___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node431.cluster Date: Mon Oct 31 09:46:09 2022 Arch: x86_64 Pid: 20873 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: 83.32 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 ORu O O Ni ONi O Ru 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 3.196720 -0.003429 20.158870 ( 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 -0.006270 0.008669 23.469112 ( 0.0000, 0.0000, 0.0000) 9 O 3.196761 0.013260 22.803305 ( 0.0000, 0.0000, 0.0000) 10 O 1.245073 1.535450 21.423165 ( 0.0000, 0.0000, 0.0000) 11 O 5.147753 1.535244 21.420520 ( 0.0000, 0.0000, 0.0000) 12 O 4.430469 1.595177 24.703692 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195069 3.103292 20.178051 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.009073 3.122647 23.306105 ( 0.0000, 0.0000, 0.0000) 22 O 3.198482 3.112287 22.675085 ( 0.0000, 0.0000, 0.0000) 23 O 1.243407 4.665515 21.400362 ( 0.0000, 0.0000, 0.0000) 24 O 5.145611 4.665814 21.394160 ( 0.0000, 0.0000, 0.0000) 25 O 0.001111 3.054165 25.801593 ( 0.0000, 0.0000, 0.0000) 26 O 4.409333 4.636878 24.717518 ( 0.0000, 0.0000, 0.0000) 27 O 1.980839 4.638123 24.710888 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195465 6.232768 20.176619 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007432 6.173250 23.339136 ( 0.0000, 0.0000, 0.0000) 37 O 3.196854 6.232328 22.578528 ( 0.0000, 0.0000, 0.0000) 38 O 1.232074 7.790589 21.436376 ( 0.0000, 0.0000, 0.0000) 39 O 5.159928 7.791270 21.433137 ( 0.0000, 0.0000, 0.0000) 40 O -0.000843 6.184050 25.840049 ( 0.0000, 0.0000, 0.0000) 41 O 4.438465 7.738703 24.759432 ( 0.0000, 0.0000, 0.0000) 42 O 1.946662 7.741069 24.753892 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001434 0.003387 21.441547 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196483 1.543002 21.477998 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192841 -0.033825 24.869471 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003271 1.675603 24.596460 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002331 3.096684 21.400386 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195078 4.644594 21.442021 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194389 3.176302 25.030506 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002640 6.231150 21.416938 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196125 7.817876 21.459205 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005175 7.586816 24.670924 ( 0.0000, 0.0000, 0.0000) 68 O 3.184562 3.072736 26.706465 ( 0.0000, 0.0000, 0.0000) 69 O 3.191102 0.093869 26.576444 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194542 6.196485 24.520233 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002139 4.610350 24.667308 ( 0.0000, 0.0000, 1.1000) 72 O 1.959904 1.595531 24.695613 ( 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 09:47:31 +0.74 +inf -644.862726 4 1 +0.1331 iter: 2 09:48:33 -0.29 -1.00 -637.811255 4 1 +0.0493 iter: 3 09:49:35 -0.62 -1.00 -660.515580 3 1 +0.0650 iter: 4 09:50:37 -0.70 -0.99 -590.987396 35 1 +0.3464 iter: 5 09:51:39 -0.55 -1.12 -618.155353 36 1 +0.0058 iter: 6 09:52:41 -1.09 -1.07 -547.934904 38 1 +0.0139 iter: 7 09:53:43 -1.12 -1.21 -534.686832 36 1 +0.0086 iter: 8 09:54:45 -1.44 -1.30 -532.482930 37 1 +0.0123 iter: 9 09:55:47 -1.65 -1.31 -530.336970 3 1 +0.0136 iter: 10 09:56:49 -1.81 -1.33 -522.174631 3 1 +0.0056 iter: 11 09:57:50 -1.81 -1.42 -519.641355 4 1 +0.0082 iter: 12 09:58:52 -2.06 -1.47 -522.479401 3 1 +0.0066 iter: 13 09:59:54 -1.84 -1.44 -516.617563 3 1 +0.0091 iter: 14 10:00:56 -1.69 -1.55 -515.872012 3 1 +0.0092 iter: 15 10:01:58 -2.08 -1.60 -515.854977 3 1 +0.0137 iter: 16 10:03:00 -2.48 -1.62 -516.953592 3 1 +0.0048 iter: 17 10:04:01 -2.69 -1.61 -515.678935 4 1 +0.0109 iter: 18 10:05:03 -2.67 -1.67 -515.726480 4 1 +0.0113 iter: 19 10:06:05 -2.34 -1.72 -516.192830 3 1 +0.0162 iter: 20 10:07:07 -2.33 -1.88 -518.025943 4 1 +0.0038 iter: 21 10:08:08 -2.42 -1.83 -517.015099 3 1 +0.0164 iter: 22 10:09:10 -2.54 -1.90 -516.211783 4 1 +0.0118 iter: 23 10:10:12 -2.75 -2.15 -516.097821 3 1 +0.0174 iter: 24 10:11:14 -2.83 -2.19 -516.025380 3 1 +0.0125 iter: 25 10:12:16 -2.99 -2.18 -516.017063 2 1 +0.0055 iter: 26 10:13:18 -3.43 -2.16 -516.042094 3 1 +0.0060 iter: 27 10:14:20 -3.36 -2.17 -515.865302 3 1 +0.0090 iter: 28 10:15:21 -3.15 -2.22 -515.812356 3 1 +0.0068 iter: 29 10:16:23 -3.52 -2.24 -515.787911 3 1 -0.0013 iter: 30 10:17:25 -3.92 -2.25 -515.823315 3 1 -0.0029 iter: 31 10:18:27 -3.66 -2.23 -515.715623 3 1 -0.0047 iter: 32 10:19:29 -3.46 -2.30 -515.686416 3 1 -0.0050 iter: 33 10:20:30 -3.58 -2.34 -515.663252 3 1 -0.0052 iter: 34 10:21:32 -3.83 -2.37 -515.672718 3 1 -0.0065 iter: 35 10:22:34 -3.91 -2.38 -515.640014 3 1 -0.0078 iter: 36 10:23:36 -3.53 -2.44 -515.632065 3 1 -0.0072 iter: 37 10:24:37 -3.51 -2.50 -515.641554 3 1 -0.0106 iter: 38 10:25:39 -3.95 -2.53 -515.661097 3 1 -0.0026 iter: 39 10:26:41 -4.03 -2.51 -515.647728 3 1 -0.0019 iter: 40 10:27:43 -3.83 -2.57 -515.659843 3 1 -0.0041 iter: 41 10:28:45 -3.91 -2.58 -515.678742 3 1 -0.0061 iter: 42 10:29:47 -4.27 -2.58 -515.694841 3 1 -0.0018 iter: 43 10:30:48 -4.31 -2.54 -515.679040 2 1 -0.0012 iter: 44 10:31:50 -4.22 -2.61 -515.681111 2 1 -0.0028 iter: 45 10:32:52 -4.18 -2.62 -515.682944 3 1 -0.0039 iter: 46 10:33:54 -4.04 -2.63 -515.764090 3 1 -0.0030 iter: 47 10:34:56 -3.94 -2.48 -515.667860 3 1 -0.0035 iter: 48 10:35:58 -3.94 -2.68 -515.659947 3 1 -0.0034 iter: 49 10:36:59 -3.90 -2.70 -515.642151 3 1 -0.0034 iter: 50 10:38:01 -3.45 -2.77 -515.616001 3 1 -0.0044 iter: 51 10:39:03 -4.04 -3.08 -515.615733 2 1 -0.0040 iter: 52 10:40:05 -4.80 -3.11 -515.615252 2 1 -0.0047 iter: 53 10:41:07 -4.81 -3.12 -515.613992 3 1 -0.0041 iter: 54 10:42:08 -4.78 -3.19 -515.611278 2 1 -0.0056 iter: 55 10:43:10 -4.79 -3.34 -515.610240 2 1 -0.0013 iter: 56 10:44:12 -4.94 -3.47 -515.611890 3 1 -0.0013 iter: 57 10:45:14 -5.50 -3.29 -515.609695 3 1 -0.0016 iter: 58 10:46:15 -6.40 -3.60 -515.609661 2 1 -0.0022 iter: 59 10:47:17 -6.19 -3.63 -515.609701 2 1 -0.0027 iter: 60 10:48:18 -6.85 -3.68 -515.609768 2 1 -0.0021 iter: 61 10:49:20 -6.70 -3.68 -515.609734 2 1 -0.0026 iter: 62 10:50:22 -6.49 -3.67 -515.609692 2 1 -0.0016 iter: 63 10:51:24 -5.94 -3.79 -515.609716 2 1 -0.0012 iter: 64 10:52:26 -6.32 -4.01 -515.609695 2 1 -0.0007 Converged after 64 iterations. Dipole moment: (-54.589944, -49.809753, -0.217427) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000624) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000003) 1 O ( 0.000000, 0.000000, 0.000004) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, -0.000014) 5 O ( 0.000000, 0.000000, -0.000027) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000049) 9 O ( 0.000000, 0.000000, -0.000049) 10 O ( 0.000000, 0.000000, -0.000022) 11 O ( 0.000000, 0.000000, -0.000022) 12 O ( 0.000000, 0.000000, -0.000025) 13 O ( 0.000000, 0.000000, 0.000023) 14 O ( 0.000000, 0.000000, 0.000005) 15 O ( 0.000000, 0.000000, 0.000007) 16 O ( 0.000000, 0.000000, 0.000007) 17 O ( 0.000000, 0.000000, 0.000006) 18 O ( 0.000000, 0.000000, 0.000012) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, 0.000079) 22 O ( 0.000000, 0.000000, 0.000008) 23 O ( 0.000000, 0.000000, 0.000005) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, -0.000423) 26 O ( 0.000000, 0.000000, 0.000008) 27 O ( 0.000000, 0.000000, 0.000008) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000006) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000163) 37 O ( 0.000000, 0.000000, 0.000020) 38 O ( 0.000000, 0.000000, -0.000025) 39 O ( 0.000000, 0.000000, -0.000025) 40 O ( 0.000000, 0.000000, -0.000030) 41 O ( 0.000000, 0.000000, -0.000040) 42 O ( 0.000000, 0.000000, -0.000040) 43 O ( 0.000000, 0.000000, 0.000031) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000016) 46 Ru ( 0.000000, 0.000000, -0.000023) 47 Ru ( 0.000000, 0.000000, 0.000207) 48 Ru ( 0.000000, 0.000000, 0.000018) 49 Ru ( 0.000000, 0.000000, -0.000030) 50 Ru ( 0.000000, 0.000000, -0.001013) 51 Ru ( 0.000000, 0.000000, 0.000238) 52 Ru ( 0.000000, 0.000000, 0.000305) 53 Ru ( 0.000000, 0.000000, -0.001727) 54 Ru ( 0.000000, 0.000000, 0.000165) 55 Ru ( 0.000000, 0.000000, -0.000226) 56 Ru ( 0.000000, 0.000000, -0.000019) 57 Ru ( 0.000000, 0.000000, -0.000044) 58 Ru ( 0.000000, 0.000000, 0.000084) 59 Ru ( 0.000000, 0.000000, -0.000227) 60 Ru ( 0.000000, 0.000000, 0.000021) 61 Ru ( 0.000000, 0.000000, 0.000047) 62 Ru ( 0.000000, 0.000000, 0.000042) 63 Ru ( 0.000000, 0.000000, 0.000084) 64 Ru ( 0.000000, 0.000000, 0.000063) 65 Ru ( 0.000000, 0.000000, 0.000143) 66 Ru ( 0.000000, 0.000000, -0.000267) 67 Ru ( 0.000000, 0.000000, -0.000125) 68 O ( 0.000000, 0.000000, 0.000012) 69 O ( 0.000000, 0.000000, 0.000211) 70 Ni ( 0.000000, 0.000000, -0.000167) 71 Ni ( 0.000000, 0.000000, 0.002197) 72 O ( 0.000000, 0.000000, -0.000025) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +383.189016 Potential: -540.474419 External: +0.000000 XC: -381.362049 Entropy (-ST): -0.444826 Local: +23.260170 -------------------------- Free energy: -515.832108 Extrapolated: -515.609695 Dipole-layer corrected work functions: 5.699058, 6.358713 eV Spin contamination: 0.005529 electrons Fermi level: -6.02889 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09997 0.26853 -6.09994 0.26850 0 338 -6.02818 0.16548 -6.02823 0.16557 0 339 -5.97030 0.07884 -5.97020 0.07873 0 340 -5.96111 0.06832 -5.96107 0.06828 1 337 -6.09884 0.26734 -6.09880 0.26731 1 338 -6.05316 0.20634 -6.05325 0.20648 1 339 -6.02269 0.15635 -6.02268 0.15633 1 340 -5.98581 0.09901 -5.98577 0.09896 No gap Forces in eV/Ang: 0 O -0.00071 -0.00499 -0.37138 1 O 0.00042 0.04010 0.50671 2 O -0.46242 0.00987 -0.68779 3 O 0.46274 0.00988 -0.68744 4 O 0.00051 -0.03236 0.03542 5 O 0.00131 0.01720 0.37892 6 O 0.02043 -0.00424 -0.05180 7 O -0.02141 -0.00568 -0.05536 8 O -0.00416 -0.04480 -0.02142 9 O 0.00083 -0.02051 0.08490 10 O 0.02035 -0.02942 0.01669 11 O -0.02474 -0.03413 0.01787 12 O 0.09994 0.02420 -0.00787 13 O 0.00028 -0.03353 -0.35096 14 O 0.00126 -0.01818 0.56578 15 O -0.45012 0.00102 -0.68842 16 O 0.44977 0.00115 -0.68836 17 O -0.00299 0.06950 0.00231 18 O 0.00043 0.02096 0.27791 19 O -0.03057 0.00632 0.00354 20 O 0.02905 0.00659 -0.00044 21 O -0.00084 0.10938 0.07464 22 O -0.00710 0.04528 0.04137 23 O -0.01083 -0.00029 0.01150 24 O 0.00511 -0.00279 0.00593 25 O -0.00545 0.30130 -0.01237 26 O -0.11977 0.25442 -0.05234 27 O 0.12875 0.26151 -0.05488 28 O 0.00043 0.04632 -0.34884 29 O 0.00103 -0.03338 0.61931 30 O -0.46005 -0.00943 -0.68119 31 O 0.46055 -0.00923 -0.68088 32 O -0.00090 -0.02287 -0.00218 33 O 0.00021 -0.01108 0.33940 34 O 0.00160 0.00539 -0.06480 35 O -0.00264 0.00713 -0.06832 36 O -0.00547 -0.10721 -0.02044 37 O -0.00136 -0.02829 -0.09107 38 O 0.00616 0.02618 0.00219 39 O -0.01096 0.02823 0.00199 40 O -0.00367 -0.27645 -0.05105 41 O 0.05337 -0.13277 -0.07798 42 O -0.05871 -0.13378 -0.07879 43 O 0.00019 0.01177 1.42701 44 O 0.00027 -0.02512 1.39411 45 O 0.00034 0.01641 1.34459 46 Ru -0.00009 0.00059 1.74105 47 Ru -0.00094 0.04847 -2.37862 48 Ru -0.00073 -0.03056 0.19724 49 Ru 0.00144 -0.09205 -0.35956 50 Ru -0.00221 -0.00418 -0.02168 51 Ru -0.00055 0.06844 -0.00946 52 Ru 0.00215 0.01304 -0.09838 53 Ru -0.00100 -0.22296 0.02384 54 Ru 0.00014 -0.02672 1.70558 55 Ru -0.00085 0.05580 -2.31602 56 Ru -0.00431 -0.00613 0.26543 57 Ru 0.00049 0.05086 -0.41208 58 Ru -0.00038 0.07603 0.03110 59 Ru 0.00195 -0.12076 0.13762 60 Ru 0.00454 -0.07771 -0.03922 61 Ru 0.00014 0.02398 1.70435 62 Ru -0.00128 -0.10656 -2.37668 63 Ru -0.00309 0.07329 0.31304 64 Ru 0.00103 0.01458 -0.32716 65 Ru 0.00068 -0.06416 -0.01180 66 Ru 0.00104 0.02245 0.10497 67 Ru -0.00074 0.02945 0.13465 68 O -0.00205 0.01609 0.02619 69 O 0.00718 -0.01442 0.04400 70 Ni -0.00459 0.00787 0.06609 71 Ni -0.00707 0.03656 0.02723 72 O -0.11459 0.00944 -0.00481 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196728 -0.003891 20.159376 ( 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 -0.006329 0.008029 23.468806 ( 0.0000, 0.0000, 0.0000) 9 O 3.196773 0.012967 22.804518 ( 0.0000, 0.0000, 0.0000) 10 O 1.245363 1.535030 21.423403 ( 0.0000, 0.0000, 0.0000) 11 O 5.147399 1.534756 21.420776 ( 0.0000, 0.0000, 0.0000) 12 O 4.431896 1.595523 24.703579 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195026 3.104285 20.178083 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.009085 3.124209 23.307172 ( 0.0000, 0.0000, 0.0000) 22 O 3.198381 3.112934 22.675676 ( 0.0000, 0.0000, 0.0000) 23 O 1.243252 4.665511 21.400527 ( 0.0000, 0.0000, 0.0000) 24 O 5.145684 4.665774 21.394245 ( 0.0000, 0.0000, 0.0000) 25 O 0.001033 3.058469 25.801416 ( 0.0000, 0.0000, 0.0000) 26 O 4.407622 4.640513 24.716770 ( 0.0000, 0.0000, 0.0000) 27 O 1.982678 4.641859 24.710104 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195452 6.232441 20.176588 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007510 6.171718 23.338844 ( 0.0000, 0.0000, 0.0000) 37 O 3.196835 6.231924 22.577227 ( 0.0000, 0.0000, 0.0000) 38 O 1.232162 7.790963 21.436407 ( 0.0000, 0.0000, 0.0000) 39 O 5.159772 7.791674 21.433166 ( 0.0000, 0.0000, 0.0000) 40 O -0.000896 6.180101 25.839320 ( 0.0000, 0.0000, 0.0000) 41 O 4.439227 7.736807 24.758318 ( 0.0000, 0.0000, 0.0000) 42 O 1.945824 7.739158 24.752766 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001466 0.003327 21.441237 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196475 1.543980 21.477863 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192872 -0.033639 24.868066 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003285 1.672417 24.596800 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002336 3.097770 21.400830 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195105 4.642869 21.443987 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194454 3.175192 25.029945 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002630 6.230234 21.416770 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196139 7.818197 21.460704 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005186 7.587236 24.672847 ( 0.0000, 0.0000, 0.0000) 68 O 3.184533 3.072966 26.706839 ( 0.0000, 0.0000, 0.0000) 69 O 3.191204 0.093663 26.577072 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194477 6.196597 24.521177 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002240 4.610872 24.667697 ( 0.0000, 0.0000, 1.1000) 72 O 1.958267 1.595666 24.695544 ( 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 10:54:45 -3.36 +inf -515.699011 3 1 -0.0009 iter: 2 10:55:47 -3.35 -2.68 -516.715365 3 1 +0.0010 iter: 3 10:56:49 -3.51 -2.05 -515.621025 3 1 -0.0006 iter: 4 10:57:51 -4.35 -3.34 -515.619848 2 1 -0.0006 iter: 5 10:58:53 -4.71 -3.42 -515.618666 2 1 -0.0008 iter: 6 10:59:56 -5.31 -3.69 -515.618439 2 1 -0.0011 iter: 7 11:00:58 -5.35 -3.70 -515.618455 2 1 -0.0013 iter: 8 11:02:00 -5.99 -3.70 -515.618111 2 1 -0.0012 iter: 9 11:03:02 -6.05 -3.87 -515.618121 2 1 -0.0015 iter: 10 11:04:04 -6.20 -3.91 -515.618030 2 1 -0.0009 iter: 11 11:05:06 -6.60 -4.06 -515.618108 2 1 -0.0011 Converged after 11 iterations. Dipole moment: (-54.568595, -49.697676, -0.221300) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000992) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000004) 1 O ( 0.000000, 0.000000, 0.000003) 2 O ( 0.000000, 0.000000, 0.000005) 3 O ( 0.000000, 0.000000, 0.000005) 4 O ( 0.000000, 0.000000, -0.000002) 5 O ( 0.000000, 0.000000, -0.000027) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, -0.000019) 9 O ( 0.000000, 0.000000, -0.000045) 10 O ( 0.000000, 0.000000, -0.000018) 11 O ( 0.000000, 0.000000, -0.000017) 12 O ( 0.000000, 0.000000, -0.000028) 13 O ( 0.000000, 0.000000, 0.000022) 14 O ( 0.000000, 0.000000, 0.000006) 15 O ( 0.000000, 0.000000, 0.000007) 16 O ( 0.000000, 0.000000, 0.000007) 17 O ( 0.000000, 0.000000, 0.000006) 18 O ( 0.000000, 0.000000, 0.000015) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, 0.000079) 22 O ( 0.000000, 0.000000, 0.000009) 23 O ( 0.000000, 0.000000, 0.000004) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, -0.000502) 26 O ( 0.000000, 0.000000, 0.000007) 27 O ( 0.000000, 0.000000, 0.000008) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000007) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000003) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, 0.000155) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, -0.000019) 39 O ( 0.000000, 0.000000, -0.000018) 40 O ( 0.000000, 0.000000, -0.000167) 41 O ( 0.000000, 0.000000, -0.000036) 42 O ( 0.000000, 0.000000, -0.000037) 43 O ( 0.000000, 0.000000, 0.000034) 44 O ( 0.000000, 0.000000, 0.000006) 45 O ( 0.000000, 0.000000, -0.000014) 46 Ru ( 0.000000, 0.000000, -0.000032) 47 Ru ( 0.000000, 0.000000, 0.000215) 48 Ru ( 0.000000, 0.000000, -0.000007) 49 Ru ( 0.000000, 0.000000, -0.000014) 50 Ru ( 0.000000, 0.000000, -0.000759) 51 Ru ( 0.000000, 0.000000, 0.000164) 52 Ru ( 0.000000, 0.000000, 0.000344) 53 Ru ( 0.000000, 0.000000, -0.001889) 54 Ru ( 0.000000, 0.000000, 0.000175) 55 Ru ( 0.000000, 0.000000, -0.000188) 56 Ru ( 0.000000, 0.000000, -0.000017) 57 Ru ( 0.000000, 0.000000, -0.000028) 58 Ru ( 0.000000, 0.000000, 0.000055) 59 Ru ( 0.000000, 0.000000, -0.000106) 60 Ru ( 0.000000, 0.000000, 0.000038) 61 Ru ( 0.000000, 0.000000, 0.000036) 62 Ru ( 0.000000, 0.000000, 0.000071) 63 Ru ( 0.000000, 0.000000, 0.000044) 64 Ru ( 0.000000, 0.000000, 0.000045) 65 Ru ( 0.000000, 0.000000, 0.000083) 66 Ru ( 0.000000, 0.000000, -0.000053) 67 Ru ( 0.000000, 0.000000, -0.000471) 68 O ( 0.000000, 0.000000, 0.000013) 69 O ( 0.000000, 0.000000, 0.000212) 70 Ni ( 0.000000, 0.000000, -0.000238) 71 Ni ( 0.000000, 0.000000, 0.002176) 72 O ( 0.000000, 0.000000, -0.000028) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +381.689243 Potential: -539.318260 External: +0.000000 XC: -381.117085 Entropy (-ST): -0.443908 Local: +23.349949 -------------------------- Free energy: -515.840061 Extrapolated: -515.618108 Dipole-layer corrected work functions: 5.700700, 6.372104 eV Spin contamination: 0.004798 electrons Fermi level: -6.03640 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10899 0.27009 -6.10896 0.27006 0 338 -6.03471 0.16384 -6.03480 0.16400 0 339 -5.97777 0.07879 -5.97771 0.07872 0 340 -5.96847 0.06815 -5.96847 0.06815 1 337 -6.10684 0.26786 -6.10681 0.26783 1 338 -6.06012 0.20547 -6.06026 0.20569 1 339 -6.03110 0.15783 -6.03108 0.15780 1 340 -5.99364 0.09945 -5.99361 0.09941 No gap Forces in eV/Ang: 0 O -0.00069 -0.00528 -0.37392 1 O 0.00042 0.04036 0.50919 2 O -0.46174 0.00962 -0.68964 3 O 0.46205 0.00964 -0.68929 4 O -0.00011 -0.03402 0.04842 5 O 0.00132 0.01865 0.38703 6 O 0.02108 -0.00457 -0.04315 7 O -0.02205 -0.00603 -0.04675 8 O -0.00602 -0.02844 -0.00803 9 O 0.00024 -0.04943 0.12920 10 O 0.02951 -0.03812 0.02694 11 O -0.03497 -0.04433 0.02871 12 O 0.10359 0.02520 -0.00391 13 O 0.00030 -0.03303 -0.35268 14 O 0.00131 -0.01757 0.56973 15 O -0.44941 0.00117 -0.69003 16 O 0.44907 0.00130 -0.68997 17 O -0.00467 0.07129 0.02785 18 O 0.00041 0.02025 0.27472 19 O -0.03039 0.00681 0.00916 20 O 0.02887 0.00710 0.00507 21 O -0.00493 0.15239 0.08063 22 O -0.00922 0.07416 0.04996 23 O -0.02984 -0.00872 0.01312 24 O 0.02082 -0.01247 0.00639 25 O -0.00694 0.40746 -0.03822 26 O -0.14665 0.33525 -0.05958 27 O 0.15561 0.34115 -0.05808 28 O 0.00043 0.04627 -0.35130 29 O 0.00105 -0.03397 0.61636 30 O -0.45917 -0.00939 -0.68306 31 O 0.45966 -0.00919 -0.68276 32 O -0.00132 -0.01122 -0.02568 33 O 0.00021 -0.01203 0.34297 34 O 0.00154 0.00522 -0.05755 35 O -0.00258 0.00695 -0.06107 36 O -0.00867 -0.15493 -0.01534 37 O -0.00212 -0.02534 -0.10525 38 O 0.00886 0.03602 0.00912 39 O -0.01606 0.03984 0.00834 40 O -0.00581 -0.34325 -0.08396 41 O 0.05816 -0.17846 -0.08735 42 O -0.05859 -0.18298 -0.08227 43 O 0.00020 0.01219 1.43699 44 O 0.00028 -0.02533 1.40451 45 O 0.00036 0.01609 1.35586 46 Ru -0.00009 0.00059 1.71351 47 Ru -0.00095 0.04681 -2.36800 48 Ru -0.00074 -0.03408 0.21294 49 Ru 0.00147 -0.09027 -0.35057 50 Ru -0.00199 0.00330 -0.01499 51 Ru -0.00105 0.03179 -0.00569 52 Ru -0.00057 -0.00911 -0.02688 53 Ru -0.00017 -0.08256 0.03519 54 Ru 0.00013 -0.02647 1.67781 55 Ru -0.00088 0.05574 -2.30570 56 Ru -0.00454 -0.00220 0.27484 57 Ru 0.00047 0.04991 -0.40697 58 Ru -0.00057 0.03319 0.03107 59 Ru 0.00061 -0.04024 0.07934 60 Ru 0.00249 -0.00278 -0.02028 61 Ru 0.00013 0.02370 1.67668 62 Ru -0.00128 -0.10498 -2.36596 63 Ru -0.00322 0.07368 0.33879 64 Ru 0.00106 0.01422 -0.31809 65 Ru -0.00002 -0.03257 -0.00242 66 Ru 0.00040 -0.00262 0.06134 67 Ru -0.00077 -0.02773 0.10090 68 O -0.00264 0.02037 0.01116 69 O 0.01082 -0.02192 0.02316 70 Ni -0.00395 0.00597 0.07334 71 Ni -0.00608 0.05136 -0.00167 72 O -0.12065 0.00349 0.00059 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O O O Ru 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 3.196848 -0.007611 20.162394 ( 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 -0.006652 0.001117 23.464977 ( 0.0000, 0.0000, 0.0000) 9 O 3.196927 0.013236 22.810514 ( 0.0000, 0.0000, 0.0000) 10 O 1.246938 1.532326 21.424437 ( 0.0000, 0.0000, 0.0000) 11 O 5.145398 1.531628 21.421895 ( 0.0000, 0.0000, 0.0000) 12 O 4.443527 1.598328 24.702263 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194824 3.112445 20.175951 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.008800 3.133260 23.315550 ( 0.0000, 0.0000, 0.0000) 22 O 3.197730 3.115635 22.679823 ( 0.0000, 0.0000, 0.0000) 23 O 1.243748 4.666270 21.401751 ( 0.0000, 0.0000, 0.0000) 24 O 5.144814 4.666353 21.394913 ( 0.0000, 0.0000, 0.0000) 25 O 0.000521 3.084560 25.802372 ( 0.0000, 0.0000, 0.0000) 26 O 4.395805 4.663376 24.711181 ( 0.0000, 0.0000, 0.0000) 27 O 1.995572 4.665683 24.703830 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195384 6.228601 20.178544 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007863 6.163372 23.335914 ( 0.0000, 0.0000, 0.0000) 37 O 3.196743 6.228256 22.567652 ( 0.0000, 0.0000, 0.0000) 38 O 1.232644 7.793173 21.436016 ( 0.0000, 0.0000, 0.0000) 39 O 5.158939 7.793961 21.432805 ( 0.0000, 0.0000, 0.0000) 40 O -0.001133 6.153275 25.836307 ( 0.0000, 0.0000, 0.0000) 41 O 4.445169 7.725206 24.749857 ( 0.0000, 0.0000, 0.0000) 42 O 1.938778 7.727769 24.743653 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001750 0.002121 21.438008 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196456 1.555638 21.476375 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193385 -0.029988 24.849534 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003484 1.632458 24.598586 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002363 3.110921 21.404559 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195467 4.620804 21.465974 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195192 3.158813 25.023459 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002483 6.219567 21.414472 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196324 7.823252 21.477397 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005271 7.596158 24.692166 ( 0.0000, 0.0000, 0.0000) 68 O 3.184343 3.074489 26.711395 ( 0.0000, 0.0000, 0.0000) 69 O 3.191721 0.092642 26.584309 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193867 6.197720 24.528412 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003180 4.613858 24.673684 ( 0.0000, 0.0000, 1.1000) 72 O 1.945107 1.597358 24.694457 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:07:25 -1.32 +inf -531.807690 4 1 +0.0009 iter: 2 11:08:28 -1.00 -1.49 -709.490505 36 1 -0.0004 iter: 3 11:09:29 -1.33 -1.05 -519.556030 29 1 -0.0007 iter: 4 11:10:32 -1.82 -1.85 -515.729051 4 1 -0.0006 iter: 5 11:11:34 -2.28 -2.52 -515.748704 3 1 -0.0004 iter: 6 11:12:35 -3.03 -2.41 -515.656360 2 1 -0.0004 iter: 7 11:13:37 -3.61 -2.54 -515.587820 3 1 -0.0004 iter: 8 11:14:39 -3.70 -2.78 -515.587783 3 1 -0.0003 iter: 9 11:15:41 -3.84 -2.72 -515.569829 3 1 -0.0004 iter: 10 11:16:43 -4.34 -2.84 -515.560259 2 1 -0.0003 iter: 11 11:17:45 -4.43 -2.93 -515.561552 2 1 -0.0005 iter: 12 11:18:47 -4.52 -2.93 -515.554810 3 1 -0.0006 iter: 13 11:19:49 -4.71 -3.05 -515.557031 2 1 -0.0008 iter: 14 11:20:50 -4.64 -3.00 -515.550964 3 1 -0.0006 iter: 15 11:21:52 -4.71 -3.17 -515.550981 2 1 -0.0008 iter: 16 11:22:54 -4.65 -3.16 -515.548638 3 1 -0.0007 iter: 17 11:23:56 -4.74 -3.31 -515.548680 2 1 -0.0010 iter: 18 11:24:58 -4.90 -3.30 -515.548083 3 1 -0.0012 iter: 19 11:26:00 -4.87 -3.35 -515.547492 2 1 -0.0014 iter: 20 11:27:02 -5.09 -3.44 -515.547775 2 1 -0.0007 iter: 21 11:28:04 -5.29 -3.40 -515.547301 2 1 -0.0005 iter: 22 11:29:06 -5.72 -3.50 -515.547360 2 1 -0.0008 iter: 23 11:30:08 -5.76 -3.49 -515.547258 2 1 -0.0008 iter: 24 11:31:10 -5.90 -3.55 -515.547302 2 1 -0.0011 iter: 25 11:32:12 -6.18 -3.54 -515.547259 2 1 -0.0012 iter: 26 11:33:14 -6.34 -3.59 -515.547282 2 1 -0.0011 iter: 27 11:34:16 -6.31 -3.57 -515.547234 2 1 -0.0013 iter: 28 11:35:18 -6.35 -3.60 -515.547247 2 1 -0.0010 iter: 29 11:36:20 -6.31 -3.59 -515.547182 2 1 -0.0008 iter: 30 11:37:22 -6.51 -3.65 -515.547153 2 1 -0.0010 iter: 31 11:38:24 -6.24 -3.62 -515.547074 2 1 -0.0009 iter: 32 11:39:26 -6.06 -3.68 -515.546986 2 1 -0.0011 iter: 33 11:40:28 -6.03 -3.67 -515.547002 2 1 -0.0010 iter: 34 11:41:30 -5.98 -3.73 -515.546810 2 1 -0.0012 iter: 35 11:42:32 -6.01 -3.71 -515.546758 2 1 -0.0011 iter: 36 11:43:34 -5.82 -3.76 -515.546645 2 1 -0.0014 iter: 37 11:44:36 -5.91 -3.77 -515.546747 2 1 -0.0012 iter: 38 11:45:38 -6.29 -3.74 -515.546550 2 1 -0.0015 iter: 39 11:46:40 -6.44 -3.77 -515.546594 2 1 -0.0012 iter: 40 11:47:41 -6.23 -3.78 -515.546575 2 1 -0.0016 iter: 41 11:48:43 -6.42 -3.79 -515.546661 2 1 -0.0012 iter: 42 11:49:45 -6.71 -3.77 -515.546478 2 1 -0.0016 iter: 43 11:50:47 -6.63 -3.78 -515.546540 2 1 -0.0012 iter: 44 11:51:49 -6.73 -3.82 -515.546547 2 1 -0.0018 iter: 45 11:52:51 -6.75 -3.82 -515.546601 2 1 -0.0012 iter: 46 11:53:52 -6.68 -3.81 -515.546464 2 1 -0.0019 iter: 47 11:54:54 -6.30 -3.77 -515.546612 2 1 -0.0012 iter: 48 11:55:56 -6.15 -3.83 -515.546630 2 1 -0.0022 iter: 49 11:56:58 -6.34 -3.86 -515.546638 2 1 -0.0013 iter: 50 11:58:00 -5.72 -3.90 -515.547303 2 1 -0.0025 iter: 51 11:59:01 -5.77 -3.55 -515.546570 2 1 -0.0014 iter: 52 12:00:04 -6.38 -4.06 -515.546492 2 1 -0.0027 Converged after 52 iterations. Dipole moment: (-54.461733, -48.970879, -0.259463) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.002278) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000004) 1 O ( 0.000000, 0.000000, -0.000016) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000018) 5 O ( 0.000000, 0.000000, -0.000004) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000023) 9 O ( 0.000000, 0.000000, 0.000030) 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, 0.000003) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, 0.000004) 18 O ( 0.000000, 0.000000, 0.000009) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000003) 22 O ( 0.000000, 0.000000, 0.000009) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000215) 26 O ( 0.000000, 0.000000, -0.000026) 27 O ( 0.000000, 0.000000, -0.000026) 28 O ( 0.000000, 0.000000, -0.000006) 29 O ( 0.000000, 0.000000, 0.000012) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, -0.000002) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000004) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, 0.000026) 37 O ( 0.000000, 0.000000, -0.000020) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000225) 41 O ( 0.000000, 0.000000, 0.000007) 42 O ( 0.000000, 0.000000, 0.000007) 43 O ( 0.000000, 0.000000, 0.000090) 44 O ( 0.000000, 0.000000, 0.000014) 45 O ( 0.000000, 0.000000, -0.000122) 46 Ru ( 0.000000, 0.000000, -0.000081) 47 Ru ( 0.000000, 0.000000, 0.000772) 48 Ru ( 0.000000, 0.000000, -0.000037) 49 Ru ( 0.000000, 0.000000, -0.000019) 50 Ru ( 0.000000, 0.000000, -0.000024) 51 Ru ( 0.000000, 0.000000, 0.000182) 52 Ru ( 0.000000, 0.000000, -0.000224) 53 Ru ( 0.000000, 0.000000, -0.000619) 54 Ru ( 0.000000, 0.000000, 0.000025) 55 Ru ( 0.000000, 0.000000, -0.000684) 56 Ru ( 0.000000, 0.000000, -0.000008) 57 Ru ( 0.000000, 0.000000, -0.000003) 58 Ru ( 0.000000, 0.000000, 0.000021) 59 Ru ( 0.000000, 0.000000, 0.000029) 60 Ru ( 0.000000, 0.000000, 0.000016) 61 Ru ( 0.000000, 0.000000, 0.000006) 62 Ru ( 0.000000, 0.000000, -0.000155) 63 Ru ( 0.000000, 0.000000, 0.000014) 64 Ru ( 0.000000, 0.000000, 0.000015) 65 Ru ( 0.000000, 0.000000, -0.000026) 66 Ru ( 0.000000, 0.000000, 0.000231) 67 Ru ( 0.000000, 0.000000, -0.000344) 68 O ( 0.000000, 0.000000, 0.000022) 69 O ( 0.000000, 0.000000, -0.000189) 70 Ni ( 0.000000, 0.000000, -0.000723) 71 Ni ( 0.000000, 0.000000, 0.000308) 72 O ( 0.000000, 0.000000, -0.000004) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +373.744858 Potential: -532.725111 External: +0.000000 XC: -379.790738 Entropy (-ST): -0.441008 Local: +23.445003 -------------------------- Free energy: -515.766996 Extrapolated: -515.546492 Dipole-layer corrected work functions: 5.696786, 6.483974 eV Spin contamination: 0.002327 electrons Fermi level: -6.09038 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16178 0.26887 -6.16192 0.26901 0 338 -6.08917 0.16464 -6.08925 0.16479 0 339 -6.02808 0.07447 -6.02813 0.07452 0 340 -6.02677 0.07296 -6.02685 0.07305 1 337 -6.15811 0.26496 -6.15814 0.26499 1 338 -6.11540 0.20751 -6.11563 0.20788 1 339 -6.08438 0.15668 -6.08442 0.15674 1 340 -6.04498 0.09581 -6.04500 0.09583 No gap Forces in eV/Ang: 0 O -0.00059 -0.00614 -0.38136 1 O 0.00034 0.04275 0.52020 2 O -0.46420 0.00942 -0.67743 3 O 0.46444 0.00949 -0.67710 4 O -0.00427 0.05097 0.10404 5 O 0.00110 0.02690 0.37911 6 O 0.01614 -0.01143 -0.03895 7 O -0.01696 -0.01309 -0.04244 8 O -0.00534 -0.07594 -0.01356 9 O -0.00152 0.02592 0.00568 10 O -0.05191 0.10229 0.02261 11 O 0.05508 0.10952 0.02553 12 O -0.23195 -0.15577 0.05467 13 O 0.00024 -0.03510 -0.35361 14 O 0.00157 -0.01817 0.59161 15 O -0.45429 0.00194 -0.67944 16 O 0.45406 0.00205 -0.67938 17 O -0.00640 -0.08670 0.05585 18 O -0.00001 0.03149 0.32406 19 O -0.02653 0.01546 -0.01124 20 O 0.02495 0.01585 -0.01568 21 O -0.01799 -0.18616 0.14044 22 O -0.00336 -0.12978 0.29327 23 O 0.01529 -0.05056 0.02467 24 O -0.01488 -0.05246 0.02390 25 O -0.00756 -0.37964 -0.26664 26 O -0.01660 -0.17867 0.06531 27 O -0.00772 -0.20255 0.07062 28 O 0.00036 0.04901 -0.35274 29 O 0.00116 -0.03222 0.62622 30 O -0.46212 -0.00996 -0.67003 31 O 0.46255 -0.00977 -0.66974 32 O -0.00045 -0.02819 0.01822 33 O 0.00044 -0.03166 0.33672 34 O -0.00248 0.00333 -0.07272 35 O 0.00158 0.00506 -0.07604 36 O -0.00933 0.10897 0.20247 37 O -0.00184 -0.03072 0.21386 38 O -0.04692 -0.08423 0.02986 39 O 0.04537 -0.08484 0.02573 40 O -0.00583 0.09547 0.05828 41 O -0.10645 0.08051 0.02250 42 O 0.11235 0.07616 0.03269 43 O 0.00023 0.01525 1.42961 44 O 0.00036 -0.02944 1.40327 45 O 0.00031 0.01640 1.36027 46 Ru -0.00007 -0.00049 1.73619 47 Ru -0.00097 0.04274 -2.37520 48 Ru -0.00069 -0.06090 0.24587 49 Ru 0.00154 -0.08151 -0.35985 50 Ru 0.00154 0.03937 -0.03224 51 Ru -0.00574 -0.26978 -0.05237 52 Ru -0.01976 -0.14910 0.92722 53 Ru 0.00017 1.30825 0.15874 54 Ru 0.00014 -0.02565 1.70045 55 Ru -0.00105 0.05776 -2.31241 56 Ru -0.00538 0.03964 0.22652 57 Ru 0.00031 0.04152 -0.41660 58 Ru -0.00211 -0.39393 0.06786 59 Ru -0.01089 0.70996 -0.44977 60 Ru -0.02197 0.67404 0.38091 61 Ru 0.00010 0.02335 1.69592 62 Ru -0.00118 -0.10478 -2.36911 63 Ru -0.00374 0.06340 0.45853 64 Ru 0.00110 0.01596 -0.33428 65 Ru -0.00427 0.35691 0.04103 66 Ru -0.00494 -0.26463 -0.33751 67 Ru -0.00328 -0.72554 -0.14805 68 O 0.00214 -0.03296 -0.44823 69 O 0.02705 -0.08878 -0.84954 70 Ni 0.00572 0.04288 -0.00324 71 Ni 0.00873 0.02328 -0.39643 72 O 0.24907 -0.15136 0.05851 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196733 -0.005199 20.161427 ( 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 -0.006547 0.005774 23.467833 ( 0.0000, 0.0000, 0.0000) 9 O 3.196803 0.011996 22.808617 ( 0.0000, 0.0000, 0.0000) 10 O 1.246149 1.534011 21.424293 ( 0.0000, 0.0000, 0.0000) 11 O 5.146419 1.533540 21.421732 ( 0.0000, 0.0000, 0.0000) 12 O 4.435662 1.596079 24.703431 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194859 3.107167 20.178498 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.009206 3.128739 23.311119 ( 0.0000, 0.0000, 0.0000) 22 O 3.198034 3.114667 22.678657 ( 0.0000, 0.0000, 0.0000) 23 O 1.242730 4.665280 21.401149 ( 0.0000, 0.0000, 0.0000) 24 O 5.145932 4.665418 21.394604 ( 0.0000, 0.0000, 0.0000) 25 O 0.000750 3.071369 25.799786 ( 0.0000, 0.0000, 0.0000) 26 O 4.401960 4.651876 24.714574 ( 0.0000, 0.0000, 0.0000) 27 O 1.988664 4.653456 24.707828 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195407 6.231342 20.176454 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007807 6.166992 23.338653 ( 0.0000, 0.0000, 0.0000) 37 O 3.196763 6.230530 22.573758 ( 0.0000, 0.0000, 0.0000) 38 O 1.232287 7.791904 21.436644 ( 0.0000, 0.0000, 0.0000) 39 O 5.159410 7.792713 21.433376 ( 0.0000, 0.0000, 0.0000) 40 O -0.001094 6.167490 25.837049 ( 0.0000, 0.0000, 0.0000) 41 O 4.441312 7.730816 24.754785 ( 0.0000, 0.0000, 0.0000) 42 O 1.943536 7.733091 24.749258 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001560 0.003308 21.440156 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196427 1.545995 21.477258 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192888 -0.033669 24.867179 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003327 1.667478 24.598509 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002362 3.099662 21.402497 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195150 4.640218 21.448436 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194575 3.174361 25.029591 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002617 6.228705 21.416416 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196167 7.818172 21.464121 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005232 7.585747 24.678344 ( 0.0000, 0.0000, 0.0000) 68 O 3.184444 3.073603 26.706372 ( 0.0000, 0.0000, 0.0000) 69 O 3.191645 0.092653 26.575961 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194290 6.197103 24.524225 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002528 4.612694 24.667403 ( 0.0000, 0.0000, 1.1000) 72 O 1.953882 1.595532 24.695555 ( 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 12:02:22 -1.59 +inf -517.779629 4 1 -0.0014 iter: 2 12:03:25 -1.89 -2.00 -535.916529 3 1 -0.0008 iter: 3 12:04:27 -2.20 -1.44 -516.419454 4 1 -0.0012 iter: 4 12:05:29 -3.14 -2.20 -515.917838 3 1 -0.0018 iter: 5 12:06:31 -3.44 -2.42 -515.682900 3 1 -0.0021 iter: 6 12:07:33 -3.92 -2.77 -515.660592 2 1 -0.0023 iter: 7 12:08:35 -4.30 -2.82 -515.660005 3 1 -0.0022 iter: 8 12:09:37 -4.55 -2.85 -515.643658 3 1 -0.0029 iter: 9 12:10:39 -4.59 -2.98 -515.637669 2 1 -0.0019 iter: 10 12:11:42 -4.57 -3.08 -515.634941 3 1 -0.0014 iter: 11 12:12:44 -4.75 -3.12 -515.635450 2 1 -0.0016 iter: 12 12:13:46 -5.01 -3.11 -515.632903 2 1 -0.0018 iter: 13 12:14:48 -4.95 -3.22 -515.633561 2 1 -0.0019 iter: 14 12:15:50 -4.98 -3.17 -515.632423 2 1 -0.0021 iter: 15 12:16:52 -5.12 -3.24 -515.633097 2 1 -0.0023 iter: 16 12:17:54 -5.06 -3.22 -515.631138 3 1 -0.0027 iter: 17 12:18:56 -5.24 -3.36 -515.630900 2 1 -0.0028 iter: 18 12:19:59 -5.06 -3.44 -515.630519 2 1 -0.0034 iter: 19 12:21:01 -5.07 -3.56 -515.630690 2 1 -0.0023 iter: 20 12:22:03 -5.27 -3.59 -515.630587 2 1 -0.0027 iter: 21 12:23:05 -5.69 -3.59 -515.630651 2 1 -0.0018 iter: 22 12:24:07 -5.81 -3.64 -515.630481 2 1 -0.0015 iter: 23 12:25:09 -5.83 -3.70 -515.630549 2 1 -0.0016 iter: 24 12:26:11 -6.17 -3.70 -515.630416 2 1 -0.0012 iter: 25 12:27:13 -6.58 -3.74 -515.630534 2 1 -0.0013 iter: 26 12:28:15 -6.59 -3.72 -515.630454 2 1 -0.0013 iter: 27 12:29:17 -6.44 -3.77 -515.630486 2 1 -0.0014 iter: 28 12:30:19 -6.53 -3.78 -515.630369 2 1 -0.0011 iter: 29 12:31:21 -6.77 -3.83 -515.630458 2 1 -0.0011 iter: 30 12:32:24 -6.42 -3.82 -515.630344 2 1 -0.0012 iter: 31 12:33:26 -6.14 -3.90 -515.630334 2 1 -0.0014 iter: 32 12:34:28 -6.06 -3.94 -515.630274 2 1 -0.0009 iter: 33 12:35:30 -6.37 -3.85 -515.630323 2 1 -0.0011 iter: 34 12:36:32 -6.33 -3.96 -515.630241 2 1 -0.0007 iter: 35 12:37:34 -6.06 -3.97 -515.630229 2 1 -0.0007 iter: 36 12:38:36 -6.27 -3.95 -515.630215 2 1 -0.0007 iter: 37 12:39:38 -6.58 -3.89 -515.630541 2 1 -0.0008 iter: 38 12:40:40 -6.34 -3.84 -515.630186 2 1 -0.0009 iter: 39 12:41:42 -6.63 -3.99 -515.630177 2 1 -0.0009 iter: 40 12:42:45 -6.62 -4.00 -515.630149 2 1 -0.0009 Converged after 40 iterations. Dipole moment: (-54.488424, -49.295061, -0.221529) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000741) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, 0.000011) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000008) 9 O ( 0.000000, 0.000000, 0.000010) 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, -0.000001) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000011) 22 O ( 0.000000, 0.000000, 0.000007) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000080) 26 O ( 0.000000, 0.000000, -0.000008) 27 O ( 0.000000, 0.000000, -0.000008) 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, 0.000003) 33 O ( 0.000000, 0.000000, 0.000004) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000012) 37 O ( 0.000000, 0.000000, -0.000011) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000156) 41 O ( 0.000000, 0.000000, 0.000005) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000005) 45 O ( 0.000000, 0.000000, 0.000022) 46 Ru ( 0.000000, 0.000000, -0.000062) 47 Ru ( 0.000000, 0.000000, -0.000040) 48 Ru ( 0.000000, 0.000000, -0.000043) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, -0.000045) 51 Ru ( 0.000000, 0.000000, 0.000123) 52 Ru ( 0.000000, 0.000000, -0.000062) 53 Ru ( 0.000000, 0.000000, -0.000270) 54 Ru ( 0.000000, 0.000000, 0.000000) 55 Ru ( 0.000000, 0.000000, 0.000085) 56 Ru ( 0.000000, 0.000000, -0.000007) 57 Ru ( 0.000000, 0.000000, -0.000011) 58 Ru ( 0.000000, 0.000000, 0.000016) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, 0.000011) 61 Ru ( 0.000000, 0.000000, 0.000051) 62 Ru ( 0.000000, 0.000000, 0.000072) 63 Ru ( 0.000000, 0.000000, 0.000013) 64 Ru ( 0.000000, 0.000000, 0.000009) 65 Ru ( 0.000000, 0.000000, -0.000006) 66 Ru ( 0.000000, 0.000000, 0.000145) 67 Ru ( 0.000000, 0.000000, -0.000323) 68 O ( 0.000000, 0.000000, 0.000004) 69 O ( 0.000000, 0.000000, -0.000067) 70 Ni ( 0.000000, 0.000000, -0.000280) 71 Ni ( 0.000000, 0.000000, 0.000268) 72 O ( 0.000000, 0.000000, -0.000005) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.925410 Potential: -537.822201 External: +0.000000 XC: -380.873461 Entropy (-ST): -0.443552 Local: +23.361878 -------------------------- Free energy: -515.851925 Extrapolated: -515.630149 Dipole-layer corrected work functions: 5.703802, 6.375903 eV Spin contamination: 0.001071 electrons Fermi level: -6.03985 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11053 0.26811 -6.11049 0.26807 0 338 -6.03811 0.16376 -6.03815 0.16382 0 339 -5.98031 0.07770 -5.98035 0.07775 0 340 -5.97229 0.06856 -5.97234 0.06861 1 337 -6.10928 0.26678 -6.10930 0.26681 1 338 -6.06424 0.20653 -6.06431 0.20663 1 339 -6.03352 0.15613 -6.03353 0.15614 1 340 -5.99648 0.09859 -5.99648 0.09859 No gap Forces in eV/Ang: 0 O -0.00071 -0.00533 -0.37577 1 O 0.00042 0.04019 0.51706 2 O -0.46058 0.00944 -0.69410 3 O 0.46087 0.00949 -0.69373 4 O -0.00259 0.00485 0.01699 5 O 0.00133 0.02309 0.38119 6 O 0.01637 -0.00630 -0.04166 7 O -0.01729 -0.00789 -0.04536 8 O -0.00703 -0.03604 0.00502 9 O -0.00182 -0.01703 0.03307 10 O -0.00915 0.02170 0.01600 11 O 0.00767 0.02280 0.01821 12 O -0.02271 0.00186 0.04535 13 O 0.00026 -0.03189 -0.35367 14 O 0.00144 -0.01729 0.57652 15 O -0.44870 0.00122 -0.69517 16 O 0.44838 0.00135 -0.69511 17 O -0.00486 0.01048 0.01111 18 O 0.00025 0.01449 0.29534 19 O -0.03023 0.00811 0.00013 20 O 0.02862 0.00850 -0.00409 21 O -0.01425 -0.00340 0.07372 22 O -0.00691 -0.00250 0.07371 23 O 0.00420 -0.00809 0.00422 24 O -0.00711 -0.00953 -0.00086 25 O -0.00584 0.10864 -0.06761 26 O -0.05521 0.07587 -0.01882 27 O 0.04200 0.04143 -0.00294 28 O 0.00041 0.04555 -0.35183 29 O 0.00111 -0.03273 0.62453 30 O -0.45782 -0.00937 -0.68710 31 O 0.45830 -0.00916 -0.68679 32 O -0.00168 -0.01708 0.00637 33 O 0.00024 -0.00898 0.34481 34 O 0.00109 0.00610 -0.06783 35 O -0.00207 0.00785 -0.07133 36 O -0.00940 -0.00456 0.03610 37 O -0.00256 -0.00901 0.02569 38 O -0.01525 -0.01486 0.00985 39 O 0.01342 -0.01449 0.00840 40 O -0.00758 -0.14072 0.02359 41 O -0.00549 -0.02162 -0.01005 42 O 0.01230 -0.02542 0.00263 43 O 0.00019 0.01303 1.40953 44 O 0.00030 -0.02689 1.38119 45 O 0.00032 0.01669 1.33270 46 Ru -0.00009 0.00054 1.70989 47 Ru -0.00097 0.04716 -2.38990 48 Ru -0.00081 -0.03578 0.21906 49 Ru 0.00151 -0.08669 -0.35259 50 Ru -0.00124 0.00322 0.01738 51 Ru -0.00222 -0.03369 0.02994 52 Ru -0.00377 -0.06801 -0.00998 53 Ru -0.00457 0.25200 0.06567 54 Ru 0.00014 -0.02599 1.67505 55 Ru -0.00094 0.05606 -2.32756 56 Ru -0.00498 0.00317 0.26936 57 Ru 0.00040 0.04663 -0.41162 58 Ru -0.00310 -0.07634 0.01383 59 Ru -0.00338 0.07977 -0.04490 60 Ru -0.00433 0.16563 -0.08168 61 Ru 0.00013 0.02315 1.67208 62 Ru -0.00125 -0.10612 -2.38748 63 Ru -0.00341 0.06879 0.33748 64 Ru 0.00108 0.01347 -0.32687 65 Ru -0.00342 0.05151 -0.00427 66 Ru -0.00190 -0.02339 -0.02184 67 Ru -0.00354 -0.18249 -0.00132 68 O -0.00205 0.00479 -0.00877 69 O 0.00359 -0.02420 0.00056 70 Ni 0.00094 0.06148 0.03065 71 Ni -0.00057 0.04791 -0.13488 72 O 0.02772 -0.00434 0.05182 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196689 -0.004951 20.161446 ( 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 -0.006636 0.005710 23.468170 ( 0.0000, 0.0000, 0.0000) 9 O 3.196766 0.011646 22.808847 ( 0.0000, 0.0000, 0.0000) 10 O 1.245973 1.534406 21.424478 ( 0.0000, 0.0000, 0.0000) 11 O 5.146592 1.533969 21.421945 ( 0.0000, 0.0000, 0.0000) 12 O 4.434829 1.596078 24.704175 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194797 3.106929 20.178789 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.009436 3.128383 23.311666 ( 0.0000, 0.0000, 0.0000) 22 O 3.197964 3.114628 22.679325 ( 0.0000, 0.0000, 0.0000) 23 O 1.242723 4.665140 21.401124 ( 0.0000, 0.0000, 0.0000) 24 O 5.145910 4.665265 21.394532 ( 0.0000, 0.0000, 0.0000) 25 O 0.000693 3.072027 25.798863 ( 0.0000, 0.0000, 0.0000) 26 O 4.401765 4.651999 24.714542 ( 0.0000, 0.0000, 0.0000) 27 O 1.988612 4.653005 24.708085 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195385 6.231344 20.176385 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007930 6.167241 23.339223 ( 0.0000, 0.0000, 0.0000) 37 O 3.196728 6.230636 22.574515 ( 0.0000, 0.0000, 0.0000) 38 O 1.232066 7.791630 21.436806 ( 0.0000, 0.0000, 0.0000) 39 O 5.159621 7.792444 21.433516 ( 0.0000, 0.0000, 0.0000) 40 O -0.001197 6.166683 25.837491 ( 0.0000, 0.0000, 0.0000) 41 O 4.440977 7.731018 24.755091 ( 0.0000, 0.0000, 0.0000) 42 O 1.944045 7.733219 24.749800 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001564 0.003408 21.440655 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196398 1.544958 21.477863 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192811 -0.034851 24.867431 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003386 1.672856 24.599310 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002407 3.097969 21.402436 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195084 4.642277 21.446737 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194479 3.177447 25.028403 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002677 6.229879 21.416464 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196129 7.817697 21.463020 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005279 7.582909 24.677262 ( 0.0000, 0.0000, 0.0000) 68 O 3.184421 3.073624 26.706328 ( 0.0000, 0.0000, 0.0000) 69 O 3.191654 0.092400 26.576240 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194336 6.197956 24.524292 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002488 4.613269 24.665243 ( 0.0000, 0.0000, 1.1000) 72 O 1.954863 1.595485 24.696386 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:45:00 -3.07 +inf -517.076066 3 1 -0.0007 iter: 2 12:46:02 -2.29 -2.07 -533.342521 3 1 -0.0006 iter: 3 12:47:05 -2.45 -1.47 -515.732767 3 1 -0.0010 iter: 4 12:48:07 -3.48 -2.67 -515.664426 3 1 -0.0011 iter: 5 12:49:09 -4.20 -2.96 -515.641849 3 1 -0.0014 iter: 6 12:50:11 -4.64 -3.30 -515.637190 3 1 -0.0014 iter: 7 12:51:13 -5.12 -3.31 -515.635130 2 1 -0.0016 iter: 8 12:52:15 -5.11 -3.52 -515.632903 3 1 -0.0015 iter: 9 12:53:17 -5.35 -3.73 -515.632538 2 1 -0.0018 iter: 10 12:54:19 -6.07 -3.83 -515.632399 2 1 -0.0009 iter: 11 12:55:21 -5.98 -3.78 -515.632267 2 1 -0.0010 iter: 12 12:56:23 -6.27 -3.87 -515.632184 2 1 -0.0010 iter: 13 12:57:25 -6.41 -3.93 -515.632210 2 1 -0.0010 iter: 14 12:58:27 -6.43 -3.99 -515.632110 2 1 -0.0012 iter: 15 12:59:29 -6.79 -3.87 -515.632147 2 1 -0.0012 iter: 16 13:00:31 -6.89 -4.08 -515.632084 2 1 -0.0013 Converged after 16 iterations. Dipole moment: (-54.446761, -49.206939, -0.221219) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001102) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000005) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, 0.000010) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000011) 9 O ( 0.000000, 0.000000, 0.000017) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000004) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000009) 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, -0.000100) 26 O ( 0.000000, 0.000000, -0.000015) 27 O ( 0.000000, 0.000000, -0.000015) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, 0.000004) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, 0.000013) 37 O ( 0.000000, 0.000000, -0.000013) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000152) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000006) 45 O ( 0.000000, 0.000000, 0.000022) 46 Ru ( 0.000000, 0.000000, -0.000042) 47 Ru ( 0.000000, 0.000000, -0.000049) 48 Ru ( 0.000000, 0.000000, -0.000027) 49 Ru ( 0.000000, 0.000000, -0.000007) 50 Ru ( 0.000000, 0.000000, -0.000027) 51 Ru ( 0.000000, 0.000000, 0.000115) 52 Ru ( 0.000000, 0.000000, -0.000101) 53 Ru ( 0.000000, 0.000000, -0.000324) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, 0.000096) 56 Ru ( 0.000000, 0.000000, -0.000007) 57 Ru ( 0.000000, 0.000000, -0.000005) 58 Ru ( 0.000000, 0.000000, 0.000012) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000070) 63 Ru ( 0.000000, 0.000000, -0.000010) 64 Ru ( 0.000000, 0.000000, 0.000006) 65 Ru ( 0.000000, 0.000000, -0.000014) 66 Ru ( 0.000000, 0.000000, 0.000147) 67 Ru ( 0.000000, 0.000000, -0.000292) 68 O ( 0.000000, 0.000000, 0.000009) 69 O ( 0.000000, 0.000000, -0.000088) 70 Ni ( 0.000000, 0.000000, -0.000430) 71 Ni ( 0.000000, 0.000000, 0.000241) 72 O ( 0.000000, 0.000000, -0.000004) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +380.292144 Potential: -538.134609 External: +0.000000 XC: -380.938673 Entropy (-ST): -0.443812 Local: +23.370960 -------------------------- Free energy: -515.853990 Extrapolated: -515.632084 Dipole-layer corrected work functions: 5.701335, 6.372496 eV Spin contamination: 0.000967 electrons Fermi level: -6.03692 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10883 0.26939 -6.10879 0.26936 0 338 -6.03472 0.16301 -6.03477 0.16310 0 339 -5.97836 0.07888 -5.97841 0.07895 0 340 -5.96896 0.06813 -5.96902 0.06819 1 337 -6.10692 0.26740 -6.10697 0.26745 1 338 -6.06064 0.20549 -6.06073 0.20563 1 339 -6.03110 0.15698 -6.03112 0.15701 1 340 -5.99432 0.09967 -5.99433 0.09969 No gap Forces in eV/Ang: 0 O -0.00075 -0.00471 -0.37429 1 O 0.00043 0.04034 0.51115 2 O -0.46445 0.00939 -0.69082 3 O 0.46476 0.00943 -0.69046 4 O -0.00239 0.00201 0.01418 5 O 0.00110 0.02088 0.37201 6 O 0.01773 -0.00502 -0.04275 7 O -0.01871 -0.00657 -0.04668 8 O -0.00582 -0.06193 -0.00750 9 O -0.00228 -0.00268 0.02439 10 O -0.01847 0.02416 0.01811 11 O 0.01727 0.02533 0.01897 12 O -0.00146 -0.01256 0.01788 13 O 0.00025 -0.03003 -0.35025 14 O 0.00144 -0.01703 0.56714 15 O -0.45309 0.00111 -0.69135 16 O 0.45274 0.00123 -0.69130 17 O -0.00483 0.01872 0.00381 18 O 0.00039 0.01231 0.30175 19 O -0.02874 0.00671 0.00394 20 O 0.02713 0.00714 -0.00048 21 O -0.01718 -0.02214 0.08453 22 O -0.00736 -0.03118 0.09713 23 O 0.00816 -0.00240 0.01534 24 O -0.01028 -0.00352 0.00899 25 O -0.00755 0.12657 -0.08325 26 O -0.06067 0.08076 -0.00592 27 O 0.03709 0.03542 0.00968 28 O 0.00042 0.04283 -0.34909 29 O 0.00109 -0.03364 0.62086 30 O -0.46202 -0.00913 -0.68385 31 O 0.46251 -0.00891 -0.68355 32 O -0.00201 -0.02903 0.04124 33 O 0.00020 -0.00569 0.34455 34 O -0.00041 0.00622 -0.06033 35 O -0.00061 0.00791 -0.06400 36 O -0.00810 -0.01210 0.07212 37 O -0.00375 -0.01358 0.02380 38 O -0.01155 -0.02153 0.00662 39 O 0.01107 -0.02205 0.00461 40 O -0.00764 -0.16682 0.01284 41 O -0.03078 -0.03665 -0.03181 42 O 0.04239 -0.03829 -0.01742 43 O 0.00021 0.01236 1.43313 44 O 0.00031 -0.02539 1.40275 45 O 0.00036 0.01578 1.35496 46 Ru -0.00008 0.00066 1.71572 47 Ru -0.00099 0.04611 -2.37901 48 Ru -0.00078 -0.03872 0.22193 49 Ru 0.00155 -0.08854 -0.35283 50 Ru -0.00185 -0.00992 0.01293 51 Ru -0.00159 0.02560 0.02277 52 Ru 0.00030 -0.00462 -0.05957 53 Ru -0.00372 -0.02999 0.01610 54 Ru 0.00015 -0.02582 1.67966 55 Ru -0.00092 0.05696 -2.31814 56 Ru -0.00502 0.00388 0.27136 57 Ru 0.00045 0.04473 -0.39584 58 Ru -0.00198 0.04879 0.02652 59 Ru -0.00182 -0.05669 0.04329 60 Ru 0.00046 0.06495 -0.01300 61 Ru 0.00014 0.02314 1.67806 62 Ru -0.00128 -0.10576 -2.37670 63 Ru -0.00334 0.07194 0.33605 64 Ru 0.00111 0.01656 -0.32314 65 Ru -0.00151 -0.04661 -0.00303 66 Ru -0.00085 0.01929 0.03551 67 Ru -0.00140 -0.06193 0.02321 68 O 0.00010 0.00158 -0.04269 69 O 0.00482 -0.01861 0.00083 70 Ni -0.00068 0.04626 0.02481 71 Ni -0.00362 0.06322 -0.10290 72 O 0.00985 -0.01885 0.02407 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196612 -0.004822 20.161856 ( 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 -0.006830 0.003818 23.467943 ( 0.0000, 0.0000, 0.0000) 9 O 3.196704 0.011673 22.809312 ( 0.0000, 0.0000, 0.0000) 10 O 1.245393 1.535289 21.424940 ( 0.0000, 0.0000, 0.0000) 11 O 5.147140 1.534908 21.422451 ( 0.0000, 0.0000, 0.0000) 12 O 4.434385 1.595845 24.705171 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194653 3.107411 20.178743 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.009917 3.127433 23.314316 ( 0.0000, 0.0000, 0.0000) 22 O 3.197747 3.113686 22.682190 ( 0.0000, 0.0000, 0.0000) 23 O 1.243158 4.665056 21.401451 ( 0.0000, 0.0000, 0.0000) 24 O 5.145428 4.665151 21.394679 ( 0.0000, 0.0000, 0.0000) 25 O 0.000482 3.074728 25.796568 ( 0.0000, 0.0000, 0.0000) 26 O 4.400086 4.653723 24.714217 ( 0.0000, 0.0000, 0.0000) 27 O 1.989669 4.653405 24.708236 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195328 6.230407 20.177489 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008188 6.167506 23.341036 ( 0.0000, 0.0000, 0.0000) 37 O 3.196631 6.230197 22.575520 ( 0.0000, 0.0000, 0.0000) 38 O 1.231580 7.790891 21.437004 ( 0.0000, 0.0000, 0.0000) 39 O 5.160095 7.791682 21.433662 ( 0.0000, 0.0000, 0.0000) 40 O -0.001428 6.162229 25.838474 ( 0.0000, 0.0000, 0.0000) 41 O 4.440295 7.730538 24.754455 ( 0.0000, 0.0000, 0.0000) 42 O 1.944976 7.732691 24.749548 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001619 0.003206 21.441054 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196339 1.545265 21.478669 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192785 -0.035784 24.865599 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003533 1.674919 24.600557 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002489 3.098043 21.403153 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195012 4.641737 21.447418 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194439 3.180464 25.026741 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002750 6.229580 21.416236 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196091 7.817896 21.463771 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005361 7.579421 24.678080 ( 0.0000, 0.0000, 0.0000) 68 O 3.184396 3.073675 26.705510 ( 0.0000, 0.0000, 0.0000) 69 O 3.191763 0.091747 26.576287 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194331 6.199777 24.525158 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002573 4.614978 24.661556 ( 0.0000, 0.0000, 1.1000) 72 O 1.955559 1.595120 24.697577 ( 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 13:02:46 -3.27 +inf -515.690416 3 1 -0.0015 iter: 2 13:03:48 -3.41 -2.70 -516.498202 3 1 -0.0012 iter: 3 13:04:51 -3.64 -2.17 -515.637697 3 1 -0.0017 iter: 4 13:05:53 -4.52 -3.39 -515.636486 3 1 -0.0019 iter: 5 13:06:55 -4.93 -3.51 -515.635254 2 1 -0.0011 iter: 6 13:07:57 -5.17 -3.73 -515.634862 3 1 -0.0013 iter: 7 13:08:59 -5.64 -3.90 -515.634903 2 1 -0.0011 iter: 8 13:10:01 -6.08 -3.74 -515.634839 2 1 -0.0009 iter: 9 13:11:03 -6.27 -3.95 -515.634795 2 1 -0.0016 iter: 10 13:12:05 -6.52 -4.04 -515.634773 2 1 -0.0016 Converged after 10 iterations. Dipole moment: (-54.348042, -48.972541, -0.222370) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.001382) 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, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, 0.000012) 5 O ( 0.000000, 0.000000, -0.000004) 6 O ( 0.000000, 0.000000, -0.000001) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000015) 9 O ( 0.000000, 0.000000, 0.000022) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, 0.000002) 14 O ( 0.000000, 0.000000, 0.000004) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000009) 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, -0.000133) 26 O ( 0.000000, 0.000000, -0.000023) 27 O ( 0.000000, 0.000000, -0.000023) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, 0.000003) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, 0.000019) 37 O ( 0.000000, 0.000000, -0.000020) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000168) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, 0.000010) 45 O ( 0.000000, 0.000000, 0.000039) 46 Ru ( 0.000000, 0.000000, -0.000046) 47 Ru ( 0.000000, 0.000000, -0.000092) 48 Ru ( 0.000000, 0.000000, -0.000022) 49 Ru ( 0.000000, 0.000000, -0.000014) 50 Ru ( 0.000000, 0.000000, -0.000006) 51 Ru ( 0.000000, 0.000000, 0.000132) 52 Ru ( 0.000000, 0.000000, -0.000133) 53 Ru ( 0.000000, 0.000000, -0.000421) 54 Ru ( 0.000000, 0.000000, 0.000005) 55 Ru ( 0.000000, 0.000000, 0.000170) 56 Ru ( 0.000000, 0.000000, -0.000006) 57 Ru ( 0.000000, 0.000000, 0.000006) 58 Ru ( 0.000000, 0.000000, 0.000010) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, 0.000127) 63 Ru ( 0.000000, 0.000000, -0.000015) 64 Ru ( 0.000000, 0.000000, 0.000009) 65 Ru ( 0.000000, 0.000000, -0.000024) 66 Ru ( 0.000000, 0.000000, 0.000165) 67 Ru ( 0.000000, 0.000000, -0.000292) 68 O ( 0.000000, 0.000000, 0.000015) 69 O ( 0.000000, 0.000000, -0.000104) 70 Ni ( 0.000000, 0.000000, -0.000640) 71 Ni ( 0.000000, 0.000000, 0.000233) 72 O ( 0.000000, 0.000000, -0.000006) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.992819 Potential: -537.850500 External: +0.000000 XC: -380.930351 Entropy (-ST): -0.443950 Local: +23.375235 -------------------------- Free energy: -515.856748 Extrapolated: -515.634773 Dipole-layer corrected work functions: 5.701153, 6.375803 eV Spin contamination: 0.001259 electrons Fermi level: -6.03848 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11077 0.26979 -6.11070 0.26972 0 338 -6.03602 0.16256 -6.03609 0.16268 0 339 -5.98043 0.07949 -5.98049 0.07958 0 340 -5.97087 0.06850 -5.97093 0.06858 1 337 -6.10858 0.26750 -6.10864 0.26757 1 338 -6.06171 0.20471 -6.06183 0.20489 1 339 -6.03298 0.15751 -6.03300 0.15754 1 340 -5.99614 0.10003 -5.99615 0.10005 No gap Forces in eV/Ang: 0 O -0.00079 -0.00550 -0.37605 1 O 0.00050 0.04041 0.51299 2 O -0.46201 0.00944 -0.69264 3 O 0.46234 0.00947 -0.69226 4 O -0.00333 -0.00342 0.01436 5 O 0.00104 0.02181 0.37144 6 O 0.01790 -0.00492 -0.04136 7 O -0.01897 -0.00653 -0.04554 8 O -0.00876 -0.05964 -0.01546 9 O -0.00335 -0.02393 0.05449 10 O -0.01366 0.02213 0.02666 11 O 0.01180 0.02338 0.02723 12 O 0.04688 -0.02377 0.02539 13 O 0.00023 -0.02890 -0.35267 14 O 0.00152 -0.01744 0.56852 15 O -0.45061 0.00106 -0.69325 16 O 0.45024 0.00118 -0.69316 17 O -0.00704 0.03148 0.01918 18 O 0.00044 0.01296 0.29784 19 O -0.03053 0.00690 0.00263 20 O 0.02880 0.00740 -0.00198 21 O -0.02267 0.02575 0.10471 22 O -0.00986 -0.02626 0.14347 23 O 0.00078 -0.00907 0.02442 24 O -0.00621 -0.01168 0.01623 25 O -0.01108 0.17366 -0.07159 26 O -0.10157 0.13880 -0.01906 27 O 0.06092 0.06770 -0.00445 28 O 0.00040 0.04300 -0.35248 29 O 0.00111 -0.03326 0.62211 30 O -0.45957 -0.00916 -0.68565 31 O 0.46006 -0.00892 -0.68531 32 O -0.00282 -0.03945 0.04290 33 O 0.00031 -0.00626 0.36063 34 O -0.00129 0.00575 -0.05827 35 O 0.00020 0.00747 -0.06202 36 O -0.00910 -0.08043 0.14243 37 O -0.00432 -0.00609 0.01479 38 O -0.01038 -0.01476 0.00945 39 O 0.01093 -0.01629 0.00846 40 O -0.00941 -0.27841 -0.01530 41 O -0.03238 -0.09496 -0.03300 42 O 0.04850 -0.09779 -0.01557 43 O 0.00023 0.01237 1.43170 44 O 0.00031 -0.02505 1.40160 45 O 0.00036 0.01560 1.35352 46 Ru -0.00008 0.00097 1.71511 47 Ru -0.00106 0.04475 -2.37602 48 Ru -0.00112 -0.03833 0.22506 49 Ru 0.00181 -0.08590 -0.35093 50 Ru -0.00022 0.00338 0.02477 51 Ru -0.00191 0.01021 0.01771 52 Ru 0.00279 0.02672 0.03430 53 Ru -0.00134 -0.07534 -0.00721 54 Ru 0.00016 -0.02599 1.68004 55 Ru -0.00093 0.05726 -2.31495 56 Ru -0.00550 0.00600 0.27638 57 Ru 0.00063 0.04201 -0.40135 58 Ru -0.00097 0.01577 -0.01010 59 Ru -0.00224 -0.00982 0.01448 60 Ru -0.00532 -0.02439 0.04658 61 Ru 0.00013 0.02303 1.67788 62 Ru -0.00130 -0.10461 -2.37265 63 Ru -0.00352 0.06801 0.33761 64 Ru 0.00129 0.01642 -0.32314 65 Ru -0.00068 -0.02759 -0.02013 66 Ru -0.00112 -0.01241 0.00766 67 Ru -0.00212 0.03794 0.00789 68 O 0.00112 -0.00082 -0.09057 69 O 0.00703 -0.02661 -0.02381 70 Ni -0.00073 0.03614 0.03806 71 Ni -0.00591 0.03613 -0.03987 72 O -0.03297 -0.02945 0.03278 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.195941 -0.003713 20.164900 ( 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 -0.008541 -0.012679 23.465314 ( 0.0000, 0.0000, 0.0000) 9 O 3.196158 0.012146 22.812625 ( 0.0000, 0.0000, 0.0000) 10 O 1.240235 1.543255 21.428793 ( 0.0000, 0.0000, 0.0000) 11 O 5.152042 1.543427 21.426662 ( 0.0000, 0.0000, 0.0000) 12 O 4.431702 1.593294 24.714135 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.193394 3.111662 20.178060 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.014089 3.119217 23.337425 ( 0.0000, 0.0000, 0.0000) 22 O 3.195890 3.104702 22.708166 ( 0.0000, 0.0000, 0.0000) 23 O 1.247344 4.664312 21.404450 ( 0.0000, 0.0000, 0.0000) 24 O 5.140851 4.664148 21.396129 ( 0.0000, 0.0000, 0.0000) 25 O -0.001388 3.094398 25.778283 ( 0.0000, 0.0000, 0.0000) 26 O 4.385473 4.666808 24.711286 ( 0.0000, 0.0000, 0.0000) 27 O 1.998331 4.654240 24.709194 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194828 6.221656 20.187657 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.010314 6.169371 23.359052 ( 0.0000, 0.0000, 0.0000) 37 O 3.195810 6.226695 22.584757 ( 0.0000, 0.0000, 0.0000) 38 O 1.227271 7.784362 21.438593 ( 0.0000, 0.0000, 0.0000) 39 O 5.164435 7.784845 21.434865 ( 0.0000, 0.0000, 0.0000) 40 O -0.003390 6.123272 25.847334 ( 0.0000, 0.0000, 0.0000) 41 O 4.434189 7.726438 24.749716 ( 0.0000, 0.0000, 0.0000) 42 O 1.953188 7.728246 24.747980 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002025 0.001860 21.444740 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195834 1.547829 21.485267 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192704 -0.042371 24.852234 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004744 1.689375 24.610376 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003157 3.097496 21.407753 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194411 4.637844 21.452931 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193879 3.201531 25.013962 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003339 6.227798 21.413313 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195763 7.818700 21.469792 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.006106 7.553962 24.685129 ( 0.0000, 0.0000, 0.0000) 68 O 3.184240 3.073813 26.697043 ( 0.0000, 0.0000, 0.0000) 69 O 3.192636 0.086053 26.575699 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194289 6.215197 24.532697 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003379 4.627795 24.632877 ( 0.0000, 0.0000, 1.1000) 72 O 1.960725 1.591779 24.708208 ( 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 13:14:20 -1.52 +inf -516.041737 3 1 -0.0019 iter: 2 13:15:22 -2.30 -2.24 -518.234688 3 1 -0.0013 iter: 3 13:16:24 -2.73 -1.96 -515.748117 2 1 -0.0021 iter: 4 13:17:26 -3.55 -2.47 -515.631447 3 1 -0.0020 iter: 5 13:18:28 -3.77 -2.78 -515.614624 2 1 -0.0022 iter: 6 13:19:30 -4.00 -2.83 -515.598705 2 1 -0.0021 iter: 7 13:20:32 -4.20 -3.01 -515.594388 3 1 -0.0020 iter: 8 13:21:34 -4.43 -3.02 -515.596854 3 1 -0.0021 iter: 9 13:22:36 -4.95 -2.97 -515.590375 3 1 -0.0023 iter: 10 13:23:38 -4.87 -3.14 -515.590607 3 1 -0.0026 iter: 11 13:24:40 -4.69 -3.11 -515.588715 2 1 -0.0025 iter: 12 13:25:42 -4.68 -3.18 -515.588600 2 1 -0.0031 iter: 13 13:26:44 -4.48 -3.20 -515.590666 3 1 -0.0010 iter: 14 13:27:46 -4.75 -3.12 -515.586067 2 1 -0.0024 iter: 15 13:28:48 -4.87 -3.43 -515.586122 2 1 -0.0013 iter: 16 13:29:49 -4.71 -3.41 -515.585853 2 1 -0.0031 iter: 17 13:30:51 -5.18 -3.53 -515.585981 2 1 -0.0018 iter: 18 13:31:54 -5.28 -3.46 -515.586977 2 1 -0.0041 iter: 19 13:32:56 -5.46 -3.45 -515.585597 2 1 -0.0034 iter: 20 13:33:58 -5.65 -3.69 -515.585538 2 1 -0.0058 iter: 21 13:34:59 -5.85 -3.69 -515.585254 2 1 -0.0053 iter: 22 13:36:01 -6.15 -3.78 -515.585322 2 1 -0.0076 iter: 23 13:37:04 -6.22 -3.75 -515.585127 2 1 -0.0076 iter: 24 13:38:05 -6.07 -3.83 -515.585069 2 1 -0.0096 iter: 25 13:39:07 -5.93 -3.88 -515.584961 2 1 -0.0102 iter: 26 13:40:09 -6.03 -3.97 -515.585092 2 1 -0.0123 iter: 27 13:41:11 -5.89 -3.85 -515.584827 2 1 -0.0132 iter: 28 13:42:14 -6.10 -4.12 -515.584830 2 1 -0.0163 Converged after 28 iterations. Dipole moment: (-53.497246, -47.009120, -0.227134) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.011294) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000026) 1 O ( 0.000000, 0.000000, -0.000059) 2 O ( 0.000000, 0.000000, -0.000010) 3 O ( 0.000000, 0.000000, -0.000010) 4 O ( 0.000000, 0.000000, 0.000053) 5 O ( 0.000000, 0.000000, -0.000007) 6 O ( 0.000000, 0.000000, -0.000006) 7 O ( 0.000000, 0.000000, -0.000006) 8 O ( 0.000000, 0.000000, 0.000023) 9 O ( 0.000000, 0.000000, 0.000071) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, -0.000014) 13 O ( 0.000000, 0.000000, 0.000004) 14 O ( 0.000000, 0.000000, -0.000076) 15 O ( 0.000000, 0.000000, -0.000010) 16 O ( 0.000000, 0.000000, -0.000010) 17 O ( 0.000000, 0.000000, 0.000013) 18 O ( 0.000000, 0.000000, 0.000014) 19 O ( 0.000000, 0.000000, -0.000004) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, -0.000037) 22 O ( 0.000000, 0.000000, 0.000019) 23 O ( 0.000000, 0.000000, -0.000004) 24 O ( 0.000000, 0.000000, -0.000005) 25 O ( 0.000000, 0.000000, -0.000289) 26 O ( 0.000000, 0.000000, -0.000159) 27 O ( 0.000000, 0.000000, -0.000158) 28 O ( 0.000000, 0.000000, -0.000013) 29 O ( 0.000000, 0.000000, -0.000074) 30 O ( 0.000000, 0.000000, -0.000011) 31 O ( 0.000000, 0.000000, -0.000011) 32 O ( 0.000000, 0.000000, 0.000012) 33 O ( 0.000000, 0.000000, 0.000008) 34 O ( 0.000000, 0.000000, -0.000004) 35 O ( 0.000000, 0.000000, -0.000004) 36 O ( 0.000000, 0.000000, 0.000014) 37 O ( 0.000000, 0.000000, -0.000144) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000311) 41 O ( 0.000000, 0.000000, -0.000038) 42 O ( 0.000000, 0.000000, -0.000035) 43 O ( 0.000000, 0.000000, -0.000366) 44 O ( 0.000000, 0.000000, -0.000147) 45 O ( 0.000000, 0.000000, -0.000142) 46 Ru ( 0.000000, 0.000000, -0.000073) 47 Ru ( 0.000000, 0.000000, -0.001411) 48 Ru ( 0.000000, 0.000000, -0.000020) 49 Ru ( 0.000000, 0.000000, -0.000103) 50 Ru ( 0.000000, 0.000000, 0.000042) 51 Ru ( 0.000000, 0.000000, 0.000466) 52 Ru ( 0.000000, 0.000000, -0.000383) 53 Ru ( 0.000000, 0.000000, -0.000977) 54 Ru ( 0.000000, 0.000000, -0.000028) 55 Ru ( 0.000000, 0.000000, 0.000133) 56 Ru ( 0.000000, 0.000000, -0.000008) 57 Ru ( 0.000000, 0.000000, 0.000054) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000153) 60 Ru ( 0.000000, 0.000000, -0.000094) 61 Ru ( 0.000000, 0.000000, -0.000179) 62 Ru ( 0.000000, 0.000000, -0.001307) 63 Ru ( 0.000000, 0.000000, -0.000054) 64 Ru ( 0.000000, 0.000000, 0.000031) 65 Ru ( 0.000000, 0.000000, -0.000254) 66 Ru ( 0.000000, 0.000000, 0.000620) 67 Ru ( 0.000000, 0.000000, -0.000032) 68 O ( 0.000000, 0.000000, 0.000078) 69 O ( 0.000000, 0.000000, -0.000310) 70 Ni ( 0.000000, 0.000000, -0.004277) 71 Ni ( 0.000000, 0.000000, -0.000150) 72 O ( 0.000000, 0.000000, -0.000014) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +379.041806 Potential: -536.778825 External: +0.000000 XC: -380.976821 Entropy (-ST): -0.444889 Local: +23.351455 -------------------------- Free energy: -515.807275 Extrapolated: -515.584830 Dipole-layer corrected work functions: 5.700920, 6.390026 eV Spin contamination: 0.002751 electrons Fermi level: -6.04547 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.11735 0.26936 -6.11826 0.27030 0 338 -6.04179 0.16052 -6.04210 0.16105 0 339 -5.99036 0.08311 -5.99155 0.08460 0 340 -5.98040 0.07131 -5.98065 0.07159 1 337 -6.11458 0.26644 -6.11578 0.26772 1 338 -6.06568 0.19989 -6.06626 0.20082 1 339 -6.04074 0.15878 -6.04108 0.15934 1 340 -6.00361 0.10070 -6.00450 0.10196 No gap Forces in eV/Ang: 0 O -0.00105 -0.00147 -0.37323 1 O 0.00098 0.04005 0.52984 2 O -0.46034 0.00932 -0.69054 3 O 0.46087 0.00933 -0.69000 4 O 0.00139 0.01889 0.02024 5 O 0.00098 0.02705 0.42355 6 O 0.02111 -0.00292 -0.03974 7 O -0.02326 -0.00511 -0.04547 8 O 0.01868 0.19207 0.23696 9 O -0.00110 -0.02738 -0.09213 10 O 0.09353 -0.16244 0.02574 11 O -0.12627 -0.17953 0.00175 12 O 0.24360 0.07487 -0.04493 13 O 0.00018 -0.02392 -0.35170 14 O 0.00232 -0.01904 0.57258 15 O -0.45143 0.00041 -0.69157 16 O 0.45076 0.00052 -0.69135 17 O 0.00093 -0.07038 0.04808 18 O 0.00096 0.02103 0.34990 19 O -0.03074 0.00958 0.00144 20 O 0.02795 0.01068 -0.00434 21 O 0.03190 0.35093 -0.55888 22 O 0.00471 0.14420 -0.12555 23 O -0.10636 -0.03060 0.05794 24 O 0.07789 -0.02662 0.06466 25 O 0.00319 0.36980 0.25915 26 O 0.27786 0.24636 -0.06545 27 O -0.24823 0.44083 -0.12220 28 O 0.00065 0.03649 -0.35438 29 O 0.00132 -0.03157 0.62847 30 O -0.45811 -0.00839 -0.68220 31 O 0.45883 -0.00797 -0.68174 32 O 0.00973 0.08269 -0.11819 33 O 0.00020 -0.00474 0.34370 34 O -0.00968 -0.00272 -0.04822 35 O 0.00795 -0.00078 -0.05284 36 O 0.01452 -0.20999 -0.56688 37 O 0.00461 0.03481 -0.12862 38 O 0.11226 0.10618 0.00623 39 O -0.12247 0.10980 0.02592 40 O 0.00853 0.10031 -0.19853 41 O 0.29934 -0.11967 0.02894 42 O -0.33594 -0.13400 0.01839 43 O 0.00035 0.01086 1.42067 44 O 0.00024 -0.01936 1.40019 45 O 0.00032 0.01264 1.35063 46 Ru -0.00015 0.00233 1.71183 47 Ru -0.00154 0.03501 -2.37478 48 Ru -0.00323 -0.03759 0.25084 49 Ru 0.00351 -0.09183 -0.32873 50 Ru 0.00459 0.02041 0.06115 51 Ru 0.00060 0.02846 -0.02892 52 Ru 0.03032 0.28169 0.65359 53 Ru 0.02889 -0.69162 -0.14805 54 Ru 0.00014 -0.02368 1.67867 55 Ru -0.00082 0.06103 -2.31600 56 Ru -0.00800 0.02333 0.28223 57 Ru 0.00205 0.02442 -0.37922 58 Ru 0.00732 0.10810 -0.00167 59 Ru 0.00009 -0.00126 0.13813 60 Ru 0.00716 -0.58574 0.32126 61 Ru 0.00013 0.01956 1.67985 62 Ru -0.00159 -0.09861 -2.36540 63 Ru -0.00452 0.03907 0.40911 64 Ru 0.00238 0.03560 -0.31127 65 Ru 0.00673 -0.12259 0.07798 66 Ru 0.00322 -0.19280 -0.05948 67 Ru 0.00738 0.45198 0.25123 68 O 0.01560 0.05330 -0.26072 69 O 0.00295 -0.06485 -0.44955 70 Ni -0.03585 -0.15266 0.01750 71 Ni -0.03266 -0.25902 0.28475 72 O -0.32566 0.10022 -0.05125 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196443 -0.004703 20.163256 ( 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 -0.007255 -0.000213 23.468099 ( 0.0000, 0.0000, 0.0000) 9 O 3.196562 0.011334 22.811043 ( 0.0000, 0.0000, 0.0000) 10 O 1.244527 1.536558 21.426281 ( 0.0000, 0.0000, 0.0000) 11 O 5.147793 1.536204 21.423835 ( 0.0000, 0.0000, 0.0000) 12 O 4.434703 1.595697 24.707198 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194293 3.108801 20.178986 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.010967 3.127268 23.319320 ( 0.0000, 0.0000, 0.0000) 22 O 3.197197 3.112456 22.688714 ( 0.0000, 0.0000, 0.0000) 23 O 1.243608 4.664720 21.402479 ( 0.0000, 0.0000, 0.0000) 24 O 5.144726 4.664735 21.395263 ( 0.0000, 0.0000, 0.0000) 25 O -0.000041 3.085163 25.791577 ( 0.0000, 0.0000, 0.0000) 26 O 4.396044 4.660877 24.712921 ( 0.0000, 0.0000, 0.0000) 27 O 1.992468 4.658201 24.707890 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195217 6.228457 20.179518 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008802 6.166468 23.343282 ( 0.0000, 0.0000, 0.0000) 37 O 3.196400 6.229069 22.576691 ( 0.0000, 0.0000, 0.0000) 38 O 1.230872 7.789746 21.437549 ( 0.0000, 0.0000, 0.0000) 39 O 5.160686 7.790527 21.434131 ( 0.0000, 0.0000, 0.0000) 40 O -0.001977 6.149954 25.839509 ( 0.0000, 0.0000, 0.0000) 41 O 4.439971 7.727827 24.752353 ( 0.0000, 0.0000, 0.0000) 42 O 1.945775 7.729793 24.748345 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001754 0.002762 21.441999 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196199 1.546387 21.480394 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192802 -0.037165 24.862950 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003792 1.676889 24.603228 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002662 3.099119 21.405217 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194854 4.639923 21.450124 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194415 3.185986 25.023824 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002898 6.228047 21.416035 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196018 7.817909 21.465880 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005523 7.572269 24.681454 ( 0.0000, 0.0000, 0.0000) 68 O 3.184369 3.074108 26.702916 ( 0.0000, 0.0000, 0.0000) 69 O 3.192110 0.089912 26.575153 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194181 6.203538 24.527686 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002906 4.618712 24.653637 ( 0.0000, 0.0000, 1.1000) 72 O 1.955432 1.594565 24.700067 ( 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 13:44:30 -1.75 +inf -516.705894 3 1 -0.0163 iter: 2 13:45:32 -2.05 -2.08 -530.782552 2 1 -0.0085 iter: 3 13:46:34 -2.40 -1.55 -515.822005 4 1 -0.0210 iter: 4 13:47:37 -3.12 -2.47 -515.718786 3 1 -0.0255 iter: 5 13:48:39 -3.31 -2.64 -515.659215 3 1 -0.0262 iter: 6 13:49:41 -4.17 -2.93 -515.664566 3 1 -0.0334 iter: 7 13:50:43 -3.97 -2.87 -515.659059 3 1 -0.0228 iter: 8 13:51:45 -4.26 -2.88 -515.645879 3 1 -0.0351 iter: 9 13:52:47 -4.58 -3.13 -515.643649 2 1 +0.0000 iter: 10 13:53:49 -4.80 -3.21 -515.642119 2 1 -0.0072 iter: 11 13:54:51 -4.85 -3.30 -515.641439 2 1 -0.0028 iter: 12 13:55:53 -5.06 -3.30 -515.643624 3 1 -0.0119 iter: 13 13:56:55 -4.99 -3.18 -515.640299 2 1 +0.0009 iter: 14 13:57:57 -4.96 -3.43 -515.640204 2 1 -0.0071 iter: 15 13:58:59 -4.83 -3.43 -515.639568 2 1 +0.0130 iter: 16 14:00:01 -4.99 -3.56 -515.640399 2 1 +0.0108 iter: 17 14:01:03 -5.24 -3.43 -515.639305 2 1 +0.0228 iter: 18 14:02:05 -5.40 -3.61 -515.639319 2 1 +0.0259 iter: 19 14:03:07 -5.35 -3.66 -515.639177 2 1 +0.0268 iter: 20 14:04:09 -5.68 -3.70 -515.639352 2 1 +0.0371 iter: 21 14:05:11 -5.98 -3.68 -515.639136 2 1 +0.0248 iter: 22 14:06:13 -6.16 -3.71 -515.639152 2 1 +0.0433 iter: 23 14:07:15 -6.00 -3.78 -515.639104 2 1 +0.0131 iter: 24 14:08:17 -6.21 -3.78 -515.639122 2 1 +0.0355 iter: 25 14:09:19 -6.19 -3.83 -515.639124 2 1 -0.0108 iter: 26 14:10:21 -6.20 -3.80 -515.639129 2 1 +0.0087 iter: 27 14:11:24 -6.06 -3.89 -515.639114 2 1 -0.0413 iter: 28 14:12:26 -5.98 -3.88 -515.639253 2 1 -0.0278 iter: 29 14:13:28 -6.04 -3.96 -515.639104 2 1 -0.0726 iter: 30 14:14:30 -5.95 -3.95 -515.639403 2 1 -0.0641 iter: 31 14:15:32 -5.83 -4.08 -515.639181 2 1 -0.1074 iter: 32 14:16:34 -5.80 -4.07 -515.639812 2 1 -0.1024 iter: 33 14:17:36 -5.99 -4.06 -515.639480 2 1 -0.1525 iter: 34 14:18:38 -5.79 -4.06 -515.640612 2 1 -0.1419 iter: 35 14:19:40 -5.98 -4.09 -515.640355 2 1 -0.2123 iter: 36 14:20:42 -5.62 -4.11 -515.642241 2 1 -0.1749 iter: 37 14:21:44 -5.85 -4.11 -515.642491 2 1 -0.2793 iter: 38 14:22:46 -5.49 -4.12 -515.644876 2 1 -0.1765 iter: 39 14:23:48 -5.57 -4.10 -515.646875 2 1 -0.3154 iter: 40 14:24:50 -5.45 -4.08 -515.647761 2 1 -0.1195 iter: 41 14:25:52 -5.43 -4.08 -515.652819 2 1 -0.2902 iter: 42 14:26:54 -5.28 -3.94 -515.650378 2 1 -0.0104 iter: 43 14:27:56 -5.16 -3.96 -515.659590 2 1 -0.2123 iter: 44 14:28:58 -5.04 -3.92 -515.655577 2 1 +0.1030 iter: 45 14:30:00 -4.92 -3.56 -515.667680 2 1 -0.0868 iter: 46 14:31:02 -4.70 -3.87 -515.655951 2 1 +0.3227 iter: 47 14:32:04 -4.50 -3.87 -515.678774 2 1 +0.0232 iter: 48 14:33:07 -4.88 -3.71 -515.673976 2 1 +0.3509 iter: 49 14:34:09 -4.44 -3.63 -515.701157 2 1 -0.0513 iter: 50 14:35:10 -4.82 -3.51 -515.703670 2 1 +0.2505 iter: 51 14:36:13 -4.55 -3.57 -515.726357 2 1 -0.0749 iter: 52 14:37:15 -4.61 -3.24 -515.737767 2 1 +0.0937 iter: 53 14:38:17 -3.98 -3.39 -515.702451 3 1 -0.8214 iter: 54 14:39:19 -4.21 -3.46 -515.733872 2 1 -0.4994 iter: 55 14:40:21 -4.53 -3.45 -515.729640 2 1 -0.9447 iter: 56 14:41:22 -4.33 -3.25 -515.764838 2 1 -0.6045 iter: 57 14:42:24 -4.55 -3.11 -515.753771 2 1 -0.9788 iter: 58 14:43:26 -4.31 -3.19 -515.783017 3 1 -1.1677 iter: 59 14:44:28 -4.09 -2.99 -515.799146 3 1 -1.2490 iter: 60 14:45:30 -3.96 -2.93 -515.804414 3 1 -1.3116 iter: 61 14:46:32 -4.42 -3.05 -515.797718 2 1 -1.3139 iter: 62 14:47:34 -4.64 -3.23 -515.811586 3 1 -1.3358 iter: 63 14:48:36 -4.32 -3.05 -515.810250 2 1 -1.3830 iter: 64 14:49:38 -4.88 -3.14 -515.807630 2 1 -1.2982 iter: 65 14:50:40 -4.57 -3.04 -515.811221 3 1 -1.2291 iter: 66 14:51:43 -4.56 -2.95 -515.803536 3 1 -1.2741 iter: 67 14:52:45 -4.62 -3.26 -515.801701 2 1 -1.2281 iter: 68 14:53:47 -4.37 -3.29 -515.808078 2 1 -1.0977 iter: 69 14:54:49 -4.57 -3.35 -515.815411 3 1 -1.2094 iter: 70 14:55:51 -5.19 -3.24 -515.808241 2 1 -1.0586 iter: 71 14:56:53 -4.83 -3.41 -515.806556 2 1 -0.8208 iter: 72 14:57:55 -4.78 -3.46 -515.810960 2 1 -0.7339 iter: 73 14:58:57 -4.70 -3.47 -515.817605 2 1 -0.6705 iter: 74 14:59:59 -4.60 -3.35 -515.825064 3 1 -0.6027 iter: 75 15:01:01 -4.72 -3.30 -515.814749 2 1 -0.7358 iter: 76 15:02:03 -4.71 -3.42 -515.825210 3 1 -0.6522 iter: 77 15:03:05 -4.86 -3.30 -515.816366 2 1 -0.7593 iter: 78 15:04:07 -5.36 -3.38 -515.818558 2 1 -0.8272 iter: 79 15:05:09 -5.56 -3.40 -515.819638 3 1 -0.6988 iter: 80 15:06:11 -5.34 -3.33 -515.823170 2 1 -0.7701 iter: 81 15:07:13 -5.18 -3.35 -515.828288 2 1 -0.7220 iter: 82 15:08:15 -4.91 -3.25 -515.843228 3 1 -0.7930 iter: 83 15:09:17 -4.79 -2.94 -515.826017 3 1 -0.8134 iter: 84 15:10:19 -4.93 -3.44 -515.825812 2 1 -0.8490 iter: 85 15:11:21 -4.86 -3.51 -515.830229 2 1 -0.9460 iter: 86 15:12:23 -5.54 -3.52 -515.831349 2 1 -0.9043 iter: 87 15:13:26 -5.37 -3.33 -515.832715 2 1 -0.9482 iter: 88 15:14:28 -5.27 -3.46 -515.828138 2 1 -0.9000 iter: 89 15:15:29 -4.81 -3.58 -515.823953 2 1 -0.7756 iter: 90 15:16:31 -5.12 -3.61 -515.824369 2 1 -0.7264 iter: 91 15:17:34 -5.36 -3.62 -515.826146 2 1 -0.7049 iter: 92 15:18:36 -5.91 -3.62 -515.824952 2 1 -0.7322 iter: 93 15:19:38 -5.33 -3.68 -515.828679 2 1 -0.6733 iter: 94 15:20:40 -5.14 -3.57 -515.824839 2 1 -0.7913 iter: 95 15:21:42 -4.97 -3.68 -515.830102 2 1 -0.6889 iter: 96 15:22:44 -4.99 -3.57 -515.832245 2 1 -0.6865 iter: 97 15:23:46 -4.60 -3.54 -515.823206 2 1 -0.6582 iter: 98 15:24:50 -4.92 -3.61 -515.822841 2 1 -0.5980 iter: 99 15:25:52 -5.27 -3.63 -515.824081 2 1 -0.5325 iter: 100 15:26:54 -5.66 -3.73 -515.823083 2 1 -0.6257 iter: 101 15:27:56 -5.53 -3.61 -515.823652 2 1 -0.6221 iter: 102 15:28:58 -5.98 -3.83 -515.823062 2 1 -0.5971 iter: 103 15:30:00 -5.71 -3.74 -515.824496 2 1 -0.5645 iter: 104 15:31:06 -5.35 -3.87 -515.821261 2 1 -0.6276 iter: 105 15:32:09 -5.07 -3.83 -515.819985 2 1 -0.6912 iter: 106 15:33:11 -5.69 -3.67 -515.821894 2 1 -0.6882 iter: 107 15:34:13 -5.74 -3.67 -515.820010 2 1 -0.6895 iter: 108 15:35:15 -5.55 -3.70 -515.821883 2 1 -0.6893 iter: 109 15:36:17 -5.48 -3.85 -515.819652 2 1 -0.6628 iter: 110 15:37:19 -5.36 -3.81 -515.822873 2 1 -0.6832 iter: 111 15:38:21 -4.91 -3.75 -515.818985 2 1 -0.5864 iter: 112 15:39:23 -5.51 -3.72 -515.820138 2 1 -0.5428 iter: 113 15:40:25 -5.93 -3.92 -515.820900 2 1 -0.5541 iter: 114 15:41:27 -5.64 -3.52 -515.820639 2 1 -0.5262 iter: 115 15:42:29 -6.20 -4.01 -515.820826 2 1 -0.5285 Converged after 115 iterations. Dipole moment: (-54.124813, -48.445208, -0.229292) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.574611) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001671) 1 O ( 0.000000, 0.000000, -0.016157) 2 O ( 0.000000, 0.000000, -0.002976) 3 O ( 0.000000, 0.000000, -0.002965) 4 O ( 0.000000, 0.000000, 0.029923) 5 O ( 0.000000, 0.000000, 0.007323) 6 O ( 0.000000, 0.000000, -0.001502) 7 O ( 0.000000, 0.000000, -0.001466) 8 O ( 0.000000, 0.000000, -0.027930) 9 O ( 0.000000, 0.000000, -0.003116) 10 O ( 0.000000, 0.000000, -0.001253) 11 O ( 0.000000, 0.000000, -0.001326) 12 O ( 0.000000, 0.000000, 0.001106) 13 O ( 0.000000, 0.000000, 0.001109) 14 O ( 0.000000, 0.000000, -0.013210) 15 O ( 0.000000, 0.000000, 0.004740) 16 O ( 0.000000, 0.000000, 0.004749) 17 O ( 0.000000, 0.000000, 0.015418) 18 O ( 0.000000, 0.000000, -0.000971) 19 O ( 0.000000, 0.000000, 0.002146) 20 O ( 0.000000, 0.000000, 0.002178) 21 O ( 0.000000, 0.000000, -0.013180) 22 O ( 0.000000, 0.000000, 0.011132) 23 O ( 0.000000, 0.000000, -0.002579) 24 O ( 0.000000, 0.000000, -0.002679) 25 O ( 0.000000, 0.000000, 0.111367) 26 O ( 0.000000, 0.000000, -0.040297) 27 O ( 0.000000, 0.000000, -0.040071) 28 O ( 0.000000, 0.000000, 0.001586) 29 O ( 0.000000, 0.000000, -0.011633) 30 O ( 0.000000, 0.000000, 0.001324) 31 O ( 0.000000, 0.000000, 0.001346) 32 O ( 0.000000, 0.000000, 0.012722) 33 O ( 0.000000, 0.000000, -0.002422) 34 O ( 0.000000, 0.000000, 0.000570) 35 O ( 0.000000, 0.000000, 0.000592) 36 O ( 0.000000, 0.000000, -0.004019) 37 O ( 0.000000, 0.000000, -0.040988) 38 O ( 0.000000, 0.000000, -0.001314) 39 O ( 0.000000, 0.000000, -0.001379) 40 O ( 0.000000, 0.000000, 0.157921) 41 O ( 0.000000, 0.000000, -0.014500) 42 O ( 0.000000, 0.000000, -0.014376) 43 O ( 0.000000, 0.000000, 0.003468) 44 O ( 0.000000, 0.000000, -0.061189) 45 O ( 0.000000, 0.000000, -0.130333) 46 Ru ( 0.000000, 0.000000, -0.140331) 47 Ru ( 0.000000, 0.000000, 0.305570) 48 Ru ( 0.000000, 0.000000, -0.007648) 49 Ru ( 0.000000, 0.000000, 0.004604) 50 Ru ( 0.000000, 0.000000, -0.142052) 51 Ru ( 0.000000, 0.000000, 0.166170) 52 Ru ( 0.000000, 0.000000, 0.123466) 53 Ru ( 0.000000, 0.000000, 0.306429) 54 Ru ( 0.000000, 0.000000, 0.026261) 55 Ru ( 0.000000, 0.000000, -0.792490) 56 Ru ( 0.000000, 0.000000, 0.042486) 57 Ru ( 0.000000, 0.000000, 0.020219) 58 Ru ( 0.000000, 0.000000, -0.005662) 59 Ru ( 0.000000, 0.000000, 0.031053) 60 Ru ( 0.000000, 0.000000, -0.001682) 61 Ru ( 0.000000, 0.000000, 0.155987) 62 Ru ( 0.000000, 0.000000, -0.277506) 63 Ru ( 0.000000, 0.000000, 0.069273) 64 Ru ( 0.000000, 0.000000, 0.045617) 65 Ru ( 0.000000, 0.000000, -0.092380) 66 Ru ( 0.000000, 0.000000, 0.246147) 67 Ru ( 0.000000, 0.000000, 0.558003) 68 O ( 0.000000, 0.000000, 0.029263) 69 O ( 0.000000, 0.000000, 0.116524) 70 Ni ( 0.000000, 0.000000, -1.059030) 71 Ni ( 0.000000, 0.000000, -0.304843) 72 O ( 0.000000, 0.000000, 0.001101) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +383.959292 Potential: -540.690346 External: +0.000000 XC: -382.264426 Entropy (-ST): -0.389471 Local: +23.369390 -------------------------- Free energy: -516.015561 Extrapolated: -515.820826 Dipole-layer corrected work functions: 5.667298, 6.362950 eV Spin contamination: 3.129493 electrons Fermi level: -6.01512 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07321 0.25388 -6.13887 0.30745 0 338 -6.01705 0.16988 -6.00498 0.14982 0 339 -5.98009 0.11056 -5.99846 0.13915 0 340 -5.93964 0.06033 -5.94405 0.06481 1 337 -6.06442 0.24275 -6.11603 0.29423 1 338 -6.01913 0.17333 -6.02632 0.18524 1 339 -6.00486 0.14961 -6.01040 0.15879 1 340 -5.92632 0.04826 -5.97920 0.10924 No gap Forces in eV/Ang: 0 O -0.00089 -0.01769 -0.36023 1 O 0.00045 0.01795 0.37905 2 O -0.47743 0.01590 -0.69529 3 O 0.47783 0.01590 -0.69494 4 O -0.00128 0.05448 -0.03630 5 O 0.00088 0.02589 0.39373 6 O 0.00349 -0.00359 -0.06287 7 O -0.00479 -0.00540 -0.06765 8 O -0.00327 0.07749 0.07065 9 O -0.00288 -0.00557 -0.03892 10 O 0.01037 -0.01642 0.01217 11 O -0.01638 -0.01905 0.00979 12 O 0.03027 0.01681 0.01773 13 O 0.00019 -0.01973 -0.35590 14 O 0.00169 0.00046 0.57050 15 O -0.54221 -0.00236 -0.69078 16 O 0.54172 -0.00245 -0.69070 17 O -0.00256 -0.10441 0.03951 18 O 0.00044 0.02012 0.32209 19 O -0.01995 0.00986 -0.00601 20 O 0.01804 0.01058 -0.01104 21 O -0.00620 0.03582 -0.10869 22 O -0.00022 -0.03130 -0.03424 23 O -0.01139 -0.02069 0.03138 24 O -0.00242 -0.02114 0.02896 25 O -0.00685 -0.02747 0.01536 26 O 0.20947 -0.14456 0.04574 27 O -0.21718 -0.10734 0.03401 28 O 0.00049 0.04029 -0.34167 29 O 0.00113 -0.02289 0.58858 30 O -0.43846 -0.01030 -0.68000 31 O 0.43896 -0.01008 -0.67972 32 O 0.00021 0.03433 0.00930 33 O 0.00038 -0.02237 0.33490 34 O -0.00911 0.00209 -0.07544 35 O 0.00781 0.00378 -0.07954 36 O 0.00024 -0.02833 -0.04035 37 O -0.00242 0.03506 0.10608 38 O 0.02537 0.00098 0.00583 39 O -0.02584 -0.00058 0.00777 40 O 0.00318 0.03001 -0.01105 41 O 0.06066 0.11555 0.06207 42 O -0.07332 0.10766 0.06701 43 O 0.00015 -0.00199 1.53669 44 O 0.00024 0.13718 1.43878 45 O 0.00008 -0.12760 1.46805 46 Ru -0.00005 -0.02088 1.69789 47 Ru -0.00088 0.01738 -2.27679 48 Ru -0.00144 -0.02835 0.31115 49 Ru 0.00219 -0.08511 -0.32792 50 Ru -0.00028 0.00681 0.05914 51 Ru -0.00175 -0.03317 0.04645 52 Ru 0.00689 0.03131 0.21330 53 Ru 0.00488 -0.01512 -0.04418 54 Ru 0.00006 -0.02116 1.69018 55 Ru -0.00064 -0.05599 -2.55913 56 Ru -0.00613 0.01120 0.38638 57 Ru 0.00072 0.03130 -0.37992 58 Ru -0.00179 -0.02858 -0.00939 59 Ru -0.00263 0.08537 -0.08820 60 Ru -0.00582 -0.04303 0.10077 61 Ru 0.00011 0.04083 1.68053 62 Ru -0.00105 0.02342 -2.29312 63 Ru -0.00373 0.04798 0.43800 64 Ru 0.00144 0.03370 -0.30755 65 Ru -0.00074 0.02943 0.00333 66 Ru -0.00121 -0.05196 -0.11708 67 Ru 0.00381 0.12103 -0.05919 68 O 0.00622 0.01329 -0.14195 69 O 0.00048 -0.01622 -0.15489 70 Ni -0.00936 0.02097 -0.08350 71 Ni -0.01052 -0.08651 0.00245 72 O -0.04557 0.02435 0.01494 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196577 -0.004060 20.161901 ( 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 -0.006932 0.005824 23.470068 ( 0.0000, 0.0000, 0.0000) 9 O 3.196630 0.010215 22.810990 ( 0.0000, 0.0000, 0.0000) 10 O 1.246056 1.534254 21.425709 ( 0.0000, 0.0000, 0.0000) 11 O 5.146301 1.533701 21.423197 ( 0.0000, 0.0000, 0.0000) 12 O 4.435132 1.596569 24.705013 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194545 3.105873 20.180614 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.010224 3.130184 23.312449 ( 0.0000, 0.0000, 0.0000) 22 O 3.197631 3.114823 22.681121 ( 0.0000, 0.0000, 0.0000) 23 O 1.241842 4.664464 21.402095 ( 0.0000, 0.0000, 0.0000) 24 O 5.146347 4.664504 21.395203 ( 0.0000, 0.0000, 0.0000) 25 O 0.000305 3.082281 25.794995 ( 0.0000, 0.0000, 0.0000) 26 O 4.402521 4.656426 24.714803 ( 0.0000, 0.0000, 0.0000) 27 O 1.987323 4.657060 24.708917 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195312 6.231823 20.176619 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008358 6.164689 23.339351 ( 0.0000, 0.0000, 0.0000) 37 O 3.196525 6.230782 22.576011 ( 0.0000, 0.0000, 0.0000) 38 O 1.232350 7.791513 21.437413 ( 0.0000, 0.0000, 0.0000) 39 O 5.159149 7.792408 21.434039 ( 0.0000, 0.0000, 0.0000) 40 O -0.001486 6.159328 25.836267 ( 0.0000, 0.0000, 0.0000) 41 O 4.441568 7.730031 24.754351 ( 0.0000, 0.0000, 0.0000) 42 O 1.943797 7.731872 24.749896 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001665 0.003213 21.442283 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196301 1.544258 21.479870 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192784 -0.035994 24.869098 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003434 1.677150 24.599920 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002536 3.098536 21.403945 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194933 4.643560 21.445280 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194461 3.183553 25.028783 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002788 6.229200 21.417229 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196061 7.817325 21.461263 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005240 7.579070 24.676050 ( 0.0000, 0.0000, 0.0000) 68 O 3.184473 3.074301 26.703394 ( 0.0000, 0.0000, 0.0000) 69 O 3.191951 0.091361 26.574591 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194161 6.199958 24.523938 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002730 4.615416 24.659543 ( 0.0000, 0.0000, 1.1000) 72 O 1.954266 1.595448 24.697444 ( 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 15:44:44 -2.32 +inf -523.673434 3 1 -1.3155 iter: 2 15:45:46 -1.29 -1.62 -627.086336 36 1 -0.8533 iter: 3 15:46:48 -1.59 -1.18 -517.513205 37 1 -0.8220 iter: 4 15:47:50 -2.26 -2.03 -516.326622 4 1 -0.9152 iter: 5 15:48:52 -2.36 -2.31 -515.888030 3 1 -1.0486 iter: 6 15:49:54 -3.24 -2.56 -515.802088 3 1 -0.9736 iter: 7 15:50:56 -3.68 -2.93 -515.806928 3 1 -1.0896 iter: 8 15:51:58 -3.91 -3.07 -515.798680 2 1 -1.1307 iter: 9 15:53:00 -4.29 -3.08 -515.813897 2 1 -1.2758 iter: 10 15:54:02 -4.76 -3.20 -515.809233 2 1 -1.2576 iter: 11 15:55:05 -4.49 -3.20 -515.801361 2 1 -1.1782 iter: 12 15:56:07 -4.53 -3.33 -515.807094 2 1 -1.1760 iter: 13 15:57:09 -4.20 -3.36 -515.819981 2 1 -1.1582 iter: 14 15:58:11 -3.99 -3.35 -515.835236 3 1 -1.1823 iter: 15 15:59:13 -4.15 -3.23 -515.848503 2 1 -1.2456 iter: 16 16:00:15 -4.75 -3.15 -515.839798 3 1 -1.1856 iter: 17 16:01:17 -4.20 -3.12 -515.858329 2 1 -1.3471 iter: 18 16:02:19 -4.32 -3.14 -515.890934 3 1 -1.3364 iter: 19 16:03:21 -4.33 -2.78 -515.867112 2 1 -1.4283 iter: 20 16:04:23 -4.55 -3.15 -515.867142 2 1 -1.4784 iter: 21 16:05:26 -4.74 -3.16 -515.864826 2 1 -1.4825 iter: 22 16:06:28 -4.62 -3.18 -515.869269 2 1 -1.5186 iter: 23 16:07:30 -4.60 -3.20 -515.873055 2 1 -1.5214 iter: 24 16:08:32 -4.86 -3.16 -515.872472 2 1 -1.5249 iter: 25 16:09:34 -4.74 -3.19 -515.875711 2 1 -1.5399 iter: 26 16:10:36 -4.77 -3.34 -515.868608 2 1 -1.5291 iter: 27 16:11:38 -4.92 -3.41 -515.866039 2 1 -1.5347 iter: 28 16:12:40 -4.93 -3.48 -515.876999 2 1 -1.5448 iter: 29 16:13:43 -4.64 -3.38 -515.862730 2 1 -1.5572 iter: 30 16:14:45 -4.68 -3.57 -515.861731 2 1 -1.6067 iter: 31 16:15:47 -4.76 -3.62 -515.870463 2 1 -1.5392 iter: 32 16:16:49 -4.47 -3.66 -515.881638 2 1 -1.5279 iter: 33 16:17:51 -4.58 -3.66 -515.865214 2 1 -1.5783 iter: 34 16:18:53 -4.42 -3.76 -515.858725 2 1 -1.6435 iter: 35 16:19:54 -3.85 -3.79 -515.840145 3 1 -1.7677 iter: 36 16:20:56 -4.35 -3.46 -515.847760 2 1 -1.7233 iter: 37 16:21:58 -5.05 -3.59 -515.848942 2 1 -1.7250 iter: 38 16:23:00 -5.27 -3.55 -515.850567 2 1 -1.7485 iter: 39 16:24:02 -5.20 -3.61 -515.851216 2 1 -1.7276 iter: 40 16:25:05 -5.22 -3.46 -515.855808 2 1 -1.7851 iter: 41 16:26:07 -4.61 -3.53 -515.845327 2 1 -1.6054 iter: 42 16:27:09 -4.62 -3.48 -515.844354 2 1 -1.5100 iter: 43 16:28:11 -5.13 -3.39 -515.844714 2 1 -1.4569 iter: 44 16:29:13 -5.26 -3.44 -515.846841 2 1 -1.3572 iter: 45 16:30:15 -5.14 -3.39 -515.844462 3 1 -1.4667 iter: 46 16:31:17 -5.19 -3.44 -515.843522 2 1 -1.4457 iter: 47 16:32:19 -5.31 -3.51 -515.844443 2 1 -1.4938 iter: 48 16:33:21 -5.56 -3.64 -515.843317 2 1 -1.4345 iter: 49 16:34:23 -5.34 -3.68 -515.843888 2 1 -1.3735 iter: 50 16:35:25 -5.09 -3.69 -515.845382 2 1 -1.3182 iter: 51 16:36:28 -4.91 -3.66 -515.848049 2 1 -1.2577 iter: 52 16:37:30 -5.52 -3.51 -515.848373 2 1 -1.3000 iter: 53 16:38:32 -5.38 -3.54 -515.847724 2 1 -1.2403 iter: 54 16:39:34 -5.14 -3.58 -515.847470 2 1 -1.2001 iter: 55 16:40:36 -5.12 -3.60 -515.847892 2 1 -1.1617 iter: 56 16:41:38 -5.28 -3.58 -515.848820 2 1 -1.1491 iter: 57 16:42:40 -5.62 -3.54 -515.847268 2 1 -1.1656 iter: 58 16:43:42 -5.75 -3.60 -515.847284 2 1 -1.1695 iter: 59 16:44:45 -6.00 -3.65 -515.847023 2 1 -1.1665 iter: 60 16:45:47 -5.80 -3.70 -515.847084 2 1 -1.1735 iter: 61 16:46:49 -6.03 -3.78 -515.846506 2 1 -1.1491 iter: 62 16:47:51 -6.12 -3.78 -515.846102 2 1 -1.1084 iter: 63 16:48:54 -6.16 -3.78 -515.846069 2 1 -1.0691 iter: 64 16:49:56 -6.09 -3.76 -515.846193 2 1 -1.0490 iter: 65 16:50:58 -6.19 -3.70 -515.845979 2 1 -1.0485 iter: 66 16:52:00 -6.12 -3.81 -515.845910 2 1 -1.0348 iter: 67 16:53:02 -5.93 -3.83 -515.846147 2 1 -1.0166 iter: 68 16:54:05 -6.06 -3.84 -515.846075 2 1 -1.0144 iter: 69 16:55:07 -6.08 -3.89 -515.846273 2 1 -1.0137 iter: 70 16:56:09 -6.09 -3.88 -515.846175 2 1 -1.0185 iter: 71 16:57:11 -6.41 -3.99 -515.846300 2 1 -1.0200 iter: 72 16:58:13 -6.33 -4.02 -515.846259 2 1 -1.0181 Converged after 72 iterations. Dipole moment: (-54.305669, -49.030287, -0.225330) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.017258) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000830) 1 O ( 0.000000, 0.000000, -0.019074) 2 O ( 0.000000, 0.000000, -0.012258) 3 O ( 0.000000, 0.000000, -0.012262) 4 O ( 0.000000, 0.000000, 0.029174) 5 O ( 0.000000, 0.000000, 0.009788) 6 O ( 0.000000, 0.000000, -0.002081) 7 O ( 0.000000, 0.000000, -0.002032) 8 O ( 0.000000, 0.000000, -0.031849) 9 O ( 0.000000, 0.000000, -0.009959) 10 O ( 0.000000, 0.000000, -0.004085) 11 O ( 0.000000, 0.000000, -0.004194) 12 O ( 0.000000, 0.000000, 0.003665) 13 O ( 0.000000, 0.000000, -0.004492) 14 O ( 0.000000, 0.000000, -0.016336) 15 O ( 0.000000, 0.000000, -0.000803) 16 O ( 0.000000, 0.000000, -0.000794) 17 O ( 0.000000, 0.000000, 0.016402) 18 O ( 0.000000, 0.000000, -0.001986) 19 O ( 0.000000, 0.000000, 0.001333) 20 O ( 0.000000, 0.000000, 0.001374) 21 O ( 0.000000, 0.000000, -0.019224) 22 O ( 0.000000, 0.000000, 0.007815) 23 O ( 0.000000, 0.000000, -0.002244) 24 O ( 0.000000, 0.000000, -0.002357) 25 O ( 0.000000, 0.000000, 0.149873) 26 O ( 0.000000, 0.000000, -0.043472) 27 O ( 0.000000, 0.000000, -0.043427) 28 O ( 0.000000, 0.000000, 0.002454) 29 O ( 0.000000, 0.000000, -0.020549) 30 O ( 0.000000, 0.000000, 0.002225) 31 O ( 0.000000, 0.000000, 0.002233) 32 O ( 0.000000, 0.000000, 0.013867) 33 O ( 0.000000, 0.000000, -0.002045) 34 O ( 0.000000, 0.000000, 0.001215) 35 O ( 0.000000, 0.000000, 0.001251) 36 O ( 0.000000, 0.000000, -0.011303) 37 O ( 0.000000, 0.000000, -0.044429) 38 O ( 0.000000, 0.000000, -0.003842) 39 O ( 0.000000, 0.000000, -0.003921) 40 O ( 0.000000, 0.000000, 0.187229) 41 O ( 0.000000, 0.000000, -0.015733) 42 O ( 0.000000, 0.000000, -0.015792) 43 O ( 0.000000, 0.000000, -0.048959) 44 O ( 0.000000, 0.000000, -0.045790) 45 O ( 0.000000, 0.000000, -0.153913) 46 Ru ( 0.000000, 0.000000, -0.132840) 47 Ru ( 0.000000, 0.000000, 0.339926) 48 Ru ( 0.000000, 0.000000, -0.001087) 49 Ru ( 0.000000, 0.000000, 0.028222) 50 Ru ( 0.000000, 0.000000, -0.247058) 51 Ru ( 0.000000, 0.000000, 0.151380) 52 Ru ( 0.000000, 0.000000, 0.174210) 53 Ru ( 0.000000, 0.000000, 0.448973) 54 Ru ( 0.000000, 0.000000, -0.218917) 55 Ru ( 0.000000, 0.000000, -0.626344) 56 Ru ( 0.000000, 0.000000, 0.034927) 57 Ru ( 0.000000, 0.000000, 0.014429) 58 Ru ( 0.000000, 0.000000, 0.000366) 59 Ru ( 0.000000, 0.000000, 0.018455) 60 Ru ( 0.000000, 0.000000, -0.005628) 61 Ru ( 0.000000, 0.000000, 0.227968) 62 Ru ( 0.000000, 0.000000, -0.680324) 63 Ru ( 0.000000, 0.000000, 0.076164) 64 Ru ( 0.000000, 0.000000, 0.057527) 65 Ru ( 0.000000, 0.000000, -0.093848) 66 Ru ( 0.000000, 0.000000, 0.237115) 67 Ru ( 0.000000, 0.000000, 0.643269) 68 O ( 0.000000, 0.000000, 0.028787) 69 O ( 0.000000, 0.000000, 0.149944) 70 Ni ( 0.000000, 0.000000, -1.082494) 71 Ni ( 0.000000, 0.000000, -0.460465) 72 O ( 0.000000, 0.000000, 0.003685) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +386.162127 Potential: -542.433221 External: +0.000000 XC: -382.740548 Entropy (-ST): -0.381185 Local: +23.355976 -------------------------- Free energy: -516.036852 Extrapolated: -515.846259 Dipole-layer corrected work functions: 5.659060, 6.342691 eV Spin contamination: 3.652794 electrons Fermi level: -6.00088 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07114 0.26768 -6.13434 0.31173 0 338 -5.97285 0.12115 -6.00924 0.18057 0 339 -5.96405 0.10792 -6.00160 0.16788 0 340 -5.92148 0.05656 -5.92606 0.06100 1 337 -6.03166 0.21641 -6.11578 0.30291 1 338 -5.98134 0.13452 -6.03111 0.21557 1 339 -5.97417 0.12319 -6.01329 0.18725 1 340 -5.90474 0.04252 -5.96696 0.11222 Gap: 0.020 eV Transition (v -> c): (s=1, k=0, n=339, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00083 -0.02059 -0.37168 1 O 0.00035 0.02262 0.42452 2 O -0.46294 0.01066 -0.69550 3 O 0.46332 0.01073 -0.69517 4 O -0.00157 0.05761 -0.07036 5 O 0.00128 0.02333 0.38995 6 O -0.00330 -0.00493 -0.07651 7 O 0.00207 -0.00664 -0.08084 8 O -0.00354 -0.00782 0.01065 9 O -0.00313 -0.01076 -0.04811 10 O -0.01888 0.02107 0.00707 11 O 0.01773 0.02198 0.00663 12 O -0.04148 0.02610 0.05019 13 O 0.00023 -0.02807 -0.34445 14 O 0.00149 0.00749 0.44212 15 O -0.50776 -0.00482 -0.69038 16 O 0.50733 -0.00491 -0.69030 17 O 0.00123 -0.06431 0.00967 18 O 0.00047 0.02872 0.30888 19 O -0.02904 0.01069 -0.01259 20 O 0.02729 0.01121 -0.01716 21 O -0.01198 -0.05523 -0.01439 22 O -0.00594 -0.05172 0.00032 23 O 0.02786 -0.00401 0.00593 24 O -0.02983 -0.00341 0.00097 25 O -0.00664 -0.15637 0.01938 26 O 0.07653 -0.13263 0.04755 27 O -0.08446 -0.15787 0.04914 28 O 0.00045 0.05102 -0.33743 29 O 0.00107 -0.03997 0.62259 30 O -0.51399 -0.00359 -0.68330 31 O 0.51441 -0.00344 -0.68305 32 O -0.00110 0.00647 0.00468 33 O 0.00039 -0.03085 0.33601 34 O 0.00264 0.00463 -0.07911 35 O -0.00385 0.00635 -0.08293 36 O -0.00430 0.05031 0.01715 37 O -0.00157 0.02190 0.07436 38 O -0.00259 -0.01898 -0.00405 39 O 0.00201 -0.01957 -0.00623 40 O -0.00579 0.03775 0.04358 41 O -0.01843 0.10947 0.05053 42 O 0.01776 0.10455 0.05535 43 O 0.00009 -0.11217 1.51841 44 O 0.00026 0.09220 1.51269 45 O 0.00004 0.02811 1.42321 46 Ru -0.00003 -0.01598 1.71200 47 Ru -0.00082 0.02176 -2.29133 48 Ru -0.00114 -0.03541 0.32703 49 Ru 0.00213 -0.07664 -0.33610 50 Ru -0.00224 -0.01208 0.04863 51 Ru -0.00242 -0.00507 0.05429 52 Ru 0.00313 -0.00798 -0.13134 53 Ru -0.00574 0.12563 0.00286 54 Ru 0.00010 -0.01398 1.66830 55 Ru -0.00057 -0.04616 -2.45778 56 Ru -0.00565 0.00003 0.38911 57 Ru 0.00044 0.02244 -0.38115 58 Ru -0.00478 -0.05454 -0.03397 59 Ru -0.00346 -0.00004 -0.03236 60 Ru -0.00587 0.02991 -0.12058 61 Ru 0.00009 0.02868 1.68468 62 Ru -0.00090 0.01724 -2.53626 63 Ru -0.00352 0.06947 0.42179 64 Ru 0.00136 0.03279 -0.30305 65 Ru -0.00453 0.04632 -0.03596 66 Ru -0.00182 0.00811 -0.01565 67 Ru -0.00243 -0.03336 -0.07049 68 O 0.00096 0.00784 0.03707 69 O -0.00166 0.00057 0.08648 70 Ni 0.00098 0.05579 -0.05670 71 Ni -0.00473 0.00621 -0.06722 72 O 0.04235 0.02955 0.05355 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196552 -0.003026 20.160639 ( 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 -0.006964 0.006801 23.470795 ( 0.0000, 0.0000, 0.0000) 9 O 3.196565 0.009517 22.810583 ( 0.0000, 0.0000, 0.0000) 10 O 1.246029 1.534192 21.425912 ( 0.0000, 0.0000, 0.0000) 11 O 5.146289 1.533618 21.423366 ( 0.0000, 0.0000, 0.0000) 12 O 4.434829 1.596983 24.705528 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194566 3.104390 20.181356 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.010417 3.130287 23.311036 ( 0.0000, 0.0000, 0.0000) 22 O 3.197568 3.114513 22.680452 ( 0.0000, 0.0000, 0.0000) 23 O 1.241768 4.664247 21.402268 ( 0.0000, 0.0000, 0.0000) 24 O 5.146313 4.664286 21.395323 ( 0.0000, 0.0000, 0.0000) 25 O 0.000211 3.080680 25.795587 ( 0.0000, 0.0000, 0.0000) 26 O 4.404478 4.654580 24.715777 ( 0.0000, 0.0000, 0.0000) 27 O 1.985212 4.655040 24.709858 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195301 6.232484 20.176187 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008392 6.164425 23.339501 ( 0.0000, 0.0000, 0.0000) 37 O 3.196500 6.231528 22.577075 ( 0.0000, 0.0000, 0.0000) 38 O 1.232598 7.791539 21.437420 ( 0.0000, 0.0000, 0.0000) 39 O 5.158878 7.792445 21.434027 ( 0.0000, 0.0000, 0.0000) 40 O -0.001545 6.160257 25.835994 ( 0.0000, 0.0000, 0.0000) 41 O 4.441413 7.731375 24.755440 ( 0.0000, 0.0000, 0.0000) 42 O 1.944021 7.733074 24.751126 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001671 0.003196 21.443392 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196273 1.543515 21.480740 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192848 -0.035630 24.869325 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003435 1.679280 24.599127 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002583 3.097418 21.402982 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194869 4.644800 21.443450 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194331 3.183469 25.028520 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002841 6.230101 21.416913 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196031 7.816993 21.459720 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005232 7.580158 24.673598 ( 0.0000, 0.0000, 0.0000) 68 O 3.184526 3.074466 26.703286 ( 0.0000, 0.0000, 0.0000) 69 O 3.191938 0.091450 26.575427 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194165 6.200187 24.522533 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.002799 4.614982 24.659426 ( 0.0000, 0.0000, 1.1000) 72 O 1.954520 1.595894 24.697976 ( 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 17:00:29 -3.41 +inf -516.156742 3 1 -0.9841 iter: 2 17:01:31 -2.95 -2.42 -518.272434 3 1 -1.5222 iter: 3 17:02:33 -3.10 -1.86 -515.879552 3 1 -1.0314 iter: 4 17:03:35 -4.00 -2.97 -515.857094 3 1 -1.0470 iter: 5 17:04:37 -4.40 -3.19 -515.848811 3 1 -1.1029 iter: 6 17:05:39 -4.88 -3.49 -515.848672 2 1 -1.1179 iter: 7 17:06:41 -4.90 -3.60 -515.854195 2 1 -1.2375 iter: 8 17:07:43 -4.63 -3.64 -515.842817 2 1 -0.9011 iter: 9 17:08:46 -5.04 -3.66 -515.844199 2 1 -0.8329 iter: 10 17:09:48 -5.09 -3.59 -515.845560 3 1 -0.7427 iter: 11 17:10:50 -5.76 -3.56 -515.844539 2 1 -0.8193 iter: 12 17:11:52 -5.57 -3.71 -515.845799 2 1 -0.7897 iter: 13 17:12:54 -5.34 -3.78 -515.847326 3 1 -0.7766 iter: 14 17:13:56 -5.58 -3.72 -515.845486 2 1 -0.8080 iter: 15 17:14:58 -5.91 -3.88 -515.845990 2 1 -0.8479 iter: 16 17:16:00 -6.07 -3.80 -515.846475 2 1 -0.8359 iter: 17 17:17:02 -6.15 -3.93 -515.846848 2 1 -0.8762 iter: 18 17:18:05 -5.87 -3.94 -515.847336 2 1 -0.8490 iter: 19 17:19:07 -5.19 -4.02 -515.849552 2 1 -0.8059 iter: 20 17:20:09 -5.73 -3.74 -515.849923 2 1 -0.8267 iter: 21 17:21:11 -5.80 -3.75 -515.850079 2 1 -0.7750 iter: 22 17:22:13 -5.92 -3.67 -515.850745 2 1 -0.7919 iter: 23 17:23:15 -5.72 -3.70 -515.851549 2 1 -0.7738 iter: 24 17:24:17 -5.70 -3.51 -515.850417 2 1 -0.7707 iter: 25 17:25:19 -5.63 -3.72 -515.850241 2 1 -0.7705 iter: 26 17:26:21 -5.66 -3.75 -515.850164 2 1 -0.7763 iter: 27 17:27:24 -6.07 -3.75 -515.850329 2 1 -0.7775 iter: 28 17:28:26 -6.03 -3.72 -515.850147 2 1 -0.7863 iter: 29 17:29:28 -6.06 -3.86 -515.849899 2 1 -0.7816 iter: 30 17:30:30 -6.09 -3.91 -515.849761 2 1 -0.7801 iter: 31 17:31:32 -5.97 -4.04 -515.850063 2 1 -0.7978 iter: 32 17:32:34 -6.15 -4.03 -515.849397 2 1 -0.7591 Converged after 32 iterations. Dipole moment: (-54.277152, -49.160825, -0.225738) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.760309) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003744) 1 O ( 0.000000, 0.000000, -0.018946) 2 O ( 0.000000, 0.000000, -0.007470) 3 O ( 0.000000, 0.000000, -0.007470) 4 O ( 0.000000, 0.000000, 0.029920) 5 O ( 0.000000, 0.000000, 0.008003) 6 O ( 0.000000, 0.000000, -0.001934) 7 O ( 0.000000, 0.000000, -0.001888) 8 O ( 0.000000, 0.000000, -0.031299) 9 O ( 0.000000, 0.000000, -0.009329) 10 O ( 0.000000, 0.000000, -0.003678) 11 O ( 0.000000, 0.000000, -0.003786) 12 O ( 0.000000, 0.000000, 0.003515) 13 O ( 0.000000, 0.000000, -0.001256) 14 O ( 0.000000, 0.000000, -0.015356) 15 O ( 0.000000, 0.000000, 0.005731) 16 O ( 0.000000, 0.000000, 0.005748) 17 O ( 0.000000, 0.000000, 0.016689) 18 O ( 0.000000, 0.000000, -0.003387) 19 O ( 0.000000, 0.000000, 0.001468) 20 O ( 0.000000, 0.000000, 0.001508) 21 O ( 0.000000, 0.000000, -0.017058) 22 O ( 0.000000, 0.000000, 0.008158) 23 O ( 0.000000, 0.000000, -0.002272) 24 O ( 0.000000, 0.000000, -0.002379) 25 O ( 0.000000, 0.000000, 0.148885) 26 O ( 0.000000, 0.000000, -0.044114) 27 O ( 0.000000, 0.000000, -0.044055) 28 O ( 0.000000, 0.000000, 0.007735) 29 O ( 0.000000, 0.000000, -0.021255) 30 O ( 0.000000, 0.000000, 0.008226) 31 O ( 0.000000, 0.000000, 0.008244) 32 O ( 0.000000, 0.000000, 0.014189) 33 O ( 0.000000, 0.000000, -0.003171) 34 O ( 0.000000, 0.000000, 0.001338) 35 O ( 0.000000, 0.000000, 0.001370) 36 O ( 0.000000, 0.000000, -0.010396) 37 O ( 0.000000, 0.000000, -0.044295) 38 O ( 0.000000, 0.000000, -0.003634) 39 O ( 0.000000, 0.000000, -0.003712) 40 O ( 0.000000, 0.000000, 0.189207) 41 O ( 0.000000, 0.000000, -0.015725) 42 O ( 0.000000, 0.000000, -0.015771) 43 O ( 0.000000, 0.000000, -0.050290) 44 O ( 0.000000, 0.000000, -0.045712) 45 O ( 0.000000, 0.000000, -0.158999) 46 Ru ( 0.000000, 0.000000, -0.074070) 47 Ru ( 0.000000, 0.000000, 0.355755) 48 Ru ( 0.000000, 0.000000, 0.002375) 49 Ru ( 0.000000, 0.000000, 0.021634) 50 Ru ( 0.000000, 0.000000, -0.240678) 51 Ru ( 0.000000, 0.000000, 0.156076) 52 Ru ( 0.000000, 0.000000, 0.169775) 53 Ru ( 0.000000, 0.000000, 0.449279) 54 Ru ( 0.000000, 0.000000, -0.151817) 55 Ru ( 0.000000, 0.000000, -0.637436) 56 Ru ( 0.000000, 0.000000, 0.040455) 57 Ru ( 0.000000, 0.000000, 0.012913) 58 Ru ( 0.000000, 0.000000, 0.007635) 59 Ru ( 0.000000, 0.000000, 0.016006) 60 Ru ( 0.000000, 0.000000, -0.003162) 61 Ru ( 0.000000, 0.000000, 0.329462) 62 Ru ( 0.000000, 0.000000, -0.735203) 63 Ru ( 0.000000, 0.000000, 0.082372) 64 Ru ( 0.000000, 0.000000, 0.049871) 65 Ru ( 0.000000, 0.000000, -0.094673) 66 Ru ( 0.000000, 0.000000, 0.243392) 67 Ru ( 0.000000, 0.000000, 0.653062) 68 O ( 0.000000, 0.000000, 0.029882) 69 O ( 0.000000, 0.000000, 0.148712) 70 Ni ( 0.000000, 0.000000, -1.093593) 71 Ni ( 0.000000, 0.000000, -0.463987) 72 O ( 0.000000, 0.000000, 0.003535) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +386.379664 Potential: -542.585559 External: +0.000000 XC: -382.812299 Entropy (-ST): -0.381027 Local: +23.359310 -------------------------- Free energy: -516.039910 Extrapolated: -515.849397 Dipole-layer corrected work functions: 5.660475, 6.345344 eV Spin contamination: 3.839607 electrons Fermi level: -6.00291 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.07753 0.27215 -6.12658 0.30742 0 338 -5.97584 0.12261 -6.01321 0.18377 0 339 -5.96701 0.10927 -6.00104 0.16356 0 340 -5.92791 0.06081 -5.92681 0.05972 1 337 -6.04256 0.22949 -6.11114 0.29901 1 338 -5.99708 0.15696 -6.01658 0.18931 1 339 -5.97974 0.12873 -6.00988 0.17826 1 340 -5.91268 0.04710 -5.96339 0.10404 No gap Forces in eV/Ang: 0 O -0.00086 -0.02122 -0.37783 1 O 0.00036 0.03887 0.43759 2 O -0.47366 0.01560 -0.69511 3 O 0.47404 0.01565 -0.69478 4 O -0.00057 0.05569 -0.07264 5 O 0.00134 0.02459 0.38307 6 O -0.00346 -0.00512 -0.07957 7 O 0.00222 -0.00680 -0.08396 8 O -0.00234 -0.02328 0.01194 9 O -0.00358 -0.00195 -0.04073 10 O -0.02294 0.01940 0.00930 11 O 0.02142 0.02016 0.00869 12 O -0.04170 0.02864 0.03901 13 O 0.00021 -0.02740 -0.34951 14 O 0.00145 -0.00804 0.44715 15 O -0.48509 0.00186 -0.69025 16 O 0.48466 0.00176 -0.69017 17 O 0.00346 -0.05504 0.00903 18 O 0.00048 0.02597 0.31058 19 O -0.02980 0.01128 -0.01030 20 O 0.02803 0.01177 -0.01482 21 O -0.01142 -0.05738 0.00353 22 O -0.00647 -0.06242 0.00305 23 O 0.03526 -0.00060 0.00162 24 O -0.03839 0.00023 -0.00377 25 O -0.00751 -0.13807 -0.00017 26 O 0.10022 -0.14962 0.03662 27 O -0.10972 -0.18377 0.03602 28 O 0.00044 0.05030 -0.32692 29 O 0.00105 -0.04438 0.63932 30 O -0.51879 -0.01427 -0.69147 31 O 0.51921 -0.01410 -0.69121 32 O -0.00113 0.00300 0.01315 33 O 0.00031 -0.02907 0.33329 34 O 0.00615 0.00448 -0.07632 35 O -0.00739 0.00620 -0.08022 36 O -0.00417 0.05573 0.01437 37 O -0.00121 0.02588 0.07366 38 O -0.00497 -0.01895 -0.00447 39 O 0.00344 -0.01939 -0.00745 40 O -0.00707 0.04218 0.02234 41 O -0.00721 0.13041 0.04807 42 O 0.00988 0.12510 0.05336 43 O 0.00009 -0.09760 1.45745 44 O 0.00027 0.07924 1.48831 45 O 0.00005 0.02905 1.37518 46 Ru -0.00004 -0.01327 1.72637 47 Ru -0.00083 -0.00006 -2.29434 48 Ru -0.00117 -0.02931 0.31734 49 Ru 0.00217 -0.08253 -0.33131 50 Ru -0.00248 -0.01481 0.02208 51 Ru -0.00196 0.00374 0.02421 52 Ru 0.00240 -0.00212 -0.09625 53 Ru -0.00497 0.06182 0.02389 54 Ru 0.00011 -0.01954 1.67248 55 Ru -0.00054 -0.01993 -2.45060 56 Ru -0.00546 -0.00997 0.39140 57 Ru 0.00051 0.02531 -0.37871 58 Ru -0.00388 -0.00023 -0.01356 59 Ru -0.00236 -0.04659 0.02052 60 Ru -0.00154 0.01682 -0.09561 61 Ru 0.00009 0.02824 1.66991 62 Ru -0.00088 0.01125 -2.55312 63 Ru -0.00346 0.07589 0.40939 64 Ru 0.00141 0.03432 -0.30528 65 Ru -0.00346 -0.00137 -0.01958 66 Ru -0.00141 0.03720 0.01358 67 Ru -0.00064 -0.05484 -0.00470 68 O 0.00181 0.00776 0.03232 69 O 0.00055 0.00399 0.07040 70 Ni -0.00064 0.04207 -0.04086 71 Ni -0.00562 0.00731 -0.05602 72 O 0.04180 0.03526 0.04368 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196401 0.003268 20.153078 ( 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 -0.007303 0.009851 23.474881 ( 0.0000, 0.0000, 0.0000) 9 O 3.196091 0.005515 22.809534 ( 0.0000, 0.0000, 0.0000) 10 O 1.245251 1.534310 21.427832 ( 0.0000, 0.0000, 0.0000) 11 O 5.146750 1.533607 21.425115 ( 0.0000, 0.0000, 0.0000) 12 O 4.433231 1.599776 24.709104 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194707 3.096633 20.185914 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.011996 3.130777 23.306409 ( 0.0000, 0.0000, 0.0000) 22 O 3.196878 3.111383 22.679357 ( 0.0000, 0.0000, 0.0000) 23 O 1.242211 4.663005 21.403390 ( 0.0000, 0.0000, 0.0000) 24 O 5.145044 4.663013 21.395880 ( 0.0000, 0.0000, 0.0000) 25 O -0.000669 3.075490 25.796275 ( 0.0000, 0.0000, 0.0000) 26 O 4.415666 4.645128 24.720470 ( 0.0000, 0.0000, 0.0000) 27 O 1.972526 4.642764 24.714546 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195174 6.235350 20.174811 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008866 6.162631 23.341841 ( 0.0000, 0.0000, 0.0000) 37 O 3.196283 6.235865 22.583893 ( 0.0000, 0.0000, 0.0000) 38 O 1.233556 7.791261 21.437599 ( 0.0000, 0.0000, 0.0000) 39 O 5.157671 7.792236 21.433984 ( 0.0000, 0.0000, 0.0000) 40 O -0.002237 6.160392 25.833559 ( 0.0000, 0.0000, 0.0000) 41 O 4.441018 7.739841 24.761108 ( 0.0000, 0.0000, 0.0000) 42 O 1.945176 7.740572 24.757977 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001788 0.002782 21.448801 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196059 1.539963 21.484872 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193191 -0.033920 24.870691 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003550 1.690190 24.597080 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002911 3.093569 21.398833 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194484 4.648933 21.436625 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193740 3.184207 25.026169 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003176 6.232745 21.415434 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195838 7.816826 21.453237 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005175 7.582275 24.664134 ( 0.0000, 0.0000, 0.0000) 68 O 3.184858 3.075653 26.702084 ( 0.0000, 0.0000, 0.0000) 69 O 3.192144 0.091523 26.580067 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194071 6.202507 24.516052 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003416 4.613927 24.656502 ( 0.0000, 0.0000, 1.1000) 72 O 1.955874 1.598888 24.701939 ( 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 17:34:50 -2.22 +inf -516.974401 4 1 -0.6522 iter: 2 17:35:53 -2.24 -2.11 -527.069718 3 1 -1.3954 iter: 3 17:36:55 -2.49 -1.55 -515.967129 4 1 -0.8943 iter: 4 17:37:57 -3.41 -2.62 -515.901238 3 1 -0.9351 iter: 5 17:38:59 -3.94 -2.76 -515.844421 2 1 -0.9816 iter: 6 17:40:01 -4.38 -3.06 -515.836708 3 1 -1.0048 iter: 7 17:41:04 -4.43 -3.10 -515.849602 2 1 -1.0421 iter: 8 17:42:06 -3.75 -3.16 -515.869041 2 1 -1.2047 iter: 9 17:43:08 -4.55 -3.12 -515.872233 2 1 -1.2916 iter: 10 17:44:10 -4.70 -3.15 -515.873273 2 1 -1.3041 iter: 11 17:45:12 -4.75 -3.13 -515.873124 2 1 -1.3714 iter: 12 17:46:15 -4.92 -3.20 -515.870736 2 1 -1.3507 iter: 13 17:47:17 -4.90 -3.24 -515.877514 2 1 -1.4130 iter: 14 17:48:19 -5.02 -3.17 -515.876868 2 1 -1.4120 iter: 15 17:49:21 -4.54 -3.30 -515.872971 2 1 -1.4130 iter: 16 17:50:23 -4.90 -3.24 -515.879101 2 1 -1.4190 iter: 17 17:51:25 -5.01 -3.23 -515.882932 2 1 -1.4360 iter: 18 17:52:28 -5.46 -3.28 -515.878833 2 1 -1.4278 iter: 19 17:53:29 -5.03 -3.28 -515.888007 2 1 -1.4523 iter: 20 17:54:31 -5.15 -3.31 -515.882603 2 1 -1.4319 iter: 21 17:55:34 -4.55 -3.27 -515.867697 2 1 -1.3652 iter: 22 17:56:36 -4.80 -3.25 -515.876601 2 1 -1.4006 iter: 23 17:57:38 -5.34 -3.29 -515.877827 2 1 -1.3994 iter: 24 17:58:40 -4.98 -3.30 -515.885828 2 1 -1.4136 iter: 25 17:59:42 -4.56 -3.33 -515.872097 2 1 -1.3978 iter: 26 18:00:44 -3.98 -3.29 -515.860426 3 1 -1.2488 iter: 27 18:01:46 -4.58 -3.11 -515.860856 3 1 -1.3029 iter: 28 18:02:48 -5.26 -3.24 -515.857435 2 1 -1.2574 iter: 29 18:03:51 -5.28 -3.24 -515.860502 2 1 -1.2660 iter: 30 18:04:53 -4.92 -3.22 -515.861795 2 1 -1.2360 iter: 31 18:05:55 -4.65 -3.05 -515.862255 2 1 -1.2807 iter: 32 18:06:58 -4.57 -3.33 -515.870198 2 1 -1.3092 iter: 33 18:08:00 -4.58 -3.36 -515.856302 3 1 -1.2016 iter: 34 18:09:02 -4.37 -3.28 -515.850249 2 1 -1.0721 iter: 35 18:10:04 -5.09 -3.25 -515.852763 2 1 -1.1070 iter: 36 18:11:07 -5.25 -3.34 -515.852568 2 1 -1.1004 iter: 37 18:12:09 -5.86 -3.42 -515.851427 2 1 -1.1045 iter: 38 18:13:11 -5.72 -3.42 -515.851019 2 1 -1.0948 iter: 39 18:14:13 -5.13 -3.40 -515.854788 2 1 -1.1160 iter: 40 18:15:15 -5.41 -3.41 -515.856767 2 1 -1.1244 iter: 41 18:16:18 -5.40 -3.45 -515.855251 2 1 -1.1221 iter: 42 18:17:20 -4.46 -3.47 -515.850818 2 1 -1.0678 iter: 43 18:18:22 -5.06 -3.39 -515.851509 2 1 -1.0614 iter: 44 18:19:24 -5.13 -3.41 -515.853120 2 1 -1.0788 iter: 45 18:20:26 -5.46 -3.43 -515.852598 2 1 -1.0920 iter: 46 18:21:28 -5.44 -3.38 -515.854583 2 1 -1.1380 iter: 47 18:22:30 -5.73 -3.50 -515.853071 2 1 -1.1203 iter: 48 18:23:33 -5.50 -3.51 -515.853139 2 1 -1.1235 iter: 49 18:24:35 -5.37 -3.55 -515.854852 2 1 -1.1655 iter: 50 18:25:38 -5.14 -3.56 -515.852378 2 1 -1.0663 iter: 51 18:26:40 -5.12 -3.44 -515.851394 2 1 -1.0756 iter: 52 18:27:42 -5.86 -3.54 -515.852999 2 1 -1.1177 iter: 53 18:28:45 -5.23 -3.59 -515.848660 2 1 -0.9569 iter: 54 18:29:47 -5.31 -3.49 -515.848474 2 1 -0.9036 iter: 55 18:30:49 -5.82 -3.39 -515.848701 2 1 -0.9102 iter: 56 18:31:51 -5.93 -3.50 -515.849015 2 1 -0.9149 iter: 57 18:32:54 -6.10 -3.44 -515.848570 2 1 -0.9286 iter: 58 18:33:56 -5.77 -3.56 -515.849036 2 1 -0.9524 iter: 59 18:34:58 -5.61 -3.65 -515.848201 2 1 -0.9434 iter: 60 18:36:00 -5.61 -3.66 -515.850205 2 1 -1.0095 iter: 61 18:37:02 -5.17 -3.79 -515.846234 2 1 -0.8625 iter: 62 18:38:05 -5.40 -3.67 -515.846943 2 1 -0.8245 iter: 63 18:39:07 -5.53 -3.51 -515.845778 2 1 -0.7736 iter: 64 18:40:09 -5.51 -3.62 -515.846085 2 1 -0.7879 iter: 65 18:41:11 -5.64 -3.71 -515.845280 2 1 -0.7591 iter: 66 18:42:14 -5.54 -3.60 -515.846728 2 1 -0.8469 iter: 67 18:43:15 -5.81 -3.73 -515.846918 2 1 -0.8619 iter: 68 18:44:18 -5.86 -3.91 -515.845911 2 1 -0.8473 iter: 69 18:45:20 -5.85 -3.76 -515.846156 2 1 -0.8719 iter: 70 18:46:22 -5.43 -3.67 -515.846736 2 1 -0.7983 iter: 71 18:47:24 -5.26 -3.87 -515.847781 3 1 -0.7857 iter: 72 18:48:26 -5.40 -3.69 -515.846597 2 1 -0.8446 iter: 73 18:49:28 -5.40 -3.78 -515.847470 2 1 -0.8353 iter: 74 18:50:30 -5.24 -3.99 -515.848899 3 1 -0.8568 iter: 75 18:51:32 -4.73 -3.82 -515.844749 2 1 -0.7849 iter: 76 18:52:35 -5.22 -3.72 -515.844806 2 1 -0.7860 iter: 77 18:53:37 -5.31 -3.69 -515.845657 2 1 -0.8075 iter: 78 18:54:39 -5.60 -3.59 -515.845385 3 1 -0.8114 iter: 79 18:55:41 -5.68 -3.50 -515.844916 2 1 -0.8426 iter: 80 18:56:44 -5.74 -3.76 -515.845818 2 1 -0.8737 iter: 81 18:57:46 -5.67 -3.77 -515.844190 2 1 -0.8196 iter: 82 18:58:48 -5.43 -3.70 -515.842906 2 1 -0.7680 iter: 83 18:59:50 -5.68 -3.64 -515.844262 2 1 -0.8253 iter: 84 19:00:52 -5.66 -3.79 -515.844748 2 1 -0.8438 iter: 85 19:01:54 -5.74 -3.57 -515.843808 2 1 -0.8317 iter: 86 19:02:56 -5.61 -3.81 -515.843907 2 1 -0.8859 iter: 87 19:03:58 -5.22 -3.79 -515.843934 2 1 -0.7708 iter: 88 19:05:00 -5.24 -3.81 -515.844912 2 1 -0.7653 iter: 89 19:06:02 -5.22 -3.70 -515.843260 2 1 -0.8324 iter: 90 19:07:05 -5.17 -3.72 -515.844886 2 1 -0.8391 iter: 91 19:08:07 -5.41 -3.85 -515.843919 2 1 -0.9043 iter: 92 19:09:09 -4.86 -3.87 -515.847062 3 1 -0.7841 iter: 93 19:10:11 -5.20 -3.63 -515.847243 2 1 -0.8146 iter: 94 19:11:13 -5.25 -3.86 -515.848929 2 1 -0.8612 iter: 95 19:12:15 -5.42 -3.80 -515.846503 2 1 -0.7845 iter: 96 19:13:17 -5.69 -3.89 -515.847557 2 1 -0.7629 iter: 97 19:14:19 -5.81 -3.60 -515.847316 2 1 -0.7888 iter: 98 19:15:21 -6.23 -3.96 -515.846926 2 1 -0.7706 iter: 99 19:16:24 -5.92 -3.97 -515.847182 2 1 -0.7471 iter: 100 19:17:26 -5.44 -3.88 -515.849616 2 1 -0.6944 iter: 101 19:18:28 -5.39 -3.65 -515.847252 2 1 -0.7856 iter: 102 19:19:30 -5.91 -3.93 -515.847466 2 1 -0.7985 iter: 103 19:20:32 -5.53 -4.03 -515.848969 2 1 -0.8345 iter: 104 19:21:35 -5.43 -3.72 -515.846776 2 1 -0.7747 iter: 105 19:22:37 -5.53 -3.83 -515.846385 2 1 -0.7412 iter: 106 19:23:39 -6.15 -4.13 -515.846628 2 1 -0.7298 Converged after 106 iterations. Dipole moment: (-54.000187, -49.679087, -0.230926) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.737080) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006181) 1 O ( 0.000000, 0.000000, -0.018317) 2 O ( 0.000000, 0.000000, -0.008562) 3 O ( 0.000000, 0.000000, -0.008565) 4 O ( 0.000000, 0.000000, 0.031673) 5 O ( 0.000000, 0.000000, 0.009452) 6 O ( 0.000000, 0.000000, -0.002185) 7 O ( 0.000000, 0.000000, -0.002126) 8 O ( 0.000000, 0.000000, -0.032813) 9 O ( 0.000000, 0.000000, -0.006162) 10 O ( 0.000000, 0.000000, -0.004423) 11 O ( 0.000000, 0.000000, -0.004572) 12 O ( 0.000000, 0.000000, 0.004496) 13 O ( 0.000000, 0.000000, -0.003464) 14 O ( 0.000000, 0.000000, -0.014413) 15 O ( 0.000000, 0.000000, 0.001206) 16 O ( 0.000000, 0.000000, 0.001222) 17 O ( 0.000000, 0.000000, 0.016505) 18 O ( 0.000000, 0.000000, -0.003452) 19 O ( 0.000000, 0.000000, 0.001183) 20 O ( 0.000000, 0.000000, 0.001231) 21 O ( 0.000000, 0.000000, -0.017602) 22 O ( 0.000000, 0.000000, 0.008889) 23 O ( 0.000000, 0.000000, -0.001992) 24 O ( 0.000000, 0.000000, -0.002120) 25 O ( 0.000000, 0.000000, 0.158531) 26 O ( 0.000000, 0.000000, -0.047574) 27 O ( 0.000000, 0.000000, -0.047376) 28 O ( 0.000000, 0.000000, 0.005197) 29 O ( 0.000000, 0.000000, -0.018957) 30 O ( 0.000000, 0.000000, 0.007585) 31 O ( 0.000000, 0.000000, 0.007604) 32 O ( 0.000000, 0.000000, 0.013920) 33 O ( 0.000000, 0.000000, -0.003025) 34 O ( 0.000000, 0.000000, 0.001114) 35 O ( 0.000000, 0.000000, 0.001148) 36 O ( 0.000000, 0.000000, -0.012129) 37 O ( 0.000000, 0.000000, -0.049323) 38 O ( 0.000000, 0.000000, -0.004358) 39 O ( 0.000000, 0.000000, -0.004460) 40 O ( 0.000000, 0.000000, 0.197172) 41 O ( 0.000000, 0.000000, -0.014591) 42 O ( 0.000000, 0.000000, -0.014532) 43 O ( 0.000000, 0.000000, -0.045719) 44 O ( 0.000000, 0.000000, -0.033588) 45 O ( 0.000000, 0.000000, -0.152267) 46 Ru ( 0.000000, 0.000000, -0.032680) 47 Ru ( 0.000000, 0.000000, 0.385040) 48 Ru ( 0.000000, 0.000000, -0.005582) 49 Ru ( 0.000000, 0.000000, 0.031588) 50 Ru ( 0.000000, 0.000000, -0.278984) 51 Ru ( 0.000000, 0.000000, 0.191230) 52 Ru ( 0.000000, 0.000000, 0.156442) 53 Ru ( 0.000000, 0.000000, 0.490890) 54 Ru ( 0.000000, 0.000000, -0.224621) 55 Ru ( 0.000000, 0.000000, -0.581094) 56 Ru ( 0.000000, 0.000000, 0.033478) 57 Ru ( 0.000000, 0.000000, 0.015664) 58 Ru ( 0.000000, 0.000000, 0.010181) 59 Ru ( 0.000000, 0.000000, -0.010715) 60 Ru ( 0.000000, 0.000000, 0.001440) 61 Ru ( 0.000000, 0.000000, 0.278097) 62 Ru ( 0.000000, 0.000000, -0.723231) 63 Ru ( 0.000000, 0.000000, 0.072412) 64 Ru ( 0.000000, 0.000000, 0.057793) 65 Ru ( 0.000000, 0.000000, -0.097814) 66 Ru ( 0.000000, 0.000000, 0.260159) 67 Ru ( 0.000000, 0.000000, 0.686809) 68 O ( 0.000000, 0.000000, 0.033276) 69 O ( 0.000000, 0.000000, 0.141731) 70 Ni ( 0.000000, 0.000000, -1.140249) 71 Ni ( 0.000000, 0.000000, -0.488549) 72 O ( 0.000000, 0.000000, 0.004518) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.350825 Potential: -543.363882 External: +0.000000 XC: -383.004068 Entropy (-ST): -0.379954 Local: +23.360473 -------------------------- Free energy: -516.036605 Extrapolated: -515.846628 Dipole-layer corrected work functions: 5.659335, 6.359945 eV Spin contamination: 3.954605 electrons Fermi level: -6.00964 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09179 0.27931 -6.13514 0.30828 0 338 -5.98778 0.13081 -6.01956 0.18314 0 339 -5.97669 0.11366 -6.00391 0.15712 0 340 -5.93062 0.05692 -5.93192 0.05815 1 337 -6.04768 0.22717 -6.11903 0.29972 1 338 -6.00134 0.15287 -6.02685 0.19507 1 339 -5.99002 0.13438 -6.01105 0.16901 1 340 -5.92203 0.04926 -5.97030 0.10429 No gap Forces in eV/Ang: 0 O -0.00101 -0.02315 -0.37596 1 O 0.00044 0.02084 0.44313 2 O -0.46757 0.01407 -0.69165 3 O 0.46803 0.01407 -0.69135 4 O 0.00336 -0.04637 0.06169 5 O 0.00154 0.02179 0.40795 6 O 0.00383 0.00448 -0.08375 7 O -0.00512 0.00293 -0.08827 8 O 0.00717 -0.03313 -0.02911 9 O 0.00014 0.02660 0.02663 10 O -0.01294 -0.01571 0.00091 11 O 0.00934 -0.01649 0.00068 12 O 0.01924 -0.00178 -0.00980 13 O 0.00026 -0.02850 -0.34349 14 O 0.00127 0.01488 0.45796 15 O -0.47493 0.00269 -0.68803 16 O 0.47440 0.00259 -0.68800 17 O 0.01139 0.03973 -0.07362 18 O 0.00044 0.01800 0.27392 19 O -0.03622 0.00533 0.00228 20 O 0.03444 0.00560 -0.00204 21 O 0.00399 -0.02921 0.03347 22 O -0.00361 0.00556 -0.02612 23 O 0.01330 0.01745 -0.03276 24 O -0.02119 0.01920 -0.03410 25 O -0.00428 0.03593 0.03036 26 O -0.13322 -0.01617 -0.02204 27 O 0.14186 0.02469 -0.04439 28 O 0.00053 0.05431 -0.33721 29 O 0.00109 -0.05379 0.60544 30 O -0.52057 -0.01425 -0.68537 31 O 0.52104 -0.01401 -0.68511 32 O 0.00021 -0.02097 0.01092 33 O 0.00001 -0.02221 0.32413 34 O 0.01029 0.00411 -0.07448 35 O -0.01163 0.00588 -0.07877 36 O 0.00042 0.09061 -0.09480 37 O 0.00197 -0.01231 -0.14175 38 O -0.02253 0.00590 -0.00885 39 O 0.01571 0.00775 -0.01355 40 O -0.00684 0.10980 -0.08128 41 O 0.03411 0.02659 -0.01629 42 O -0.05540 0.03036 -0.02682 43 O 0.00015 -0.09731 1.46307 44 O 0.00024 0.07532 1.44673 45 O 0.00002 0.02954 1.37083 46 Ru -0.00007 -0.01578 1.72816 47 Ru -0.00093 0.04147 -2.29845 48 Ru -0.00152 -0.00329 0.27897 49 Ru 0.00238 -0.09731 -0.32106 50 Ru -0.00291 -0.01343 -0.03241 51 Ru -0.00153 0.03151 -0.04795 52 Ru 0.00268 0.05407 0.07120 53 Ru -0.00760 -0.15456 0.03798 54 Ru 0.00010 -0.01605 1.67380 55 Ru -0.00044 -0.03867 -2.41928 56 Ru -0.00468 -0.03505 0.41419 57 Ru 0.00052 0.03168 -0.38499 58 Ru -0.00355 0.11861 0.02966 59 Ru -0.00169 -0.16050 0.18076 60 Ru 0.00485 -0.06167 0.03138 61 Ru 0.00011 0.02926 1.67628 62 Ru -0.00102 -0.00326 -2.53376 63 Ru -0.00352 0.08025 0.36501 64 Ru 0.00164 0.04263 -0.29558 65 Ru -0.00254 -0.12310 0.02120 66 Ru -0.00094 0.10297 0.10744 67 Ru 0.00228 -0.08972 0.18457 68 O 0.00300 0.00182 0.00359 69 O 0.01353 0.01495 -0.08870 70 Ni -0.00451 -0.05847 0.06023 71 Ni -0.00929 -0.02398 0.05379 72 O -0.02493 0.00460 -0.00308 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196473 0.000230 20.156823 ( 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 -0.007165 0.007682 23.472647 ( 0.0000, 0.0000, 0.0000) 9 O 3.196288 0.007458 22.810274 ( 0.0000, 0.0000, 0.0000) 10 O 1.245368 1.534381 21.427099 ( 0.0000, 0.0000, 0.0000) 11 O 5.146739 1.533743 21.424469 ( 0.0000, 0.0000, 0.0000) 12 O 4.434162 1.598525 24.707818 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194689 3.100500 20.183339 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.011384 3.130209 23.309501 ( 0.0000, 0.0000, 0.0000) 22 O 3.197089 3.112504 22.680505 ( 0.0000, 0.0000, 0.0000) 23 O 1.242316 4.663652 21.402770 ( 0.0000, 0.0000, 0.0000) 24 O 5.145239 4.663675 21.395445 ( 0.0000, 0.0000, 0.0000) 25 O -0.000378 3.078290 25.795896 ( 0.0000, 0.0000, 0.0000) 26 O 4.409228 4.649619 24.718139 ( 0.0000, 0.0000, 0.0000) 27 O 1.979532 4.648395 24.712134 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195215 6.233606 20.175777 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008717 6.164017 23.340792 ( 0.0000, 0.0000, 0.0000) 37 O 3.196372 6.233742 22.580118 ( 0.0000, 0.0000, 0.0000) 38 O 1.232846 7.791258 21.437475 ( 0.0000, 0.0000, 0.0000) 39 O 5.158446 7.792203 21.433915 ( 0.0000, 0.0000, 0.0000) 40 O -0.002039 6.159631 25.834403 ( 0.0000, 0.0000, 0.0000) 41 O 4.441316 7.736135 24.758352 ( 0.0000, 0.0000, 0.0000) 42 O 1.944412 7.737312 24.754678 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001771 0.002841 21.446299 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196124 1.541930 21.482922 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193070 -0.034445 24.869813 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003597 1.684545 24.598566 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002816 3.095853 21.400850 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194628 4.645818 21.441178 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193997 3.183611 25.026728 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003066 6.230880 21.415937 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195908 7.817579 21.457181 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005219 7.580227 24.669917 ( 0.0000, 0.0000, 0.0000) 68 O 3.184721 3.075161 26.702577 ( 0.0000, 0.0000, 0.0000) 69 O 3.192171 0.091419 26.577611 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194082 6.201603 24.519574 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003248 4.614508 24.657582 ( 0.0000, 0.0000, 1.1000) 72 O 1.955069 1.597571 24.700577 ( 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 19:25:54 -2.76 +inf -515.882116 3 1 -0.6913 iter: 2 19:26:56 -3.63 -2.89 -515.866214 3 1 -0.6981 iter: 3 19:27:58 -4.03 -3.03 -515.881406 3 1 -0.7090 iter: 4 19:29:00 -4.47 -2.92 -515.854171 3 1 -0.6972 iter: 5 19:30:02 -4.83 -3.31 -515.852530 2 1 -0.7011 iter: 6 19:31:05 -5.23 -3.45 -515.852283 2 1 -0.6962 iter: 7 19:32:07 -5.26 -3.50 -515.854845 2 1 -0.7177 iter: 8 19:33:09 -5.44 -3.32 -515.852030 3 1 -0.7120 iter: 9 19:34:11 -5.74 -3.60 -515.852204 2 1 -0.7261 iter: 10 19:35:13 -5.56 -3.63 -515.852324 2 1 -0.7484 iter: 11 19:36:15 -5.58 -3.71 -515.852796 2 1 -0.7679 iter: 12 19:37:17 -5.87 -3.69 -515.852950 2 1 -0.7867 iter: 13 19:38:19 -6.24 -3.73 -515.852224 2 1 -0.7467 iter: 14 19:39:21 -5.79 -3.76 -515.851485 2 1 -0.6680 iter: 15 19:40:24 -6.23 -3.75 -515.851711 2 1 -0.6756 iter: 16 19:41:26 -6.27 -3.79 -515.851814 2 1 -0.6765 iter: 17 19:42:28 -6.34 -3.68 -515.851851 2 1 -0.6872 iter: 18 19:43:30 -6.30 -3.80 -515.852250 2 1 -0.7131 iter: 19 19:44:31 -5.99 -3.79 -515.851626 2 1 -0.6477 iter: 20 19:45:34 -6.23 -3.83 -515.851734 2 1 -0.6460 iter: 21 19:46:36 -5.48 -3.90 -515.852551 2 1 -0.6394 iter: 22 19:47:38 -6.17 -3.88 -515.852624 2 1 -0.6397 iter: 23 19:48:40 -6.22 -3.87 -515.852932 2 1 -0.6375 iter: 24 19:49:42 -6.24 -3.76 -515.852482 2 1 -0.6473 iter: 25 19:50:45 -6.37 -3.94 -515.852467 2 1 -0.6545 iter: 26 19:51:47 -6.28 -3.97 -515.852294 2 1 -0.6322 iter: 27 19:52:49 -6.70 -4.03 -515.852395 2 1 -0.6301 Converged after 27 iterations. Dipole moment: (-54.089811, -49.382490, -0.227719) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.636023) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006950) 1 O ( 0.000000, 0.000000, -0.017671) 2 O ( 0.000000, 0.000000, -0.006915) 3 O ( 0.000000, 0.000000, -0.006915) 4 O ( 0.000000, 0.000000, 0.030934) 5 O ( 0.000000, 0.000000, 0.008287) 6 O ( 0.000000, 0.000000, -0.001994) 7 O ( 0.000000, 0.000000, -0.001942) 8 O ( 0.000000, 0.000000, -0.032168) 9 O ( 0.000000, 0.000000, -0.008301) 10 O ( 0.000000, 0.000000, -0.004049) 11 O ( 0.000000, 0.000000, -0.004179) 12 O ( 0.000000, 0.000000, 0.003926) 13 O ( 0.000000, 0.000000, -0.002227) 14 O ( 0.000000, 0.000000, -0.014493) 15 O ( 0.000000, 0.000000, 0.004515) 16 O ( 0.000000, 0.000000, 0.004533) 17 O ( 0.000000, 0.000000, 0.016681) 18 O ( 0.000000, 0.000000, -0.003940) 19 O ( 0.000000, 0.000000, 0.001496) 20 O ( 0.000000, 0.000000, 0.001540) 21 O ( 0.000000, 0.000000, -0.016177) 22 O ( 0.000000, 0.000000, 0.008364) 23 O ( 0.000000, 0.000000, -0.002127) 24 O ( 0.000000, 0.000000, -0.002242) 25 O ( 0.000000, 0.000000, 0.154330) 26 O ( 0.000000, 0.000000, -0.045659) 27 O ( 0.000000, 0.000000, -0.045507) 28 O ( 0.000000, 0.000000, 0.008156) 29 O ( 0.000000, 0.000000, -0.019257) 30 O ( 0.000000, 0.000000, 0.010686) 31 O ( 0.000000, 0.000000, 0.010710) 32 O ( 0.000000, 0.000000, 0.014244) 33 O ( 0.000000, 0.000000, -0.003525) 34 O ( 0.000000, 0.000000, 0.001265) 35 O ( 0.000000, 0.000000, 0.001297) 36 O ( 0.000000, 0.000000, -0.010785) 37 O ( 0.000000, 0.000000, -0.046110) 38 O ( 0.000000, 0.000000, -0.004037) 39 O ( 0.000000, 0.000000, -0.004127) 40 O ( 0.000000, 0.000000, 0.192563) 41 O ( 0.000000, 0.000000, -0.015355) 42 O ( 0.000000, 0.000000, -0.015331) 43 O ( 0.000000, 0.000000, -0.042087) 44 O ( 0.000000, 0.000000, -0.040791) 45 O ( 0.000000, 0.000000, -0.157492) 46 Ru ( 0.000000, 0.000000, -0.023526) 47 Ru ( 0.000000, 0.000000, 0.391707) 48 Ru ( 0.000000, 0.000000, 0.000338) 49 Ru ( 0.000000, 0.000000, 0.027474) 50 Ru ( 0.000000, 0.000000, -0.261590) 51 Ru ( 0.000000, 0.000000, 0.169402) 52 Ru ( 0.000000, 0.000000, 0.168242) 53 Ru ( 0.000000, 0.000000, 0.472650) 54 Ru ( 0.000000, 0.000000, -0.190897) 55 Ru ( 0.000000, 0.000000, -0.652441) 56 Ru ( 0.000000, 0.000000, 0.038133) 57 Ru ( 0.000000, 0.000000, 0.014642) 58 Ru ( 0.000000, 0.000000, 0.011721) 59 Ru ( 0.000000, 0.000000, 0.004623) 60 Ru ( 0.000000, 0.000000, -0.001057) 61 Ru ( 0.000000, 0.000000, 0.342048) 62 Ru ( 0.000000, 0.000000, -0.707498) 63 Ru ( 0.000000, 0.000000, 0.081452) 64 Ru ( 0.000000, 0.000000, 0.050035) 65 Ru ( 0.000000, 0.000000, -0.095975) 66 Ru ( 0.000000, 0.000000, 0.253104) 67 Ru ( 0.000000, 0.000000, 0.667419) 68 O ( 0.000000, 0.000000, 0.031511) 69 O ( 0.000000, 0.000000, 0.148781) 70 Ni ( 0.000000, 0.000000, -1.114438) 71 Ni ( 0.000000, 0.000000, -0.475751) 72 O ( 0.000000, 0.000000, 0.003942) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.069929 Potential: -543.156736 External: +0.000000 XC: -382.931058 Entropy (-ST): -0.380856 Local: +23.355897 -------------------------- Free energy: -516.042823 Extrapolated: -515.852395 Dipole-layer corrected work functions: 5.660595, 6.351477 eV Spin contamination: 3.991245 electrons Fermi level: -6.00604 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.08668 0.27793 -6.12831 0.30674 0 338 -5.98344 0.12964 -6.01479 0.18123 0 339 -5.97270 0.11307 -5.99920 0.15528 0 340 -5.93150 0.06127 -5.92906 0.05886 1 337 -6.04827 0.23316 -6.11336 0.29845 1 338 -6.00306 0.16171 -6.01489 0.18138 1 339 -5.98705 0.13540 -6.00715 0.16852 1 340 -5.92044 0.05097 -5.96475 0.10151 No gap Forces in eV/Ang: 0 O -0.00095 -0.02165 -0.37894 1 O 0.00039 0.02272 0.43408 2 O -0.48795 0.01341 -0.69484 3 O 0.48837 0.01343 -0.69453 4 O 0.00265 -0.02880 0.05773 5 O 0.00135 0.02296 0.41077 6 O 0.00057 -0.00013 -0.08173 7 O -0.00182 -0.00173 -0.08612 8 O 0.00190 -0.00629 -0.01503 9 O 0.00011 0.01109 0.00301 10 O -0.00470 -0.00260 -0.00101 11 O 0.00223 -0.00262 -0.00061 12 O 0.00505 -0.00574 0.00313 13 O 0.00023 -0.02834 -0.35229 14 O 0.00133 0.00027 0.46723 15 O -0.48531 0.00835 -0.69198 16 O 0.48484 0.00826 -0.69195 17 O 0.00642 0.01856 -0.04529 18 O 0.00037 0.02481 0.28050 19 O -0.03316 0.00860 -0.00495 20 O 0.03139 0.00894 -0.00936 21 O -0.00251 -0.01692 0.01562 22 O -0.00290 0.01116 -0.01501 23 O 0.00598 0.00784 -0.01634 24 O -0.01112 0.00909 -0.01794 25 O -0.00272 -0.00072 0.01411 26 O -0.07682 -0.00859 -0.01215 27 O 0.07813 -0.00228 -0.03029 28 O 0.00050 0.05194 -0.32573 29 O 0.00108 -0.03949 0.62545 30 O -0.50787 -0.01893 -0.68593 31 O 0.50832 -0.01872 -0.68567 32 O -0.00017 -0.01345 -0.00156 33 O 0.00011 -0.02804 0.32421 34 O 0.00667 0.00408 -0.07752 35 O -0.00798 0.00586 -0.08163 36 O -0.00156 0.05476 -0.05574 37 O 0.00119 -0.01714 -0.08746 38 O -0.01497 0.00017 -0.00600 39 O 0.01086 0.00097 -0.00874 40 O -0.00576 0.06362 -0.03708 41 O 0.02096 0.02078 -0.00327 42 O -0.02935 0.02755 -0.00731 43 O 0.00014 -0.09166 1.46391 44 O 0.00026 0.07854 1.44241 45 O 0.00003 0.02341 1.37705 46 Ru -0.00005 -0.00949 1.72822 47 Ru -0.00088 0.04328 -2.29854 48 Ru -0.00136 -0.01334 0.30646 49 Ru 0.00232 -0.08982 -0.32594 50 Ru -0.00222 -0.00783 0.00477 51 Ru -0.00186 0.00419 0.00060 52 Ru 0.00236 0.02557 -0.00264 53 Ru -0.00443 -0.02587 0.02032 54 Ru 0.00010 -0.02490 1.67509 55 Ru -0.00050 -0.04060 -2.45038 56 Ru -0.00494 -0.02468 0.40712 57 Ru 0.00052 0.02660 -0.38448 58 Ru -0.00343 0.03255 -0.00407 59 Ru -0.00271 -0.05805 0.04834 60 Ru -0.00014 -0.02356 -0.00466 61 Ru 0.00010 0.02946 1.66455 62 Ru -0.00095 -0.00566 -2.52136 63 Ru -0.00359 0.07655 0.40017 64 Ru 0.00158 0.04058 -0.30041 65 Ru -0.00318 -0.03533 -0.00342 66 Ru -0.00158 0.04275 0.02504 67 Ru 0.00055 -0.03236 0.05279 68 O 0.00099 0.00264 0.00503 69 O 0.00628 0.00570 -0.01808 70 Ni -0.00343 -0.01046 0.00296 71 Ni -0.00652 -0.01088 0.00125 72 O -0.00796 -0.00247 0.00786 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196548 -0.001799 20.159749 ( 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 -0.007099 0.006532 23.471238 ( 0.0000, 0.0000, 0.0000) 9 O 3.196399 0.008623 22.810567 ( 0.0000, 0.0000, 0.0000) 10 O 1.245420 1.534489 21.426657 ( 0.0000, 0.0000, 0.0000) 11 O 5.146721 1.533896 21.424085 ( 0.0000, 0.0000, 0.0000) 12 O 4.434752 1.597657 24.707204 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194737 3.102844 20.181436 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.011125 3.129772 23.311398 ( 0.0000, 0.0000, 0.0000) 22 O 3.197171 3.113290 22.681124 ( 0.0000, 0.0000, 0.0000) 23 O 1.242426 4.664062 21.402316 ( 0.0000, 0.0000, 0.0000) 24 O 5.145241 4.664108 21.395069 ( 0.0000, 0.0000, 0.0000) 25 O -0.000245 3.079529 25.795781 ( 0.0000, 0.0000, 0.0000) 26 O 4.404904 4.652047 24.716675 ( 0.0000, 0.0000, 0.0000) 27 O 1.984096 4.651224 24.710376 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195233 6.232435 20.176261 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008665 6.165251 23.339844 ( 0.0000, 0.0000, 0.0000) 37 O 3.196436 6.232274 22.577124 ( 0.0000, 0.0000, 0.0000) 38 O 1.232278 7.791216 21.437335 ( 0.0000, 0.0000, 0.0000) 39 O 5.159016 7.792142 21.433785 ( 0.0000, 0.0000, 0.0000) 40 O -0.002004 6.159681 25.834610 ( 0.0000, 0.0000, 0.0000) 41 O 4.441696 7.734267 24.756853 ( 0.0000, 0.0000, 0.0000) 42 O 1.943758 7.735823 24.752860 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001784 0.002825 21.445186 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196133 1.542911 21.482096 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193041 -0.034458 24.869020 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003655 1.681524 24.599529 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002804 3.097056 21.401633 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194665 4.643936 21.443538 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194101 3.182869 25.026954 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003048 6.229887 21.415978 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195921 7.818169 21.459172 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005246 7.579329 24.673088 ( 0.0000, 0.0000, 0.0000) 68 O 3.184649 3.074907 26.702792 ( 0.0000, 0.0000, 0.0000) 69 O 3.192227 0.091373 26.576354 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194042 6.201230 24.521222 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003233 4.614675 24.658046 ( 0.0000, 0.0000, 1.1000) 72 O 1.954546 1.596713 24.699975 ( 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 19:55:04 -3.10 +inf -516.695119 3 1 -0.5469 iter: 2 19:56:06 -2.49 -2.16 -524.550442 3 1 -1.7046 iter: 3 19:57:08 -2.69 -1.60 -515.890726 3 1 -0.6518 iter: 4 19:58:10 -3.61 -2.83 -515.865871 3 1 -0.6776 iter: 5 19:59:11 -4.13 -3.01 -515.850202 2 1 -0.7404 iter: 6 20:00:14 -4.58 -3.28 -515.845687 3 1 -0.7626 iter: 7 20:01:16 -4.90 -3.40 -515.846406 2 1 -0.7744 iter: 8 20:02:18 -4.82 -3.44 -515.851064 2 1 -0.9378 iter: 9 20:03:20 -4.71 -3.51 -515.843586 2 1 -0.6449 iter: 10 20:04:22 -4.78 -3.58 -515.845840 2 1 -0.5545 iter: 11 20:05:24 -4.78 -3.57 -515.851016 3 1 -0.4450 iter: 12 20:06:26 -5.25 -3.35 -515.846811 3 1 -0.5806 iter: 13 20:07:28 -5.45 -3.71 -515.848712 2 1 -0.5940 iter: 14 20:08:30 -5.10 -3.75 -515.851635 3 1 -0.6513 iter: 15 20:09:32 -5.98 -3.70 -515.850672 2 1 -0.6476 iter: 16 20:10:35 -6.07 -3.81 -515.851029 2 1 -0.6873 iter: 17 20:11:37 -5.53 -3.82 -515.850647 2 1 -0.5295 iter: 18 20:12:39 -5.83 -3.76 -515.851251 2 1 -0.5515 iter: 19 20:13:41 -5.74 -3.70 -515.851733 2 1 -0.5739 iter: 20 20:14:43 -6.16 -3.74 -515.851603 2 1 -0.5610 iter: 21 20:15:45 -5.87 -3.77 -515.852075 2 1 -0.6499 iter: 22 20:16:48 -5.99 -3.79 -515.851859 2 1 -0.5958 iter: 23 20:17:50 -6.00 -3.82 -515.852110 2 1 -0.5765 iter: 24 20:18:52 -6.15 -3.79 -515.852558 2 1 -0.5746 iter: 25 20:19:54 -6.45 -3.68 -515.851939 2 1 -0.5721 iter: 26 20:20:56 -6.17 -3.83 -515.851383 2 1 -0.5609 iter: 27 20:21:58 -6.07 -3.91 -515.851946 2 1 -0.5641 iter: 28 20:23:00 -5.98 -3.86 -515.852304 2 1 -0.5560 iter: 29 20:24:02 -6.29 -3.80 -515.852315 2 1 -0.5443 iter: 30 20:25:05 -6.15 -3.82 -515.852372 2 1 -0.5387 iter: 31 20:26:07 -6.29 -3.77 -515.852147 2 1 -0.5342 iter: 32 20:27:09 -6.07 -3.84 -515.852243 2 1 -0.5147 iter: 33 20:28:11 -6.33 -3.89 -515.851970 2 1 -0.5014 iter: 34 20:29:13 -6.43 -4.08 -515.851979 2 1 -0.4981 Converged after 34 iterations. Dipole moment: (-54.118586, -49.213332, -0.228537) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.516054) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.007617) 1 O ( 0.000000, 0.000000, -0.017244) 2 O ( 0.000000, 0.000000, -0.003996) 3 O ( 0.000000, 0.000000, -0.003993) 4 O ( 0.000000, 0.000000, 0.030535) 5 O ( 0.000000, 0.000000, 0.007217) 6 O ( 0.000000, 0.000000, -0.001837) 7 O ( 0.000000, 0.000000, -0.001788) 8 O ( 0.000000, 0.000000, -0.031470) 9 O ( 0.000000, 0.000000, -0.008755) 10 O ( 0.000000, 0.000000, -0.003653) 11 O ( 0.000000, 0.000000, -0.003772) 12 O ( 0.000000, 0.000000, 0.003644) 13 O ( 0.000000, 0.000000, -0.000026) 14 O ( 0.000000, 0.000000, -0.014000) 15 O ( 0.000000, 0.000000, 0.007777) 16 O ( 0.000000, 0.000000, 0.007799) 17 O ( 0.000000, 0.000000, 0.016860) 18 O ( 0.000000, 0.000000, -0.004336) 19 O ( 0.000000, 0.000000, 0.001603) 20 O ( 0.000000, 0.000000, 0.001643) 21 O ( 0.000000, 0.000000, -0.015284) 22 O ( 0.000000, 0.000000, 0.008219) 23 O ( 0.000000, 0.000000, -0.002147) 24 O ( 0.000000, 0.000000, -0.002251) 25 O ( 0.000000, 0.000000, 0.151108) 26 O ( 0.000000, 0.000000, -0.044645) 27 O ( 0.000000, 0.000000, -0.044496) 28 O ( 0.000000, 0.000000, 0.009594) 29 O ( 0.000000, 0.000000, -0.019403) 30 O ( 0.000000, 0.000000, 0.012555) 31 O ( 0.000000, 0.000000, 0.012580) 32 O ( 0.000000, 0.000000, 0.014328) 33 O ( 0.000000, 0.000000, -0.004072) 34 O ( 0.000000, 0.000000, 0.001428) 35 O ( 0.000000, 0.000000, 0.001457) 36 O ( 0.000000, 0.000000, -0.009776) 37 O ( 0.000000, 0.000000, -0.043951) 38 O ( 0.000000, 0.000000, -0.003611) 39 O ( 0.000000, 0.000000, -0.003693) 40 O ( 0.000000, 0.000000, 0.189058) 41 O ( 0.000000, 0.000000, -0.015492) 42 O ( 0.000000, 0.000000, -0.015466) 43 O ( 0.000000, 0.000000, -0.042054) 44 O ( 0.000000, 0.000000, -0.041431) 45 O ( 0.000000, 0.000000, -0.160598) 46 Ru ( 0.000000, 0.000000, -0.005655) 47 Ru ( 0.000000, 0.000000, 0.401437) 48 Ru ( 0.000000, 0.000000, 0.004399) 49 Ru ( 0.000000, 0.000000, 0.020302) 50 Ru ( 0.000000, 0.000000, -0.244591) 51 Ru ( 0.000000, 0.000000, 0.157738) 52 Ru ( 0.000000, 0.000000, 0.170406) 53 Ru ( 0.000000, 0.000000, 0.460208) 54 Ru ( 0.000000, 0.000000, -0.134233) 55 Ru ( 0.000000, 0.000000, -0.668445) 56 Ru ( 0.000000, 0.000000, 0.041137) 57 Ru ( 0.000000, 0.000000, 0.011815) 58 Ru ( 0.000000, 0.000000, 0.013328) 59 Ru ( 0.000000, 0.000000, 0.014885) 60 Ru ( 0.000000, 0.000000, -0.002243) 61 Ru ( 0.000000, 0.000000, 0.373520) 62 Ru ( 0.000000, 0.000000, -0.725733) 63 Ru ( 0.000000, 0.000000, 0.087536) 64 Ru ( 0.000000, 0.000000, 0.045564) 65 Ru ( 0.000000, 0.000000, -0.092794) 66 Ru ( 0.000000, 0.000000, 0.248532) 67 Ru ( 0.000000, 0.000000, 0.655502) 68 O ( 0.000000, 0.000000, 0.030649) 69 O ( 0.000000, 0.000000, 0.149366) 70 Ni ( 0.000000, 0.000000, -1.099831) 71 Ni ( 0.000000, 0.000000, -0.467117) 72 O ( 0.000000, 0.000000, 0.003652) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +386.665324 Potential: -542.787836 External: +0.000000 XC: -382.893267 Entropy (-ST): -0.381164 Local: +23.354382 -------------------------- Free energy: -516.042561 Extrapolated: -515.851979 Dipole-layer corrected work functions: 5.657292, 6.350654 eV Spin contamination: 4.003794 electrons Fermi level: -6.00397 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.08274 0.27618 -6.12195 0.30457 0 338 -5.98489 0.13524 -6.01319 0.18199 0 339 -5.96991 0.11200 -5.99343 0.14916 0 340 -5.93303 0.06495 -5.92718 0.05905 1 337 -6.05093 0.23964 -6.10821 0.29647 1 338 -6.00751 0.17256 -6.00682 0.17141 1 339 -5.98843 0.14096 -6.00093 0.16160 1 340 -5.92104 0.05331 -5.96068 0.09870 No gap Forces in eV/Ang: 0 O -0.00092 -0.02004 -0.37827 1 O 0.00034 0.02988 0.44167 2 O -0.49213 0.01317 -0.69401 3 O 0.49252 0.01320 -0.69371 4 O 0.00010 0.01121 -0.01138 5 O 0.00123 0.02294 0.40037 6 O -0.00156 -0.00373 -0.07708 7 O 0.00034 -0.00535 -0.08128 8 O -0.00145 -0.00345 0.00730 9 O -0.00172 0.00627 -0.01037 10 O -0.00787 0.00544 0.00351 11 O 0.00508 0.00521 0.00350 12 O -0.01675 0.00323 0.01505 13 O 0.00022 -0.02872 -0.35528 14 O 0.00129 -0.00554 0.46379 15 O -0.48490 0.01347 -0.68801 16 O 0.48444 0.01339 -0.68797 17 O 0.00253 -0.01789 -0.00537 18 O 0.00033 0.02730 0.29264 19 O -0.03115 0.01065 -0.00881 20 O 0.02938 0.01096 -0.01319 21 O -0.00893 -0.02775 -0.00587 22 O -0.00356 -0.02418 0.00015 23 O 0.00836 -0.00237 -0.00332 24 O -0.01445 -0.00151 -0.00644 25 O -0.00442 -0.05975 0.01238 26 O 0.03417 -0.05270 0.00608 27 O -0.04360 -0.06788 -0.00021 28 O 0.00047 0.05069 -0.31311 29 O 0.00108 -0.04073 0.62982 30 O -0.50261 -0.02352 -0.68681 31 O 0.50303 -0.02331 -0.68654 32 O -0.00119 -0.00448 -0.00082 33 O 0.00014 -0.03128 0.32462 34 O 0.00528 0.00428 -0.07394 35 O -0.00658 0.00610 -0.07791 36 O -0.00398 0.04297 -0.02101 37 O -0.00106 0.00324 0.01550 38 O -0.00620 -0.00784 -0.00305 39 O 0.00352 -0.00787 -0.00476 40 O -0.00606 0.03067 0.01142 41 O 0.00382 0.06194 0.01680 42 O -0.00420 0.06485 0.01775 43 O 0.00011 -0.08695 1.47044 44 O 0.00026 0.07675 1.47470 45 O 0.00002 0.02079 1.37731 46 Ru -0.00005 -0.00492 1.73155 47 Ru -0.00080 0.02476 -2.28737 48 Ru -0.00114 -0.01906 0.32516 49 Ru 0.00232 -0.08643 -0.32324 50 Ru -0.00169 -0.00075 0.01232 51 Ru -0.00140 0.00647 0.00795 52 Ru 0.00111 0.00422 -0.01860 53 Ru -0.00205 0.01775 0.01299 54 Ru 0.00011 -0.02037 1.68427 55 Ru -0.00050 -0.04839 -2.44227 56 Ru -0.00482 -0.01499 0.39753 57 Ru 0.00059 0.02224 -0.38038 58 Ru -0.00258 -0.00229 0.00338 59 Ru -0.00223 -0.01286 -0.00182 60 Ru -0.00170 0.00743 -0.01244 61 Ru 0.00009 0.02057 1.66164 62 Ru -0.00090 0.01799 -2.51201 63 Ru -0.00358 0.07132 0.41838 64 Ru 0.00158 0.04177 -0.29705 65 Ru -0.00249 0.00588 -0.00932 66 Ru -0.00140 0.00193 0.00215 67 Ru -0.00080 -0.00566 -0.01116 68 O 0.00137 0.00073 0.00048 69 O 0.00270 0.00134 0.01226 70 Ni -0.00265 0.02304 -0.02880 71 Ni -0.00516 -0.00368 -0.02489 72 O 0.01438 0.00820 0.01901 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196534 -0.001026 20.158793 ( 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 -0.007141 0.007006 23.471786 ( 0.0000, 0.0000, 0.0000) 9 O 3.196329 0.008108 22.810559 ( 0.0000, 0.0000, 0.0000) 10 O 1.245319 1.534434 21.426929 ( 0.0000, 0.0000, 0.0000) 11 O 5.146757 1.533814 21.424336 ( 0.0000, 0.0000, 0.0000) 12 O 4.434567 1.598021 24.707676 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194785 3.101803 20.181965 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.011372 3.129815 23.310715 ( 0.0000, 0.0000, 0.0000) 22 O 3.197062 3.112868 22.680845 ( 0.0000, 0.0000, 0.0000) 23 O 1.242453 4.663887 21.402389 ( 0.0000, 0.0000, 0.0000) 24 O 5.145045 4.663933 21.395052 ( 0.0000, 0.0000, 0.0000) 25 O -0.000387 3.078736 25.796092 ( 0.0000, 0.0000, 0.0000) 26 O 4.406331 4.650713 24.717271 ( 0.0000, 0.0000, 0.0000) 27 O 1.982440 4.649546 24.710891 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195208 6.232806 20.175983 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008748 6.165221 23.339876 ( 0.0000, 0.0000, 0.0000) 37 O 3.196403 6.232859 22.577809 ( 0.0000, 0.0000, 0.0000) 38 O 1.232367 7.791214 21.437333 ( 0.0000, 0.0000, 0.0000) 39 O 5.158864 7.792155 21.433739 ( 0.0000, 0.0000, 0.0000) 40 O -0.002134 6.159954 25.834143 ( 0.0000, 0.0000, 0.0000) 41 O 4.441731 7.735600 24.757632 ( 0.0000, 0.0000, 0.0000) 42 O 1.943787 7.737057 24.753773 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001809 0.002802 21.445911 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196098 1.542491 21.482565 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193091 -0.034111 24.869432 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003680 1.682817 24.599291 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002862 3.096618 21.401133 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194602 4.644376 21.442704 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194014 3.182849 25.026866 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003106 6.230194 21.415770 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195887 7.818183 21.458376 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005239 7.579732 24.671844 ( 0.0000, 0.0000, 0.0000) 68 O 3.184705 3.075059 26.702625 ( 0.0000, 0.0000, 0.0000) 69 O 3.192295 0.091434 26.576888 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.194009 6.201492 24.520251 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003352 4.614425 24.657817 ( 0.0000, 0.0000, 1.1000) 72 O 1.954663 1.597126 24.700523 ( 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 20:31:29 -3.94 +inf -515.891828 3 1 -0.5017 iter: 2 20:32:32 -3.76 -2.85 -516.138725 3 1 -0.6102 iter: 3 20:33:34 -3.93 -2.40 -515.854686 3 1 -0.4945 iter: 4 20:34:36 -4.86 -3.57 -515.853153 2 1 -0.4715 iter: 5 20:35:38 -5.36 -3.89 -515.852992 2 1 -0.4459 iter: 6 20:36:40 -5.93 -4.01 -515.852845 2 1 -0.4675 iter: 7 20:37:42 -5.97 -4.06 -515.852835 2 1 -0.4726 iter: 8 20:38:45 -6.39 -4.02 -515.852921 2 1 -0.4575 Converged after 8 iterations. Dipole moment: (-54.073422, -49.297744, -0.228586) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.482883) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.007693) 1 O ( 0.000000, 0.000000, -0.016542) 2 O ( 0.000000, 0.000000, -0.003748) 3 O ( 0.000000, 0.000000, -0.003745) 4 O ( 0.000000, 0.000000, 0.030398) 5 O ( 0.000000, 0.000000, 0.006880) 6 O ( 0.000000, 0.000000, -0.001755) 7 O ( 0.000000, 0.000000, -0.001705) 8 O ( 0.000000, 0.000000, -0.031060) 9 O ( 0.000000, 0.000000, -0.008922) 10 O ( 0.000000, 0.000000, -0.003547) 11 O ( 0.000000, 0.000000, -0.003669) 12 O ( 0.000000, 0.000000, 0.003674) 13 O ( 0.000000, 0.000000, 0.000362) 14 O ( 0.000000, 0.000000, -0.013351) 15 O ( 0.000000, 0.000000, 0.008404) 16 O ( 0.000000, 0.000000, 0.008426) 17 O ( 0.000000, 0.000000, 0.016749) 18 O ( 0.000000, 0.000000, -0.004336) 19 O ( 0.000000, 0.000000, 0.001711) 20 O ( 0.000000, 0.000000, 0.001752) 21 O ( 0.000000, 0.000000, -0.015609) 22 O ( 0.000000, 0.000000, 0.008098) 23 O ( 0.000000, 0.000000, -0.002066) 24 O ( 0.000000, 0.000000, -0.002169) 25 O ( 0.000000, 0.000000, 0.151264) 26 O ( 0.000000, 0.000000, -0.045067) 27 O ( 0.000000, 0.000000, -0.044901) 28 O ( 0.000000, 0.000000, 0.010027) 29 O ( 0.000000, 0.000000, -0.018778) 30 O ( 0.000000, 0.000000, 0.013254) 31 O ( 0.000000, 0.000000, 0.013282) 32 O ( 0.000000, 0.000000, 0.014172) 33 O ( 0.000000, 0.000000, -0.004275) 34 O ( 0.000000, 0.000000, 0.001497) 35 O ( 0.000000, 0.000000, 0.001527) 36 O ( 0.000000, 0.000000, -0.009792) 37 O ( 0.000000, 0.000000, -0.044638) 38 O ( 0.000000, 0.000000, -0.003548) 39 O ( 0.000000, 0.000000, -0.003629) 40 O ( 0.000000, 0.000000, 0.189063) 41 O ( 0.000000, 0.000000, -0.015630) 42 O ( 0.000000, 0.000000, -0.015578) 43 O ( 0.000000, 0.000000, -0.040386) 44 O ( 0.000000, 0.000000, -0.040107) 45 O ( 0.000000, 0.000000, -0.161783) 46 Ru ( 0.000000, 0.000000, -0.002716) 47 Ru ( 0.000000, 0.000000, 0.420886) 48 Ru ( 0.000000, 0.000000, 0.005609) 49 Ru ( 0.000000, 0.000000, 0.020437) 50 Ru ( 0.000000, 0.000000, -0.242472) 51 Ru ( 0.000000, 0.000000, 0.158402) 52 Ru ( 0.000000, 0.000000, 0.174986) 53 Ru ( 0.000000, 0.000000, 0.459728) 54 Ru ( 0.000000, 0.000000, -0.130682) 55 Ru ( 0.000000, 0.000000, -0.679696) 56 Ru ( 0.000000, 0.000000, 0.042033) 57 Ru ( 0.000000, 0.000000, 0.010586) 58 Ru ( 0.000000, 0.000000, 0.014773) 59 Ru ( 0.000000, 0.000000, 0.012755) 60 Ru ( 0.000000, 0.000000, -0.002128) 61 Ru ( 0.000000, 0.000000, 0.387424) 62 Ru ( 0.000000, 0.000000, -0.731976) 63 Ru ( 0.000000, 0.000000, 0.089839) 64 Ru ( 0.000000, 0.000000, 0.044431) 65 Ru ( 0.000000, 0.000000, -0.092690) 66 Ru ( 0.000000, 0.000000, 0.243216) 67 Ru ( 0.000000, 0.000000, 0.656337) 68 O ( 0.000000, 0.000000, 0.030557) 69 O ( 0.000000, 0.000000, 0.151244) 70 Ni ( 0.000000, 0.000000, -1.104556) 71 Ni ( 0.000000, 0.000000, -0.467741) 72 O ( 0.000000, 0.000000, 0.003678) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.213342 Potential: -543.281389 External: +0.000000 XC: -382.952287 Entropy (-ST): -0.380997 Local: +23.357911 -------------------------- Free energy: -516.043420 Extrapolated: -515.852921 Dipole-layer corrected work functions: 5.658770, 6.352279 eV Spin contamination: 4.051132 electrons Fermi level: -6.00552 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.08486 0.27671 -6.12209 0.30381 0 338 -5.98987 0.14078 -6.01476 0.18201 0 339 -5.97024 0.11019 -5.99425 0.14796 0 340 -5.93556 0.06598 -5.92822 0.05856 1 337 -6.05376 0.24136 -6.10847 0.29561 1 338 -6.01026 0.17456 -6.00747 0.16991 1 339 -5.99252 0.14511 -6.00153 0.16001 1 340 -5.92268 0.05340 -5.96091 0.09688 No gap Forces in eV/Ang: 0 O -0.00092 -0.02042 -0.38026 1 O 0.00032 0.02269 0.43423 2 O -0.49911 0.01283 -0.69679 3 O 0.49950 0.01287 -0.69648 4 O -0.00030 0.04363 -0.06889 5 O 0.00122 0.02376 0.38014 6 O -0.00203 -0.00285 -0.08183 7 O 0.00078 -0.00446 -0.08612 8 O -0.00180 -0.03018 0.01543 9 O -0.00482 0.00622 -0.02933 10 O -0.01695 0.00593 0.00843 11 O 0.01273 0.00470 0.00755 12 O -0.03120 0.02314 0.02350 13 O 0.00019 -0.02773 -0.35945 14 O 0.00121 0.00329 0.47277 15 O -0.48454 0.01396 -0.69254 16 O 0.48409 0.01388 -0.69250 17 O 0.00417 -0.05374 0.02303 18 O 0.00017 0.02414 0.30407 19 O -0.02983 0.00948 -0.00943 20 O 0.02800 0.00978 -0.01381 21 O -0.01452 -0.04713 -0.01428 22 O -0.00618 -0.07411 0.00392 23 O 0.02371 -0.00696 -0.00452 24 O -0.03661 -0.00618 -0.01047 25 O -0.00893 -0.11443 0.01250 26 O 0.14422 -0.14770 0.01322 27 O -0.15638 -0.18078 0.00448 28 O 0.00045 0.05021 -0.31710 29 O 0.00104 -0.04357 0.63484 30 O -0.50283 -0.02384 -0.69121 31 O 0.50326 -0.02364 -0.69094 32 O -0.00215 0.00703 0.01133 33 O 0.00008 -0.02972 0.32787 34 O 0.00605 0.00491 -0.08050 35 O -0.00740 0.00671 -0.08460 36 O -0.00635 0.05910 -0.01089 37 O -0.00232 0.03827 0.09551 38 O -0.00317 -0.01458 -0.00416 39 O -0.00108 -0.01429 -0.00744 40 O -0.00972 0.03165 0.01965 41 O 0.01292 0.13604 0.03985 42 O -0.01076 0.12816 0.04301 43 O 0.00011 -0.09102 1.48800 44 O 0.00026 0.08419 1.48144 45 O 0.00000 0.01816 1.39481 46 Ru -0.00005 0.00332 1.72130 47 Ru -0.00081 0.02639 -2.27392 48 Ru -0.00114 -0.01300 0.33360 49 Ru 0.00235 -0.09129 -0.32613 50 Ru -0.00172 -0.00294 -0.00929 51 Ru -0.00089 0.02078 -0.02500 52 Ru 0.00078 0.00560 -0.01655 53 Ru -0.00210 -0.02607 0.03762 54 Ru 0.00011 -0.03574 1.67544 55 Ru -0.00048 -0.07112 -2.43052 56 Ru -0.00436 -0.02179 0.40525 57 Ru 0.00061 0.02557 -0.38177 58 Ru -0.00218 0.01779 0.02028 59 Ru -0.00072 -0.04352 0.02974 60 Ru -0.00171 -0.01208 -0.00030 61 Ru 0.00011 0.02733 1.62941 62 Ru -0.00092 0.03897 -2.49926 63 Ru -0.00358 0.07244 0.41645 64 Ru 0.00165 0.04267 -0.30216 65 Ru -0.00164 -0.00799 -0.00604 66 Ru -0.00107 0.01606 0.03130 67 Ru -0.00180 -0.01457 0.03365 68 O 0.00451 0.00724 -0.00690 69 O 0.00524 0.00760 0.02311 70 Ni -0.00214 0.02785 -0.02118 71 Ni -0.00654 -0.01300 -0.02123 72 O 0.02535 0.03592 0.03006 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196506 0.000233 20.157081 ( 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 -0.007264 0.006647 23.472431 ( 0.0000, 0.0000, 0.0000) 9 O 3.196178 0.007349 22.810936 ( 0.0000, 0.0000, 0.0000) 10 O 1.245072 1.534358 21.427502 ( 0.0000, 0.0000, 0.0000) 11 O 5.146858 1.533662 21.424898 ( 0.0000, 0.0000, 0.0000) 12 O 4.434264 1.598822 24.708554 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194853 3.100328 20.183132 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.011924 3.129814 23.310604 ( 0.0000, 0.0000, 0.0000) 22 O 3.196794 3.111612 22.681154 ( 0.0000, 0.0000, 0.0000) 23 O 1.242676 4.663522 21.402445 ( 0.0000, 0.0000, 0.0000) 24 O 5.144395 4.663551 21.394878 ( 0.0000, 0.0000, 0.0000) 25 O -0.000716 3.078657 25.796028 ( 0.0000, 0.0000, 0.0000) 26 O 4.409022 4.649059 24.717725 ( 0.0000, 0.0000, 0.0000) 27 O 1.979361 4.646923 24.711203 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195133 6.233227 20.175806 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009008 6.165266 23.340041 ( 0.0000, 0.0000, 0.0000) 37 O 3.196311 6.233932 22.579662 ( 0.0000, 0.0000, 0.0000) 38 O 1.232396 7.791103 21.437353 ( 0.0000, 0.0000, 0.0000) 39 O 5.158664 7.792092 21.433646 ( 0.0000, 0.0000, 0.0000) 40 O -0.002466 6.158387 25.833655 ( 0.0000, 0.0000, 0.0000) 41 O 4.442097 7.737938 24.758460 ( 0.0000, 0.0000, 0.0000) 42 O 1.943567 7.739106 24.754858 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001870 0.002764 21.446338 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196044 1.542464 21.482574 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193114 -0.034033 24.869290 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003754 1.684179 24.600041 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002957 3.096398 21.401234 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194530 4.644249 21.442473 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193895 3.183409 25.026647 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003192 6.230409 21.415474 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195836 7.818390 21.458351 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005281 7.579093 24.671516 ( 0.0000, 0.0000, 0.0000) 68 O 3.184811 3.075436 26.702354 ( 0.0000, 0.0000, 0.0000) 69 O 3.192521 0.091477 26.577969 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193955 6.202354 24.519526 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003572 4.614522 24.656776 ( 0.0000, 0.0000, 1.1000) 72 O 1.954755 1.598025 24.701620 ( 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 20:41:00 -3.33 +inf -516.962373 3 1 -0.6843 iter: 2 20:42:02 -2.30 -2.08 -527.452194 3 1 -0.5258 iter: 3 20:43:05 -2.54 -1.59 -515.886240 3 1 -0.3569 iter: 4 20:44:07 -3.38 -2.89 -515.875853 3 1 -0.2292 iter: 5 20:45:09 -3.57 -3.05 -515.864917 3 1 -0.0049 iter: 6 20:46:11 -4.22 -3.40 -515.869814 2 1 +0.1039 iter: 7 20:47:13 -4.61 -3.35 -515.878276 2 1 +0.2315 iter: 8 20:48:15 -4.37 -3.26 -515.855948 2 1 -0.3703 iter: 9 20:49:17 -4.82 -3.53 -515.857350 3 1 -0.3199 iter: 10 20:50:19 -5.32 -3.40 -515.856410 3 1 -0.2729 iter: 11 20:51:21 -5.68 -3.65 -515.856567 2 1 -0.2238 iter: 12 20:52:24 -6.06 -3.76 -515.856473 2 1 -0.2245 iter: 13 20:53:26 -5.20 -3.77 -515.856424 2 1 -0.1701 iter: 14 20:54:28 -5.64 -3.70 -515.858149 2 1 -0.0949 iter: 15 20:55:30 -5.53 -3.66 -515.855111 2 1 -0.2425 iter: 16 20:56:32 -5.64 -3.63 -515.854738 2 1 -0.2736 iter: 17 20:57:35 -5.68 -3.77 -515.854882 2 1 -0.2811 iter: 18 20:58:37 -5.92 -3.79 -515.855603 2 1 -0.2229 iter: 19 20:59:39 -5.87 -3.77 -515.855262 2 1 -0.2561 iter: 20 21:00:41 -5.43 -3.93 -515.855605 2 1 -0.2552 iter: 21 21:01:43 -5.53 -3.93 -515.855943 2 1 -0.1997 iter: 22 21:02:46 -5.09 -3.89 -515.856046 3 1 -0.2717 iter: 23 21:03:48 -5.09 -3.76 -515.857179 2 1 -0.2504 iter: 24 21:04:50 -4.98 -3.61 -515.854560 3 1 -0.3033 iter: 25 21:05:52 -4.83 -3.92 -515.853966 2 1 -0.3084 iter: 26 21:06:54 -5.06 -3.72 -515.853649 2 1 -0.3012 iter: 27 21:07:56 -5.86 -3.60 -515.853803 2 1 -0.2736 iter: 28 21:08:58 -6.26 -3.63 -515.853895 2 1 -0.3135 iter: 29 21:10:00 -5.66 -3.56 -515.853638 2 1 -0.3731 iter: 30 21:11:02 -6.13 -3.61 -515.853045 2 1 -0.3494 iter: 31 21:12:05 -6.14 -3.78 -515.852899 2 1 -0.3729 iter: 32 21:13:07 -5.66 -3.81 -515.853115 2 1 -0.4354 iter: 33 21:14:09 -5.27 -3.97 -515.852519 2 1 -0.2548 iter: 34 21:15:11 -5.12 -3.89 -515.853380 2 1 -0.4113 iter: 35 21:16:14 -5.11 -3.99 -515.854195 2 1 -0.4641 iter: 36 21:17:16 -5.73 -3.87 -515.853321 2 1 -0.3630 iter: 37 21:18:18 -5.58 -4.10 -515.854204 2 1 -0.4301 iter: 38 21:19:20 -5.30 -3.92 -515.855475 2 1 -0.4751 iter: 39 21:20:22 -6.22 -3.72 -515.855264 2 1 -0.4359 iter: 40 21:21:25 -5.78 -3.73 -515.856539 2 1 -0.5093 iter: 41 21:22:27 -5.92 -3.61 -515.856205 2 1 -0.5054 iter: 42 21:23:29 -5.90 -3.68 -515.857087 3 1 -0.5079 iter: 43 21:24:31 -5.91 -3.58 -515.856210 2 1 -0.4796 iter: 44 21:25:34 -5.78 -3.56 -515.856768 2 1 -0.4597 iter: 45 21:26:36 -5.35 -3.51 -515.862831 2 1 -0.4725 iter: 46 21:27:38 -5.32 -3.16 -515.856912 3 1 -0.4414 iter: 47 21:28:40 -5.61 -3.55 -515.855255 3 1 -0.3918 iter: 48 21:29:43 -5.80 -3.70 -515.855338 2 1 -0.3708 iter: 49 21:30:45 -5.84 -3.71 -515.855419 2 1 -0.3654 iter: 50 21:31:47 -5.70 -3.63 -515.857177 3 1 -0.2923 iter: 51 21:32:49 -5.87 -3.54 -515.855550 3 1 -0.3131 iter: 52 21:33:52 -5.42 -3.78 -515.855034 3 1 -0.3191 iter: 53 21:34:55 -5.18 -3.86 -515.854211 2 1 -0.2827 iter: 54 21:35:58 -5.58 -3.93 -515.855396 2 1 -0.2757 iter: 55 21:37:00 -5.81 -4.02 -515.855279 2 1 -0.2328 iter: 56 21:38:02 -4.73 -4.03 -515.857745 3 1 -0.3728 iter: 57 21:39:05 -5.15 -3.53 -515.858080 2 1 -0.2416 iter: 58 21:40:07 -4.70 -3.63 -515.862612 3 1 -0.5401 iter: 59 21:41:09 -5.21 -3.28 -515.861045 3 1 -0.5128 iter: 60 21:42:11 -5.21 -3.32 -515.859560 2 1 -0.4626 iter: 61 21:43:14 -5.07 -3.35 -515.857793 2 1 -0.4239 iter: 62 21:44:16 -5.09 -3.21 -515.856339 3 1 -0.3538 iter: 63 21:45:19 -5.32 -3.40 -515.855337 2 1 -0.2681 iter: 64 21:46:21 -5.36 -3.46 -515.853017 2 1 -0.3704 iter: 65 21:47:23 -5.53 -3.53 -515.853258 3 1 -0.3271 iter: 66 21:48:26 -5.55 -3.53 -515.854236 3 1 -0.3512 iter: 67 21:49:28 -5.24 -3.39 -515.851965 3 1 -0.2776 iter: 68 21:50:30 -5.22 -3.63 -515.851028 2 1 -0.3461 iter: 69 21:51:32 -5.41 -3.56 -515.851662 3 1 -0.3872 iter: 70 21:52:35 -5.49 -3.70 -515.852981 3 1 -0.2558 iter: 71 21:53:37 -5.36 -3.68 -515.854106 3 1 -0.2296 iter: 72 21:54:39 -4.79 -3.89 -515.858380 3 1 -0.0809 iter: 73 21:55:42 -5.22 -3.68 -515.857484 3 1 -0.1061 iter: 74 21:56:44 -4.65 -3.67 -515.864164 3 1 +0.0366 iter: 75 21:57:47 -4.99 -3.36 -515.866677 2 1 +0.1115 iter: 76 21:58:49 -5.26 -3.36 -515.863273 2 1 -0.0401 iter: 77 21:59:51 -4.91 -3.30 -515.862534 3 1 -0.0752 iter: 78 22:00:54 -5.19 -3.13 -515.858342 3 1 -0.0188 iter: 79 22:01:56 -5.34 -3.53 -515.858541 3 1 +0.0151 iter: 80 22:02:58 -5.74 -3.50 -515.857604 2 1 -0.0026 iter: 81 22:04:00 -5.47 -3.61 -515.857110 2 1 -0.0332 iter: 82 22:05:03 -5.28 -3.71 -515.858173 2 1 -0.0088 iter: 83 22:06:05 -5.77 -3.76 -515.857733 2 1 +0.0021 iter: 84 22:07:08 -5.55 -3.80 -515.859406 2 1 +0.0565 iter: 85 22:08:10 -6.13 -3.73 -515.859186 2 1 +0.0454 iter: 86 22:09:12 -5.89 -3.87 -515.861036 2 1 +0.1228 iter: 87 22:10:15 -4.89 -3.81 -515.855847 2 1 -0.2420 iter: 88 22:11:22 -5.58 -3.81 -515.856190 2 1 -0.2162 iter: 89 22:12:25 -6.03 -3.79 -515.856137 2 1 -0.2118 iter: 90 22:13:27 -5.71 -3.80 -515.856783 2 1 -0.2206 iter: 91 22:14:29 -5.76 -3.63 -515.855479 3 1 -0.1888 iter: 92 22:15:32 -6.27 -4.09 -515.855639 2 1 -0.1814 Converged after 92 iterations. Dipole moment: (-53.961735, -49.320553, -0.227394) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.210785) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.007354) 1 O ( 0.000000, 0.000000, -0.014350) 2 O ( 0.000000, 0.000000, -0.004865) 3 O ( 0.000000, 0.000000, -0.004859) 4 O ( 0.000000, 0.000000, 0.031038) 5 O ( 0.000000, 0.000000, 0.006945) 6 O ( 0.000000, 0.000000, -0.001694) 7 O ( 0.000000, 0.000000, -0.001646) 8 O ( 0.000000, 0.000000, -0.031991) 9 O ( 0.000000, 0.000000, -0.008670) 10 O ( 0.000000, 0.000000, -0.003606) 11 O ( 0.000000, 0.000000, -0.003740) 12 O ( 0.000000, 0.000000, 0.003583) 13 O ( 0.000000, 0.000000, 0.000349) 14 O ( 0.000000, 0.000000, -0.010798) 15 O ( 0.000000, 0.000000, 0.008324) 16 O ( 0.000000, 0.000000, 0.008344) 17 O ( 0.000000, 0.000000, 0.016903) 18 O ( 0.000000, 0.000000, -0.004474) 19 O ( 0.000000, 0.000000, 0.001943) 20 O ( 0.000000, 0.000000, 0.001986) 21 O ( 0.000000, 0.000000, -0.015093) 22 O ( 0.000000, 0.000000, 0.008381) 23 O ( 0.000000, 0.000000, -0.002403) 24 O ( 0.000000, 0.000000, -0.002516) 25 O ( 0.000000, 0.000000, 0.152917) 26 O ( 0.000000, 0.000000, -0.045807) 27 O ( 0.000000, 0.000000, -0.045588) 28 O ( 0.000000, 0.000000, 0.011636) 29 O ( 0.000000, 0.000000, -0.011989) 30 O ( 0.000000, 0.000000, 0.012620) 31 O ( 0.000000, 0.000000, 0.012654) 32 O ( 0.000000, 0.000000, 0.013791) 33 O ( 0.000000, 0.000000, -0.004313) 34 O ( 0.000000, 0.000000, 0.001600) 35 O ( 0.000000, 0.000000, 0.001626) 36 O ( 0.000000, 0.000000, -0.010143) 37 O ( 0.000000, 0.000000, -0.044066) 38 O ( 0.000000, 0.000000, -0.003772) 39 O ( 0.000000, 0.000000, -0.003858) 40 O ( 0.000000, 0.000000, 0.190141) 41 O ( 0.000000, 0.000000, -0.015542) 42 O ( 0.000000, 0.000000, -0.015487) 43 O ( 0.000000, 0.000000, -0.013441) 44 O ( 0.000000, 0.000000, -0.019247) 45 O ( 0.000000, 0.000000, -0.154332) 46 Ru ( 0.000000, 0.000000, -0.030104) 47 Ru ( 0.000000, 0.000000, 0.513103) 48 Ru ( 0.000000, 0.000000, -0.000763) 49 Ru ( 0.000000, 0.000000, 0.024937) 50 Ru ( 0.000000, 0.000000, -0.248253) 51 Ru ( 0.000000, 0.000000, 0.165584) 52 Ru ( 0.000000, 0.000000, 0.169145) 53 Ru ( 0.000000, 0.000000, 0.467620) 54 Ru ( 0.000000, 0.000000, -0.140058) 55 Ru ( 0.000000, 0.000000, -0.647207) 56 Ru ( 0.000000, 0.000000, 0.037932) 57 Ru ( 0.000000, 0.000000, 0.015119) 58 Ru ( 0.000000, 0.000000, 0.013129) 59 Ru ( 0.000000, 0.000000, 0.011796) 60 Ru ( 0.000000, 0.000000, -0.000182) 61 Ru ( 0.000000, 0.000000, 0.393405) 62 Ru ( 0.000000, 0.000000, -0.656256) 63 Ru ( 0.000000, 0.000000, 0.091385) 64 Ru ( 0.000000, 0.000000, 0.047483) 65 Ru ( 0.000000, 0.000000, -0.098292) 66 Ru ( 0.000000, 0.000000, 0.253026) 67 Ru ( 0.000000, 0.000000, 0.663726) 68 O ( 0.000000, 0.000000, 0.031563) 69 O ( 0.000000, 0.000000, 0.150425) 70 Ni ( 0.000000, 0.000000, -1.117529) 71 Ni ( 0.000000, 0.000000, -0.469382) 72 O ( 0.000000, 0.000000, 0.003586) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.479691 Potential: -543.556392 External: +0.000000 XC: -382.949865 Entropy (-ST): -0.379299 Local: +23.360577 -------------------------- Free energy: -516.045288 Extrapolated: -515.855639 Dipole-layer corrected work functions: 5.664474, 6.354366 eV Spin contamination: 4.210128 electrons Fermi level: -6.00942 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09332 0.28088 -6.12672 0.30421 0 338 -6.01562 0.17699 -6.01241 0.17164 0 339 -5.97669 0.11398 -5.98007 0.11911 0 340 -5.93878 0.06526 -5.92730 0.05404 1 337 -6.06616 0.25225 -6.10967 0.29378 1 338 -6.02178 0.18716 -6.00752 0.16350 1 339 -6.00701 0.16265 -5.98677 0.12954 1 340 -5.92822 0.05488 -5.96221 0.09335 No gap Forces in eV/Ang: 0 O -0.00098 -0.01799 -0.37616 1 O 0.00037 -0.00176 0.46051 2 O -0.52381 0.01257 -0.69158 3 O 0.52422 0.01260 -0.69128 4 O 0.00103 -0.01364 0.02371 5 O 0.00123 0.02366 0.40232 6 O 0.00268 -0.00020 -0.08139 7 O -0.00386 -0.00168 -0.08559 8 O 0.00031 -0.00190 0.00628 9 O -0.00214 0.01293 -0.01510 10 O -0.00494 0.00047 0.00292 11 O 0.00134 -0.00025 0.00192 12 O -0.00498 -0.00584 0.00435 13 O 0.00022 -0.03021 -0.35559 14 O 0.00118 0.01806 0.52027 15 O -0.48335 0.01258 -0.68693 16 O 0.48285 0.01250 -0.68692 17 O 0.00416 0.00373 -0.01657 18 O 0.00024 0.02540 0.29217 19 O -0.03140 0.00701 -0.00557 20 O 0.02962 0.00714 -0.00982 21 O -0.00797 -0.03298 -0.00994 22 O -0.00213 -0.00947 -0.00285 23 O 0.00318 0.00169 -0.00464 24 O -0.00962 0.00295 -0.00739 25 O -0.00463 -0.04086 0.02153 26 O -0.00980 -0.05024 -0.00738 27 O 0.00599 -0.04647 -0.01873 28 O 0.00051 0.04998 -0.31218 29 O 0.00109 -0.03848 0.58088 30 O -0.49034 -0.02255 -0.68629 31 O 0.49078 -0.02234 -0.68602 32 O -0.00107 -0.00537 0.02542 33 O 0.00002 -0.03015 0.32502 34 O 0.00460 0.00515 -0.07940 35 O -0.00595 0.00701 -0.08359 36 O -0.00337 0.04806 -0.03187 37 O -0.00034 0.00152 -0.02373 38 O -0.00718 -0.00383 -0.00141 39 O 0.00381 -0.00331 -0.00385 40 O -0.00539 0.04769 0.00175 41 O 0.01666 0.03734 0.00761 42 O -0.02495 0.04060 0.00636 43 O 0.00016 -0.03053 1.46038 44 O 0.00023 0.03306 1.44094 45 O 0.00002 0.00748 1.42921 46 Ru -0.00004 0.01650 1.72362 47 Ru -0.00083 0.02668 -2.34184 48 Ru -0.00121 -0.00303 0.31920 49 Ru 0.00239 -0.09152 -0.32700 50 Ru -0.00175 -0.00728 0.00021 51 Ru -0.00133 -0.01592 0.00508 52 Ru 0.00046 0.05481 0.05074 53 Ru -0.00306 -0.04979 0.00116 54 Ru 0.00008 -0.04994 1.67869 55 Ru -0.00046 -0.10673 -2.37870 56 Ru -0.00441 -0.02937 0.42511 57 Ru 0.00059 0.02668 -0.37840 58 Ru -0.00352 0.02115 0.00725 59 Ru -0.00403 -0.02946 0.04563 60 Ru 0.00059 -0.02097 0.00297 61 Ru 0.00010 0.02862 1.62012 62 Ru -0.00100 0.07525 -2.42051 63 Ru -0.00373 0.07169 0.41251 64 Ru 0.00171 0.04205 -0.29508 65 Ru -0.00369 -0.02492 -0.00200 66 Ru -0.00192 0.03569 0.01258 67 Ru 0.00094 -0.00574 0.03385 68 O 0.00301 0.00220 0.00768 69 O 0.00593 0.01006 -0.03390 70 Ni -0.00433 -0.01690 0.00132 71 Ni -0.00654 -0.02628 0.00094 72 O 0.00011 -0.00037 0.01028 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196534 0.000171 20.157198 ( 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 -0.007263 0.007090 23.472669 ( 0.0000, 0.0000, 0.0000) 9 O 3.196127 0.007170 22.811086 ( 0.0000, 0.0000, 0.0000) 10 O 1.245113 1.534121 21.427630 ( 0.0000, 0.0000, 0.0000) 11 O 5.146738 1.533380 21.425015 ( 0.0000, 0.0000, 0.0000) 12 O 4.434285 1.598931 24.708615 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194964 3.100056 20.183158 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.012108 3.129743 23.310103 ( 0.0000, 0.0000, 0.0000) 22 O 3.196725 3.111658 22.680530 ( 0.0000, 0.0000, 0.0000) 23 O 1.242567 4.663470 21.402294 ( 0.0000, 0.0000, 0.0000) 24 O 5.144306 4.663513 21.394659 ( 0.0000, 0.0000, 0.0000) 25 O -0.000830 3.078143 25.796692 ( 0.0000, 0.0000, 0.0000) 26 O 4.409208 4.648197 24.717794 ( 0.0000, 0.0000, 0.0000) 27 O 1.979150 4.646145 24.710968 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195106 6.233455 20.175750 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009087 6.165707 23.339333 ( 0.0000, 0.0000, 0.0000) 37 O 3.196302 6.234200 22.579053 ( 0.0000, 0.0000, 0.0000) 38 O 1.232365 7.791245 21.437310 ( 0.0000, 0.0000, 0.0000) 39 O 5.158590 7.792269 21.433536 ( 0.0000, 0.0000, 0.0000) 40 O -0.002597 6.159302 25.833060 ( 0.0000, 0.0000, 0.0000) 41 O 4.442505 7.738782 24.758779 ( 0.0000, 0.0000, 0.0000) 42 O 1.943038 7.739972 24.755162 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001908 0.002698 21.446518 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196015 1.541998 21.482671 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193123 -0.033076 24.870266 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003801 1.684015 24.599920 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003030 3.096510 21.401092 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194451 4.644106 21.442626 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193870 3.182984 25.026925 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003268 6.230250 21.415381 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195794 7.818976 21.458148 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005255 7.579468 24.671315 ( 0.0000, 0.0000, 0.0000) 68 O 3.184873 3.075554 26.702695 ( 0.0000, 0.0000, 0.0000) 69 O 3.192665 0.091786 26.577966 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193884 6.201929 24.519077 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.003708 4.613976 24.657192 ( 0.0000, 0.0000, 1.1000) 72 O 1.954566 1.598191 24.701791 ( 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 22:17:47 -3.09 +inf -519.138286 3 1 -0.4334 iter: 2 22:18:50 -1.70 -1.80 -563.608952 36 1 -2.2576 iter: 3 22:19:52 -2.06 -1.32 -516.386291 5 1 -0.2568 iter: 4 22:20:54 -2.69 -2.24 -515.989061 4 1 -0.2187 iter: 5 22:21:56 -2.90 -2.59 -515.862592 3 1 -0.1456 iter: 6 22:22:58 -3.85 -2.97 -515.859122 3 1 -0.1090 iter: 7 22:24:00 -3.93 -3.11 -515.850549 3 1 -0.0625 iter: 8 22:25:02 -4.59 -3.34 -515.853261 2 1 -0.0305 iter: 9 22:26:05 -4.45 -3.45 -515.862720 3 1 +0.0948 iter: 10 22:27:07 -4.65 -3.47 -515.870655 2 1 +0.1700 iter: 11 22:28:09 -4.46 -3.36 -515.849743 3 1 -0.2016 iter: 12 22:29:11 -4.99 -3.52 -515.854641 2 1 -0.0984 iter: 13 22:30:13 -5.11 -3.63 -515.857750 3 1 -0.0422 iter: 14 22:31:15 -5.44 -3.59 -515.852873 2 1 -0.1382 iter: 15 22:32:17 -5.43 -3.71 -515.852307 2 1 -0.1886 iter: 16 22:33:19 -5.08 -3.69 -515.852059 2 1 -0.3703 iter: 17 22:34:22 -5.37 -3.64 -515.853162 2 1 -0.2357 iter: 18 22:35:24 -5.67 -3.75 -515.853901 2 1 -0.2740 iter: 19 22:36:26 -4.82 -3.76 -515.857593 3 1 -0.4409 iter: 20 22:37:28 -5.13 -3.54 -515.858976 3 1 -0.4760 iter: 21 22:38:30 -5.88 -3.49 -515.857447 2 1 -0.4383 iter: 22 22:39:32 -4.53 -3.57 -515.850188 3 1 -0.2005 iter: 23 22:40:35 -4.46 -3.69 -515.858815 3 1 -0.4527 iter: 24 22:41:37 -4.42 -3.49 -515.864510 3 1 -0.5260 iter: 25 22:42:39 -4.29 -3.29 -515.850533 3 1 -0.2711 iter: 26 22:43:41 -3.82 -3.70 -515.841312 2 1 -0.0539 iter: 27 22:44:44 -3.85 -3.27 -515.856821 3 1 -0.3859 iter: 28 22:45:46 -3.75 -3.54 -515.865912 3 1 -0.4859 iter: 29 22:46:48 -4.46 -3.26 -515.853901 3 1 -0.3291 iter: 30 22:47:50 -4.18 -3.78 -515.848200 2 1 -0.2161 iter: 31 22:48:52 -4.46 -3.61 -515.855953 3 1 -0.3302 iter: 32 22:49:54 -5.31 -3.67 -515.856135 2 1 -0.2893 iter: 33 22:50:57 -4.96 -3.66 -515.857243 2 1 -0.4955 iter: 34 22:51:59 -5.40 -3.59 -515.856825 2 1 -0.4485 iter: 35 22:53:01 -5.53 -3.58 -515.856932 2 1 -0.4267 iter: 36 22:54:03 -5.66 -3.65 -515.856225 2 1 -0.4307 iter: 37 22:55:05 -5.94 -3.66 -515.855986 2 1 -0.4165 iter: 38 22:56:07 -5.82 -3.71 -515.855677 2 1 -0.3785 iter: 39 22:57:09 -5.93 -3.81 -515.855310 2 1 -0.3903 iter: 40 22:58:11 -6.00 -3.88 -515.855718 2 1 -0.3733 iter: 41 22:59:14 -5.89 -3.75 -515.855548 3 1 -0.3350 iter: 42 23:00:16 -6.16 -3.87 -515.855317 2 1 -0.3338 iter: 43 23:01:18 -5.63 -3.97 -515.855317 2 1 -0.2804 iter: 44 23:02:20 -5.78 -4.09 -515.856138 2 1 -0.2188 iter: 45 23:03:22 -5.73 -4.03 -515.854761 2 1 -0.3754 iter: 46 23:04:24 -5.90 -4.04 -515.854890 2 1 -0.3968 iter: 47 23:05:27 -6.44 -3.78 -515.854833 2 1 -0.3590 iter: 48 23:06:28 -6.57 -4.16 -515.855041 2 1 -0.3372 Converged after 48 iterations. Dipole moment: (-53.920154, -49.399331, -0.225389) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.371344) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.007007) 1 O ( 0.000000, 0.000000, -0.015585) 2 O ( 0.000000, 0.000000, -0.005088) 3 O ( 0.000000, 0.000000, -0.005083) 4 O ( 0.000000, 0.000000, 0.031392) 5 O ( 0.000000, 0.000000, 0.007621) 6 O ( 0.000000, 0.000000, -0.001884) 7 O ( 0.000000, 0.000000, -0.001832) 8 O ( 0.000000, 0.000000, -0.031796) 9 O ( 0.000000, 0.000000, -0.007657) 10 O ( 0.000000, 0.000000, -0.003731) 11 O ( 0.000000, 0.000000, -0.003867) 12 O ( 0.000000, 0.000000, 0.003785) 13 O ( 0.000000, 0.000000, -0.000222) 14 O ( 0.000000, 0.000000, -0.011967) 15 O ( 0.000000, 0.000000, 0.007342) 16 O ( 0.000000, 0.000000, 0.007363) 17 O ( 0.000000, 0.000000, 0.017118) 18 O ( 0.000000, 0.000000, -0.004013) 19 O ( 0.000000, 0.000000, 0.001782) 20 O ( 0.000000, 0.000000, 0.001824) 21 O ( 0.000000, 0.000000, -0.016042) 22 O ( 0.000000, 0.000000, 0.008412) 23 O ( 0.000000, 0.000000, -0.002298) 24 O ( 0.000000, 0.000000, -0.002413) 25 O ( 0.000000, 0.000000, 0.152959) 26 O ( 0.000000, 0.000000, -0.046024) 27 O ( 0.000000, 0.000000, -0.045796) 28 O ( 0.000000, 0.000000, 0.009019) 29 O ( 0.000000, 0.000000, -0.015854) 30 O ( 0.000000, 0.000000, 0.011816) 31 O ( 0.000000, 0.000000, 0.011847) 32 O ( 0.000000, 0.000000, 0.014339) 33 O ( 0.000000, 0.000000, -0.003948) 34 O ( 0.000000, 0.000000, 0.001570) 35 O ( 0.000000, 0.000000, 0.001598) 36 O ( 0.000000, 0.000000, -0.010273) 37 O ( 0.000000, 0.000000, -0.044768) 38 O ( 0.000000, 0.000000, -0.003747) 39 O ( 0.000000, 0.000000, -0.003832) 40 O ( 0.000000, 0.000000, 0.189793) 41 O ( 0.000000, 0.000000, -0.014918) 42 O ( 0.000000, 0.000000, -0.014862) 43 O ( 0.000000, 0.000000, -0.024026) 44 O ( 0.000000, 0.000000, -0.023695) 45 O ( 0.000000, 0.000000, -0.160758) 46 Ru ( 0.000000, 0.000000, -0.029914) 47 Ru ( 0.000000, 0.000000, 0.500179) 48 Ru ( 0.000000, 0.000000, -0.001536) 49 Ru ( 0.000000, 0.000000, 0.022352) 50 Ru ( 0.000000, 0.000000, -0.249152) 51 Ru ( 0.000000, 0.000000, 0.171541) 52 Ru ( 0.000000, 0.000000, 0.165930) 53 Ru ( 0.000000, 0.000000, 0.467432) 54 Ru ( 0.000000, 0.000000, -0.150754) 55 Ru ( 0.000000, 0.000000, -0.657120) 56 Ru ( 0.000000, 0.000000, 0.038261) 57 Ru ( 0.000000, 0.000000, 0.013454) 58 Ru ( 0.000000, 0.000000, 0.011735) 59 Ru ( 0.000000, 0.000000, 0.008790) 60 Ru ( 0.000000, 0.000000, -0.000643) 61 Ru ( 0.000000, 0.000000, 0.381520) 62 Ru ( 0.000000, 0.000000, -0.711782) 63 Ru ( 0.000000, 0.000000, 0.090183) 64 Ru ( 0.000000, 0.000000, 0.049980) 65 Ru ( 0.000000, 0.000000, -0.096895) 66 Ru ( 0.000000, 0.000000, 0.254274) 67 Ru ( 0.000000, 0.000000, 0.663391) 68 O ( 0.000000, 0.000000, 0.031570) 69 O ( 0.000000, 0.000000, 0.146496) 70 Ni ( 0.000000, 0.000000, -1.117617) 71 Ni ( 0.000000, 0.000000, -0.470232) 72 O ( 0.000000, 0.000000, 0.003787) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.247870 Potential: -543.290773 External: +0.000000 XC: -382.977632 Entropy (-ST): -0.380269 Local: +23.355630 -------------------------- Free energy: -516.045175 Extrapolated: -515.855041 Dipole-layer corrected work functions: 5.663254, 6.347065 eV Spin contamination: 4.163082 electrons Fermi level: -6.00516 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09041 0.28206 -6.12401 0.30502 0 338 -5.99775 0.15434 -6.01346 0.18047 0 339 -5.97319 0.11513 -5.97988 0.12540 0 340 -5.93396 0.06468 -5.92631 0.05707 1 337 -6.05581 0.24454 -6.10874 0.29604 1 338 -6.01012 0.17492 -6.00491 0.16626 1 339 -5.99762 0.15413 -5.98688 0.13653 1 340 -5.92269 0.05373 -5.96269 0.09986 No gap Forces in eV/Ang: 0 O -0.00102 -0.01959 -0.38609 1 O 0.00033 0.02615 0.45887 2 O -0.51860 0.01303 -0.69275 3 O 0.51902 0.01305 -0.69248 4 O 0.00045 -0.01009 0.02000 5 O 0.00126 0.02254 0.40163 6 O 0.00172 -0.00123 -0.08447 7 O -0.00290 -0.00266 -0.08849 8 O 0.00085 -0.00184 0.00484 9 O -0.00223 0.01717 -0.01138 10 O -0.00789 0.00468 -0.00192 11 O 0.00481 0.00425 -0.00288 12 O -0.01683 -0.00416 0.00504 13 O 0.00023 -0.03076 -0.36216 14 O 0.00110 -0.00488 0.49819 15 O -0.47171 0.01212 -0.68661 16 O 0.47122 0.01205 -0.68660 17 O 0.00342 0.00449 -0.02473 18 O 0.00016 0.02567 0.29132 19 O -0.03391 0.00847 -0.00516 20 O 0.03213 0.00846 -0.00928 21 O -0.00602 -0.02759 -0.00136 22 O -0.00212 -0.00760 -0.00352 23 O 0.00519 0.00353 -0.00668 24 O -0.01016 0.00513 -0.00937 25 O -0.00410 -0.03006 0.01807 26 O -0.01618 -0.04704 -0.01206 27 O 0.01506 -0.03658 -0.02142 28 O 0.00049 0.05177 -0.31724 29 O 0.00113 -0.04270 0.60801 30 O -0.48976 -0.02240 -0.68484 31 O 0.49022 -0.02216 -0.68456 32 O -0.00112 -0.00785 0.01573 33 O -0.00009 -0.03208 0.31903 34 O 0.00472 0.00460 -0.07792 35 O -0.00609 0.00652 -0.08211 36 O -0.00408 0.04300 -0.03299 37 O -0.00056 -0.00521 -0.01704 38 O -0.00778 -0.00381 -0.00577 39 O 0.00448 -0.00344 -0.00809 40 O -0.00598 0.03690 0.00463 41 O -0.00026 0.03010 0.00663 42 O -0.01055 0.03562 0.00551 43 O 0.00015 -0.04169 1.43488 44 O 0.00027 0.03289 1.42598 45 O 0.00001 0.01860 1.37139 46 Ru -0.00007 -0.00755 1.72323 47 Ru -0.00081 0.02223 -2.34595 48 Ru -0.00112 -0.00905 0.30768 49 Ru 0.00251 -0.09003 -0.33064 50 Ru -0.00173 -0.00826 -0.00406 51 Ru -0.00133 -0.00333 -0.00569 52 Ru -0.00007 0.02755 -0.02699 53 Ru -0.00327 -0.05663 0.00365 54 Ru 0.00009 -0.02353 1.67731 55 Ru -0.00042 -0.03389 -2.41567 56 Ru -0.00406 -0.02446 0.41172 57 Ru 0.00060 0.02581 -0.38668 58 Ru -0.00322 0.01389 0.00215 59 Ru -0.00345 -0.01766 0.02492 60 Ru -0.00045 -0.01450 -0.00439 61 Ru 0.00010 0.02729 1.64981 62 Ru -0.00096 0.00543 -2.48664 63 Ru -0.00378 0.07246 0.40269 64 Ru 0.00180 0.04156 -0.30437 65 Ru -0.00347 -0.01299 -0.01248 66 Ru -0.00185 0.01034 0.01429 67 Ru -0.00081 0.00832 0.02086 68 O 0.00222 0.00274 0.01544 69 O 0.00550 0.01094 0.00670 70 Ni -0.00355 -0.00626 -0.00235 71 Ni -0.00538 -0.01897 -0.00723 72 O 0.01229 0.00094 0.01138 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196597 -0.000010 20.157704 ( 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 -0.007260 0.008163 23.473333 ( 0.0000, 0.0000, 0.0000) 9 O 3.195955 0.006890 22.811628 ( 0.0000, 0.0000, 0.0000) 10 O 1.245050 1.533649 21.427932 ( 0.0000, 0.0000, 0.0000) 11 O 5.146550 1.532783 21.425275 ( 0.0000, 0.0000, 0.0000) 12 O 4.434041 1.599205 24.708960 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195277 3.099438 20.182799 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.012680 3.129520 23.309158 ( 0.0000, 0.0000, 0.0000) 22 O 3.196484 3.111716 22.679105 ( 0.0000, 0.0000, 0.0000) 23 O 1.242383 4.663377 21.401824 ( 0.0000, 0.0000, 0.0000) 24 O 5.143909 4.663479 21.393949 ( 0.0000, 0.0000, 0.0000) 25 O -0.001206 3.077137 25.798482 ( 0.0000, 0.0000, 0.0000) 26 O 4.409129 4.645778 24.717690 ( 0.0000, 0.0000, 0.0000) 27 O 1.979131 4.644105 24.709990 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195013 6.233839 20.175592 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009386 6.167054 23.337218 ( 0.0000, 0.0000, 0.0000) 37 O 3.196257 6.234690 22.577311 ( 0.0000, 0.0000, 0.0000) 38 O 1.232157 7.791581 21.437052 ( 0.0000, 0.0000, 0.0000) 39 O 5.158468 7.792699 21.433070 ( 0.0000, 0.0000, 0.0000) 40 O -0.003059 6.161278 25.831430 ( 0.0000, 0.0000, 0.0000) 41 O 4.443255 7.741066 24.759640 ( 0.0000, 0.0000, 0.0000) 42 O 1.941795 7.742421 24.756011 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002032 0.002417 21.446951 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195911 1.540960 21.482684 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193147 -0.030752 24.871127 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003974 1.682856 24.599750 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003263 3.096752 21.400575 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194200 4.643859 21.442881 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193756 3.181784 25.027522 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003515 6.229937 21.414693 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195658 7.820037 21.457771 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005235 7.580819 24.670827 ( 0.0000, 0.0000, 0.0000) 68 O 3.185050 3.075936 26.703718 ( 0.0000, 0.0000, 0.0000) 69 O 3.193134 0.092671 26.578740 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193656 6.201046 24.517824 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004139 4.612486 24.657943 ( 0.0000, 0.0000, 1.1000) 72 O 1.954321 1.598655 24.702537 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:08:44 -2.95 +inf -518.736045 3 1 -0.0005 iter: 2 23:09:46 -2.01 -1.90 -544.422617 4 1 -0.4746 iter: 3 23:10:48 -2.21 -1.38 -516.023380 4 1 -0.3142 iter: 4 23:11:51 -3.20 -2.52 -515.898849 3 1 -0.2404 iter: 5 23:12:53 -3.77 -2.73 -515.830963 3 1 -0.2273 iter: 6 23:13:55 -4.18 -3.07 -515.816590 2 1 -0.2612 iter: 7 23:14:57 -4.35 -3.18 -515.833405 2 1 -0.1847 iter: 8 23:15:59 -3.94 -3.26 -515.858886 2 1 -0.0375 iter: 9 23:17:01 -4.29 -3.17 -515.863593 3 1 +0.0166 iter: 10 23:18:04 -5.30 -3.20 -515.855841 2 1 -0.0184 iter: 11 23:19:06 -4.74 -3.31 -515.841495 3 1 -0.2390 iter: 12 23:20:08 -5.20 -3.40 -515.845733 2 1 -0.2369 iter: 13 23:21:10 -4.74 -3.47 -515.853555 3 1 -0.2192 iter: 14 23:22:12 -5.07 -3.39 -515.847638 2 1 -0.2174 iter: 15 23:23:15 -5.19 -3.57 -515.845734 2 1 -0.2085 iter: 16 23:24:17 -4.73 -3.49 -515.838446 2 1 -0.2201 iter: 17 23:25:19 -4.51 -3.33 -515.848396 3 1 -0.1837 iter: 18 23:26:21 -5.34 -3.57 -515.848474 2 1 -0.1662 iter: 19 23:27:24 -5.07 -3.57 -515.852391 2 1 -0.0540 iter: 20 23:28:26 -5.44 -3.48 -515.853567 2 1 -0.0482 iter: 21 23:29:28 -4.85 -3.59 -515.846871 3 1 -0.0840 iter: 22 23:30:30 -5.28 -3.41 -515.846660 2 1 -0.1072 iter: 23 23:31:32 -5.72 -3.46 -515.849245 2 1 -0.0816 iter: 24 23:32:35 -5.35 -3.45 -515.851748 3 1 -0.0552 iter: 25 23:33:37 -5.01 -3.53 -515.845154 2 1 -0.1548 iter: 26 23:34:39 -5.43 -3.47 -515.847046 2 1 -0.2126 iter: 27 23:35:41 -5.17 -3.44 -515.848195 2 1 -0.3469 iter: 28 23:36:44 -4.78 -3.64 -515.844944 2 1 -0.0233 iter: 29 23:37:46 -4.77 -3.54 -515.848896 2 1 -0.2258 iter: 30 23:38:48 -4.46 -3.64 -515.858439 3 1 -0.4664 iter: 31 23:39:50 -4.26 -3.25 -515.846846 3 1 -0.0192 iter: 32 23:40:52 -4.82 -3.61 -515.851866 3 1 -0.0981 iter: 33 23:41:54 -5.31 -3.74 -515.854705 2 1 -0.0120 iter: 34 23:42:57 -5.44 -3.55 -515.855480 2 1 -0.0608 iter: 35 23:43:59 -4.20 -3.68 -515.847642 3 1 +0.3264 iter: 36 23:45:01 -3.74 -3.34 -515.864381 3 1 -0.2805 iter: 37 23:46:03 -3.51 -3.33 -515.889623 3 1 -0.5656 iter: 38 23:47:05 -3.81 -3.00 -515.858535 3 1 -0.0204 iter: 39 23:48:07 -3.83 -3.58 -515.858141 2 1 +0.1931 iter: 40 23:49:10 -4.12 -3.57 -515.864589 3 1 -0.3783 iter: 41 23:50:12 -4.21 -3.29 -515.865990 2 1 -0.4642 iter: 42 23:51:14 -4.37 -3.29 -515.873204 3 1 -0.5834 iter: 43 23:52:16 -5.32 -3.17 -515.871975 2 1 -0.5073 iter: 44 23:53:19 -4.98 -3.17 -515.876440 2 1 -0.6516 iter: 45 23:54:21 -4.42 -3.12 -515.910380 3 1 -0.8032 iter: 46 23:55:23 -4.41 -2.73 -515.873156 3 1 -0.6837 iter: 47 23:56:25 -4.75 -3.15 -515.857293 3 1 -0.6443 iter: 48 23:57:27 -5.03 -3.26 -515.855025 2 1 -0.5619 iter: 49 23:58:29 -5.09 -3.35 -515.853068 3 1 -0.6356 iter: 50 23:59:31 -4.71 -3.41 -515.855738 3 1 -0.5102 iter: 51 00:00:34 -5.01 -3.28 -515.854811 3 1 -0.4454 iter: 52 00:01:36 -5.26 -3.57 -515.855167 3 1 -0.3948 iter: 53 00:02:38 -5.13 -3.57 -515.858158 2 1 -0.2409 iter: 54 00:03:40 -5.10 -3.61 -515.853444 2 1 -0.5174 iter: 55 00:04:42 -5.07 -3.73 -515.854967 2 1 -0.6337 iter: 56 00:05:45 -5.36 -3.74 -515.856864 2 1 -0.6244 iter: 57 00:06:47 -5.50 -3.50 -515.853623 3 1 -0.5780 iter: 58 00:07:49 -5.66 -3.72 -515.854080 2 1 -0.5113 iter: 59 00:08:51 -5.97 -3.84 -515.854115 2 1 -0.5410 iter: 60 00:09:53 -5.78 -3.73 -515.854118 2 1 -0.5003 iter: 61 00:10:56 -5.44 -3.79 -515.854195 2 1 -0.5238 iter: 62 00:11:58 -5.15 -3.82 -515.854952 2 1 -0.4902 iter: 63 00:13:00 -4.70 -3.70 -515.857587 2 1 -0.4014 iter: 64 00:14:02 -5.38 -3.40 -515.859838 2 1 -0.3983 iter: 65 00:15:04 -5.53 -3.32 -515.862059 2 1 -0.3892 iter: 66 00:16:07 -4.98 -3.25 -515.857154 2 1 -0.4485 iter: 67 00:17:09 -5.54 -3.40 -515.854862 2 1 -0.4454 iter: 68 00:18:11 -5.52 -3.60 -515.854270 2 1 -0.4608 iter: 69 00:19:13 -5.82 -3.75 -515.854240 2 1 -0.4559 iter: 70 00:20:15 -5.70 -3.76 -515.854427 3 1 -0.4426 iter: 71 00:21:18 -6.03 -3.82 -515.854418 2 1 -0.4539 iter: 72 00:22:20 -6.13 -3.75 -515.854319 2 1 -0.4570 iter: 73 00:23:22 -6.07 -3.80 -515.854573 2 1 -0.4627 iter: 74 00:24:24 -5.94 -3.76 -515.855082 3 1 -0.4559 iter: 75 00:25:26 -5.96 -3.61 -515.854422 2 1 -0.4631 iter: 76 00:26:28 -6.30 -3.83 -515.854276 2 1 -0.4632 iter: 77 00:27:30 -6.40 -3.92 -515.854209 2 1 -0.4609 iter: 78 00:28:32 -6.37 -4.05 -515.853865 2 1 -0.4715 Converged after 78 iterations. Dipole moment: (-53.780052, -49.602687, -0.226409) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.468654) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006868) 1 O ( 0.000000, 0.000000, -0.017332) 2 O ( 0.000000, 0.000000, -0.005400) 3 O ( 0.000000, 0.000000, -0.005395) 4 O ( 0.000000, 0.000000, 0.031682) 5 O ( 0.000000, 0.000000, 0.007391) 6 O ( 0.000000, 0.000000, -0.001847) 7 O ( 0.000000, 0.000000, -0.001785) 8 O ( 0.000000, 0.000000, -0.031608) 9 O ( 0.000000, 0.000000, -0.008310) 10 O ( 0.000000, 0.000000, -0.004032) 11 O ( 0.000000, 0.000000, -0.004180) 12 O ( 0.000000, 0.000000, 0.003415) 13 O ( 0.000000, 0.000000, -0.000385) 14 O ( 0.000000, 0.000000, -0.013948) 15 O ( 0.000000, 0.000000, 0.007934) 16 O ( 0.000000, 0.000000, 0.007959) 17 O ( 0.000000, 0.000000, 0.017022) 18 O ( 0.000000, 0.000000, -0.004338) 19 O ( 0.000000, 0.000000, 0.001638) 20 O ( 0.000000, 0.000000, 0.001679) 21 O ( 0.000000, 0.000000, -0.015567) 22 O ( 0.000000, 0.000000, 0.008506) 23 O ( 0.000000, 0.000000, -0.002387) 24 O ( 0.000000, 0.000000, -0.002495) 25 O ( 0.000000, 0.000000, 0.153332) 26 O ( 0.000000, 0.000000, -0.046377) 27 O ( 0.000000, 0.000000, -0.046135) 28 O ( 0.000000, 0.000000, 0.011265) 29 O ( 0.000000, 0.000000, -0.017510) 30 O ( 0.000000, 0.000000, 0.012379) 31 O ( 0.000000, 0.000000, 0.012412) 32 O ( 0.000000, 0.000000, 0.014389) 33 O ( 0.000000, 0.000000, -0.003663) 34 O ( 0.000000, 0.000000, 0.001387) 35 O ( 0.000000, 0.000000, 0.001417) 36 O ( 0.000000, 0.000000, -0.010996) 37 O ( 0.000000, 0.000000, -0.044577) 38 O ( 0.000000, 0.000000, -0.004147) 39 O ( 0.000000, 0.000000, -0.004227) 40 O ( 0.000000, 0.000000, 0.190511) 41 O ( 0.000000, 0.000000, -0.014935) 42 O ( 0.000000, 0.000000, -0.014884) 43 O ( 0.000000, 0.000000, -0.036275) 44 O ( 0.000000, 0.000000, -0.037461) 45 O ( 0.000000, 0.000000, -0.155393) 46 Ru ( 0.000000, 0.000000, -0.028358) 47 Ru ( 0.000000, 0.000000, 0.398037) 48 Ru ( 0.000000, 0.000000, 0.000475) 49 Ru ( 0.000000, 0.000000, 0.024095) 50 Ru ( 0.000000, 0.000000, -0.260636) 51 Ru ( 0.000000, 0.000000, 0.170042) 52 Ru ( 0.000000, 0.000000, 0.165593) 53 Ru ( 0.000000, 0.000000, 0.470306) 54 Ru ( 0.000000, 0.000000, -0.147292) 55 Ru ( 0.000000, 0.000000, -0.642395) 56 Ru ( 0.000000, 0.000000, 0.039229) 57 Ru ( 0.000000, 0.000000, 0.014696) 58 Ru ( 0.000000, 0.000000, 0.012854) 59 Ru ( 0.000000, 0.000000, 0.010089) 60 Ru ( 0.000000, 0.000000, 0.001248) 61 Ru ( 0.000000, 0.000000, 0.388157) 62 Ru ( 0.000000, 0.000000, -0.687567) 63 Ru ( 0.000000, 0.000000, 0.087262) 64 Ru ( 0.000000, 0.000000, 0.047840) 65 Ru ( 0.000000, 0.000000, -0.099540) 66 Ru ( 0.000000, 0.000000, 0.260332) 67 Ru ( 0.000000, 0.000000, 0.667912) 68 O ( 0.000000, 0.000000, 0.032296) 69 O ( 0.000000, 0.000000, 0.148502) 70 Ni ( 0.000000, 0.000000, -1.125928) 71 Ni ( 0.000000, 0.000000, -0.477283) 72 O ( 0.000000, 0.000000, 0.003404) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.990338 Potential: -544.010354 External: +0.000000 XC: -383.001413 Entropy (-ST): -0.380831 Local: +23.357980 -------------------------- Free energy: -516.044281 Extrapolated: -515.853865 Dipole-layer corrected work functions: 5.664165, 6.351072 eV Spin contamination: 4.073321 electrons Fermi level: -6.00762 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.08851 0.27816 -6.12545 0.30448 0 338 -5.99398 0.14408 -6.01439 0.17793 0 339 -5.97457 0.11351 -5.99546 0.14649 0 340 -5.93514 0.06336 -5.92862 0.05693 1 337 -6.05470 0.23981 -6.11237 0.29681 1 338 -6.01051 0.17148 -6.01063 0.17168 1 339 -5.99590 0.14722 -6.00459 0.16163 1 340 -5.92309 0.05190 -5.96237 0.09602 No gap Forces in eV/Ang: 0 O -0.00107 -0.02234 -0.38178 1 O 0.00023 0.01680 0.44442 2 O -0.50736 0.01339 -0.69304 3 O 0.50780 0.01341 -0.69277 4 O -0.00162 -0.00010 -0.01122 5 O 0.00110 0.02312 0.40386 6 O 0.00209 -0.00198 -0.08402 7 O -0.00317 -0.00329 -0.08778 8 O 0.00181 -0.01260 -0.01836 9 O -0.00191 0.02273 -0.00913 10 O -0.01090 0.01162 -0.00592 11 O 0.00920 0.01241 -0.00679 12 O -0.00906 -0.00953 -0.00085 13 O 0.00022 -0.02787 -0.35935 14 O 0.00082 0.00358 0.47786 15 O -0.48805 0.01089 -0.68635 16 O 0.48754 0.01085 -0.68638 17 O -0.00103 0.00310 -0.00550 18 O -0.00013 0.02584 0.28861 19 O -0.03209 0.00799 -0.00755 20 O 0.03042 0.00768 -0.01142 21 O -0.00167 -0.03624 0.02487 22 O -0.00131 -0.02245 0.02228 23 O 0.00789 0.00350 -0.00505 24 O -0.00822 0.00448 -0.00706 25 O -0.00239 -0.05006 -0.02066 26 O -0.01374 -0.01736 -0.01430 27 O 0.01168 -0.00568 -0.00912 28 O 0.00051 0.05045 -0.31815 29 O 0.00113 -0.03736 0.60859 30 O -0.50965 -0.02127 -0.68741 31 O 0.51011 -0.02106 -0.68714 32 O -0.00086 -0.01264 0.01845 33 O -0.00036 -0.03614 0.31177 34 O 0.00648 0.00597 -0.08053 35 O -0.00788 0.00802 -0.08480 36 O -0.00377 0.02198 0.02333 37 O -0.00174 -0.00241 0.02368 38 O -0.00638 -0.01248 -0.00444 39 O 0.00379 -0.01244 -0.00586 40 O -0.00491 0.01577 0.01536 41 O -0.02380 -0.00870 -0.01024 42 O 0.01516 -0.00081 -0.00934 43 O 0.00009 -0.08328 1.43851 44 O 0.00024 0.07251 1.45057 45 O -0.00003 0.02210 1.40538 46 Ru -0.00008 0.01118 1.73356 47 Ru -0.00075 0.02204 -2.29875 48 Ru -0.00083 -0.01384 0.30271 49 Ru 0.00258 -0.09202 -0.32510 50 Ru -0.00150 0.00672 -0.01378 51 Ru -0.00123 0.01177 -0.00425 52 Ru -0.00225 0.00924 -0.00814 53 Ru -0.00428 -0.00044 0.02987 54 Ru 0.00007 -0.03969 1.68345 55 Ru -0.00040 -0.06404 -2.42554 56 Ru -0.00313 -0.02485 0.40780 57 Ru 0.00058 0.02493 -0.38500 58 Ru -0.00330 -0.00385 0.00904 59 Ru -0.00291 -0.00918 -0.00508 60 Ru -0.00199 0.00056 0.02556 61 Ru 0.00008 0.02328 1.62452 62 Ru -0.00097 0.03545 -2.49201 63 Ru -0.00388 0.07597 0.41056 64 Ru 0.00195 0.04678 -0.29857 65 Ru -0.00340 0.00685 -0.01504 66 Ru -0.00219 -0.00301 0.02020 67 Ru -0.00525 -0.01185 0.01010 68 O 0.00003 -0.00099 -0.01085 69 O 0.00432 0.00671 0.00670 70 Ni -0.00163 0.01903 -0.00172 71 Ni -0.00180 -0.00118 -0.01729 72 O 0.00934 -0.00870 0.00491 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196565 0.000044 20.157670 ( 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 -0.007282 0.007763 23.473219 ( 0.0000, 0.0000, 0.0000) 9 O 3.195901 0.007072 22.811646 ( 0.0000, 0.0000, 0.0000) 10 O 1.244814 1.533894 21.428029 ( 0.0000, 0.0000, 0.0000) 11 O 5.146725 1.533035 21.425360 ( 0.0000, 0.0000, 0.0000) 12 O 4.433930 1.599103 24.709244 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195258 3.099469 20.182742 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.012862 3.128992 23.309765 ( 0.0000, 0.0000, 0.0000) 22 O 3.196393 3.111287 22.679882 ( 0.0000, 0.0000, 0.0000) 23 O 1.242525 4.663370 21.401834 ( 0.0000, 0.0000, 0.0000) 24 O 5.143691 4.663481 21.393872 ( 0.0000, 0.0000, 0.0000) 25 O -0.001321 3.077177 25.797984 ( 0.0000, 0.0000, 0.0000) 26 O 4.408654 4.645848 24.717461 ( 0.0000, 0.0000, 0.0000) 27 O 1.979414 4.644060 24.709843 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194984 6.233545 20.176003 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009512 6.167383 23.337600 ( 0.0000, 0.0000, 0.0000) 37 O 3.196212 6.234647 22.577620 ( 0.0000, 0.0000, 0.0000) 38 O 1.231993 7.791329 21.437035 ( 0.0000, 0.0000, 0.0000) 39 O 5.158568 7.792450 21.433014 ( 0.0000, 0.0000, 0.0000) 40 O -0.003210 6.160603 25.831602 ( 0.0000, 0.0000, 0.0000) 41 O 4.442990 7.741020 24.759500 ( 0.0000, 0.0000, 0.0000) 42 O 1.941973 7.742457 24.755975 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002072 0.002438 21.447026 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195871 1.541032 21.482898 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193133 -0.030509 24.871018 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004065 1.683156 24.600284 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003342 3.096707 21.400729 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194123 4.643644 21.443003 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193708 3.182152 25.027534 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003594 6.229912 21.414416 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195611 7.820099 21.458059 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005309 7.580154 24.671085 ( 0.0000, 0.0000, 0.0000) 68 O 3.185067 3.075990 26.703392 ( 0.0000, 0.0000, 0.0000) 69 O 3.193249 0.092640 26.578746 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193605 6.201574 24.517867 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004234 4.612634 24.657060 ( 0.0000, 0.0000, 1.1000) 72 O 1.954433 1.598554 24.702967 ( 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 00:30:48 -4.19 +inf -515.964469 3 1 -0.4413 iter: 2 00:31:50 -3.41 -2.60 -516.599980 3 1 -0.5778 iter: 3 00:32:52 -3.50 -2.19 -515.862478 3 1 -0.3721 iter: 4 00:33:54 -4.54 -3.22 -515.856751 3 1 -0.3151 iter: 5 00:34:56 -4.90 -3.62 -515.857186 2 1 -0.2319 iter: 6 00:35:58 -5.51 -3.78 -515.856109 2 1 -0.2885 iter: 7 00:37:00 -5.65 -3.84 -515.855389 2 1 -0.3856 iter: 8 00:38:03 -5.69 -3.84 -515.855311 2 1 -0.3940 iter: 9 00:39:05 -6.14 -3.85 -515.855384 2 1 -0.3692 iter: 10 00:40:08 -6.34 -3.96 -515.855348 2 1 -0.3506 iter: 11 00:41:10 -6.57 -4.00 -515.855282 2 1 -0.3470 iter: 12 00:42:12 -5.88 -4.05 -515.855535 2 1 -0.2990 iter: 13 00:43:15 -5.88 -3.99 -515.855723 2 1 -0.3101 iter: 14 00:44:17 -5.53 -3.99 -515.855503 2 1 -0.2470 iter: 15 00:45:19 -5.61 -3.96 -515.856538 3 1 -0.2292 iter: 16 00:46:21 -5.25 -3.90 -515.855060 3 1 -0.2291 iter: 17 00:47:23 -5.24 -3.82 -515.855096 2 1 -0.1973 iter: 18 00:48:25 -5.89 -3.69 -515.855671 2 1 -0.1499 iter: 19 00:49:28 -5.71 -3.80 -515.854468 2 1 -0.2095 iter: 20 00:50:30 -5.64 -3.59 -515.854954 2 1 -0.1751 iter: 21 00:51:32 -5.55 -3.90 -515.856095 2 1 -0.1303 iter: 22 00:52:34 -5.52 -3.75 -515.853696 2 1 -0.2522 iter: 23 00:53:37 -5.94 -3.83 -515.854387 2 1 -0.2717 iter: 24 00:54:39 -5.87 -3.74 -515.854264 3 1 -0.2815 iter: 25 00:55:41 -6.26 -3.85 -515.853767 2 1 -0.2563 iter: 26 00:56:44 -6.37 -4.09 -515.854411 2 1 -0.2225 Converged after 26 iterations. Dipole moment: (-53.729144, -49.611177, -0.226794) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.247884) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008049) 1 O ( 0.000000, 0.000000, -0.015837) 2 O ( 0.000000, 0.000000, -0.004055) 3 O ( 0.000000, 0.000000, -0.004049) 4 O ( 0.000000, 0.000000, 0.031990) 5 O ( 0.000000, 0.000000, 0.007170) 6 O ( 0.000000, 0.000000, -0.001756) 7 O ( 0.000000, 0.000000, -0.001695) 8 O ( 0.000000, 0.000000, -0.031886) 9 O ( 0.000000, 0.000000, -0.007352) 10 O ( 0.000000, 0.000000, -0.004180) 11 O ( 0.000000, 0.000000, -0.004332) 12 O ( 0.000000, 0.000000, 0.003807) 13 O ( 0.000000, 0.000000, 0.000043) 14 O ( 0.000000, 0.000000, -0.012491) 15 O ( 0.000000, 0.000000, 0.008716) 16 O ( 0.000000, 0.000000, 0.008740) 17 O ( 0.000000, 0.000000, 0.016922) 18 O ( 0.000000, 0.000000, -0.004566) 19 O ( 0.000000, 0.000000, 0.001825) 20 O ( 0.000000, 0.000000, 0.001867) 21 O ( 0.000000, 0.000000, -0.014959) 22 O ( 0.000000, 0.000000, 0.008612) 23 O ( 0.000000, 0.000000, -0.002531) 24 O ( 0.000000, 0.000000, -0.002641) 25 O ( 0.000000, 0.000000, 0.154778) 26 O ( 0.000000, 0.000000, -0.046677) 27 O ( 0.000000, 0.000000, -0.046430) 28 O ( 0.000000, 0.000000, 0.011831) 29 O ( 0.000000, 0.000000, -0.013589) 30 O ( 0.000000, 0.000000, 0.013817) 31 O ( 0.000000, 0.000000, 0.013851) 32 O ( 0.000000, 0.000000, 0.014166) 33 O ( 0.000000, 0.000000, -0.004157) 34 O ( 0.000000, 0.000000, 0.001436) 35 O ( 0.000000, 0.000000, 0.001466) 36 O ( 0.000000, 0.000000, -0.010635) 37 O ( 0.000000, 0.000000, -0.044290) 38 O ( 0.000000, 0.000000, -0.004224) 39 O ( 0.000000, 0.000000, -0.004307) 40 O ( 0.000000, 0.000000, 0.191286) 41 O ( 0.000000, 0.000000, -0.014323) 42 O ( 0.000000, 0.000000, -0.014256) 43 O ( 0.000000, 0.000000, -0.020223) 44 O ( 0.000000, 0.000000, -0.030063) 45 O ( 0.000000, 0.000000, -0.152695) 46 Ru ( 0.000000, 0.000000, -0.012819) 47 Ru ( 0.000000, 0.000000, 0.437804) 48 Ru ( 0.000000, 0.000000, -0.001537) 49 Ru ( 0.000000, 0.000000, 0.023975) 50 Ru ( 0.000000, 0.000000, -0.266307) 51 Ru ( 0.000000, 0.000000, 0.174190) 52 Ru ( 0.000000, 0.000000, 0.160387) 53 Ru ( 0.000000, 0.000000, 0.477613) 54 Ru ( 0.000000, 0.000000, -0.138662) 55 Ru ( 0.000000, 0.000000, -0.644257) 56 Ru ( 0.000000, 0.000000, 0.038523) 57 Ru ( 0.000000, 0.000000, 0.015964) 58 Ru ( 0.000000, 0.000000, 0.013463) 59 Ru ( 0.000000, 0.000000, 0.007548) 60 Ru ( 0.000000, 0.000000, 0.000604) 61 Ru ( 0.000000, 0.000000, 0.403424) 62 Ru ( 0.000000, 0.000000, -0.616416) 63 Ru ( 0.000000, 0.000000, 0.087964) 64 Ru ( 0.000000, 0.000000, 0.047929) 65 Ru ( 0.000000, 0.000000, -0.100886) 66 Ru ( 0.000000, 0.000000, 0.266868) 67 Ru ( 0.000000, 0.000000, 0.674288) 68 O ( 0.000000, 0.000000, 0.032335) 69 O ( 0.000000, 0.000000, 0.144894) 70 Ni ( 0.000000, 0.000000, -1.127241) 71 Ni ( 0.000000, 0.000000, -0.478944) 72 O ( 0.000000, 0.000000, 0.003796) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.455102 Potential: -543.493367 External: +0.000000 XC: -382.983771 Entropy (-ST): -0.380114 Local: +23.357683 -------------------------- Free energy: -516.044468 Extrapolated: -515.854411 Dipole-layer corrected work functions: 5.663603, 6.351677 eV Spin contamination: 4.168761 electrons Fermi level: -6.00764 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09108 0.28047 -6.12439 0.30391 0 338 -6.00775 0.16685 -6.00931 0.16945 0 339 -5.97682 0.11686 -5.98271 0.12596 0 340 -5.93672 0.06497 -5.92685 0.05526 1 337 -6.06185 0.24909 -6.10949 0.29488 1 338 -6.01857 0.18481 -6.00243 0.15799 1 339 -6.00431 0.16113 -5.99140 0.13983 1 340 -5.92727 0.05565 -5.95997 0.09274 No gap Forces in eV/Ang: 0 O -0.00109 -0.01894 -0.37371 1 O 0.00024 0.01640 0.44025 2 O -0.50214 0.01272 -0.69606 3 O 0.50257 0.01274 -0.69580 4 O -0.00203 -0.01243 0.00062 5 O 0.00099 0.02364 0.40222 6 O 0.00257 -0.00032 -0.07807 7 O -0.00375 -0.00164 -0.08191 8 O 0.00078 -0.01975 -0.02239 9 O -0.00356 0.02613 -0.00929 10 O -0.01440 0.01320 -0.00162 11 O 0.01126 0.01436 -0.00318 12 O -0.01020 -0.02313 0.00127 13 O 0.00021 -0.03197 -0.35620 14 O 0.00081 0.00657 0.50849 15 O -0.48265 0.01687 -0.68837 16 O 0.48213 0.01683 -0.68839 17 O -0.00104 0.00668 -0.00778 18 O -0.00014 0.02610 0.29086 19 O -0.03112 0.00801 0.00021 20 O 0.02934 0.00771 -0.00374 21 O -0.00683 -0.04642 0.03382 22 O -0.00303 -0.02960 0.03023 23 O 0.00987 0.00233 -0.00227 24 O -0.01220 0.00393 -0.00610 25 O -0.00479 -0.06058 -0.01578 26 O -0.01030 -0.03437 -0.01899 27 O 0.00824 -0.02348 -0.01345 28 O 0.00048 0.05149 -0.30271 29 O 0.00115 -0.03972 0.58787 30 O -0.47780 -0.02711 -0.68216 31 O 0.47826 -0.02686 -0.68186 32 O -0.00217 -0.01741 0.03377 33 O -0.00034 -0.03644 0.31791 34 O 0.00489 0.00447 -0.07574 35 O -0.00636 0.00652 -0.08011 36 O -0.00650 0.04051 0.03060 37 O -0.00294 -0.00031 0.03203 38 O -0.01003 -0.01332 -0.00232 39 O 0.00660 -0.01411 -0.00468 40 O -0.00835 0.02072 0.01828 41 O -0.01816 -0.00343 -0.00896 42 O 0.00634 0.00496 -0.00679 43 O 0.00012 -0.04343 1.49604 44 O 0.00026 0.05295 1.45507 45 O 0.00000 -0.00221 1.43555 46 Ru -0.00007 -0.00189 1.71866 47 Ru -0.00073 0.03869 -2.33635 48 Ru -0.00088 -0.00678 0.29766 49 Ru 0.00274 -0.09121 -0.32536 50 Ru -0.00060 0.00487 -0.00890 51 Ru -0.00112 0.00892 -0.00549 52 Ru -0.00238 0.00393 0.00987 53 Ru -0.00242 -0.01606 0.01777 54 Ru 0.00008 -0.03520 1.67893 55 Ru -0.00041 -0.11958 -2.41908 56 Ru -0.00294 -0.02627 0.40658 57 Ru 0.00073 0.02512 -0.38283 58 Ru -0.00155 -0.00592 0.00768 59 Ru -0.00166 -0.00075 0.00074 60 Ru -0.00125 0.00053 0.01988 61 Ru 0.00010 0.03341 1.63362 62 Ru -0.00102 0.07898 -2.44032 63 Ru -0.00393 0.07150 0.40501 64 Ru 0.00213 0.04551 -0.30098 65 Ru -0.00159 0.00833 -0.00685 66 Ru -0.00169 -0.00532 0.01965 67 Ru -0.00364 0.00716 0.00575 68 O 0.00117 -0.00143 -0.00454 69 O 0.00730 0.00536 0.00038 70 Ni -0.00191 0.01104 0.00116 71 Ni -0.00331 -0.00635 -0.00260 72 O 0.01078 -0.01990 0.01010 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.195109 0.001846 20.156979 ( 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 -0.008360 -0.009841 23.468451 ( 0.0000, 0.0000, 0.0000) 9 O 3.193214 0.015010 22.813345 ( 0.0000, 0.0000, 0.0000) 10 O 1.233861 1.544650 21.433060 ( 0.0000, 0.0000, 0.0000) 11 O 5.154577 1.543979 21.429760 ( 0.0000, 0.0000, 0.0000) 12 O 4.428522 1.594047 24.722557 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194642 3.100399 20.180143 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.021989 3.104496 23.337134 ( 0.0000, 0.0000, 0.0000) 22 O 3.191918 3.091586 22.714359 ( 0.0000, 0.0000, 0.0000) 23 O 1.248755 4.662843 21.402071 ( 0.0000, 0.0000, 0.0000) 24 O 5.133360 4.663454 21.389821 ( 0.0000, 0.0000, 0.0000) 25 O -0.006993 3.078666 25.776555 ( 0.0000, 0.0000, 0.0000) 26 O 4.387362 4.646859 24.706825 ( 0.0000, 0.0000, 0.0000) 27 O 1.991979 4.640134 24.702370 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193536 6.220439 20.195176 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.015652 6.184100 23.353647 ( 0.0000, 0.0000, 0.0000) 37 O 3.194003 6.233320 22.590870 ( 0.0000, 0.0000, 0.0000) 38 O 1.224226 7.780153 21.436266 ( 0.0000, 0.0000, 0.0000) 39 O 5.163081 7.781505 21.430184 ( 0.0000, 0.0000, 0.0000) 40 O -0.010683 6.131353 25.837930 ( 0.0000, 0.0000, 0.0000) 41 O 4.431852 7.740815 24.753769 ( 0.0000, 0.0000, 0.0000) 42 O 1.948657 7.746095 24.755135 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003930 0.003056 21.451193 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194002 1.543202 21.492797 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192493 -0.018271 24.867674 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008276 1.696416 24.623939 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.007021 3.094670 21.407410 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190483 4.634344 21.448711 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191480 3.199024 25.028109 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.007310 6.228657 21.401897 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193390 7.823690 21.470685 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008596 7.551241 24.681674 ( 0.0000, 0.0000, 0.0000) 68 O 3.185996 3.078818 26.689901 ( 0.0000, 0.0000, 0.0000) 69 O 3.199083 0.091866 26.579705 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.191085 6.224607 24.518800 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.008968 4.618375 24.617758 ( 0.0000, 0.0000, 1.1000) 72 O 1.959420 1.593746 24.723428 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:58:59 -1.35 +inf -516.329518 4 1 -0.5788 iter: 2 01:00:01 -2.14 -2.31 -516.215407 4 1 -0.6239 iter: 3 01:01:03 -2.74 -2.25 -516.228394 4 1 -0.5545 iter: 4 01:02:06 -3.14 -2.29 -515.806128 3 1 -0.5125 iter: 5 01:03:08 -3.46 -2.71 -515.774024 3 1 -0.4781 iter: 6 01:04:10 -3.77 -2.82 -515.767888 3 1 -0.4526 iter: 7 01:05:12 -4.01 -2.86 -515.772265 3 1 -0.4274 iter: 8 01:06:14 -4.38 -2.82 -515.763819 3 1 -0.4193 iter: 9 01:07:16 -4.41 -2.89 -515.757024 3 1 -0.4154 iter: 10 01:08:18 -4.32 -2.98 -515.753994 2 1 -0.4084 iter: 11 01:09:20 -4.26 -3.03 -515.752430 2 1 -0.3997 iter: 12 01:10:22 -4.42 -3.08 -515.760325 3 1 -0.3826 iter: 13 01:11:24 -4.46 -2.93 -515.748577 3 1 -0.3882 iter: 14 01:12:26 -4.37 -3.23 -515.747538 2 1 -0.3761 iter: 15 01:13:28 -4.34 -3.34 -515.747556 2 1 -0.3649 iter: 16 01:14:30 -4.66 -3.40 -515.752154 3 1 -0.3383 iter: 17 01:15:32 -4.91 -3.16 -515.747818 3 1 -0.3503 iter: 18 01:16:35 -5.10 -3.41 -515.747396 2 1 -0.3290 iter: 19 01:17:37 -5.17 -3.49 -515.747274 2 1 -0.3263 iter: 20 01:18:39 -5.44 -3.52 -515.747785 3 1 -0.2826 iter: 21 01:19:41 -5.88 -3.42 -515.747128 2 1 -0.3256 iter: 22 01:20:44 -5.96 -3.55 -515.746887 2 1 -0.3250 iter: 23 01:21:46 -5.71 -3.59 -515.746835 2 1 -0.3041 iter: 24 01:22:48 -5.91 -3.63 -515.746589 2 1 -0.3294 iter: 25 01:23:50 -5.89 -3.65 -515.747047 2 1 -0.3259 iter: 26 01:24:52 -5.97 -3.56 -515.746454 2 1 -0.3062 iter: 27 01:25:54 -5.91 -3.74 -515.746251 2 1 -0.3036 iter: 28 01:26:57 -5.27 -3.82 -515.746284 2 1 -0.2716 iter: 29 01:27:58 -5.83 -3.89 -515.746614 3 1 -0.2803 iter: 30 01:29:00 -5.64 -3.69 -515.746298 2 1 -0.2450 iter: 31 01:30:03 -5.90 -3.95 -515.746558 2 1 -0.2046 iter: 32 01:31:05 -5.68 -3.98 -515.746116 2 1 -0.3496 iter: 33 01:32:07 -6.25 -3.98 -515.746257 2 1 -0.3368 iter: 34 01:33:09 -6.07 -4.03 -515.746475 2 1 -0.3465 Converged after 34 iterations. Dipole moment: (-51.209442, -49.682649, -0.202220) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.330986) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.008016) 1 O ( 0.000000, 0.000000, -0.017066) 2 O ( 0.000000, 0.000000, -0.004785) 3 O ( 0.000000, 0.000000, -0.004776) 4 O ( 0.000000, 0.000000, 0.031261) 5 O ( 0.000000, 0.000000, 0.008680) 6 O ( 0.000000, 0.000000, -0.002063) 7 O ( 0.000000, 0.000000, -0.001920) 8 O ( 0.000000, 0.000000, -0.037558) 9 O ( 0.000000, 0.000000, -0.007939) 10 O ( 0.000000, 0.000000, -0.002159) 11 O ( 0.000000, 0.000000, -0.002343) 12 O ( 0.000000, 0.000000, 0.005390) 13 O ( 0.000000, 0.000000, -0.000703) 14 O ( 0.000000, 0.000000, -0.013893) 15 O ( 0.000000, 0.000000, 0.007870) 16 O ( 0.000000, 0.000000, 0.007925) 17 O ( 0.000000, 0.000000, 0.017707) 18 O ( 0.000000, 0.000000, -0.005228) 19 O ( 0.000000, 0.000000, 0.001754) 20 O ( 0.000000, 0.000000, 0.001843) 21 O ( 0.000000, 0.000000, -0.012225) 22 O ( 0.000000, 0.000000, 0.006915) 23 O ( 0.000000, 0.000000, -0.002507) 24 O ( 0.000000, 0.000000, -0.002577) 25 O ( 0.000000, 0.000000, 0.173747) 26 O ( 0.000000, 0.000000, -0.045037) 27 O ( 0.000000, 0.000000, -0.044632) 28 O ( 0.000000, 0.000000, 0.009999) 29 O ( 0.000000, 0.000000, -0.017096) 30 O ( 0.000000, 0.000000, 0.012419) 31 O ( 0.000000, 0.000000, 0.012460) 32 O ( 0.000000, 0.000000, 0.014914) 33 O ( 0.000000, 0.000000, -0.004592) 34 O ( 0.000000, 0.000000, 0.001532) 35 O ( 0.000000, 0.000000, 0.001601) 36 O ( 0.000000, 0.000000, -0.008937) 37 O ( 0.000000, 0.000000, -0.045014) 38 O ( 0.000000, 0.000000, -0.002469) 39 O ( 0.000000, 0.000000, -0.002625) 40 O ( 0.000000, 0.000000, 0.185314) 41 O ( 0.000000, 0.000000, -0.016027) 42 O ( 0.000000, 0.000000, -0.015437) 43 O ( 0.000000, 0.000000, -0.035070) 44 O ( 0.000000, 0.000000, -0.037275) 45 O ( 0.000000, 0.000000, -0.158758) 46 Ru ( 0.000000, 0.000000, -0.019874) 47 Ru ( 0.000000, 0.000000, 0.413628) 48 Ru ( 0.000000, 0.000000, -0.000548) 49 Ru ( 0.000000, 0.000000, 0.026161) 50 Ru ( 0.000000, 0.000000, -0.215926) 51 Ru ( 0.000000, 0.000000, 0.166160) 52 Ru ( 0.000000, 0.000000, 0.162148) 53 Ru ( 0.000000, 0.000000, 0.549093) 54 Ru ( 0.000000, 0.000000, -0.141222) 55 Ru ( 0.000000, 0.000000, -0.660293) 56 Ru ( 0.000000, 0.000000, 0.039442) 57 Ru ( 0.000000, 0.000000, 0.013326) 58 Ru ( 0.000000, 0.000000, 0.009311) 59 Ru ( 0.000000, 0.000000, 0.013901) 60 Ru ( 0.000000, 0.000000, -0.000630) 61 Ru ( 0.000000, 0.000000, 0.382117) 62 Ru ( 0.000000, 0.000000, -0.700802) 63 Ru ( 0.000000, 0.000000, 0.096508) 64 Ru ( 0.000000, 0.000000, 0.046179) 65 Ru ( 0.000000, 0.000000, -0.099175) 66 Ru ( 0.000000, 0.000000, 0.252536) 67 Ru ( 0.000000, 0.000000, 0.667808) 68 O ( 0.000000, 0.000000, 0.028263) 69 O ( 0.000000, 0.000000, 0.151886) 70 Ni ( 0.000000, 0.000000, -1.104685) 71 Ni ( 0.000000, 0.000000, -0.502610) 72 O ( 0.000000, 0.000000, 0.005111) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +391.441733 Potential: -546.531467 External: +0.000000 XC: -383.753322 Entropy (-ST): -0.383935 Local: +23.288549 -------------------------- Free energy: -515.938442 Extrapolated: -515.746475 Dipole-layer corrected work functions: 5.665100, 6.278619 eV Spin contamination: 4.189217 electrons Fermi level: -5.97186 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.05757 0.28246 -6.08138 0.29979 0 338 -5.95427 0.13766 -5.97864 0.17795 0 339 -5.94579 0.12418 -5.96114 0.14887 0 340 -5.90365 0.06786 -5.89460 0.05860 1 337 -6.01579 0.23551 -6.07154 0.29338 1 338 -5.97510 0.17207 -5.97277 0.16818 1 339 -5.95709 0.14223 -5.96692 0.15843 1 340 -5.89421 0.05822 -5.92064 0.08806 No gap Forces in eV/Ang: 0 O -0.00187 -0.01812 -0.37376 1 O 0.00077 0.00203 0.45553 2 O -0.50059 0.01403 -0.69821 3 O 0.50125 0.01401 -0.69771 4 O 0.00964 0.00116 0.12419 5 O -0.00223 0.03890 0.44659 6 O 0.00637 0.00017 -0.08715 7 O -0.00903 -0.00105 -0.09395 8 O -0.00313 0.18550 0.20396 9 O -0.00951 -0.04612 -0.03050 10 O 0.17599 -0.19129 0.03379 11 O -0.22803 -0.21147 -0.01031 12 O 0.13936 0.15407 -0.04115 13 O 0.00002 -0.01806 -0.36266 14 O 0.00040 0.01313 0.48610 15 O -0.48591 0.01173 -0.68964 16 O 0.48505 0.01173 -0.68969 17 O -0.01237 -0.05236 0.06329 18 O -0.00345 0.04488 0.36402 19 O -0.03613 0.01507 -0.00948 20 O 0.03340 0.01408 -0.01475 21 O 0.03844 0.40833 -0.66248 22 O -0.00530 0.18465 -0.28221 23 O -0.17452 -0.03830 0.06429 24 O 0.15461 -0.04153 0.10964 25 O 0.02949 0.54749 0.60034 26 O 0.32001 0.23360 -0.03260 27 O -0.35796 0.29546 -0.04855 28 O 0.00032 0.04033 -0.32930 29 O 0.00169 -0.02863 0.63663 30 O -0.50530 -0.02360 -0.68746 31 O 0.50616 -0.02325 -0.68693 32 O 0.01710 0.12989 -0.26899 33 O -0.00336 -0.05791 0.23309 34 O -0.00805 -0.01122 -0.06711 35 O 0.00504 -0.00856 -0.07468 36 O 0.05736 -0.40196 -0.58759 37 O 0.00900 -0.00938 -0.21481 38 O 0.12843 0.19888 0.01195 39 O -0.15409 0.21015 0.03296 40 O 0.01102 0.02559 -0.09469 41 O 0.33458 0.02754 0.11105 42 O -0.33824 -0.02811 0.05015 43 O 0.00008 -0.10843 1.44830 44 O 0.00025 0.10475 1.44671 45 O 0.00000 0.01765 1.37500 46 Ru -0.00030 0.00021 1.71854 47 Ru -0.00105 0.02142 -2.30115 48 Ru -0.00360 -0.02631 0.32025 49 Ru 0.00730 -0.10246 -0.30071 50 Ru 0.01400 -0.09341 0.03639 51 Ru -0.00692 0.01501 -0.11902 52 Ru -0.00138 -0.05085 0.18889 53 Ru 0.05513 -1.15655 -0.45623 54 Ru -0.00008 -0.02622 1.67919 55 Ru -0.00027 -0.01701 -2.45820 56 Ru -0.00165 0.00206 0.40773 57 Ru 0.00363 -0.01754 -0.38106 58 Ru 0.03009 0.11865 -0.06535 59 Ru 0.02421 0.10797 0.18696 60 Ru -0.00357 -0.38362 -0.57549 61 Ru 0.00008 0.02320 1.64188 62 Ru -0.00178 -0.01128 -2.51153 63 Ru -0.00572 0.02996 0.53305 64 Ru 0.00602 0.09463 -0.30877 65 Ru 0.03733 -0.08005 0.18481 66 Ru 0.00256 -0.25973 -0.16362 67 Ru 0.00114 0.78748 0.07304 68 O 0.01862 -0.05182 0.66071 69 O -0.01553 -0.03996 -0.02072 70 Ni -0.02546 -0.25785 0.03663 71 Ni -0.00923 -0.17781 0.44017 72 O -0.27965 0.14393 -0.08784 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196478 0.000095 20.157617 ( 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 -0.007322 0.007147 23.473021 ( 0.0000, 0.0000, 0.0000) 9 O 3.195682 0.007496 22.812058 ( 0.0000, 0.0000, 0.0000) 10 O 1.244262 1.534276 21.428384 ( 0.0000, 0.0000, 0.0000) 11 O 5.146995 1.533382 21.425635 ( 0.0000, 0.0000, 0.0000) 12 O 4.433602 1.598897 24.709907 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195253 3.099360 20.182777 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.013485 3.127677 23.310980 ( 0.0000, 0.0000, 0.0000) 22 O 3.196067 3.110271 22.681385 ( 0.0000, 0.0000, 0.0000) 23 O 1.242667 4.663300 21.401742 ( 0.0000, 0.0000, 0.0000) 24 O 5.143179 4.663454 21.393491 ( 0.0000, 0.0000, 0.0000) 25 O -0.001724 3.077494 25.797063 ( 0.0000, 0.0000, 0.0000) 26 O 4.407525 4.645898 24.716689 ( 0.0000, 0.0000, 0.0000) 27 O 1.980096 4.644248 24.709193 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194880 6.233006 20.176930 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009944 6.168275 23.337989 ( 0.0000, 0.0000, 0.0000) 37 O 3.196052 6.234710 22.578123 ( 0.0000, 0.0000, 0.0000) 38 O 1.231594 7.790861 21.436947 ( 0.0000, 0.0000, 0.0000) 39 O 5.158646 7.792039 21.432753 ( 0.0000, 0.0000, 0.0000) 40 O -0.003780 6.159390 25.831469 ( 0.0000, 0.0000, 0.0000) 41 O 4.442490 7.741048 24.759156 ( 0.0000, 0.0000, 0.0000) 42 O 1.942030 7.742771 24.755907 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002209 0.002473 21.447217 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195730 1.540977 21.483400 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193043 -0.029506 24.871216 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004339 1.683734 24.601642 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003606 3.096598 21.401152 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193858 4.643287 21.443139 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193553 3.183229 25.027640 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003861 6.229907 21.413687 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195437 7.820345 21.458668 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005541 7.578866 24.671369 ( 0.0000, 0.0000, 0.0000) 68 O 3.185156 3.076229 26.703331 ( 0.0000, 0.0000, 0.0000) 69 O 3.193738 0.092853 26.579222 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193394 6.202672 24.517594 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004592 4.612756 24.655032 ( 0.0000, 0.0000, 1.1000) 72 O 1.954506 1.598316 24.704154 ( 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 01:35:25 -1.38 +inf -520.419295 3 1 +0.1492 iter: 2 01:36:27 -1.62 -1.79 -554.258097 3 1 -0.2754 iter: 3 01:37:29 -1.95 -1.34 -516.381089 4 1 -0.1774 iter: 4 01:38:31 -2.90 -2.30 -515.993145 3 1 +0.0540 iter: 5 01:39:33 -3.21 -2.50 -515.856957 3 1 +0.0565 iter: 6 01:40:35 -3.70 -2.71 -515.859680 3 1 +0.0825 iter: 7 01:41:37 -3.76 -2.72 -515.913511 3 1 +0.0192 iter: 8 01:42:39 -4.02 -2.61 -515.844048 3 1 +0.0251 iter: 9 01:43:41 -4.03 -2.86 -515.839700 2 1 +0.0455 iter: 10 01:44:44 -4.10 -2.90 -515.844194 3 1 +0.0824 iter: 11 01:45:46 -4.28 -2.98 -515.855691 2 1 +0.1302 iter: 12 01:46:48 -4.08 -2.98 -515.876168 3 1 +0.2168 iter: 13 01:47:50 -4.57 -3.00 -515.878467 2 1 +0.2337 iter: 14 01:48:52 -4.26 -3.00 -515.898632 2 1 +0.2709 iter: 15 01:49:54 -3.98 -2.96 -515.903965 2 1 +0.2668 iter: 16 01:50:56 -4.68 -2.90 -515.902710 2 1 +0.2352 iter: 17 01:51:58 -4.57 -2.92 -515.916498 2 1 +0.2755 iter: 18 01:53:00 -4.37 -2.76 -515.887317 2 1 +0.2626 iter: 19 01:54:03 -4.59 -2.96 -515.885114 2 1 +0.2593 iter: 20 01:55:05 -4.53 -2.98 -515.887578 3 1 +0.1806 iter: 21 01:56:07 -4.86 -2.91 -515.881082 3 1 +0.2098 iter: 22 01:57:09 -4.87 -3.04 -515.878325 2 1 +0.1602 iter: 23 01:58:11 -4.68 -3.05 -515.876648 2 1 +0.1287 iter: 24 01:59:14 -4.59 -3.07 -515.872960 2 1 +0.1036 iter: 25 02:00:16 -4.44 -3.16 -515.874254 2 1 +0.1503 iter: 26 02:01:18 -5.02 -3.21 -515.870791 3 1 +0.1253 iter: 27 02:02:20 -4.95 -3.32 -515.870475 2 1 +0.1319 iter: 28 02:03:22 -4.79 -3.40 -515.869471 2 1 +0.1094 iter: 29 02:04:24 -5.23 -3.51 -515.868972 2 1 +0.0911 iter: 30 02:05:27 -5.47 -3.55 -515.869036 2 1 +0.0689 iter: 31 02:06:29 -5.73 -3.45 -515.868673 2 1 +0.0551 iter: 32 02:07:31 -5.76 -3.52 -515.868596 2 1 +0.0150 iter: 33 02:08:33 -5.51 -3.51 -515.869778 2 1 +0.0890 iter: 34 02:09:35 -5.58 -3.47 -515.869490 2 1 +0.1194 iter: 35 02:10:38 -6.19 -3.49 -515.868965 2 1 +0.0959 iter: 36 02:11:40 -6.26 -3.53 -515.868863 2 1 +0.0923 iter: 37 02:12:42 -5.86 -3.55 -515.868219 2 1 +0.0644 iter: 38 02:13:45 -5.98 -3.60 -515.868164 2 1 +0.0565 iter: 39 02:14:47 -5.98 -3.64 -515.867793 2 1 +0.0381 iter: 40 02:15:49 -5.91 -3.65 -515.867847 2 1 +0.0445 iter: 41 02:16:51 -5.94 -3.76 -515.867943 2 1 +0.0436 iter: 42 02:17:53 -6.08 -3.81 -515.868224 2 1 +0.0451 iter: 43 02:18:56 -6.22 -3.80 -515.868003 2 1 +0.0426 iter: 44 02:19:58 -6.33 -3.95 -515.868079 2 1 +0.0416 iter: 45 02:21:00 -6.33 -4.06 -515.868238 2 1 +0.0380 Converged after 45 iterations. Dipole moment: (-53.552424, -49.689592, -0.225378) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.041081) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003020) 1 O ( 0.000000, 0.000000, -0.010294) 2 O ( 0.000000, 0.000000, -0.012722) 3 O ( 0.000000, 0.000000, -0.012720) 4 O ( 0.000000, 0.000000, 0.032282) 5 O ( 0.000000, 0.000000, 0.009256) 6 O ( 0.000000, 0.000000, -0.002043) 7 O ( 0.000000, 0.000000, -0.001983) 8 O ( 0.000000, 0.000000, -0.032721) 9 O ( 0.000000, 0.000000, -0.008008) 10 O ( 0.000000, 0.000000, -0.003782) 11 O ( 0.000000, 0.000000, -0.003935) 12 O ( 0.000000, 0.000000, 0.003516) 13 O ( 0.000000, 0.000000, -0.004175) 14 O ( 0.000000, 0.000000, -0.006207) 15 O ( 0.000000, 0.000000, 0.000889) 16 O ( 0.000000, 0.000000, 0.000899) 17 O ( 0.000000, 0.000000, 0.017085) 18 O ( 0.000000, 0.000000, -0.002864) 19 O ( 0.000000, 0.000000, 0.001769) 20 O ( 0.000000, 0.000000, 0.001809) 21 O ( 0.000000, 0.000000, -0.018083) 22 O ( 0.000000, 0.000000, 0.008644) 23 O ( 0.000000, 0.000000, -0.002533) 24 O ( 0.000000, 0.000000, -0.002646) 25 O ( 0.000000, 0.000000, 0.155251) 26 O ( 0.000000, 0.000000, -0.046343) 27 O ( 0.000000, 0.000000, -0.046103) 28 O ( 0.000000, 0.000000, 0.007169) 29 O ( 0.000000, 0.000000, -0.003387) 30 O ( 0.000000, 0.000000, 0.005162) 31 O ( 0.000000, 0.000000, 0.005192) 32 O ( 0.000000, 0.000000, 0.013028) 33 O ( 0.000000, 0.000000, -0.002642) 34 O ( 0.000000, 0.000000, 0.001413) 35 O ( 0.000000, 0.000000, 0.001448) 36 O ( 0.000000, 0.000000, -0.011492) 37 O ( 0.000000, 0.000000, -0.041965) 38 O ( 0.000000, 0.000000, -0.004041) 39 O ( 0.000000, 0.000000, -0.004133) 40 O ( 0.000000, 0.000000, 0.189718) 41 O ( 0.000000, 0.000000, -0.014686) 42 O ( 0.000000, 0.000000, -0.014611) 43 O ( 0.000000, 0.000000, 0.038796) 44 O ( 0.000000, 0.000000, 0.031023) 45 O ( 0.000000, 0.000000, -0.142617) 46 Ru ( 0.000000, 0.000000, -0.150306) 47 Ru ( 0.000000, 0.000000, 0.800157) 48 Ru ( 0.000000, 0.000000, -0.021900) 49 Ru ( 0.000000, 0.000000, 0.038607) 50 Ru ( 0.000000, 0.000000, -0.257745) 51 Ru ( 0.000000, 0.000000, 0.177843) 52 Ru ( 0.000000, 0.000000, 0.167113) 53 Ru ( 0.000000, 0.000000, 0.472025) 54 Ru ( 0.000000, 0.000000, -0.258339) 55 Ru ( 0.000000, 0.000000, -0.560962) 56 Ru ( 0.000000, 0.000000, 0.021563) 57 Ru ( 0.000000, 0.000000, 0.026465) 58 Ru ( 0.000000, 0.000000, 0.006663) 59 Ru ( 0.000000, 0.000000, 0.011633) 60 Ru ( 0.000000, 0.000000, -0.001114) 61 Ru ( 0.000000, 0.000000, 0.334231) 62 Ru ( 0.000000, 0.000000, -0.575275) 63 Ru ( 0.000000, 0.000000, 0.062675) 64 Ru ( 0.000000, 0.000000, 0.063697) 65 Ru ( 0.000000, 0.000000, -0.101226) 66 Ru ( 0.000000, 0.000000, 0.275133) 67 Ru ( 0.000000, 0.000000, 0.663684) 68 O ( 0.000000, 0.000000, 0.030987) 69 O ( 0.000000, 0.000000, 0.148146) 70 Ni ( 0.000000, 0.000000, -1.122258) 71 Ni ( 0.000000, 0.000000, -0.474998) 72 O ( 0.000000, 0.000000, 0.003487) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.701636 Potential: -543.652085 External: +0.000000 XC: -383.076043 Entropy (-ST): -0.365126 Local: +23.340817 -------------------------- Free energy: -516.050801 Extrapolated: -515.868238 Dipole-layer corrected work functions: 5.662811, 6.346588 eV Spin contamination: 4.503323 electrons Fermi level: -6.00470 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09934 0.28969 -6.13444 0.31017 0 338 -6.04095 0.22457 -6.00481 0.16685 0 339 -5.98020 0.12663 -5.93624 0.06758 0 340 -5.92893 0.06005 -5.91865 0.05058 1 337 -6.08159 0.27438 -6.10914 0.29660 1 338 -6.01997 0.19192 -6.01573 0.18498 1 339 -5.99424 0.14930 -5.96355 0.10171 1 340 -5.92248 0.05396 -5.93048 0.06159 Gap: 0.010 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00112 -0.01860 -0.38001 1 O 0.00033 0.01138 0.50867 2 O -0.59750 0.01434 -0.69406 3 O 0.59792 0.01443 -0.69379 4 O -0.00040 -0.03995 -0.01703 5 O 0.00061 0.02553 0.40408 6 O 0.01328 -0.00293 -0.08299 7 O -0.01448 -0.00417 -0.08706 8 O 0.00004 0.01101 0.00202 9 O -0.00226 0.00782 -0.01192 10 O 0.01137 -0.00414 -0.00790 11 O -0.01368 -0.00460 -0.00979 12 O -0.00214 -0.00274 -0.00583 13 O 0.00023 -0.03081 -0.35294 14 O 0.00077 0.00761 0.57798 15 O -0.45167 -0.00462 -0.68501 16 O 0.45112 -0.00470 -0.68504 17 O -0.00131 0.02255 -0.02799 18 O -0.00058 0.02657 0.29448 19 O -0.03357 0.00697 -0.00985 20 O 0.03176 0.00660 -0.01390 21 O 0.00152 -0.00143 -0.03352 22 O 0.00193 0.01832 -0.02120 23 O -0.00862 0.00030 0.00229 24 O 0.00533 0.00087 0.00266 25 O 0.00194 -0.02462 0.03441 26 O 0.02946 -0.01223 -0.01619 27 O -0.02586 -0.00034 -0.00831 28 O 0.00049 0.04886 -0.32743 29 O 0.00117 -0.04436 0.44677 30 O -0.45849 -0.00725 -0.68471 31 O 0.45901 -0.00699 -0.68441 32 O -0.00119 0.00950 0.00162 33 O -0.00079 -0.03587 0.31352 34 O 0.00263 0.00655 -0.07967 35 O -0.00420 0.00863 -0.08430 36 O -0.00022 0.00423 -0.02184 37 O -0.00119 0.00096 -0.00637 38 O 0.00228 0.00882 -0.00205 39 O -0.00345 0.00826 -0.00218 40 O -0.00258 0.02716 0.02040 41 O 0.00282 0.00448 0.00231 42 O -0.01269 0.00494 -0.00254 43 O 0.00015 0.13450 1.35739 44 O 0.00026 -0.13287 1.32096 45 O 0.00008 0.00026 1.46208 46 Ru -0.00008 -0.02635 1.73137 47 Ru -0.00074 0.03558 -2.55604 48 Ru -0.00104 0.02045 0.33870 49 Ru 0.00281 -0.09418 -0.33040 50 Ru -0.00045 -0.00191 0.00428 51 Ru -0.00274 0.01109 0.01185 52 Ru -0.00237 0.01123 -0.00277 53 Ru -0.00538 -0.05237 0.01021 54 Ru 0.00001 -0.00887 1.67866 55 Ru -0.00042 -0.06431 -2.28957 56 Ru -0.00280 -0.04414 0.44112 57 Ru 0.00075 0.03786 -0.38747 58 Ru -0.00242 -0.01108 0.00049 59 Ru -0.00293 -0.01677 0.00585 60 Ru -0.00445 -0.00524 0.00037 61 Ru 0.00011 0.03140 1.64831 62 Ru -0.00124 0.02628 -2.33460 63 Ru -0.00409 0.06583 0.40063 64 Ru 0.00227 0.03583 -0.29909 65 Ru -0.00215 0.01060 -0.02833 66 Ru -0.00304 0.00335 0.01650 67 Ru -0.00719 0.02323 0.01001 68 O -0.00082 0.00411 0.01401 69 O 0.00180 0.00071 0.00052 70 Ni -0.00069 0.01040 0.00041 71 Ni -0.00181 -0.00562 0.00757 72 O -0.00572 0.00031 -0.00468 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196513 -0.000445 20.157239 ( 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 -0.007284 0.007994 23.473215 ( 0.0000, 0.0000, 0.0000) 9 O 3.195682 0.007314 22.812090 ( 0.0000, 0.0000, 0.0000) 10 O 1.244635 1.533900 21.428185 ( 0.0000, 0.0000, 0.0000) 11 O 5.146628 1.532968 21.425433 ( 0.0000, 0.0000, 0.0000) 12 O 4.433673 1.599078 24.709560 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195317 3.099496 20.182454 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.013362 3.128161 23.309880 ( 0.0000, 0.0000, 0.0000) 22 O 3.196151 3.110986 22.680035 ( 0.0000, 0.0000, 0.0000) 23 O 1.242375 4.663306 21.401614 ( 0.0000, 0.0000, 0.0000) 24 O 5.143402 4.663464 21.393403 ( 0.0000, 0.0000, 0.0000) 25 O -0.001651 3.076794 25.798114 ( 0.0000, 0.0000, 0.0000) 26 O 4.408273 4.645334 24.716705 ( 0.0000, 0.0000, 0.0000) 27 O 1.979584 4.644061 24.709085 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194876 6.233545 20.176429 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009884 6.168094 23.337179 ( 0.0000, 0.0000, 0.0000) 37 O 3.196075 6.234905 22.577404 ( 0.0000, 0.0000, 0.0000) 38 O 1.231755 7.791266 21.436857 ( 0.0000, 0.0000, 0.0000) 39 O 5.158472 7.792458 21.432657 ( 0.0000, 0.0000, 0.0000) 40 O -0.003741 6.160741 25.831150 ( 0.0000, 0.0000, 0.0000) 41 O 4.442728 7.741423 24.759422 ( 0.0000, 0.0000, 0.0000) 42 O 1.941662 7.743130 24.756013 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002215 0.002478 21.447213 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195708 1.540852 21.483398 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193021 -0.028993 24.871476 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004401 1.683115 24.601527 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003642 3.096443 21.400898 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193816 4.643182 21.442872 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193496 3.182602 25.028257 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003898 6.230103 21.413245 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195402 7.820640 21.458551 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005594 7.579811 24.671048 ( 0.0000, 0.0000, 0.0000) 68 O 3.185146 3.076337 26.703703 ( 0.0000, 0.0000, 0.0000) 69 O 3.193736 0.093130 26.579480 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193401 6.202271 24.517210 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004593 4.612313 24.656015 ( 0.0000, 0.0000, 1.1000) 72 O 1.954266 1.598545 24.703755 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:23:16 -3.95 +inf -515.991957 3 1 -0.0990 iter: 2 02:24:18 -3.32 -2.58 -516.832593 3 1 -0.6730 iter: 3 02:25:20 -3.52 -2.08 -515.869448 3 1 -0.1506 iter: 4 02:26:22 -4.40 -3.35 -515.866442 3 1 -0.1559 iter: 5 02:27:24 -4.81 -3.50 -515.864515 3 1 -0.1589 iter: 6 02:28:27 -4.94 -3.66 -515.865590 2 1 -0.1428 iter: 7 02:29:29 -5.43 -3.54 -515.864924 3 1 -0.1190 iter: 8 02:30:31 -5.63 -3.67 -515.864421 2 1 -0.1156 iter: 9 02:31:33 -5.59 -3.87 -515.865028 2 1 -0.0830 iter: 10 02:32:35 -5.78 -4.04 -515.865828 2 1 -0.0556 iter: 11 02:33:37 -6.08 -4.16 -515.864707 2 1 -0.1041 Converged after 11 iterations. Dipole moment: (-53.564122, -49.735724, -0.226632) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.121861) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002593) 1 O ( 0.000000, 0.000000, -0.012369) 2 O ( 0.000000, 0.000000, -0.012666) 3 O ( 0.000000, 0.000000, -0.012663) 4 O ( 0.000000, 0.000000, 0.032308) 5 O ( 0.000000, 0.000000, 0.009277) 6 O ( 0.000000, 0.000000, -0.002062) 7 O ( 0.000000, 0.000000, -0.001998) 8 O ( 0.000000, 0.000000, -0.031579) 9 O ( 0.000000, 0.000000, -0.007248) 10 O ( 0.000000, 0.000000, -0.003947) 11 O ( 0.000000, 0.000000, -0.004100) 12 O ( 0.000000, 0.000000, 0.003214) 13 O ( 0.000000, 0.000000, -0.003836) 14 O ( 0.000000, 0.000000, -0.008296) 15 O ( 0.000000, 0.000000, 0.001575) 16 O ( 0.000000, 0.000000, 0.001585) 17 O ( 0.000000, 0.000000, 0.017154) 18 O ( 0.000000, 0.000000, -0.002567) 19 O ( 0.000000, 0.000000, 0.001661) 20 O ( 0.000000, 0.000000, 0.001702) 21 O ( 0.000000, 0.000000, -0.018636) 22 O ( 0.000000, 0.000000, 0.008911) 23 O ( 0.000000, 0.000000, -0.002573) 24 O ( 0.000000, 0.000000, -0.002685) 25 O ( 0.000000, 0.000000, 0.153122) 26 O ( 0.000000, 0.000000, -0.046237) 27 O ( 0.000000, 0.000000, -0.045988) 28 O ( 0.000000, 0.000000, 0.007461) 29 O ( 0.000000, 0.000000, -0.006081) 30 O ( 0.000000, 0.000000, 0.005328) 31 O ( 0.000000, 0.000000, 0.005356) 32 O ( 0.000000, 0.000000, 0.013355) 33 O ( 0.000000, 0.000000, -0.002382) 34 O ( 0.000000, 0.000000, 0.001362) 35 O ( 0.000000, 0.000000, 0.001398) 36 O ( 0.000000, 0.000000, -0.011697) 37 O ( 0.000000, 0.000000, -0.042353) 38 O ( 0.000000, 0.000000, -0.004227) 39 O ( 0.000000, 0.000000, -0.004318) 40 O ( 0.000000, 0.000000, 0.188425) 41 O ( 0.000000, 0.000000, -0.014368) 42 O ( 0.000000, 0.000000, -0.014298) 43 O ( 0.000000, 0.000000, 0.023259) 44 O ( 0.000000, 0.000000, 0.019762) 45 O ( 0.000000, 0.000000, -0.142649) 46 Ru ( 0.000000, 0.000000, -0.145831) 47 Ru ( 0.000000, 0.000000, 0.707128) 48 Ru ( 0.000000, 0.000000, -0.020616) 49 Ru ( 0.000000, 0.000000, 0.037431) 50 Ru ( 0.000000, 0.000000, -0.261894) 51 Ru ( 0.000000, 0.000000, 0.183370) 52 Ru ( 0.000000, 0.000000, 0.163004) 53 Ru ( 0.000000, 0.000000, 0.462834) 54 Ru ( 0.000000, 0.000000, -0.247103) 55 Ru ( 0.000000, 0.000000, -0.556700) 56 Ru ( 0.000000, 0.000000, 0.021633) 57 Ru ( 0.000000, 0.000000, 0.027049) 58 Ru ( 0.000000, 0.000000, 0.005890) 59 Ru ( 0.000000, 0.000000, 0.010773) 60 Ru ( 0.000000, 0.000000, -0.000227) 61 Ru ( 0.000000, 0.000000, 0.332788) 62 Ru ( 0.000000, 0.000000, -0.599380) 63 Ru ( 0.000000, 0.000000, 0.068195) 64 Ru ( 0.000000, 0.000000, 0.061901) 65 Ru ( 0.000000, 0.000000, -0.102250) 66 Ru ( 0.000000, 0.000000, 0.275683) 67 Ru ( 0.000000, 0.000000, 0.666618) 68 O ( 0.000000, 0.000000, 0.030860) 69 O ( 0.000000, 0.000000, 0.146034) 70 Ni ( 0.000000, 0.000000, -1.125291) 71 Ni ( 0.000000, 0.000000, -0.477168) 72 O ( 0.000000, 0.000000, 0.003200) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.867011 Potential: -543.853708 External: +0.000000 XC: -383.044792 Entropy (-ST): -0.370957 Local: +23.352261 -------------------------- Free energy: -516.050185 Extrapolated: -515.864707 Dipole-layer corrected work functions: 5.661890, 6.349471 eV Spin contamination: 4.397555 electrons Fermi level: -6.00568 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09452 0.28510 -6.13513 0.31005 0 338 -6.03565 0.21517 -6.00663 0.16825 0 339 -5.97835 0.12222 -5.94912 0.08132 0 340 -5.92765 0.05785 -5.92369 0.05416 1 337 -6.07631 0.26806 -6.11026 0.29669 1 338 -6.01822 0.18746 -6.01760 0.18644 1 339 -5.99453 0.14815 -5.96415 0.10118 1 340 -5.92086 0.05164 -5.94932 0.08156 Gap: 0.012 eV Transition (v -> c): (s=1, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00113 -0.01806 -0.37045 1 O 0.00025 -0.01529 0.50252 2 O -0.56197 0.01576 -0.69574 3 O 0.56242 0.01584 -0.69546 4 O -0.00064 -0.03875 -0.00971 5 O 0.00075 0.02522 0.40765 6 O 0.01299 -0.00277 -0.07319 7 O -0.01423 -0.00403 -0.07701 8 O 0.00067 0.02392 0.01625 9 O -0.00282 0.00688 -0.01790 10 O 0.01286 -0.01033 -0.00996 11 O -0.01537 -0.01118 -0.01121 12 O -0.01433 0.00363 -0.00923 13 O 0.00017 -0.03187 -0.34196 14 O 0.00069 0.02178 0.56053 15 O -0.44699 -0.00715 -0.68571 16 O 0.44646 -0.00721 -0.68573 17 O -0.00146 0.02333 -0.02552 18 O -0.00046 0.02585 0.29483 19 O -0.03580 0.00821 -0.00347 20 O 0.03399 0.00775 -0.00738 21 O -0.00006 -0.00381 -0.04993 22 O 0.00059 0.02112 -0.05435 23 O -0.01247 0.00141 -0.00322 24 O 0.00632 0.00257 -0.00386 25 O -0.00038 -0.01451 0.03336 26 O 0.04697 -0.02090 -0.01866 27 O -0.03866 0.00199 -0.00973 28 O 0.00045 0.04953 -0.31997 29 O 0.00119 -0.03203 0.48483 30 O -0.47314 -0.00608 -0.68577 31 O 0.47366 -0.00584 -0.68546 32 O -0.00182 0.01558 -0.00858 33 O -0.00073 -0.03545 0.31381 34 O 0.00089 0.00516 -0.07856 35 O -0.00248 0.00734 -0.08309 36 O -0.00286 0.01603 -0.05536 37 O -0.00166 0.00484 -0.00859 38 O -0.00050 0.01168 -0.00235 39 O -0.00312 0.01157 -0.00345 40 O -0.00528 0.04175 0.02130 41 O 0.01642 0.01950 -0.00166 42 O -0.03167 0.02228 -0.00580 43 O 0.00014 0.06069 1.42097 44 O 0.00025 -0.07824 1.40922 45 O 0.00006 0.02186 1.46976 46 Ru -0.00006 -0.02395 1.72659 47 Ru -0.00073 0.02581 -2.46790 48 Ru -0.00073 0.00226 0.34365 49 Ru 0.00300 -0.09475 -0.32608 50 Ru -0.00032 0.00441 -0.01110 51 Ru -0.00084 0.01937 -0.00510 52 Ru -0.00350 -0.01450 0.01146 53 Ru 0.00146 -0.05500 -0.01199 54 Ru 0.00004 -0.00965 1.66844 55 Ru -0.00041 -0.04897 -2.28873 56 Ru -0.00242 -0.03266 0.44933 57 Ru 0.00096 0.03632 -0.38287 58 Ru 0.00069 0.01161 0.02334 59 Ru 0.00085 -0.01694 0.02395 60 Ru 0.00053 -0.00856 -0.01164 61 Ru 0.00010 0.02959 1.64877 62 Ru -0.00120 0.01851 -2.35627 63 Ru -0.00394 0.07151 0.41553 64 Ru 0.00244 0.03724 -0.29481 65 Ru 0.00069 -0.01123 0.01540 66 Ru -0.00089 -0.00480 0.00993 67 Ru -0.00238 0.00365 0.02445 68 O -0.00060 0.00419 0.02383 69 O 0.00459 0.00154 -0.00421 70 Ni -0.00326 0.00817 0.00145 71 Ni -0.00090 0.00171 0.00545 72 O 0.00226 0.00822 -0.00581 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196544 -0.002261 20.156044 ( 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 -0.007230 0.009680 23.473646 ( 0.0000, 0.0000, 0.0000) 9 O 3.195508 0.007280 22.812194 ( 0.0000, 0.0000, 0.0000) 10 O 1.245338 1.533223 21.427848 ( 0.0000, 0.0000, 0.0000) 11 O 5.145710 1.532168 21.425007 ( 0.0000, 0.0000, 0.0000) 12 O 4.433662 1.599450 24.709208 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195461 3.100094 20.181136 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.013467 3.128437 23.307501 ( 0.0000, 0.0000, 0.0000) 22 O 3.196160 3.112268 22.677638 ( 0.0000, 0.0000, 0.0000) 23 O 1.241689 4.663277 21.401302 ( 0.0000, 0.0000, 0.0000) 24 O 5.143607 4.663475 21.393001 ( 0.0000, 0.0000, 0.0000) 25 O -0.001720 3.074992 25.800671 ( 0.0000, 0.0000, 0.0000) 26 O 4.409663 4.643812 24.716010 ( 0.0000, 0.0000, 0.0000) 27 O 1.978412 4.643540 24.708226 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194786 6.234560 20.175872 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.010012 6.168312 23.335018 ( 0.0000, 0.0000, 0.0000) 37 O 3.196017 6.235368 22.575725 ( 0.0000, 0.0000, 0.0000) 38 O 1.231900 7.792035 21.436534 ( 0.0000, 0.0000, 0.0000) 39 O 5.158071 7.793293 21.432207 ( 0.0000, 0.0000, 0.0000) 40 O -0.004059 6.163378 25.830632 ( 0.0000, 0.0000, 0.0000) 41 O 4.443084 7.742641 24.759955 ( 0.0000, 0.0000, 0.0000) 42 O 1.940584 7.744483 24.756256 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002345 0.002408 21.447494 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195500 1.540693 21.484032 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192897 -0.026611 24.872106 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004862 1.680924 24.602479 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003977 3.095907 21.400531 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193458 4.642119 21.442680 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193161 3.181567 25.029680 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004233 6.230619 21.411014 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195136 7.821728 21.459048 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.006006 7.581436 24.670945 ( 0.0000, 0.0000, 0.0000) 68 O 3.185172 3.076832 26.704650 ( 0.0000, 0.0000, 0.0000) 69 O 3.194070 0.093902 26.580235 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193252 6.202319 24.516133 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004900 4.611179 24.656916 ( 0.0000, 0.0000, 1.1000) 72 O 1.953572 1.599071 24.703631 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:35:52 -2.89 +inf -519.481928 2 1 -0.8425 iter: 2 02:36:55 -1.65 -1.78 -568.555622 36 1 -2.2729 iter: 3 02:37:57 -1.94 -1.31 -516.464870 36 1 -0.1448 iter: 4 02:38:59 -2.58 -2.22 -516.001614 3 1 -0.0148 iter: 5 02:40:01 -2.84 -2.59 -515.871874 3 1 +0.0662 iter: 6 02:41:03 -3.75 -2.95 -515.870979 2 1 +0.1031 iter: 7 02:42:05 -3.77 -3.03 -515.859113 3 1 +0.1150 iter: 8 02:43:07 -4.46 -3.21 -515.861398 2 1 +0.1398 iter: 9 02:44:10 -4.33 -3.38 -515.869173 3 1 +0.1906 iter: 10 02:45:12 -4.24 -3.48 -515.875803 2 1 +0.2265 iter: 11 02:46:14 -4.49 -3.42 -515.881362 3 1 +0.2109 iter: 12 02:47:16 -5.50 -3.29 -515.878628 2 1 +0.2218 iter: 13 02:48:18 -5.22 -3.38 -515.876521 2 1 +0.2149 iter: 14 02:49:20 -5.11 -3.40 -515.874677 2 1 +0.2019 iter: 15 02:50:22 -5.27 -3.44 -515.872826 2 1 +0.1778 iter: 16 02:51:24 -5.31 -3.49 -515.873672 2 1 +0.1799 iter: 17 02:52:26 -5.53 -3.41 -515.871507 3 1 +0.1564 iter: 18 02:53:28 -5.50 -3.56 -515.870177 2 1 +0.1338 iter: 19 02:54:30 -5.54 -3.71 -515.869830 2 1 +0.1377 iter: 20 02:55:32 -5.78 -3.80 -515.869481 2 1 +0.1268 iter: 21 02:56:35 -5.53 -3.86 -515.868755 2 1 +0.0905 iter: 22 02:57:37 -5.57 -3.91 -515.868312 2 1 +0.0659 iter: 23 02:58:39 -5.69 -3.90 -515.867734 2 1 +0.0193 iter: 24 02:59:41 -5.48 -3.85 -515.869442 2 1 +0.1263 iter: 25 03:00:43 -5.18 -3.94 -515.870937 2 1 +0.1930 iter: 26 03:01:45 -6.28 -3.84 -515.870583 2 1 +0.1752 iter: 27 03:02:48 -5.96 -3.89 -515.869500 2 1 +0.1246 iter: 28 03:03:50 -6.00 -3.86 -515.870420 2 1 +0.1653 iter: 29 03:04:52 -5.87 -3.92 -515.872072 2 1 +0.1910 iter: 30 03:05:54 -5.93 -3.59 -515.870015 2 1 +0.1525 iter: 31 03:06:56 -6.29 -3.95 -515.869644 2 1 +0.1393 iter: 32 03:07:58 -6.54 -3.98 -515.870010 2 1 +0.1561 iter: 33 03:09:00 -6.81 -3.96 -515.869854 2 1 +0.1446 iter: 34 03:10:02 -6.99 -3.98 -515.869827 2 1 +0.1441 iter: 35 03:11:05 -6.51 -3.96 -515.869723 2 1 +0.1314 iter: 36 03:12:07 -5.93 -4.02 -515.869196 2 1 +0.0959 iter: 37 03:13:09 -6.52 -4.06 -515.869603 2 1 +0.1109 Converged after 37 iterations. Dipole moment: (-53.456636, -49.895081, -0.226713) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.124805) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003252) 1 O ( 0.000000, 0.000000, -0.009600) 2 O ( 0.000000, 0.000000, -0.012527) 3 O ( 0.000000, 0.000000, -0.012524) 4 O ( 0.000000, 0.000000, 0.033149) 5 O ( 0.000000, 0.000000, 0.009315) 6 O ( 0.000000, 0.000000, -0.002048) 7 O ( 0.000000, 0.000000, -0.001976) 8 O ( 0.000000, 0.000000, -0.031731) 9 O ( 0.000000, 0.000000, -0.006814) 10 O ( 0.000000, 0.000000, -0.003728) 11 O ( 0.000000, 0.000000, -0.003882) 12 O ( 0.000000, 0.000000, 0.003549) 13 O ( 0.000000, 0.000000, -0.004117) 14 O ( 0.000000, 0.000000, -0.005099) 15 O ( 0.000000, 0.000000, 0.000298) 16 O ( 0.000000, 0.000000, 0.000305) 17 O ( 0.000000, 0.000000, 0.016694) 18 O ( 0.000000, 0.000000, -0.002626) 19 O ( 0.000000, 0.000000, 0.001825) 20 O ( 0.000000, 0.000000, 0.001858) 21 O ( 0.000000, 0.000000, -0.019122) 22 O ( 0.000000, 0.000000, 0.009031) 23 O ( 0.000000, 0.000000, -0.002458) 24 O ( 0.000000, 0.000000, -0.002564) 25 O ( 0.000000, 0.000000, 0.154348) 26 O ( 0.000000, 0.000000, -0.046793) 27 O ( 0.000000, 0.000000, -0.046549) 28 O ( 0.000000, 0.000000, 0.006293) 29 O ( 0.000000, 0.000000, -0.001629) 30 O ( 0.000000, 0.000000, 0.004324) 31 O ( 0.000000, 0.000000, 0.004349) 32 O ( 0.000000, 0.000000, 0.012669) 33 O ( 0.000000, 0.000000, -0.002743) 34 O ( 0.000000, 0.000000, 0.001260) 35 O ( 0.000000, 0.000000, 0.001302) 36 O ( 0.000000, 0.000000, -0.011454) 37 O ( 0.000000, 0.000000, -0.041043) 38 O ( 0.000000, 0.000000, -0.003907) 39 O ( 0.000000, 0.000000, -0.004005) 40 O ( 0.000000, 0.000000, 0.190209) 41 O ( 0.000000, 0.000000, -0.013815) 42 O ( 0.000000, 0.000000, -0.013764) 43 O ( 0.000000, 0.000000, 0.053455) 44 O ( 0.000000, 0.000000, 0.033243) 45 O ( 0.000000, 0.000000, -0.140321) 46 Ru ( 0.000000, 0.000000, -0.160749) 47 Ru ( 0.000000, 0.000000, 0.846032) 48 Ru ( 0.000000, 0.000000, -0.026204) 49 Ru ( 0.000000, 0.000000, 0.038308) 50 Ru ( 0.000000, 0.000000, -0.252455) 51 Ru ( 0.000000, 0.000000, 0.178295) 52 Ru ( 0.000000, 0.000000, 0.162260) 53 Ru ( 0.000000, 0.000000, 0.466656) 54 Ru ( 0.000000, 0.000000, -0.247508) 55 Ru ( 0.000000, 0.000000, -0.587650) 56 Ru ( 0.000000, 0.000000, 0.020468) 57 Ru ( 0.000000, 0.000000, 0.028185) 58 Ru ( 0.000000, 0.000000, 0.007497) 59 Ru ( 0.000000, 0.000000, 0.011718) 60 Ru ( 0.000000, 0.000000, -0.001775) 61 Ru ( 0.000000, 0.000000, 0.317096) 62 Ru ( 0.000000, 0.000000, -0.513392) 63 Ru ( 0.000000, 0.000000, 0.055036) 64 Ru ( 0.000000, 0.000000, 0.066506) 65 Ru ( 0.000000, 0.000000, -0.100352) 66 Ru ( 0.000000, 0.000000, 0.283882) 67 Ru ( 0.000000, 0.000000, 0.669808) 68 O ( 0.000000, 0.000000, 0.030590) 69 O ( 0.000000, 0.000000, 0.143220) 70 Ni ( 0.000000, 0.000000, -1.126942) 71 Ni ( 0.000000, 0.000000, -0.480695) 72 O ( 0.000000, 0.000000, 0.003544) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +388.020375 Potential: -543.985496 External: +0.000000 XC: -383.074815 Entropy (-ST): -0.361169 Local: +23.350917 -------------------------- Free energy: -516.050188 Extrapolated: -515.869603 Dipole-layer corrected work functions: 5.661617, 6.349444 eV Spin contamination: 4.462603 electrons Fermi level: -6.00553 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09998 0.28954 -6.13611 0.31053 0 338 -6.04865 0.23439 -6.00368 0.16358 0 339 -5.98307 0.12985 -5.93503 0.06541 0 340 -5.92912 0.05942 -5.91921 0.05035 1 337 -6.08957 0.28100 -6.10901 0.29597 1 338 -6.02254 0.19475 -6.01586 0.18383 1 339 -5.99538 0.14981 -5.96445 0.10181 1 340 -5.92401 0.05459 -5.92671 0.05710 No gap Forces in eV/Ang: 0 O -0.00119 -0.01368 -0.38366 1 O 0.00013 -0.03381 0.50298 2 O -0.58626 0.01594 -0.69252 3 O 0.58669 0.01603 -0.69220 4 O -0.00235 -0.04129 -0.00173 5 O 0.00048 0.02493 0.40228 6 O 0.01507 -0.00289 -0.07493 7 O -0.01636 -0.00411 -0.07857 8 O -0.00071 0.00065 -0.00766 9 O -0.00497 0.01888 -0.00800 10 O -0.00589 0.00518 -0.01086 11 O 0.00241 0.00636 -0.01116 12 O -0.04718 -0.00617 -0.00609 13 O 0.00012 -0.03619 -0.35821 14 O 0.00047 0.03617 0.60334 15 O -0.45324 -0.00696 -0.68330 16 O 0.45276 -0.00700 -0.68329 17 O -0.00578 0.02740 -0.02286 18 O -0.00090 0.02458 0.28564 19 O -0.03803 0.00802 -0.00960 20 O 0.03619 0.00730 -0.01352 21 O 0.00040 -0.03645 0.03079 22 O -0.00564 -0.01425 -0.01828 23 O 0.00069 0.00171 -0.01454 24 O -0.00699 0.00332 -0.01899 25 O -0.00508 -0.02391 -0.01497 26 O 0.01384 -0.04067 -0.02699 27 O -0.00633 -0.02174 -0.00642 28 O 0.00034 0.04932 -0.33235 29 O 0.00118 -0.02724 0.41943 30 O -0.44936 -0.00656 -0.67954 31 O 0.44989 -0.00633 -0.67922 32 O -0.00331 -0.00085 0.00750 33 O -0.00119 -0.03424 0.30495 34 O 0.00052 0.00556 -0.09016 35 O -0.00225 0.00790 -0.09487 36 O -0.00634 0.04444 -0.01032 37 O -0.00466 0.00811 0.02540 38 O -0.01457 -0.00194 -0.00550 39 O 0.00538 -0.00203 -0.00848 40 O -0.00993 0.02591 0.01132 41 O -0.00989 0.01636 -0.01462 42 O -0.00494 0.02255 -0.01340 43 O 0.00007 0.13132 1.38660 44 O 0.00021 -0.11736 1.34793 45 O 0.00009 -0.01364 1.49245 46 Ru -0.00006 -0.01609 1.71300 47 Ru -0.00061 0.05289 -2.58784 48 Ru -0.00029 0.01163 0.33376 49 Ru 0.00332 -0.09412 -0.33805 50 Ru 0.00099 0.01319 -0.02420 51 Ru 0.00195 0.01153 -0.04629 52 Ru -0.00938 -0.06189 0.00854 53 Ru 0.00541 0.03519 -0.01493 54 Ru 0.00003 -0.01556 1.66436 55 Ru -0.00048 -0.10498 -2.29748 56 Ru -0.00167 -0.03829 0.44578 57 Ru 0.00133 0.03469 -0.39188 58 Ru 0.00533 0.01280 0.01417 59 Ru 0.00504 0.04659 -0.01286 60 Ru 0.00442 0.03003 -0.04348 61 Ru 0.00010 0.02960 1.63284 62 Ru -0.00127 0.05450 -2.28516 63 Ru -0.00388 0.07125 0.41736 64 Ru 0.00277 0.03842 -0.30323 65 Ru 0.00516 -0.01268 0.04963 66 Ru 0.00267 -0.02484 -0.01418 67 Ru 0.00185 -0.02696 -0.01204 68 O -0.00240 0.00348 0.04420 69 O 0.00764 -0.00206 -0.00858 70 Ni -0.00151 0.01030 0.00509 71 Ni 0.00276 0.00339 -0.00230 72 O 0.03803 -0.00276 0.00268 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196496 -0.002583 20.155808 ( 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 -0.007243 0.009693 23.473669 ( 0.0000, 0.0000, 0.0000) 9 O 3.195436 0.007470 22.812071 ( 0.0000, 0.0000, 0.0000) 10 O 1.245270 1.533327 21.427711 ( 0.0000, 0.0000, 0.0000) 11 O 5.145720 1.532284 21.424863 ( 0.0000, 0.0000, 0.0000) 12 O 4.433188 1.599531 24.709240 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195354 3.100458 20.180952 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.013496 3.128077 23.307807 ( 0.0000, 0.0000, 0.0000) 22 O 3.196065 3.112039 22.677629 ( 0.0000, 0.0000, 0.0000) 23 O 1.241651 4.663287 21.401142 ( 0.0000, 0.0000, 0.0000) 24 O 5.143540 4.663497 21.392774 ( 0.0000, 0.0000, 0.0000) 25 O -0.001814 3.075139 25.800296 ( 0.0000, 0.0000, 0.0000) 26 O 4.409709 4.643806 24.715573 ( 0.0000, 0.0000, 0.0000) 27 O 1.978307 4.643675 24.708133 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194748 6.234503 20.175883 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.010115 6.168453 23.335012 ( 0.0000, 0.0000, 0.0000) 37 O 3.195950 6.235482 22.576118 ( 0.0000, 0.0000, 0.0000) 38 O 1.231719 7.791958 21.436456 ( 0.0000, 0.0000, 0.0000) 39 O 5.158121 7.793223 21.432096 ( 0.0000, 0.0000, 0.0000) 40 O -0.004215 6.162922 25.830853 ( 0.0000, 0.0000, 0.0000) 41 O 4.442863 7.742582 24.759675 ( 0.0000, 0.0000, 0.0000) 42 O 1.940617 7.744522 24.756032 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002352 0.002693 21.447125 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195512 1.540979 21.483508 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192782 -0.027246 24.872432 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004802 1.681204 24.602396 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003943 3.096116 21.400848 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193495 4.642568 21.442596 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193188 3.181659 25.029304 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004202 6.230333 21.411625 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195151 7.821254 21.458892 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.006026 7.580895 24.671096 ( 0.0000, 0.0000, 0.0000) 68 O 3.185139 3.076876 26.704834 ( 0.0000, 0.0000, 0.0000) 69 O 3.194185 0.093810 26.580031 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193195 6.202799 24.516288 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004885 4.611344 24.656489 ( 0.0000, 0.0000, 1.1000) 72 O 1.953915 1.599176 24.703797 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:15:24 -4.01 +inf -516.048507 3 1 -0.2102 iter: 2 03:16:27 -3.11 -2.49 -517.462478 3 1 -0.2741 iter: 3 03:17:33 -3.31 -2.02 -515.869515 3 1 -0.2049 iter: 4 03:18:37 -4.10 -3.33 -515.868172 2 1 -0.2486 iter: 5 03:19:39 -4.24 -3.41 -515.864707 2 1 -0.3592 iter: 6 03:20:41 -4.50 -3.54 -515.863938 2 1 -0.4360 iter: 7 03:21:43 -4.98 -3.56 -515.864376 2 1 -0.4329 iter: 8 03:22:45 -5.26 -3.42 -515.868820 2 1 -0.5666 iter: 9 03:23:47 -5.00 -3.38 -515.863257 2 1 -0.3962 iter: 10 03:24:50 -5.37 -3.58 -515.862935 2 1 -0.3714 iter: 11 03:25:52 -5.39 -3.63 -515.862441 2 1 -0.3318 iter: 12 03:26:54 -5.75 -3.64 -515.862782 3 1 -0.3349 iter: 13 03:27:56 -5.80 -3.59 -515.862488 2 1 -0.2838 iter: 14 03:28:58 -5.80 -3.87 -515.861507 2 1 -0.3211 iter: 15 03:30:01 -6.19 -3.96 -515.861405 2 1 -0.3401 iter: 16 03:31:03 -6.37 -3.82 -515.861292 2 1 -0.3300 iter: 17 03:32:05 -6.36 -3.89 -515.861767 2 1 -0.2899 iter: 18 03:33:07 -5.92 -3.91 -515.860673 2 1 -0.3887 iter: 19 03:34:09 -5.94 -3.71 -515.861246 2 1 -0.3214 iter: 20 03:35:11 -6.22 -4.05 -515.861202 2 1 -0.3259 Converged after 20 iterations. Dipole moment: (-53.437900, -49.841059, -0.224035) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.376195) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001529) 1 O ( 0.000000, 0.000000, -0.013762) 2 O ( 0.000000, 0.000000, -0.013723) 3 O ( 0.000000, 0.000000, -0.013719) 4 O ( 0.000000, 0.000000, 0.032397) 5 O ( 0.000000, 0.000000, 0.009689) 6 O ( 0.000000, 0.000000, -0.002057) 7 O ( 0.000000, 0.000000, -0.001981) 8 O ( 0.000000, 0.000000, -0.031693) 9 O ( 0.000000, 0.000000, -0.007888) 10 O ( 0.000000, 0.000000, -0.003839) 11 O ( 0.000000, 0.000000, -0.003991) 12 O ( 0.000000, 0.000000, 0.003538) 13 O ( 0.000000, 0.000000, -0.004332) 14 O ( 0.000000, 0.000000, -0.009746) 15 O ( 0.000000, 0.000000, 0.001460) 16 O ( 0.000000, 0.000000, 0.001472) 17 O ( 0.000000, 0.000000, 0.017238) 18 O ( 0.000000, 0.000000, -0.002420) 19 O ( 0.000000, 0.000000, 0.001730) 20 O ( 0.000000, 0.000000, 0.001772) 21 O ( 0.000000, 0.000000, -0.019574) 22 O ( 0.000000, 0.000000, 0.008383) 23 O ( 0.000000, 0.000000, -0.002445) 24 O ( 0.000000, 0.000000, -0.002557) 25 O ( 0.000000, 0.000000, 0.154780) 26 O ( 0.000000, 0.000000, -0.046682) 27 O ( 0.000000, 0.000000, -0.046463) 28 O ( 0.000000, 0.000000, 0.007128) 29 O ( 0.000000, 0.000000, -0.010918) 30 O ( 0.000000, 0.000000, 0.005009) 31 O ( 0.000000, 0.000000, 0.005031) 32 O ( 0.000000, 0.000000, 0.013853) 33 O ( 0.000000, 0.000000, -0.002296) 34 O ( 0.000000, 0.000000, 0.001463) 35 O ( 0.000000, 0.000000, 0.001504) 36 O ( 0.000000, 0.000000, -0.011814) 37 O ( 0.000000, 0.000000, -0.043181) 38 O ( 0.000000, 0.000000, -0.004090) 39 O ( 0.000000, 0.000000, -0.004179) 40 O ( 0.000000, 0.000000, 0.191112) 41 O ( 0.000000, 0.000000, -0.014187) 42 O ( 0.000000, 0.000000, -0.014148) 43 O ( 0.000000, 0.000000, 0.005562) 44 O ( 0.000000, 0.000000, 0.005911) 45 O ( 0.000000, 0.000000, -0.152175) 46 Ru ( 0.000000, 0.000000, -0.159910) 47 Ru ( 0.000000, 0.000000, 0.652255) 48 Ru ( 0.000000, 0.000000, -0.016170) 49 Ru ( 0.000000, 0.000000, 0.036553) 50 Ru ( 0.000000, 0.000000, -0.254615) 51 Ru ( 0.000000, 0.000000, 0.174931) 52 Ru ( 0.000000, 0.000000, 0.168287) 53 Ru ( 0.000000, 0.000000, 0.468630) 54 Ru ( 0.000000, 0.000000, -0.257760) 55 Ru ( 0.000000, 0.000000, -0.602650) 56 Ru ( 0.000000, 0.000000, 0.028850) 57 Ru ( 0.000000, 0.000000, 0.023205) 58 Ru ( 0.000000, 0.000000, 0.005540) 59 Ru ( 0.000000, 0.000000, 0.011562) 60 Ru ( 0.000000, 0.000000, -0.001217) 61 Ru ( 0.000000, 0.000000, 0.339641) 62 Ru ( 0.000000, 0.000000, -0.673694) 63 Ru ( 0.000000, 0.000000, 0.074561) 64 Ru ( 0.000000, 0.000000, 0.062020) 65 Ru ( 0.000000, 0.000000, -0.103282) 66 Ru ( 0.000000, 0.000000, 0.268418) 67 Ru ( 0.000000, 0.000000, 0.672343) 68 O ( 0.000000, 0.000000, 0.030844) 69 O ( 0.000000, 0.000000, 0.148079) 70 Ni ( 0.000000, 0.000000, -1.126230) 71 Ni ( 0.000000, 0.000000, -0.483710) 72 O ( 0.000000, 0.000000, 0.003531) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.857926 Potential: -543.834527 External: +0.000000 XC: -383.058828 Entropy (-ST): -0.374735 Local: +23.361594 -------------------------- Free energy: -516.048570 Extrapolated: -515.861202 Dipole-layer corrected work functions: 5.664607, 6.344311 eV Spin contamination: 4.329879 electrons Fermi level: -6.00446 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09498 0.28647 -6.13539 0.31068 0 338 -6.01490 0.18400 -6.01249 0.18003 0 339 -5.97674 0.12161 -5.95625 0.09201 0 340 -5.92900 0.06035 -5.92454 0.05607 1 337 -6.05928 0.24986 -6.11225 0.29874 1 338 -6.00929 0.17471 -6.02093 0.19388 1 339 -5.98937 0.14170 -5.96740 0.10758 1 340 -5.91564 0.04825 -5.95833 0.09481 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00116 -0.02149 -0.37776 1 O 0.00022 0.04750 0.48863 2 O -0.56606 0.01452 -0.69994 3 O 0.56650 0.01462 -0.69965 4 O -0.00215 0.01850 0.02520 5 O 0.00047 0.02547 0.40693 6 O 0.00785 -0.00359 -0.08737 7 O -0.00912 -0.00487 -0.09147 8 O -0.00162 -0.01953 -0.02021 9 O -0.00404 0.02026 -0.00969 10 O -0.01439 0.01459 -0.00764 11 O 0.00986 0.01600 -0.00716 12 O -0.02858 -0.00074 0.00656 13 O 0.00015 -0.03275 -0.34900 14 O 0.00060 -0.01623 0.52877 15 O -0.45905 -0.00357 -0.68796 16 O 0.45857 -0.00364 -0.68795 17 O -0.00690 -0.00944 0.00952 18 O -0.00112 0.02730 0.29181 19 O -0.03314 0.01054 -0.00927 20 O 0.03133 0.00998 -0.01341 21 O 0.00247 -0.05166 0.06498 22 O -0.00549 -0.03218 0.03280 23 O 0.00695 0.00321 -0.00474 24 O -0.01163 0.00334 -0.00849 25 O -0.00464 -0.02023 -0.03135 26 O -0.02606 -0.01467 -0.01253 27 O 0.02274 -0.01005 0.01066 28 O 0.00037 0.05390 -0.32209 29 O 0.00122 -0.05292 0.54453 30 O -0.47875 -0.00813 -0.68726 31 O 0.47927 -0.00789 -0.68696 32 O -0.00225 -0.01531 0.01882 33 O -0.00118 -0.03800 0.28989 34 O 0.00807 0.00409 -0.08231 35 O -0.00975 0.00634 -0.08715 36 O -0.00324 0.03011 0.02585 37 O -0.00381 -0.00525 0.03147 38 O -0.01382 -0.01352 -0.00468 39 O 0.00378 -0.01228 -0.00661 40 O -0.00849 -0.00288 0.01600 41 O -0.02521 -0.00026 -0.00578 42 O 0.01550 0.00463 -0.00323 43 O 0.00011 0.04842 1.38812 44 O 0.00028 -0.05863 1.36998 45 O 0.00002 0.01669 1.41288 46 Ru -0.00009 -0.03416 1.72556 47 Ru -0.00074 0.01893 -2.43896 48 Ru -0.00057 -0.00263 0.31441 49 Ru 0.00318 -0.09009 -0.33541 50 Ru -0.00038 -0.00189 -0.01596 51 Ru 0.00019 0.00401 -0.03523 52 Ru -0.00692 -0.02429 -0.03801 53 Ru 0.00028 0.00612 -0.00387 54 Ru 0.00004 -0.00412 1.67067 55 Ru -0.00046 -0.01386 -2.34848 56 Ru -0.00217 -0.02833 0.41833 57 Ru 0.00110 0.02745 -0.39049 58 Ru 0.00151 0.00624 -0.01014 59 Ru 0.00141 0.02919 -0.02308 60 Ru 0.00128 0.02768 -0.01749 61 Ru 0.00009 0.03344 1.65219 62 Ru -0.00117 -0.01488 -2.43888 63 Ru -0.00414 0.07102 0.40760 64 Ru 0.00260 0.04129 -0.30549 65 Ru 0.00140 0.00409 0.01209 66 Ru -0.00011 -0.01618 -0.01851 67 Ru -0.00285 0.01570 -0.01571 68 O -0.00257 0.00309 0.02305 69 O 0.00487 -0.00486 0.01636 70 Ni -0.00086 -0.00166 0.00331 71 Ni 0.00311 0.00093 0.00918 72 O 0.02306 -0.00274 0.01349 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196203 -0.001409 20.156534 ( 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 -0.007387 0.008074 23.473373 ( 0.0000, 0.0000, 0.0000) 9 O 3.195199 0.008494 22.811214 ( 0.0000, 0.0000, 0.0000) 10 O 1.244128 1.534545 21.427312 ( 0.0000, 0.0000, 0.0000) 11 O 5.146706 1.533674 21.424545 ( 0.0000, 0.0000, 0.0000) 12 O 4.430683 1.599864 24.709921 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.194592 3.101080 20.182011 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.013538 3.125404 23.312229 ( 0.0000, 0.0000, 0.0000) 22 O 3.195501 3.109330 22.680086 ( 0.0000, 0.0000, 0.0000) 23 O 1.242088 4.663409 21.400661 ( 0.0000, 0.0000, 0.0000) 24 O 5.142914 4.663625 21.391979 ( 0.0000, 0.0000, 0.0000) 25 O -0.002317 3.077933 25.795497 ( 0.0000, 0.0000, 0.0000) 26 O 4.408217 4.645536 24.714102 ( 0.0000, 0.0000, 0.0000) 27 O 1.979224 4.645251 24.708838 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194614 6.233143 20.176522 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.010562 6.169102 23.337022 ( 0.0000, 0.0000, 0.0000) 37 O 3.195631 6.235498 22.579913 ( 0.0000, 0.0000, 0.0000) 38 O 1.230532 7.790685 21.436365 ( 0.0000, 0.0000, 0.0000) 39 O 5.158721 7.791974 21.431932 ( 0.0000, 0.0000, 0.0000) 40 O -0.004830 6.157823 25.832628 ( 0.0000, 0.0000, 0.0000) 41 O 4.441369 7.741128 24.757749 ( 0.0000, 0.0000, 0.0000) 42 O 1.941707 7.743479 24.754729 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002291 0.004081 21.444722 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195777 1.542573 21.479895 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192263 -0.032802 24.872991 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004004 1.684490 24.600755 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003441 3.097997 21.402827 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194047 4.645856 21.442337 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193696 3.183396 25.026089 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003725 6.228323 21.417246 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195471 7.817737 21.457189 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005740 7.576924 24.672018 ( 0.0000, 0.0000, 0.0000) 68 O 3.184926 3.076703 26.704960 ( 0.0000, 0.0000, 0.0000) 69 O 3.194527 0.092540 26.578689 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.192995 6.204906 24.518095 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004472 4.613410 24.653721 ( 0.0000, 0.0000, 1.1000) 72 O 1.956305 1.599393 24.705024 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:37:27 -2.51 +inf -520.268318 3 1 +0.1460 iter: 2 03:38:29 -1.75 -1.80 -562.066181 4 1 +0.0031 iter: 3 03:39:31 -1.96 -1.31 -515.914571 4 1 -0.1086 iter: 4 03:40:33 -2.90 -2.59 -515.863491 3 1 -0.0566 iter: 5 03:41:35 -3.37 -2.77 -515.839813 3 1 -0.0267 iter: 6 03:42:37 -3.66 -3.00 -515.847361 3 1 -0.0253 iter: 7 03:43:40 -3.83 -3.08 -515.863026 3 1 +0.0764 iter: 8 03:44:43 -4.25 -3.11 -515.857487 3 1 +0.0994 iter: 9 03:45:45 -4.49 -3.31 -515.861310 2 1 +0.1311 iter: 10 03:46:47 -4.10 -3.35 -515.875782 3 1 +0.2536 iter: 11 03:47:49 -4.53 -3.31 -515.878814 2 1 +0.2458 iter: 12 03:48:51 -5.12 -3.25 -515.880095 2 1 +0.2605 iter: 13 03:49:53 -4.93 -3.26 -515.873791 2 1 +0.2445 iter: 14 03:50:56 -4.73 -3.35 -515.871250 2 1 +0.2152 iter: 15 03:51:58 -5.05 -3.38 -515.877045 3 1 +0.1838 iter: 16 03:53:00 -4.90 -3.14 -515.869997 3 1 +0.1759 iter: 17 03:54:02 -5.18 -3.43 -515.867689 2 1 +0.1550 iter: 18 03:55:05 -5.24 -3.61 -515.866961 2 1 +0.1081 iter: 19 03:56:07 -5.59 -3.66 -515.867243 2 1 +0.1050 iter: 20 03:57:09 -5.44 -3.69 -515.866630 2 1 +0.0783 iter: 21 03:58:11 -5.61 -3.71 -515.866626 2 1 +0.0699 iter: 22 03:59:13 -5.58 -3.87 -515.866557 2 1 +0.0523 iter: 23 04:00:15 -5.54 -3.94 -515.866298 2 1 +0.0193 iter: 24 04:01:17 -6.42 -3.95 -515.866471 2 1 +0.0345 iter: 25 04:02:19 -6.58 -3.95 -515.866230 2 1 +0.0202 iter: 26 04:03:21 -6.69 -3.93 -515.866196 2 1 +0.0287 iter: 27 04:04:24 -6.58 -3.97 -515.866097 2 1 +0.0311 iter: 28 04:05:26 -5.97 -4.00 -515.866122 2 1 +0.0297 iter: 29 04:06:28 -6.23 -3.88 -515.865670 2 1 +0.0163 iter: 30 04:07:30 -6.92 -3.94 -515.865603 2 1 +0.0130 iter: 31 04:08:32 -6.25 -3.94 -515.865777 2 1 +0.0143 iter: 32 04:09:35 -6.08 -3.84 -515.865405 2 1 +0.0039 iter: 33 04:10:37 -6.46 -3.96 -515.865454 2 1 +0.0008 iter: 34 04:11:39 -6.44 -3.89 -515.865074 2 1 -0.0114 iter: 35 04:12:41 -7.06 -3.95 -515.865232 2 1 -0.0047 iter: 36 04:13:44 -6.40 -3.97 -515.864643 2 1 -0.0388 iter: 37 04:14:46 -6.21 -3.95 -515.865448 2 1 -0.0019 iter: 38 04:15:48 -5.96 -4.00 -515.866209 2 1 +0.0280 iter: 39 04:16:51 -6.16 -3.88 -515.865254 2 1 -0.0093 iter: 40 04:17:53 -6.28 -4.07 -515.865220 2 1 -0.0204 Converged after 40 iterations. Dipole moment: (-53.433539, -49.616407, -0.225883) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.004332) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002739) 1 O ( 0.000000, 0.000000, -0.010526) 2 O ( 0.000000, 0.000000, -0.013074) 3 O ( 0.000000, 0.000000, -0.013067) 4 O ( 0.000000, 0.000000, 0.032027) 5 O ( 0.000000, 0.000000, 0.009590) 6 O ( 0.000000, 0.000000, -0.002011) 7 O ( 0.000000, 0.000000, -0.001979) 8 O ( 0.000000, 0.000000, -0.032603) 9 O ( 0.000000, 0.000000, -0.006537) 10 O ( 0.000000, 0.000000, -0.004056) 11 O ( 0.000000, 0.000000, -0.004195) 12 O ( 0.000000, 0.000000, 0.003734) 13 O ( 0.000000, 0.000000, -0.004281) 14 O ( 0.000000, 0.000000, -0.005940) 15 O ( 0.000000, 0.000000, -0.000016) 16 O ( 0.000000, 0.000000, -0.000006) 17 O ( 0.000000, 0.000000, 0.016807) 18 O ( 0.000000, 0.000000, -0.002497) 19 O ( 0.000000, 0.000000, 0.001831) 20 O ( 0.000000, 0.000000, 0.001870) 21 O ( 0.000000, 0.000000, -0.017839) 22 O ( 0.000000, 0.000000, 0.009215) 23 O ( 0.000000, 0.000000, -0.002670) 24 O ( 0.000000, 0.000000, -0.002836) 25 O ( 0.000000, 0.000000, 0.154489) 26 O ( 0.000000, 0.000000, -0.046435) 27 O ( 0.000000, 0.000000, -0.046393) 28 O ( 0.000000, 0.000000, 0.005684) 29 O ( 0.000000, 0.000000, -0.002995) 30 O ( 0.000000, 0.000000, 0.003467) 31 O ( 0.000000, 0.000000, 0.003502) 32 O ( 0.000000, 0.000000, 0.012999) 33 O ( 0.000000, 0.000000, -0.002304) 34 O ( 0.000000, 0.000000, 0.001297) 35 O ( 0.000000, 0.000000, 0.001313) 36 O ( 0.000000, 0.000000, -0.012287) 37 O ( 0.000000, 0.000000, -0.042425) 38 O ( 0.000000, 0.000000, -0.003976) 39 O ( 0.000000, 0.000000, -0.004030) 40 O ( 0.000000, 0.000000, 0.189132) 41 O ( 0.000000, 0.000000, -0.014478) 42 O ( 0.000000, 0.000000, -0.014465) 43 O ( 0.000000, 0.000000, 0.049048) 44 O ( 0.000000, 0.000000, 0.025105) 45 O ( 0.000000, 0.000000, -0.140329) 46 Ru ( 0.000000, 0.000000, -0.174577) 47 Ru ( 0.000000, 0.000000, 0.794004) 48 Ru ( 0.000000, 0.000000, -0.025161) 49 Ru ( 0.000000, 0.000000, 0.039362) 50 Ru ( 0.000000, 0.000000, -0.259746) 51 Ru ( 0.000000, 0.000000, 0.185516) 52 Ru ( 0.000000, 0.000000, 0.158986) 53 Ru ( 0.000000, 0.000000, 0.470480) 54 Ru ( 0.000000, 0.000000, -0.244450) 55 Ru ( 0.000000, 0.000000, -0.606636) 56 Ru ( 0.000000, 0.000000, 0.022646) 57 Ru ( 0.000000, 0.000000, 0.027464) 58 Ru ( 0.000000, 0.000000, 0.004294) 59 Ru ( 0.000000, 0.000000, 0.005988) 60 Ru ( 0.000000, 0.000000, -0.000962) 61 Ru ( 0.000000, 0.000000, 0.305566) 62 Ru ( 0.000000, 0.000000, -0.507406) 63 Ru ( 0.000000, 0.000000, 0.058304) 64 Ru ( 0.000000, 0.000000, 0.066952) 65 Ru ( 0.000000, 0.000000, -0.101012) 66 Ru ( 0.000000, 0.000000, 0.279292) 67 Ru ( 0.000000, 0.000000, 0.662089) 68 O ( 0.000000, 0.000000, 0.031543) 69 O ( 0.000000, 0.000000, 0.140871) 70 Ni ( 0.000000, 0.000000, -1.124840) 71 Ni ( 0.000000, 0.000000, -0.471270) 72 O ( 0.000000, 0.000000, 0.003715) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.495187 Potential: -543.465381 External: +0.000000 XC: -383.072057 Entropy (-ST): -0.367230 Local: +23.360647 -------------------------- Free energy: -516.048835 Extrapolated: -515.865220 Dipole-layer corrected work functions: 5.660417, 6.345726 eV Spin contamination: 4.490508 electrons Fermi level: -6.00307 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.09774 0.28972 -6.13307 0.31029 0 338 -6.03965 0.22505 -5.99909 0.16003 0 339 -5.97874 0.12690 -5.93898 0.07241 0 340 -5.92471 0.05754 -5.91954 0.05278 1 337 -6.07977 0.27419 -6.10923 0.29771 1 338 -6.01688 0.18953 -6.01539 0.18709 1 339 -5.99027 0.14545 -5.96306 0.10332 1 340 -5.91891 0.05222 -5.93350 0.06639 No gap Forces in eV/Ang: 0 O -0.00108 -0.01301 -0.36990 1 O 0.00061 -0.04739 0.48901 2 O -0.57445 0.01764 -0.69255 3 O 0.57491 0.01775 -0.69224 4 O 0.00107 -0.00964 0.00809 5 O 0.00047 0.02792 0.39844 6 O 0.01420 -0.00282 -0.07269 7 O -0.01548 -0.00429 -0.07809 8 O -0.00138 -0.01337 -0.00650 9 O -0.00452 0.01069 -0.02278 10 O 0.00399 0.01390 -0.00670 11 O -0.00394 0.01436 -0.00847 12 O 0.05299 -0.01411 -0.00127 13 O 0.00025 -0.03748 -0.34842 14 O 0.00139 0.03859 0.60268 15 O -0.46206 -0.00969 -0.68784 16 O 0.46147 -0.00975 -0.68785 17 O -0.00101 0.01483 -0.01844 18 O -0.00058 0.03153 0.29744 19 O -0.03556 0.00675 -0.00539 20 O 0.03362 0.00688 -0.01042 21 O 0.00304 0.00913 -0.04878 22 O -0.00112 0.02879 0.00827 23 O 0.00757 0.00168 0.03110 24 O 0.00138 -0.00078 0.02967 25 O 0.00048 -0.01924 0.03932 26 O 0.00160 -0.00266 -0.02035 27 O 0.00044 -0.00239 -0.00854 28 O 0.00049 0.05034 -0.32810 29 O 0.00154 -0.01727 0.44033 30 O -0.44705 -0.00571 -0.68317 31 O 0.44760 -0.00547 -0.68282 32 O -0.00124 -0.00497 0.03625 33 O -0.00046 -0.04040 0.31974 34 O -0.00163 0.00589 -0.08053 35 O 0.00009 0.00788 -0.08569 36 O -0.00073 -0.00025 0.00974 37 O 0.00030 -0.01305 -0.03615 38 O 0.00873 -0.00165 0.00239 39 O -0.00172 -0.00219 0.00191 40 O -0.00644 0.00748 0.02209 41 O 0.00023 -0.00182 0.01265 42 O -0.00827 -0.00481 0.00894 43 O 0.00020 0.09781 1.40382 44 O 0.00030 -0.08581 1.36214 45 O 0.00017 -0.00644 1.46412 46 Ru -0.00007 -0.01961 1.72702 47 Ru -0.00106 0.02628 -2.53388 48 Ru -0.00180 0.00486 0.32523 49 Ru 0.00284 -0.08795 -0.32954 50 Ru -0.00580 -0.05782 0.04292 51 Ru -0.00710 -0.03377 0.08337 52 Ru 0.00595 0.08915 -0.09898 53 Ru -0.01803 -0.15247 0.02409 54 Ru 0.00004 -0.01729 1.68262 55 Ru -0.00065 -0.04867 -2.30858 56 Ru -0.00474 -0.03062 0.44557 57 Ru 0.00061 0.04401 -0.37588 58 Ru -0.01132 -0.05271 -0.03334 59 Ru -0.01270 -0.11165 0.03266 60 Ru -0.00949 -0.03424 0.14377 61 Ru 0.00012 0.03499 1.66393 62 Ru -0.00139 0.02105 -2.30495 63 Ru -0.00485 0.06679 0.40092 64 Ru 0.00224 0.02402 -0.28752 65 Ru -0.01357 0.07933 -0.10821 66 Ru -0.01073 0.10276 0.04010 67 Ru -0.01661 0.14025 0.01116 68 O 0.00130 0.01429 -0.11417 69 O 0.00117 0.00659 0.05770 70 Ni -0.00144 -0.05120 0.00742 71 Ni -0.00571 -0.02448 0.04848 72 O -0.05690 -0.01983 0.00324 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196398 -0.002378 20.155972 ( 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 -0.007284 0.009161 23.473376 ( 0.0000, 0.0000, 0.0000) 9 O 3.195314 0.008038 22.811646 ( 0.0000, 0.0000, 0.0000) 10 O 1.244897 1.533819 21.427413 ( 0.0000, 0.0000, 0.0000) 11 O 5.146007 1.532835 21.424578 ( 0.0000, 0.0000, 0.0000) 12 O 4.432328 1.599642 24.709381 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195069 3.100790 20.181072 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.013414 3.126929 23.309296 ( 0.0000, 0.0000, 0.0000) 22 O 3.195863 3.111195 22.678430 ( 0.0000, 0.0000, 0.0000) 23 O 1.241818 4.663368 21.400980 ( 0.0000, 0.0000, 0.0000) 24 O 5.143308 4.663576 21.392493 ( 0.0000, 0.0000, 0.0000) 25 O -0.001976 3.075500 25.798854 ( 0.0000, 0.0000, 0.0000) 26 O 4.409150 4.644111 24.714862 ( 0.0000, 0.0000, 0.0000) 27 O 1.978714 4.644099 24.708316 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194689 6.234053 20.176240 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.010260 6.168854 23.335689 ( 0.0000, 0.0000, 0.0000) 37 O 3.195825 6.235439 22.577235 ( 0.0000, 0.0000, 0.0000) 38 O 1.231307 7.791517 21.436347 ( 0.0000, 0.0000, 0.0000) 39 O 5.158289 7.792803 21.431947 ( 0.0000, 0.0000, 0.0000) 40 O -0.004483 6.161751 25.831521 ( 0.0000, 0.0000, 0.0000) 41 O 4.442147 7.742158 24.759063 ( 0.0000, 0.0000, 0.0000) 42 O 1.941072 7.744269 24.755572 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002368 0.002952 21.446363 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195555 1.541368 21.482416 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192562 -0.028638 24.872116 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004677 1.681875 24.602209 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003851 3.096505 21.401239 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193594 4.643370 21.442340 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193290 3.182259 25.028827 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004127 6.230060 21.412845 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195190 7.820535 21.458443 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.006067 7.580132 24.671301 ( 0.0000, 0.0000, 0.0000) 68 O 3.185045 3.076926 26.704732 ( 0.0000, 0.0000, 0.0000) 69 O 3.194331 0.093485 26.579871 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193121 6.203325 24.516814 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004759 4.611792 24.655849 ( 0.0000, 0.0000, 1.1000) 72 O 1.954630 1.599219 24.704169 ( 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 04:20:08 -2.97 +inf -516.114734 3 1 -0.0906 iter: 2 04:21:10 -2.98 -2.48 -517.375288 4 1 -0.1172 iter: 3 04:22:12 -3.23 -2.03 -515.900274 3 1 +0.0758 iter: 4 04:23:15 -3.99 -3.05 -515.883900 3 1 +0.1342 iter: 5 04:24:17 -4.11 -3.19 -515.873297 2 1 +0.1890 iter: 6 04:25:19 -4.65 -3.35 -515.875785 3 1 +0.1933 iter: 7 04:26:20 -4.96 -3.27 -515.872435 3 1 +0.1816 iter: 8 04:27:22 -5.24 -3.38 -515.870853 2 1 +0.1650 iter: 9 04:28:25 -5.20 -3.55 -515.870152 2 1 +0.1442 iter: 10 04:29:27 -5.33 -3.65 -515.870138 2 1 +0.1220 iter: 11 04:30:29 -5.79 -3.70 -515.869850 2 1 +0.1146 iter: 12 04:31:31 -5.88 -3.64 -515.869625 2 1 +0.1067 iter: 13 04:32:33 -5.74 -3.81 -515.869584 2 1 +0.0906 iter: 14 04:33:35 -6.24 -3.83 -515.869694 2 1 +0.1086 iter: 15 04:34:38 -5.67 -3.86 -515.870921 2 1 +0.1503 iter: 16 04:35:40 -6.42 -3.76 -515.870433 2 1 +0.1400 iter: 17 04:36:42 -6.60 -3.76 -515.870265 2 1 +0.1367 iter: 18 04:37:44 -6.28 -3.80 -515.869919 2 1 +0.1293 iter: 19 04:38:47 -6.72 -3.80 -515.869890 2 1 +0.1323 iter: 20 04:39:49 -6.06 -3.83 -515.869661 2 1 +0.1216 iter: 21 04:40:51 -6.28 -3.83 -515.869733 2 1 +0.1337 iter: 22 04:41:53 -6.18 -3.93 -515.869494 2 1 +0.1381 iter: 23 04:42:55 -6.54 -3.96 -515.869501 2 1 +0.1315 iter: 24 04:43:57 -6.90 -3.99 -515.869488 2 1 +0.1316 iter: 25 04:45:00 -6.56 -4.05 -515.869481 2 1 +0.1225 Converged after 25 iterations. Dipole moment: (-53.421037, -49.807175, -0.225616) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.135105) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001929) 1 O ( 0.000000, 0.000000, -0.009603) 2 O ( 0.000000, 0.000000, -0.014115) 3 O ( 0.000000, 0.000000, -0.014108) 4 O ( 0.000000, 0.000000, 0.033010) 5 O ( 0.000000, 0.000000, 0.009569) 6 O ( 0.000000, 0.000000, -0.001873) 7 O ( 0.000000, 0.000000, -0.001814) 8 O ( 0.000000, 0.000000, -0.032093) 9 O ( 0.000000, 0.000000, -0.007806) 10 O ( 0.000000, 0.000000, -0.003667) 11 O ( 0.000000, 0.000000, -0.003813) 12 O ( 0.000000, 0.000000, 0.003416) 13 O ( 0.000000, 0.000000, -0.004820) 14 O ( 0.000000, 0.000000, -0.004421) 15 O ( 0.000000, 0.000000, 0.000259) 16 O ( 0.000000, 0.000000, 0.000265) 17 O ( 0.000000, 0.000000, 0.016596) 18 O ( 0.000000, 0.000000, -0.002514) 19 O ( 0.000000, 0.000000, 0.002037) 20 O ( 0.000000, 0.000000, 0.002073) 21 O ( 0.000000, 0.000000, -0.018539) 22 O ( 0.000000, 0.000000, 0.009324) 23 O ( 0.000000, 0.000000, -0.002525) 24 O ( 0.000000, 0.000000, -0.002651) 25 O ( 0.000000, 0.000000, 0.154570) 26 O ( 0.000000, 0.000000, -0.046543) 27 O ( 0.000000, 0.000000, -0.046392) 28 O ( 0.000000, 0.000000, 0.007056) 29 O ( 0.000000, 0.000000, -0.000828) 30 O ( 0.000000, 0.000000, 0.003343) 31 O ( 0.000000, 0.000000, 0.003372) 32 O ( 0.000000, 0.000000, 0.012931) 33 O ( 0.000000, 0.000000, -0.002319) 34 O ( 0.000000, 0.000000, 0.001197) 35 O ( 0.000000, 0.000000, 0.001231) 36 O ( 0.000000, 0.000000, -0.011947) 37 O ( 0.000000, 0.000000, -0.041391) 38 O ( 0.000000, 0.000000, -0.003847) 39 O ( 0.000000, 0.000000, -0.003926) 40 O ( 0.000000, 0.000000, 0.190281) 41 O ( 0.000000, 0.000000, -0.014667) 42 O ( 0.000000, 0.000000, -0.014633) 43 O ( 0.000000, 0.000000, 0.065149) 44 O ( 0.000000, 0.000000, 0.024653) 45 O ( 0.000000, 0.000000, -0.136192) 46 Ru ( 0.000000, 0.000000, -0.204182) 47 Ru ( 0.000000, 0.000000, 0.840675) 48 Ru ( 0.000000, 0.000000, -0.027943) 49 Ru ( 0.000000, 0.000000, 0.042510) 50 Ru ( 0.000000, 0.000000, -0.253252) 51 Ru ( 0.000000, 0.000000, 0.177927) 52 Ru ( 0.000000, 0.000000, 0.168240) 53 Ru ( 0.000000, 0.000000, 0.467682) 54 Ru ( 0.000000, 0.000000, -0.248328) 55 Ru ( 0.000000, 0.000000, -0.646797) 56 Ru ( 0.000000, 0.000000, 0.025179) 57 Ru ( 0.000000, 0.000000, 0.028763) 58 Ru ( 0.000000, 0.000000, 0.006743) 59 Ru ( 0.000000, 0.000000, 0.008987) 60 Ru ( 0.000000, 0.000000, -0.001488) 61 Ru ( 0.000000, 0.000000, 0.324614) 62 Ru ( 0.000000, 0.000000, -0.420806) 63 Ru ( 0.000000, 0.000000, 0.054434) 64 Ru ( 0.000000, 0.000000, 0.066989) 65 Ru ( 0.000000, 0.000000, -0.100715) 66 Ru ( 0.000000, 0.000000, 0.284560) 67 Ru ( 0.000000, 0.000000, 0.666216) 68 O ( 0.000000, 0.000000, 0.030602) 69 O ( 0.000000, 0.000000, 0.147703) 70 Ni ( 0.000000, 0.000000, -1.125952) 71 Ni ( 0.000000, 0.000000, -0.478833) 72 O ( 0.000000, 0.000000, 0.003409) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.811782 Potential: -543.759132 External: +0.000000 XC: -383.086934 Entropy (-ST): -0.360926 Local: +23.345265 -------------------------- Free energy: -516.049944 Extrapolated: -515.869481 Dipole-layer corrected work functions: 5.661687, 6.346185 eV Spin contamination: 4.478706 electrons Fermi level: -6.00394 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10029 0.29097 -6.13521 0.31083 0 338 -6.04985 0.23822 -5.99753 0.15601 0 339 -5.98240 0.13132 -5.93405 0.06606 0 340 -5.92954 0.06141 -5.91807 0.05074 1 337 -6.09022 0.28295 -6.10782 0.29624 1 338 -6.02052 0.19406 -6.01464 0.18444 1 339 -5.99229 0.14734 -5.96205 0.10068 1 340 -5.92060 0.05296 -5.92702 0.05892 No gap Forces in eV/Ang: 0 O -0.00123 -0.01404 -0.36862 1 O 0.00022 -0.02653 0.47271 2 O -0.58597 0.01788 -0.69809 3 O 0.58642 0.01796 -0.69778 4 O 0.00156 -0.04149 0.01366 5 O 0.00047 0.02567 0.38619 6 O 0.01601 -0.00316 -0.07388 7 O -0.01741 -0.00447 -0.07783 8 O 0.00153 -0.00919 -0.01278 9 O -0.00316 0.00316 -0.02849 10 O 0.01018 0.00864 -0.00712 11 O -0.00386 0.01122 -0.00795 12 O 0.01801 -0.03417 -0.00865 13 O 0.00007 -0.03357 -0.35152 14 O 0.00079 0.02479 0.62023 15 O -0.47151 -0.01103 -0.68729 16 O 0.47101 -0.01110 -0.68729 17 O 0.00015 0.03821 -0.03023 18 O -0.00062 0.02634 0.30062 19 O -0.03542 0.00715 -0.00984 20 O 0.03347 0.00668 -0.01402 21 O -0.00105 0.03433 -0.03870 22 O 0.00027 0.03228 -0.04856 23 O 0.02080 -0.00088 0.00127 24 O -0.00561 -0.00084 0.00071 25 O 0.00079 -0.02081 0.02810 26 O 0.01628 -0.02096 -0.00949 27 O 0.00034 -0.01812 -0.00165 28 O 0.00033 0.04582 -0.32219 29 O 0.00126 -0.02012 0.41464 30 O -0.41974 -0.00472 -0.68279 31 O 0.42029 -0.00447 -0.68248 32 O -0.00069 0.00241 -0.01053 33 O -0.00082 -0.03398 0.34082 34 O -0.00044 0.00626 -0.08946 35 O -0.00127 0.00856 -0.09419 36 O -0.00244 0.01395 -0.00248 37 O 0.00032 -0.00009 -0.01701 38 O 0.00312 0.01069 -0.00033 39 O 0.00990 0.00639 -0.00145 40 O -0.00508 0.04865 0.01304 41 O 0.03670 0.00597 0.00772 42 O -0.03867 0.00202 0.00297 43 O 0.00016 0.16075 1.39780 44 O 0.00025 -0.10125 1.32977 45 O 0.00009 -0.05719 1.49453 46 Ru -0.00005 -0.02297 1.71898 47 Ru -0.00069 0.04901 -2.58419 48 Ru -0.00062 0.01434 0.32884 49 Ru 0.00345 -0.09506 -0.33563 50 Ru -0.00132 0.00031 -0.01086 51 Ru -0.00081 0.00506 -0.02209 52 Ru -0.00595 -0.02860 -0.02445 53 Ru -0.00045 -0.02011 -0.01353 54 Ru 0.00000 -0.01308 1.67860 55 Ru -0.00052 -0.08590 -2.34453 56 Ru -0.00266 -0.03793 0.45407 57 Ru 0.00139 0.03778 -0.38550 58 Ru 0.00265 0.00307 0.01200 59 Ru 0.00045 0.00993 0.01798 60 Ru 0.00197 0.01058 0.00670 61 Ru 0.00011 0.03312 1.64154 62 Ru -0.00131 0.03491 -2.23813 63 Ru -0.00405 0.06688 0.40870 64 Ru 0.00278 0.03561 -0.30078 65 Ru 0.00105 -0.00129 0.02332 66 Ru -0.00141 -0.00294 0.00376 67 Ru -0.00281 -0.00545 0.01080 68 O 0.00007 0.01174 -0.02536 69 O -0.00070 -0.00573 0.02791 70 Ni -0.00155 -0.01295 0.00296 71 Ni 0.00026 -0.00290 0.00793 72 O -0.01063 -0.03000 -0.00405 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ni ONi O Ru 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 3.196459 -0.003162 20.156046 ( 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 -0.007238 0.009236 23.473012 ( 0.0000, 0.0000, 0.0000) 9 O 3.195296 0.007966 22.811406 ( 0.0000, 0.0000, 0.0000) 10 O 1.245276 1.533797 21.427300 ( 0.0000, 0.0000, 0.0000) 11 O 5.145734 1.532831 21.424435 ( 0.0000, 0.0000, 0.0000) 12 O 4.433065 1.599064 24.709087 ( 0.0000, 0.0000, 0.0000) 13 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 14 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 15 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 16 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 3.195138 3.101297 20.180514 ( 0.0000, 0.0000, 0.0000) 18 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 19 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 20 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O -0.013332 3.127867 23.308307 ( 0.0000, 0.0000, 0.0000) 22 O 3.195970 3.112158 22.677576 ( 0.0000, 0.0000, 0.0000) 23 O 1.242024 4.663344 21.401089 ( 0.0000, 0.0000, 0.0000) 24 O 5.143382 4.663541 21.392660 ( 0.0000, 0.0000, 0.0000) 25 O -0.001849 3.074847 25.799894 ( 0.0000, 0.0000, 0.0000) 26 O 4.409353 4.643967 24.714905 ( 0.0000, 0.0000, 0.0000) 27 O 1.978824 4.644031 24.708326 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194703 6.234284 20.175952 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.010186 6.168649 23.335721 ( 0.0000, 0.0000, 0.0000) 37 O 3.195869 6.235366 22.576411 ( 0.0000, 0.0000, 0.0000) 38 O 1.231564 7.791887 21.436337 ( 0.0000, 0.0000, 0.0000) 39 O 5.158295 7.793111 21.431942 ( 0.0000, 0.0000, 0.0000) 40 O -0.004454 6.163153 25.831433 ( 0.0000, 0.0000, 0.0000) 41 O 4.442720 7.742038 24.759423 ( 0.0000, 0.0000, 0.0000) 42 O 1.940542 7.744023 24.755745 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002400 0.002773 21.446542 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195480 1.541224 21.482555 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192498 -0.028091 24.871645 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004873 1.681136 24.602452 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003909 3.096178 21.400899 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193485 4.643214 21.442275 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193198 3.182354 25.029521 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004201 6.230463 21.412034 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195092 7.820926 21.458659 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.006240 7.580840 24.671130 ( 0.0000, 0.0000, 0.0000) 68 O 3.185044 3.077155 26.704428 ( 0.0000, 0.0000, 0.0000) 69 O 3.194246 0.093534 26.580558 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.193147 6.202849 24.516570 ( 0.0000, 0.0000, 1.1000) 71 Ni -0.004787 4.611446 24.656519 ( 0.0000, 0.0000, 1.1000) 72 O 1.954009 1.598668 24.703842 ( 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 04:47:15 -4.19 +inf -515.885801 2 1 +0.0801 iter: 2 04:48:17 -4.17 -3.04 -515.954008 3 1 -0.0272 iter: 3 04:49:19 -4.36 -2.64 -515.869154 3 1 +0.0394 iter: 4 04:50:21 -5.09 -3.58 -515.867066 3 1 +0.0293 iter: 5 04:51:24 -5.47 -3.84 -515.867220 2 1 +0.0276 iter: 6 04:52:26 -5.80 -3.85 -515.867134 2 1 +0.0300 iter: 7 04:53:28 -5.96 -3.95 -515.867330 2 1 +0.0348 iter: 8 04:54:30 -6.25 -3.99 -515.867625 2 1 +0.0321 iter: 9 04:55:32 -6.30 -3.87 -515.867202 2 1 +0.0388 iter: 10 04:56:35 -5.85 -4.09 -515.866798 2 1 +0.0528 iter: 11 04:57:37 -5.91 -4.07 -515.867654 2 1 +0.0460 iter: 12 04:58:39 -6.25 -4.12 -515.867098 2 1 +0.0548 Converged after 12 iterations. Dipole moment: (-53.419319, -49.758233, -0.223471) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.052134) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001200) 1 O ( 0.000000, 0.000000, -0.011269) 2 O ( 0.000000, 0.000000, -0.014033) 3 O ( 0.000000, 0.000000, -0.014028) 4 O ( 0.000000, 0.000000, 0.033190) 5 O ( 0.000000, 0.000000, 0.009774) 6 O ( 0.000000, 0.000000, -0.001871) 7 O ( 0.000000, 0.000000, -0.001801) 8 O ( 0.000000, 0.000000, -0.032193) 9 O ( 0.000000, 0.000000, -0.008259) 10 O ( 0.000000, 0.000000, -0.004113) 11 O ( 0.000000, 0.000000, -0.004269) 12 O ( 0.000000, 0.000000, 0.003171) 13 O ( 0.000000, 0.000000, -0.004689) 14 O ( 0.000000, 0.000000, -0.006060) 15 O ( 0.000000, 0.000000, 0.001441) 16 O ( 0.000000, 0.000000, 0.001448) 17 O ( 0.000000, 0.000000, 0.016876) 18 O ( 0.000000, 0.000000, -0.002426) 19 O ( 0.000000, 0.000000, 0.001923) 20 O ( 0.000000, 0.000000, 0.001964) 21 O ( 0.000000, 0.000000, -0.018924) 22 O ( 0.000000, 0.000000, 0.009433) 23 O ( 0.000000, 0.000000, -0.002803) 24 O ( 0.000000, 0.000000, -0.002920) 25 O ( 0.000000, 0.000000, 0.154925) 26 O ( 0.000000, 0.000000, -0.046530) 27 O ( 0.000000, 0.000000, -0.046365) 28 O ( 0.000000, 0.000000, 0.007965) 29 O ( 0.000000, 0.000000, -0.002109) 30 O ( 0.000000, 0.000000, 0.003802) 31 O ( 0.000000, 0.000000, 0.003827) 32 O ( 0.000000, 0.000000, 0.013308) 33 O ( 0.000000, 0.000000, -0.002024) 34 O ( 0.000000, 0.000000, 0.001194) 35 O ( 0.000000, 0.000000, 0.001232) 36 O ( 0.000000, 0.000000, -0.012305) 37 O ( 0.000000, 0.000000, -0.041442) 38 O ( 0.000000, 0.000000, -0.004379) 39 O ( 0.000000, 0.000000, -0.004482) 40 O ( 0.000000, 0.000000, 0.191117) 41 O ( 0.000000, 0.000000, -0.014801) 42 O ( 0.000000, 0.000000, -0.014809) 43 O ( 0.000000, 0.000000, 0.053165) 44 O ( 0.000000, 0.000000, 0.020323) 45 O ( 0.000000, 0.000000, -0.135932) 46 Ru ( 0.000000, 0.000000, -0.202088) 47 Ru ( 0.000000, 0.000000, 0.758632) 48 Ru ( 0.000000, 0.000000, -0.028033) 49 Ru ( 0.000000, 0.000000, 0.041752) 50 Ru ( 0.000000, 0.000000, -0.268247) 51 Ru ( 0.000000, 0.000000, 0.181790) 52 Ru ( 0.000000, 0.000000, 0.167692) 53 Ru ( 0.000000, 0.000000, 0.470193) 54 Ru ( 0.000000, 0.000000, -0.241278) 55 Ru ( 0.000000, 0.000000, -0.616251) 56 Ru ( 0.000000, 0.000000, 0.025246) 57 Ru ( 0.000000, 0.000000, 0.029982) 58 Ru ( 0.000000, 0.000000, 0.004071) 59 Ru ( 0.000000, 0.000000, 0.009188) 60 Ru ( 0.000000, 0.000000, -0.000293) 61 Ru ( 0.000000, 0.000000, 0.337376) 62 Ru ( 0.000000, 0.000000, -0.441527) 63 Ru ( 0.000000, 0.000000, 0.060006) 64 Ru ( 0.000000, 0.000000, 0.066812) 65 Ru ( 0.000000, 0.000000, -0.104380) 66 Ru ( 0.000000, 0.000000, 0.287356) 67 Ru ( 0.000000, 0.000000, 0.672244) 68 O ( 0.000000, 0.000000, 0.030804) 69 O ( 0.000000, 0.000000, 0.150449) 70 Ni ( 0.000000, 0.000000, -1.128597) 71 Ni ( 0.000000, 0.000000, -0.486778) 72 O ( 0.000000, 0.000000, 0.003160) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.792564 Potential: -543.794995 External: +0.000000 XC: -383.037067 Entropy (-ST): -0.365551 Local: +23.355174 -------------------------- Free energy: -516.049874 Extrapolated: -515.867098 Dipole-layer corrected work functions: 5.666556, 6.344547 eV Spin contamination: 4.494672 electrons Fermi level: -6.00555 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.10104 0.29033 -6.13601 0.31048 0 338 -6.04614 0.23083 -6.00016 0.15769 0 339 -5.98349 0.13049 -5.93875 0.06939 0 340 -5.93240 0.06266 -5.91937 0.05047 1 337 -6.08644 0.27817 -6.11009 0.29667 1 338 -6.02066 0.19167 -6.01393 0.18059 1 339 -5.99327 0.14630 -5.96331 0.10017 1 340 -5.92035 0.05131 -5.93369 0.06399 No gap Forces in eV/Ang: 0 O -0.00118 -0.01449 -0.36962 1 O 0.00022 -0.00925 0.47799 2 O -0.57475 0.01698 -0.69663 3 O 0.57520 0.01708 -0.69631 4 O -0.00023 -0.01066 0.02787 5 O 0.00030 0.02559 0.40168 6 O 0.01530 -0.00351 -0.07841 7 O -0.01662 -0.00487 -0.08260 8 O -0.00123 -0.01645 -0.02307 9 O -0.00360 0.01137 -0.01044 10 O -0.00110 0.01092 -0.00836 11 O 0.00275 0.01312 -0.00812 12 O 0.00053 -0.02122 -0.00282 13 O 0.00008 -0.03539 -0.35186 14 O 0.00072 0.02332 0.60500 15 O -0.47497 -0.00837 -0.68845 16 O 0.47450 -0.00844 -0.68841 17 O -0.00533 0.01035 -0.00812 18 O -0.00084 0.02819 0.29100 19 O -0.03399 0.00893 -0.01129 20 O 0.03216 0.00846 -0.01562 21 O 0.00183 -0.01215 0.01754 22 O -0.00322 0.00037 -0.00256 23 O 0.01226 0.00404 -0.00176 24 O -0.00502 0.00420 -0.00352 25 O -0.00221 -0.01729 -0.00129 26 O -0.01568 -0.01347 -0.00785 27 O 0.02177 -0.01157 0.01079 28 O 0.00033 0.04785 -0.32391 29 O 0.00127 -0.03702 0.44026 30 O -0.42925 -0.00635 -0.68771 31 O 0.42979 -0.00613 -0.68739 32 O -0.00139 -0.00629 0.01842 33 O -0.00093 -0.03496 0.30383 34 O 0.00301 0.00484 -0.08706 35 O -0.00469 0.00712 -0.09186 36 O -0.00257 0.02227 0.01879 37 O -0.00184 -0.00647 -0.00073 38 O -0.00277 -0.00177 -0.00253 39 O 0.00580 -0.00378 -0.00379 40 O -0.00799 0.02848 0.01881 41 O 0.00356 -0.00197 -0.00345 42 O -0.00705 0.00145 -0.00262 43 O 0.00014 0.14563 1.42397 44 O 0.00023 -0.08444 1.34314 45 O 0.00010 -0.05772 1.48600 46 Ru -0.00004 -0.01702 1.71498 47 Ru -0.00071 0.03289 -2.54950 48 Ru -0.00045 0.01058 0.31128 49 Ru 0.00329 -0.09285 -0.34363 50 Ru 0.00159 0.00416 -0.01174 51 Ru 0.00037 0.00841 -0.01272 52 Ru -0.00352 -0.01470 0.00870 53 Ru 0.00140 0.00459 -0.01347 54 Ru 0.00002 -0.01768 1.67639 55 Ru -0.00057 -0.05818 -2.35058 56 Ru -0.00271 -0.03286 0.43139 57 Ru 0.00122 0.03572 -0.39274 58 Ru 0.00263 0.01295 0.00657 59 Ru 0.00243 0.01178 -0.00934 60 Ru 0.00339 0.00458 -0.04638 61 Ru 0.00010 0.03088 1.64430 62 Ru -0.00130 0.01689 -2.26776 63 Ru -0.00410 0.06455 0.40119 64 Ru 0.00268 0.03605 -0.30453 65 Ru 0.00283 -0.00666 0.02406 66 Ru 0.00086 -0.00765 -0.01507 67 Ru -0.00079 0.00206 -0.00906 68 O -0.00166 0.00252 0.02773 69 O 0.00356 -0.00963 -0.01128 70 Ni -0.00050 -0.00302 0.00066 71 Ni 0.00184 0.00084 0.00555 72 O 0.00316 -0.02308 0.00350 Writing to Ni-BC25-re-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 9.777 9.776 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 405.363 405.363 0.6% | Hamiltonian: 18.122 0.010 0.0% | Atomic: 0.014 0.014 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.016 0.016 0.0% | Communicate: 8.306 8.306 0.0% | Hartree integrate/restrict: 0.196 0.196 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.690 1.660 0.0% | Communicate bwd 0: 0.566 0.566 0.0% | Communicate bwd 1: 0.654 0.654 0.0% | Communicate fwd 0: 0.526 0.526 0.0% | Communicate fwd 1: 0.635 0.635 0.0% | fft: 0.306 0.306 0.0% | fft2: 0.344 0.344 0.0% | XC 3D grid: 4.874 4.874 0.0% | vbar: 0.015 0.015 0.0% | LCAO initialization: 12.500 1.046 0.0% | LCAO eigensolver: 2.668 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.642 1.642 0.0% | Orbital Layouts: 1.011 1.011 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.011 0.011 0.0% | LCAO to grid: 7.445 7.445 0.0% | Set positions (LCAO WFS): 1.340 0.973 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.130 0.130 0.0% | mktci: 0.231 0.231 0.0% | Redistribute: 0.038 0.038 0.0% | SCF-cycle: 67434.066 15.357 0.0% | Davidson: 66395.450 11302.789 16.3% |------| Apply hamiltonian: 1657.429 1657.429 2.4% || Subspace diag: 9703.102 0.678 0.0% | calc_h_matrix: 3874.756 2648.455 3.8% |-| Apply hamiltonian: 1226.301 1226.301 1.8% || diagonalize: 658.862 658.862 1.0% | rotate_psi: 5168.807 5168.807 7.5% |--| calc. matrices: 27712.319 20091.124 29.0% |-----------| Apply hamiltonian: 7621.195 7621.195 11.0% |---| diagonalize: 5728.586 5728.586 8.3% |--| rotate_psi: 10291.225 10291.225 14.9% |-----| Density: 147.315 0.035 0.0% | Atomic density matrices: 22.609 22.609 0.0% | Mix: 9.266 9.266 0.0% | Multipole moments: 1.915 1.915 0.0% | Pseudo density: 113.489 113.455 0.2% | Symmetrize density: 0.035 0.035 0.0% | Hamiltonian: 716.006 0.422 0.0% | Atomic: 0.579 0.570 0.0% | XC Correction: 0.010 0.010 0.0% | Calculate atomic Hamiltonians: 0.650 0.650 0.0% | Communicate: 333.120 333.120 0.5% | Hartree integrate/restrict: 7.677 7.677 0.0% | Poisson: 181.972 65.265 0.1% | Communicate bwd 0: 21.776 21.776 0.0% | Communicate bwd 1: 24.706 24.706 0.0% | Communicate fwd 0: 19.656 19.656 0.0% | Communicate fwd 1: 24.439 24.439 0.0% | fft: 12.275 12.275 0.0% | fft2: 13.856 13.856 0.0% | XC 3D grid: 190.946 190.946 0.3% | vbar: 0.640 0.640 0.0% | Orthonormalize: 159.938 0.036 0.0% | calc_s_matrix: 28.531 28.531 0.0% | inverse-cholesky: 70.101 70.101 0.1% | projections: 0.005 0.005 0.0% | rotate_psi_s: 61.265 61.265 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1289.740 1289.740 1.9% || ------------------------------------------------------------------- Total: 69169.608 100.0% Memory usage: 460.80 MiB Date: Tue Nov 1 04:58:59 2022