.0000) 42 O 4.431011 7.769960 24.699409 ( 0.0000, 0.0000, 0.0000) 43 O 1.972054 7.773840 24.699574 ( 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 -0.000405 0.003354 21.437911 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197914 1.598027 21.447697 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201165 -0.010090 24.510178 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002536 1.581799 24.727816 ( 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 0.000521 3.109737 21.453975 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198030 4.619634 21.456616 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198133 3.213436 24.971159 ( 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 0.000313 6.208671 21.460755 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197246 7.758739 21.393808 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004409 7.669034 24.785324 ( 0.0000, 0.0000, 0.0000) 69 O 3.182051 3.060882 26.649963 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200985 6.218845 24.521234 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.002893 4.623114 24.666209 ( 0.0000, 0.0000, 1.1000) 72 O 1.982710 1.546425 24.707202 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:05:54 -3.36 +inf -516.582209 2 1 +0.0000 iter: 2 22:06:58 -3.63 -2.82 -517.123167 2 1 +0.0001 iter: 3 22:07:59 -3.75 -2.18 -516.545657 3 1 +0.0001 iter: 4 22:09:00 -4.71 -3.32 -516.540755 3 1 +0.0001 iter: 5 22:10:03 -5.12 -3.62 -516.539508 2 1 +0.0000 iter: 6 22:11:06 -5.58 -3.77 -516.538209 2 1 +0.0000 iter: 7 22:12:11 -6.09 -3.82 -516.538742 2 1 +0.0000 iter: 8 22:13:16 -6.33 -3.88 -516.538043 2 1 +0.0000 iter: 9 22:14:21 -6.08 -3.87 -516.538040 2 1 +0.0000 iter: 10 22:15:26 -6.01 -3.99 -516.538151 2 1 -0.0000 iter: 11 22:16:31 -6.20 -4.09 -516.538897 2 1 +0.0000 Converged after 11 iterations. Dipole moment: (-61.260175, -44.320608, -0.201489) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000005) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000004) 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, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000001) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000013) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000002) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000000) 67 Ru ( 0.000000, 0.000000, -0.000001) 68 Ru ( 0.000000, 0.000000, 0.000005) 69 O ( 0.000000, 0.000000, -0.000001) 70 Ni ( 0.000000, 0.000000, 0.000002) 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: +378.919952 Potential: -537.177455 External: +0.000000 XC: -381.457344 Entropy (-ST): -0.487920 Local: +23.419910 -------------------------- Free energy: -516.782857 Extrapolated: -516.538897 Dipole-layer corrected work functions: 5.694970, 6.306270 eV Spin contamination: 0.000029 electrons Fermi level: -6.00062 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06328 0.25928 -6.06328 0.25928 0 338 -6.00082 0.16699 -6.00082 0.16699 0 339 -5.97624 0.12682 -5.97624 0.12681 0 340 -5.93245 0.06789 -5.93245 0.06789 1 337 -6.02572 0.20764 -6.02572 0.20764 1 338 -6.01322 0.18756 -6.01322 0.18755 1 339 -5.98923 0.14776 -5.98922 0.14776 1 340 -5.96824 0.11451 -5.96824 0.11451 Gap: 0.012 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00936 -0.31873 1 O -0.00008 -0.01262 0.53273 2 O -0.46000 0.01249 -0.68788 3 O 0.46013 0.01260 -0.68782 4 O 0.00427 -0.00457 0.01017 5 O 0.00007 0.01814 0.37653 6 O 0.04360 -0.01084 -0.04989 7 O -0.04382 -0.01071 -0.05068 8 O 0.00734 -0.00932 0.01364 9 O -0.01194 0.00192 0.03495 10 O 0.00018 -0.01837 0.01252 11 O -0.00447 -0.03074 0.01768 12 O -0.01752 -0.02199 0.04713 13 O 0.01595 -0.02667 -0.03288 14 O -0.00020 -0.01642 -0.33268 15 O 0.00014 -0.00569 0.54517 16 O -0.44727 -0.00393 -0.68871 17 O 0.44779 -0.00408 -0.68864 18 O 0.00336 -0.02243 -0.03386 19 O 0.00291 -0.10625 0.64321 20 O 0.00964 0.00055 -0.04749 21 O -0.01084 -0.00026 -0.04974 22 O 0.01816 0.04888 0.02110 23 O -0.02876 -0.01654 0.01985 24 O 0.00197 0.01143 -0.03171 25 O -0.00508 0.01636 -0.02709 26 O -0.03227 -0.04064 0.02300 27 O 0.02825 -0.01837 -0.00475 28 O -0.00917 -0.02355 -0.00997 29 O -0.00015 0.01521 -0.33276 30 O 0.00029 -0.00801 0.53302 31 O -0.45175 -0.00898 -0.67631 32 O 0.45166 -0.00895 -0.67625 33 O 0.00404 -0.00229 -0.00516 34 O 0.00341 0.03019 0.70913 35 O -0.01909 -0.00088 -0.01482 36 O 0.01884 -0.00104 -0.01622 37 O 0.00348 -0.01324 0.00631 38 O 0.00707 0.00155 -0.00992 39 O -0.01272 0.00493 0.00707 40 O 0.02064 0.00837 0.01082 41 O 0.01126 0.00623 0.01529 42 O -0.05022 0.00030 -0.00090 43 O 0.01678 0.00694 -0.00616 44 O -0.00007 0.00273 1.40034 45 O 0.00015 0.01097 1.41250 46 O -0.00025 -0.01513 1.37622 47 Ru 0.00001 0.00050 1.71383 48 Ru 0.00005 -0.02429 -2.36956 49 Ru -0.00058 0.07342 0.16891 50 Ru 0.00015 -0.00261 -0.31376 51 Ru 0.00704 0.01545 0.04895 52 Ru 0.00716 -0.06247 -0.00569 53 Ru -0.00138 -0.03838 0.01050 54 Ru -0.00828 0.01332 0.02697 55 Ru 0.00004 -0.01484 1.69227 56 Ru -0.00070 0.05706 -2.36183 57 Ru -0.00031 0.00990 0.01180 58 Ru 0.00134 0.04235 -0.31240 59 Ru -0.00199 -0.00576 -0.02044 60 Ru 0.00397 0.07497 -0.02243 61 Ru 0.00492 -0.06490 0.04499 62 Ru -0.00008 0.01664 1.68267 63 Ru 0.00029 -0.01994 -2.33790 64 Ru -0.00098 -0.06269 0.13184 65 Ru 0.00027 -0.01766 -0.30716 66 Ru 0.00488 0.01094 -0.02721 67 Ru 0.01891 -0.03287 0.01683 68 Ru -0.01802 -0.04227 0.02727 69 O 0.01401 -0.00064 0.01092 70 Ni -0.00204 0.04520 -0.01348 71 Ni 0.00064 -0.01267 -0.00124 72 O -0.02359 -0.05922 0.01851 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 O ORu O O Ru RuO 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 3.197264 0.000550 20.155672 ( 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 0.000255 0.015301 23.402065 ( 0.0000, 0.0000, 0.0000) 9 O 3.201848 0.006132 22.637373 ( 0.0000, 0.0000, 0.0000) 10 O 1.244855 1.554823 21.420479 ( 0.0000, 0.0000, 0.0000) 11 O 5.151359 1.555912 21.418948 ( 0.0000, 0.0000, 0.0000) 12 O 0.003746 -0.021650 25.799393 ( 0.0000, 0.0000, 0.0000) 13 O 4.414938 1.549003 24.706988 ( 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 3.197408 3.112797 20.157985 ( 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 0.000294 3.062939 23.361546 ( 0.0000, 0.0000, 0.0000) 23 O 3.199539 3.110417 22.750824 ( 0.0000, 0.0000, 0.0000) 24 O 1.248757 4.649984 21.428591 ( 0.0000, 0.0000, 0.0000) 25 O 5.148243 4.651034 21.427708 ( 0.0000, 0.0000, 0.0000) 26 O 0.005623 3.046706 25.856504 ( 0.0000, 0.0000, 0.0000) 27 O 4.405349 4.701147 24.734722 ( 0.0000, 0.0000, 0.0000) 28 O 1.995437 4.704462 24.728884 ( 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 3.196721 6.197514 20.165699 ( 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 0.002154 6.214697 23.379639 ( 0.0000, 0.0000, 0.0000) 38 O 3.197896 6.199755 22.566539 ( 0.0000, 0.0000, 0.0000) 39 O 1.238066 7.775581 21.416794 ( 0.0000, 0.0000, 0.0000) 40 O 5.158845 7.773527 21.414679 ( 0.0000, 0.0000, 0.0000) 41 O 0.010811 6.270003 25.929278 ( 0.0000, 0.0000, 0.0000) 42 O 4.431216 7.770276 24.698771 ( 0.0000, 0.0000, 0.0000) 43 O 1.971522 7.774394 24.698621 ( 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 -0.000170 0.003413 21.438351 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198035 1.596986 21.446660 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201003 -0.010963 24.509768 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002401 1.580860 24.728807 ( 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 0.000558 3.110093 21.454123 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198033 4.620795 21.456551 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198446 3.212204 24.972053 ( 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 0.000505 6.208833 21.460638 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197436 7.758128 21.393608 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004449 7.668515 24.785149 ( 0.0000, 0.0000, 0.0000) 69 O 3.182329 3.060936 26.650389 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.201088 6.219580 24.521402 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.003104 4.622711 24.665862 ( 0.0000, 0.0000, 1.1000) 72 O 1.982136 1.543413 24.710186 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:18:58 -2.93 +inf -522.004419 3 1 +0.0000 iter: 2 22:20:02 -1.43 -1.69 -610.408841 36 1 +0.0000 iter: 3 22:21:07 -1.78 -1.24 -518.473900 36 1 +0.0000 iter: 4 22:22:11 -2.42 -2.02 -517.050944 4 1 +0.0000 iter: 5 22:23:16 -2.41 -2.31 -516.929759 3 1 +0.0000 iter: 6 22:24:21 -3.54 -2.28 -516.560915 3 1 +0.0000 iter: 7 22:25:25 -4.15 -3.08 -516.548965 2 1 +0.0000 iter: 8 22:26:30 -4.32 -3.27 -516.539917 3 1 +0.0000 iter: 9 22:27:34 -5.04 -3.41 -516.541935 2 1 +0.0000 iter: 10 22:28:38 -5.30 -3.46 -516.538959 2 1 +0.0000 iter: 11 22:29:43 -5.46 -3.58 -516.538680 2 1 +0.0000 iter: 12 22:30:49 -5.66 -3.69 -516.538561 2 1 +0.0000 iter: 13 22:31:53 -5.91 -3.75 -516.538556 2 1 +0.0000 iter: 14 22:32:58 -6.05 -3.83 -516.537505 2 1 +0.0000 iter: 15 22:34:03 -6.07 -3.54 -516.538824 2 1 +0.0000 iter: 16 22:35:07 -6.49 -3.82 -516.538443 2 1 +0.0000 iter: 17 22:36:12 -6.37 -3.90 -516.538219 2 1 +0.0000 iter: 18 22:37:16 -6.23 -3.97 -516.537450 2 1 +0.0000 iter: 19 22:38:21 -6.94 -4.20 -516.537798 2 1 +0.0000 Converged after 19 iterations. Dipole moment: (-61.306001, -43.911824, -0.201290) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000003) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000004) 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, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000011) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000000) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, -0.000002) 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, 0.000002) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, 0.000007) 71 Ni ( 0.000000, 0.000000, 0.000006) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.850831 Potential: -538.053605 External: +0.000000 XC: -381.506802 Entropy (-ST): -0.488584 Local: +23.416071 -------------------------- Free energy: -516.782089 Extrapolated: -516.537798 Dipole-layer corrected work functions: 5.694090, 6.304788 eV Spin contamination: 0.000028 electrons Fermi level: -5.99944 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06178 0.25891 -6.06178 0.25891 0 338 -5.99965 0.16701 -5.99965 0.16701 0 339 -5.97534 0.12726 -5.97534 0.12726 0 340 -5.93159 0.06825 -5.93159 0.06824 1 337 -6.02527 0.20879 -6.02527 0.20878 1 338 -6.01151 0.18669 -6.01151 0.18668 1 339 -5.98793 0.14756 -5.98793 0.14756 1 340 -5.96713 0.11462 -5.96713 0.11462 Gap: 0.012 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00925 -0.32285 1 O -0.00003 -0.01230 0.52282 2 O -0.46558 0.01265 -0.68127 3 O 0.46580 0.01277 -0.68128 4 O 0.00718 0.02860 0.01322 5 O 0.00054 0.01890 0.36697 6 O 0.04156 -0.01084 -0.05366 7 O -0.04176 -0.01076 -0.05439 8 O 0.00163 -0.01543 -0.07553 9 O -0.01234 0.05002 0.01040 10 O -0.00154 -0.03195 0.01116 11 O -0.00476 -0.03769 0.01835 12 O -0.01714 0.02615 0.02096 13 O 0.02204 0.03141 -0.01514 14 O -0.00021 -0.01520 -0.33694 15 O 0.00015 -0.00578 0.53447 16 O -0.45309 -0.00398 -0.68182 17 O 0.45363 -0.00405 -0.68176 18 O 0.00354 -0.00972 -0.07362 19 O 0.00241 -0.10675 0.64425 20 O 0.00765 -0.00001 -0.05250 21 O -0.00887 -0.00093 -0.05442 22 O 0.01160 0.00822 0.04795 23 O -0.01928 -0.01684 0.11524 24 O -0.00271 0.00989 -0.03892 25 O -0.00847 0.00196 -0.03070 26 O -0.01654 0.02556 -0.01983 27 O 0.06511 0.00105 -0.02930 28 O -0.06990 -0.00822 -0.03706 29 O -0.00012 0.01421 -0.33718 30 O 0.00035 -0.00834 0.52574 31 O -0.45772 -0.00904 -0.66978 32 O 0.45757 -0.00906 -0.66974 33 O 0.00709 0.00977 -0.00922 34 O 0.00362 0.03279 0.70647 35 O -0.02007 -0.00131 -0.01720 36 O 0.01984 -0.00142 -0.01824 37 O -0.00087 0.03334 0.04804 38 O 0.00606 -0.00784 0.01747 39 O -0.02635 -0.01580 0.01541 40 O 0.01213 -0.00659 0.01943 41 O -0.00051 -0.03670 0.00249 42 O -0.07097 -0.01363 0.00462 43 O 0.04337 -0.02386 0.00599 44 O -0.00007 0.00244 1.41199 45 O 0.00025 0.01084 1.42451 46 O -0.00011 -0.01400 1.38811 47 Ru 0.00002 0.00054 1.71180 48 Ru -0.00013 -0.02298 -2.37054 49 Ru -0.00096 0.06909 0.16500 50 Ru 0.00024 -0.00218 -0.31441 51 Ru 0.00742 0.00996 0.04502 52 Ru 0.00506 -0.05658 -0.00691 53 Ru -0.00500 -0.03526 0.01730 54 Ru -0.00803 -0.00972 0.01156 55 Ru 0.00005 -0.01514 1.69104 56 Ru -0.00087 0.05658 -2.36124 57 Ru -0.00046 0.01023 0.01413 58 Ru 0.00150 0.04114 -0.31370 59 Ru -0.00194 -0.00303 -0.01929 60 Ru 0.00274 0.02918 -0.03775 61 Ru 0.00311 -0.05232 0.02769 62 Ru -0.00009 0.01685 1.68095 63 Ru 0.00030 -0.02096 -2.33932 64 Ru -0.00122 -0.06138 0.12554 65 Ru 0.00026 -0.01709 -0.30542 66 Ru 0.00605 0.01055 -0.02994 67 Ru 0.01811 -0.00348 0.00405 68 Ru -0.01271 -0.01837 0.00772 69 O 0.01564 -0.00406 0.01616 70 Ni -0.00158 0.02089 -0.01084 71 Ni 0.00296 -0.01905 0.00989 72 O -0.00022 0.02528 -0.05120 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 O ORu O O Ru RuO 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 3.197378 0.000974 20.155805 ( 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 0.000233 0.015035 23.400990 ( 0.0000, 0.0000, 0.0000) 9 O 3.201636 0.006973 22.637406 ( 0.0000, 0.0000, 0.0000) 10 O 1.244823 1.554360 21.420634 ( 0.0000, 0.0000, 0.0000) 11 O 5.151313 1.555377 21.419209 ( 0.0000, 0.0000, 0.0000) 12 O 0.003502 -0.021382 25.799384 ( 0.0000, 0.0000, 0.0000) 13 O 4.415252 1.549495 24.706787 ( 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 3.197466 3.112865 20.156974 ( 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 0.000397 3.062708 23.362091 ( 0.0000, 0.0000, 0.0000) 23 O 3.199230 3.110131 22.752471 ( 0.0000, 0.0000, 0.0000) 24 O 1.248790 4.650178 21.427954 ( 0.0000, 0.0000, 0.0000) 25 O 5.148081 4.651126 21.427191 ( 0.0000, 0.0000, 0.0000) 26 O 0.005537 3.047442 25.856149 ( 0.0000, 0.0000, 0.0000) 27 O 4.406049 4.701207 24.734138 ( 0.0000, 0.0000, 0.0000) 28 O 1.994630 4.704358 24.728059 ( 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 3.196836 6.197677 20.165413 ( 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 0.002047 6.215495 23.380194 ( 0.0000, 0.0000, 0.0000) 38 O 3.197969 6.199630 22.566563 ( 0.0000, 0.0000, 0.0000) 39 O 1.237838 7.775311 21.417044 ( 0.0000, 0.0000, 0.0000) 40 O 5.158930 7.773371 21.415002 ( 0.0000, 0.0000, 0.0000) 41 O 0.010579 6.269399 25.929377 ( 0.0000, 0.0000, 0.0000) 42 O 4.430487 7.770215 24.698929 ( 0.0000, 0.0000, 0.0000) 43 O 1.972002 7.774178 24.698809 ( 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 0.003537 21.438935 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198050 1.596702 21.446479 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200906 -0.011085 24.510009 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002295 1.580756 24.728983 ( 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 0.000516 3.110163 21.453927 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198053 4.621163 21.456492 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198515 3.211532 24.972672 ( 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 0.000601 6.208913 21.460415 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197631 7.757745 21.393536 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004211 7.668323 24.785479 ( 0.0000, 0.0000, 0.0000) 69 O 3.182575 3.061063 26.650328 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200914 6.220071 24.521056 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.003056 4.622585 24.665540 ( 0.0000, 0.0000, 1.1000) 72 O 1.982090 1.543881 24.708811 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:40:48 -3.28 +inf -518.990357 2 1 +0.0000 iter: 2 22:41:52 -1.79 -1.86 -560.464098 36 1 +0.0000 iter: 3 22:42:56 -2.13 -1.34 -517.421809 5 1 +0.0000 iter: 4 22:44:01 -2.74 -2.16 -516.697938 3 1 +0.0000 iter: 5 22:45:06 -2.88 -2.57 -516.605132 3 1 +0.0000 iter: 6 22:46:11 -4.10 -2.64 -516.559282 3 1 +0.0000 iter: 7 22:47:15 -4.30 -3.07 -516.540335 3 1 +0.0000 iter: 8 22:48:20 -4.95 -3.48 -516.540830 2 1 +0.0000 iter: 9 22:49:25 -5.15 -3.63 -516.538726 2 1 +0.0000 iter: 10 22:50:29 -5.52 -3.66 -516.539152 2 1 +0.0001 iter: 11 22:51:34 -5.83 -3.83 -516.538723 2 1 +0.0000 iter: 12 22:52:39 -6.12 -3.93 -516.539300 2 1 +0.0000 iter: 13 22:53:44 -6.51 -3.92 -516.538891 2 1 -0.0000 iter: 14 22:54:47 -6.69 -4.05 -516.539213 2 1 +0.0000 Converged after 14 iterations. Dipole moment: (-61.264565, -44.018007, -0.198635) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000008) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 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, 0.000001) 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, -0.000004) 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, 0.000001) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000013) 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, 0.000000) 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, 0.000002) 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, -0.000001) 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, 0.000009) 71 Ni ( 0.000000, 0.000000, 0.000011) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.763972 Potential: -537.986172 External: +0.000000 XC: -381.494194 Entropy (-ST): -0.487943 Local: +23.421153 -------------------------- Free energy: -516.783185 Extrapolated: -516.539213 Dipole-layer corrected work functions: 5.699619, 6.302261 eV Spin contamination: 0.000033 electrons Fermi level: -6.00094 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06350 0.25917 -6.06350 0.25917 0 338 -6.00129 0.16725 -6.00129 0.16725 0 339 -5.97651 0.12674 -5.97651 0.12674 0 340 -5.93275 0.06787 -5.93275 0.06787 1 337 -6.02653 0.20841 -6.02653 0.20841 1 338 -6.01352 0.18753 -6.01352 0.18753 1 339 -5.98948 0.14765 -5.98948 0.14765 1 340 -5.96854 0.11448 -5.96854 0.11448 Gap: 0.012 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00969 -0.34020 1 O 0.00002 -0.01205 0.52612 2 O -0.46609 0.01241 -0.69226 3 O 0.46627 0.01255 -0.69226 4 O 0.00786 0.04622 0.01892 5 O 0.00043 0.01812 0.36048 6 O 0.04245 -0.01138 -0.05484 7 O -0.04261 -0.01137 -0.05532 8 O -0.00086 -0.01906 -0.12063 9 O -0.01148 0.07770 0.00542 10 O -0.00044 -0.04078 0.00531 11 O -0.00723 -0.04196 0.01320 12 O -0.01451 0.05099 0.01644 13 O 0.03017 0.06207 -0.00701 14 O -0.00006 -0.01380 -0.35544 15 O 0.00015 -0.00620 0.53241 16 O -0.45350 -0.00412 -0.69265 17 O 0.45402 -0.00419 -0.69260 18 O 0.00325 0.00160 -0.08571 19 O 0.00225 -0.10976 0.65473 20 O 0.00821 0.00012 -0.05375 21 O -0.00931 -0.00072 -0.05531 22 O 0.00740 -0.00345 0.05766 23 O -0.01546 -0.01643 0.16441 24 O -0.00312 0.00873 -0.04320 25 O -0.01237 -0.00694 -0.03403 26 O -0.00848 0.05185 -0.03768 27 O 0.07959 0.01266 -0.03978 28 O -0.09824 0.00435 -0.04835 29 O -0.00009 0.01303 -0.35590 30 O 0.00038 -0.00792 0.52871 31 O -0.45802 -0.00870 -0.68082 32 O 0.45786 -0.00873 -0.68079 33 O 0.00840 0.01669 -0.00685 34 O 0.00315 0.03476 0.71639 35 O -0.01873 -0.00065 -0.01683 36 O 0.01863 -0.00072 -0.01750 37 O -0.00428 0.05466 0.06186 38 O 0.00502 -0.01156 0.03723 39 O -0.03152 -0.02701 0.01248 40 O 0.00384 -0.01437 0.01734 41 O -0.00713 -0.04970 -0.00323 42 O -0.07798 -0.01891 0.01177 43 O 0.05675 -0.03770 0.01424 44 O -0.00007 0.00243 1.41320 45 O 0.00021 0.01004 1.42677 46 O -0.00013 -0.01348 1.39215 47 Ru 0.00000 0.00052 1.67175 48 Ru -0.00011 -0.02293 -2.38309 49 Ru -0.00074 0.07120 0.16964 50 Ru 0.00008 -0.00439 -0.31246 51 Ru 0.00399 -0.00118 0.03149 52 Ru 0.00363 -0.04703 -0.00865 53 Ru -0.00623 -0.03974 0.00719 54 Ru -0.00549 -0.00186 0.01496 55 Ru 0.00004 -0.01453 1.65159 56 Ru -0.00077 0.05690 -2.37329 57 Ru -0.00041 0.01082 0.01958 58 Ru 0.00132 0.04031 -0.31306 59 Ru -0.00004 -0.00366 -0.02368 60 Ru 0.00120 0.00618 -0.04011 61 Ru 0.00273 -0.02857 -0.03509 62 Ru -0.00011 0.01637 1.64140 63 Ru 0.00031 -0.02150 -2.35152 64 Ru -0.00105 -0.06219 0.12801 65 Ru -0.00008 -0.01407 -0.30298 66 Ru 0.00379 0.01280 -0.03240 67 Ru 0.01484 0.01701 -0.00317 68 Ru -0.00703 -0.01964 0.00845 69 O 0.01517 -0.00271 0.04762 70 Ni -0.00170 0.01041 -0.00662 71 Ni 0.00258 -0.01756 0.01502 72 O 0.00638 0.06363 -0.07214 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 O ORu O O Ru RuO 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 3.197850 0.002018 20.156128 ( 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 0.000531 0.013071 23.397262 ( 0.0000, 0.0000, 0.0000) 9 O 3.200430 0.010284 22.637766 ( 0.0000, 0.0000, 0.0000) 10 O 1.244590 1.552085 21.421302 ( 0.0000, 0.0000, 0.0000) 11 O 5.151313 1.552412 21.420501 ( 0.0000, 0.0000, 0.0000) 12 O 0.002181 -0.021734 25.800844 ( 0.0000, 0.0000, 0.0000) 13 O 4.416637 1.550536 24.704703 ( 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 3.197780 3.113015 20.152392 ( 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 0.001450 3.062820 23.365001 ( 0.0000, 0.0000, 0.0000) 23 O 3.197342 3.108686 22.757438 ( 0.0000, 0.0000, 0.0000) 24 O 1.248970 4.651331 21.425074 ( 0.0000, 0.0000, 0.0000) 25 O 5.147322 4.651976 21.424838 ( 0.0000, 0.0000, 0.0000) 26 O 0.003585 3.049274 25.854996 ( 0.0000, 0.0000, 0.0000) 27 O 4.409054 4.701090 24.732284 ( 0.0000, 0.0000, 0.0000) 28 O 1.991980 4.703335 24.725311 ( 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 6.198329 20.163955 ( 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 0.001924 6.217855 23.382538 ( 0.0000, 0.0000, 0.0000) 38 O 3.198376 6.199749 22.566725 ( 0.0000, 0.0000, 0.0000) 39 O 1.236914 7.774253 21.417754 ( 0.0000, 0.0000, 0.0000) 40 O 5.159596 7.772926 21.416030 ( 0.0000, 0.0000, 0.0000) 41 O 0.010571 6.267272 25.929958 ( 0.0000, 0.0000, 0.0000) 42 O 4.427475 7.770225 24.698966 ( 0.0000, 0.0000, 0.0000) 43 O 1.973496 7.773447 24.698614 ( 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 0.000700 0.003896 21.441657 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198246 1.594455 21.444247 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200219 -0.012679 24.510640 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001731 1.578847 24.730716 ( 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 0.000390 3.110926 21.453280 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198120 4.623200 21.455739 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199158 3.207537 24.975644 ( 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 0.001219 6.209508 21.459279 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198635 7.756045 21.392654 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003461 7.667129 24.786297 ( 0.0000, 0.0000, 0.0000) 69 O 3.183920 3.061701 26.651030 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200362 6.222466 24.519973 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.003192 4.621460 24.664057 ( 0.0000, 0.0000, 1.1000) 72 O 1.981706 1.543669 24.705832 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:57:15 -2.71 +inf -520.872607 3 1 +0.0000 iter: 2 22:58:20 -1.51 -1.73 -593.827676 35 1 +0.0000 iter: 3 22:59:25 -1.78 -1.27 -518.104086 36 1 +0.0000 iter: 4 23:00:30 -2.44 -2.05 -516.917944 4 1 +0.0000 iter: 5 23:01:34 -2.50 -2.37 -516.789825 3 1 +0.0000 iter: 6 23:02:39 -3.66 -2.37 -516.563970 3 1 +0.0000 iter: 7 23:03:44 -4.16 -3.00 -516.547741 2 1 +0.0000 iter: 8 23:04:48 -4.39 -3.25 -516.541168 3 1 +0.0000 iter: 9 23:05:53 -4.88 -3.40 -516.549800 2 1 +0.0000 iter: 10 23:06:58 -5.03 -3.17 -516.539044 3 1 +0.0001 iter: 11 23:08:03 -5.43 -3.37 -516.539424 2 1 +0.0001 iter: 12 23:09:08 -5.50 -3.61 -516.539266 2 1 +0.0001 iter: 13 23:10:13 -5.75 -3.67 -516.539420 2 1 +0.0000 iter: 14 23:11:18 -6.06 -3.69 -516.538246 2 1 -0.0000 iter: 15 23:12:23 -5.99 -3.47 -516.539120 2 1 -0.0000 iter: 16 23:13:28 -5.96 -3.77 -516.538874 2 1 -0.0000 iter: 17 23:14:33 -5.91 -3.84 -516.538831 2 1 -0.0000 iter: 18 23:15:38 -5.86 -3.92 -516.537758 2 1 -0.0000 iter: 19 23:16:43 -6.18 -3.69 -516.538508 2 1 -0.0000 iter: 20 23:17:48 -6.27 -4.06 -516.538286 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-61.154234, -44.133709, -0.197752) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000000) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 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, -0.000003) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000010) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000001) 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, -0.000001) 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, 0.000012) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.856217 Potential: -537.197213 External: +0.000000 XC: -381.374789 Entropy (-ST): -0.489089 Local: +23.422044 -------------------------- Free energy: -516.782830 Extrapolated: -516.538286 Dipole-layer corrected work functions: 5.694444, 6.294407 eV Spin contamination: 0.000028 electrons Fermi level: -5.99443 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05670 0.25884 -6.05670 0.25884 0 338 -5.99570 0.16879 -5.99570 0.16879 0 339 -5.97050 0.12753 -5.97050 0.12753 0 340 -5.92612 0.06775 -5.92612 0.06775 1 337 -6.02095 0.20987 -6.02095 0.20987 1 338 -6.00540 0.18489 -6.00540 0.18489 1 339 -5.98283 0.14742 -5.98283 0.14742 1 340 -5.96220 0.11475 -5.96220 0.11475 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 -0.00927 -0.31732 1 O -0.00007 -0.01006 0.52326 2 O -0.46487 0.01276 -0.68420 3 O 0.46495 0.01296 -0.68436 4 O 0.00082 -0.00823 -0.00220 5 O 0.00281 0.01607 0.37968 6 O 0.04457 -0.01364 -0.06107 7 O -0.04438 -0.01455 -0.06033 8 O -0.00400 -0.01854 0.02447 9 O -0.00222 -0.02487 -0.00702 10 O 0.00655 0.00739 -0.00554 11 O -0.00175 0.01185 0.00494 12 O -0.00897 0.02925 -0.02361 13 O -0.00398 0.00157 0.03528 14 O 0.00008 -0.01091 -0.33213 15 O 0.00008 -0.00675 0.52753 16 O -0.45263 -0.00430 -0.68525 17 O 0.45298 -0.00438 -0.68546 18 O -0.00027 -0.00856 0.05749 19 O 0.00035 -0.11631 0.64833 20 O 0.01069 0.00249 -0.06131 21 O -0.01107 0.00229 -0.06139 22 O 0.00495 -0.00813 -0.04844 23 O 0.01002 0.02037 -0.04456 24 O -0.00493 -0.00644 -0.00340 25 O 0.00721 -0.01643 0.00433 26 O 0.00055 -0.01072 0.01411 27 O -0.05360 -0.02096 -0.00384 28 O 0.02385 -0.03319 0.00350 29 O 0.00012 0.01107 -0.33216 30 O 0.00035 -0.00717 0.53075 31 O -0.45680 -0.00916 -0.67221 32 O 0.45659 -0.00923 -0.67230 33 O 0.00504 0.01684 0.02386 34 O 0.00401 0.03797 0.69758 35 O -0.02026 0.00153 -0.01510 36 O 0.02037 0.00161 -0.01379 37 O -0.00831 0.00403 -0.02965 38 O 0.00206 -0.00923 -0.01234 39 O 0.02460 -0.00647 -0.00261 40 O -0.01150 0.00175 0.00495 41 O -0.00385 -0.02441 0.00140 42 O 0.02477 -0.00976 0.03122 43 O -0.03412 -0.01799 0.03829 44 O 0.00004 0.00078 1.39775 45 O 0.00046 0.00922 1.41293 46 O 0.00003 -0.01255 1.37245 47 Ru -0.00004 0.00103 1.71744 48 Ru -0.00026 -0.02161 -2.37864 49 Ru -0.00148 0.07010 0.16124 50 Ru -0.00020 -0.01064 -0.31092 51 Ru -0.01148 -0.04629 -0.05119 52 Ru -0.00381 0.11747 0.05679 53 Ru 0.00700 0.04238 -0.00624 54 Ru 0.02026 0.02151 -0.03238 55 Ru 0.00004 -0.01427 1.69919 56 Ru -0.00064 0.05672 -2.37033 57 Ru -0.00023 0.01415 -0.02985 58 Ru 0.00048 0.03948 -0.32162 59 Ru -0.00290 -0.04414 0.03635 60 Ru -0.00487 -0.16557 0.00382 61 Ru -0.00926 0.16803 -0.18575 62 Ru -0.00013 0.01604 1.68874 63 Ru 0.00038 -0.02297 -2.34921 64 Ru -0.00174 -0.06187 0.09498 65 Ru -0.00087 -0.00604 -0.30204 66 Ru -0.01641 -0.01060 0.02494 67 Ru -0.01144 0.11568 0.02521 68 Ru -0.00526 0.01112 0.02419 69 O 0.00467 -0.01913 0.15184 70 Ni 0.00242 -0.11352 -0.00010 71 Ni 0.00129 -0.00334 0.02547 72 O -0.00158 0.01494 0.02296 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 O ORu O O Ru RuO 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 3.197730 0.001557 20.156083 ( 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 0.000522 0.013381 23.398325 ( 0.0000, 0.0000, 0.0000) 9 O 3.200664 0.009228 22.637987 ( 0.0000, 0.0000, 0.0000) 10 O 1.244669 1.552661 21.421109 ( 0.0000, 0.0000, 0.0000) 11 O 5.151352 1.553149 21.420281 ( 0.0000, 0.0000, 0.0000) 12 O 0.002341 -0.021486 25.800413 ( 0.0000, 0.0000, 0.0000) 13 O 4.416300 1.550237 24.705456 ( 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 3.197703 3.112626 20.154147 ( 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 0.001354 3.063227 23.363987 ( 0.0000, 0.0000, 0.0000) 23 O 3.197846 3.109317 22.755495 ( 0.0000, 0.0000, 0.0000) 24 O 1.248802 4.650940 21.425912 ( 0.0000, 0.0000, 0.0000) 25 O 5.147621 4.651581 21.425619 ( 0.0000, 0.0000, 0.0000) 26 O 0.003897 3.048263 25.855315 ( 0.0000, 0.0000, 0.0000) 27 O 4.407964 4.700972 24.732953 ( 0.0000, 0.0000, 0.0000) 28 O 1.992862 4.703324 24.726306 ( 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 3.197263 6.198503 20.164636 ( 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 0.001984 6.216905 23.381801 ( 0.0000, 0.0000, 0.0000) 38 O 3.198298 6.199684 22.566410 ( 0.0000, 0.0000, 0.0000) 39 O 1.237341 7.774456 21.417518 ( 0.0000, 0.0000, 0.0000) 40 O 5.159399 7.773077 21.415800 ( 0.0000, 0.0000, 0.0000) 41 O 0.010770 6.267844 25.929500 ( 0.0000, 0.0000, 0.0000) 42 O 4.428285 7.770012 24.699105 ( 0.0000, 0.0000, 0.0000) 43 O 1.972826 7.773371 24.698689 ( 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 0.000447 0.003589 21.440567 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198184 1.595543 21.445606 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200477 -0.012119 24.510837 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002082 1.579325 24.730131 ( 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 0.000411 3.110229 21.453802 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198067 4.621315 21.455592 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198939 3.209739 24.973614 ( 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 0.000942 6.209223 21.459594 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198300 7.757709 21.393234 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003653 7.667597 24.785930 ( 0.0000, 0.0000, 0.0000) 69 O 3.183667 3.061249 26.651752 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200619 6.220728 24.520098 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.003244 4.621518 24.665195 ( 0.0000, 0.0000, 1.1000) 72 O 1.981833 1.543628 24.707252 ( 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 23:20:14 -3.58 +inf -516.543738 2 1 -0.0000 iter: 2 23:21:20 -4.48 -3.40 -516.541755 3 1 -0.0000 iter: 3 23:22:24 -4.94 -3.50 -516.540175 2 1 +0.0000 iter: 4 23:23:29 -5.16 -3.68 -516.543474 3 1 +0.0000 iter: 5 23:24:34 -5.79 -3.47 -516.539633 2 1 +0.0000 iter: 6 23:25:39 -6.14 -3.73 -516.539851 2 1 +0.0000 iter: 7 23:26:44 -6.19 -3.90 -516.539955 2 1 +0.0000 iter: 8 23:27:49 -6.23 -4.00 -516.539451 2 1 +0.0000 Converged after 8 iterations. Dipole moment: (-61.191398, -44.066716, -0.197217) |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, 0.000001) 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, -0.000004) 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, 0.000001) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000012) 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, -0.000000) 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, 0.000014) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.319094 Potential: -536.656424 External: +0.000000 XC: -381.378672 Entropy (-ST): -0.489619 Local: +23.421361 -------------------------- Free energy: -516.784260 Extrapolated: -516.539451 Dipole-layer corrected work functions: 5.699194, 6.297533 eV Spin contamination: 0.000027 electrons Fermi level: -5.99836 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05950 0.25752 -6.05950 0.25752 0 338 -5.99956 0.16865 -5.99956 0.16865 0 339 -5.97544 0.12912 -5.97544 0.12912 0 340 -5.93002 0.06771 -5.93002 0.06771 1 337 -6.02585 0.21135 -6.02585 0.21135 1 338 -6.00916 0.18460 -6.00916 0.18460 1 339 -5.98657 0.14709 -5.98657 0.14709 1 340 -5.96598 0.11450 -5.96598 0.11450 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 -0.01018 -0.32394 1 O -0.00030 -0.01059 0.52769 2 O -0.46066 0.01245 -0.69497 3 O 0.46080 0.01264 -0.69514 4 O 0.00028 -0.06234 0.00053 5 O 0.00149 0.01700 0.40821 6 O 0.04409 -0.01302 -0.05625 7 O -0.04391 -0.01342 -0.05629 8 O -0.00289 -0.01160 0.07515 9 O 0.00285 -0.08642 -0.00654 10 O 0.00950 0.04312 -0.00464 11 O 0.00589 0.04249 -0.00227 12 O -0.00468 0.01932 -0.01666 13 O -0.01256 -0.04442 0.02301 14 O -0.00032 -0.01570 -0.33722 15 O -0.00004 -0.00668 0.54177 16 O -0.44823 -0.00395 -0.69626 17 O 0.44863 -0.00403 -0.69646 18 O -0.00231 0.00201 0.13035 19 O 0.00131 -0.11161 0.63291 20 O 0.01183 0.00206 -0.05272 21 O -0.01239 0.00155 -0.05349 22 O 0.00323 -0.03451 -0.08044 23 O 0.01674 0.01407 -0.07428 24 O -0.00334 -0.00779 0.00156 25 O 0.01788 -0.00308 0.00350 26 O 0.00229 -0.02332 0.01801 27 O -0.12496 -0.02953 0.01788 28 O 0.08827 -0.04970 0.02537 29 O -0.00022 0.01566 -0.33807 30 O 0.00013 -0.00736 0.53055 31 O -0.45230 -0.00905 -0.68319 32 O 0.45212 -0.00914 -0.68329 33 O 0.00311 0.00185 0.00414 34 O 0.00394 0.03077 0.69567 35 O -0.01809 0.00041 -0.01733 36 O 0.01825 0.00030 -0.01770 37 O -0.00326 -0.01551 -0.07191 38 O -0.00025 0.00257 0.00072 39 O 0.04288 0.01911 -0.00104 40 O -0.00540 0.02245 0.00297 41 O -0.00156 -0.02974 -0.00779 42 O 0.06272 0.00252 0.03180 43 O -0.07584 -0.00086 0.03865 44 O 0.00007 0.00291 1.38337 45 O 0.00051 0.00856 1.39698 46 O -0.00006 -0.01367 1.35968 47 Ru 0.00004 0.00103 1.70977 48 Ru -0.00011 -0.02285 -2.39363 49 Ru -0.00024 0.06951 0.16325 50 Ru -0.00007 -0.00678 -0.31748 51 Ru -0.00014 -0.02046 -0.01299 52 Ru -0.00198 0.03378 0.00450 53 Ru -0.00342 0.01916 0.00012 54 Ru 0.00392 0.00172 -0.01053 55 Ru 0.00009 -0.01451 1.68913 56 Ru -0.00071 0.05840 -2.38438 57 Ru -0.00001 0.01366 -0.01727 58 Ru 0.00097 0.03767 -0.31822 59 Ru -0.00186 -0.01519 0.00229 60 Ru -0.00422 -0.02880 -0.01604 61 Ru 0.00437 0.04332 -0.06170 62 Ru -0.00006 0.01614 1.67942 63 Ru 0.00043 -0.02326 -2.36188 64 Ru -0.00063 -0.06264 0.10650 65 Ru -0.00050 -0.01182 -0.30817 66 Ru -0.00246 0.00123 -0.00142 67 Ru 0.00018 0.01655 0.01438 68 Ru -0.00595 -0.01033 0.01341 69 O 0.00605 -0.03733 0.10999 70 Ni -0.00009 -0.06312 -0.00402 71 Ni 0.00115 -0.00821 0.01386 72 O -0.01741 -0.00390 0.01164 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 O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196417 -0.003669 20.155555 ( 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 0.000091 0.016425 23.411377 ( 0.0000, 0.0000, 0.0000) 9 O 3.203617 -0.003882 22.637927 ( 0.0000, 0.0000, 0.0000) 10 O 1.245802 1.560653 21.419287 ( 0.0000, 0.0000, 0.0000) 11 O 5.151669 1.563019 21.417318 ( 0.0000, 0.0000, 0.0000) 12 O 0.005113 -0.017519 25.796124 ( 0.0000, 0.0000, 0.0000) 13 O 4.412309 1.547010 24.712211 ( 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 3.196748 3.111377 20.174418 ( 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 -0.000976 3.060415 23.351686 ( 0.0000, 0.0000, 0.0000) 23 O 3.203837 3.115327 22.736599 ( 0.0000, 0.0000, 0.0000) 24 O 1.247215 4.647368 21.434390 ( 0.0000, 0.0000, 0.0000) 25 O 5.151211 4.648539 21.432872 ( 0.0000, 0.0000, 0.0000) 26 O 0.008148 3.042154 25.858513 ( 0.0000, 0.0000, 0.0000) 27 O 4.393690 4.698787 24.739465 ( 0.0000, 0.0000, 0.0000) 28 O 2.003388 4.701944 24.736033 ( 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 3.196217 6.197494 20.169893 ( 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 0.002137 6.208534 23.372800 ( 0.0000, 0.0000, 0.0000) 38 O 3.197259 6.199133 22.565454 ( 0.0000, 0.0000, 0.0000) 39 O 1.242328 7.777670 21.415604 ( 0.0000, 0.0000, 0.0000) 40 O 5.156657 7.775238 21.413379 ( 0.0000, 0.0000, 0.0000) 41 O 0.011421 6.272451 25.926299 ( 0.0000, 0.0000, 0.0000) 42 O 4.438929 7.769379 24.701546 ( 0.0000, 0.0000, 0.0000) 43 O 1.965126 7.773736 24.701064 ( 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 -0.001650 0.001115 21.432078 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197290 1.603846 21.454807 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202002 -0.005892 24.513012 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004243 1.585006 24.721829 ( 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 0.000541 3.105499 21.456567 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197410 4.609200 21.454054 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197208 3.226778 24.959729 ( 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 -0.001335 6.207372 21.462729 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195096 7.768355 21.398043 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.005233 7.672586 24.783694 ( 0.0000, 0.0000, 0.0000) 69 O 3.180677 3.057899 26.657974 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.202571 6.206308 24.522654 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.003150 4.622850 24.674296 ( 0.0000, 0.0000, 1.1000) 72 O 1.982547 1.545808 24.718385 ( 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 23:30:16 -1.75 +inf -520.842955 4 1 +0.0000 iter: 2 23:31:21 -1.64 -1.81 -563.555647 4 1 +0.0000 iter: 3 23:32:25 -1.97 -1.33 -516.607583 4 1 +0.0000 iter: 4 23:33:29 -2.74 -2.58 -516.547516 3 1 +0.0000 iter: 5 23:34:34 -3.32 -2.72 -516.506421 2 1 +0.0000 iter: 6 23:35:39 -3.42 -2.87 -516.545181 3 1 +0.0000 iter: 7 23:36:44 -4.22 -2.68 -516.490848 2 1 +0.0000 iter: 8 23:37:48 -4.34 -2.95 -516.486156 2 1 +0.0000 iter: 9 23:38:54 -4.31 -3.06 -516.483135 2 1 +0.0000 iter: 10 23:39:59 -4.58 -3.12 -516.486223 2 1 +0.0000 iter: 11 23:41:03 -5.07 -3.09 -516.481933 2 1 +0.0000 iter: 12 23:42:08 -4.97 -3.09 -516.481934 2 1 +0.0000 iter: 13 23:43:13 -4.69 -3.24 -516.480776 3 1 +0.0000 iter: 14 23:44:18 -4.55 -3.31 -516.482195 2 1 +0.0000 iter: 15 23:45:23 -4.96 -3.28 -516.479587 2 1 +0.0000 iter: 16 23:46:28 -4.81 -3.19 -516.479094 2 1 +0.0000 iter: 17 23:47:34 -4.67 -3.50 -516.478691 2 1 +0.0000 iter: 18 23:48:39 -4.91 -3.56 -516.479180 2 1 +0.0000 iter: 19 23:49:44 -5.44 -3.51 -516.477914 2 1 +0.0000 iter: 20 23:50:49 -5.52 -3.32 -516.478305 2 1 +0.0000 iter: 21 23:51:55 -5.60 -3.63 -516.478108 2 1 +0.0000 iter: 22 23:52:59 -5.85 -3.67 -516.478170 2 1 +0.0000 iter: 23 23:54:04 -6.06 -3.68 -516.477139 2 1 +0.0000 iter: 24 23:55:09 -6.25 -3.48 -516.477906 2 1 +0.0000 iter: 25 23:56:14 -6.27 -3.74 -516.477642 2 1 +0.0000 iter: 26 23:57:19 -6.01 -3.80 -516.477502 2 1 +0.0000 iter: 27 23:58:24 -5.67 -3.84 -516.476785 2 1 +0.0000 iter: 28 23:59:28 -5.78 -3.57 -516.478112 2 1 +0.0000 iter: 29 00:00:34 -5.70 -3.80 -516.477159 2 1 +0.0000 iter: 30 00:01:39 -5.59 -3.98 -516.477118 2 1 +0.0000 iter: 31 00:02:44 -5.78 -4.01 -516.476899 2 1 +0.0000 iter: 32 00:03:49 -6.22 -3.89 -516.478975 2 1 +0.0000 iter: 33 00:04:54 -6.08 -3.71 -516.477263 2 1 +0.0000 iter: 34 00:05:58 -6.51 -4.15 -516.477270 2 1 +0.0000 Converged after 34 iterations. Dipole moment: (-61.439503, -43.273988, -0.215738) |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, 0.000000) 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, 0.000001) 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, -0.000004) 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, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, 0.000003) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000011) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, 0.000000) 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, -0.000001) 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, 0.000016) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.504987 Potential: -538.504390 External: +0.000000 XC: -381.668944 Entropy (-ST): -0.489767 Local: +23.435960 -------------------------- Free energy: -516.722153 Extrapolated: -516.477270 Dipole-layer corrected work functions: 5.697649, 6.352181 eV Spin contamination: 0.000027 electrons Fermi level: -6.02492 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.08507 0.25636 -6.08507 0.25636 0 338 -6.02316 0.16374 -6.02316 0.16374 0 339 -6.00271 0.13026 -6.00271 0.13025 0 340 -5.95794 0.06920 -5.95794 0.06920 1 337 -6.05176 0.21037 -6.05176 0.21036 1 338 -6.03765 0.18778 -6.03765 0.18778 1 339 -6.01324 0.14729 -6.01323 0.14729 1 340 -5.99204 0.11376 -5.99203 0.11376 No gap Forces in eV/Ang: 0 O -0.00022 -0.00862 -0.32839 1 O -0.00018 -0.01658 0.54067 2 O -0.45731 0.01246 -0.69220 3 O 0.45775 0.01257 -0.69173 4 O 0.01300 0.17897 0.03961 5 O -0.00130 0.01267 0.35000 6 O 0.04069 -0.00400 -0.05102 7 O -0.04217 -0.00319 -0.05248 8 O 0.00321 -0.05104 -0.32611 9 O -0.03214 0.33206 0.11635 10 O -0.02054 -0.13870 0.02745 11 O -0.04180 -0.16712 0.03713 12 O -0.02044 0.03141 0.05682 13 O 0.11239 0.11057 -0.07292 14 O -0.00069 -0.02102 -0.33720 15 O 0.00011 -0.00214 0.56781 16 O -0.44639 -0.00346 -0.69180 17 O 0.44722 -0.00350 -0.69109 18 O -0.00063 -0.02150 -0.47079 19 O 0.00446 -0.10754 0.64458 20 O -0.00176 -0.00393 -0.05121 21 O -0.00102 -0.00524 -0.05431 22 O 0.01397 0.01092 0.27598 23 O -0.03725 -0.07623 0.43131 24 O 0.02443 0.00424 -0.08823 25 O -0.08432 -0.01197 -0.07537 26 O -0.02097 0.09926 -0.02360 27 O 0.38415 0.17556 -0.10296 28 O -0.32308 0.16383 -0.12582 29 O -0.00034 0.01558 -0.33682 30 O -0.00016 -0.01208 0.52831 31 O -0.45187 -0.00871 -0.68302 32 O 0.45183 -0.00861 -0.68267 33 O 0.00168 0.03415 -0.12128 34 O 0.00057 0.03723 0.72120 35 O -0.02157 -0.00568 -0.01809 36 O 0.01998 -0.00570 -0.01899 37 O 0.00002 0.11780 0.21809 38 O 0.01252 -0.04713 0.03088 39 O -0.19348 -0.05204 0.04444 40 O 0.06238 -0.04058 0.04123 41 O -0.01019 -0.03256 0.07894 42 O -0.26656 0.02602 -0.01926 43 O 0.25498 0.01800 -0.03679 44 O -0.00062 0.00599 1.38988 45 O -0.00048 0.01370 1.39735 46 O -0.00028 -0.01487 1.36733 47 Ru 0.00002 -0.00086 1.71267 48 Ru 0.00045 -0.02479 -2.38163 49 Ru -0.00218 0.04252 0.16828 50 Ru 0.00245 0.01895 -0.32715 51 Ru 0.04724 0.10976 0.11271 52 Ru 0.03139 -0.35609 -0.19674 53 Ru -0.03021 -0.24037 0.07019 54 Ru -0.05244 -0.15641 0.15656 55 Ru -0.00003 -0.01659 1.68979 56 Ru -0.00079 0.05460 -2.36465 57 Ru -0.00143 -0.00134 0.03784 58 Ru 0.00463 0.04709 -0.32742 59 Ru 0.00773 0.13990 -0.14466 60 Ru 0.01933 0.59270 0.01350 61 Ru -0.01478 -0.67408 1.04555 62 Ru -0.00022 0.01825 1.67968 63 Ru 0.00043 -0.01727 -2.34918 64 Ru -0.00064 -0.04568 0.18981 65 Ru 0.00405 -0.03895 -0.31079 66 Ru 0.05325 0.03287 -0.10392 67 Ru 0.06432 -0.45213 -0.08772 68 Ru -0.01341 -0.02005 0.00953 69 O 0.04948 0.11511 -0.78809 70 Ni -0.03566 0.37244 -0.03546 71 Ni -0.00685 -0.01188 -0.09576 72 O 0.01050 0.05277 -0.15634 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 O ORu O O Ru RuO 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 3.197519 0.001296 20.156292 ( 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 0.000514 0.013084 23.400937 ( 0.0000, 0.0000, 0.0000) 9 O 3.200968 0.006880 22.638542 ( 0.0000, 0.0000, 0.0000) 10 O 1.244890 1.553934 21.421053 ( 0.0000, 0.0000, 0.0000) 11 O 5.151167 1.554532 21.420109 ( 0.0000, 0.0000, 0.0000) 12 O 0.002658 -0.020111 25.800374 ( 0.0000, 0.0000, 0.0000) 13 O 4.415697 1.550171 24.706289 ( 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 3.197553 3.112528 20.156730 ( 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 0.001130 3.061720 23.362067 ( 0.0000, 0.0000, 0.0000) 23 O 3.198751 3.110403 22.752463 ( 0.0000, 0.0000, 0.0000) 24 O 1.248489 4.650518 21.426923 ( 0.0000, 0.0000, 0.0000) 25 O 5.148181 4.651230 21.426446 ( 0.0000, 0.0000, 0.0000) 26 O 0.004195 3.047433 25.856526 ( 0.0000, 0.0000, 0.0000) 27 O 4.406110 4.700293 24.733885 ( 0.0000, 0.0000, 0.0000) 28 O 1.993760 4.702313 24.727746 ( 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 3.197138 6.197620 20.165224 ( 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 0.001934 6.215746 23.380905 ( 0.0000, 0.0000, 0.0000) 38 O 3.198165 6.199615 22.566503 ( 0.0000, 0.0000, 0.0000) 39 O 1.237675 7.775045 21.417384 ( 0.0000, 0.0000, 0.0000) 40 O 5.159088 7.773625 21.415576 ( 0.0000, 0.0000, 0.0000) 41 O 0.010843 6.268271 25.929751 ( 0.0000, 0.0000, 0.0000) 42 O 4.429561 7.770186 24.699534 ( 0.0000, 0.0000, 0.0000) 43 O 1.971816 7.773442 24.699110 ( 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 0.000318 0.003379 21.439998 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197931 1.597195 21.446934 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200518 -0.010729 24.511749 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002290 1.579944 24.728192 ( 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 0.000372 3.109415 21.454423 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197866 4.619499 21.455207 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198728 3.212029 24.973370 ( 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 0.000617 6.208862 21.460306 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197812 7.758578 21.394026 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003569 7.669090 24.786306 ( 0.0000, 0.0000, 0.0000) 69 O 3.183459 3.061101 26.652707 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200816 6.218271 24.520572 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.003191 4.621425 24.666928 ( 0.0000, 0.0000, 1.1000) 72 O 1.981901 1.544547 24.709289 ( 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 00:08:25 -1.89 +inf -516.791595 3 1 +0.0000 iter: 2 00:09:29 -2.55 -2.43 -518.737980 3 1 +0.0000 iter: 3 00:10:34 -3.08 -1.88 -516.634855 3 1 +0.0000 iter: 4 00:11:39 -3.56 -2.63 -516.571699 3 1 +0.0000 iter: 5 00:12:44 -3.76 -2.88 -516.558029 3 1 +0.0000 iter: 6 00:13:49 -4.04 -2.99 -516.552070 2 1 +0.0000 iter: 7 00:14:54 -4.56 -2.94 -516.571257 3 1 +0.0000 iter: 8 00:15:59 -4.65 -2.84 -516.546580 3 1 +0.0000 iter: 9 00:17:04 -4.63 -3.16 -516.544254 2 1 +0.0000 iter: 10 00:18:09 -4.73 -3.22 -516.541343 2 1 +0.0000 iter: 11 00:19:13 -5.26 -3.20 -516.546197 2 1 +0.0000 iter: 12 00:20:19 -5.00 -3.15 -516.540179 2 1 +0.0000 iter: 13 00:21:19 -4.66 -3.30 -516.539324 2 1 +0.0000 iter: 14 00:22:18 -4.61 -3.39 -516.538788 2 1 +0.0000 iter: 15 00:23:21 -4.95 -3.41 -516.557134 2 1 +0.0000 iter: 16 00:24:23 -4.87 -3.02 -516.538985 2 1 +0.0000 iter: 17 00:25:28 -4.92 -3.58 -516.539098 2 1 +0.0000 iter: 18 00:26:32 -5.16 -3.64 -516.538984 2 1 +0.0000 iter: 19 00:27:37 -5.61 -3.62 -516.542818 2 1 +0.0000 iter: 20 00:28:43 -5.91 -3.42 -516.539211 2 1 +0.0000 iter: 21 00:29:47 -6.11 -3.71 -516.539267 2 1 -0.0000 iter: 22 00:30:52 -6.15 -3.77 -516.539239 2 1 -0.0000 iter: 23 00:31:58 -6.06 -3.81 -516.541479 2 1 -0.0000 iter: 24 00:33:03 -6.19 -3.54 -516.538968 2 1 -0.0000 iter: 25 00:34:07 -6.12 -3.78 -516.539255 2 1 -0.0000 iter: 26 00:35:12 -5.92 -3.94 -516.539255 2 1 -0.0000 iter: 27 00:36:17 -5.78 -3.97 -516.540106 2 1 -0.0000 iter: 28 00:37:21 -6.04 -3.78 -516.538610 2 1 -0.0000 iter: 29 00:38:25 -5.94 -3.89 -516.539135 2 1 -0.0000 iter: 30 00:39:29 -5.87 -4.16 -516.539168 2 1 -0.0000 iter: 31 00:40:35 -6.14 -4.13 -516.539317 2 1 -0.0000 Converged after 31 iterations. Dipole moment: (-61.196960, -44.007984, -0.200954) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 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, -0.000003) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000004) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, 0.000000) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000000) 63 Ru ( 0.000000, 0.000000, -0.000004) 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, 0.000000) 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, 0.000017) 72 O ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.378992 Potential: -536.717644 External: +0.000000 XC: -381.381656 Entropy (-ST): -0.488459 Local: +23.425222 -------------------------- Free energy: -516.783546 Extrapolated: -516.539317 Dipole-layer corrected work functions: 5.694959, 6.304636 eV Spin contamination: 0.000037 electrons Fermi level: -5.99980 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06226 0.25905 -6.06226 0.25906 0 338 -6.00040 0.16768 -6.00040 0.16768 0 339 -5.97543 0.12684 -5.97543 0.12684 0 340 -5.93170 0.06797 -5.93170 0.06797 1 337 -6.02567 0.20885 -6.02567 0.20885 1 338 -6.01194 0.18680 -6.01194 0.18680 1 339 -5.98843 0.14780 -5.98843 0.14780 1 340 -5.96746 0.11457 -5.96746 0.11457 Gap: 0.012 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00025 -0.01072 -0.31896 1 O -0.00022 -0.01270 0.52949 2 O -0.45941 0.01249 -0.68963 3 O 0.45957 0.01264 -0.68975 4 O 0.00609 0.00676 0.00874 5 O -0.00013 0.02122 0.38429 6 O 0.04092 -0.01155 -0.04427 7 O -0.04069 -0.01135 -0.04563 8 O 0.00030 -0.00159 -0.03634 9 O -0.00437 0.02076 0.01277 10 O 0.00622 -0.01412 0.01197 11 O 0.00042 -0.01717 0.00909 12 O -0.00762 0.01739 0.01884 13 O -0.00584 0.02232 -0.00764 14 O -0.00033 -0.01637 -0.33498 15 O -0.00003 -0.00609 0.53867 16 O -0.44653 -0.00377 -0.69068 17 O 0.44698 -0.00381 -0.69078 18 O 0.00049 -0.00265 -0.03224 19 O 0.00140 -0.10678 0.64356 20 O 0.01049 -0.00013 -0.04092 21 O -0.01115 -0.00087 -0.04275 22 O 0.00317 -0.02532 0.01862 23 O -0.00251 -0.03062 0.10058 24 O -0.00621 0.00523 -0.02664 25 O 0.00575 0.00809 -0.02597 26 O -0.00810 0.00780 -0.03191 27 O 0.03380 -0.00049 -0.01187 28 O -0.04708 -0.00737 -0.01558 29 O -0.00033 0.01638 -0.33584 30 O 0.00013 -0.00720 0.52769 31 O -0.45086 -0.00912 -0.67695 32 O 0.45074 -0.00922 -0.67704 33 O 0.00580 -0.00291 0.01065 34 O 0.00268 0.02798 0.70846 35 O -0.01601 -0.00148 -0.01871 36 O 0.01642 -0.00179 -0.02103 37 O -0.00252 0.02094 0.00621 38 O 0.00201 -0.00903 -0.00591 39 O 0.00413 -0.00348 0.01762 40 O 0.00316 0.00080 0.01893 41 O -0.00596 -0.02424 -0.01942 42 O -0.02694 -0.01736 0.01560 43 O 0.01612 -0.02276 0.01986 44 O -0.00002 0.00437 1.39856 45 O 0.00032 0.00932 1.41114 46 O -0.00011 -0.01497 1.37592 47 Ru 0.00002 0.00074 1.71392 48 Ru 0.00001 -0.02322 -2.37193 49 Ru 0.00108 0.07769 0.17205 50 Ru -0.00056 -0.00709 -0.31170 51 Ru -0.00122 -0.00487 0.02738 52 Ru 0.00545 -0.09816 0.00523 53 Ru -0.00887 -0.04526 -0.03059 54 Ru -0.00778 0.05190 0.04188 55 Ru 0.00012 -0.01497 1.69114 56 Ru -0.00074 0.05829 -2.36301 57 Ru 0.00037 0.00898 0.01848 58 Ru 0.00087 0.03876 -0.30446 59 Ru 0.00164 0.01877 -0.02613 60 Ru 0.00237 0.11479 -0.02311 61 Ru 0.00481 -0.09652 0.03384 62 Ru -0.00007 0.01665 1.68295 63 Ru 0.00035 -0.02256 -2.33712 64 Ru 0.00050 -0.06607 0.12487 65 Ru -0.00116 -0.01187 -0.30627 66 Ru 0.00246 0.01418 -0.01724 67 Ru 0.01581 -0.03733 0.02008 68 Ru -0.00427 -0.09020 0.01725 69 O 0.01644 -0.02034 -0.00356 70 Ni -0.00790 0.03688 -0.01285 71 Ni -0.00287 -0.01126 0.00237 72 O 0.00990 0.03800 -0.05403 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 O ORu O O Ru RuO 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 3.197745 0.001823 20.156430 ( 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 0.000664 0.012471 23.399536 ( 0.0000, 0.0000, 0.0000) 9 O 3.200437 0.008198 22.638847 ( 0.0000, 0.0000, 0.0000) 10 O 1.244891 1.552940 21.421432 ( 0.0000, 0.0000, 0.0000) 11 O 5.151198 1.553263 21.420615 ( 0.0000, 0.0000, 0.0000) 12 O 0.002096 -0.020476 25.801097 ( 0.0000, 0.0000, 0.0000) 13 O 4.415931 1.550693 24.705344 ( 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 3.197691 3.112694 20.154576 ( 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 0.001569 3.061288 23.363386 ( 0.0000, 0.0000, 0.0000) 23 O 3.197944 3.109338 22.755260 ( 0.0000, 0.0000, 0.0000) 24 O 1.248444 4.651101 21.425640 ( 0.0000, 0.0000, 0.0000) 25 O 5.148068 4.651809 21.425308 ( 0.0000, 0.0000, 0.0000) 26 O 0.003230 3.048139 25.855722 ( 0.0000, 0.0000, 0.0000) 27 O 4.407814 4.700011 24.733134 ( 0.0000, 0.0000, 0.0000) 28 O 1.992224 4.701709 24.726581 ( 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 3.197378 6.197558 20.164914 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001909 6.216833 23.381795 ( 0.0000, 0.0000, 0.0000) 38 O 3.198302 6.199692 22.566444 ( 0.0000, 0.0000, 0.0000) 39 O 1.237501 7.774666 21.417791 ( 0.0000, 0.0000, 0.0000) 40 O 5.159308 7.773460 21.416061 ( 0.0000, 0.0000, 0.0000) 41 O 0.010799 6.267403 25.929805 ( 0.0000, 0.0000, 0.0000) 42 O 4.428400 7.769901 24.699543 ( 0.0000, 0.0000, 0.0000) 43 O 1.972466 7.772878 24.699026 ( 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 0.000582 0.003645 21.441471 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197967 1.595721 21.446253 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200162 -0.011331 24.511351 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001947 1.579852 24.729363 ( 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 0.000341 3.109933 21.454242 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197894 4.621188 21.454993 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199121 3.209637 24.974716 ( 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 0.000852 6.209135 21.460010 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198236 7.757366 21.393707 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003255 7.667773 24.787052 ( 0.0000, 0.0000, 0.0000) 69 O 3.184157 3.061073 26.652869 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200524 6.219511 24.520087 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.003190 4.620830 24.666329 ( 0.0000, 0.0000, 1.1000) 72 O 1.981935 1.544668 24.707760 ( 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 00:43:01 -2.97 +inf -520.685573 2 1 +0.0000 iter: 2 00:44:06 -1.54 -1.74 -591.052600 37 1 +0.0000 iter: 3 00:45:11 -1.86 -1.28 -518.100114 36 1 +0.0000 iter: 4 00:46:16 -2.56 -2.05 -516.909718 4 1 +0.0000 iter: 5 00:47:20 -2.58 -2.38 -516.784343 3 1 -0.0000 iter: 6 00:48:25 -3.72 -2.37 -516.563107 3 1 -0.0000 iter: 7 00:49:30 -4.23 -3.05 -516.547390 3 1 -0.0000 iter: 8 00:50:35 -4.49 -3.35 -516.542234 3 1 -0.0000 iter: 9 00:51:40 -5.06 -3.51 -516.544634 2 1 -0.0000 iter: 10 00:52:45 -5.25 -3.44 -516.540403 2 1 -0.0000 iter: 11 00:53:50 -5.73 -3.46 -516.541213 2 1 -0.0000 iter: 12 00:54:55 -5.85 -3.69 -516.540897 2 1 +0.0000 iter: 13 00:55:59 -5.99 -3.76 -516.540822 2 1 +0.0000 iter: 14 00:57:04 -6.21 -3.80 -516.539684 2 1 +0.0000 iter: 15 00:58:10 -6.30 -3.67 -516.540749 2 1 +0.0000 iter: 16 00:59:15 -6.37 -3.84 -516.540468 2 1 +0.0000 iter: 17 01:00:19 -6.24 -3.93 -516.540367 2 1 +0.0000 iter: 18 01:01:24 -6.21 -3.99 -516.539481 2 1 +0.0000 iter: 19 01:02:29 -6.61 -3.95 -516.540074 2 1 +0.0000 iter: 20 01:03:34 -6.60 -4.12 -516.539793 2 1 -0.0000 Converged after 20 iterations. Dipole moment: (-61.133475, -44.068297, -0.200250) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000001) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 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, 0.000001) 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, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, -0.000005) 55 Ru ( 0.000000, 0.000000, -0.000000) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000001) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 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, -0.000005) 71 Ni ( 0.000000, 0.000000, 0.000018) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.753499 Potential: -537.101669 External: +0.000000 XC: -381.369773 Entropy (-ST): -0.489162 Local: +23.422731 -------------------------- Free energy: -516.784375 Extrapolated: -516.539793 Dipole-layer corrected work functions: 5.693476, 6.301017 eV Spin contamination: 0.000031 electrons Fermi level: -5.99725 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05927 0.25855 -6.05927 0.25855 0 338 -5.99835 0.16851 -5.99835 0.16851 0 339 -5.97328 0.12747 -5.97328 0.12746 0 340 -5.92915 0.06798 -5.92915 0.06798 1 337 -6.02376 0.20985 -6.02376 0.20985 1 338 -6.00848 0.18531 -6.00848 0.18531 1 339 -5.98572 0.14754 -5.98572 0.14754 1 340 -5.96496 0.11465 -5.96496 0.11465 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.00986 -0.31852 1 O -0.00017 -0.01117 0.52521 2 O -0.46507 0.01271 -0.68030 3 O 0.46518 0.01290 -0.68040 4 O 0.00178 0.00555 0.00309 5 O 0.00209 0.01771 0.37961 6 O 0.04328 -0.01287 -0.05857 7 O -0.04313 -0.01343 -0.05839 8 O -0.00357 -0.00697 -0.00981 9 O -0.00366 0.01632 -0.00450 10 O 0.00272 -0.00895 0.00239 11 O -0.00407 -0.00584 0.00936 12 O -0.00720 0.02104 -0.01913 13 O 0.00447 0.01552 0.01877 14 O -0.00009 -0.01370 -0.33258 15 O 0.00000 -0.00621 0.53247 16 O -0.45277 -0.00402 -0.68136 17 O 0.45317 -0.00407 -0.68146 18 O 0.00035 -0.01196 0.00892 19 O 0.00049 -0.11371 0.64752 20 O 0.00929 0.00158 -0.05715 21 O -0.00979 0.00130 -0.05760 22 O 0.00318 -0.00158 -0.01428 23 O 0.00455 0.00616 0.02803 24 O -0.00090 -0.01114 -0.00744 25 O -0.00482 -0.01909 -0.00110 26 O -0.00070 0.00762 0.00420 27 O -0.00806 0.00176 -0.01504 28 O -0.00448 -0.00456 -0.00916 29 O -0.00006 0.01370 -0.33304 30 O 0.00020 -0.00751 0.52885 31 O -0.45721 -0.00925 -0.66812 32 O 0.45706 -0.00933 -0.66816 33 O 0.00359 0.02039 0.00911 34 O 0.00330 0.03534 0.70094 35 O -0.02085 0.00030 -0.01547 36 O 0.02101 0.00024 -0.01509 37 O -0.00684 0.01574 0.00100 38 O 0.00228 -0.02054 -0.00575 39 O 0.00469 -0.01029 0.00577 40 O -0.00454 -0.00336 0.01140 41 O -0.00562 -0.02709 0.00798 42 O -0.00843 -0.00933 0.02086 43 O -0.00030 -0.01503 0.02897 44 O -0.00006 0.00249 1.39884 45 O 0.00034 0.00960 1.41271 46 O -0.00001 -0.01365 1.37456 47 Ru -0.00004 0.00104 1.72435 48 Ru -0.00007 -0.02338 -2.37633 49 Ru -0.00044 0.07004 0.16809 50 Ru -0.00020 -0.00751 -0.31055 51 Ru -0.00647 -0.03323 -0.02601 52 Ru 0.00469 0.02962 0.01806 53 Ru 0.00071 -0.02063 0.00424 54 Ru 0.00824 -0.00549 -0.00197 55 Ru 0.00006 -0.01477 1.70358 56 Ru -0.00065 0.05886 -2.36668 57 Ru 0.00013 0.01076 -0.01320 58 Ru 0.00083 0.03938 -0.31413 59 Ru -0.00011 -0.00921 -0.00256 60 Ru 0.00108 -0.05333 0.00908 61 Ru -0.01283 0.04534 -0.03474 62 Ru -0.00013 0.01630 1.69417 63 Ru 0.00039 -0.02322 -2.34377 64 Ru -0.00067 -0.06148 0.11271 65 Ru -0.00078 -0.00906 -0.30183 66 Ru -0.00486 0.00851 0.00099 67 Ru 0.00216 0.04581 0.00861 68 Ru -0.00221 -0.00780 0.00642 69 O 0.01060 -0.00569 0.02932 70 Ni -0.00536 -0.03596 -0.00601 71 Ni -0.00216 -0.00306 -0.00055 72 O 0.00248 0.02103 -0.01015 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 O ORu O O Ru RuO 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 3.197766 0.001698 20.156380 ( 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 0.000679 0.012331 23.399550 ( 0.0000, 0.0000, 0.0000) 9 O 3.200344 0.008094 22.638915 ( 0.0000, 0.0000, 0.0000) 10 O 1.244939 1.552936 21.421503 ( 0.0000, 0.0000, 0.0000) 11 O 5.151172 1.553249 21.420777 ( 0.0000, 0.0000, 0.0000) 12 O 0.001947 -0.020333 25.800995 ( 0.0000, 0.0000, 0.0000) 13 O 4.415937 1.550718 24.705442 ( 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 3.197694 3.112514 20.154915 ( 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 0.001704 3.061186 23.363134 ( 0.0000, 0.0000, 0.0000) 23 O 3.197960 3.109382 22.755305 ( 0.0000, 0.0000, 0.0000) 24 O 1.248397 4.650953 21.425552 ( 0.0000, 0.0000, 0.0000) 25 O 5.148069 4.651612 21.425298 ( 0.0000, 0.0000, 0.0000) 26 O 0.003044 3.047950 25.855815 ( 0.0000, 0.0000, 0.0000) 27 O 4.407611 4.699937 24.733086 ( 0.0000, 0.0000, 0.0000) 28 O 1.992322 4.701487 24.726619 ( 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 3.197429 6.197810 20.164941 ( 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 0.001875 6.216940 23.381744 ( 0.0000, 0.0000, 0.0000) 38 O 3.198332 6.199496 22.566312 ( 0.0000, 0.0000, 0.0000) 39 O 1.237612 7.774591 21.417874 ( 0.0000, 0.0000, 0.0000) 40 O 5.159316 7.773480 21.416208 ( 0.0000, 0.0000, 0.0000) 41 O 0.010834 6.267174 25.929804 ( 0.0000, 0.0000, 0.0000) 42 O 4.428315 7.769772 24.699716 ( 0.0000, 0.0000, 0.0000) 43 O 1.972389 7.772697 24.699247 ( 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 0.000583 0.003299 21.441375 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198026 1.595814 21.446396 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200120 -0.011696 24.511492 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002008 1.579658 24.729260 ( 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 0.000334 3.109849 21.454214 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197895 4.620798 21.454875 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199015 3.209860 24.974673 ( 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 0.000835 6.209238 21.459954 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198307 7.757711 21.393826 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003173 7.667661 24.787055 ( 0.0000, 0.0000, 0.0000) 69 O 3.184363 3.060926 26.653206 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.200466 6.219099 24.519923 ( 0.0000, 0.0000, 1.1000) 71 Ni 0.003185 4.620656 24.666480 ( 0.0000, 0.0000, 1.1000) 72 O 1.981897 1.544758 24.707883 ( 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 01:05:59 -4.45 +inf -516.584765 3 1 -0.0000 iter: 2 01:07:04 -3.50 -2.69 -517.751114 3 1 -0.0000 iter: 3 01:08:09 -3.59 -2.09 -516.543728 3 1 -0.0000 iter: 4 01:09:15 -4.37 -3.49 -516.541131 2 1 -0.0000 iter: 5 01:10:19 -4.87 -3.74 -516.540393 2 1 -0.0000 iter: 6 01:11:23 -5.42 -3.79 -516.541488 2 1 -0.0000 iter: 7 01:12:28 -5.53 -3.82 -516.539728 2 1 -0.0001 iter: 8 01:13:33 -6.11 -3.87 -516.540020 2 1 -0.0000 iter: 9 01:14:37 -6.32 -4.22 -516.540099 2 1 +0.0000 Converged after 9 iterations. Dipole moment: (-61.120787, -44.008350, -0.198525) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 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, 0.000002) 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, -0.000003) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, -0.000000) 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, -0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000007) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, 0.000001) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 Ru ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, -0.000000) 70 Ni ( 0.000000, 0.000000, -0.000008) 71 Ni ( 0.000000, 0.000000, 0.000022) 72 O ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +378.333117 Potential: -536.694547 External: +0.000000 XC: -381.360027 Entropy (-ST): -0.488759 Local: +23.425737 -------------------------- Free energy: -516.784479 Extrapolated: -516.540099 Dipole-layer corrected work functions: 5.698796, 6.301105 eV Spin contamination: 0.000037 electrons Fermi level: -5.99995 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.06186 0.25841 -6.06186 0.25841 0 338 -6.00100 0.16842 -6.00100 0.16842 0 339 -5.97608 0.12762 -5.97608 0.12762 0 340 -5.93166 0.06776 -5.93166 0.06776 1 337 -6.02651 0.20992 -6.02651 0.20992 1 338 -6.01145 0.18575 -6.01145 0.18575 1 339 -5.98842 0.14754 -5.98842 0.14754 1 340 -5.96757 0.11451 -5.96757 0.11451 Gap: 0.013 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 -0.00949 -0.32215 1 O -0.00017 -0.01081 0.52588 2 O -0.45938 0.01248 -0.69836 3 O 0.45949 0.01268 -0.69848 4 O 0.00227 -0.00442 0.00449 5 O 0.00195 0.01724 0.38679 6 O 0.04558 -0.01237 -0.05702 7 O -0.04554 -0.01295 -0.05685 8 O -0.00260 -0.01083 -0.01265 9 O -0.00516 0.00277 -0.00468 10 O 0.00637 -0.00538 0.00122 11 O -0.00753 -0.00401 0.00746 12 O -0.01000 0.02895 -0.00585 13 O 0.00478 0.01631 0.01483 14 O -0.00007 -0.01383 -0.33732 15 O 0.00003 -0.00627 0.53364 16 O -0.44726 -0.00400 -0.69931 17 O 0.44765 -0.00406 -0.69944 18 O 0.00000 -0.01117 0.02142 19 O 0.00073 -0.11411 0.65055 20 O 0.01150 0.00076 -0.05519 21 O -0.01208 0.00046 -0.05566 22 O 0.00604 -0.00286 -0.01839 23 O 0.00464 0.00172 0.02802 24 O 0.00121 -0.01368 -0.01361 25 O -0.00755 -0.02102 -0.00789 26 O -0.00486 0.00684 0.00458 27 O -0.01877 -0.00454 -0.01105 28 O 0.00331 -0.01736 -0.00511 29 O -0.00002 0.01285 -0.33785 30 O 0.00015 -0.00776 0.52842 31 O -0.45123 -0.00900 -0.68660 32 O 0.45107 -0.00908 -0.68668 33 O 0.00451 0.02216 -0.00048 34 O 0.00325 0.03545 0.70825 35 O -0.01746 -0.00000 -0.01797 36 O 0.01761 -0.00003 -0.01787 37 O -0.00614 0.02084 -0.00528 38 O 0.00169 -0.02048 0.00159 39 O 0.00233 -0.00801 0.00420 40 O 0.00032 0.00147 0.00961 41 O -0.00624 -0.02761 0.01231 42 O -0.00852 -0.00006 0.02674 43 O -0.00150 -0.00848 0.03386 44 O -0.00005 0.00251 1.39459 45 O 0.00033 0.00912 1.40856 46 O -0.00004 -0.01323 1.37086 47 Ru -0.00001 0.00089 1.70020 48 Ru -0.00007 -0.02260 -2.38880 49 Ru -0.00032 0.07222 0.16735 50 Ru -0.00000 -0.00904 -0.31170 51 Ru -0.00453 -0.01289 -0.01193 52 Ru 0.00136 -0.00309 0.01498 53 Ru -0.00076 -0.01544 -0.00353 54 Ru 0.00160 0.01848 0.00420 55 Ru 0.00007 -0.01423 1.67991 56 Ru -0.00065 0.05720 -2.37916 57 Ru 0.00005 0.01058 -0.00502 58 Ru 0.00096 0.03925 -0.31524 59 Ru 0.00218 -0.00932 -0.01500 60 Ru 0.00063 -0.00794 -0.00241 61 Ru -0.00614 0.00669 -0.02532 62 Ru -0.00010 0.01589 1.67000 63 Ru 0.00037 -0.02228 -2.35759 64 Ru -0.00034 -0.06290 0.11478 65 Ru -0.00071 -0.00891 -0.30423 66 Ru -0.00168 0.01073 -0.01032 67 Ru 0.00191 0.01786 0.00222 68 Ru -0.00152 -0.02463 0.00774 69 O 0.01689 -0.01123 0.02469 70 Ni -0.00559 -0.02097 -0.00574 71 Ni -0.00325 -0.00591 0.00260 72 O -0.00271 0.02896 -0.01459 Writing to Ni-BC26-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 47.187 47.185 0.1% | Symmetrize density: 0.002 0.002 0.0% | Forces: 874.329 874.329 1.2% | Hamiltonian: 37.704 0.039 0.0% | Atomic: 0.030 0.030 0.0% | XC Correction: 0.001 0.001 0.0% | Calculate atomic Hamiltonians: 0.035 0.035 0.0% | Communicate: 17.750 17.750 0.0% | Hartree integrate/restrict: 0.337 0.337 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 9.356 3.567 0.0% | Communicate bwd 0: 1.153 1.153 0.0% | Communicate bwd 1: 1.112 1.112 0.0% | Communicate fwd 0: 1.024 1.024 0.0% | Communicate fwd 1: 1.117 1.117 0.0% | fft: 0.647 0.647 0.0% | fft2: 0.737 0.737 0.0% | XC 3D grid: 10.109 10.109 0.0% | vbar: 0.046 0.046 0.0% | LCAO initialization: 10.763 1.043 0.0% | LCAO eigensolver: 2.768 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.767 1.767 0.0% | Orbital Layouts: 0.987 0.987 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.009 0.009 0.0% | LCAO to grid: 5.841 5.841 0.0% | Set positions (LCAO WFS): 1.111 0.808 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.115 0.115 0.0% | mktci: 0.184 0.184 0.0% | Redistribute: 0.079 0.079 0.0% | SCF-cycle: 69286.007 151.950 0.2% | Davidson: 67912.721 11056.348 15.0% |-----| Apply hamiltonian: 1356.113 1356.113 1.8% || Subspace diag: 10355.433 0.679 0.0% | calc_h_matrix: 3870.048 2685.058 3.7% || Apply hamiltonian: 1184.989 1184.989 1.6% || diagonalize: 545.665 545.665 0.7% | rotate_psi: 5939.042 5939.042 8.1% |--| calc. matrices: 27375.618 19244.037 26.2% |---------| Apply hamiltonian: 8131.581 8131.581 11.1% |---| diagonalize: 5865.293 5865.293 8.0% |--| rotate_psi: 11903.917 11903.917 16.2% |-----| Density: 151.459 0.039 0.0% | Atomic density matrices: 20.269 20.269 0.0% | Mix: 8.230 8.230 0.0% | Multipole moments: 1.069 1.069 0.0% | Pseudo density: 121.853 121.816 0.2% | Symmetrize density: 0.036 0.036 0.0% | Hamiltonian: 681.121 0.708 0.0% | Atomic: 0.629 0.619 0.0% | XC Correction: 0.010 0.010 0.0% | Calculate atomic Hamiltonians: 0.641 0.641 0.0% | Communicate: 320.683 320.683 0.4% | Hartree integrate/restrict: 6.020 6.020 0.0% | Poisson: 168.285 64.684 0.1% | Communicate bwd 0: 20.368 20.368 0.0% | Communicate bwd 1: 19.901 19.901 0.0% | Communicate fwd 0: 18.050 18.050 0.0% | Communicate fwd 1: 20.019 20.019 0.0% | fft: 11.836 11.836 0.0% | fft2: 13.427 13.427 0.0% | XC 3D grid: 183.333 183.333 0.2% | vbar: 0.822 0.822 0.0% | Orthonormalize: 388.756 0.060 0.0% | calc_s_matrix: 68.002 68.002 0.1% | inverse-cholesky: 166.323 166.323 0.2% | projections: 0.010 0.010 0.0% | rotate_psi_s: 154.361 154.361 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 3286.082 3286.082 4.5% |-| ------------------------------------------------------------------- Total: 73542.152 100.0% Memory usage: 484.46 MiB Date: Sat Oct 8 01:14:55 2022