___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node252.cluster Date: Mon Jun 13 18:07:55 2022 Arch: x86_64 Pid: 58167 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: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} 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 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization 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 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization 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 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2978342.916744 Spin-polarized calculation. Magnetic moment: 2.800000 Occupation numbers: Fermi-Dirac: width=0.1000 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: 4e-08 eV^2 Maximum number of iterations: 1500 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: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 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: 103.76 MiB Calculator: 232.16 MiB Density: 6.66 MiB Arrays: 2.10 MiB Localized functions: 3.98 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: 223.67 MiB Arrays psit_nG: 146.60 MiB Eigensolver: 76.00 MiB Projections: 0.52 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: 74 Number of atomic orbitals: 1344 Number of bands in calculation: 417 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 417 bands from LCAO basis set ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203323 -0.000957 20.179068 ( 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 -0.005336 -0.020674 23.363526 ( 0.0000, 0.0000, 0.0000) 9 O 3.200195 -0.002489 22.723984 ( 0.0000, 0.0000, 0.0000) 10 O 1.249557 1.549826 21.416577 ( 0.0000, 0.0000, 0.0000) 11 O 5.155851 1.550751 21.413828 ( 0.0000, 0.0000, 0.0000) 12 O -0.010255 0.005366 25.767526 ( 0.0000, 0.0000, 0.0000) 13 O 4.412519 1.556959 24.616333 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.202666 3.107579 20.181016 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004159 3.108946 23.353428 ( 0.0000, 0.0000, 0.0000) 23 O 3.200172 3.107375 22.716737 ( 0.0000, 0.0000, 0.0000) 24 O 1.250069 4.664564 21.414467 ( 0.0000, 0.0000, 0.0000) 25 O 5.156145 4.663402 21.412006 ( 0.0000, 0.0000, 0.0000) 26 O -0.005443 3.106808 25.823279 ( 0.0000, 0.0000, 0.0000) 27 O 4.412425 4.652383 24.627726 ( 0.0000, 0.0000, 0.0000) 28 O 1.961543 4.654338 24.615901 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.205684 6.217067 20.176803 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006951 6.227946 23.364140 ( 0.0000, 0.0000, 0.0000) 38 O 3.201011 6.216581 22.725492 ( 0.0000, 0.0000, 0.0000) 39 O 1.250377 7.768559 21.413413 ( 0.0000, 0.0000, 0.0000) 40 O 5.155995 7.769749 21.410786 ( 0.0000, 0.0000, 0.0000) 41 O -0.005199 6.207325 25.764000 ( 0.0000, 0.0000, 0.0000) 42 O 4.406832 7.771004 24.653772 ( 0.0000, 0.0000, 0.0000) 43 O 1.966327 7.768933 24.639060 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005364 -0.003187 21.416134 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203981 1.551902 21.456466 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.184824 0.000398 24.837936 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012522 1.570441 24.674308 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005439 3.107532 21.409094 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204572 4.664234 21.455939 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185302 3.105439 24.835075 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.011924 4.640119 24.676949 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004984 6.216877 21.416657 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204687 7.769861 21.457313 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.186220 6.213233 24.842379 ( 0.0000, 0.0000, 0.0000) 70 O 3.185107 3.084197 26.532773 ( 0.0000, 0.0000, 0.0000) 71 O 3.186080 0.037111 26.536906 ( 0.0000, 0.0000, 0.0000) 72 O 1.959641 1.555532 24.610564 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.012499 7.770322 24.681742 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:09:53 +0.43 +inf -634.398022 2 1 +0.0668 iter: 2 18:10:54 +0.59 -1.10 -1214.493982 36 1 +0.0160 iter: 3 18:11:54 -0.09 -0.80 -607.827641 36 1 +0.0298 iter: 4 18:12:54 -0.51 -1.12 -557.880667 35 1 +1.4677 iter: 5 18:13:55 -0.63 -1.25 -561.793956 35 1 +2.4723 iter: 6 18:14:55 -0.93 -1.29 -567.585649 3 1 +0.0076 iter: 7 18:15:56 -1.12 -1.26 -558.483319 37 1 +0.5550 iter: 8 18:16:56 -1.24 -1.29 -535.100603 37 1 +0.7250 iter: 9 18:17:56 -1.46 -1.42 -535.430913 4 1 +0.9187 iter: 10 18:18:57 -1.51 -1.43 -529.697213 35 1 +1.0418 iter: 11 18:19:57 -1.66 -1.48 -532.349976 35 1 +0.5595 iter: 12 18:20:58 -2.07 -1.48 -525.271505 4 1 +1.1178 iter: 13 18:21:58 -2.32 -1.58 -525.622458 3 1 +1.2445 iter: 14 18:22:58 -2.57 -1.58 -523.985330 4 1 +1.0394 iter: 15 18:23:59 -2.31 -1.64 -524.582124 4 1 +1.0663 iter: 16 18:25:00 -2.02 -1.70 -529.762003 3 1 +0.7116 iter: 17 18:26:00 -1.98 -1.64 -529.424515 3 1 +1.3057 iter: 18 18:27:00 -2.10 -1.64 -525.618860 4 1 +0.9680 iter: 19 18:28:00 -2.54 -1.84 -524.203814 4 1 +0.9521 iter: 20 18:29:00 -2.67 -2.04 -523.686445 4 1 +0.7141 iter: 21 18:30:01 -2.81 -2.12 -524.121154 3 1 +0.7222 iter: 22 18:31:01 -2.94 -2.07 -523.873031 4 1 +0.6197 iter: 23 18:32:01 -2.91 -2.15 -524.357854 3 1 +0.6189 iter: 24 18:33:02 -3.08 -2.08 -523.405522 3 1 +0.5442 iter: 25 18:34:02 -3.50 -2.47 -523.464920 3 1 +0.5272 iter: 26 18:35:03 -3.63 -2.43 -523.415924 3 1 +0.4694 iter: 27 18:36:04 -3.94 -2.49 -523.363371 3 1 +0.4486 iter: 28 18:37:04 -4.18 -2.61 -523.397261 3 1 +0.4152 iter: 29 18:38:05 -4.37 -2.54 -523.379788 3 1 +0.3732 iter: 30 18:39:05 -3.99 -2.59 -523.373085 3 1 +0.3179 iter: 31 18:40:05 -3.99 -2.60 -523.347477 3 1 +0.2326 iter: 32 18:41:06 -3.94 -2.79 -523.373838 2 1 +0.1203 iter: 33 18:42:06 -4.19 -2.72 -523.342897 3 1 +0.0840 iter: 34 18:43:07 -4.38 -3.00 -523.347473 3 1 +0.0136 iter: 35 18:44:07 -4.22 -3.05 -523.357021 3 1 -0.0960 iter: 36 18:45:07 -4.20 -3.08 -523.364476 3 1 -0.1856 iter: 37 18:46:08 -4.45 -3.17 -523.364943 2 1 -0.2185 iter: 38 18:47:08 -4.78 -3.27 -523.367780 3 1 -0.2983 iter: 39 18:48:09 -5.01 -3.39 -523.377660 3 1 -0.3581 iter: 40 18:49:09 -5.01 -3.15 -523.380092 3 1 -0.4665 iter: 41 18:50:10 -5.06 -3.44 -523.384821 3 1 -0.5624 iter: 42 18:51:10 -5.25 -3.58 -523.386442 3 1 -0.6223 iter: 43 18:52:11 -5.42 -3.95 -523.388767 2 1 -0.6728 iter: 44 18:53:11 -5.49 -3.97 -523.392794 2 1 -0.7424 iter: 45 18:54:12 -5.61 -3.95 -523.393877 2 1 -0.7759 iter: 46 18:55:12 -5.61 -4.00 -523.398286 2 1 -0.8435 iter: 47 18:56:13 -5.48 -4.12 -523.403319 2 1 -0.9238 iter: 48 18:57:13 -5.37 -4.06 -523.408765 2 1 -1.0130 iter: 49 18:58:14 -5.24 -4.21 -523.414827 2 1 -1.1076 iter: 50 18:59:14 -5.28 -4.14 -523.417443 2 1 -1.1662 iter: 51 19:00:15 -5.54 -4.22 -523.417092 2 1 -1.1858 iter: 52 19:01:15 -5.74 -4.10 -523.412233 2 1 -1.1477 iter: 53 19:02:15 -6.43 -3.98 -523.414593 2 1 -1.1620 iter: 54 19:03:15 -6.35 -4.01 -523.417480 2 1 -1.1974 iter: 55 19:04:16 -5.09 -3.77 -523.433277 2 1 -1.3771 iter: 56 19:05:16 -5.18 -4.12 -523.434118 2 1 -1.4278 iter: 57 19:06:16 -5.29 -4.00 -523.437480 2 1 -1.4808 iter: 58 19:07:17 -5.36 -3.96 -523.427083 2 1 -1.3997 iter: 59 19:08:17 -6.02 -3.86 -523.427280 2 1 -1.3822 iter: 60 19:09:18 -5.48 -3.88 -523.439012 2 1 -1.4934 iter: 61 19:10:18 -5.05 -3.85 -523.449617 2 1 -1.6265 iter: 62 19:11:20 -5.00 -3.89 -523.455726 2 1 -1.7217 iter: 63 19:12:21 -5.27 -3.84 -523.448477 2 1 -1.6798 iter: 64 19:13:21 -4.83 -3.80 -523.423391 2 1 -1.4589 iter: 65 19:14:22 -5.06 -3.87 -523.427244 2 1 -1.4148 iter: 66 19:15:22 -5.07 -3.98 -523.422727 2 1 -1.3489 iter: 67 19:16:23 -4.81 -3.37 -523.443893 2 1 -1.5458 iter: 68 19:17:24 -4.87 -3.85 -523.449832 2 1 -1.6414 iter: 69 19:18:24 -5.27 -3.95 -523.449605 2 1 -1.6638 iter: 70 19:19:24 -5.59 -3.91 -523.447427 2 1 -1.6436 iter: 71 19:20:24 -5.63 -3.74 -523.454520 3 1 -1.7178 iter: 72 19:21:25 -5.25 -3.95 -523.463836 2 1 -1.8309 iter: 73 19:22:25 -5.07 -3.74 -523.472405 2 1 -1.9460 iter: 74 19:23:26 -4.33 -3.79 -523.423881 3 1 -1.5749 iter: 75 19:24:26 -4.70 -3.58 -523.434498 2 1 -1.5395 iter: 76 19:25:27 -4.43 -3.62 -523.466844 3 1 -1.8493 iter: 77 19:26:27 -4.23 -3.84 -523.485791 3 1 -2.1307 iter: 78 19:27:27 -4.57 -3.68 -523.487386 2 1 -2.1687 iter: 79 19:28:28 -4.87 -3.68 -523.486445 2 1 -2.1677 iter: 80 19:29:29 -5.20 -3.62 -523.478507 2 1 -2.0884 iter: 81 19:30:29 -5.60 -3.70 -523.484781 2 1 -2.1381 iter: 82 19:31:30 -4.96 -3.70 -523.468198 2 1 -1.9827 iter: 83 19:32:30 -4.47 -3.59 -523.433355 3 1 -1.6731 iter: 84 19:33:30 -4.45 -3.47 -523.466444 3 1 -1.8500 iter: 85 19:34:30 -5.21 -3.77 -523.456086 2 1 -1.7915 iter: 86 19:35:31 -5.82 -3.63 -523.458887 2 1 -1.8042 iter: 87 19:36:31 -5.98 -3.99 -523.462318 2 1 -1.8349 iter: 88 19:37:31 -5.25 -4.02 -523.474699 2 1 -1.9661 iter: 89 19:38:31 -4.44 -4.02 -523.498299 2 1 -2.2814 iter: 90 19:39:32 -4.52 -3.76 -523.502948 2 1 -2.3525 iter: 91 19:40:33 -4.69 -3.70 -523.506093 2 1 -2.4039 iter: 92 19:41:33 -4.91 -3.71 -523.511742 2 1 -2.4929 iter: 93 19:42:34 -5.24 -3.72 -523.506806 2 1 -2.4450 iter: 94 19:43:34 -5.43 -3.68 -523.501989 2 1 -2.3872 iter: 95 19:44:34 -4.39 -3.67 -523.517119 3 1 -2.6278 iter: 96 19:45:35 -4.56 -3.47 -523.525287 3 1 -2.5938 iter: 97 19:46:35 -4.34 -3.07 -523.527186 3 1 -2.8825 iter: 98 19:47:35 -4.66 -3.53 -523.531527 2 1 -2.8990 iter: 99 19:48:36 -4.73 -3.49 -523.530401 2 1 -2.9709 iter: 100 19:49:36 -5.22 -3.71 -523.531555 2 1 -2.9381 iter: 101 19:50:36 -5.07 -3.71 -523.530716 2 1 -2.8170 iter: 102 19:51:36 -5.46 -3.87 -523.532854 3 1 -2.8462 iter: 103 19:52:37 -5.33 -3.84 -523.533515 3 1 -2.9268 iter: 104 19:53:37 -5.37 -3.79 -523.533578 2 1 -2.9365 iter: 105 19:54:38 -5.63 -4.04 -523.535849 2 1 -2.9089 iter: 106 19:55:38 -5.77 -3.79 -523.537050 2 1 -2.9079 iter: 107 19:56:39 -5.76 -3.94 -523.537439 2 1 -2.9316 iter: 108 19:57:40 -5.95 -4.05 -523.537591 2 1 -2.9398 iter: 109 19:58:40 -6.25 -4.06 -523.537655 2 1 -2.9449 iter: 110 19:59:41 -6.37 -4.03 -523.538424 2 1 -2.9298 iter: 111 20:00:41 -6.15 -4.07 -523.538791 2 1 -2.9075 iter: 112 20:01:42 -5.93 -4.04 -523.539419 2 1 -2.8757 iter: 113 20:02:42 -5.83 -4.36 -523.539653 2 1 -2.8468 iter: 114 20:03:43 -5.95 -4.41 -523.539853 2 1 -2.8200 iter: 115 20:04:43 -6.31 -4.36 -523.540327 2 1 -2.8423 iter: 116 20:05:43 -6.95 -4.16 -523.540450 2 1 -2.8407 iter: 117 20:06:44 -6.90 -4.22 -523.540730 2 1 -2.8320 iter: 118 20:07:45 -6.31 -4.24 -523.541317 2 1 -2.8060 iter: 119 20:08:45 -5.61 -4.26 -523.542386 2 1 -2.7594 iter: 120 20:09:45 -5.59 -4.57 -523.543457 2 1 -2.7408 iter: 121 20:10:46 -5.70 -4.32 -523.543699 2 1 -2.7188 iter: 122 20:11:46 -5.81 -4.38 -523.542738 2 1 -2.7445 iter: 123 20:12:48 -6.17 -4.22 -523.542262 2 1 -2.7519 iter: 124 20:13:48 -6.60 -4.26 -523.542332 2 1 -2.7557 iter: 125 20:14:49 -6.29 -4.32 -523.542880 2 1 -2.7249 iter: 126 20:15:49 -6.04 -4.25 -523.543908 2 1 -2.7044 iter: 127 20:16:50 -5.89 -4.41 -523.544677 2 1 -2.6797 iter: 128 20:17:51 -5.51 -4.45 -523.546055 2 1 -2.6305 iter: 129 20:18:51 -5.27 -4.51 -523.547230 2 1 -2.5805 iter: 130 20:19:51 -5.60 -4.31 -523.547236 2 1 -2.5643 iter: 131 20:20:51 -5.76 -4.25 -523.546948 2 1 -2.5286 iter: 132 20:21:51 -5.66 -3.96 -523.546131 2 1 -2.5724 iter: 133 20:22:52 -6.15 -4.18 -523.547213 2 1 -2.5609 iter: 134 20:23:53 -5.57 -4.36 -523.548828 2 1 -2.5114 iter: 135 20:24:53 -5.67 -4.41 -523.549554 2 1 -2.4876 iter: 136 20:25:54 -5.98 -4.40 -523.549076 2 1 -2.4913 iter: 137 20:26:54 -6.52 -4.22 -523.549517 2 1 -2.4817 iter: 138 20:27:54 -6.82 -4.24 -523.549528 2 1 -2.4757 iter: 139 20:28:55 -6.93 -4.24 -523.549906 2 1 -2.4818 iter: 140 20:29:55 -6.37 -4.33 -523.550541 2 1 -2.4590 iter: 141 20:30:56 -5.68 -4.35 -523.552093 2 1 -2.4063 iter: 142 20:31:56 -5.95 -4.46 -523.552315 2 1 -2.3951 iter: 143 20:32:56 -6.14 -4.46 -523.553017 2 1 -2.3749 iter: 144 20:33:57 -6.32 -4.40 -523.553169 2 1 -2.3583 iter: 145 20:34:57 -6.56 -4.41 -523.553101 2 1 -2.3453 iter: 146 20:35:57 -6.62 -4.24 -523.552874 2 1 -2.3539 iter: 147 20:36:58 -6.61 -4.38 -523.553668 2 1 -2.3444 iter: 148 20:37:58 -6.27 -4.42 -523.554325 2 1 -2.3206 iter: 149 20:38:59 -6.40 -4.41 -523.554535 2 1 -2.3113 iter: 150 20:40:00 -5.81 -4.38 -523.553339 2 1 -2.3451 iter: 151 20:41:00 -6.36 -4.24 -523.553916 2 1 -2.3421 iter: 152 20:42:00 -6.04 -4.38 -523.553098 2 1 -2.3636 iter: 153 20:43:00 -6.18 -4.27 -523.553658 2 1 -2.3828 iter: 154 20:44:01 -5.47 -4.19 -523.554754 2 1 -2.3172 iter: 155 20:45:01 -5.56 -4.11 -523.555712 2 1 -2.3304 iter: 156 20:46:02 -5.75 -4.29 -523.558295 2 1 -2.2914 iter: 157 20:47:02 -5.82 -4.61 -523.559459 2 1 -2.2674 iter: 158 20:48:03 -6.07 -4.56 -523.558840 2 1 -2.2599 iter: 159 20:49:03 -6.46 -4.38 -523.558490 2 1 -2.2549 iter: 160 20:50:04 -6.83 -4.34 -523.558682 2 1 -2.2457 iter: 161 20:51:04 -6.76 -4.26 -523.559973 2 1 -2.2387 iter: 162 20:52:04 -6.07 -4.47 -523.562215 2 1 -2.2097 iter: 163 20:53:05 -5.56 -4.62 -523.565666 2 1 -2.1507 iter: 164 20:54:05 -5.55 -4.61 -523.566899 2 1 -2.1147 iter: 165 20:55:05 -5.70 -4.49 -523.568085 2 1 -2.0888 iter: 166 20:56:05 -5.93 -4.42 -523.568980 2 1 -2.0572 iter: 167 20:57:06 -6.09 -4.35 -523.570180 2 1 -2.0348 iter: 168 20:58:06 -6.30 -4.22 -523.569864 2 1 -2.0279 iter: 169 20:59:06 -6.41 -4.22 -523.568576 2 1 -2.0369 iter: 170 21:00:07 -6.79 -4.20 -523.568553 2 1 -2.0093 iter: 171 21:01:07 -5.96 -3.89 -523.571424 2 1 -1.9840 iter: 172 21:02:07 -5.63 -4.29 -523.574538 2 1 -1.8935 iter: 173 21:03:08 -5.27 -4.29 -523.578385 2 1 -1.7905 iter: 174 21:04:08 -5.23 -4.13 -523.580812 2 1 -1.7316 iter: 175 21:05:09 -5.29 -4.11 -523.577426 2 1 -1.8067 iter: 176 21:06:09 -4.86 -4.08 -523.566147 2 1 -2.0062 iter: 177 21:07:10 -4.90 -4.00 -523.565360 2 1 -2.1001 iter: 178 21:08:10 -5.04 -3.99 -523.569379 2 1 -1.9765 iter: 179 21:09:11 -5.75 -3.94 -523.570877 2 1 -1.9608 iter: 180 21:10:11 -5.65 -4.13 -523.566746 2 1 -2.0338 iter: 181 21:11:10 -5.54 -4.15 -523.564522 2 1 -2.0918 iter: 182 21:12:05 -5.42 -4.21 -523.569385 2 1 -1.9889 iter: 183 21:13:05 -5.93 -4.13 -523.568573 2 1 -1.9916 iter: 184 21:14:05 -5.82 -4.21 -523.566200 2 1 -2.0423 iter: 185 21:15:05 -6.15 -4.11 -523.566526 2 1 -2.0571 iter: 186 21:16:06 -5.89 -4.23 -523.569596 2 1 -2.0295 iter: 187 21:17:06 -5.74 -4.32 -523.572125 2 1 -1.9742 iter: 188 21:18:06 -5.53 -4.41 -523.574731 2 1 -1.9045 iter: 189 21:19:07 -5.76 -4.39 -523.574244 2 1 -1.9039 iter: 190 21:20:07 -5.91 -4.27 -523.575451 2 1 -1.8516 iter: 191 21:21:08 -6.08 -3.84 -523.574538 2 1 -1.8616 iter: 192 21:22:08 -6.44 -4.07 -523.575677 2 1 -1.8520 iter: 193 21:23:08 -6.56 -4.11 -523.576307 2 1 -1.8674 iter: 194 21:24:09 -6.47 -4.26 -523.575544 2 1 -1.8946 iter: 195 21:25:09 -5.12 -4.31 -523.583519 2 1 -1.7625 iter: 196 21:26:10 -5.47 -4.32 -523.585422 2 1 -1.7498 iter: 197 21:27:10 -5.29 -4.24 -523.580734 2 1 -1.8410 iter: 198 21:28:11 -5.05 -3.89 -523.571298 2 1 -1.9446 iter: 199 21:29:11 -5.31 -4.04 -523.573109 2 1 -1.9455 iter: 200 21:30:11 -5.61 -4.16 -523.572552 2 1 -1.9225 iter: 201 21:31:11 -5.48 -4.22 -523.576667 2 1 -1.8257 iter: 202 21:32:12 -5.42 -4.12 -523.579491 2 1 -1.7587 iter: 203 21:33:12 -5.09 -4.13 -523.570283 2 1 -1.9002 iter: 204 21:34:13 -5.34 -4.03 -523.577914 3 1 -1.9138 iter: 205 21:35:13 -5.80 -3.51 -523.575309 3 1 -1.8868 iter: 206 21:36:14 -5.64 -4.21 -523.579150 2 1 -1.7963 iter: 207 21:37:14 -5.27 -4.30 -523.584579 2 1 -1.6827 iter: 208 21:38:14 -5.41 -4.18 -523.583662 2 1 -1.6852 iter: 209 21:39:15 -5.51 -3.98 -523.586665 2 1 -1.6205 iter: 210 21:40:15 -5.79 -4.09 -523.587012 2 1 -1.6225 iter: 211 21:41:15 -6.07 -4.08 -523.587506 2 1 -1.6219 iter: 212 21:42:15 -5.75 -4.02 -523.591568 2 1 -1.5679 iter: 213 21:43:16 -5.03 -4.15 -523.597931 2 1 -1.4156 iter: 214 21:44:16 -4.98 -4.10 -523.600532 2 1 -1.3387 iter: 215 21:45:16 -4.63 -3.95 -523.586106 2 1 -1.5314 iter: 216 21:46:17 -5.08 -3.67 -523.589231 2 1 -1.5793 iter: 217 21:47:17 -5.31 -3.94 -523.594423 2 1 -1.5409 iter: 218 21:48:18 -6.19 -4.13 -523.593500 2 1 -1.5534 iter: 219 21:49:18 -4.86 -4.06 -523.603369 2 1 -1.3672 iter: 220 21:50:19 -5.21 -4.16 -523.606498 2 1 -1.3513 iter: 221 21:51:19 -4.59 -4.05 -523.588414 2 1 -1.5439 iter: 222 21:52:20 -4.83 -3.82 -523.597558 2 1 -1.4949 iter: 223 21:53:20 -5.44 -3.54 -523.596634 2 1 -1.4500 iter: 224 21:54:21 -4.85 -3.99 -523.604444 2 1 -1.2580 iter: 225 21:55:21 -4.79 -4.10 -523.610541 2 1 -1.1368 iter: 226 21:56:21 -5.00 -3.99 -523.610340 2 1 -1.0795 iter: 227 21:57:21 -5.06 -3.83 -523.609631 2 1 -1.1743 iter: 228 21:58:22 -5.71 -3.75 -523.610959 2 1 -1.1516 iter: 229 21:59:22 -5.70 -3.67 -523.608845 2 1 -1.2109 iter: 230 22:00:22 -4.87 -3.73 -523.616998 2 1 -1.1052 iter: 231 22:01:23 -4.01 -3.66 -523.603906 3 1 -0.7314 iter: 232 22:02:24 -4.16 -3.55 -523.611368 2 1 -0.6245 iter: 233 22:03:24 -3.81 -3.69 -523.610288 3 1 -1.0265 iter: 234 22:04:24 -4.16 -3.56 -523.608525 2 1 -1.0943 iter: 235 22:05:24 -4.42 -3.64 -523.604171 3 1 -1.1762 iter: 236 22:06:25 -4.82 -3.65 -523.598929 2 1 -1.0996 iter: 237 22:07:25 -4.62 -3.68 -523.609383 3 1 -1.0287 iter: 238 22:08:26 -4.39 -3.42 -523.596983 3 1 -1.1827 iter: 239 22:09:26 -4.64 -3.53 -523.608410 2 1 -0.9625 iter: 240 22:10:27 -4.58 -3.18 -523.616135 2 1 -1.0293 iter: 241 22:11:27 -4.81 -3.91 -523.615032 3 1 -0.9683 iter: 242 22:12:28 -5.17 -4.00 -523.616869 2 1 -0.9455 iter: 243 22:13:28 -4.96 -3.98 -523.619526 2 1 -0.8751 iter: 244 22:14:28 -4.79 -4.09 -523.622453 2 1 -0.8256 iter: 245 22:15:29 -5.15 -4.02 -523.623975 2 1 -0.7959 iter: 246 22:16:29 -5.45 -3.77 -523.624142 2 1 -0.7726 iter: 247 22:17:30 -4.97 -3.71 -523.622689 3 1 -0.8842 iter: 248 22:18:30 -5.34 -3.94 -523.624317 2 1 -0.8975 iter: 249 22:19:30 -5.73 -4.01 -523.623585 2 1 -0.9355 iter: 250 22:20:31 -5.79 -4.41 -523.622768 2 1 -0.9511 iter: 251 22:21:31 -5.92 -4.42 -523.621834 2 1 -0.9693 iter: 252 22:22:31 -6.34 -4.39 -523.622053 2 1 -0.9699 iter: 253 22:23:32 -6.86 -4.42 -523.622153 2 1 -0.9717 iter: 254 22:24:32 -6.79 -4.40 -523.622646 2 1 -0.9700 iter: 255 22:25:32 -7.01 -4.32 -523.622353 2 1 -0.9708 iter: 256 22:26:33 -6.91 -4.43 -523.621967 2 1 -0.9784 iter: 257 22:27:33 -7.02 -4.41 -523.622352 2 1 -0.9817 iter: 258 22:28:34 -7.51 -4.50 -523.622403 2 1 -0.9813 Converged after 258 iterations. Dipole moment: (-56.762506, -50.078423, -0.310199) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.931016) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000772) 1 O ( 0.000000, 0.000000, 0.022980) 2 O ( 0.000000, 0.000000, -0.002302) 3 O ( 0.000000, 0.000000, -0.002335) 4 O ( 0.000000, 0.000000, 0.009719) 5 O ( 0.000000, 0.000000, 0.000411) 6 O ( 0.000000, 0.000000, -0.001103) 7 O ( 0.000000, 0.000000, -0.001091) 8 O ( 0.000000, 0.000000, 0.000993) 9 O ( 0.000000, 0.000000, -0.016023) 10 O ( 0.000000, 0.000000, 0.004072) 11 O ( 0.000000, 0.000000, 0.004505) 12 O ( 0.000000, 0.000000, -0.253635) 13 O ( 0.000000, 0.000000, -0.021597) 14 O ( 0.000000, 0.000000, 0.003370) 15 O ( 0.000000, 0.000000, 0.022559) 16 O ( 0.000000, 0.000000, -0.001481) 17 O ( 0.000000, 0.000000, -0.001510) 18 O ( 0.000000, 0.000000, 0.009737) 19 O ( 0.000000, 0.000000, -0.002185) 20 O ( 0.000000, 0.000000, -0.000943) 21 O ( 0.000000, 0.000000, -0.000887) 22 O ( 0.000000, 0.000000, -0.011951) 23 O ( 0.000000, 0.000000, -0.004163) 24 O ( 0.000000, 0.000000, 0.003531) 25 O ( 0.000000, 0.000000, 0.004112) 26 O ( 0.000000, 0.000000, -0.129540) 27 O ( 0.000000, 0.000000, -0.048168) 28 O ( 0.000000, 0.000000, -0.048417) 29 O ( 0.000000, 0.000000, 0.002255) 30 O ( 0.000000, 0.000000, 0.023489) 31 O ( 0.000000, 0.000000, -0.001379) 32 O ( 0.000000, 0.000000, -0.001395) 33 O ( 0.000000, 0.000000, 0.007353) 34 O ( 0.000000, 0.000000, 0.000829) 35 O ( 0.000000, 0.000000, -0.000689) 36 O ( 0.000000, 0.000000, -0.000620) 37 O ( 0.000000, 0.000000, 0.001910) 38 O ( 0.000000, 0.000000, 0.013049) 39 O ( 0.000000, 0.000000, -0.001241) 40 O ( 0.000000, 0.000000, -0.000815) 41 O ( 0.000000, 0.000000, -0.240263) 42 O ( 0.000000, 0.000000, -0.068155) 43 O ( 0.000000, 0.000000, -0.066772) 44 O ( 0.000000, 0.000000, 0.128836) 45 O ( 0.000000, 0.000000, 0.125323) 46 O ( 0.000000, 0.000000, 0.136483) 47 Ru ( 0.000000, 0.000000, -0.040153) 48 Ru ( 0.000000, 0.000000, 0.460083) 49 Ru ( 0.000000, 0.000000, -0.050602) 50 Ru ( 0.000000, 0.000000, -0.022140) 51 Ru ( 0.000000, 0.000000, -0.025630) 52 Ru ( 0.000000, 0.000000, -0.049894) 53 Ru ( 0.000000, 0.000000, 0.199211) 54 Ru ( 0.000000, 0.000000, -0.937140) 55 Ru ( 0.000000, 0.000000, -0.033212) 56 Ru ( 0.000000, 0.000000, 0.533484) 57 Ru ( 0.000000, 0.000000, -0.054634) 58 Ru ( 0.000000, 0.000000, -0.006005) 59 Ru ( 0.000000, 0.000000, 0.204573) 60 Ru ( 0.000000, 0.000000, 0.170832) 61 Ru ( 0.000000, 0.000000, 0.129687) 62 Ru ( 0.000000, 0.000000, -0.764625) 63 Ru ( 0.000000, 0.000000, -0.023105) 64 Ru ( 0.000000, 0.000000, 0.561488) 65 Ru ( 0.000000, 0.000000, -0.077529) 66 Ru ( 0.000000, 0.000000, 0.029869) 67 Ru ( 0.000000, 0.000000, -0.102665) 68 Ru ( 0.000000, 0.000000, 0.176865) 69 Ru ( 0.000000, 0.000000, -1.216467) 70 O ( 0.000000, 0.000000, 0.060511) 71 O ( 0.000000, 0.000000, 0.112059) 72 O ( 0.000000, 0.000000, -0.021289) 73 Ni ( 0.000000, 0.000000, 0.451726) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +386.947862 Potential: -548.722164 External: +0.000000 XC: -384.545977 Entropy (-ST): -1.702042 Local: +23.548897 -------------------------- Free energy: -524.473424 Extrapolated: -523.622403 Dipole-layer corrected work functions: 5.651827, 6.592944 eV Spin contamination: 4.160265 electrons Fermi level: -6.12239 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.16442 0.20119 -6.22131 0.24298 0 341 -6.11842 0.16336 -6.19777 0.22667 0 342 -6.09420 0.14333 -6.13820 0.17982 0 343 -6.07693 0.12943 -6.05433 0.11204 1 340 -6.16810 0.20411 -6.25870 0.26542 1 341 -6.15649 0.19481 -6.22860 0.24770 1 342 -6.06467 0.11987 -6.11272 0.15862 1 343 -6.05653 0.11369 -6.05191 0.11026 No gap Forces in eV/Ang: 0 O 0.00159 0.00185 -0.34041 1 O -0.00167 0.01912 0.40758 2 O -0.46381 0.00039 -0.66926 3 O 0.46273 0.00047 -0.66965 4 O -0.00273 -0.22162 -0.06543 5 O 0.01870 0.15950 0.33745 6 O -0.03744 0.00279 -0.03280 7 O 0.04061 0.00197 -0.01944 8 O -0.00252 0.54906 -0.29160 9 O -0.00227 0.02446 -0.28548 10 O 0.00862 0.03537 -0.04091 11 O -0.01888 0.03707 -0.04077 12 O 0.00214 1.15891 0.43622 13 O 0.01364 0.08063 0.03993 14 O 0.00156 0.00492 -0.33669 15 O -0.00140 -0.01756 0.39941 16 O -0.47676 -0.00006 -0.66805 17 O 0.47583 -0.00014 -0.66870 18 O -0.00392 0.21009 -0.08677 19 O 0.01781 -0.01693 0.25831 20 O -0.04168 -0.00632 -0.03919 21 O 0.04604 -0.00333 -0.02387 22 O 0.00959 -0.01840 0.05391 23 O -0.00765 0.04445 -0.06309 24 O -0.02353 -0.05691 -0.01805 25 O 0.01398 -0.05727 -0.02281 26 O -0.01709 -0.00067 -0.06415 27 O 0.00676 0.09632 0.71931 28 O 0.00147 0.05461 0.72021 29 O 0.00187 -0.00968 -0.34266 30 O -0.00287 0.00178 0.48089 31 O -0.47921 -0.00034 -0.67157 32 O 0.47846 -0.00034 -0.67233 33 O -0.01673 0.01223 0.00318 34 O 0.01838 -0.15723 0.31535 35 O -0.04108 0.00221 -0.04458 36 O 0.04527 0.00033 -0.02851 37 O -0.00794 -0.53053 -0.30793 38 O 0.00057 -0.01471 -0.05688 39 O 0.06265 0.01054 -0.10180 40 O -0.07195 0.00835 -0.10349 41 O -0.00584 -1.10424 0.59590 42 O -0.27121 -0.13438 0.59592 43 O 0.25776 -0.09437 0.56404 44 O -0.00053 -0.01667 1.49573 45 O -0.00052 0.01179 1.49907 46 O -0.00013 0.00603 1.48833 47 Ru 0.00062 -0.00056 1.65316 48 Ru 0.00264 -0.00086 -2.39516 49 Ru 0.00645 -0.04966 0.43100 50 Ru -0.01115 -0.05053 -0.38195 51 Ru -0.00989 -0.37719 0.73875 52 Ru -0.00795 -0.03149 0.10467 53 Ru 0.01656 -1.01357 0.26410 54 Ru 0.02125 -2.23115 0.21113 55 Ru 0.00076 0.00053 1.64172 56 Ru 0.00261 -0.00118 -2.45340 57 Ru 0.00504 0.03024 0.44472 58 Ru -0.01245 0.05951 -0.38642 59 Ru -0.01109 -0.00838 -0.15425 60 Ru -0.01955 -0.38533 0.50328 61 Ru 0.00719 0.08097 -0.22117 62 Ru 0.01998 1.98931 0.07651 63 Ru 0.00059 0.00025 1.65821 64 Ru 0.00249 0.00044 -2.45909 65 Ru 0.01119 0.00728 0.42658 66 Ru -0.01325 -0.00415 -0.42832 67 Ru -0.00291 0.36377 0.73852 68 Ru -0.01561 0.39807 0.57042 69 Ru 0.02944 0.66662 -3.47716 70 O -0.00127 0.00392 0.18554 71 O 0.00096 0.12414 0.03828 72 O -0.02479 0.09354 0.03060 73 Ni 0.03072 0.15984 -1.62843 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203292 -0.003461 20.178329 ( 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 -0.005365 -0.014471 23.360231 ( 0.0000, 0.0000, 0.0000) 9 O 3.200169 -0.002213 22.720759 ( 0.0000, 0.0000, 0.0000) 10 O 1.249654 1.550225 21.416115 ( 0.0000, 0.0000, 0.0000) 11 O 5.155638 1.551170 21.413367 ( 0.0000, 0.0000, 0.0000) 12 O -0.010230 0.018458 25.772454 ( 0.0000, 0.0000, 0.0000) 13 O 4.412673 1.557870 24.616784 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.202621 3.109953 20.180035 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004051 3.108738 23.354037 ( 0.0000, 0.0000, 0.0000) 23 O 3.200085 3.107877 22.716024 ( 0.0000, 0.0000, 0.0000) 24 O 1.249804 4.663921 21.414263 ( 0.0000, 0.0000, 0.0000) 25 O 5.156303 4.662755 21.411748 ( 0.0000, 0.0000, 0.0000) 26 O -0.005636 3.106800 25.822554 ( 0.0000, 0.0000, 0.0000) 27 O 4.412501 4.653472 24.635853 ( 0.0000, 0.0000, 0.0000) 28 O 1.961559 4.654955 24.624038 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.205495 6.217205 20.176839 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007041 6.221952 23.360662 ( 0.0000, 0.0000, 0.0000) 38 O 3.201017 6.216415 22.724850 ( 0.0000, 0.0000, 0.0000) 39 O 1.251085 7.768678 21.412263 ( 0.0000, 0.0000, 0.0000) 40 O 5.155182 7.769843 21.409616 ( 0.0000, 0.0000, 0.0000) 41 O -0.005265 6.194850 25.770732 ( 0.0000, 0.0000, 0.0000) 42 O 4.403768 7.769486 24.660505 ( 0.0000, 0.0000, 0.0000) 43 O 1.969239 7.767867 24.645432 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005252 -0.007448 21.424480 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203891 1.551546 21.457648 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185011 -0.011053 24.840920 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012282 1.545235 24.676693 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005314 3.107437 21.407351 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204351 4.659880 21.461625 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185384 3.106353 24.832576 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.011698 4.662593 24.677813 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004951 6.220987 21.425001 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204511 7.774358 21.463757 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.186553 6.220764 24.803096 ( 0.0000, 0.0000, 0.0000) 70 O 3.185092 3.084241 26.534869 ( 0.0000, 0.0000, 0.0000) 71 O 3.186091 0.038513 26.537339 ( 0.0000, 0.0000, 0.0000) 72 O 1.959361 1.556589 24.610910 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.012152 7.772128 24.663345 ( 0.0000, 0.0000, 2.8000) 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 22:31:03 -1.69 +inf -524.359388 3 1 -1.7161 iter: 2 22:32:04 -1.85 -2.35 -557.017553 3 1 +0.2180 iter: 3 22:33:04 -1.99 -1.38 -524.091056 4 1 -1.0589 iter: 4 22:34:05 -2.74 -2.28 -524.010508 3 1 -1.4263 iter: 5 22:35:05 -3.29 -2.60 -523.977321 3 1 -1.3187 iter: 6 22:36:05 -3.56 -2.83 -523.965312 3 1 -1.0256 iter: 7 22:37:05 -3.90 -3.01 -523.964547 3 1 -0.9637 iter: 8 22:38:06 -4.20 -3.15 -523.971012 2 1 -1.0856 iter: 9 22:39:07 -4.52 -3.08 -523.963725 3 1 -0.9182 iter: 10 22:40:07 -4.62 -3.17 -523.966269 3 1 -0.9987 iter: 11 22:41:08 -4.74 -3.39 -523.965840 3 1 -1.0527 iter: 12 22:42:08 -4.89 -3.22 -523.962920 3 1 -0.9906 iter: 13 22:43:09 -4.96 -3.50 -523.962941 3 1 -0.9805 iter: 14 22:44:09 -5.11 -3.70 -523.965721 2 1 -1.0405 iter: 15 22:45:10 -5.56 -3.53 -523.963466 2 1 -1.0125 iter: 16 22:46:11 -5.95 -3.84 -523.964049 2 1 -1.0031 iter: 17 22:47:11 -6.08 -3.93 -523.964628 2 1 -1.0294 iter: 18 22:48:11 -6.11 -3.68 -523.964454 3 1 -1.0151 iter: 19 22:49:12 -6.37 -3.99 -523.963951 2 1 -0.9921 iter: 20 22:50:12 -6.52 -4.00 -523.964580 2 1 -0.9962 iter: 21 22:51:13 -6.15 -4.13 -523.964489 2 1 -0.9926 iter: 22 22:52:13 -6.03 -4.12 -523.964840 2 1 -0.9861 iter: 23 22:53:18 -6.27 -4.02 -523.965365 2 1 -1.0155 iter: 24 22:54:25 -6.42 -4.02 -523.965237 2 1 -1.0022 iter: 25 22:55:26 -6.66 -4.26 -523.965255 2 1 -0.9951 iter: 26 22:56:26 -6.82 -4.24 -523.965632 2 1 -0.9965 iter: 27 22:57:27 -7.14 -4.33 -523.965676 2 1 -1.0004 iter: 28 22:58:27 -7.27 -4.42 -523.965861 2 1 -1.0059 iter: 29 22:59:28 -7.01 -4.57 -523.966172 2 1 -1.0066 iter: 30 23:00:28 -6.69 -4.62 -523.966485 2 1 -1.0087 iter: 31 23:01:29 -6.77 -4.66 -523.966600 2 1 -1.0129 iter: 32 23:02:29 -7.09 -4.77 -523.966664 2 1 -1.0170 iter: 33 23:03:30 -7.30 -4.84 -523.966789 2 1 -1.0193 iter: 34 23:04:30 -7.45 -4.91 -523.966650 2 1 -1.0156 Converged after 34 iterations. Dipole moment: (-56.757520, -50.641652, -0.317328) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.017678) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000308) 1 O ( 0.000000, 0.000000, 0.022134) 2 O ( 0.000000, 0.000000, -0.006512) 3 O ( 0.000000, 0.000000, -0.006554) 4 O ( 0.000000, 0.000000, 0.007218) 5 O ( 0.000000, 0.000000, 0.001703) 6 O ( 0.000000, 0.000000, -0.001611) 7 O ( 0.000000, 0.000000, -0.001579) 8 O ( 0.000000, 0.000000, -0.000677) 9 O ( 0.000000, 0.000000, -0.012464) 10 O ( 0.000000, 0.000000, 0.003302) 11 O ( 0.000000, 0.000000, 0.003722) 12 O ( 0.000000, 0.000000, -0.254929) 13 O ( 0.000000, 0.000000, -0.019709) 14 O ( 0.000000, 0.000000, 0.002729) 15 O ( 0.000000, 0.000000, 0.021861) 16 O ( 0.000000, 0.000000, -0.005827) 17 O ( 0.000000, 0.000000, -0.005862) 18 O ( 0.000000, 0.000000, 0.007394) 19 O ( 0.000000, 0.000000, -0.002568) 20 O ( 0.000000, 0.000000, -0.001420) 21 O ( 0.000000, 0.000000, -0.001351) 22 O ( 0.000000, 0.000000, -0.001086) 23 O ( 0.000000, 0.000000, -0.001516) 24 O ( 0.000000, 0.000000, 0.002740) 25 O ( 0.000000, 0.000000, 0.003289) 26 O ( 0.000000, 0.000000, -0.134322) 27 O ( 0.000000, 0.000000, -0.039418) 28 O ( 0.000000, 0.000000, -0.039604) 29 O ( 0.000000, 0.000000, 0.000725) 30 O ( 0.000000, 0.000000, 0.022592) 31 O ( 0.000000, 0.000000, -0.005945) 32 O ( 0.000000, 0.000000, -0.005964) 33 O ( 0.000000, 0.000000, 0.004512) 34 O ( 0.000000, 0.000000, 0.001746) 35 O ( 0.000000, 0.000000, -0.001104) 36 O ( 0.000000, 0.000000, -0.001029) 37 O ( 0.000000, 0.000000, 0.001363) 38 O ( 0.000000, 0.000000, 0.007250) 39 O ( 0.000000, 0.000000, -0.002706) 40 O ( 0.000000, 0.000000, -0.002268) 41 O ( 0.000000, 0.000000, -0.241209) 42 O ( 0.000000, 0.000000, -0.054868) 43 O ( 0.000000, 0.000000, -0.053627) 44 O ( 0.000000, 0.000000, 0.133714) 45 O ( 0.000000, 0.000000, 0.132468) 46 O ( 0.000000, 0.000000, 0.138092) 47 Ru ( 0.000000, 0.000000, -0.100766) 48 Ru ( 0.000000, 0.000000, 0.508884) 49 Ru ( 0.000000, 0.000000, -0.066577) 50 Ru ( 0.000000, 0.000000, -0.004835) 51 Ru ( 0.000000, 0.000000, -0.043325) 52 Ru ( 0.000000, 0.000000, -0.038209) 53 Ru ( 0.000000, 0.000000, 0.165229) 54 Ru ( 0.000000, 0.000000, -0.947779) 55 Ru ( 0.000000, 0.000000, -0.091549) 56 Ru ( 0.000000, 0.000000, 0.552291) 57 Ru ( 0.000000, 0.000000, -0.075177) 58 Ru ( 0.000000, 0.000000, 0.009195) 59 Ru ( 0.000000, 0.000000, 0.179950) 60 Ru ( 0.000000, 0.000000, 0.152120) 61 Ru ( 0.000000, 0.000000, 0.097182) 62 Ru ( 0.000000, 0.000000, -0.785381) 63 Ru ( 0.000000, 0.000000, -0.086952) 64 Ru ( 0.000000, 0.000000, 0.556547) 65 Ru ( 0.000000, 0.000000, -0.094136) 66 Ru ( 0.000000, 0.000000, 0.038193) 67 Ru ( 0.000000, 0.000000, -0.113019) 68 Ru ( 0.000000, 0.000000, 0.157766) 69 Ru ( 0.000000, 0.000000, -1.004337) 70 O ( 0.000000, 0.000000, 0.036017) 71 O ( 0.000000, 0.000000, 0.090373) 72 O ( 0.000000, 0.000000, -0.019470) 73 Ni ( 0.000000, 0.000000, 0.467809) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +387.874880 Potential: -549.667965 External: +0.000000 XC: -384.889023 Entropy (-ST): -1.691233 Local: +23.561075 -------------------------- Free energy: -524.812266 Extrapolated: -523.966650 Dipole-layer corrected work functions: 5.652616, 6.615361 eV Spin contamination: 4.050792 electrons Fermi level: -6.13399 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.17373 0.19936 -6.22865 0.24015 0 341 -6.12798 0.16166 -6.21578 0.23127 0 342 -6.09808 0.13706 -6.14614 0.17678 0 343 -6.08671 0.12799 -6.07563 0.11937 1 340 -6.18631 0.20930 -6.27473 0.26779 1 341 -6.16396 0.19146 -6.24188 0.24876 1 342 -6.07421 0.11828 -6.13150 0.16460 1 343 -6.06488 0.11127 -6.06493 0.11130 No gap Forces in eV/Ang: 0 O 0.00157 0.00021 -0.34293 1 O -0.00169 0.01674 0.41394 2 O -0.46856 0.00104 -0.66884 3 O 0.46756 0.00111 -0.66923 4 O -0.00290 -0.16240 -0.00421 5 O 0.01875 0.13938 0.38373 6 O -0.03780 0.00313 -0.03154 7 O 0.04091 0.00230 -0.01841 8 O -0.00183 0.43396 -0.26825 9 O -0.00184 0.04533 -0.18942 10 O -0.00742 0.03162 -0.02575 11 O -0.00081 0.03231 -0.02515 12 O 0.02572 0.89385 0.40716 13 O -0.01167 -0.03290 0.03742 14 O 0.00158 0.00376 -0.33362 15 O -0.00143 -0.01664 0.41339 16 O -0.47698 -0.00133 -0.66795 17 O 0.47610 -0.00139 -0.66860 18 O -0.00146 0.15150 -0.02029 19 O 0.01749 -0.01736 0.22943 20 O -0.04083 -0.00460 -0.04761 21 O 0.04508 -0.00172 -0.03247 22 O 0.00544 -0.01117 0.07758 23 O -0.00742 0.03095 0.00379 24 O -0.03797 -0.05174 0.01260 25 O 0.02688 -0.05030 0.00624 26 O -0.01774 -0.00742 -0.29123 27 O 0.00751 0.16055 0.62280 28 O 0.01621 0.11571 0.66693 29 O 0.00180 -0.00668 -0.34522 30 O -0.00277 0.00277 0.46901 31 O -0.47449 0.00029 -0.67109 32 O 0.47373 0.00028 -0.67181 33 O -0.01542 0.00695 0.04228 34 O 0.01887 -0.13549 0.36308 35 O -0.03990 -0.00070 -0.05273 36 O 0.04397 -0.00251 -0.03688 37 O -0.00002 -0.40693 -0.27045 38 O -0.00075 0.00562 0.16154 39 O 0.09629 0.01168 -0.02127 40 O -0.09640 0.00857 -0.01942 41 O 0.00889 -0.82761 0.50594 42 O -0.11741 -0.04284 0.46798 43 O 0.12388 -0.01786 0.46945 44 O -0.00051 -0.00553 1.49659 45 O -0.00049 0.00505 1.49632 46 O -0.00015 0.00181 1.49318 47 Ru 0.00062 -0.00082 1.65468 48 Ru 0.00252 -0.00268 -2.41156 49 Ru 0.00658 -0.05844 0.43538 50 Ru -0.01096 -0.06065 -0.37241 51 Ru -0.00822 -0.16925 0.46683 52 Ru -0.00772 -0.02925 -0.00022 53 Ru 0.01049 -0.62540 0.23849 54 Ru 0.01971 -1.23777 0.18697 55 Ru 0.00072 0.00041 1.64418 56 Ru 0.00255 0.00344 -2.45252 57 Ru 0.00520 0.04375 0.44665 58 Ru -0.01232 0.07237 -0.37180 59 Ru -0.01021 -0.01300 -0.05103 60 Ru -0.01538 -0.25779 0.23336 61 Ru 0.00540 -0.00173 0.00859 62 Ru 0.02026 1.04949 0.13260 63 Ru 0.00061 0.00047 1.66015 64 Ru 0.00247 -0.00272 -2.45030 65 Ru 0.01099 0.00492 0.47720 66 Ru -0.01313 -0.00750 -0.40635 67 Ru -0.00391 0.15757 0.45141 68 Ru -0.01284 0.25707 0.24628 69 Ru 0.03586 0.27898 -3.38099 70 O 0.00494 -0.00548 -0.01253 71 O -0.00292 0.13500 0.11663 72 O 0.00961 -0.02013 0.03080 73 Ni 0.02417 0.09067 -1.16872 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203258 -0.005388 20.178266 ( 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 -0.005387 -0.009333 23.357066 ( 0.0000, 0.0000, 0.0000) 9 O 3.200147 -0.001683 22.718506 ( 0.0000, 0.0000, 0.0000) 10 O 1.249570 1.550599 21.415808 ( 0.0000, 0.0000, 0.0000) 11 O 5.155625 1.551552 21.413067 ( 0.0000, 0.0000, 0.0000) 12 O -0.009933 0.029049 25.777257 ( 0.0000, 0.0000, 0.0000) 13 O 4.412541 1.557508 24.617226 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.202604 3.111751 20.179781 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003986 3.108604 23.354945 ( 0.0000, 0.0000, 0.0000) 23 O 3.199998 3.108245 22.716054 ( 0.0000, 0.0000, 0.0000) 24 O 1.249359 4.663310 21.414405 ( 0.0000, 0.0000, 0.0000) 25 O 5.156617 4.662161 21.411815 ( 0.0000, 0.0000, 0.0000) 26 O -0.005845 3.106714 25.819173 ( 0.0000, 0.0000, 0.0000) 27 O 4.412590 4.655349 24.643212 ( 0.0000, 0.0000, 0.0000) 28 O 1.961747 4.656305 24.631907 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.205313 6.217288 20.177328 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007043 6.217130 23.357467 ( 0.0000, 0.0000, 0.0000) 38 O 3.201009 6.216476 22.726704 ( 0.0000, 0.0000, 0.0000) 39 O 1.252212 7.768816 21.411994 ( 0.0000, 0.0000, 0.0000) 40 O 5.154052 7.769944 21.409369 ( 0.0000, 0.0000, 0.0000) 41 O -0.005163 6.185038 25.776713 ( 0.0000, 0.0000, 0.0000) 42 O 4.402350 7.768961 24.666047 ( 0.0000, 0.0000, 0.0000) 43 O 1.970729 7.767639 24.650984 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005155 -0.009488 21.430040 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203800 1.551201 21.457669 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185136 -0.018508 24.843735 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012049 1.530431 24.678902 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005194 3.107285 21.406727 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204169 4.656815 21.464435 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185448 3.106351 24.832626 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.011459 4.675167 24.679363 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004905 6.222889 21.430383 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204359 7.777418 21.466731 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.186974 6.224137 24.763241 ( 0.0000, 0.0000, 0.0000) 70 O 3.185149 3.084178 26.534765 ( 0.0000, 0.0000, 0.0000) 71 O 3.186057 0.040101 26.538696 ( 0.0000, 0.0000, 0.0000) 72 O 1.959466 1.556377 24.611273 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.011866 7.773212 24.649473 ( 0.0000, 0.0000, 2.8000) 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 23:06:58 -1.92 +inf -525.721603 3 1 -1.7967 iter: 2 23:07:59 -1.32 -2.04 -645.581151 37 1 +0.2654 iter: 3 23:09:00 -1.57 -1.17 -524.264973 36 1 +0.1742 iter: 4 23:10:00 -2.23 -2.36 -524.225112 4 1 -0.4229 iter: 5 23:11:01 -2.82 -2.58 -524.187386 3 1 -0.7668 iter: 6 23:12:01 -3.31 -3.04 -524.195600 3 1 -0.9051 iter: 7 23:13:01 -3.79 -3.14 -524.192527 3 1 -0.8532 iter: 8 23:14:02 -4.08 -3.21 -524.192921 3 1 -0.9433 iter: 9 23:15:02 -4.56 -3.26 -524.197464 2 1 -0.8061 iter: 10 23:16:03 -4.86 -3.05 -524.190593 3 1 -0.8713 iter: 11 23:17:03 -4.80 -3.45 -524.191334 3 1 -0.9076 iter: 12 23:18:04 -4.79 -3.62 -524.191054 3 1 -0.9375 iter: 13 23:19:05 -5.17 -3.67 -524.190941 2 1 -0.9157 iter: 14 23:20:05 -5.65 -3.86 -524.191834 2 1 -0.9425 iter: 15 23:21:06 -6.03 -3.80 -524.190578 2 1 -0.9203 iter: 16 23:22:07 -6.41 -4.05 -524.191305 2 1 -0.9212 iter: 17 23:23:08 -6.61 -4.12 -524.191236 2 1 -0.9167 iter: 18 23:24:08 -6.51 -4.14 -524.191166 2 1 -0.9194 iter: 19 23:25:09 -6.25 -4.16 -524.191352 2 1 -0.8992 iter: 20 23:26:10 -6.43 -3.93 -524.191775 2 1 -0.9115 iter: 21 23:27:10 -6.68 -4.41 -524.191615 2 1 -0.9060 iter: 22 23:28:06 -6.71 -4.26 -524.192068 2 1 -0.9156 iter: 23 23:29:05 -6.95 -4.51 -524.191880 2 1 -0.9119 iter: 24 23:30:06 -7.05 -4.52 -524.191971 2 1 -0.9153 iter: 25 23:31:06 -7.35 -4.68 -524.191998 2 1 -0.9133 iter: 26 23:32:07 -7.33 -4.60 -524.192184 2 1 -0.9171 iter: 27 23:33:08 -7.35 -4.76 -524.192140 2 1 -0.9165 iter: 28 23:34:08 -6.85 -4.80 -524.192400 2 1 -0.9170 iter: 29 23:35:09 -6.81 -4.83 -524.192402 2 1 -0.9157 iter: 30 23:36:10 -6.95 -4.82 -524.192545 2 1 -0.9181 iter: 31 23:37:11 -7.24 -4.90 -524.192566 2 1 -0.9193 iter: 32 23:38:11 -7.59 -4.91 -524.192588 2 1 -0.9200 Converged after 32 iterations. Dipole moment: (-56.780706, -51.306420, -0.322464) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.920480) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000947) 1 O ( 0.000000, 0.000000, 0.022365) 2 O ( 0.000000, 0.000000, -0.008509) 3 O ( 0.000000, 0.000000, -0.008554) 4 O ( 0.000000, 0.000000, 0.005386) 5 O ( 0.000000, 0.000000, 0.002267) 6 O ( 0.000000, 0.000000, -0.001842) 7 O ( 0.000000, 0.000000, -0.001799) 8 O ( 0.000000, 0.000000, 0.001144) 9 O ( 0.000000, 0.000000, -0.010384) 10 O ( 0.000000, 0.000000, 0.002940) 11 O ( 0.000000, 0.000000, 0.003343) 12 O ( 0.000000, 0.000000, -0.251287) 13 O ( 0.000000, 0.000000, -0.018316) 14 O ( 0.000000, 0.000000, 0.002452) 15 O ( 0.000000, 0.000000, 0.022074) 16 O ( 0.000000, 0.000000, -0.007820) 17 O ( 0.000000, 0.000000, -0.007856) 18 O ( 0.000000, 0.000000, 0.005826) 19 O ( 0.000000, 0.000000, -0.002610) 20 O ( 0.000000, 0.000000, -0.001569) 21 O ( 0.000000, 0.000000, -0.001493) 22 O ( 0.000000, 0.000000, 0.005437) 23 O ( 0.000000, 0.000000, 0.000313) 24 O ( 0.000000, 0.000000, 0.002348) 25 O ( 0.000000, 0.000000, 0.002859) 26 O ( 0.000000, 0.000000, -0.133317) 27 O ( 0.000000, 0.000000, -0.033149) 28 O ( 0.000000, 0.000000, -0.033259) 29 O ( 0.000000, 0.000000, -0.000133) 30 O ( 0.000000, 0.000000, 0.022789) 31 O ( 0.000000, 0.000000, -0.008025) 32 O ( 0.000000, 0.000000, -0.008046) 33 O ( 0.000000, 0.000000, 0.002547) 34 O ( 0.000000, 0.000000, 0.002023) 35 O ( 0.000000, 0.000000, -0.001215) 36 O ( 0.000000, 0.000000, -0.001138) 37 O ( 0.000000, 0.000000, 0.003680) 38 O ( 0.000000, 0.000000, 0.001511) 39 O ( 0.000000, 0.000000, -0.003519) 40 O ( 0.000000, 0.000000, -0.003095) 41 O ( 0.000000, 0.000000, -0.237963) 42 O ( 0.000000, 0.000000, -0.044723) 43 O ( 0.000000, 0.000000, -0.043617) 44 O ( 0.000000, 0.000000, 0.136465) 45 O ( 0.000000, 0.000000, 0.135729) 46 O ( 0.000000, 0.000000, 0.139547) 47 Ru ( 0.000000, 0.000000, -0.131217) 48 Ru ( 0.000000, 0.000000, 0.533633) 49 Ru ( 0.000000, 0.000000, -0.072772) 50 Ru ( 0.000000, 0.000000, 0.003980) 51 Ru ( 0.000000, 0.000000, -0.054207) 52 Ru ( 0.000000, 0.000000, -0.029930) 53 Ru ( 0.000000, 0.000000, 0.144072) 54 Ru ( 0.000000, 0.000000, -0.930282) 55 Ru ( 0.000000, 0.000000, -0.120426) 56 Ru ( 0.000000, 0.000000, 0.565098) 57 Ru ( 0.000000, 0.000000, -0.085128) 58 Ru ( 0.000000, 0.000000, 0.015010) 59 Ru ( 0.000000, 0.000000, 0.170800) 60 Ru ( 0.000000, 0.000000, 0.134243) 61 Ru ( 0.000000, 0.000000, 0.073221) 62 Ru ( 0.000000, 0.000000, -0.781774) 63 Ru ( 0.000000, 0.000000, -0.115742) 64 Ru ( 0.000000, 0.000000, 0.563623) 65 Ru ( 0.000000, 0.000000, -0.098725) 66 Ru ( 0.000000, 0.000000, 0.040836) 67 Ru ( 0.000000, 0.000000, -0.115869) 68 Ru ( 0.000000, 0.000000, 0.137784) 69 Ru ( 0.000000, 0.000000, -0.854238) 70 O ( 0.000000, 0.000000, 0.017512) 71 O ( 0.000000, 0.000000, 0.077004) 72 O ( 0.000000, 0.000000, -0.018120) 73 Ni ( 0.000000, 0.000000, 0.527966) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.943171 Potential: -551.512439 External: +0.000000 XC: -385.337204 Entropy (-ST): -1.686898 Local: +23.557334 -------------------------- Free energy: -525.036036 Extrapolated: -524.192588 Dipole-layer corrected work functions: 5.651997, 6.630326 eV Spin contamination: 4.017380 electrons Fermi level: -6.14116 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.18150 0.19984 -6.23130 0.23708 0 341 -6.13436 0.16100 -6.22113 0.22997 0 342 -6.10122 0.13381 -6.15078 0.17468 0 343 -6.09442 0.12841 -6.08782 0.12324 1 340 -6.20743 0.21996 -6.28221 0.26795 1 341 -6.16393 0.18555 -6.24341 0.24515 1 342 -6.08856 0.12382 -6.14186 0.16724 1 343 -6.07540 0.11376 -6.07225 0.11141 No gap Forces in eV/Ang: 0 O 0.00156 0.00028 -0.34341 1 O -0.00169 0.01583 0.41715 2 O -0.46957 0.00138 -0.66867 3 O 0.46861 0.00145 -0.66906 4 O -0.00534 -0.11584 0.02365 5 O 0.01874 0.12255 0.41528 6 O -0.03785 0.00305 -0.02877 7 O 0.04094 0.00224 -0.01587 8 O 0.00121 0.34099 -0.23705 9 O -0.00258 0.05112 -0.12749 10 O -0.01543 0.03143 -0.01761 11 O 0.00747 0.03102 -0.01756 12 O 0.02601 0.69789 0.39049 13 O -0.01292 -0.08776 0.03456 14 O 0.00158 0.00275 -0.32947 15 O -0.00144 -0.01680 0.41924 16 O -0.47654 -0.00181 -0.66812 17 O 0.47570 -0.00186 -0.66875 18 O -0.00240 0.10416 0.01158 19 O 0.01721 -0.01736 0.21229 20 O -0.03970 -0.00267 -0.05192 21 O 0.04384 0.00009 -0.03697 22 O 0.00238 -0.01082 0.05919 23 O -0.00711 0.02371 0.04232 24 O -0.04356 -0.04857 0.03011 25 O 0.02865 -0.04535 0.02196 26 O -0.01655 -0.00559 -0.34981 27 O -0.00502 0.19118 0.55434 28 O 0.04653 0.14830 0.57987 29 O 0.00175 -0.00559 -0.34626 30 O -0.00269 0.00331 0.46248 31 O -0.47247 0.00048 -0.67085 32 O 0.47170 0.00046 -0.67154 33 O -0.01491 0.00089 0.05469 34 O 0.01917 -0.11798 0.39585 35 O -0.03836 -0.00327 -0.05713 36 O 0.04234 -0.00502 -0.04152 37 O 0.01416 -0.29691 -0.21459 38 O -0.00186 0.00550 0.22334 39 O 0.10403 0.01132 0.02411 40 O -0.10186 0.00736 0.03180 41 O 0.00707 -0.60380 0.43523 42 O -0.02773 -0.00725 0.38131 43 O 0.06041 0.01686 0.41955 44 O -0.00048 -0.00203 1.49748 45 O -0.00046 0.00235 1.49595 46 O -0.00016 0.00114 1.49564 47 Ru 0.00062 -0.00146 1.65453 48 Ru 0.00244 -0.00294 -2.41570 49 Ru 0.00662 -0.06672 0.43799 50 Ru -0.01079 -0.06635 -0.36653 51 Ru -0.00665 -0.05177 0.29373 52 Ru -0.00733 -0.02265 -0.04486 53 Ru 0.00709 -0.37328 0.26145 54 Ru 0.01544 -0.66176 0.14664 55 Ru 0.00070 0.00097 1.64428 56 Ru 0.00249 0.00562 -2.44774 57 Ru 0.00533 0.05503 0.44817 58 Ru -0.01212 0.07992 -0.36210 59 Ru -0.00911 -0.01198 0.01552 60 Ru -0.01219 -0.18017 0.06732 61 Ru 0.00547 -0.06963 0.06841 62 Ru 0.01760 0.50492 0.18281 63 Ru 0.00061 0.00041 1.66090 64 Ru 0.00244 -0.00496 -2.44385 65 Ru 0.01076 0.00453 0.51073 66 Ru -0.01298 -0.00991 -0.39027 67 Ru -0.00390 0.03994 0.26652 68 Ru -0.01027 0.17682 0.05070 69 Ru 0.04697 0.07849 -3.06966 70 O 0.00564 -0.01623 -0.02566 71 O -0.00604 0.14697 0.14998 72 O 0.01575 -0.07543 0.02633 73 Ni 0.02263 0.05107 -0.82494 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203187 -0.006964 20.178491 ( 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 -0.005370 -0.004759 23.353958 ( 0.0000, 0.0000, 0.0000) 9 O 3.200113 -0.001048 22.716726 ( 0.0000, 0.0000, 0.0000) 10 O 1.249390 1.551015 21.415559 ( 0.0000, 0.0000, 0.0000) 11 O 5.155697 1.551964 21.412817 ( 0.0000, 0.0000, 0.0000) 12 O -0.009634 0.038455 25.782388 ( 0.0000, 0.0000, 0.0000) 13 O 4.412415 1.556515 24.617679 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.202567 3.113173 20.179843 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003950 3.108451 23.355663 ( 0.0000, 0.0000, 0.0000) 23 O 3.199905 3.108572 22.716521 ( 0.0000, 0.0000, 0.0000) 24 O 1.248812 4.662670 21.414758 ( 0.0000, 0.0000, 0.0000) 25 O 5.156970 4.661562 21.412064 ( 0.0000, 0.0000, 0.0000) 26 O -0.006059 3.106654 25.814954 ( 0.0000, 0.0000, 0.0000) 27 O 4.412513 4.657756 24.650555 ( 0.0000, 0.0000, 0.0000) 28 O 1.962352 4.658160 24.639495 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.205117 6.217304 20.177984 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006861 6.213130 23.354646 ( 0.0000, 0.0000, 0.0000) 38 O 3.200986 6.216513 22.729291 ( 0.0000, 0.0000, 0.0000) 39 O 1.253517 7.768961 21.412206 ( 0.0000, 0.0000, 0.0000) 40 O 5.152761 7.770039 21.409679 ( 0.0000, 0.0000, 0.0000) 41 O -0.005098 6.176860 25.782490 ( 0.0000, 0.0000, 0.0000) 42 O 4.401794 7.768737 24.671173 ( 0.0000, 0.0000, 0.0000) 43 O 1.971697 7.767755 24.656580 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005067 -0.010429 21.434204 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203705 1.550907 21.457229 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185236 -0.023848 24.847207 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011848 1.520540 24.680825 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005074 3.107137 21.406804 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204005 4.654306 21.465648 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185522 3.105533 24.833171 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.011232 4.682945 24.681690 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004856 6.223673 21.434209 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204222 7.779904 21.467797 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.187584 6.225671 24.723275 ( 0.0000, 0.0000, 0.0000) 70 O 3.185213 3.083975 26.534760 ( 0.0000, 0.0000, 0.0000) 71 O 3.185983 0.042009 26.540543 ( 0.0000, 0.0000, 0.0000) 72 O 1.959617 1.555546 24.611613 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.011561 7.773966 24.638189 ( 0.0000, 0.0000, 2.8000) 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 23:40:40 -2.01 +inf -524.691648 3 1 -1.3961 iter: 2 23:41:40 -1.98 -2.39 -553.119334 36 1 +0.0325 iter: 3 23:42:41 -2.10 -1.40 -524.509113 4 1 -0.8022 iter: 4 23:43:42 -2.81 -2.31 -524.348186 4 1 -0.9637 iter: 5 23:44:42 -3.35 -2.82 -524.374413 3 1 -1.0291 iter: 6 23:45:43 -3.68 -2.90 -524.364003 3 1 -0.9072 iter: 7 23:46:44 -4.04 -3.25 -524.363622 3 1 -0.8441 iter: 8 23:47:45 -4.44 -3.33 -524.363729 2 1 -0.8615 iter: 9 23:48:46 -4.70 -3.41 -524.361758 3 1 -0.8201 iter: 10 23:49:46 -4.97 -3.48 -524.365928 3 1 -0.8680 iter: 11 23:50:47 -5.26 -3.44 -524.361988 3 1 -0.8478 iter: 12 23:51:48 -5.07 -3.63 -524.362268 3 1 -0.7867 iter: 13 23:52:49 -5.28 -3.54 -524.362758 2 1 -0.8376 iter: 14 23:53:49 -5.45 -3.64 -524.362203 2 1 -0.8347 iter: 15 23:54:50 -5.96 -3.96 -524.362070 2 1 -0.8194 iter: 16 23:55:51 -6.33 -4.08 -524.362489 2 1 -0.8224 iter: 17 23:56:52 -6.54 -4.10 -524.362347 2 1 -0.8203 iter: 18 23:57:53 -6.62 -4.16 -524.362686 2 1 -0.8092 iter: 19 23:58:54 -6.61 -4.22 -524.362636 2 1 -0.8081 iter: 20 23:59:55 -6.54 -4.36 -524.362904 2 1 -0.8068 iter: 21 00:00:55 -6.59 -4.47 -524.362677 2 1 -0.7937 iter: 22 00:01:56 -7.02 -4.19 -524.362877 2 1 -0.7978 iter: 23 00:02:57 -7.13 -4.50 -524.362860 2 1 -0.7967 iter: 24 00:03:57 -7.13 -4.50 -524.362971 2 1 -0.7898 iter: 25 00:04:53 -7.04 -4.25 -524.363007 2 1 -0.7903 iter: 26 00:05:53 -6.83 -4.55 -524.363201 2 1 -0.7892 iter: 27 00:06:53 -7.00 -4.67 -524.363131 2 1 -0.7868 iter: 28 00:07:54 -6.82 -4.63 -524.363327 2 1 -0.7862 iter: 29 00:08:55 -6.91 -4.86 -524.363318 2 1 -0.7845 iter: 30 00:09:56 -7.06 -4.91 -524.363378 2 1 -0.7841 iter: 31 00:10:56 -7.27 -5.03 -524.363401 2 1 -0.7846 iter: 32 00:11:57 -7.55 -4.91 -524.363420 2 1 -0.7839 Converged after 32 iterations. Dipole moment: (-56.814538, -52.032984, -0.325344) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.790678) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001222) 1 O ( 0.000000, 0.000000, 0.022535) 2 O ( 0.000000, 0.000000, -0.009372) 3 O ( 0.000000, 0.000000, -0.009417) 4 O ( 0.000000, 0.000000, 0.003595) 5 O ( 0.000000, 0.000000, 0.002443) 6 O ( 0.000000, 0.000000, -0.001954) 7 O ( 0.000000, 0.000000, -0.001902) 8 O ( 0.000000, 0.000000, 0.003622) 9 O ( 0.000000, 0.000000, -0.007993) 10 O ( 0.000000, 0.000000, 0.002597) 11 O ( 0.000000, 0.000000, 0.002976) 12 O ( 0.000000, 0.000000, -0.248836) 13 O ( 0.000000, 0.000000, -0.016534) 14 O ( 0.000000, 0.000000, 0.002379) 15 O ( 0.000000, 0.000000, 0.022153) 16 O ( 0.000000, 0.000000, -0.008688) 17 O ( 0.000000, 0.000000, -0.008724) 18 O ( 0.000000, 0.000000, 0.004358) 19 O ( 0.000000, 0.000000, -0.002654) 20 O ( 0.000000, 0.000000, -0.001614) 21 O ( 0.000000, 0.000000, -0.001535) 22 O ( 0.000000, 0.000000, 0.009413) 23 O ( 0.000000, 0.000000, 0.002503) 24 O ( 0.000000, 0.000000, 0.002066) 25 O ( 0.000000, 0.000000, 0.002537) 26 O ( 0.000000, 0.000000, -0.129175) 27 O ( 0.000000, 0.000000, -0.026329) 28 O ( 0.000000, 0.000000, -0.026415) 29 O ( 0.000000, 0.000000, -0.000531) 30 O ( 0.000000, 0.000000, 0.022941) 31 O ( 0.000000, 0.000000, -0.008973) 32 O ( 0.000000, 0.000000, -0.008996) 33 O ( 0.000000, 0.000000, 0.000769) 34 O ( 0.000000, 0.000000, 0.002032) 35 O ( 0.000000, 0.000000, -0.001247) 36 O ( 0.000000, 0.000000, -0.001172) 37 O ( 0.000000, 0.000000, 0.006289) 38 O ( 0.000000, 0.000000, -0.002642) 39 O ( 0.000000, 0.000000, -0.003986) 40 O ( 0.000000, 0.000000, -0.003586) 41 O ( 0.000000, 0.000000, -0.233814) 42 O ( 0.000000, 0.000000, -0.034391) 43 O ( 0.000000, 0.000000, -0.033308) 44 O ( 0.000000, 0.000000, 0.136712) 45 O ( 0.000000, 0.000000, 0.136199) 46 O ( 0.000000, 0.000000, 0.139222) 47 Ru ( 0.000000, 0.000000, -0.145350) 48 Ru ( 0.000000, 0.000000, 0.540417) 49 Ru ( 0.000000, 0.000000, -0.075289) 50 Ru ( 0.000000, 0.000000, 0.009823) 51 Ru ( 0.000000, 0.000000, -0.062952) 52 Ru ( 0.000000, 0.000000, -0.023957) 53 Ru ( 0.000000, 0.000000, 0.120382) 54 Ru ( 0.000000, 0.000000, -0.904988) 55 Ru ( 0.000000, 0.000000, -0.132318) 56 Ru ( 0.000000, 0.000000, 0.567038) 57 Ru ( 0.000000, 0.000000, -0.089879) 58 Ru ( 0.000000, 0.000000, 0.017597) 59 Ru ( 0.000000, 0.000000, 0.163645) 60 Ru ( 0.000000, 0.000000, 0.119624) 61 Ru ( 0.000000, 0.000000, 0.044616) 62 Ru ( 0.000000, 0.000000, -0.768046) 63 Ru ( 0.000000, 0.000000, -0.128734) 64 Ru ( 0.000000, 0.000000, 0.563851) 65 Ru ( 0.000000, 0.000000, -0.100157) 66 Ru ( 0.000000, 0.000000, 0.041742) 67 Ru ( 0.000000, 0.000000, -0.115886) 68 Ru ( 0.000000, 0.000000, 0.122555) 69 Ru ( 0.000000, 0.000000, -0.711313) 70 O ( 0.000000, 0.000000, -0.003254) 71 O ( 0.000000, 0.000000, 0.061767) 72 O ( 0.000000, 0.000000, -0.016376) 73 Ni ( 0.000000, 0.000000, 0.577789) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +392.078870 Potential: -553.400436 External: +0.000000 XC: -385.750370 Entropy (-ST): -1.687680 Local: +23.552356 -------------------------- Free energy: -525.207260 Extrapolated: -524.363420 Dipole-layer corrected work functions: 5.652566, 6.639632 eV Spin contamination: 3.940317 electrons Fermi level: -6.14610 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.18742 0.20062 -6.23122 0.23361 0 341 -6.13853 0.16036 -6.22036 0.22585 0 342 -6.10470 0.13265 -6.15480 0.17391 0 343 -6.10017 0.12905 -6.09479 0.12482 1 340 -6.22326 0.22796 -6.28584 0.26726 1 341 -6.16495 0.18233 -6.23899 0.23895 1 342 -6.10384 0.13197 -6.14773 0.16802 1 343 -6.08782 0.11943 -6.07731 0.11150 No gap Forces in eV/Ang: 0 O 0.00155 0.00072 -0.34479 1 O -0.00166 0.01585 0.41945 2 O -0.47010 0.00163 -0.66855 3 O 0.46918 0.00170 -0.66894 4 O -0.00780 -0.07434 0.03499 5 O 0.01863 0.10922 0.43833 6 O -0.03874 0.00289 -0.02578 7 O 0.04179 0.00212 -0.01315 8 O 0.01006 0.25942 -0.18791 9 O -0.00324 0.04784 -0.08032 10 O -0.01834 0.03284 -0.01431 11 O 0.01000 0.03122 -0.01517 12 O 0.01117 0.50037 0.37525 13 O -0.00704 -0.11777 0.03199 14 O 0.00157 0.00170 -0.32660 15 O -0.00144 -0.01764 0.42278 16 O -0.47655 -0.00213 -0.66832 17 O 0.47574 -0.00218 -0.66894 18 O -0.00433 0.06408 0.02562 19 O 0.01695 -0.01709 0.20255 20 O -0.03910 -0.00072 -0.05476 21 O 0.04311 0.00189 -0.04006 22 O 0.00027 -0.01067 0.03741 23 O -0.00634 0.02020 0.07017 24 O -0.04474 -0.04604 0.03879 25 O 0.02590 -0.04095 0.02972 26 O -0.01582 -0.00472 -0.35290 27 O -0.02510 0.19962 0.51240 28 O 0.04809 0.16258 0.46943 29 O 0.00170 -0.00504 -0.34828 30 O -0.00260 0.00373 0.45820 31 O -0.47168 0.00061 -0.67067 32 O 0.47091 0.00059 -0.67133 33 O -0.01487 -0.00531 0.05685 34 O 0.01923 -0.10486 0.41945 35 O -0.03768 -0.00570 -0.06004 36 O 0.04156 -0.00739 -0.04477 37 O 0.02167 -0.22226 -0.15398 38 O -0.00159 -0.00218 0.16728 39 O 0.09474 0.00957 0.05012 40 O -0.09504 0.00511 0.06485 41 O -0.00362 -0.42440 0.37507 42 O 0.01925 -0.00003 0.31729 43 O 0.03146 0.02782 0.37202 44 O -0.00046 -0.00044 1.49710 45 O -0.00045 0.00094 1.49514 46 O -0.00016 0.00118 1.49514 47 Ru 0.00062 -0.00185 1.65504 48 Ru 0.00236 -0.00313 -2.41896 49 Ru 0.00652 -0.07335 0.43455 50 Ru -0.01063 -0.06973 -0.36364 51 Ru -0.00535 0.01711 0.15667 52 Ru -0.00682 -0.01591 -0.06488 53 Ru 0.00689 -0.18173 0.26314 54 Ru 0.01251 -0.27939 0.09187 55 Ru 0.00068 0.00125 1.64482 56 Ru 0.00242 0.00745 -2.44529 57 Ru 0.00538 0.06377 0.44481 58 Ru -0.01189 0.08410 -0.35652 59 Ru -0.00809 -0.00959 0.05371 60 Ru -0.01022 -0.12259 -0.04788 61 Ru 0.00663 -0.11741 0.09198 62 Ru 0.01752 0.15557 0.21660 63 Ru 0.00061 0.00038 1.66248 64 Ru 0.00238 -0.00693 -2.44104 65 Ru 0.01048 0.00451 0.52980 66 Ru -0.01280 -0.01106 -0.38029 67 Ru -0.00370 -0.02777 0.12449 68 Ru -0.00809 0.12227 -0.08005 69 Ru 0.01471 0.00561 -2.70586 70 O 0.00680 -0.02968 -0.01465 71 O -0.00838 0.15929 0.18792 72 O 0.01289 -0.10739 0.02216 73 Ni 0.02199 0.02930 -0.56020 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203073 -0.008215 20.178839 ( 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 -0.005223 -0.000642 23.351140 ( 0.0000, 0.0000, 0.0000) 9 O 3.200064 -0.000403 22.715289 ( 0.0000, 0.0000, 0.0000) 10 O 1.249165 1.551507 21.415308 ( 0.0000, 0.0000, 0.0000) 11 O 5.155795 1.552435 21.412552 ( 0.0000, 0.0000, 0.0000) 12 O -0.009534 0.046505 25.787973 ( 0.0000, 0.0000, 0.0000) 13 O 4.412379 1.555092 24.618155 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.202497 3.114272 20.180039 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003935 3.108276 23.356151 ( 0.0000, 0.0000, 0.0000) 23 O 3.199811 3.108905 22.717371 ( 0.0000, 0.0000, 0.0000) 24 O 1.248194 4.661980 21.415245 ( 0.0000, 0.0000, 0.0000) 25 O 5.157315 4.660942 21.412421 ( 0.0000, 0.0000, 0.0000) 26 O -0.006290 3.106602 25.810382 ( 0.0000, 0.0000, 0.0000) 27 O 4.412142 4.660512 24.658340 ( 0.0000, 0.0000, 0.0000) 28 O 1.963010 4.660380 24.646526 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204895 6.217240 20.178714 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006566 6.209529 23.352285 ( 0.0000, 0.0000, 0.0000) 38 O 3.200967 6.216427 22.731146 ( 0.0000, 0.0000, 0.0000) 39 O 1.254815 7.769098 21.412724 ( 0.0000, 0.0000, 0.0000) 40 O 5.151433 7.770113 21.410404 ( 0.0000, 0.0000, 0.0000) 41 O -0.005191 6.169882 25.788237 ( 0.0000, 0.0000, 0.0000) 42 O 4.401660 7.768489 24.676176 ( 0.0000, 0.0000, 0.0000) 43 O 1.972520 7.767956 24.662291 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004984 -0.010740 21.437234 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203604 1.550667 21.456559 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185354 -0.027559 24.851129 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011660 1.513764 24.682236 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004953 3.107009 21.407312 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203843 4.652164 21.465672 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185624 3.104035 24.833911 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.010975 4.687761 24.684715 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004805 6.223823 21.436808 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204096 7.782078 21.467496 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.187772 6.226807 24.683292 ( 0.0000, 0.0000, 0.0000) 70 O 3.185296 3.083564 26.535066 ( 0.0000, 0.0000, 0.0000) 71 O 3.185870 0.044318 26.543097 ( 0.0000, 0.0000, 0.0000) 72 O 1.959715 1.554275 24.611938 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.011220 7.774584 24.628724 ( 0.0000, 0.0000, 2.8000) 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 00:14:25 -2.05 +inf -524.880567 3 1 -1.2304 iter: 2 00:15:25 -1.91 -2.35 -560.942776 34 1 -0.1131 iter: 3 00:16:26 -2.05 -1.37 -524.525195 4 1 -0.5735 iter: 4 00:17:27 -2.75 -2.38 -524.474455 4 1 -0.6810 iter: 5 00:18:27 -3.31 -2.90 -524.500847 3 1 -0.7591 iter: 6 00:19:28 -3.68 -3.05 -524.502135 3 1 -0.7199 iter: 7 00:20:29 -4.05 -3.29 -524.500767 3 1 -0.7022 iter: 8 00:21:30 -4.47 -3.42 -524.499829 2 1 -0.6880 iter: 9 00:22:30 -4.74 -3.50 -524.500027 3 1 -0.6760 iter: 10 00:23:30 -5.00 -3.61 -524.501221 2 1 -0.7079 iter: 11 00:24:31 -5.32 -3.47 -524.499912 3 1 -0.6427 iter: 12 00:25:31 -5.26 -3.45 -524.500458 2 1 -0.6463 iter: 13 00:26:32 -5.35 -3.77 -524.499373 3 1 -0.6647 iter: 14 00:27:32 -5.57 -3.77 -524.499930 3 1 -0.6695 iter: 15 00:28:33 -6.15 -4.00 -524.499973 2 1 -0.6568 iter: 16 00:29:34 -6.41 -4.13 -524.500346 2 1 -0.6604 iter: 17 00:30:34 -6.93 -4.11 -524.499985 2 1 -0.6555 iter: 18 00:31:35 -6.82 -4.22 -524.500246 2 1 -0.6516 iter: 19 00:32:35 -6.50 -4.33 -524.500098 2 1 -0.6458 iter: 20 00:33:36 -6.64 -4.30 -524.500506 2 1 -0.6403 iter: 21 00:34:32 -6.64 -4.32 -524.500460 2 1 -0.6332 iter: 22 00:35:30 -6.84 -4.37 -524.500797 2 1 -0.6456 iter: 23 00:36:31 -6.80 -4.14 -524.500463 2 1 -0.6322 iter: 24 00:37:32 -6.81 -4.42 -524.500577 2 1 -0.6250 iter: 25 00:38:32 -6.85 -4.37 -524.500637 2 1 -0.6232 iter: 26 00:39:33 -6.96 -4.67 -524.500822 2 1 -0.6188 iter: 27 00:40:34 -7.06 -4.45 -524.500759 2 1 -0.6186 iter: 28 00:41:34 -7.20 -4.84 -524.500806 1 1 -0.6181 iter: 29 00:42:35 -7.22 -4.95 -524.500812 2 1 -0.6152 iter: 30 00:43:35 -7.10 -4.89 -524.500902 2 1 -0.6129 iter: 31 00:44:36 -7.11 -5.00 -524.500932 2 1 -0.6113 iter: 32 00:45:36 -7.41 -4.99 -524.500943 2 1 -0.6110 Converged after 32 iterations. Dipole moment: (-56.843819, -52.771328, -0.328190) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.621699) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001260) 1 O ( 0.000000, 0.000000, 0.022767) 2 O ( 0.000000, 0.000000, -0.009669) 3 O ( 0.000000, 0.000000, -0.009711) 4 O ( 0.000000, 0.000000, 0.001958) 5 O ( 0.000000, 0.000000, 0.002384) 6 O ( 0.000000, 0.000000, -0.001987) 7 O ( 0.000000, 0.000000, -0.001928) 8 O ( 0.000000, 0.000000, 0.006202) 9 O ( 0.000000, 0.000000, -0.005575) 10 O ( 0.000000, 0.000000, 0.002287) 11 O ( 0.000000, 0.000000, 0.002636) 12 O ( 0.000000, 0.000000, -0.247031) 13 O ( 0.000000, 0.000000, -0.014732) 14 O ( 0.000000, 0.000000, 0.002423) 15 O ( 0.000000, 0.000000, 0.022309) 16 O ( 0.000000, 0.000000, -0.009034) 17 O ( 0.000000, 0.000000, -0.009069) 18 O ( 0.000000, 0.000000, 0.002996) 19 O ( 0.000000, 0.000000, -0.002718) 20 O ( 0.000000, 0.000000, -0.001606) 21 O ( 0.000000, 0.000000, -0.001526) 22 O ( 0.000000, 0.000000, 0.012103) 23 O ( 0.000000, 0.000000, 0.004435) 24 O ( 0.000000, 0.000000, 0.001881) 25 O ( 0.000000, 0.000000, 0.002313) 26 O ( 0.000000, 0.000000, -0.123959) 27 O ( 0.000000, 0.000000, -0.019097) 28 O ( 0.000000, 0.000000, -0.019250) 29 O ( 0.000000, 0.000000, -0.000689) 30 O ( 0.000000, 0.000000, 0.023138) 31 O ( 0.000000, 0.000000, -0.009382) 32 O ( 0.000000, 0.000000, -0.009406) 33 O ( 0.000000, 0.000000, -0.000825) 34 O ( 0.000000, 0.000000, 0.001890) 35 O ( 0.000000, 0.000000, -0.001247) 36 O ( 0.000000, 0.000000, -0.001173) 37 O ( 0.000000, 0.000000, 0.008703) 38 O ( 0.000000, 0.000000, -0.005228) 39 O ( 0.000000, 0.000000, -0.004228) 40 O ( 0.000000, 0.000000, -0.003845) 41 O ( 0.000000, 0.000000, -0.228350) 42 O ( 0.000000, 0.000000, -0.024044) 43 O ( 0.000000, 0.000000, -0.023064) 44 O ( 0.000000, 0.000000, 0.136349) 45 O ( 0.000000, 0.000000, 0.136063) 46 O ( 0.000000, 0.000000, 0.138538) 47 Ru ( 0.000000, 0.000000, -0.151007) 48 Ru ( 0.000000, 0.000000, 0.542325) 49 Ru ( 0.000000, 0.000000, -0.076034) 50 Ru ( 0.000000, 0.000000, 0.013645) 51 Ru ( 0.000000, 0.000000, -0.068465) 52 Ru ( 0.000000, 0.000000, -0.018043) 53 Ru ( 0.000000, 0.000000, 0.095877) 54 Ru ( 0.000000, 0.000000, -0.877976) 55 Ru ( 0.000000, 0.000000, -0.135860) 56 Ru ( 0.000000, 0.000000, 0.566672) 57 Ru ( 0.000000, 0.000000, -0.091625) 58 Ru ( 0.000000, 0.000000, 0.018538) 59 Ru ( 0.000000, 0.000000, 0.157554) 60 Ru ( 0.000000, 0.000000, 0.104766) 61 Ru ( 0.000000, 0.000000, 0.017704) 62 Ru ( 0.000000, 0.000000, -0.749463) 63 Ru ( 0.000000, 0.000000, -0.134802) 64 Ru ( 0.000000, 0.000000, 0.562636) 65 Ru ( 0.000000, 0.000000, -0.100138) 66 Ru ( 0.000000, 0.000000, 0.041778) 67 Ru ( 0.000000, 0.000000, -0.112627) 68 Ru ( 0.000000, 0.000000, 0.108266) 69 Ru ( 0.000000, 0.000000, -0.561998) 70 O ( 0.000000, 0.000000, -0.021445) 71 O ( 0.000000, 0.000000, 0.046867) 72 O ( 0.000000, 0.000000, -0.014614) 73 Ni ( 0.000000, 0.000000, 0.614773) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +394.199056 Potential: -555.272580 External: +0.000000 XC: -386.127029 Entropy (-ST): -1.689717 Local: +23.544469 -------------------------- Free energy: -525.345801 Extrapolated: -524.500943 Dipole-layer corrected work functions: 5.652967, 6.648666 eV Spin contamination: 3.865235 electrons Fermi level: -6.15082 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.19345 0.20167 -6.23048 0.22975 0 341 -6.14418 0.16114 -6.21544 0.21872 0 342 -6.11010 0.13320 -6.15924 0.17368 0 343 -6.10614 0.13005 -6.10028 0.12542 1 340 -6.23479 0.23280 -6.28750 0.26562 1 341 -6.16797 0.18093 -6.23007 0.22946 1 342 -6.12128 0.14223 -6.15272 0.16825 1 343 -6.09988 0.12512 -6.08218 0.11161 No gap Forces in eV/Ang: 0 O 0.00152 0.00141 -0.34562 1 O -0.00160 0.01640 0.42159 2 O -0.47037 0.00185 -0.66857 3 O 0.46949 0.00192 -0.66895 4 O -0.00983 -0.03528 0.03448 5 O 0.01837 0.09858 0.45619 6 O -0.03931 0.00269 -0.02265 7 O 0.04232 0.00196 -0.01035 8 O 0.01210 0.18775 -0.14110 9 O -0.00360 0.03868 -0.04239 10 O -0.01844 0.03424 -0.01242 11 O 0.00984 0.03117 -0.01405 12 O -0.00824 0.35605 0.33662 13 O -0.00077 -0.13284 0.02740 14 O 0.00156 0.00059 -0.32400 15 O -0.00141 -0.01886 0.42563 16 O -0.47651 -0.00235 -0.66868 17 O 0.47572 -0.00239 -0.66927 18 O -0.00620 0.02712 0.02675 19 O 0.01673 -0.01619 0.19806 20 O -0.03835 0.00129 -0.05595 21 O 0.04222 0.00376 -0.04155 22 O -0.00152 -0.01170 0.01893 23 O -0.00500 0.01858 0.08829 24 O -0.04300 -0.04364 0.04105 25 O 0.02143 -0.03678 0.03220 26 O -0.01498 -0.00513 -0.33306 27 O -0.02648 0.19131 0.41624 28 O 0.03712 0.16219 0.37364 29 O 0.00165 -0.00477 -0.34972 30 O -0.00249 0.00408 0.45478 31 O -0.47111 0.00067 -0.67068 32 O 0.47036 0.00066 -0.67131 33 O -0.01520 -0.01052 0.04917 34 O 0.01911 -0.09514 0.43764 35 O -0.03710 -0.00804 -0.06106 36 O 0.04087 -0.00967 -0.04622 37 O 0.02387 -0.17654 -0.10577 38 O -0.00058 -0.01246 0.00609 39 O 0.07598 0.00746 0.06242 40 O -0.08142 0.00308 0.08430 41 O -0.01434 -0.31015 0.31353 42 O 0.03753 -0.00676 0.24684 43 O 0.01147 0.01915 0.29950 44 O -0.00044 0.00053 1.49587 45 O -0.00043 0.00007 1.49370 46 O -0.00014 0.00136 1.49317 47 Ru 0.00061 -0.00205 1.65578 48 Ru 0.00228 -0.00338 -2.42005 49 Ru 0.00628 -0.07865 0.42887 50 Ru -0.01047 -0.07154 -0.36172 51 Ru -0.00456 0.05518 0.05097 52 Ru -0.00659 -0.00871 -0.06954 53 Ru 0.00972 -0.03496 0.26972 54 Ru 0.00963 -0.03338 0.05256 55 Ru 0.00067 0.00133 1.64545 56 Ru 0.00234 0.00875 -2.44225 57 Ru 0.00531 0.07048 0.44044 58 Ru -0.01164 0.08582 -0.35247 59 Ru -0.00749 -0.00690 0.07519 60 Ru -0.00905 -0.08837 -0.13018 61 Ru 0.00715 -0.13985 0.11616 62 Ru 0.01524 -0.04594 0.25434 63 Ru 0.00061 0.00038 1.66406 64 Ru 0.00229 -0.00831 -2.43789 65 Ru 0.01012 0.00442 0.54115 66 Ru -0.01251 -0.01131 -0.37345 67 Ru -0.00408 -0.06487 0.02079 68 Ru -0.00629 0.09177 -0.16931 69 Ru 0.00777 -0.03717 -2.28831 70 O 0.00784 -0.04340 -0.00495 71 O -0.01112 0.16788 0.21295 72 O 0.00850 -0.12810 0.01716 73 Ni 0.02182 0.01714 -0.35080 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202913 -0.009106 20.179197 ( 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 -0.005029 0.003109 23.348573 ( 0.0000, 0.0000, 0.0000) 9 O 3.200003 0.000192 22.714144 ( 0.0000, 0.0000, 0.0000) 10 O 1.248913 1.552097 21.415038 ( 0.0000, 0.0000, 0.0000) 11 O 5.155895 1.552979 21.412255 ( 0.0000, 0.0000, 0.0000) 12 O -0.009722 0.053815 25.793831 ( 0.0000, 0.0000, 0.0000) 13 O 4.412438 1.553285 24.618636 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.202388 3.115021 20.180242 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003942 3.108055 23.356446 ( 0.0000, 0.0000, 0.0000) 23 O 3.199724 3.109273 22.718585 ( 0.0000, 0.0000, 0.0000) 24 O 1.247516 4.661218 21.415819 ( 0.0000, 0.0000, 0.0000) 25 O 5.157642 4.660285 21.412853 ( 0.0000, 0.0000, 0.0000) 26 O -0.006544 3.106535 25.805495 ( 0.0000, 0.0000, 0.0000) 27 O 4.411716 4.663523 24.665882 ( 0.0000, 0.0000, 0.0000) 28 O 1.963571 4.662896 24.653264 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204633 6.217093 20.179417 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006207 6.205952 23.350240 ( 0.0000, 0.0000, 0.0000) 38 O 3.200961 6.216166 22.730682 ( 0.0000, 0.0000, 0.0000) 39 O 1.256012 7.769224 21.413456 ( 0.0000, 0.0000, 0.0000) 40 O 5.150119 7.770169 21.411479 ( 0.0000, 0.0000, 0.0000) 41 O -0.005463 6.163323 25.793997 ( 0.0000, 0.0000, 0.0000) 42 O 4.401677 7.768052 24.680951 ( 0.0000, 0.0000, 0.0000) 43 O 1.973236 7.768007 24.667810 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004898 -0.010653 21.439304 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203491 1.550495 21.455772 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185539 -0.029874 24.855748 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011483 1.509044 24.683310 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004821 3.106902 21.408152 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203672 4.650122 21.464626 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185750 3.102041 24.835060 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.010713 4.690877 24.688743 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004739 6.223565 21.438428 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203975 7.784217 21.466002 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.187895 6.227684 24.643301 ( 0.0000, 0.0000, 0.0000) 70 O 3.185407 3.082889 26.535603 ( 0.0000, 0.0000, 0.0000) 71 O 3.185701 0.047101 26.546381 ( 0.0000, 0.0000, 0.0000) 72 O 1.959750 1.552555 24.612240 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.010828 7.775156 24.620640 ( 0.0000, 0.0000, 2.8000) 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 00:48:05 -2.05 +inf -524.859695 3 1 -0.8838 iter: 2 00:49:06 -2.08 -2.44 -548.511600 3 1 +0.4023 iter: 3 00:50:07 -2.21 -1.43 -524.583050 4 1 -0.2525 iter: 4 00:51:08 -2.91 -2.48 -524.591339 3 1 -0.3881 iter: 5 00:52:08 -3.41 -2.93 -524.614342 3 1 -0.5340 iter: 6 00:53:09 -3.80 -3.01 -524.609365 3 1 -0.4931 iter: 7 00:54:09 -4.17 -3.34 -524.608986 3 1 -0.4772 iter: 8 00:55:10 -4.55 -3.40 -524.609615 2 1 -0.5055 iter: 9 00:56:11 -4.88 -3.47 -524.607953 3 1 -0.4825 iter: 10 00:57:11 -5.19 -3.59 -524.610169 3 1 -0.5005 iter: 11 00:58:12 -5.39 -3.55 -524.607897 3 1 -0.4984 iter: 12 00:59:13 -5.21 -3.61 -524.610417 2 1 -0.4337 iter: 13 01:00:14 -5.30 -3.35 -524.608563 2 1 -0.4587 iter: 14 01:01:14 -5.65 -4.00 -524.608343 2 1 -0.4619 iter: 15 01:02:10 -6.04 -4.14 -524.608387 2 1 -0.4571 iter: 16 01:03:09 -6.31 -4.16 -524.609035 3 1 -0.4559 iter: 17 01:04:10 -6.70 -4.15 -524.608527 2 1 -0.4595 iter: 18 01:05:10 -6.90 -4.15 -524.608585 2 1 -0.4515 iter: 19 01:06:11 -7.02 -4.17 -524.608795 2 1 -0.4526 iter: 20 01:07:12 -6.81 -4.29 -524.608849 2 1 -0.4455 iter: 21 01:08:13 -6.61 -4.45 -524.608931 2 1 -0.4351 iter: 22 01:09:14 -6.64 -4.43 -524.609166 2 1 -0.4312 iter: 23 01:10:14 -6.82 -4.53 -524.609030 2 1 -0.4298 iter: 24 01:11:15 -6.89 -4.50 -524.609128 2 1 -0.4222 iter: 25 01:12:15 -6.97 -4.42 -524.609273 2 1 -0.4212 iter: 26 01:13:16 -7.00 -4.74 -524.609292 2 1 -0.4159 iter: 27 01:14:16 -6.94 -4.74 -524.609359 2 1 -0.4107 iter: 28 01:15:16 -7.04 -4.64 -524.609500 2 1 -0.4085 iter: 29 01:16:17 -7.24 -4.75 -524.609487 2 1 -0.4075 iter: 30 01:17:18 -7.42 -4.83 -524.609531 2 1 -0.4046 Converged after 30 iterations. Dipole moment: (-56.851635, -53.555815, -0.330187) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.420391) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001179) 1 O ( 0.000000, 0.000000, 0.023037) 2 O ( 0.000000, 0.000000, -0.009755) 3 O ( 0.000000, 0.000000, -0.009794) 4 O ( 0.000000, 0.000000, 0.000629) 5 O ( 0.000000, 0.000000, 0.002197) 6 O ( 0.000000, 0.000000, -0.001974) 7 O ( 0.000000, 0.000000, -0.001911) 8 O ( 0.000000, 0.000000, 0.009120) 9 O ( 0.000000, 0.000000, -0.003203) 10 O ( 0.000000, 0.000000, 0.002012) 11 O ( 0.000000, 0.000000, 0.002329) 12 O ( 0.000000, 0.000000, -0.245733) 13 O ( 0.000000, 0.000000, -0.012841) 14 O ( 0.000000, 0.000000, 0.002478) 15 O ( 0.000000, 0.000000, 0.022533) 16 O ( 0.000000, 0.000000, -0.009211) 17 O ( 0.000000, 0.000000, -0.009245) 18 O ( 0.000000, 0.000000, 0.001885) 19 O ( 0.000000, 0.000000, -0.002791) 20 O ( 0.000000, 0.000000, -0.001572) 21 O ( 0.000000, 0.000000, -0.001493) 22 O ( 0.000000, 0.000000, 0.014210) 23 O ( 0.000000, 0.000000, 0.006164) 24 O ( 0.000000, 0.000000, 0.001765) 25 O ( 0.000000, 0.000000, 0.002158) 26 O ( 0.000000, 0.000000, -0.117748) 27 O ( 0.000000, 0.000000, -0.011747) 28 O ( 0.000000, 0.000000, -0.011949) 29 O ( 0.000000, 0.000000, -0.000746) 30 O ( 0.000000, 0.000000, 0.023361) 31 O ( 0.000000, 0.000000, -0.009591) 32 O ( 0.000000, 0.000000, -0.009617) 33 O ( 0.000000, 0.000000, -0.002128) 34 O ( 0.000000, 0.000000, 0.001687) 35 O ( 0.000000, 0.000000, -0.001242) 36 O ( 0.000000, 0.000000, -0.001170) 37 O ( 0.000000, 0.000000, 0.011160) 38 O ( 0.000000, 0.000000, -0.006277) 39 O ( 0.000000, 0.000000, -0.004311) 40 O ( 0.000000, 0.000000, -0.003945) 41 O ( 0.000000, 0.000000, -0.221693) 42 O ( 0.000000, 0.000000, -0.013976) 43 O ( 0.000000, 0.000000, -0.013164) 44 O ( 0.000000, 0.000000, 0.135985) 45 O ( 0.000000, 0.000000, 0.135958) 46 O ( 0.000000, 0.000000, 0.137970) 47 Ru ( 0.000000, 0.000000, -0.153220) 48 Ru ( 0.000000, 0.000000, 0.542926) 49 Ru ( 0.000000, 0.000000, -0.075697) 50 Ru ( 0.000000, 0.000000, 0.016273) 51 Ru ( 0.000000, 0.000000, -0.071079) 52 Ru ( 0.000000, 0.000000, -0.010631) 53 Ru ( 0.000000, 0.000000, 0.071471) 54 Ru ( 0.000000, 0.000000, -0.849072) 55 Ru ( 0.000000, 0.000000, -0.136660) 56 Ru ( 0.000000, 0.000000, 0.566122) 57 Ru ( 0.000000, 0.000000, -0.091591) 58 Ru ( 0.000000, 0.000000, 0.018900) 59 Ru ( 0.000000, 0.000000, 0.152409) 60 Ru ( 0.000000, 0.000000, 0.089205) 61 Ru ( 0.000000, 0.000000, -0.007842) 62 Ru ( 0.000000, 0.000000, -0.726596) 63 Ru ( 0.000000, 0.000000, -0.138796) 64 Ru ( 0.000000, 0.000000, 0.561318) 65 Ru ( 0.000000, 0.000000, -0.099263) 66 Ru ( 0.000000, 0.000000, 0.041649) 67 Ru ( 0.000000, 0.000000, -0.107149) 68 Ru ( 0.000000, 0.000000, 0.093463) 69 Ru ( 0.000000, 0.000000, -0.405390) 70 O ( 0.000000, 0.000000, -0.037289) 71 O ( 0.000000, 0.000000, 0.033254) 72 O ( 0.000000, 0.000000, -0.012757) 73 Ni ( 0.000000, 0.000000, 0.643686) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +396.382259 Potential: -557.193107 External: +0.000000 XC: -386.487250 Entropy (-ST): -1.691672 Local: +23.534402 -------------------------- Free energy: -525.455367 Extrapolated: -524.609531 Dipole-layer corrected work functions: 5.653912, 6.655671 eV Spin contamination: 3.797377 electrons Fermi level: -6.15479 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.19911 0.20301 -6.22954 0.22621 0 341 -6.15202 0.16435 -6.20634 0.20870 0 342 -6.11695 0.13550 -6.16299 0.17349 0 343 -6.11167 0.13128 -6.10408 0.12529 1 340 -6.24292 0.23570 -6.28663 0.26297 1 341 -6.17077 0.17996 -6.21654 0.21655 1 342 -6.13885 0.15341 -6.15660 0.16818 1 343 -6.11121 0.13091 -6.08626 0.11169 No gap Forces in eV/Ang: 0 O 0.00148 0.00219 -0.34622 1 O -0.00151 0.01699 0.42499 2 O -0.46978 0.00205 -0.66937 3 O 0.46893 0.00211 -0.66975 4 O -0.01091 0.00241 0.02471 5 O 0.01808 0.08949 0.46903 6 O -0.03934 0.00258 -0.02131 7 O 0.04229 0.00190 -0.00934 8 O 0.01012 0.14090 -0.11077 9 O -0.00357 0.02564 -0.01048 10 O -0.01682 0.03412 -0.01095 11 O 0.00815 0.02959 -0.01316 12 O -0.01065 0.26795 0.30286 13 O 0.00326 -0.13643 0.02541 14 O 0.00155 -0.00049 -0.32166 15 O -0.00135 -0.01987 0.42937 16 O -0.47563 -0.00246 -0.66979 17 O 0.47486 -0.00249 -0.67036 18 O -0.00743 -0.00732 0.01667 19 O 0.01660 -0.01448 0.19719 20 O -0.03797 0.00322 -0.05658 21 O 0.04169 0.00555 -0.04251 22 O -0.00246 -0.01446 0.00801 23 O -0.00394 0.01713 0.09715 24 O -0.03808 -0.04156 0.03629 25 O 0.01574 -0.03325 0.02825 26 O -0.01423 -0.00327 -0.28850 27 O -0.02147 0.16042 0.28814 28 O 0.04503 0.15667 0.30989 29 O 0.00161 -0.00465 -0.35094 30 O -0.00236 0.00432 0.45211 31 O -0.46979 0.00063 -0.67148 32 O 0.46907 0.00062 -0.67209 33 O -0.01545 -0.01432 0.02847 34 O 0.01889 -0.08765 0.45072 35 O -0.03716 -0.01025 -0.06128 36 O 0.04079 -0.01183 -0.04689 37 O 0.02099 -0.15358 -0.07007 38 O -0.00061 -0.02476 -0.23413 39 O 0.05323 0.00616 0.06272 40 O -0.06420 0.00262 0.08987 41 O -0.01248 -0.24696 0.28120 42 O 0.04076 -0.02441 0.16513 43 O -0.00204 -0.00487 0.20860 44 O -0.00042 0.00106 1.49351 45 O -0.00042 -0.00035 1.49124 46 O -0.00012 0.00157 1.49009 47 Ru 0.00059 -0.00219 1.65512 48 Ru 0.00221 -0.00358 -2.42217 49 Ru 0.00584 -0.08316 0.41864 50 Ru -0.01026 -0.07173 -0.36177 51 Ru -0.00411 0.07880 -0.02710 52 Ru -0.00674 -0.00327 -0.06280 53 Ru 0.01076 0.06721 0.26716 54 Ru 0.00790 0.12043 0.02517 55 Ru 0.00066 0.00137 1.64457 56 Ru 0.00225 0.00973 -2.44098 57 Ru 0.00511 0.07573 0.43281 58 Ru -0.01136 0.08520 -0.35042 59 Ru -0.00711 -0.00477 0.08814 60 Ru -0.00850 -0.08359 -0.19483 61 Ru 0.00617 -0.13939 0.12517 62 Ru 0.01265 -0.14797 0.29175 63 Ru 0.00059 0.00038 1.66396 64 Ru 0.00219 -0.00936 -2.43659 65 Ru 0.00958 0.00405 0.54574 66 Ru -0.01204 -0.01085 -0.37081 67 Ru -0.00473 -0.08822 -0.04924 68 Ru -0.00552 0.09136 -0.23507 69 Ru 0.01143 -0.05399 -1.73039 70 O 0.00966 -0.05116 0.01467 71 O -0.01432 0.16483 0.22973 72 O 0.00697 -0.13920 0.01647 73 Ni 0.02096 0.01048 -0.18082 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202699 -0.009576 20.179476 ( 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 -0.004832 0.006974 23.345891 ( 0.0000, 0.0000, 0.0000) 9 O 3.199929 0.000709 22.713266 ( 0.0000, 0.0000, 0.0000) 10 O 1.248628 1.552821 21.414731 ( 0.0000, 0.0000, 0.0000) 11 O 5.155993 1.553622 21.411905 ( 0.0000, 0.0000, 0.0000) 12 O -0.009971 0.061414 25.800487 ( 0.0000, 0.0000, 0.0000) 13 O 4.412566 1.550988 24.619198 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.202235 3.115371 20.180324 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003965 3.107738 23.356651 ( 0.0000, 0.0000, 0.0000) 23 O 3.199634 3.109701 22.720230 ( 0.0000, 0.0000, 0.0000) 24 O 1.246761 4.660312 21.416445 ( 0.0000, 0.0000, 0.0000) 25 O 5.157952 4.659534 21.413317 ( 0.0000, 0.0000, 0.0000) 26 O -0.006846 3.106481 25.800173 ( 0.0000, 0.0000, 0.0000) 27 O 4.411292 4.666712 24.672994 ( 0.0000, 0.0000, 0.0000) 28 O 1.964403 4.665909 24.660565 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.204306 6.216850 20.179936 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005821 6.201897 23.348287 ( 0.0000, 0.0000, 0.0000) 38 O 3.200952 6.215644 22.726067 ( 0.0000, 0.0000, 0.0000) 39 O 1.257113 7.769359 21.414362 ( 0.0000, 0.0000, 0.0000) 40 O 5.148783 7.770232 21.412894 ( 0.0000, 0.0000, 0.0000) 41 O -0.005749 6.156232 25.800582 ( 0.0000, 0.0000, 0.0000) 42 O 4.401754 7.767227 24.685455 ( 0.0000, 0.0000, 0.0000) 43 O 1.973874 7.767665 24.673063 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004799 -0.010141 21.440558 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203348 1.550370 21.454904 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185782 -0.031033 24.861383 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011292 1.505810 24.684204 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004664 3.106802 21.409405 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203468 4.647667 21.462246 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185886 3.099614 24.836678 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.010432 4.693011 24.694339 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004646 6.222846 21.439266 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203838 7.786862 21.463051 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.188128 6.228442 24.603309 ( 0.0000, 0.0000, 0.0000) 70 O 3.185577 3.081934 26.536531 ( 0.0000, 0.0000, 0.0000) 71 O 3.185438 0.050473 26.550715 ( 0.0000, 0.0000, 0.0000) 72 O 1.959781 1.550239 24.612606 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.010360 7.775747 24.613485 ( 0.0000, 0.0000, 2.8000) 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 01:19:46 -2.05 +inf -525.253107 3 1 -0.7280 iter: 2 01:20:46 -1.73 -2.25 -580.438146 35 1 -0.0459 iter: 3 01:21:42 -1.91 -1.30 -524.604989 33 1 -0.1235 iter: 4 01:22:41 -2.62 -2.51 -524.689299 4 1 -0.1372 iter: 5 01:23:41 -3.21 -2.79 -524.688523 3 1 -0.2215 iter: 6 01:24:42 -3.60 -3.23 -524.695508 3 1 -0.2596 iter: 7 01:25:42 -4.03 -3.33 -524.694222 3 1 -0.2843 iter: 8 01:26:43 -4.35 -3.40 -524.712693 3 1 -0.1729 iter: 9 01:27:43 -4.57 -2.91 -524.694133 2 1 -0.2559 iter: 10 01:28:44 -5.05 -3.45 -524.694779 3 1 -0.2521 iter: 11 01:29:45 -5.39 -3.50 -524.692709 3 1 -0.2677 iter: 12 01:30:45 -5.47 -3.60 -524.693541 3 1 -0.2575 iter: 13 01:31:46 -5.32 -3.73 -524.692890 3 1 -0.2487 iter: 14 01:32:47 -5.36 -3.97 -524.692816 2 1 -0.2401 iter: 15 01:33:48 -5.69 -4.07 -524.694108 2 1 -0.2470 iter: 16 01:34:48 -6.05 -3.76 -524.693251 2 1 -0.2283 iter: 17 01:35:49 -6.39 -3.97 -524.693219 2 1 -0.2336 iter: 18 01:36:50 -6.84 -4.08 -524.693487 2 1 -0.2302 iter: 19 01:37:50 -7.06 -4.23 -524.693398 2 1 -0.2249 iter: 20 01:38:51 -6.73 -4.34 -524.693655 2 1 -0.2163 iter: 21 01:39:51 -6.57 -4.43 -524.693829 2 1 -0.2070 iter: 22 01:40:52 -6.50 -4.54 -524.693932 2 1 -0.1943 iter: 23 01:41:52 -6.65 -4.43 -524.694067 2 1 -0.2010 iter: 24 01:42:53 -6.70 -4.11 -524.694205 2 1 -0.1940 iter: 25 01:43:54 -6.89 -4.55 -524.694131 2 1 -0.1861 iter: 26 01:44:54 -6.88 -4.63 -524.694259 2 1 -0.1823 iter: 27 01:45:55 -7.03 -4.83 -524.694327 2 1 -0.1782 iter: 28 01:46:56 -7.07 -4.74 -524.694466 2 1 -0.1732 iter: 29 01:47:55 -6.89 -4.98 -524.694647 2 1 -0.1667 iter: 30 01:48:50 -6.93 -4.98 -524.694734 2 1 -0.1640 iter: 31 01:49:51 -7.22 -5.02 -524.694717 2 1 -0.1635 iter: 32 01:50:52 -7.64 -5.09 -524.694707 2 1 -0.1638 Converged after 32 iterations. Dipole moment: (-56.855331, -54.486308, -0.331215) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.181666) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000945) 1 O ( 0.000000, 0.000000, 0.023363) 2 O ( 0.000000, 0.000000, -0.009683) 3 O ( 0.000000, 0.000000, -0.009718) 4 O ( 0.000000, 0.000000, -0.000250) 5 O ( 0.000000, 0.000000, 0.001865) 6 O ( 0.000000, 0.000000, -0.001885) 7 O ( 0.000000, 0.000000, -0.001821) 8 O ( 0.000000, 0.000000, 0.012812) 9 O ( 0.000000, 0.000000, -0.000777) 10 O ( 0.000000, 0.000000, 0.001814) 11 O ( 0.000000, 0.000000, 0.002099) 12 O ( 0.000000, 0.000000, -0.245366) 13 O ( 0.000000, 0.000000, -0.010830) 14 O ( 0.000000, 0.000000, 0.002570) 15 O ( 0.000000, 0.000000, 0.022854) 16 O ( 0.000000, 0.000000, -0.009274) 17 O ( 0.000000, 0.000000, -0.009308) 18 O ( 0.000000, 0.000000, 0.001123) 19 O ( 0.000000, 0.000000, -0.002952) 20 O ( 0.000000, 0.000000, -0.001491) 21 O ( 0.000000, 0.000000, -0.001417) 22 O ( 0.000000, 0.000000, 0.016090) 23 O ( 0.000000, 0.000000, 0.007917) 24 O ( 0.000000, 0.000000, 0.001721) 25 O ( 0.000000, 0.000000, 0.002067) 26 O ( 0.000000, 0.000000, -0.110747) 27 O ( 0.000000, 0.000000, -0.004385) 28 O ( 0.000000, 0.000000, -0.004578) 29 O ( 0.000000, 0.000000, -0.000723) 30 O ( 0.000000, 0.000000, 0.023627) 31 O ( 0.000000, 0.000000, -0.009649) 32 O ( 0.000000, 0.000000, -0.009674) 33 O ( 0.000000, 0.000000, -0.003085) 34 O ( 0.000000, 0.000000, 0.001375) 35 O ( 0.000000, 0.000000, -0.001212) 36 O ( 0.000000, 0.000000, -0.001143) 37 O ( 0.000000, 0.000000, 0.014146) 38 O ( 0.000000, 0.000000, -0.005240) 39 O ( 0.000000, 0.000000, -0.004239) 40 O ( 0.000000, 0.000000, -0.003901) 41 O ( 0.000000, 0.000000, -0.215254) 42 O ( 0.000000, 0.000000, -0.003981) 43 O ( 0.000000, 0.000000, -0.003381) 44 O ( 0.000000, 0.000000, 0.135574) 45 O ( 0.000000, 0.000000, 0.135831) 46 O ( 0.000000, 0.000000, 0.137364) 47 Ru ( 0.000000, 0.000000, -0.152356) 48 Ru ( 0.000000, 0.000000, 0.543004) 49 Ru ( 0.000000, 0.000000, -0.073892) 50 Ru ( 0.000000, 0.000000, 0.017655) 51 Ru ( 0.000000, 0.000000, -0.070961) 52 Ru ( 0.000000, 0.000000, 0.000910) 53 Ru ( 0.000000, 0.000000, 0.045895) 54 Ru ( 0.000000, 0.000000, -0.820619) 55 Ru ( 0.000000, 0.000000, -0.135309) 56 Ru ( 0.000000, 0.000000, 0.565085) 57 Ru ( 0.000000, 0.000000, -0.089602) 58 Ru ( 0.000000, 0.000000, 0.018426) 59 Ru ( 0.000000, 0.000000, 0.149711) 60 Ru ( 0.000000, 0.000000, 0.071244) 61 Ru ( 0.000000, 0.000000, -0.033334) 62 Ru ( 0.000000, 0.000000, -0.704358) 63 Ru ( 0.000000, 0.000000, -0.141152) 64 Ru ( 0.000000, 0.000000, 0.559403) 65 Ru ( 0.000000, 0.000000, -0.096753) 66 Ru ( 0.000000, 0.000000, 0.041187) 67 Ru ( 0.000000, 0.000000, -0.098979) 68 Ru ( 0.000000, 0.000000, 0.075918) 69 Ru ( 0.000000, 0.000000, -0.237977) 70 O ( 0.000000, 0.000000, -0.051602) 71 O ( 0.000000, 0.000000, 0.020234) 72 O ( 0.000000, 0.000000, -0.010769) 73 Ni ( 0.000000, 0.000000, 0.672971) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.702369 Potential: -559.227190 External: +0.000000 XC: -386.847465 Entropy (-ST): -1.692200 Local: +23.523680 -------------------------- Free energy: -525.540807 Extrapolated: -524.694707 Dipole-layer corrected work functions: 5.653836, 6.658713 eV Spin contamination: 3.750531 electrons Fermi level: -6.15627 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.20277 0.20473 -6.22765 0.22375 0 341 -6.16192 0.17137 -6.19012 0.19461 0 342 -6.12294 0.13914 -6.16381 0.17295 0 343 -6.11483 0.13261 -6.10470 0.12461 1 340 -6.24828 0.23835 -6.27696 0.25658 1 341 -6.17236 0.18005 -6.19631 0.19959 1 342 -6.15351 0.16436 -6.15812 0.16820 1 343 -6.12079 0.13741 -6.08789 0.11180 Gap: 0.004 eV Transition (v -> c): (s=1, k=2, n=342, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00141 0.00308 -0.34691 1 O -0.00141 0.01684 0.42694 2 O -0.47036 0.00219 -0.66881 3 O 0.46955 0.00224 -0.66918 4 O -0.01073 0.04000 0.00378 5 O 0.01743 0.08051 0.47835 6 O -0.03950 0.00250 -0.01837 7 O 0.04239 0.00190 -0.00692 8 O 0.00647 0.10526 -0.08279 9 O -0.00304 0.01088 0.01865 10 O -0.01280 0.03534 -0.01285 11 O 0.00376 0.02954 -0.01555 12 O 0.00216 0.18532 0.26077 13 O 0.00090 -0.13460 0.01869 14 O 0.00153 -0.00137 -0.31923 15 O -0.00128 -0.01994 0.43136 16 O -0.47591 -0.00234 -0.66944 17 O 0.47516 -0.00235 -0.66998 18 O -0.00776 -0.04120 -0.00286 19 O 0.01631 -0.01288 0.19826 20 O -0.03714 0.00524 -0.05600 21 O 0.04072 0.00738 -0.04245 22 O -0.00261 -0.01242 0.00049 23 O -0.00304 0.01819 0.10739 24 O -0.03086 -0.03960 0.02630 25 O 0.00944 -0.03047 0.01976 26 O -0.00908 -0.00551 -0.25101 27 O -0.04603 0.11965 0.15312 28 O 0.06382 0.12944 0.21717 29 O 0.00154 -0.00473 -0.35225 30 O -0.00220 0.00459 0.44617 31 O -0.46957 0.00041 -0.67088 32 O 0.46888 0.00040 -0.67145 33 O -0.01499 -0.01684 0.01309 34 O 0.01827 -0.08012 0.46214 35 O -0.03682 -0.01247 -0.05972 36 O 0.04032 -0.01398 -0.04613 37 O 0.01444 -0.14832 -0.03698 38 O -0.00144 -0.03543 -0.49995 39 O 0.02316 0.00330 0.05616 40 O -0.03848 0.00081 0.08434 41 O -0.00536 -0.17243 0.25385 42 O 0.04720 -0.04393 0.08173 43 O -0.02565 -0.03156 0.11382 44 O -0.00039 0.00140 1.49310 45 O -0.00040 -0.00057 1.49065 46 O -0.00010 0.00175 1.48915 47 Ru 0.00057 -0.00238 1.65721 48 Ru 0.00212 -0.00366 -2.42141 49 Ru 0.00543 -0.08356 0.40841 50 Ru -0.01011 -0.06980 -0.36099 51 Ru -0.00420 0.08607 -0.08504 52 Ru -0.00656 0.00464 -0.04498 53 Ru 0.01050 0.12529 0.24637 54 Ru 0.00541 0.21659 -0.00559 55 Ru 0.00066 0.00162 1.64620 56 Ru 0.00215 0.01064 -2.43687 57 Ru 0.00488 0.07624 0.42523 58 Ru -0.01110 0.08241 -0.34885 59 Ru -0.00716 -0.00399 0.09275 60 Ru -0.00764 -0.07420 -0.23653 61 Ru 0.00713 -0.11785 0.11465 62 Ru 0.01169 -0.18671 0.29655 63 Ru 0.00058 0.00028 1.66620 64 Ru 0.00208 -0.01037 -2.43245 65 Ru 0.00898 0.00335 0.54470 66 Ru -0.01152 -0.01044 -0.36905 67 Ru -0.00592 -0.09428 -0.09305 68 Ru -0.00522 0.07950 -0.27172 69 Ru 0.02186 -0.05733 -1.15417 70 O 0.01297 -0.06430 0.04005 71 O -0.01361 0.15710 0.23463 72 O 0.01337 -0.14096 0.01253 73 Ni 0.01882 0.00936 -0.02218 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202434 -0.009465 20.179474 ( 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 -0.004653 0.011174 23.343006 ( 0.0000, 0.0000, 0.0000) 9 O 3.199847 0.001105 22.712727 ( 0.0000, 0.0000, 0.0000) 10 O 1.248334 1.553752 21.414316 ( 0.0000, 0.0000, 0.0000) 11 O 5.156044 1.554428 21.411429 ( 0.0000, 0.0000, 0.0000) 12 O -0.010018 0.069427 25.808101 ( 0.0000, 0.0000, 0.0000) 13 O 4.412663 1.548072 24.619783 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.202039 3.115177 20.180101 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003999 3.107381 23.356802 ( 0.0000, 0.0000, 0.0000) 23 O 3.199536 3.110255 22.722518 ( 0.0000, 0.0000, 0.0000) 24 O 1.245934 4.659207 21.417065 ( 0.0000, 0.0000, 0.0000) 25 O 5.158238 4.658640 21.413760 ( 0.0000, 0.0000, 0.0000) 26 O -0.007132 3.106366 25.794005 ( 0.0000, 0.0000, 0.0000) 27 O 4.410307 4.670018 24.679452 ( 0.0000, 0.0000, 0.0000) 28 O 1.965813 4.669235 24.668095 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.203904 6.216499 20.180333 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005454 6.196913 23.346419 ( 0.0000, 0.0000, 0.0000) 38 O 3.200925 6.214809 22.715548 ( 0.0000, 0.0000, 0.0000) 39 O 1.257976 7.769479 21.415420 ( 0.0000, 0.0000, 0.0000) 40 O 5.147551 7.770280 21.414608 ( 0.0000, 0.0000, 0.0000) 41 O -0.005960 6.148738 25.808368 ( 0.0000, 0.0000, 0.0000) 42 O 4.402044 7.765884 24.689558 ( 0.0000, 0.0000, 0.0000) 43 O 1.974175 7.766788 24.677917 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004674 -0.009270 21.440987 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203171 1.550356 21.454085 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186080 -0.031304 24.868080 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011096 1.503902 24.684781 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004465 3.106686 21.411113 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203229 4.644793 21.458379 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.186074 3.096928 24.838651 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.010095 4.694601 24.701488 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004507 6.221738 21.439424 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203671 7.789918 21.458531 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.188634 6.229135 24.563318 ( 0.0000, 0.0000, 0.0000) 70 O 3.185856 3.080490 26.538037 ( 0.0000, 0.0000, 0.0000) 71 O 3.185120 0.054578 26.556296 ( 0.0000, 0.0000, 0.0000) 72 O 1.959964 1.547235 24.612997 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009815 7.776441 24.607511 ( 0.0000, 0.0000, 2.8000) 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 01:53:20 -2.02 +inf -524.924156 3 1 -0.1682 iter: 2 01:54:21 -2.21 -2.52 -541.441747 4 1 +0.7435 iter: 3 01:55:22 -2.36 -1.48 -524.649467 4 1 +0.2471 iter: 4 01:56:23 -3.05 -2.80 -524.746983 3 1 +0.1157 iter: 5 01:57:23 -3.50 -2.99 -524.760352 3 1 -0.0314 iter: 6 01:58:24 -3.94 -3.02 -524.756116 3 1 -0.0012 iter: 7 01:59:25 -4.33 -3.27 -524.755486 3 1 -0.0102 iter: 8 02:00:26 -4.72 -3.45 -524.755629 3 1 -0.0206 iter: 9 02:01:26 -4.96 -3.54 -524.755420 2 1 -0.0223 iter: 10 02:02:27 -5.26 -3.57 -524.754777 3 1 -0.0044 iter: 11 02:03:28 -5.51 -3.49 -524.756348 3 1 -0.0131 iter: 12 02:04:26 -5.43 -3.61 -524.754856 3 1 +0.0028 iter: 13 02:05:22 -5.34 -3.88 -524.756398 2 1 +0.0267 iter: 14 02:06:23 -5.85 -3.60 -524.755469 3 1 +0.0182 iter: 15 02:07:24 -6.14 -4.02 -524.755884 2 1 +0.0227 iter: 16 02:08:25 -6.58 -4.21 -524.755802 2 1 +0.0261 iter: 17 02:09:26 -6.60 -4.23 -524.756323 2 1 +0.0296 iter: 18 02:10:27 -6.76 -4.11 -524.755990 2 1 +0.0322 iter: 19 02:11:28 -6.75 -4.35 -524.756273 2 1 +0.0406 iter: 20 02:12:30 -6.65 -4.46 -524.756319 2 1 +0.0437 iter: 21 02:13:31 -6.86 -4.37 -524.756459 2 1 +0.0493 iter: 22 02:14:32 -6.91 -4.63 -524.756452 2 1 +0.0566 iter: 23 02:15:34 -7.07 -4.52 -524.756649 2 1 +0.0572 iter: 24 02:16:35 -7.11 -4.71 -524.756670 2 1 +0.0626 iter: 25 02:17:36 -7.03 -4.82 -524.756796 2 1 +0.0685 iter: 26 02:18:37 -7.08 -4.58 -524.756880 2 1 +0.0716 iter: 27 02:19:38 -7.19 -4.89 -524.757010 2 1 +0.0761 iter: 28 02:20:39 -7.19 -4.94 -524.757060 2 1 +0.0795 iter: 29 02:21:40 -6.99 -4.96 -524.757319 2 1 +0.0872 iter: 30 02:22:35 -7.02 -5.10 -524.757318 2 1 +0.0895 iter: 31 02:23:36 -7.14 -5.22 -524.757366 2 1 +0.0917 iter: 32 02:24:36 -7.40 -5.14 -524.757425 2 1 +0.0933 Converged after 32 iterations. Dipole moment: (-56.874028, -55.577324, -0.331531) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.076730) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000654) 1 O ( 0.000000, 0.000000, 0.023693) 2 O ( 0.000000, 0.000000, -0.009638) 3 O ( 0.000000, 0.000000, -0.009670) 4 O ( 0.000000, 0.000000, -0.000545) 5 O ( 0.000000, 0.000000, 0.001460) 6 O ( 0.000000, 0.000000, -0.001769) 7 O ( 0.000000, 0.000000, -0.001706) 8 O ( 0.000000, 0.000000, 0.017663) 9 O ( 0.000000, 0.000000, 0.001663) 10 O ( 0.000000, 0.000000, 0.001712) 11 O ( 0.000000, 0.000000, 0.001971) 12 O ( 0.000000, 0.000000, -0.245548) 13 O ( 0.000000, 0.000000, -0.008726) 14 O ( 0.000000, 0.000000, 0.002593) 15 O ( 0.000000, 0.000000, 0.023221) 16 O ( 0.000000, 0.000000, -0.009404) 17 O ( 0.000000, 0.000000, -0.009437) 18 O ( 0.000000, 0.000000, 0.000851) 19 O ( 0.000000, 0.000000, -0.003134) 20 O ( 0.000000, 0.000000, -0.001401) 21 O ( 0.000000, 0.000000, -0.001333) 22 O ( 0.000000, 0.000000, 0.017926) 23 O ( 0.000000, 0.000000, 0.009758) 24 O ( 0.000000, 0.000000, 0.001716) 25 O ( 0.000000, 0.000000, 0.002010) 26 O ( 0.000000, 0.000000, -0.101330) 27 O ( 0.000000, 0.000000, 0.002282) 28 O ( 0.000000, 0.000000, 0.002148) 29 O ( 0.000000, 0.000000, -0.000718) 30 O ( 0.000000, 0.000000, 0.023923) 31 O ( 0.000000, 0.000000, -0.009730) 32 O ( 0.000000, 0.000000, -0.009755) 33 O ( 0.000000, 0.000000, -0.003580) 34 O ( 0.000000, 0.000000, 0.001019) 35 O ( 0.000000, 0.000000, -0.001185) 36 O ( 0.000000, 0.000000, -0.001119) 37 O ( 0.000000, 0.000000, 0.018148) 38 O ( 0.000000, 0.000000, -0.002919) 39 O ( 0.000000, 0.000000, -0.003997) 40 O ( 0.000000, 0.000000, -0.003696) 41 O ( 0.000000, 0.000000, -0.208841) 42 O ( 0.000000, 0.000000, 0.005120) 43 O ( 0.000000, 0.000000, 0.005558) 44 O ( 0.000000, 0.000000, 0.135445) 45 O ( 0.000000, 0.000000, 0.135988) 46 O ( 0.000000, 0.000000, 0.137002) 47 Ru ( 0.000000, 0.000000, -0.151354) 48 Ru ( 0.000000, 0.000000, 0.544482) 49 Ru ( 0.000000, 0.000000, -0.071638) 50 Ru ( 0.000000, 0.000000, 0.018273) 51 Ru ( 0.000000, 0.000000, -0.068093) 52 Ru ( 0.000000, 0.000000, 0.017991) 53 Ru ( 0.000000, 0.000000, 0.021202) 54 Ru ( 0.000000, 0.000000, -0.789224) 55 Ru ( 0.000000, 0.000000, -0.134771) 56 Ru ( 0.000000, 0.000000, 0.565073) 57 Ru ( 0.000000, 0.000000, -0.086823) 58 Ru ( 0.000000, 0.000000, 0.017532) 59 Ru ( 0.000000, 0.000000, 0.148660) 60 Ru ( 0.000000, 0.000000, 0.052803) 61 Ru ( 0.000000, 0.000000, -0.057927) 62 Ru ( 0.000000, 0.000000, -0.678673) 63 Ru ( 0.000000, 0.000000, -0.144541) 64 Ru ( 0.000000, 0.000000, 0.558269) 65 Ru ( 0.000000, 0.000000, -0.093404) 66 Ru ( 0.000000, 0.000000, 0.040976) 67 Ru ( 0.000000, 0.000000, -0.087933) 68 Ru ( 0.000000, 0.000000, 0.056728) 69 Ru ( 0.000000, 0.000000, -0.078141) 70 O ( 0.000000, 0.000000, -0.064859) 71 O ( 0.000000, 0.000000, 0.007986) 72 O ( 0.000000, 0.000000, -0.008681) 73 Ni ( 0.000000, 0.000000, 0.707037) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +400.999272 Potential: -561.235293 External: +0.000000 XC: -387.189168 Entropy (-ST): -1.691008 Local: +23.513268 -------------------------- Free energy: -525.602929 Extrapolated: -524.757425 Dipole-layer corrected work functions: 5.653921, 6.659759 eV Spin contamination: 3.671404 electrons Fermi level: -6.15684 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.20639 0.20713 -6.22683 0.22272 0 341 -6.17478 0.18158 -6.16883 0.17665 0 342 -6.12941 0.14395 -6.16326 0.17202 0 343 -6.11734 0.13417 -6.10363 0.12335 1 340 -6.25324 0.24131 -6.25379 0.24167 1 341 -6.17333 0.18038 -6.17458 0.18141 1 342 -6.16482 0.17332 -6.15872 0.16823 1 343 -6.13172 0.14584 -6.08825 0.11165 No gap Forces in eV/Ang: 0 O 0.00134 0.00433 -0.34758 1 O -0.00129 0.01587 0.42896 2 O -0.47072 0.00223 -0.66878 3 O 0.46995 0.00226 -0.66914 4 O -0.00900 0.07712 -0.02479 5 O 0.01667 0.07118 0.48442 6 O -0.03882 0.00251 -0.01719 7 O 0.04161 0.00200 -0.00631 8 O -0.00214 0.08725 -0.05681 9 O -0.00255 -0.00651 0.04222 10 O -0.00721 0.03460 -0.01424 11 O -0.00178 0.02758 -0.01704 12 O -0.01260 0.07839 0.16391 13 O -0.00085 -0.12795 0.01813 14 O 0.00150 -0.00214 -0.31679 15 O -0.00121 -0.01905 0.43333 16 O -0.47582 -0.00228 -0.66958 17 O 0.47509 -0.00228 -0.67010 18 O -0.00665 -0.07390 -0.03197 19 O 0.01596 -0.01091 0.20243 20 O -0.03668 0.00691 -0.05464 21 O 0.04010 0.00885 -0.04170 22 O -0.00196 -0.00810 0.00141 23 O -0.00320 0.01906 0.10740 24 O -0.01957 -0.03797 0.00899 25 O 0.00186 -0.02920 0.00486 26 O 0.00532 -0.00791 -0.22344 27 O -0.07830 0.08365 0.03696 28 O 0.09520 0.08329 0.09135 29 O 0.00146 -0.00501 -0.35333 30 O -0.00201 0.00491 0.43839 31 O -0.46888 0.00031 -0.67082 32 O 0.46822 0.00030 -0.67137 33 O -0.01368 -0.01734 -0.01497 34 O 0.01747 -0.07224 0.47148 35 O -0.03703 -0.01428 -0.05704 36 O 0.04037 -0.01570 -0.04436 37 O 0.00672 -0.14988 0.00224 38 O -0.00069 -0.04150 -0.76988 39 O -0.00853 0.00286 0.04251 40 O -0.01073 0.00129 0.06553 41 O -0.01154 -0.04915 0.19009 42 O 0.05311 -0.06309 0.02337 43 O -0.04070 -0.05757 0.03715 44 O -0.00036 0.00173 1.49311 45 O -0.00039 -0.00084 1.49049 46 O -0.00009 0.00190 1.48908 47 Ru 0.00054 -0.00224 1.65836 48 Ru 0.00201 -0.00379 -2.42244 49 Ru 0.00491 -0.08057 0.39411 50 Ru -0.00990 -0.06577 -0.36120 51 Ru -0.00440 0.08896 -0.12332 52 Ru -0.00660 0.01023 -0.01937 53 Ru 0.00823 0.13982 0.21383 54 Ru 0.00405 0.24923 -0.02651 55 Ru 0.00065 0.00160 1.64679 56 Ru 0.00205 0.01107 -2.43376 57 Ru 0.00459 0.07273 0.41375 58 Ru -0.01076 0.07689 -0.34808 59 Ru -0.00701 -0.00431 0.09082 60 Ru -0.00749 -0.08744 -0.26143 61 Ru 0.00749 -0.08145 0.09958 62 Ru 0.01118 -0.16842 0.28423 63 Ru 0.00056 0.00015 1.66695 64 Ru 0.00196 -0.01074 -2.42935 65 Ru 0.00816 0.00231 0.53840 66 Ru -0.01084 -0.00962 -0.36969 67 Ru -0.00706 -0.09658 -0.11230 68 Ru -0.00631 0.08661 -0.28514 69 Ru 0.02713 -0.05757 -0.43213 70 O 0.01784 -0.07402 0.06268 71 O -0.01261 0.14010 0.23004 72 O 0.02440 -0.13071 0.01488 73 Ni 0.01523 0.01072 0.12131 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202095 -0.008332 20.178874 ( 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 -0.004601 0.016598 23.339515 ( 0.0000, 0.0000, 0.0000) 9 O 3.199741 0.001286 22.712658 ( 0.0000, 0.0000, 0.0000) 10 O 1.248024 1.555066 21.413708 ( 0.0000, 0.0000, 0.0000) 11 O 5.156011 1.555532 21.410730 ( 0.0000, 0.0000, 0.0000) 12 O -0.010369 0.078032 25.816711 ( 0.0000, 0.0000, 0.0000) 13 O 4.412721 1.543888 24.620598 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.201787 3.114032 20.179179 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004037 3.106981 23.357067 ( 0.0000, 0.0000, 0.0000) 23 O 3.199393 3.111051 22.725901 ( 0.0000, 0.0000, 0.0000) 24 O 1.244995 4.657670 21.417585 ( 0.0000, 0.0000, 0.0000) 25 O 5.158486 4.657397 21.414081 ( 0.0000, 0.0000, 0.0000) 26 O -0.007205 3.106135 25.785516 ( 0.0000, 0.0000, 0.0000) 27 O 4.408125 4.673974 24.685760 ( 0.0000, 0.0000, 0.0000) 28 O 1.968614 4.672997 24.675842 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.203358 6.215974 20.180293 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005102 6.189899 23.344723 ( 0.0000, 0.0000, 0.0000) 38 O 3.200900 6.213489 22.694269 ( 0.0000, 0.0000, 0.0000) 39 O 1.258501 7.769639 21.416725 ( 0.0000, 0.0000, 0.0000) 40 O 5.146417 7.770359 21.416740 ( 0.0000, 0.0000, 0.0000) 41 O -0.006371 6.141278 25.817926 ( 0.0000, 0.0000, 0.0000) 42 O 4.402818 7.763623 24.693836 ( 0.0000, 0.0000, 0.0000) 43 O 1.974047 7.765009 24.682886 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004491 -0.007661 21.440298 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202917 1.550475 21.453374 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186444 -0.030782 24.876882 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010851 1.503367 24.685069 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004185 3.106506 21.413665 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202896 4.640543 21.451848 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.186351 3.093828 24.841431 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.009624 4.695985 24.711538 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004277 6.219805 21.438779 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203410 7.794263 21.451259 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.189515 6.229575 24.523331 ( 0.0000, 0.0000, 0.0000) 70 O 3.186380 3.078169 26.540477 ( 0.0000, 0.0000, 0.0000) 71 O 3.184682 0.060079 26.564301 ( 0.0000, 0.0000, 0.0000) 72 O 1.960538 1.543005 24.613611 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009126 7.777372 24.603038 ( 0.0000, 0.0000, 2.8000) 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 02:27:05 -1.92 +inf -524.835363 3 1 +0.2843 iter: 2 02:28:06 -2.74 -2.91 -525.397216 3 1 +0.4568 iter: 3 02:29:07 -3.16 -2.19 -524.916398 3 1 +0.1683 iter: 4 02:30:08 -3.73 -2.58 -524.810423 3 1 +0.2431 iter: 5 02:31:08 -4.31 -3.25 -524.816337 3 1 +0.1989 iter: 6 02:32:09 -4.53 -3.02 -524.807240 3 1 +0.2418 iter: 7 02:33:10 -4.83 -3.28 -524.804930 3 1 +0.2412 iter: 8 02:34:11 -5.34 -3.24 -524.804863 3 1 +0.2381 iter: 9 02:35:12 -5.21 -3.52 -524.803689 3 1 +0.2381 iter: 10 02:36:13 -5.23 -3.66 -524.803796 2 1 +0.2568 iter: 11 02:37:14 -5.45 -3.59 -524.804892 2 1 +0.2521 iter: 12 02:38:14 -5.46 -3.63 -524.805419 3 1 +0.2754 iter: 13 02:39:15 -5.69 -3.67 -524.803549 3 1 +0.2666 iter: 14 02:40:15 -5.88 -3.84 -524.804732 3 1 +0.2801 iter: 15 02:41:11 -6.27 -4.15 -524.804749 2 1 +0.2840 iter: 16 02:42:10 -6.63 -4.14 -524.804576 2 1 +0.2890 iter: 17 02:43:11 -6.86 -4.22 -524.804918 2 1 +0.2916 iter: 18 02:44:11 -6.67 -4.15 -524.804814 2 1 +0.3004 iter: 19 02:45:12 -6.44 -4.33 -524.804366 2 1 +0.3006 iter: 20 02:46:13 -6.62 -4.12 -524.804687 2 1 +0.3083 iter: 21 02:47:14 -6.87 -4.57 -524.804797 2 1 +0.3136 iter: 22 02:48:14 -6.94 -4.71 -524.804668 2 1 +0.3194 iter: 23 02:49:15 -7.39 -4.47 -524.804833 2 1 +0.3200 iter: 24 02:50:16 -7.50 -4.83 -524.804818 2 1 +0.3235 Converged after 24 iterations. Dipole moment: (-56.871388, -56.972365, -0.330782) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.301512) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000413) 1 O ( 0.000000, 0.000000, 0.023888) 2 O ( 0.000000, 0.000000, -0.009622) 3 O ( 0.000000, 0.000000, -0.009652) 4 O ( 0.000000, 0.000000, -0.000300) 5 O ( 0.000000, 0.000000, 0.001082) 6 O ( 0.000000, 0.000000, -0.001688) 7 O ( 0.000000, 0.000000, -0.001629) 8 O ( 0.000000, 0.000000, 0.023138) 9 O ( 0.000000, 0.000000, 0.003388) 10 O ( 0.000000, 0.000000, 0.001740) 11 O ( 0.000000, 0.000000, 0.001986) 12 O ( 0.000000, 0.000000, -0.246338) 13 O ( 0.000000, 0.000000, -0.007279) 14 O ( 0.000000, 0.000000, 0.002579) 15 O ( 0.000000, 0.000000, 0.023483) 16 O ( 0.000000, 0.000000, -0.009519) 17 O ( 0.000000, 0.000000, -0.009550) 18 O ( 0.000000, 0.000000, 0.000980) 19 O ( 0.000000, 0.000000, -0.003240) 20 O ( 0.000000, 0.000000, -0.001343) 21 O ( 0.000000, 0.000000, -0.001283) 22 O ( 0.000000, 0.000000, 0.019355) 23 O ( 0.000000, 0.000000, 0.011145) 24 O ( 0.000000, 0.000000, 0.001727) 25 O ( 0.000000, 0.000000, 0.001978) 26 O ( 0.000000, 0.000000, -0.091116) 27 O ( 0.000000, 0.000000, 0.005989) 28 O ( 0.000000, 0.000000, 0.005892) 29 O ( 0.000000, 0.000000, -0.000688) 30 O ( 0.000000, 0.000000, 0.024188) 31 O ( 0.000000, 0.000000, -0.009773) 32 O ( 0.000000, 0.000000, -0.009796) 33 O ( 0.000000, 0.000000, -0.003495) 34 O ( 0.000000, 0.000000, 0.000740) 35 O ( 0.000000, 0.000000, -0.001176) 36 O ( 0.000000, 0.000000, -0.001113) 37 O ( 0.000000, 0.000000, 0.022856) 38 O ( 0.000000, 0.000000, -0.001187) 39 O ( 0.000000, 0.000000, -0.003649) 40 O ( 0.000000, 0.000000, -0.003385) 41 O ( 0.000000, 0.000000, -0.202781) 42 O ( 0.000000, 0.000000, 0.009957) 43 O ( 0.000000, 0.000000, 0.010347) 44 O ( 0.000000, 0.000000, 0.135838) 45 O ( 0.000000, 0.000000, 0.136604) 46 O ( 0.000000, 0.000000, 0.136988) 47 Ru ( 0.000000, 0.000000, -0.150451) 48 Ru ( 0.000000, 0.000000, 0.548019) 49 Ru ( 0.000000, 0.000000, -0.070222) 50 Ru ( 0.000000, 0.000000, 0.018059) 51 Ru ( 0.000000, 0.000000, -0.062879) 52 Ru ( 0.000000, 0.000000, 0.033257) 53 Ru ( 0.000000, 0.000000, 0.007052) 54 Ru ( 0.000000, 0.000000, -0.764576) 55 Ru ( 0.000000, 0.000000, -0.134688) 56 Ru ( 0.000000, 0.000000, 0.566451) 57 Ru ( 0.000000, 0.000000, -0.085104) 58 Ru ( 0.000000, 0.000000, 0.016315) 59 Ru ( 0.000000, 0.000000, 0.150264) 60 Ru ( 0.000000, 0.000000, 0.042304) 61 Ru ( 0.000000, 0.000000, -0.073844) 62 Ru ( 0.000000, 0.000000, -0.652403) 63 Ru ( 0.000000, 0.000000, -0.146977) 64 Ru ( 0.000000, 0.000000, 0.558583) 65 Ru ( 0.000000, 0.000000, -0.090791) 66 Ru ( 0.000000, 0.000000, 0.040902) 67 Ru ( 0.000000, 0.000000, -0.076595) 68 Ru ( 0.000000, 0.000000, 0.044244) 69 Ru ( 0.000000, 0.000000, 0.012215) 70 O ( 0.000000, 0.000000, -0.073187) 71 O ( 0.000000, 0.000000, 0.001013) 72 O ( 0.000000, 0.000000, -0.007233) 73 Ni ( 0.000000, 0.000000, 0.742441) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +403.050289 Potential: -563.041594 External: +0.000000 XC: -387.481497 Entropy (-ST): -1.688228 Local: +23.512098 -------------------------- Free energy: -525.648932 Extrapolated: -524.804818 Dipole-layer corrected work functions: 5.654303, 6.657868 eV Spin contamination: 3.532115 electrons Fermi level: -6.15609 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21005 0.21058 -6.22653 0.22305 0 341 -6.18663 0.19192 -6.16235 0.17188 0 342 -6.13419 0.14850 -6.14249 0.15535 0 343 -6.11900 0.13611 -6.09959 0.12080 1 340 -6.25618 0.24375 -6.22465 0.22167 1 341 -6.17406 0.18161 -6.15906 0.16914 1 342 -6.16925 0.17762 -6.15566 0.16632 1 343 -6.14266 0.15550 -6.08647 0.11089 No gap Forces in eV/Ang: 0 O 0.00127 0.00561 -0.34848 1 O -0.00115 0.01336 0.43126 2 O -0.47124 0.00209 -0.66974 3 O 0.47050 0.00210 -0.67008 4 O -0.00519 0.11708 -0.06223 5 O 0.01600 0.06212 0.48476 6 O -0.03643 0.00263 -0.01945 7 O 0.03902 0.00218 -0.00909 8 O -0.01005 0.09016 -0.01885 9 O -0.00272 -0.02303 0.04999 10 O 0.00064 0.03215 -0.01329 11 O -0.00901 0.02387 -0.01553 12 O -0.03154 0.03538 0.11833 13 O -0.00311 -0.10195 0.02787 14 O 0.00148 -0.00252 -0.31374 15 O -0.00115 -0.01667 0.43538 16 O -0.47593 -0.00226 -0.67060 17 O 0.47523 -0.00224 -0.67108 18 O -0.00326 -0.10880 -0.07642 19 O 0.01569 -0.00920 0.21033 20 O -0.03688 0.00770 -0.05329 21 O 0.04002 0.00944 -0.04100 22 O -0.00132 0.00097 0.00617 23 O -0.00377 0.01863 0.09660 24 O -0.00402 -0.03578 -0.01599 25 O -0.00733 -0.02897 -0.01671 26 O 0.02047 -0.00496 -0.14623 27 O -0.07978 0.04553 -0.04097 28 O 0.09627 0.06084 -0.00622 29 O 0.00139 -0.00532 -0.35460 30 O -0.00175 0.00548 0.42849 31 O -0.46840 0.00040 -0.67161 32 O 0.46779 0.00039 -0.67213 33 O -0.01072 -0.01561 -0.05814 34 O 0.01661 -0.06366 0.47749 35 O -0.03823 -0.01528 -0.05432 36 O 0.04124 -0.01658 -0.04248 37 O 0.00863 -0.12938 0.05104 38 O -0.01046 -0.04892 -0.96043 39 O -0.04145 0.00449 0.01911 40 O 0.02027 0.00337 0.03090 41 O -0.03327 -0.01015 0.21814 42 O 0.04760 -0.07183 -0.01047 43 O -0.03724 -0.07940 -0.00811 44 O -0.00032 0.00229 1.49223 45 O -0.00036 -0.00147 1.48937 46 O -0.00010 0.00216 1.48757 47 Ru 0.00050 -0.00229 1.65876 48 Ru 0.00188 -0.00398 -2.42668 49 Ru 0.00419 -0.07152 0.36897 50 Ru -0.00949 -0.05787 -0.36320 51 Ru -0.00494 0.08350 -0.13897 52 Ru -0.00647 0.01190 0.02001 53 Ru 0.00779 0.10210 0.16856 54 Ru 0.00437 0.21332 -0.05102 55 Ru 0.00065 0.00168 1.64638 56 Ru 0.00196 0.01245 -2.43172 57 Ru 0.00418 0.06311 0.39143 58 Ru -0.01013 0.06788 -0.34935 59 Ru -0.00648 -0.00676 0.08000 60 Ru -0.00815 -0.10275 -0.25527 61 Ru 0.00864 -0.02684 0.06796 62 Ru 0.01074 -0.10038 0.22292 63 Ru 0.00053 0.00016 1.66682 64 Ru 0.00183 -0.01195 -2.42731 65 Ru 0.00685 0.00048 0.52234 66 Ru -0.00969 -0.00956 -0.37518 67 Ru -0.00824 -0.08998 -0.10000 68 Ru -0.00893 0.08923 -0.25764 69 Ru -0.00542 0.00602 0.16924 70 O 0.02194 -0.07959 0.09342 71 O -0.01112 0.11248 0.23142 72 O 0.03966 -0.09596 0.02721 73 Ni 0.01001 0.01107 0.24025 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201705 -0.005551 20.177186 ( 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 -0.004732 0.024014 23.335600 ( 0.0000, 0.0000, 0.0000) 9 O 3.199590 0.001141 22.713024 ( 0.0000, 0.0000, 0.0000) 10 O 1.247753 1.556864 21.412894 ( 0.0000, 0.0000, 0.0000) 11 O 5.155813 1.556997 21.409799 ( 0.0000, 0.0000, 0.0000) 12 O -0.011285 0.088314 25.827508 ( 0.0000, 0.0000, 0.0000) 13 O 4.412704 1.538366 24.621962 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.201514 3.111364 20.176887 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004084 3.106647 23.357570 ( 0.0000, 0.0000, 0.0000) 23 O 3.199178 3.112145 22.730586 ( 0.0000, 0.0000, 0.0000) 24 O 1.244033 4.655560 21.417753 ( 0.0000, 0.0000, 0.0000) 25 O 5.158620 4.655665 21.414051 ( 0.0000, 0.0000, 0.0000) 26 O -0.006919 3.105859 25.774987 ( 0.0000, 0.0000, 0.0000) 27 O 4.404888 4.678684 24.692260 ( 0.0000, 0.0000, 0.0000) 28 O 1.972746 4.677782 24.684007 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202661 6.215254 20.179227 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004564 6.180715 23.343676 ( 0.0000, 0.0000, 0.0000) 38 O 3.200638 6.211456 22.659191 ( 0.0000, 0.0000, 0.0000) 39 O 1.258434 7.769901 21.418151 ( 0.0000, 0.0000, 0.0000) 40 O 5.145579 7.770518 21.419077 ( 0.0000, 0.0000, 0.0000) 41 O -0.007438 6.132592 25.831724 ( 0.0000, 0.0000, 0.0000) 42 O 4.404114 7.760321 24.698611 ( 0.0000, 0.0000, 0.0000) 43 O 1.973626 7.762038 24.688398 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004223 -0.005084 21.438253 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202561 1.550713 21.453161 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186931 -0.030021 24.888169 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010507 1.503940 24.684760 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003802 3.106189 21.417239 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202420 4.634409 21.442095 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.186767 3.090632 24.844995 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008972 4.697649 24.724453 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003920 6.216800 21.437471 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202983 7.800201 21.440877 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190053 6.230908 24.483356 ( 0.0000, 0.0000, 0.0000) 70 O 3.187243 3.074697 26.544401 ( 0.0000, 0.0000, 0.0000) 71 O 3.184092 0.067205 26.575806 ( 0.0000, 0.0000, 0.0000) 72 O 1.961794 1.537622 24.614761 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.008294 7.778563 24.600934 ( 0.0000, 0.0000, 2.8000) 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 02:52:44 -1.80 +inf -524.886651 3 1 +0.5688 iter: 2 02:53:44 -2.67 -2.86 -524.954075 3 1 +0.5633 iter: 3 02:54:44 -3.05 -2.56 -525.672967 3 1 +0.1412 iter: 4 02:55:37 -3.28 -2.15 -524.848328 3 1 +0.2993 iter: 5 02:56:37 -3.90 -2.81 -524.849752 3 1 +0.4509 iter: 6 02:57:38 -4.25 -3.15 -524.845064 3 1 +0.4783 iter: 7 02:58:38 -4.48 -3.32 -524.847939 3 1 +0.4933 iter: 8 02:59:39 -4.83 -3.18 -524.849808 3 1 +0.4883 iter: 9 03:00:40 -5.06 -3.30 -524.846212 2 1 +0.4972 iter: 10 03:01:41 -4.94 -3.50 -524.845755 3 1 +0.5130 iter: 11 03:02:42 -5.09 -3.52 -524.849385 3 1 +0.5403 iter: 12 03:03:43 -5.38 -3.48 -524.847832 3 1 +0.5304 iter: 13 03:04:44 -5.62 -3.78 -524.847021 2 1 +0.5409 iter: 14 03:05:44 -5.89 -3.77 -524.847995 2 1 +0.5496 iter: 15 03:06:45 -6.10 -4.04 -524.847993 2 1 +0.5562 iter: 16 03:07:45 -6.48 -4.06 -524.847396 2 1 +0.5596 iter: 17 03:08:46 -6.61 -4.08 -524.847888 2 1 +0.5674 iter: 18 03:09:47 -6.31 -4.18 -524.848555 2 1 +0.5681 iter: 19 03:10:47 -6.39 -3.82 -524.847575 2 1 +0.5764 iter: 20 03:11:48 -6.76 -4.32 -524.847789 2 1 +0.5844 iter: 21 03:12:49 -6.67 -4.51 -524.847948 2 1 +0.5921 iter: 22 03:13:49 -6.79 -4.63 -524.847626 2 1 +0.5969 iter: 23 03:14:50 -7.16 -4.56 -524.847865 2 1 +0.6016 iter: 24 03:15:50 -7.31 -4.69 -524.848031 2 1 +0.6038 iter: 25 03:16:50 -7.62 -4.47 -524.847890 2 1 +0.6062 Converged after 25 iterations. Dipole moment: (-56.823420, -58.779084, -0.330221) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.580859) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000163) 1 O ( 0.000000, 0.000000, 0.023987) 2 O ( 0.000000, 0.000000, -0.009541) 3 O ( 0.000000, 0.000000, -0.009568) 4 O ( 0.000000, 0.000000, 0.000188) 5 O ( 0.000000, 0.000000, 0.000647) 6 O ( 0.000000, 0.000000, -0.001615) 7 O ( 0.000000, 0.000000, -0.001561) 8 O ( 0.000000, 0.000000, 0.030991) 9 O ( 0.000000, 0.000000, 0.005009) 10 O ( 0.000000, 0.000000, 0.001822) 11 O ( 0.000000, 0.000000, 0.002058) 12 O ( 0.000000, 0.000000, -0.246176) 13 O ( 0.000000, 0.000000, -0.006036) 14 O ( 0.000000, 0.000000, 0.002411) 15 O ( 0.000000, 0.000000, 0.023680) 16 O ( 0.000000, 0.000000, -0.009540) 17 O ( 0.000000, 0.000000, -0.009569) 18 O ( 0.000000, 0.000000, 0.001264) 19 O ( 0.000000, 0.000000, -0.003324) 20 O ( 0.000000, 0.000000, -0.001291) 21 O ( 0.000000, 0.000000, -0.001241) 22 O ( 0.000000, 0.000000, 0.020627) 23 O ( 0.000000, 0.000000, 0.012384) 24 O ( 0.000000, 0.000000, 0.001670) 25 O ( 0.000000, 0.000000, 0.001867) 26 O ( 0.000000, 0.000000, -0.073871) 27 O ( 0.000000, 0.000000, 0.008369) 28 O ( 0.000000, 0.000000, 0.008324) 29 O ( 0.000000, 0.000000, -0.000595) 30 O ( 0.000000, 0.000000, 0.024425) 31 O ( 0.000000, 0.000000, -0.009687) 32 O ( 0.000000, 0.000000, -0.009707) 33 O ( 0.000000, 0.000000, -0.003028) 34 O ( 0.000000, 0.000000, 0.000426) 35 O ( 0.000000, 0.000000, -0.001169) 36 O ( 0.000000, 0.000000, -0.001110) 37 O ( 0.000000, 0.000000, 0.030110) 38 O ( 0.000000, 0.000000, 0.000076) 39 O ( 0.000000, 0.000000, -0.003028) 40 O ( 0.000000, 0.000000, -0.002814) 41 O ( 0.000000, 0.000000, -0.192408) 42 O ( 0.000000, 0.000000, 0.012901) 43 O ( 0.000000, 0.000000, 0.013250) 44 O ( 0.000000, 0.000000, 0.135805) 45 O ( 0.000000, 0.000000, 0.136790) 46 O ( 0.000000, 0.000000, 0.136248) 47 Ru ( 0.000000, 0.000000, -0.148139) 48 Ru ( 0.000000, 0.000000, 0.550188) 49 Ru ( 0.000000, 0.000000, -0.068943) 50 Ru ( 0.000000, 0.000000, 0.017381) 51 Ru ( 0.000000, 0.000000, -0.053956) 52 Ru ( 0.000000, 0.000000, 0.049330) 53 Ru ( 0.000000, 0.000000, -0.002847) 54 Ru ( 0.000000, 0.000000, -0.729116) 55 Ru ( 0.000000, 0.000000, -0.133959) 56 Ru ( 0.000000, 0.000000, 0.565230) 57 Ru ( 0.000000, 0.000000, -0.083506) 58 Ru ( 0.000000, 0.000000, 0.014886) 59 Ru ( 0.000000, 0.000000, 0.150318) 60 Ru ( 0.000000, 0.000000, 0.036626) 61 Ru ( 0.000000, 0.000000, -0.085906) 62 Ru ( 0.000000, 0.000000, -0.600271) 63 Ru ( 0.000000, 0.000000, -0.147481) 64 Ru ( 0.000000, 0.000000, 0.555926) 65 Ru ( 0.000000, 0.000000, -0.087865) 66 Ru ( 0.000000, 0.000000, 0.041015) 67 Ru ( 0.000000, 0.000000, -0.061956) 68 Ru ( 0.000000, 0.000000, 0.034298) 69 Ru ( 0.000000, 0.000000, 0.070413) 70 O ( 0.000000, 0.000000, -0.078920) 71 O ( 0.000000, 0.000000, -0.004045) 72 O ( 0.000000, 0.000000, -0.005967) 73 Ni ( 0.000000, 0.000000, 0.788827) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +404.382970 Potential: -564.281294 External: +0.000000 XC: -387.621470 Entropy (-ST): -1.684870 Local: +23.514339 -------------------------- Free energy: -525.690325 Extrapolated: -524.847890 Dipole-layer corrected work functions: 5.653981, 6.655843 eV Spin contamination: 3.368235 electrons Fermi level: -6.15491 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21577 0.21587 -6.22592 0.22347 0 341 -6.20254 0.20562 -6.16035 0.17120 0 342 -6.14052 0.15469 -6.11500 0.13384 0 343 -6.12084 0.13854 -6.08544 0.11100 1 340 -6.25910 0.24640 -6.18595 0.19232 1 341 -6.17921 0.18682 -6.15687 0.16830 1 342 -6.17100 0.18005 -6.13978 0.15408 1 343 -6.15599 0.16756 -6.08280 0.10905 No gap Forces in eV/Ang: 0 O 0.00113 0.00704 -0.34858 1 O -0.00103 0.00901 0.43165 2 O -0.47136 0.00207 -0.66969 3 O 0.47066 0.00207 -0.67002 4 O 0.00279 0.15947 -0.10633 5 O 0.01493 0.05205 0.47831 6 O -0.03204 0.00270 -0.02316 7 O 0.03446 0.00236 -0.01350 8 O -0.01087 0.06722 0.05266 9 O -0.00319 -0.04111 0.04944 10 O 0.01474 0.02800 -0.01180 11 O -0.02141 0.01961 -0.01271 12 O -0.00116 0.01345 0.03178 13 O -0.00304 -0.05362 0.03866 14 O 0.00143 -0.00217 -0.30994 15 O -0.00113 -0.01228 0.43555 16 O -0.47563 -0.00227 -0.67045 17 O 0.47495 -0.00223 -0.67088 18 O 0.00457 -0.14611 -0.12963 19 O 0.01511 -0.00861 0.22430 20 O -0.03659 0.00772 -0.05024 21 O 0.03945 0.00912 -0.03890 22 O -0.00053 0.02306 0.01940 23 O -0.00245 0.01645 0.07035 24 O 0.01311 -0.03362 -0.04794 25 O -0.01675 -0.03042 -0.04505 26 O -0.01185 -0.01326 0.01999 27 O -0.04328 0.01871 -0.09351 28 O 0.04116 0.03654 -0.08985 29 O 0.00125 -0.00619 -0.35524 30 O -0.00144 0.00606 0.41407 31 O -0.46727 0.00038 -0.67141 32 O 0.46672 0.00035 -0.67189 33 O -0.00409 -0.01080 -0.12423 34 O 0.01500 -0.05241 0.48187 35 O -0.03921 -0.01561 -0.04890 36 O 0.04190 -0.01670 -0.03836 37 O 0.00208 -0.06848 0.11866 38 O -0.00121 -0.01127 -0.74427 39 O -0.08156 0.00789 -0.01255 40 O 0.06372 0.00704 -0.01572 41 O -0.01152 0.02161 0.18764 42 O 0.03074 -0.06187 -0.03845 43 O -0.03005 -0.07983 -0.03291 44 O -0.00027 0.00347 1.49510 45 O -0.00032 -0.00249 1.49211 46 O -0.00014 0.00215 1.48987 47 Ru 0.00045 -0.00247 1.66009 48 Ru 0.00174 -0.00397 -2.43231 49 Ru 0.00367 -0.05283 0.33373 50 Ru -0.00914 -0.04504 -0.36462 51 Ru -0.00638 0.06212 -0.13052 52 Ru -0.00594 0.01723 0.06176 53 Ru 0.01380 0.02842 0.14902 54 Ru 0.00662 0.09883 -0.05721 55 Ru 0.00064 0.00236 1.64702 56 Ru 0.00186 0.01519 -2.42893 57 Ru 0.00395 0.04408 0.35626 58 Ru -0.00943 0.05578 -0.35071 59 Ru -0.00624 -0.00688 0.05834 60 Ru -0.00928 -0.11116 -0.22554 61 Ru 0.01423 0.03873 0.04432 62 Ru 0.00690 0.02364 0.13594 63 Ru 0.00049 -0.00031 1.66777 64 Ru 0.00165 -0.01473 -2.42432 65 Ru 0.00547 -0.00222 0.49664 66 Ru -0.00840 -0.01172 -0.38098 67 Ru -0.00870 -0.06709 -0.05995 68 Ru -0.01217 0.06774 -0.19675 69 Ru -0.01345 0.01873 0.48640 70 O 0.01677 -0.07811 0.09854 71 O -0.01106 0.06535 0.17977 72 O 0.04421 -0.02898 0.04198 73 Ni 0.00213 0.01402 0.34452 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201491 -0.000541 20.173864 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.004991 0.031217 23.333587 ( 0.0000, 0.0000, 0.0000) 9 O 3.199408 0.000313 22.713995 ( 0.0000, 0.0000, 0.0000) 10 O 1.247853 1.558774 21.412044 ( 0.0000, 0.0000, 0.0000) 11 O 5.155232 1.558504 21.408852 ( 0.0000, 0.0000, 0.0000) 12 O -0.011684 0.097415 25.836554 ( 0.0000, 0.0000, 0.0000) 13 O 4.412621 1.533235 24.623809 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.201429 3.106682 20.172621 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004126 3.106923 23.358480 ( 0.0000, 0.0000, 0.0000) 23 O 3.198970 3.113297 22.735391 ( 0.0000, 0.0000, 0.0000) 24 O 1.243522 4.653268 21.416943 ( 0.0000, 0.0000, 0.0000) 25 O 5.158438 4.653708 21.413139 ( 0.0000, 0.0000, 0.0000) 26 O -0.007238 3.105328 25.767573 ( 0.0000, 0.0000, 0.0000) 27 O 4.401906 4.682935 24.696402 ( 0.0000, 0.0000, 0.0000) 28 O 1.976291 4.682309 24.689300 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202067 6.214534 20.175952 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004131 6.172430 23.345022 ( 0.0000, 0.0000, 0.0000) 38 O 3.200512 6.210015 22.621784 ( 0.0000, 0.0000, 0.0000) 39 O 1.256927 7.770282 21.418955 ( 0.0000, 0.0000, 0.0000) 40 O 5.146109 7.770797 21.420468 ( 0.0000, 0.0000, 0.0000) 41 O -0.008225 6.125562 25.846048 ( 0.0000, 0.0000, 0.0000) 42 O 4.405583 7.756820 24.702094 ( 0.0000, 0.0000, 0.0000) 43 O 1.972860 7.758478 24.692703 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003884 -0.002106 21.434791 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202174 1.551202 21.454147 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187610 -0.029733 24.899950 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010085 1.504874 24.683742 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003382 3.105809 21.420986 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201865 4.627487 21.430735 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187389 3.088984 24.848673 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008344 4.700331 24.736695 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003484 6.213395 21.435918 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202408 7.806006 21.429650 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190309 6.232118 24.456454 ( 0.0000, 0.0000, 0.0000) 70 O 3.188162 3.070628 26.548992 ( 0.0000, 0.0000, 0.0000) 71 O 3.183423 0.073851 26.587777 ( 0.0000, 0.0000, 0.0000) 72 O 1.963563 1.533169 24.616509 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007622 7.779796 24.604745 ( 0.0000, 0.0000, 2.8000) 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 03:19:09 -1.89 +inf -525.077483 3 1 +0.8173 iter: 2 03:20:09 -2.05 -2.43 -544.594440 2 1 +0.5532 iter: 3 03:21:10 -2.16 -1.49 -524.782235 3 1 +0.7421 iter: 4 03:22:10 -2.89 -2.74 -524.866334 3 1 +0.7289 iter: 5 03:23:11 -3.37 -2.88 -524.879996 3 1 +0.8191 iter: 6 03:24:11 -3.72 -2.96 -524.874304 3 1 +0.7989 iter: 7 03:25:11 -4.25 -3.23 -524.877925 1 1 +0.7898 iter: 8 03:26:12 -4.63 -3.33 -524.873916 3 1 +0.7786 iter: 9 03:27:13 -4.80 -3.43 -524.874942 2 1 +0.7999 iter: 10 03:28:14 -4.85 -3.35 -524.875270 2 1 +0.8005 iter: 11 03:29:15 -4.93 -3.69 -524.874220 2 1 +0.8191 iter: 12 03:30:15 -5.23 -3.73 -524.876359 2 1 +0.8289 iter: 13 03:31:16 -5.90 -3.92 -524.875917 2 1 +0.8319 iter: 14 03:32:16 -6.37 -3.94 -524.875725 2 1 +0.8388 iter: 15 03:33:17 -6.45 -3.98 -524.875346 2 1 +0.8410 iter: 16 03:34:17 -6.59 -4.11 -524.876273 2 1 +0.8474 iter: 17 03:35:18 -6.46 -4.05 -524.875261 2 1 +0.8533 iter: 18 03:36:19 -6.53 -4.10 -524.875834 2 1 +0.8658 iter: 19 03:37:19 -6.52 -4.40 -524.876082 2 1 +0.8730 iter: 20 03:38:20 -6.90 -4.39 -524.875987 2 1 +0.8781 iter: 21 03:39:21 -7.29 -4.72 -524.875981 2 1 +0.8803 iter: 22 03:40:21 -7.70 -4.69 -524.876042 2 1 +0.8827 Converged after 22 iterations. Dipole moment: (-56.762803, -60.510065, -0.329531) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.858285) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000090) 1 O ( 0.000000, 0.000000, 0.024125) 2 O ( 0.000000, 0.000000, -0.009388) 3 O ( 0.000000, 0.000000, -0.009414) 4 O ( 0.000000, 0.000000, 0.000585) 5 O ( 0.000000, 0.000000, 0.000289) 6 O ( 0.000000, 0.000000, -0.001546) 7 O ( 0.000000, 0.000000, -0.001496) 8 O ( 0.000000, 0.000000, 0.038688) 9 O ( 0.000000, 0.000000, 0.006262) 10 O ( 0.000000, 0.000000, 0.001905) 11 O ( 0.000000, 0.000000, 0.002130) 12 O ( 0.000000, 0.000000, -0.243625) 13 O ( 0.000000, 0.000000, -0.005322) 14 O ( 0.000000, 0.000000, 0.002204) 15 O ( 0.000000, 0.000000, 0.023904) 16 O ( 0.000000, 0.000000, -0.009429) 17 O ( 0.000000, 0.000000, -0.009456) 18 O ( 0.000000, 0.000000, 0.001509) 19 O ( 0.000000, 0.000000, -0.003370) 20 O ( 0.000000, 0.000000, -0.001233) 21 O ( 0.000000, 0.000000, -0.001189) 22 O ( 0.000000, 0.000000, 0.021272) 23 O ( 0.000000, 0.000000, 0.013101) 24 O ( 0.000000, 0.000000, 0.001556) 25 O ( 0.000000, 0.000000, 0.001698) 26 O ( 0.000000, 0.000000, -0.057201) 27 O ( 0.000000, 0.000000, 0.009482) 28 O ( 0.000000, 0.000000, 0.009470) 29 O ( 0.000000, 0.000000, -0.000415) 30 O ( 0.000000, 0.000000, 0.024682) 31 O ( 0.000000, 0.000000, -0.009476) 32 O ( 0.000000, 0.000000, -0.009494) 33 O ( 0.000000, 0.000000, -0.002463) 34 O ( 0.000000, 0.000000, 0.000134) 35 O ( 0.000000, 0.000000, -0.001135) 36 O ( 0.000000, 0.000000, -0.001079) 37 O ( 0.000000, 0.000000, 0.037530) 38 O ( 0.000000, 0.000000, 0.000717) 39 O ( 0.000000, 0.000000, -0.002301) 40 O ( 0.000000, 0.000000, -0.002135) 41 O ( 0.000000, 0.000000, -0.178947) 42 O ( 0.000000, 0.000000, 0.014594) 43 O ( 0.000000, 0.000000, 0.014921) 44 O ( 0.000000, 0.000000, 0.136030) 45 O ( 0.000000, 0.000000, 0.137186) 46 O ( 0.000000, 0.000000, 0.135754) 47 Ru ( 0.000000, 0.000000, -0.145070) 48 Ru ( 0.000000, 0.000000, 0.553519) 49 Ru ( 0.000000, 0.000000, -0.067886) 50 Ru ( 0.000000, 0.000000, 0.016163) 51 Ru ( 0.000000, 0.000000, -0.042501) 52 Ru ( 0.000000, 0.000000, 0.062473) 53 Ru ( 0.000000, 0.000000, -0.008493) 54 Ru ( 0.000000, 0.000000, -0.696816) 55 Ru ( 0.000000, 0.000000, -0.132638) 56 Ru ( 0.000000, 0.000000, 0.565240) 57 Ru ( 0.000000, 0.000000, -0.081801) 58 Ru ( 0.000000, 0.000000, 0.013523) 59 Ru ( 0.000000, 0.000000, 0.146815) 60 Ru ( 0.000000, 0.000000, 0.034960) 61 Ru ( 0.000000, 0.000000, -0.091427) 62 Ru ( 0.000000, 0.000000, -0.539357) 63 Ru ( 0.000000, 0.000000, -0.146005) 64 Ru ( 0.000000, 0.000000, 0.554477) 65 Ru ( 0.000000, 0.000000, -0.084904) 66 Ru ( 0.000000, 0.000000, 0.040768) 67 Ru ( 0.000000, 0.000000, -0.046497) 68 Ru ( 0.000000, 0.000000, 0.027191) 69 Ru ( 0.000000, 0.000000, 0.100641) 70 O ( 0.000000, 0.000000, -0.080351) 71 O ( 0.000000, 0.000000, -0.007169) 72 O ( 0.000000, 0.000000, -0.005230) 73 Ni ( 0.000000, 0.000000, 0.832994) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +404.303530 Potential: -564.318361 External: +0.000000 XC: -387.537327 Entropy (-ST): -1.681549 Local: +23.516890 -------------------------- Free energy: -525.716817 Extrapolated: -524.876042 Dipole-layer corrected work functions: 5.653791, 6.653560 eV Spin contamination: 3.192762 electrons Fermi level: -6.15368 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22241 0.22179 -6.22443 0.22328 0 341 -6.21679 0.21759 -6.15784 0.17013 0 342 -6.14775 0.16173 -6.10556 0.12733 0 343 -6.12236 0.14078 -6.05744 0.09214 1 340 -6.26193 0.24899 -6.15861 0.17078 1 341 -6.19125 0.19762 -6.14844 0.16230 1 342 -6.17273 0.18250 -6.12737 0.14487 1 343 -6.16391 0.17519 -6.07737 0.10600 No gap Forces in eV/Ang: 0 O 0.00099 0.00750 -0.34806 1 O -0.00108 0.00419 0.43063 2 O -0.47168 0.00182 -0.67057 3 O 0.47103 0.00181 -0.67089 4 O 0.00983 0.16811 -0.12435 5 O 0.01393 0.04622 0.46409 6 O -0.02501 0.00238 -0.03188 7 O 0.02733 0.00216 -0.02264 8 O -0.00399 0.03067 0.06944 9 O -0.00412 -0.04610 0.01660 10 O 0.02497 0.02182 -0.00771 11 O -0.02904 0.01633 -0.00630 12 O 0.00153 0.01438 -0.05229 13 O -0.01430 -0.00563 0.04158 14 O 0.00133 -0.00147 -0.30597 15 O -0.00125 -0.00758 0.43458 16 O -0.47559 -0.00250 -0.67124 17 O 0.47494 -0.00244 -0.67163 18 O 0.00450 -0.15786 -0.16601 19 O 0.01424 -0.01023 0.23570 20 O -0.03520 0.00610 -0.04834 21 O 0.03784 0.00708 -0.03772 22 O -0.00129 0.03395 0.02615 23 O -0.00119 0.01095 0.04564 24 O 0.01786 -0.03203 -0.07207 25 O -0.01863 -0.03175 -0.06790 26 O -0.02336 -0.01208 0.07269 27 O 0.00598 -0.00156 -0.12178 28 O -0.00303 -0.00529 -0.11503 29 O 0.00112 -0.00647 -0.35426 30 O -0.00124 0.00706 0.39954 31 O -0.46664 0.00079 -0.67218 32 O 0.46615 0.00076 -0.67263 33 O 0.00360 -0.00969 -0.19923 34 O 0.01337 -0.04336 0.48417 35 O -0.03909 -0.01402 -0.04434 36 O 0.04152 -0.01484 -0.03485 37 O -0.01150 -0.05389 0.14118 38 O 0.00045 0.01399 -0.31400 39 O -0.09745 0.01522 -0.04355 40 O 0.08238 0.01412 -0.05558 41 O -0.00016 0.02422 0.18121 42 O 0.01105 -0.03078 -0.05018 43 O -0.00521 -0.04380 -0.02908 44 O -0.00023 0.00509 1.49504 45 O -0.00028 -0.00397 1.49212 46 O -0.00020 0.00209 1.48944 47 Ru 0.00040 -0.00245 1.65942 48 Ru 0.00162 -0.00448 -2.44009 49 Ru 0.00384 -0.02634 0.29028 50 Ru -0.00876 -0.02868 -0.36528 51 Ru -0.00776 0.03335 -0.07152 52 Ru -0.00507 0.01568 0.08402 53 Ru 0.01524 -0.04836 0.11556 54 Ru 0.01090 -0.01052 -0.03896 55 Ru 0.00062 0.00266 1.64607 56 Ru 0.00180 0.01788 -2.42893 57 Ru 0.00434 0.01823 0.30681 58 Ru -0.00869 0.04259 -0.35125 59 Ru -0.00466 -0.00525 0.03394 60 Ru -0.00740 -0.07770 -0.16019 61 Ru 0.01566 0.08040 0.03017 62 Ru 0.00122 0.10837 0.04572 63 Ru 0.00044 -0.00066 1.66675 64 Ru 0.00153 -0.01707 -2.42371 65 Ru 0.00455 -0.00537 0.45812 66 Ru -0.00722 -0.01628 -0.38539 67 Ru -0.00799 -0.03215 0.01089 68 Ru -0.01162 0.02009 -0.10431 69 Ru -0.00948 0.01492 0.47390 70 O 0.00388 -0.06059 0.06665 71 O 0.00785 0.01912 0.13048 72 O 0.04638 0.01966 0.05605 73 Ni -0.00455 0.01842 0.38023 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201576 0.005471 20.169661 ( 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 -0.005180 0.035790 23.333684 ( 0.0000, 0.0000, 0.0000) 9 O 3.199223 -0.000990 22.714752 ( 0.0000, 0.0000, 0.0000) 10 O 1.248391 1.560260 21.411436 ( 0.0000, 0.0000, 0.0000) 11 O 5.154352 1.559669 21.408224 ( 0.0000, 0.0000, 0.0000) 12 O -0.011847 0.102933 25.840549 ( 0.0000, 0.0000, 0.0000) 13 O 4.412233 1.530234 24.625655 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.201460 3.101026 20.167029 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004180 3.107752 23.359551 ( 0.0000, 0.0000, 0.0000) 23 O 3.198830 3.114135 22.738976 ( 0.0000, 0.0000, 0.0000) 24 O 1.243541 4.651350 21.415093 ( 0.0000, 0.0000, 0.0000) 25 O 5.158008 4.651978 21.411307 ( 0.0000, 0.0000, 0.0000) 26 O -0.007904 3.104796 25.764471 ( 0.0000, 0.0000, 0.0000) 27 O 4.400488 4.685411 24.696571 ( 0.0000, 0.0000, 0.0000) 28 O 1.978142 4.684738 24.690301 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201819 6.213939 20.170140 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004143 6.166706 23.348428 ( 0.0000, 0.0000, 0.0000) 38 O 3.200457 6.209571 22.596660 ( 0.0000, 0.0000, 0.0000) 39 O 1.254278 7.770819 21.418571 ( 0.0000, 0.0000, 0.0000) 40 O 5.147939 7.771251 21.420174 ( 0.0000, 0.0000, 0.0000) 41 O -0.008612 6.122031 25.857656 ( 0.0000, 0.0000, 0.0000) 42 O 4.406685 7.754452 24.703164 ( 0.0000, 0.0000, 0.0000) 43 O 1.972331 7.755865 24.694756 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003539 0.000268 21.431612 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201858 1.551759 21.456233 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.188283 -0.030565 24.908811 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.009618 1.505412 24.682558 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003059 3.105493 21.423769 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201416 4.622273 21.421303 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.188042 3.089569 24.851515 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007977 4.703549 24.744345 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003088 6.210821 21.435369 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201865 7.809449 21.421378 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190345 6.232717 24.448410 ( 0.0000, 0.0000, 0.0000) 70 O 3.188713 3.067231 26.552540 ( 0.0000, 0.0000, 0.0000) 71 O 3.183262 0.077909 26.596986 ( 0.0000, 0.0000, 0.0000) 72 O 1.965478 1.531028 24.618612 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007343 7.780823 24.614172 ( 0.0000, 0.0000, 2.8000) 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 03:42:39 -2.25 +inf -525.527131 3 1 +1.0255 iter: 2 03:43:40 -1.61 -2.16 -593.165962 3 1 +0.9979 iter: 3 03:44:41 -1.73 -1.28 -525.180578 37 1 +0.8177 iter: 4 03:45:41 -2.49 -2.37 -524.924739 3 1 +1.0174 iter: 5 03:46:42 -2.92 -2.76 -524.945745 3 1 +0.9213 iter: 6 03:47:43 -3.34 -2.70 -524.890569 3 1 +1.0020 iter: 7 03:48:43 -3.75 -3.31 -524.890226 3 1 +1.0264 iter: 8 03:49:44 -4.31 -3.28 -524.902469 3 1 +1.0134 iter: 9 03:50:44 -4.68 -3.19 -524.892146 3 1 +1.0132 iter: 10 03:51:45 -4.91 -3.53 -524.893523 2 1 +1.0231 iter: 11 03:52:46 -5.08 -3.52 -524.892974 2 1 +1.0341 iter: 12 03:53:47 -5.26 -3.71 -524.892848 3 1 +1.0283 iter: 13 03:54:48 -5.43 -3.56 -524.891562 3 1 +1.0458 iter: 14 03:55:48 -5.69 -3.84 -524.893899 2 1 +1.0471 iter: 15 03:56:48 -5.90 -3.69 -524.891320 3 1 +1.0491 iter: 16 03:57:49 -6.23 -4.06 -524.891706 2 1 +1.0563 iter: 17 03:58:49 -6.46 -4.06 -524.892162 2 1 +1.0608 iter: 18 03:59:50 -6.74 -4.18 -524.891847 2 1 +1.0625 iter: 19 04:00:50 -6.82 -4.20 -524.892067 2 1 +1.0688 iter: 20 04:01:50 -7.02 -4.09 -524.892732 2 1 +1.0711 iter: 21 04:02:51 -7.08 -4.33 -524.892456 2 1 +1.0734 iter: 22 04:03:51 -7.02 -4.46 -524.892427 2 1 +1.0795 iter: 23 04:04:52 -6.94 -4.33 -524.892810 2 1 +1.0863 iter: 24 04:05:52 -6.98 -4.69 -524.892679 2 1 +1.0901 iter: 25 04:06:52 -7.37 -4.66 -524.892830 2 1 +1.0931 iter: 26 04:07:53 -7.52 -4.77 -524.892992 2 1 +1.0967 Converged after 26 iterations. Dipole moment: (-56.679336, -61.669776, -0.328485) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.079078) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000230) 1 O ( 0.000000, 0.000000, 0.024243) 2 O ( 0.000000, 0.000000, -0.009381) 3 O ( 0.000000, 0.000000, -0.009407) 4 O ( 0.000000, 0.000000, 0.000778) 5 O ( 0.000000, 0.000000, 0.000181) 6 O ( 0.000000, 0.000000, -0.001470) 7 O ( 0.000000, 0.000000, -0.001420) 8 O ( 0.000000, 0.000000, 0.044415) 9 O ( 0.000000, 0.000000, 0.007097) 10 O ( 0.000000, 0.000000, 0.001980) 11 O ( 0.000000, 0.000000, 0.002187) 12 O ( 0.000000, 0.000000, -0.240720) 13 O ( 0.000000, 0.000000, -0.004971) 14 O ( 0.000000, 0.000000, 0.001923) 15 O ( 0.000000, 0.000000, 0.024063) 16 O ( 0.000000, 0.000000, -0.009412) 17 O ( 0.000000, 0.000000, -0.009438) 18 O ( 0.000000, 0.000000, 0.001722) 19 O ( 0.000000, 0.000000, -0.003456) 20 O ( 0.000000, 0.000000, -0.001149) 21 O ( 0.000000, 0.000000, -0.001109) 22 O ( 0.000000, 0.000000, 0.021841) 23 O ( 0.000000, 0.000000, 0.013763) 24 O ( 0.000000, 0.000000, 0.001464) 25 O ( 0.000000, 0.000000, 0.001574) 26 O ( 0.000000, 0.000000, -0.044125) 27 O ( 0.000000, 0.000000, 0.010316) 28 O ( 0.000000, 0.000000, 0.010320) 29 O ( 0.000000, 0.000000, -0.000307) 30 O ( 0.000000, 0.000000, 0.024883) 31 O ( 0.000000, 0.000000, -0.009377) 32 O ( 0.000000, 0.000000, -0.009393) 33 O ( 0.000000, 0.000000, -0.002094) 34 O ( 0.000000, 0.000000, -0.000048) 35 O ( 0.000000, 0.000000, -0.001060) 36 O ( 0.000000, 0.000000, -0.001007) 37 O ( 0.000000, 0.000000, 0.043382) 38 O ( 0.000000, 0.000000, 0.001044) 39 O ( 0.000000, 0.000000, -0.001686) 40 O ( 0.000000, 0.000000, -0.001560) 41 O ( 0.000000, 0.000000, -0.167570) 42 O ( 0.000000, 0.000000, 0.015744) 43 O ( 0.000000, 0.000000, 0.016029) 44 O ( 0.000000, 0.000000, 0.136397) 45 O ( 0.000000, 0.000000, 0.137768) 46 O ( 0.000000, 0.000000, 0.135694) 47 Ru ( 0.000000, 0.000000, -0.143108) 48 Ru ( 0.000000, 0.000000, 0.556385) 49 Ru ( 0.000000, 0.000000, -0.067464) 50 Ru ( 0.000000, 0.000000, 0.015223) 51 Ru ( 0.000000, 0.000000, -0.031902) 52 Ru ( 0.000000, 0.000000, 0.073998) 53 Ru ( 0.000000, 0.000000, -0.011157) 54 Ru ( 0.000000, 0.000000, -0.675345) 55 Ru ( 0.000000, 0.000000, -0.132815) 56 Ru ( 0.000000, 0.000000, 0.566334) 57 Ru ( 0.000000, 0.000000, -0.080524) 58 Ru ( 0.000000, 0.000000, 0.012954) 59 Ru ( 0.000000, 0.000000, 0.141167) 60 Ru ( 0.000000, 0.000000, 0.035981) 61 Ru ( 0.000000, 0.000000, -0.093463) 62 Ru ( 0.000000, 0.000000, -0.486100) 63 Ru ( 0.000000, 0.000000, -0.144677) 64 Ru ( 0.000000, 0.000000, 0.553688) 65 Ru ( 0.000000, 0.000000, -0.082190) 66 Ru ( 0.000000, 0.000000, 0.040532) 67 Ru ( 0.000000, 0.000000, -0.033439) 68 Ru ( 0.000000, 0.000000, 0.021528) 69 Ru ( 0.000000, 0.000000, 0.119765) 70 O ( 0.000000, 0.000000, -0.080112) 71 O ( 0.000000, 0.000000, -0.008235) 72 O ( 0.000000, 0.000000, -0.004874) 73 Ni ( 0.000000, 0.000000, 0.867188) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +403.347239 Potential: -563.588529 External: +0.000000 XC: -387.335907 Entropy (-ST): -1.679702 Local: +23.524056 -------------------------- Free energy: -525.732843 Extrapolated: -524.892992 Dipole-layer corrected work functions: 5.653818, 6.650414 eV Spin contamination: 3.053131 electrons Fermi level: -6.15212 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22696 0.22628 -6.22132 0.22214 0 341 -6.22549 0.22521 -6.15421 0.16841 0 342 -6.15551 0.16949 -6.10185 0.12564 0 343 -6.12432 0.14365 -6.04732 0.08654 1 340 -6.26390 0.25120 -6.15477 0.16888 1 341 -6.20461 0.20943 -6.12879 0.14731 1 342 -6.17489 0.18556 -6.11862 0.13901 1 343 -6.16588 0.17812 -6.07152 0.10292 No gap Forces in eV/Ang: 0 O 0.00091 0.00722 -0.34755 1 O -0.00131 0.00058 0.42805 2 O -0.47114 0.00183 -0.67147 3 O 0.47052 0.00182 -0.67180 4 O -0.00479 0.12432 -0.08391 5 O 0.01313 0.04639 0.44658 6 O -0.01657 0.00163 -0.04440 7 O 0.01887 0.00142 -0.03515 8 O -0.00331 -0.01232 0.04118 9 O -0.00432 -0.04345 -0.01963 10 O 0.02500 0.01347 0.00100 11 O -0.02840 0.01256 0.00518 12 O 0.00209 0.00887 -0.05666 13 O -0.01618 0.02843 0.03725 14 O 0.00122 -0.00030 -0.30402 15 O -0.00139 -0.00389 0.43264 16 O -0.47500 -0.00288 -0.67212 17 O 0.47439 -0.00280 -0.67250 18 O -0.01326 -0.12401 -0.12137 19 O 0.01340 -0.01349 0.24435 20 O -0.03285 0.00327 -0.04830 21 O 0.03543 0.00398 -0.03802 22 O -0.00277 0.03487 0.02908 23 O -0.00135 0.00798 0.02573 24 O 0.01531 -0.02459 -0.07572 25 O -0.01585 -0.02614 -0.07038 26 O -0.01327 0.00453 0.06898 27 O 0.04051 -0.02111 -0.11728 28 O -0.03157 -0.02524 -0.10794 29 O 0.00103 -0.00670 -0.35283 30 O -0.00124 0.00804 0.38838 31 O -0.46546 0.00111 -0.67310 32 O 0.46500 0.00107 -0.67356 33 O -0.00315 -0.00356 -0.21380 34 O 0.01224 -0.03882 0.48598 35 O -0.03787 -0.01088 -0.04177 36 O 0.04024 -0.01146 -0.03264 37 O -0.01161 -0.04873 0.10433 38 O -0.01805 -0.00465 0.12425 39 O -0.07431 0.01889 -0.05509 40 O 0.06236 0.01791 -0.07241 41 O -0.04385 0.02080 0.14923 42 O -0.00432 0.01207 -0.03705 43 O 0.01261 0.00974 -0.01184 44 O -0.00022 0.00671 1.49669 45 O -0.00026 -0.00512 1.49390 46 O -0.00026 0.00165 1.49081 47 Ru 0.00037 -0.00219 1.65806 48 Ru 0.00158 -0.00482 -2.44750 49 Ru 0.00475 -0.00057 0.25510 50 Ru -0.00842 -0.01562 -0.36435 51 Ru -0.00791 0.01417 -0.00415 52 Ru -0.00383 0.01269 0.07108 53 Ru 0.01467 -0.06438 0.10148 54 Ru 0.01315 -0.05708 -0.02347 55 Ru 0.00057 0.00312 1.64495 56 Ru 0.00178 0.02003 -2.43281 57 Ru 0.00493 -0.00633 0.25823 58 Ru -0.00819 0.03436 -0.34973 59 Ru -0.00299 -0.00099 0.01430 60 Ru -0.00274 -0.03862 -0.09161 61 Ru 0.01387 0.06642 0.01747 62 Ru -0.00281 0.12713 -0.00101 63 Ru 0.00039 -0.00144 1.66512 64 Ru 0.00152 -0.01918 -2.42619 65 Ru 0.00449 -0.00862 0.41309 66 Ru -0.00657 -0.02196 -0.38596 67 Ru -0.00704 -0.00846 0.06513 68 Ru -0.00725 -0.01057 -0.03652 69 Ru -0.00265 0.00591 0.20149 70 O -0.00266 -0.03156 0.02488 71 O -0.00705 -0.02408 0.07090 72 O 0.03960 0.03842 0.05800 73 Ni -0.00695 0.01798 0.34421 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201512 0.010992 20.165950 ( 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 -0.005364 0.037253 23.334863 ( 0.0000, 0.0000, 0.0000) 9 O 3.199051 -0.002563 22.714822 ( 0.0000, 0.0000, 0.0000) 10 O 1.249188 1.561174 21.411216 ( 0.0000, 0.0000, 0.0000) 11 O 5.153337 1.560420 21.408088 ( 0.0000, 0.0000, 0.0000) 12 O -0.011841 0.104861 25.840665 ( 0.0000, 0.0000, 0.0000) 13 O 4.411697 1.529577 24.627271 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.201193 3.095686 20.161908 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004265 3.108920 23.360672 ( 0.0000, 0.0000, 0.0000) 23 O 3.198743 3.114655 22.741091 ( 0.0000, 0.0000, 0.0000) 24 O 1.243937 4.650015 21.412577 ( 0.0000, 0.0000, 0.0000) 25 O 5.157447 4.650685 21.408929 ( 0.0000, 0.0000, 0.0000) 26 O -0.008472 3.104658 25.764880 ( 0.0000, 0.0000, 0.0000) 27 O 4.400738 4.685882 24.693513 ( 0.0000, 0.0000, 0.0000) 28 O 1.978251 4.685142 24.687779 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201652 6.213611 20.162859 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004405 6.163464 23.352436 ( 0.0000, 0.0000, 0.0000) 38 O 3.200028 6.209297 22.588202 ( 0.0000, 0.0000, 0.0000) 39 O 1.251395 7.771462 21.417192 ( 0.0000, 0.0000, 0.0000) 40 O 5.150212 7.771840 21.418418 ( 0.0000, 0.0000, 0.0000) 41 O -0.009756 6.121628 25.865613 ( 0.0000, 0.0000, 0.0000) 42 O 4.407195 7.753746 24.702439 ( 0.0000, 0.0000, 0.0000) 43 O 1.972218 7.754942 24.694978 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003219 0.001774 21.429759 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201642 1.552304 21.458727 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.188889 -0.031966 24.914649 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.009137 1.505342 24.681397 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002858 3.105333 21.425330 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201169 4.619282 21.414979 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.188631 3.091391 24.853201 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007890 4.706997 24.747456 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002759 6.209359 21.436249 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201471 7.810540 21.416778 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190267 6.232835 24.452396 ( 0.0000, 0.0000, 0.0000) 70 O 3.188909 3.065055 26.554544 ( 0.0000, 0.0000, 0.0000) 71 O 3.183013 0.078990 26.602452 ( 0.0000, 0.0000, 0.0000) 72 O 1.967229 1.530989 24.620804 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007404 7.781587 24.626834 ( 0.0000, 0.0000, 2.8000) 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 04:10:10 -2.60 +inf -525.457617 3 1 +1.1581 iter: 2 04:11:11 -1.68 -2.19 -586.649390 3 1 +1.1617 iter: 3 04:12:11 -1.80 -1.29 -525.164747 36 1 +0.9106 iter: 4 04:13:11 -2.54 -2.37 -524.921806 3 1 +1.1652 iter: 5 04:14:12 -3.00 -2.82 -524.950901 3 1 +1.1003 iter: 6 04:15:13 -3.42 -2.74 -524.903748 3 1 +1.1665 iter: 7 04:16:14 -3.80 -3.35 -524.900595 3 1 +1.1857 iter: 8 04:17:15 -4.40 -3.38 -524.912221 3 1 +1.1788 iter: 9 04:18:16 -4.81 -3.26 -524.904234 3 1 +1.1782 iter: 10 04:19:17 -5.13 -3.64 -524.905601 2 1 +1.1832 iter: 11 04:20:18 -5.49 -3.54 -524.904714 2 1 +1.1918 iter: 12 04:21:18 -5.65 -3.76 -524.905180 3 1 +1.1822 iter: 13 04:22:19 -5.66 -3.54 -524.903295 2 1 +1.1944 iter: 14 04:23:20 -5.86 -4.01 -524.904624 2 1 +1.1978 iter: 15 04:24:20 -5.93 -3.85 -524.902620 2 1 +1.2007 iter: 16 04:25:21 -6.43 -4.08 -524.903039 2 1 +1.2042 iter: 17 04:26:21 -6.56 -4.11 -524.903380 2 1 +1.2063 iter: 18 04:27:21 -6.84 -4.32 -524.903338 2 1 +1.2078 iter: 19 04:28:21 -7.23 -4.36 -524.903522 2 1 +1.2102 iter: 20 04:29:22 -7.15 -4.33 -524.904304 2 1 +1.2113 iter: 21 04:30:22 -7.21 -4.18 -524.903591 2 1 +1.2117 iter: 22 04:31:23 -7.25 -4.53 -524.903758 2 1 +1.2159 iter: 23 04:32:24 -7.13 -4.52 -524.904099 2 1 +1.2197 iter: 24 04:33:24 -7.32 -4.69 -524.904107 2 1 +1.2222 iter: 25 04:34:25 -7.74 -4.72 -524.904236 2 1 +1.2239 Converged after 25 iterations. Dipole moment: (-56.537128, -62.185334, -0.326959) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.211318) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000307) 1 O ( 0.000000, 0.000000, 0.024298) 2 O ( 0.000000, 0.000000, -0.009382) 3 O ( 0.000000, 0.000000, -0.009409) 4 O ( 0.000000, 0.000000, 0.000838) 5 O ( 0.000000, 0.000000, 0.000246) 6 O ( 0.000000, 0.000000, -0.001415) 7 O ( 0.000000, 0.000000, -0.001367) 8 O ( 0.000000, 0.000000, 0.047150) 9 O ( 0.000000, 0.000000, 0.007523) 10 O ( 0.000000, 0.000000, 0.002046) 11 O ( 0.000000, 0.000000, 0.002241) 12 O ( 0.000000, 0.000000, -0.236808) 13 O ( 0.000000, 0.000000, -0.004918) 14 O ( 0.000000, 0.000000, 0.001736) 15 O ( 0.000000, 0.000000, 0.024130) 16 O ( 0.000000, 0.000000, -0.009390) 17 O ( 0.000000, 0.000000, -0.009415) 18 O ( 0.000000, 0.000000, 0.001880) 19 O ( 0.000000, 0.000000, -0.003479) 20 O ( 0.000000, 0.000000, -0.001078) 21 O ( 0.000000, 0.000000, -0.001040) 22 O ( 0.000000, 0.000000, 0.022047) 23 O ( 0.000000, 0.000000, 0.014049) 24 O ( 0.000000, 0.000000, 0.001468) 25 O ( 0.000000, 0.000000, 0.001570) 26 O ( 0.000000, 0.000000, -0.038272) 27 O ( 0.000000, 0.000000, 0.010811) 28 O ( 0.000000, 0.000000, 0.010820) 29 O ( 0.000000, 0.000000, -0.000233) 30 O ( 0.000000, 0.000000, 0.024998) 31 O ( 0.000000, 0.000000, -0.009303) 32 O ( 0.000000, 0.000000, -0.009319) 33 O ( 0.000000, 0.000000, -0.001953) 34 O ( 0.000000, 0.000000, -0.000071) 35 O ( 0.000000, 0.000000, -0.000990) 36 O ( 0.000000, 0.000000, -0.000941) 37 O ( 0.000000, 0.000000, 0.046120) 38 O ( 0.000000, 0.000000, 0.001331) 39 O ( 0.000000, 0.000000, -0.001292) 40 O ( 0.000000, 0.000000, -0.001186) 41 O ( 0.000000, 0.000000, -0.160012) 42 O ( 0.000000, 0.000000, 0.016767) 43 O ( 0.000000, 0.000000, 0.017009) 44 O ( 0.000000, 0.000000, 0.136525) 45 O ( 0.000000, 0.000000, 0.138097) 46 O ( 0.000000, 0.000000, 0.135885) 47 Ru ( 0.000000, 0.000000, -0.142197) 48 Ru ( 0.000000, 0.000000, 0.557808) 49 Ru ( 0.000000, 0.000000, -0.067346) 50 Ru ( 0.000000, 0.000000, 0.014730) 51 Ru ( 0.000000, 0.000000, -0.024300) 52 Ru ( 0.000000, 0.000000, 0.081610) 53 Ru ( 0.000000, 0.000000, -0.012772) 54 Ru ( 0.000000, 0.000000, -0.666205) 55 Ru ( 0.000000, 0.000000, -0.133705) 56 Ru ( 0.000000, 0.000000, 0.568470) 57 Ru ( 0.000000, 0.000000, -0.079701) 58 Ru ( 0.000000, 0.000000, 0.012935) 59 Ru ( 0.000000, 0.000000, 0.135707) 60 Ru ( 0.000000, 0.000000, 0.037324) 61 Ru ( 0.000000, 0.000000, -0.093516) 62 Ru ( 0.000000, 0.000000, -0.457365) 63 Ru ( 0.000000, 0.000000, -0.143964) 64 Ru ( 0.000000, 0.000000, 0.554104) 65 Ru ( 0.000000, 0.000000, -0.080010) 66 Ru ( 0.000000, 0.000000, 0.040124) 67 Ru ( 0.000000, 0.000000, -0.024450) 68 Ru ( 0.000000, 0.000000, 0.017301) 69 Ru ( 0.000000, 0.000000, 0.133285) 70 O ( 0.000000, 0.000000, -0.079081) 71 O ( 0.000000, 0.000000, -0.008837) 72 O ( 0.000000, 0.000000, -0.004830) 73 Ni ( 0.000000, 0.000000, 0.884911) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +402.327335 Potential: -562.785035 External: +0.000000 XC: -387.141147 Entropy (-ST): -1.679776 Local: +23.534499 -------------------------- Free energy: -525.744124 Extrapolated: -524.904236 Dipole-layer corrected work functions: 5.654404, 6.646369 eV Spin contamination: 2.972340 electrons Fermi level: -6.15039 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22951 0.22937 -6.21767 0.22071 0 341 -6.22722 0.22772 -6.15018 0.16649 0 342 -6.16253 0.17677 -6.09951 0.12516 0 343 -6.12375 0.14460 -6.04528 0.08634 1 340 -6.26449 0.25262 -6.15217 0.16815 1 341 -6.21289 0.21712 -6.12028 0.14177 1 342 -6.17663 0.18841 -6.11231 0.13531 1 343 -6.16530 0.17907 -6.06748 0.10128 No gap Forces in eV/Ang: 0 O 0.00085 0.00606 -0.35087 1 O -0.00138 -0.00185 0.42304 2 O -0.47120 0.00157 -0.67222 3 O 0.47061 0.00157 -0.67253 4 O -0.01750 0.06810 -0.01279 5 O 0.01269 0.05201 0.43695 6 O -0.00982 0.00073 -0.05813 7 O 0.01197 0.00042 -0.04913 8 O -0.00129 -0.00010 0.00800 9 O -0.00363 -0.03106 -0.05388 10 O 0.01528 0.00884 0.01074 11 O -0.02101 0.01081 0.01729 12 O 0.00303 0.00494 -0.01915 13 O -0.00359 0.02220 0.03802 14 O 0.00111 0.00099 -0.30621 15 O -0.00128 -0.00162 0.42785 16 O -0.47534 -0.00273 -0.67284 17 O 0.47476 -0.00265 -0.67322 18 O -0.02212 -0.07540 -0.04427 19 O 0.01293 -0.01784 0.24377 20 O -0.02972 -0.00004 -0.05212 21 O 0.03215 0.00068 -0.04230 22 O -0.00433 0.01962 0.02087 23 O -0.00169 0.00117 0.01163 24 O 0.00875 -0.01711 -0.06648 25 O -0.01099 -0.01861 -0.05958 26 O -0.00894 0.02240 0.02977 27 O 0.04645 -0.01972 -0.08780 28 O -0.04193 -0.02022 -0.08686 29 O 0.00096 -0.00633 -0.35463 30 O -0.00125 0.00928 0.37757 31 O -0.46558 0.00120 -0.67377 32 O 0.46513 0.00116 -0.67423 33 O -0.02137 0.00339 -0.13623 34 O 0.01167 -0.03841 0.49121 35 O -0.03570 -0.00710 -0.04378 36 O 0.03793 -0.00763 -0.03484 37 O -0.00926 -0.04410 0.05507 38 O -0.01758 0.01691 0.27594 39 O -0.03339 0.01800 -0.04523 40 O 0.02355 0.01648 -0.06785 41 O -0.08216 0.00259 0.18409 42 O -0.00344 0.03638 0.00326 43 O 0.00809 0.03715 0.02499 44 O -0.00019 0.00757 1.49715 45 O -0.00024 -0.00585 1.49441 46 O -0.00026 0.00157 1.49065 47 Ru 0.00035 -0.00291 1.65415 48 Ru 0.00150 -0.00587 -2.45300 49 Ru 0.00499 0.01910 0.23489 50 Ru -0.00783 -0.00869 -0.36312 51 Ru -0.00595 0.00107 0.04663 52 Ru -0.00409 0.00290 0.03025 53 Ru 0.01134 -0.03020 0.05301 54 Ru 0.01258 -0.04161 -0.00787 55 Ru 0.00053 0.00363 1.64134 56 Ru 0.00172 0.02227 -2.43879 57 Ru 0.00439 -0.02623 0.22267 58 Ru -0.00762 0.03286 -0.34769 59 Ru -0.00073 0.00295 0.00046 60 Ru -0.00207 0.00387 -0.01889 61 Ru 0.00945 0.02398 -0.00174 62 Ru -0.00392 0.08105 -0.00958 63 Ru 0.00037 -0.00125 1.66105 64 Ru 0.00149 -0.02070 -2.43112 65 Ru 0.00442 -0.01036 0.36502 66 Ru -0.00602 -0.02794 -0.38349 67 Ru -0.00399 0.00540 0.08353 68 Ru -0.00566 -0.02699 0.01071 69 Ru 0.00121 -0.00595 -0.06107 70 O -0.00533 -0.01044 0.00376 71 O -0.02225 -0.04008 0.05724 72 O 0.02990 0.02460 0.05719 73 Ni -0.00630 0.01612 0.27133 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201017 0.018126 20.162073 ( 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 -0.005592 0.039253 23.336058 ( 0.0000, 0.0000, 0.0000) 9 O 3.198795 -0.004822 22.713714 ( 0.0000, 0.0000, 0.0000) 10 O 1.250270 1.562379 21.411221 ( 0.0000, 0.0000, 0.0000) 11 O 5.151869 1.561485 21.408323 ( 0.0000, 0.0000, 0.0000) 12 O -0.011807 0.107163 25.840988 ( 0.0000, 0.0000, 0.0000) 13 O 4.411170 1.528995 24.629836 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.200437 3.088582 20.155908 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004452 3.110434 23.362223 ( 0.0000, 0.0000, 0.0000) 23 O 3.198606 3.115226 22.743694 ( 0.0000, 0.0000, 0.0000) 24 O 1.244485 4.648215 21.408608 ( 0.0000, 0.0000, 0.0000) 25 O 5.156642 4.648918 21.405254 ( 0.0000, 0.0000, 0.0000) 26 O -0.009233 3.105048 25.765407 ( 0.0000, 0.0000, 0.0000) 27 O 4.401737 4.686139 24.688680 ( 0.0000, 0.0000, 0.0000) 28 O 1.977686 4.685389 24.683521 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200888 6.213342 20.152931 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004836 6.158865 23.357606 ( 0.0000, 0.0000, 0.0000) 38 O 3.199264 6.209491 22.582786 ( 0.0000, 0.0000, 0.0000) 39 O 1.247832 7.772498 21.414949 ( 0.0000, 0.0000, 0.0000) 40 O 5.152891 7.772781 21.415312 ( 0.0000, 0.0000, 0.0000) 41 O -0.012874 6.120987 25.878626 ( 0.0000, 0.0000, 0.0000) 42 O 4.407770 7.753632 24.702050 ( 0.0000, 0.0000, 0.0000) 43 O 1.972126 7.754592 24.695987 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002765 0.003458 21.428738 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201309 1.552896 21.461755 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189759 -0.033631 24.921948 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.008374 1.504835 24.679994 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002629 3.105229 21.427079 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200838 4.616157 21.407816 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189438 3.093468 24.854930 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007851 4.711939 24.751098 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002335 6.207830 21.438733 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200917 7.811338 21.411843 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190219 6.232867 24.454176 ( 0.0000, 0.0000, 0.0000) 70 O 3.189050 3.062457 26.556934 ( 0.0000, 0.0000, 0.0000) 71 O 3.182184 0.079554 26.609925 ( 0.0000, 0.0000, 0.0000) 72 O 1.969701 1.531112 24.624332 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007561 7.782754 24.645621 ( 0.0000, 0.0000, 2.8000) 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 04:36:42 -2.40 +inf -525.810052 3 1 +1.3411 iter: 2 04:37:43 -1.47 -2.08 -619.861588 34 1 +0.6326 iter: 3 04:38:44 -1.60 -1.22 -525.331096 36 1 +1.0909 iter: 4 04:39:44 -2.36 -2.35 -525.019915 3 1 +1.2591 iter: 5 04:40:45 -2.74 -2.59 -524.926096 3 1 +1.2672 iter: 6 04:41:45 -3.17 -2.92 -524.914574 3 1 +1.3390 iter: 7 04:42:46 -3.60 -3.23 -524.910912 3 1 +1.3397 iter: 8 04:43:46 -4.22 -3.26 -524.920277 3 1 +1.3235 iter: 9 04:44:47 -4.60 -3.26 -524.913176 3 1 +1.3201 iter: 10 04:45:47 -4.89 -3.53 -524.917513 2 1 +1.3189 iter: 11 04:46:48 -5.22 -3.31 -524.913981 2 1 +1.3265 iter: 12 04:47:48 -5.33 -3.58 -524.913206 3 1 +1.3235 iter: 13 04:48:50 -5.35 -3.53 -524.911422 2 1 +1.3381 iter: 14 04:49:50 -5.71 -3.90 -524.912569 2 1 +1.3356 iter: 15 04:50:51 -5.78 -3.77 -524.910193 2 1 +1.3408 iter: 16 04:51:51 -6.32 -3.89 -524.911146 2 1 +1.3448 iter: 17 04:52:52 -6.43 -4.04 -524.911477 2 1 +1.3461 iter: 18 04:53:52 -6.79 -4.29 -524.911345 2 1 +1.3490 iter: 19 04:54:53 -6.98 -4.22 -524.911744 2 1 +1.3517 iter: 20 04:55:54 -6.95 -4.35 -524.912150 2 1 +1.3521 iter: 21 04:56:54 -7.09 -4.20 -524.911755 2 1 +1.3541 iter: 22 04:57:54 -7.11 -4.53 -524.912094 2 1 +1.3588 iter: 23 04:58:55 -7.12 -4.61 -524.912335 2 1 +1.3612 iter: 24 04:59:55 -7.59 -4.58 -524.912174 2 1 +1.3623 Converged after 24 iterations. Dipole moment: (-56.247891, -62.770668, -0.326293) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.349623) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000381) 1 O ( 0.000000, 0.000000, 0.024374) 2 O ( 0.000000, 0.000000, -0.009400) 3 O ( 0.000000, 0.000000, -0.009426) 4 O ( 0.000000, 0.000000, 0.000907) 5 O ( 0.000000, 0.000000, 0.000389) 6 O ( 0.000000, 0.000000, -0.001340) 7 O ( 0.000000, 0.000000, -0.001303) 8 O ( 0.000000, 0.000000, 0.049883) 9 O ( 0.000000, 0.000000, 0.007755) 10 O ( 0.000000, 0.000000, 0.002116) 11 O ( 0.000000, 0.000000, 0.002300) 12 O ( 0.000000, 0.000000, -0.230345) 13 O ( 0.000000, 0.000000, -0.004907) 14 O ( 0.000000, 0.000000, 0.001565) 15 O ( 0.000000, 0.000000, 0.024215) 16 O ( 0.000000, 0.000000, -0.009383) 17 O ( 0.000000, 0.000000, -0.009405) 18 O ( 0.000000, 0.000000, 0.002003) 19 O ( 0.000000, 0.000000, -0.003490) 20 O ( 0.000000, 0.000000, -0.000984) 21 O ( 0.000000, 0.000000, -0.000956) 22 O ( 0.000000, 0.000000, 0.022484) 23 O ( 0.000000, 0.000000, 0.014128) 24 O ( 0.000000, 0.000000, 0.001489) 25 O ( 0.000000, 0.000000, 0.001596) 26 O ( 0.000000, 0.000000, -0.033501) 27 O ( 0.000000, 0.000000, 0.011099) 28 O ( 0.000000, 0.000000, 0.011119) 29 O ( 0.000000, 0.000000, -0.000124) 30 O ( 0.000000, 0.000000, 0.025181) 31 O ( 0.000000, 0.000000, -0.009250) 32 O ( 0.000000, 0.000000, -0.009264) 33 O ( 0.000000, 0.000000, -0.001866) 34 O ( 0.000000, 0.000000, 0.000028) 35 O ( 0.000000, 0.000000, -0.000899) 36 O ( 0.000000, 0.000000, -0.000863) 37 O ( 0.000000, 0.000000, 0.048400) 38 O ( 0.000000, 0.000000, 0.001587) 39 O ( 0.000000, 0.000000, -0.000885) 40 O ( 0.000000, 0.000000, -0.000796) 41 O ( 0.000000, 0.000000, -0.152096) 42 O ( 0.000000, 0.000000, 0.017635) 43 O ( 0.000000, 0.000000, 0.017833) 44 O ( 0.000000, 0.000000, 0.136750) 45 O ( 0.000000, 0.000000, 0.138602) 46 O ( 0.000000, 0.000000, 0.136538) 47 Ru ( 0.000000, 0.000000, -0.141615) 48 Ru ( 0.000000, 0.000000, 0.558544) 49 Ru ( 0.000000, 0.000000, -0.067145) 50 Ru ( 0.000000, 0.000000, 0.014500) 51 Ru ( 0.000000, 0.000000, -0.015941) 52 Ru ( 0.000000, 0.000000, 0.086547) 53 Ru ( 0.000000, 0.000000, -0.013872) 54 Ru ( 0.000000, 0.000000, -0.655089) 55 Ru ( 0.000000, 0.000000, -0.134648) 56 Ru ( 0.000000, 0.000000, 0.572549) 57 Ru ( 0.000000, 0.000000, -0.078789) 58 Ru ( 0.000000, 0.000000, 0.012967) 59 Ru ( 0.000000, 0.000000, 0.131265) 60 Ru ( 0.000000, 0.000000, 0.038438) 61 Ru ( 0.000000, 0.000000, -0.091940) 62 Ru ( 0.000000, 0.000000, -0.433938) 63 Ru ( 0.000000, 0.000000, -0.143693) 64 Ru ( 0.000000, 0.000000, 0.556336) 65 Ru ( 0.000000, 0.000000, -0.077679) 66 Ru ( 0.000000, 0.000000, 0.039636) 67 Ru ( 0.000000, 0.000000, -0.013412) 68 Ru ( 0.000000, 0.000000, 0.013075) 69 Ru ( 0.000000, 0.000000, 0.145323) 70 O ( 0.000000, 0.000000, -0.077014) 71 O ( 0.000000, 0.000000, -0.009134) 72 O ( 0.000000, 0.000000, -0.004829) 73 Ni ( 0.000000, 0.000000, 0.900493) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +401.090172 Potential: -561.802825 External: +0.000000 XC: -386.907138 Entropy (-ST): -1.679691 Local: +23.547464 -------------------------- Free energy: -525.752019 Extrapolated: -524.912174 Dipole-layer corrected work functions: 5.654373, 6.644319 eV Spin contamination: 2.885222 electrons Fermi level: -6.14935 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.23627 0.23487 -6.21536 0.21976 0 341 -6.22746 0.22864 -6.14627 0.16410 0 342 -6.17353 0.18672 -6.09784 0.12467 0 343 -6.12195 0.14398 -6.04386 0.08610 1 340 -6.26501 0.25358 -6.15001 0.16722 1 341 -6.22332 0.22565 -6.11437 0.13782 1 342 -6.17973 0.19180 -6.10387 0.12941 1 343 -6.16482 0.17953 -6.06339 0.09914 No gap Forces in eV/Ang: 0 O 0.00078 0.00522 -0.35131 1 O -0.00119 -0.00369 0.41807 2 O -0.47104 0.00166 -0.67234 3 O 0.47048 0.00166 -0.67258 4 O -0.02328 -0.00316 0.08321 5 O 0.01208 0.06035 0.42522 6 O -0.00137 -0.00052 -0.07465 7 O 0.00314 -0.00097 -0.06687 8 O 0.00135 0.00573 -0.02325 9 O -0.00072 -0.01070 -0.07503 10 O -0.00516 -0.00022 0.02470 11 O -0.00699 0.00673 0.03332 12 O 0.00436 0.00110 0.04107 13 O 0.00857 0.01134 0.03157 14 O 0.00095 0.00283 -0.30605 15 O -0.00085 0.00039 0.42347 16 O -0.47579 -0.00291 -0.67308 17 O 0.47526 -0.00284 -0.67338 18 O -0.01484 -0.02838 0.03603 19 O 0.01243 -0.02460 0.24489 20 O -0.02634 -0.00538 -0.05603 21 O 0.02835 -0.00472 -0.04777 22 O -0.00502 0.00115 0.01416 23 O -0.00144 -0.00739 -0.00884 24 O 0.00352 0.00165 -0.04552 25 O -0.01258 -0.00114 -0.03730 26 O -0.00170 0.03989 -0.01853 27 O 0.03049 -0.01590 -0.05524 28 O -0.03974 -0.00925 -0.05490 29 O 0.00086 -0.00658 -0.35309 30 O -0.00095 0.01073 0.36667 31 O -0.46560 0.00127 -0.67384 32 O 0.46519 0.00123 -0.67425 33 O -0.02754 -0.00408 0.03962 34 O 0.01104 -0.03711 0.50165 35 O -0.03346 -0.00121 -0.04575 36 O 0.03522 -0.00161 -0.03784 37 O -0.00589 -0.00982 -0.00562 38 O -0.00629 0.00641 0.36468 39 O 0.01611 0.00941 -0.02061 40 O -0.03286 0.00659 -0.04215 41 O -0.01968 -0.03481 0.17409 42 O -0.00681 0.05508 0.04654 43 O 0.00791 0.05487 0.06390 44 O -0.00012 0.00879 1.49886 45 O -0.00018 -0.00663 1.49629 46 O -0.00023 0.00125 1.49088 47 Ru 0.00032 -0.00295 1.65489 48 Ru 0.00127 -0.00661 -2.45644 49 Ru 0.00419 0.04335 0.21473 50 Ru -0.00682 -0.00250 -0.35816 51 Ru -0.00319 -0.00341 0.07522 52 Ru -0.00550 -0.00248 -0.01526 53 Ru 0.00563 0.02090 0.03585 54 Ru 0.01210 0.01005 0.00737 55 Ru 0.00047 0.00414 1.64279 56 Ru 0.00148 0.02422 -2.44497 57 Ru 0.00258 -0.05008 0.18067 58 Ru -0.00668 0.03290 -0.34144 59 Ru 0.00015 0.00588 -0.01676 60 Ru -0.00301 0.03216 0.05157 61 Ru 0.00584 -0.02181 -0.00637 62 Ru -0.00494 0.03062 0.01378 63 Ru 0.00035 -0.00175 1.66151 64 Ru 0.00127 -0.02246 -2.43545 65 Ru 0.00312 -0.01366 0.29568 66 Ru -0.00505 -0.03504 -0.37632 67 Ru -0.00053 0.01170 0.06470 68 Ru -0.00629 -0.02690 0.03883 69 Ru 0.00417 -0.01260 -0.23104 70 O -0.00889 0.02061 -0.03601 71 O -0.02534 -0.05684 0.00780 72 O 0.00980 0.00543 0.04784 73 Ni -0.00379 0.00968 0.16005 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200465 0.020689 20.162082 ( 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 -0.005658 0.039567 23.336450 ( 0.0000, 0.0000, 0.0000) 9 O 3.198698 -0.005901 22.712015 ( 0.0000, 0.0000, 0.0000) 10 O 1.250618 1.562711 21.411704 ( 0.0000, 0.0000, 0.0000) 11 O 5.151189 1.561906 21.409050 ( 0.0000, 0.0000, 0.0000) 12 O -0.011708 0.107227 25.840986 ( 0.0000, 0.0000, 0.0000) 13 O 4.411118 1.529389 24.631264 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.199929 3.085465 20.154286 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004606 3.111057 23.363010 ( 0.0000, 0.0000, 0.0000) 23 O 3.198545 3.115246 22.744208 ( 0.0000, 0.0000, 0.0000) 24 O 1.244851 4.647712 21.406255 ( 0.0000, 0.0000, 0.0000) 25 O 5.156074 4.648352 21.403174 ( 0.0000, 0.0000, 0.0000) 26 O -0.009533 3.105909 25.766145 ( 0.0000, 0.0000, 0.0000) 27 O 4.402803 4.685533 24.685160 ( 0.0000, 0.0000, 0.0000) 28 O 1.976555 4.684918 24.680165 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200189 6.213191 20.149907 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005151 6.157565 23.359643 ( 0.0000, 0.0000, 0.0000) 38 O 3.198882 6.209720 22.588551 ( 0.0000, 0.0000, 0.0000) 39 O 1.246667 7.773029 21.413601 ( 0.0000, 0.0000, 0.0000) 40 O 5.153459 7.773235 21.413205 ( 0.0000, 0.0000, 0.0000) 41 O -0.014229 6.120811 25.885613 ( 0.0000, 0.0000, 0.0000) 42 O 4.407736 7.754682 24.702252 ( 0.0000, 0.0000, 0.0000) 43 O 1.972283 7.755507 24.696933 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002553 0.003840 21.429705 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201109 1.553083 21.462757 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190154 -0.033954 24.924595 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007897 1.504704 24.679536 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002568 3.105313 21.427189 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200689 4.615869 21.406602 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189822 3.094195 24.855168 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007969 4.714480 24.751874 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002185 6.207684 21.440845 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200621 7.810838 21.411329 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190211 6.232747 24.455286 ( 0.0000, 0.0000, 0.0000) 70 O 3.188898 3.062040 26.557063 ( 0.0000, 0.0000, 0.0000) 71 O 3.181495 0.078276 26.612112 ( 0.0000, 0.0000, 0.0000) 72 O 1.970731 1.531658 24.626430 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007746 7.783301 24.655953 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:02:14 -3.10 +inf -524.982794 3 1 +1.4049 iter: 2 05:03:15 -2.56 -2.62 -533.863666 3 1 +0.9066 iter: 3 05:04:16 -2.56 -1.65 -524.834824 3 1 +1.2183 iter: 4 05:05:16 -3.28 -2.99 -524.892930 3 1 +1.3721 iter: 5 05:06:17 -3.60 -3.45 -524.909186 3 1 +1.4049 iter: 6 05:07:18 -4.03 -3.36 -524.917281 3 1 +1.4266 iter: 7 05:08:18 -4.53 -3.43 -524.918141 3 1 +1.4145 iter: 8 05:09:19 -5.07 -3.68 -524.918247 2 1 +1.4039 iter: 9 05:10:19 -5.53 -3.65 -524.916693 2 1 +1.4065 iter: 10 05:11:20 -5.77 -3.89 -524.917322 2 1 +1.4078 iter: 11 05:12:20 -5.75 -3.94 -524.916796 2 1 +1.4099 iter: 12 05:13:21 -5.89 -4.05 -524.915598 2 1 +1.4116 iter: 13 05:14:21 -6.26 -3.89 -524.916411 2 1 +1.4160 iter: 14 05:15:22 -6.44 -4.05 -524.916469 2 1 +1.4086 iter: 15 05:16:22 -6.34 -3.98 -524.916200 2 1 +1.4129 iter: 16 05:17:23 -6.84 -4.51 -524.916199 2 1 +1.4155 iter: 17 05:18:23 -7.16 -4.40 -524.916367 2 1 +1.4167 iter: 18 05:19:24 -7.51 -4.52 -524.916247 2 1 +1.4174 Converged after 18 iterations. Dipole moment: (-56.118232, -62.840870, -0.325896) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.409325) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000405) 1 O ( 0.000000, 0.000000, 0.024429) 2 O ( 0.000000, 0.000000, -0.009394) 3 O ( 0.000000, 0.000000, -0.009419) 4 O ( 0.000000, 0.000000, 0.000961) 5 O ( 0.000000, 0.000000, 0.000453) 6 O ( 0.000000, 0.000000, -0.001318) 7 O ( 0.000000, 0.000000, -0.001290) 8 O ( 0.000000, 0.000000, 0.050865) 9 O ( 0.000000, 0.000000, 0.007898) 10 O ( 0.000000, 0.000000, 0.002174) 11 O ( 0.000000, 0.000000, 0.002355) 12 O ( 0.000000, 0.000000, -0.226349) 13 O ( 0.000000, 0.000000, -0.004864) 14 O ( 0.000000, 0.000000, 0.001466) 15 O ( 0.000000, 0.000000, 0.024286) 16 O ( 0.000000, 0.000000, -0.009379) 17 O ( 0.000000, 0.000000, -0.009399) 18 O ( 0.000000, 0.000000, 0.002078) 19 O ( 0.000000, 0.000000, -0.003470) 20 O ( 0.000000, 0.000000, -0.000956) 21 O ( 0.000000, 0.000000, -0.000934) 22 O ( 0.000000, 0.000000, 0.022523) 23 O ( 0.000000, 0.000000, 0.014150) 24 O ( 0.000000, 0.000000, 0.001548) 25 O ( 0.000000, 0.000000, 0.001666) 26 O ( 0.000000, 0.000000, -0.031711) 27 O ( 0.000000, 0.000000, 0.011145) 28 O ( 0.000000, 0.000000, 0.011172) 29 O ( 0.000000, 0.000000, -0.000096) 30 O ( 0.000000, 0.000000, 0.025274) 31 O ( 0.000000, 0.000000, -0.009224) 32 O ( 0.000000, 0.000000, -0.009235) 33 O ( 0.000000, 0.000000, -0.001875) 34 O ( 0.000000, 0.000000, 0.000069) 35 O ( 0.000000, 0.000000, -0.000875) 36 O ( 0.000000, 0.000000, -0.000849) 37 O ( 0.000000, 0.000000, 0.049097) 38 O ( 0.000000, 0.000000, 0.001839) 39 O ( 0.000000, 0.000000, -0.000637) 40 O ( 0.000000, 0.000000, -0.000550) 41 O ( 0.000000, 0.000000, -0.148274) 42 O ( 0.000000, 0.000000, 0.018098) 43 O ( 0.000000, 0.000000, 0.018277) 44 O ( 0.000000, 0.000000, 0.136678) 45 O ( 0.000000, 0.000000, 0.138724) 46 O ( 0.000000, 0.000000, 0.136921) 47 Ru ( 0.000000, 0.000000, -0.141385) 48 Ru ( 0.000000, 0.000000, 0.558170) 49 Ru ( 0.000000, 0.000000, -0.067363) 50 Ru ( 0.000000, 0.000000, 0.014512) 51 Ru ( 0.000000, 0.000000, -0.011458) 52 Ru ( 0.000000, 0.000000, 0.089794) 53 Ru ( 0.000000, 0.000000, -0.015097) 54 Ru ( 0.000000, 0.000000, -0.648404) 55 Ru ( 0.000000, 0.000000, -0.135416) 56 Ru ( 0.000000, 0.000000, 0.575039) 57 Ru ( 0.000000, 0.000000, -0.078637) 58 Ru ( 0.000000, 0.000000, 0.013005) 59 Ru ( 0.000000, 0.000000, 0.128262) 60 Ru ( 0.000000, 0.000000, 0.038917) 61 Ru ( 0.000000, 0.000000, -0.091477) 62 Ru ( 0.000000, 0.000000, -0.424547) 63 Ru ( 0.000000, 0.000000, -0.144025) 64 Ru ( 0.000000, 0.000000, 0.557454) 65 Ru ( 0.000000, 0.000000, -0.076803) 66 Ru ( 0.000000, 0.000000, 0.039276) 67 Ru ( 0.000000, 0.000000, -0.006557) 68 Ru ( 0.000000, 0.000000, 0.010101) 69 Ru ( 0.000000, 0.000000, 0.151839) 70 O ( 0.000000, 0.000000, -0.076115) 71 O ( 0.000000, 0.000000, -0.009797) 72 O ( 0.000000, 0.000000, -0.004802) 73 Ni ( 0.000000, 0.000000, 0.908503) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +400.586437 Potential: -561.386072 External: +0.000000 XC: -386.828343 Entropy (-ST): -1.680650 Local: +23.552056 -------------------------- Free energy: -525.756572 Extrapolated: -524.916247 Dipole-layer corrected work functions: 5.654059, 6.642800 eV Spin contamination: 2.849738 electrons Fermi level: -6.14843 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.24010 0.23812 -6.21383 0.21930 0 341 -6.22601 0.22826 -6.14336 0.16244 0 342 -6.17844 0.19149 -6.09661 0.12442 0 343 -6.12044 0.14350 -6.04231 0.08569 1 340 -6.26415 0.25361 -6.14819 0.16647 1 341 -6.22663 0.22870 -6.11232 0.13690 1 342 -6.18146 0.19394 -6.10095 0.12783 1 343 -6.16295 0.17875 -6.06103 0.09814 No gap Forces in eV/Ang: 0 O 0.00073 0.00490 -0.35120 1 O -0.00089 -0.00335 0.41560 2 O -0.47197 0.00174 -0.67045 3 O 0.47143 0.00174 -0.67064 4 O -0.01818 -0.04645 0.09895 5 O 0.01130 0.06694 0.42449 6 O 0.00184 -0.00208 -0.08381 7 O -0.00025 -0.00248 -0.07778 8 O 0.00379 -0.00411 -0.01949 9 O 0.00072 0.00252 -0.06228 10 O -0.02283 -0.00372 0.03162 11 O 0.00640 0.00410 0.03844 12 O 0.00438 0.01860 0.07520 13 O 0.01527 -0.00441 0.02598 14 O 0.00082 0.00377 -0.30580 15 O -0.00056 -0.00027 0.42192 16 O -0.47704 -0.00289 -0.67138 17 O 0.47655 -0.00281 -0.67164 18 O -0.00699 0.01646 0.06932 19 O 0.01157 -0.02946 0.24091 20 O -0.02672 -0.00797 -0.05908 21 O 0.02850 -0.00753 -0.05286 22 O -0.00369 -0.01063 0.01072 23 O -0.00120 -0.01404 -0.02144 24 O 0.00119 0.01255 -0.02400 25 O -0.01388 0.00957 -0.01793 26 O 0.00084 0.04322 -0.05292 27 O 0.00510 -0.00628 -0.02720 28 O -0.01936 0.00722 -0.01912 29 O 0.00077 -0.00671 -0.35282 30 O -0.00062 0.01153 0.36486 31 O -0.46673 0.00117 -0.67197 32 O 0.46635 0.00114 -0.67233 33 O -0.01622 -0.00554 0.11783 34 O 0.01037 -0.03646 0.50913 35 O -0.03475 0.00208 -0.04720 36 O 0.03617 0.00186 -0.04086 37 O -0.00500 0.02711 -0.01736 38 O -0.00666 0.00840 0.17926 39 O 0.03906 -0.00124 0.00898 40 O -0.04981 -0.00450 -0.00738 41 O 0.01451 -0.06866 0.12575 42 O 0.00201 0.04325 0.05781 43 O -0.00254 0.03774 0.07248 44 O -0.00006 0.00894 1.50020 45 O -0.00013 -0.00671 1.49776 46 O -0.00020 0.00137 1.49169 47 Ru 0.00034 -0.00299 1.66223 48 Ru 0.00108 -0.00705 -2.45624 49 Ru 0.00344 0.04627 0.21600 50 Ru -0.00663 -0.00429 -0.35651 51 Ru -0.00438 -0.00024 0.05988 52 Ru -0.00599 0.00227 -0.02510 53 Ru 0.00323 0.04721 0.01204 54 Ru 0.01068 0.04017 0.01798 55 Ru 0.00045 0.00427 1.65054 56 Ru 0.00126 0.02457 -2.44780 57 Ru 0.00191 -0.05368 0.16657 58 Ru -0.00659 0.03530 -0.34038 59 Ru -0.00225 0.00619 -0.01618 60 Ru -0.00362 0.03706 0.06532 61 Ru 0.00243 -0.03006 -0.01580 62 Ru -0.00258 0.01582 0.05564 63 Ru 0.00037 -0.00187 1.66879 64 Ru 0.00104 -0.02249 -2.43697 65 Ru 0.00246 -0.01496 0.26895 66 Ru -0.00488 -0.03633 -0.37334 67 Ru -0.00236 0.00812 0.02638 68 Ru -0.00733 -0.03634 0.03831 69 Ru 0.00143 -0.00793 -0.16873 70 O -0.00763 0.04013 -0.03570 71 O -0.01833 -0.05497 0.01779 72 O -0.00600 -0.01146 0.03733 73 Ni -0.00027 0.00149 0.08073 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199758 0.021334 20.164001 ( 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 -0.005618 0.039766 23.336284 ( 0.0000, 0.0000, 0.0000) 9 O 3.198649 -0.006534 22.709684 ( 0.0000, 0.0000, 0.0000) 10 O 1.250336 1.562874 21.412655 ( 0.0000, 0.0000, 0.0000) 11 O 5.150904 1.562281 21.410286 ( 0.0000, 0.0000, 0.0000) 12 O -0.011589 0.107989 25.842753 ( 0.0000, 0.0000, 0.0000) 13 O 4.411410 1.529485 24.632718 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.199474 3.083875 20.154606 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004774 3.111214 23.363732 ( 0.0000, 0.0000, 0.0000) 23 O 3.198479 3.114981 22.744121 ( 0.0000, 0.0000, 0.0000) 24 O 1.245100 4.647631 21.404290 ( 0.0000, 0.0000, 0.0000) 25 O 5.155414 4.648176 21.401496 ( 0.0000, 0.0000, 0.0000) 26 O -0.009695 3.107341 25.765397 ( 0.0000, 0.0000, 0.0000) 27 O 4.403478 4.685075 24.682506 ( 0.0000, 0.0000, 0.0000) 28 O 1.975556 4.684846 24.677857 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199455 6.212966 20.150407 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005458 6.157178 23.360596 ( 0.0000, 0.0000, 0.0000) 38 O 3.198474 6.209978 22.594553 ( 0.0000, 0.0000, 0.0000) 39 O 1.246719 7.773320 21.412979 ( 0.0000, 0.0000, 0.0000) 40 O 5.152809 7.773408 21.411797 ( 0.0000, 0.0000, 0.0000) 41 O -0.014737 6.118939 25.892737 ( 0.0000, 0.0000, 0.0000) 42 O 4.407729 7.756088 24.703662 ( 0.0000, 0.0000, 0.0000) 43 O 1.972361 7.756710 24.699116 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002313 0.004048 21.431541 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200852 1.553283 21.462961 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190485 -0.033312 24.926701 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007367 1.505072 24.679634 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002465 3.105489 21.426959 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200509 4.616273 21.407076 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190120 3.094067 24.854942 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008079 4.716906 24.753836 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002022 6.207782 21.442724 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200269 7.809887 21.411717 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190228 6.232734 24.452375 ( 0.0000, 0.0000, 0.0000) 70 O 3.188660 3.062586 26.556589 ( 0.0000, 0.0000, 0.0000) 71 O 3.180706 0.076450 26.614107 ( 0.0000, 0.0000, 0.0000) 72 O 1.971238 1.531705 24.628536 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007844 7.783710 24.663891 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:21:42 -3.10 +inf -525.298229 3 1 +1.2273 iter: 2 05:22:42 -2.00 -2.33 -564.664902 3 1 +0.3222 iter: 3 05:23:42 -2.11 -1.36 -524.767889 4 1 +1.3294 iter: 4 05:24:43 -2.91 -2.98 -524.895374 3 1 +1.4931 iter: 5 05:25:43 -3.36 -3.16 -524.910203 3 1 +1.4777 iter: 6 05:26:43 -3.78 -3.26 -524.919756 3 1 +1.4808 iter: 7 05:27:44 -4.06 -3.30 -524.920373 2 1 +1.4595 iter: 8 05:28:44 -4.78 -3.64 -524.919617 2 1 +1.4592 iter: 9 05:29:45 -5.06 -3.66 -524.920934 2 1 +1.4556 iter: 10 05:30:45 -5.43 -3.90 -524.921212 2 1 +1.4559 iter: 11 05:31:45 -5.75 -3.95 -524.919837 3 1 +1.4489 iter: 12 05:32:46 -6.00 -3.85 -524.920642 2 1 +1.4552 iter: 13 05:33:46 -6.16 -4.16 -524.921119 2 1 +1.4549 iter: 14 05:34:47 -6.31 -3.96 -524.919679 2 1 +1.4590 iter: 15 05:35:47 -6.44 -3.95 -524.920168 2 1 +1.4605 iter: 16 05:36:48 -6.47 -4.15 -524.920528 2 1 +1.4618 iter: 17 05:37:48 -7.07 -4.52 -524.920392 2 1 +1.4614 iter: 18 05:38:48 -7.38 -4.56 -524.920493 2 1 +1.4632 iter: 19 05:39:49 -7.46 -4.42 -524.920716 2 1 +1.4636 Converged after 19 iterations. Dipole moment: (-56.055993, -62.840319, -0.326061) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.456162) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000398) 1 O ( 0.000000, 0.000000, 0.024270) 2 O ( 0.000000, 0.000000, -0.009391) 3 O ( 0.000000, 0.000000, -0.009414) 4 O ( 0.000000, 0.000000, 0.001094) 5 O ( 0.000000, 0.000000, 0.000498) 6 O ( 0.000000, 0.000000, -0.001294) 7 O ( 0.000000, 0.000000, -0.001275) 8 O ( 0.000000, 0.000000, 0.051669) 9 O ( 0.000000, 0.000000, 0.007820) 10 O ( 0.000000, 0.000000, 0.002204) 11 O ( 0.000000, 0.000000, 0.002379) 12 O ( 0.000000, 0.000000, -0.221223) 13 O ( 0.000000, 0.000000, -0.004806) 14 O ( 0.000000, 0.000000, 0.001348) 15 O ( 0.000000, 0.000000, 0.024144) 16 O ( 0.000000, 0.000000, -0.009399) 17 O ( 0.000000, 0.000000, -0.009416) 18 O ( 0.000000, 0.000000, 0.002204) 19 O ( 0.000000, 0.000000, -0.003368) 20 O ( 0.000000, 0.000000, -0.000935) 21 O ( 0.000000, 0.000000, -0.000922) 22 O ( 0.000000, 0.000000, 0.022197) 23 O ( 0.000000, 0.000000, 0.013766) 24 O ( 0.000000, 0.000000, 0.001575) 25 O ( 0.000000, 0.000000, 0.001707) 26 O ( 0.000000, 0.000000, -0.029936) 27 O ( 0.000000, 0.000000, 0.010791) 28 O ( 0.000000, 0.000000, 0.010827) 29 O ( 0.000000, 0.000000, -0.000097) 30 O ( 0.000000, 0.000000, 0.025112) 31 O ( 0.000000, 0.000000, -0.009220) 32 O ( 0.000000, 0.000000, -0.009229) 33 O ( 0.000000, 0.000000, -0.001800) 34 O ( 0.000000, 0.000000, 0.000097) 35 O ( 0.000000, 0.000000, -0.000869) 36 O ( 0.000000, 0.000000, -0.000853) 37 O ( 0.000000, 0.000000, 0.049577) 38 O ( 0.000000, 0.000000, 0.002024) 39 O ( 0.000000, 0.000000, -0.000449) 40 O ( 0.000000, 0.000000, -0.000364) 41 O ( 0.000000, 0.000000, -0.142958) 42 O ( 0.000000, 0.000000, 0.018060) 43 O ( 0.000000, 0.000000, 0.018225) 44 O ( 0.000000, 0.000000, 0.135862) 45 O ( 0.000000, 0.000000, 0.138127) 46 O ( 0.000000, 0.000000, 0.136576) 47 Ru ( 0.000000, 0.000000, -0.140842) 48 Ru ( 0.000000, 0.000000, 0.554884) 49 Ru ( 0.000000, 0.000000, -0.067521) 50 Ru ( 0.000000, 0.000000, 0.014839) 51 Ru ( 0.000000, 0.000000, -0.008319) 52 Ru ( 0.000000, 0.000000, 0.090971) 53 Ru ( 0.000000, 0.000000, -0.015453) 54 Ru ( 0.000000, 0.000000, -0.636471) 55 Ru ( 0.000000, 0.000000, -0.135741) 56 Ru ( 0.000000, 0.000000, 0.574521) 57 Ru ( 0.000000, 0.000000, -0.078549) 58 Ru ( 0.000000, 0.000000, 0.013211) 59 Ru ( 0.000000, 0.000000, 0.124603) 60 Ru ( 0.000000, 0.000000, 0.038877) 61 Ru ( 0.000000, 0.000000, -0.088972) 62 Ru ( 0.000000, 0.000000, -0.412263) 63 Ru ( 0.000000, 0.000000, -0.144333) 64 Ru ( 0.000000, 0.000000, 0.555460) 65 Ru ( 0.000000, 0.000000, -0.076315) 66 Ru ( 0.000000, 0.000000, 0.039069) 67 Ru ( 0.000000, 0.000000, -0.000465) 68 Ru ( 0.000000, 0.000000, 0.007359) 69 Ru ( 0.000000, 0.000000, 0.151915) 70 O ( 0.000000, 0.000000, -0.073672) 71 O ( 0.000000, 0.000000, -0.010042) 72 O ( 0.000000, 0.000000, -0.004770) 73 Ni ( 0.000000, 0.000000, 0.911552) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +400.471646 Potential: -561.302417 External: +0.000000 XC: -386.800850 Entropy (-ST): -1.680137 Local: +23.550973 -------------------------- Free energy: -525.760785 Extrapolated: -524.920716 Dipole-layer corrected work functions: 5.653326, 6.642566 eV Spin contamination: 2.797871 electrons Fermi level: -6.14795 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.24335 0.24064 -6.21231 0.21852 0 341 -6.22507 0.22793 -6.14058 0.16053 0 342 -6.18166 0.19450 -6.09649 0.12471 0 343 -6.12016 0.14366 -6.04123 0.08531 1 340 -6.26263 0.25298 -6.14801 0.16672 1 341 -6.22795 0.22999 -6.11022 0.13560 1 342 -6.18261 0.19527 -6.09561 0.12402 1 343 -6.16312 0.17929 -6.05826 0.09656 No gap Forces in eV/Ang: 0 O 0.00067 0.00503 -0.35229 1 O -0.00048 -0.00294 0.41414 2 O -0.47159 0.00187 -0.66957 3 O 0.47107 0.00186 -0.66970 4 O -0.01001 -0.06070 0.06541 5 O 0.01037 0.06972 0.43678 6 O 0.00168 -0.00355 -0.08240 7 O -0.00031 -0.00362 -0.07789 8 O 0.00409 -0.00032 0.02067 9 O 0.00071 0.00825 -0.02585 10 O -0.03165 -0.00377 0.02818 11 O 0.01322 0.00106 0.03167 12 O 0.00532 0.03268 0.07530 13 O 0.01239 -0.01280 0.01116 14 O 0.00072 0.00447 -0.30684 15 O -0.00031 -0.00125 0.42156 16 O -0.47700 -0.00278 -0.67069 17 O 0.47656 -0.00271 -0.67088 18 O -0.00313 0.04867 0.06804 19 O 0.01098 -0.03290 0.23815 20 O -0.02685 -0.00797 -0.05689 21 O 0.02836 -0.00790 -0.05221 22 O -0.00243 -0.00787 0.00061 23 O -0.00192 -0.01355 -0.00923 24 O -0.00726 0.01363 -0.00101 25 O -0.00500 0.01145 0.00254 26 O 0.00328 0.03170 -0.04799 27 O -0.01406 0.00257 -0.01558 28 O 0.00821 0.01773 -0.00129 29 O 0.00068 -0.00687 -0.35338 30 O -0.00027 0.01214 0.36440 31 O -0.46656 0.00095 -0.67105 32 O 0.46621 0.00092 -0.67135 33 O -0.00894 -0.00398 0.12310 34 O 0.00994 -0.03268 0.52082 35 O -0.03579 0.00242 -0.04413 36 O 0.03684 0.00225 -0.03935 37 O -0.00484 0.02842 0.00087 38 O -0.00195 -0.00919 -0.02875 39 O 0.02890 -0.00602 0.02819 40 O -0.03230 -0.00868 0.02186 41 O 0.01022 -0.07059 0.12137 42 O 0.00776 0.01986 0.05177 43 O -0.00146 0.00988 0.06363 44 O -0.00002 0.00854 1.50364 45 O -0.00007 -0.00612 1.50099 46 O -0.00018 0.00144 1.49445 47 Ru 0.00035 -0.00306 1.66314 48 Ru 0.00088 -0.00734 -2.45217 49 Ru 0.00226 0.04753 0.23600 50 Ru -0.00623 -0.00786 -0.35042 51 Ru -0.00637 -0.01218 0.02277 52 Ru -0.00763 0.00079 -0.02549 53 Ru 0.00125 0.04173 0.01874 54 Ru 0.00590 0.02997 0.02110 55 Ru 0.00042 0.00435 1.65189 56 Ru 0.00104 0.02455 -2.44646 57 Ru 0.00107 -0.05480 0.17650 58 Ru -0.00623 0.03829 -0.33520 59 Ru -0.00515 0.01403 -0.00479 60 Ru -0.00608 0.01885 0.05998 61 Ru -0.00171 -0.02068 -0.02347 62 Ru -0.00366 0.01704 0.04808 63 Ru 0.00038 -0.00188 1.66974 64 Ru 0.00079 -0.02212 -2.43409 65 Ru 0.00155 -0.01697 0.28119 66 Ru -0.00465 -0.03713 -0.36382 67 Ru -0.00474 0.00625 -0.01699 68 Ru -0.00742 -0.02568 0.03912 69 Ru -0.00165 0.01289 -0.00557 70 O -0.00493 0.04605 -0.02369 71 O -0.01028 -0.03967 0.02528 72 O -0.01097 -0.01573 0.01743 73 Ni 0.00098 0.00792 0.04067 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198836 0.021931 20.166251 ( 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 -0.005536 0.040908 23.336600 ( 0.0000, 0.0000, 0.0000) 9 O 3.198569 -0.007271 22.707007 ( 0.0000, 0.0000, 0.0000) 10 O 1.249550 1.563270 21.414013 ( 0.0000, 0.0000, 0.0000) 11 O 5.150689 1.562911 21.411992 ( 0.0000, 0.0000, 0.0000) 12 O -0.011401 0.110676 25.846827 ( 0.0000, 0.0000, 0.0000) 13 O 4.411825 1.528788 24.634701 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198883 3.082233 20.155160 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005006 3.111438 23.364644 ( 0.0000, 0.0000, 0.0000) 23 O 3.198338 3.114649 22.744685 ( 0.0000, 0.0000, 0.0000) 24 O 1.245139 4.647393 21.401976 ( 0.0000, 0.0000, 0.0000) 25 O 5.154644 4.647841 21.399540 ( 0.0000, 0.0000, 0.0000) 26 O -0.009891 3.109271 25.763083 ( 0.0000, 0.0000, 0.0000) 27 O 4.403672 4.685185 24.679687 ( 0.0000, 0.0000, 0.0000) 28 O 1.975110 4.685606 24.675863 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198447 6.212573 20.151838 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005858 6.155935 23.362236 ( 0.0000, 0.0000, 0.0000) 38 O 3.197984 6.209777 22.595696 ( 0.0000, 0.0000, 0.0000) 39 O 1.246755 7.773633 21.412809 ( 0.0000, 0.0000, 0.0000) 40 O 5.151963 7.773537 21.410765 ( 0.0000, 0.0000, 0.0000) 41 O -0.015477 6.114915 25.904885 ( 0.0000, 0.0000, 0.0000) 42 O 4.408047 7.757434 24.706381 ( 0.0000, 0.0000, 0.0000) 43 O 1.972425 7.757652 24.703063 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001868 0.004350 21.433293 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200371 1.553567 21.463050 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190978 -0.032214 24.931193 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006637 1.505723 24.679953 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002190 3.105939 21.427228 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200117 4.615946 21.406919 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190501 3.093620 24.854802 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008211 4.720507 24.758068 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001680 6.207556 21.444264 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199676 7.809194 21.411372 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190250 6.233199 24.446601 ( 0.0000, 0.0000, 0.0000) 70 O 3.188430 3.063380 26.556334 ( 0.0000, 0.0000, 0.0000) 71 O 3.179638 0.074686 26.618395 ( 0.0000, 0.0000, 0.0000) 72 O 1.971931 1.531047 24.631355 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007869 7.784577 24.674366 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:42:07 -2.82 +inf -524.994947 3 1 +1.5365 iter: 2 05:43:07 -2.51 -2.62 -534.224498 3 1 +1.0844 iter: 3 05:44:08 -2.51 -1.64 -524.851140 3 1 +1.4132 iter: 4 05:45:08 -3.23 -2.87 -524.908137 3 1 +1.4982 iter: 5 05:46:09 -3.65 -3.25 -524.925325 3 1 +1.5576 iter: 6 05:47:10 -4.00 -3.19 -524.923748 3 1 +1.5395 iter: 7 05:48:11 -4.55 -3.44 -524.926873 2 1 +1.5303 iter: 8 05:49:11 -5.04 -3.68 -524.926260 2 1 +1.5186 iter: 9 05:50:12 -5.42 -3.70 -524.924458 2 1 +1.5233 iter: 10 05:51:12 -5.70 -3.74 -524.925542 2 1 +1.5238 iter: 11 05:52:13 -5.67 -3.92 -524.925159 3 1 +1.5191 iter: 12 05:53:09 -6.02 -3.84 -524.925341 2 1 +1.5259 iter: 13 05:54:06 -6.24 -4.07 -524.924407 2 1 +1.5273 iter: 14 05:55:06 -6.39 -3.93 -524.925458 2 1 +1.5278 iter: 15 05:56:07 -6.45 -4.21 -524.925156 2 1 +1.5290 iter: 16 05:57:08 -6.41 -4.36 -524.925061 2 1 +1.5326 iter: 17 05:58:08 -6.90 -4.31 -524.925171 2 1 +1.5324 iter: 18 05:59:09 -7.39 -4.51 -524.925257 2 1 +1.5344 iter: 19 06:00:10 -7.60 -4.44 -524.924949 2 1 +1.5347 Converged after 19 iterations. Dipole moment: (-55.962949, -62.979645, -0.324657) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.525830) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000481) 1 O ( 0.000000, 0.000000, 0.024326) 2 O ( 0.000000, 0.000000, -0.009366) 3 O ( 0.000000, 0.000000, -0.009387) 4 O ( 0.000000, 0.000000, 0.001177) 5 O ( 0.000000, 0.000000, 0.000518) 6 O ( 0.000000, 0.000000, -0.001294) 7 O ( 0.000000, 0.000000, -0.001286) 8 O ( 0.000000, 0.000000, 0.053680) 9 O ( 0.000000, 0.000000, 0.007938) 10 O ( 0.000000, 0.000000, 0.002181) 11 O ( 0.000000, 0.000000, 0.002349) 12 O ( 0.000000, 0.000000, -0.217690) 13 O ( 0.000000, 0.000000, -0.004661) 14 O ( 0.000000, 0.000000, 0.001286) 15 O ( 0.000000, 0.000000, 0.024224) 16 O ( 0.000000, 0.000000, -0.009410) 17 O ( 0.000000, 0.000000, -0.009422) 18 O ( 0.000000, 0.000000, 0.002257) 19 O ( 0.000000, 0.000000, -0.003353) 20 O ( 0.000000, 0.000000, -0.000945) 21 O ( 0.000000, 0.000000, -0.000942) 22 O ( 0.000000, 0.000000, 0.022564) 23 O ( 0.000000, 0.000000, 0.013842) 24 O ( 0.000000, 0.000000, 0.001554) 25 O ( 0.000000, 0.000000, 0.001702) 26 O ( 0.000000, 0.000000, -0.027426) 27 O ( 0.000000, 0.000000, 0.010610) 28 O ( 0.000000, 0.000000, 0.010672) 29 O ( 0.000000, 0.000000, -0.000021) 30 O ( 0.000000, 0.000000, 0.025169) 31 O ( 0.000000, 0.000000, -0.009197) 32 O ( 0.000000, 0.000000, -0.009203) 33 O ( 0.000000, 0.000000, -0.001753) 34 O ( 0.000000, 0.000000, 0.000116) 35 O ( 0.000000, 0.000000, -0.000889) 36 O ( 0.000000, 0.000000, -0.000886) 37 O ( 0.000000, 0.000000, 0.051044) 38 O ( 0.000000, 0.000000, 0.002135) 39 O ( 0.000000, 0.000000, -0.000175) 40 O ( 0.000000, 0.000000, -0.000093) 41 O ( 0.000000, 0.000000, -0.138230) 42 O ( 0.000000, 0.000000, 0.017970) 43 O ( 0.000000, 0.000000, 0.018114) 44 O ( 0.000000, 0.000000, 0.136221) 45 O ( 0.000000, 0.000000, 0.138730) 46 O ( 0.000000, 0.000000, 0.137359) 47 Ru ( 0.000000, 0.000000, -0.140256) 48 Ru ( 0.000000, 0.000000, 0.555486) 49 Ru ( 0.000000, 0.000000, -0.067773) 50 Ru ( 0.000000, 0.000000, 0.014747) 51 Ru ( 0.000000, 0.000000, -0.003944) 52 Ru ( 0.000000, 0.000000, 0.092352) 53 Ru ( 0.000000, 0.000000, -0.016217) 54 Ru ( 0.000000, 0.000000, -0.626760) 55 Ru ( 0.000000, 0.000000, -0.136129) 56 Ru ( 0.000000, 0.000000, 0.577701) 57 Ru ( 0.000000, 0.000000, -0.078626) 58 Ru ( 0.000000, 0.000000, 0.012960) 59 Ru ( 0.000000, 0.000000, 0.123366) 60 Ru ( 0.000000, 0.000000, 0.038856) 61 Ru ( 0.000000, 0.000000, -0.089945) 62 Ru ( 0.000000, 0.000000, -0.400173) 63 Ru ( 0.000000, 0.000000, -0.144941) 64 Ru ( 0.000000, 0.000000, 0.557024) 65 Ru ( 0.000000, 0.000000, -0.076422) 66 Ru ( 0.000000, 0.000000, 0.038799) 67 Ru ( 0.000000, 0.000000, 0.007849) 68 Ru ( 0.000000, 0.000000, 0.005044) 69 Ru ( 0.000000, 0.000000, 0.150546) 70 O ( 0.000000, 0.000000, -0.074123) 71 O ( 0.000000, 0.000000, -0.010822) 72 O ( 0.000000, 0.000000, -0.004657) 73 Ni ( 0.000000, 0.000000, 0.923719) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +400.418075 Potential: -561.285082 External: +0.000000 XC: -386.769339 Entropy (-ST): -1.678769 Local: +23.550782 -------------------------- Free energy: -525.764334 Extrapolated: -524.924949 Dipole-layer corrected work functions: 5.654187, 6.639167 eV Spin contamination: 2.752087 electrons Fermi level: -6.14668 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.24837 0.24479 -6.21107 0.21855 0 341 -6.22430 0.22829 -6.13719 0.15877 0 342 -6.18728 0.20005 -6.09439 0.12406 0 343 -6.11953 0.14418 -6.03896 0.08468 1 340 -6.26147 0.25305 -6.14599 0.16609 1 341 -6.23210 0.23382 -6.10760 0.13451 1 342 -6.18354 0.19704 -6.08806 0.11917 1 343 -6.16096 0.17855 -6.05216 0.09329 No gap Forces in eV/Ang: 0 O 0.00059 0.00542 -0.35290 1 O 0.00000 -0.00285 0.41573 2 O -0.47235 0.00203 -0.66948 3 O 0.47188 0.00200 -0.66954 4 O -0.00147 -0.06192 0.01921 5 O 0.00902 0.07025 0.44456 6 O 0.00019 -0.00503 -0.08096 7 O 0.00081 -0.00472 -0.07822 8 O 0.00430 0.00600 0.04962 9 O -0.00012 0.00946 0.00381 10 O -0.03040 -0.00590 0.01988 11 O 0.01003 -0.00463 0.01909 12 O 0.00869 0.03359 0.06567 13 O -0.00019 -0.01038 0.00324 14 O 0.00057 0.00517 -0.30770 15 O -0.00003 -0.00184 0.42363 16 O -0.47806 -0.00275 -0.67079 17 O 0.47768 -0.00268 -0.67091 18 O 0.00065 0.06900 0.04651 19 O 0.01006 -0.03632 0.23724 20 O -0.02837 -0.00777 -0.05420 21 O 0.02942 -0.00820 -0.05146 22 O -0.00096 -0.00249 -0.00785 23 O -0.00321 -0.01455 0.00304 24 O -0.01163 0.01276 0.01871 25 O -0.00297 0.01022 0.01831 26 O 0.01200 0.01475 -0.02708 27 O -0.01626 0.01243 -0.00920 28 O 0.01870 0.02342 0.00888 29 O 0.00056 -0.00710 -0.35383 30 O 0.00017 0.01290 0.36597 31 O -0.46744 0.00077 -0.67096 32 O 0.46716 0.00076 -0.67117 33 O 0.00040 -0.00125 0.08684 34 O 0.00919 -0.02585 0.52877 35 O -0.03820 0.00243 -0.04021 36 O 0.03875 0.00241 -0.03744 37 O -0.00431 0.03079 0.01835 38 O 0.00269 -0.01011 -0.12327 39 O 0.01255 -0.00924 0.03970 40 O -0.01541 -0.01019 0.04244 41 O 0.01793 -0.07563 0.05874 42 O 0.01186 0.00412 0.04002 43 O 0.00173 -0.01242 0.03930 44 O 0.00005 0.00832 1.49999 45 O 0.00001 -0.00565 1.49751 46 O -0.00015 0.00149 1.49053 47 Ru 0.00035 -0.00288 1.66381 48 Ru 0.00060 -0.00761 -2.45200 49 Ru 0.00066 0.05036 0.24796 50 Ru -0.00541 -0.01037 -0.34713 51 Ru -0.00709 -0.01807 -0.00433 52 Ru -0.00891 -0.00364 -0.02209 53 Ru -0.00082 0.01766 0.00138 54 Ru 0.00001 0.01834 0.00692 55 Ru 0.00036 0.00440 1.65307 56 Ru 0.00075 0.02454 -2.44821 57 Ru 0.00014 -0.05775 0.17884 58 Ru -0.00546 0.03926 -0.33299 59 Ru -0.00876 0.01293 -0.00061 60 Ru -0.00705 -0.00689 0.04881 61 Ru -0.00446 -0.00080 -0.05336 62 Ru -0.00337 0.01939 0.00402 63 Ru 0.00038 -0.00213 1.67032 64 Ru 0.00045 -0.02182 -2.43419 65 Ru 0.00029 -0.02003 0.29010 66 Ru -0.00405 -0.03724 -0.35711 67 Ru -0.00574 0.00711 -0.04804 68 Ru -0.00549 -0.00492 0.03695 69 Ru -0.00150 0.03462 0.13356 70 O -0.00143 0.05124 -0.00638 71 O 0.00113 -0.02459 0.04785 72 O -0.01305 -0.01065 -0.00125 73 Ni 0.00417 0.00769 -0.00428 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198405 0.020568 20.167990 ( 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 -0.005403 0.041187 23.337532 ( 0.0000, 0.0000, 0.0000) 9 O 3.198548 -0.007288 22.705834 ( 0.0000, 0.0000, 0.0000) 10 O 1.248627 1.563210 21.414998 ( 0.0000, 0.0000, 0.0000) 11 O 5.150846 1.563003 21.413114 ( 0.0000, 0.0000, 0.0000) 12 O -0.011135 0.111985 25.849502 ( 0.0000, 0.0000, 0.0000) 13 O 4.412024 1.528509 24.635470 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198650 3.083219 20.156727 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005119 3.111409 23.364811 ( 0.0000, 0.0000, 0.0000) 23 O 3.198231 3.114173 22.744698 ( 0.0000, 0.0000, 0.0000) 24 O 1.244938 4.647676 21.401492 ( 0.0000, 0.0000, 0.0000) 25 O 5.154293 4.648021 21.399197 ( 0.0000, 0.0000, 0.0000) 26 O -0.009709 3.110402 25.761756 ( 0.0000, 0.0000, 0.0000) 27 O 4.403597 4.685316 24.678415 ( 0.0000, 0.0000, 0.0000) 28 O 1.975073 4.686194 24.675176 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198032 6.212423 20.154587 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006098 6.156425 23.362910 ( 0.0000, 0.0000, 0.0000) 38 O 3.197854 6.209592 22.596449 ( 0.0000, 0.0000, 0.0000) 39 O 1.247263 7.773558 21.413500 ( 0.0000, 0.0000, 0.0000) 40 O 5.151104 7.773374 21.411131 ( 0.0000, 0.0000, 0.0000) 41 O -0.015348 6.112085 25.910160 ( 0.0000, 0.0000, 0.0000) 42 O 4.408329 7.758323 24.708241 ( 0.0000, 0.0000, 0.0000) 43 O 1.972510 7.758095 24.705357 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001586 0.004011 21.434249 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200031 1.553562 21.462452 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191116 -0.031306 24.932418 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006363 1.506459 24.680308 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001944 3.106373 21.427107 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199860 4.616126 21.408482 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190534 3.093295 24.853592 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008354 4.721925 24.759337 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001471 6.207763 21.444094 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199370 7.808548 21.412496 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190249 6.233869 24.446372 ( 0.0000, 0.0000, 0.0000) 70 O 3.188259 3.064912 26.555759 ( 0.0000, 0.0000, 0.0000) 71 O 3.179217 0.073192 26.620348 ( 0.0000, 0.0000, 0.0000) 72 O 1.971836 1.530707 24.632367 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007821 7.784980 24.677884 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:02:28 -3.26 +inf -525.794110 3 1 +1.1050 iter: 2 06:03:29 -1.64 -2.14 -604.856033 33 1 +0.1403 iter: 3 06:04:30 -1.82 -1.25 -524.787747 37 1 +1.4903 iter: 4 06:05:30 -2.65 -2.75 -524.917589 3 1 +1.6456 iter: 5 06:06:30 -3.08 -2.86 -524.918288 3 1 +1.6089 iter: 6 06:07:31 -3.53 -3.11 -524.926548 3 1 +1.6111 iter: 7 06:08:31 -3.86 -3.32 -524.928045 3 1 +1.5726 iter: 8 06:09:31 -4.62 -3.64 -524.925679 2 1 +1.5712 iter: 9 06:10:32 -4.84 -3.45 -524.927486 2 1 +1.5638 iter: 10 06:11:32 -5.41 -3.90 -524.927315 2 1 +1.5644 iter: 11 06:12:33 -5.59 -3.90 -524.927659 2 1 +1.5571 iter: 12 06:13:33 -6.07 -3.85 -524.927637 2 1 +1.5607 iter: 13 06:14:34 -6.37 -4.08 -524.926537 2 1 +1.5626 iter: 14 06:15:34 -6.61 -4.08 -524.926970 2 1 +1.5638 iter: 15 06:16:34 -6.50 -4.30 -524.926969 2 1 +1.5658 iter: 16 06:17:35 -6.82 -4.58 -524.926925 2 1 +1.5675 iter: 17 06:18:35 -7.24 -4.44 -524.927134 2 1 +1.5670 iter: 18 06:19:35 -7.38 -4.60 -524.927193 2 1 +1.5689 iter: 19 06:20:36 -7.81 -4.57 -524.927146 2 1 +1.5692 Converged after 19 iterations. Dipole moment: (-55.961917, -62.894520, -0.326110) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.562308) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000488) 1 O ( 0.000000, 0.000000, 0.024125) 2 O ( 0.000000, 0.000000, -0.009350) 3 O ( 0.000000, 0.000000, -0.009368) 4 O ( 0.000000, 0.000000, 0.001226) 5 O ( 0.000000, 0.000000, 0.000487) 6 O ( 0.000000, 0.000000, -0.001279) 7 O ( 0.000000, 0.000000, -0.001277) 8 O ( 0.000000, 0.000000, 0.054651) 9 O ( 0.000000, 0.000000, 0.007878) 10 O ( 0.000000, 0.000000, 0.002145) 11 O ( 0.000000, 0.000000, 0.002304) 12 O ( 0.000000, 0.000000, -0.214120) 13 O ( 0.000000, 0.000000, -0.004511) 14 O ( 0.000000, 0.000000, 0.001192) 15 O ( 0.000000, 0.000000, 0.024039) 16 O ( 0.000000, 0.000000, -0.009429) 17 O ( 0.000000, 0.000000, -0.009438) 18 O ( 0.000000, 0.000000, 0.002316) 19 O ( 0.000000, 0.000000, -0.003287) 20 O ( 0.000000, 0.000000, -0.000940) 21 O ( 0.000000, 0.000000, -0.000943) 22 O ( 0.000000, 0.000000, 0.022254) 23 O ( 0.000000, 0.000000, 0.013636) 24 O ( 0.000000, 0.000000, 0.001521) 25 O ( 0.000000, 0.000000, 0.001676) 26 O ( 0.000000, 0.000000, -0.025053) 27 O ( 0.000000, 0.000000, 0.010310) 28 O ( 0.000000, 0.000000, 0.010396) 29 O ( 0.000000, 0.000000, -0.000024) 30 O ( 0.000000, 0.000000, 0.024941) 31 O ( 0.000000, 0.000000, -0.009184) 32 O ( 0.000000, 0.000000, -0.009188) 33 O ( 0.000000, 0.000000, -0.001687) 34 O ( 0.000000, 0.000000, 0.000062) 35 O ( 0.000000, 0.000000, -0.000886) 36 O ( 0.000000, 0.000000, -0.000890) 37 O ( 0.000000, 0.000000, 0.051870) 38 O ( 0.000000, 0.000000, 0.002038) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000077) 41 O ( 0.000000, 0.000000, -0.133445) 42 O ( 0.000000, 0.000000, 0.017638) 43 O ( 0.000000, 0.000000, 0.017760) 44 O ( 0.000000, 0.000000, 0.135569) 45 O ( 0.000000, 0.000000, 0.138235) 46 O ( 0.000000, 0.000000, 0.136868) 47 Ru ( 0.000000, 0.000000, -0.139054) 48 Ru ( 0.000000, 0.000000, 0.552278) 49 Ru ( 0.000000, 0.000000, -0.067787) 50 Ru ( 0.000000, 0.000000, 0.014939) 51 Ru ( 0.000000, 0.000000, -0.002063) 52 Ru ( 0.000000, 0.000000, 0.092405) 53 Ru ( 0.000000, 0.000000, -0.016214) 54 Ru ( 0.000000, 0.000000, -0.613992) 55 Ru ( 0.000000, 0.000000, -0.135887) 56 Ru ( 0.000000, 0.000000, 0.575615) 57 Ru ( 0.000000, 0.000000, -0.078611) 58 Ru ( 0.000000, 0.000000, 0.013068) 59 Ru ( 0.000000, 0.000000, 0.119805) 60 Ru ( 0.000000, 0.000000, 0.038910) 61 Ru ( 0.000000, 0.000000, -0.088446) 62 Ru ( 0.000000, 0.000000, -0.384877) 63 Ru ( 0.000000, 0.000000, -0.144862) 64 Ru ( 0.000000, 0.000000, 0.553692) 65 Ru ( 0.000000, 0.000000, -0.076527) 66 Ru ( 0.000000, 0.000000, 0.038640) 67 Ru ( 0.000000, 0.000000, 0.013009) 68 Ru ( 0.000000, 0.000000, 0.003281) 69 Ru ( 0.000000, 0.000000, 0.145492) 70 O ( 0.000000, 0.000000, -0.072898) 71 O ( 0.000000, 0.000000, -0.010928) 72 O ( 0.000000, 0.000000, -0.004529) 73 Ni ( 0.000000, 0.000000, 0.928298) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +400.146530 Potential: -561.069588 External: +0.000000 XC: -386.712588 Entropy (-ST): -1.678286 Local: +23.547642 -------------------------- Free energy: -525.766289 Extrapolated: -524.927146 Dipole-layer corrected work functions: 5.654072, 6.643463 eV Spin contamination: 2.703213 electrons Fermi level: -6.14877 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.25267 0.24622 -6.21190 0.21760 0 341 -6.22667 0.22849 -6.13747 0.15726 0 342 -6.19157 0.20180 -6.09649 0.12407 0 343 -6.12269 0.14506 -6.04058 0.08438 1 340 -6.26361 0.25308 -6.14848 0.16643 1 341 -6.23579 0.23493 -6.10900 0.13396 1 342 -6.18602 0.19736 -6.08667 0.11652 1 343 -6.16364 0.17904 -6.05098 0.09111 No gap Forces in eV/Ang: 0 O 0.00057 0.00572 -0.35292 1 O 0.00020 -0.00281 0.41706 2 O -0.47156 0.00209 -0.67001 3 O 0.47113 0.00206 -0.67003 4 O 0.00124 -0.04529 -0.00678 5 O 0.00846 0.06779 0.44913 6 O -0.00248 -0.00494 -0.07647 7 O 0.00328 -0.00449 -0.07413 8 O 0.00355 0.02264 0.04729 9 O -0.00131 0.00711 0.00826 10 O -0.02455 -0.00550 0.01150 11 O 0.00539 -0.00661 0.01038 12 O 0.00836 0.03723 0.05181 13 O -0.00378 -0.00658 -0.00099 14 O 0.00049 0.00526 -0.30817 15 O 0.00004 -0.00231 0.42496 16 O -0.47740 -0.00271 -0.67140 17 O 0.47706 -0.00264 -0.67148 18 O -0.00010 0.05303 0.02436 19 O 0.00966 -0.03606 0.23647 20 O -0.02912 -0.00639 -0.05250 21 O 0.02997 -0.00694 -0.05014 22 O -0.00118 -0.00431 -0.00873 23 O -0.00434 -0.01247 0.01655 24 O -0.01540 0.00854 0.02448 25 O 0.00222 0.00697 0.02354 26 O 0.01472 0.00932 -0.02248 27 O -0.00774 0.01620 -0.00918 28 O 0.01352 0.02496 0.00841 29 O 0.00051 -0.00712 -0.35411 30 O 0.00031 0.01319 0.36872 31 O -0.46664 0.00068 -0.67150 32 O 0.46639 0.00068 -0.67166 33 O 0.00267 0.00185 0.04245 34 O 0.00903 -0.02236 0.52818 35 O -0.03925 0.00085 -0.03862 36 O 0.03963 0.00082 -0.03644 37 O -0.00530 0.00709 0.01720 38 O 0.00250 -0.00904 -0.09470 39 O -0.00233 -0.00725 0.03633 40 O -0.00343 -0.00747 0.04383 41 O 0.02341 -0.07630 0.04426 42 O 0.01428 0.00483 0.03781 43 O 0.00055 -0.01655 0.02948 44 O 0.00008 0.00798 1.50200 45 O 0.00005 -0.00508 1.49915 46 O -0.00013 0.00133 1.49243 47 Ru 0.00035 -0.00285 1.66236 48 Ru 0.00047 -0.00788 -2.45002 49 Ru -0.00049 0.04788 0.25564 50 Ru -0.00468 -0.01233 -0.34492 51 Ru -0.00608 -0.00924 -0.00220 52 Ru -0.00925 -0.01304 -0.01035 53 Ru -0.00177 0.00645 0.04506 54 Ru -0.00474 -0.00534 0.01237 55 Ru 0.00033 0.00427 1.65157 56 Ru 0.00061 0.02416 -2.44669 57 Ru -0.00040 -0.05508 0.19075 58 Ru -0.00479 0.03901 -0.33109 59 Ru -0.00983 0.00394 0.00693 60 Ru -0.00791 -0.01364 0.03248 61 Ru -0.00459 0.00760 -0.02009 62 Ru -0.00203 0.01876 0.00137 63 Ru 0.00037 -0.00204 1.66888 64 Ru 0.00030 -0.02110 -2.43199 65 Ru -0.00076 -0.02115 0.31177 66 Ru -0.00355 -0.03556 -0.35379 67 Ru -0.00558 0.00038 -0.04017 68 Ru -0.00461 0.01246 0.03397 69 Ru 0.00010 0.02882 0.13930 70 O 0.00235 0.04874 -0.02351 71 O 0.00728 -0.01229 0.02343 72 O -0.00999 -0.00535 -0.00749 73 Ni 0.00551 0.01629 0.00081 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196762 0.016922 20.172855 ( 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 -0.004920 0.043877 23.341656 ( 0.0000, 0.0000, 0.0000) 9 O 3.198352 -0.007789 22.701390 ( 0.0000, 0.0000, 0.0000) 10 O 1.245186 1.563227 21.418584 ( 0.0000, 0.0000, 0.0000) 11 O 5.151044 1.563460 21.417245 ( 0.0000, 0.0000, 0.0000) 12 O -0.010031 0.118409 25.860447 ( 0.0000, 0.0000, 0.0000) 13 O 4.412509 1.527124 24.638825 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197600 3.085500 20.160958 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005618 3.111433 23.365649 ( 0.0000, 0.0000, 0.0000) 23 O 3.197687 3.112409 22.746168 ( 0.0000, 0.0000, 0.0000) 24 O 1.243906 4.648290 21.399399 ( 0.0000, 0.0000, 0.0000) 25 O 5.152997 4.648276 21.397668 ( 0.0000, 0.0000, 0.0000) 26 O -0.008872 3.114731 25.756181 ( 0.0000, 0.0000, 0.0000) 27 O 4.403590 4.686441 24.672727 ( 0.0000, 0.0000, 0.0000) 28 O 1.974924 4.689105 24.672093 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196392 6.211884 20.162178 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007179 6.156322 23.366614 ( 0.0000, 0.0000, 0.0000) 38 O 3.197241 6.208810 22.596933 ( 0.0000, 0.0000, 0.0000) 39 O 1.247952 7.773461 21.416137 ( 0.0000, 0.0000, 0.0000) 40 O 5.148650 7.772934 21.412659 ( 0.0000, 0.0000, 0.0000) 41 O -0.014781 6.099757 25.933406 ( 0.0000, 0.0000, 0.0000) 42 O 4.409890 7.761711 24.715911 ( 0.0000, 0.0000, 0.0000) 43 O 1.972714 7.759258 24.714598 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000369 0.003470 21.437644 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198515 1.553142 21.461032 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191771 -0.028313 24.941306 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005390 1.508550 24.681741 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000770 3.107676 21.427513 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198651 4.615560 21.412409 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190778 3.092703 24.850547 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008834 4.728360 24.765463 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000513 6.207811 21.443583 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198039 7.807279 21.415628 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190318 6.236521 24.446183 ( 0.0000, 0.0000, 0.0000) 70 O 3.187842 3.070680 26.553131 ( 0.0000, 0.0000, 0.0000) 71 O 3.177758 0.068162 26.629093 ( 0.0000, 0.0000, 0.0000) 72 O 1.971987 1.529316 24.636670 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007508 7.787307 24.695289 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:22:55 -2.31 +inf -524.981610 3 1 +1.6555 iter: 2 06:23:55 -2.91 -2.76 -526.505218 3 1 +1.5816 iter: 3 06:24:56 -3.13 -1.96 -524.979139 3 1 +1.7042 iter: 4 06:25:57 -3.59 -2.87 -524.933102 3 1 +1.6206 iter: 5 06:26:57 -4.26 -3.04 -524.932702 3 1 +1.6511 iter: 6 06:27:58 -4.74 -3.44 -524.931070 3 1 +1.6539 iter: 7 06:28:58 -5.07 -3.36 -524.931910 2 1 +1.6506 iter: 8 06:29:59 -5.40 -3.57 -524.931995 2 1 +1.6547 iter: 9 06:31:00 -5.11 -3.52 -524.937478 2 1 +1.6463 iter: 10 06:32:00 -5.39 -3.37 -524.933483 2 1 +1.6542 iter: 11 06:33:01 -5.37 -3.75 -524.932101 3 1 +1.6582 iter: 12 06:34:01 -5.79 -3.96 -524.933282 2 1 +1.6654 iter: 13 06:35:02 -6.16 -4.05 -524.933082 2 1 +1.6641 iter: 14 06:36:03 -6.35 -4.03 -524.932562 2 1 +1.6677 iter: 15 06:37:04 -6.70 -4.08 -524.933238 2 1 +1.6690 iter: 16 06:38:03 -6.83 -4.27 -524.933156 2 1 +1.6715 iter: 17 06:38:58 -7.07 -4.29 -524.932772 2 1 +1.6723 iter: 18 06:39:57 -6.85 -4.26 -524.933141 2 1 +1.6766 iter: 19 06:40:58 -6.89 -4.24 -524.933485 2 1 +1.6749 iter: 20 06:41:58 -6.93 -4.30 -524.933038 2 1 +1.6783 iter: 21 06:42:59 -7.14 -4.48 -524.933204 2 1 +1.6804 iter: 22 06:44:00 -7.37 -4.57 -524.933352 2 1 +1.6818 iter: 23 06:45:00 -7.73 -4.84 -524.933220 2 1 +1.6821 Converged after 23 iterations. Dipole moment: (-55.940948, -62.815146, -0.326789) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.673869) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000567) 1 O ( 0.000000, 0.000000, 0.024238) 2 O ( 0.000000, 0.000000, -0.009613) 3 O ( 0.000000, 0.000000, -0.009622) 4 O ( 0.000000, 0.000000, 0.001327) 5 O ( 0.000000, 0.000000, 0.000551) 6 O ( 0.000000, 0.000000, -0.001308) 7 O ( 0.000000, 0.000000, -0.001325) 8 O ( 0.000000, 0.000000, 0.058865) 9 O ( 0.000000, 0.000000, 0.008229) 10 O ( 0.000000, 0.000000, 0.002052) 11 O ( 0.000000, 0.000000, 0.002182) 12 O ( 0.000000, 0.000000, -0.210124) 13 O ( 0.000000, 0.000000, -0.004068) 14 O ( 0.000000, 0.000000, 0.001037) 15 O ( 0.000000, 0.000000, 0.024166) 16 O ( 0.000000, 0.000000, -0.009749) 17 O ( 0.000000, 0.000000, -0.009749) 18 O ( 0.000000, 0.000000, 0.002422) 19 O ( 0.000000, 0.000000, -0.003270) 20 O ( 0.000000, 0.000000, -0.000992) 21 O ( 0.000000, 0.000000, -0.001013) 22 O ( 0.000000, 0.000000, 0.023264) 23 O ( 0.000000, 0.000000, 0.014462) 24 O ( 0.000000, 0.000000, 0.001425) 25 O ( 0.000000, 0.000000, 0.001602) 26 O ( 0.000000, 0.000000, -0.020056) 27 O ( 0.000000, 0.000000, 0.010736) 28 O ( 0.000000, 0.000000, 0.010918) 29 O ( 0.000000, 0.000000, 0.000012) 30 O ( 0.000000, 0.000000, 0.024972) 31 O ( 0.000000, 0.000000, -0.009438) 32 O ( 0.000000, 0.000000, -0.009437) 33 O ( 0.000000, 0.000000, -0.001652) 34 O ( 0.000000, 0.000000, 0.000041) 35 O ( 0.000000, 0.000000, -0.000948) 36 O ( 0.000000, 0.000000, -0.000968) 37 O ( 0.000000, 0.000000, 0.054919) 38 O ( 0.000000, 0.000000, 0.001995) 39 O ( 0.000000, 0.000000, 0.000418) 40 O ( 0.000000, 0.000000, 0.000489) 41 O ( 0.000000, 0.000000, -0.127323) 42 O ( 0.000000, 0.000000, 0.017715) 43 O ( 0.000000, 0.000000, 0.017777) 44 O ( 0.000000, 0.000000, 0.136906) 45 O ( 0.000000, 0.000000, 0.139861) 46 O ( 0.000000, 0.000000, 0.138191) 47 Ru ( 0.000000, 0.000000, -0.141360) 48 Ru ( 0.000000, 0.000000, 0.558814) 49 Ru ( 0.000000, 0.000000, -0.069160) 50 Ru ( 0.000000, 0.000000, 0.015271) 51 Ru ( 0.000000, 0.000000, 0.003327) 52 Ru ( 0.000000, 0.000000, 0.095246) 53 Ru ( 0.000000, 0.000000, -0.017930) 54 Ru ( 0.000000, 0.000000, -0.596384) 55 Ru ( 0.000000, 0.000000, -0.139811) 56 Ru ( 0.000000, 0.000000, 0.581400) 57 Ru ( 0.000000, 0.000000, -0.080059) 58 Ru ( 0.000000, 0.000000, 0.013240) 59 Ru ( 0.000000, 0.000000, 0.118100) 60 Ru ( 0.000000, 0.000000, 0.039873) 61 Ru ( 0.000000, 0.000000, -0.094976) 62 Ru ( 0.000000, 0.000000, -0.363592) 63 Ru ( 0.000000, 0.000000, -0.148858) 64 Ru ( 0.000000, 0.000000, 0.557888) 65 Ru ( 0.000000, 0.000000, -0.078641) 66 Ru ( 0.000000, 0.000000, 0.039029) 67 Ru ( 0.000000, 0.000000, 0.025833) 68 Ru ( 0.000000, 0.000000, 0.000581) 69 Ru ( 0.000000, 0.000000, 0.147052) 70 O ( 0.000000, 0.000000, -0.077636) 71 O ( 0.000000, 0.000000, -0.012572) 72 O ( 0.000000, 0.000000, -0.004151) 73 Ni ( 0.000000, 0.000000, 0.953438) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +399.795057 Potential: -560.822046 External: +0.000000 XC: -386.613154 Entropy (-ST): -1.672720 Local: +23.543283 -------------------------- Free energy: -525.769580 Extrapolated: -524.933220 Dipole-layer corrected work functions: 5.653703, 6.645151 eV Spin contamination: 2.662807 electrons Fermi level: -6.14943 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26152 0.25139 -6.21208 0.21723 0 341 -6.22807 0.22902 -6.13341 0.15335 0 342 -6.20431 0.21129 -6.09708 0.12401 0 343 -6.12708 0.14812 -6.03999 0.08360 1 340 -6.26731 0.25491 -6.14999 0.16714 1 341 -6.24472 0.24057 -6.10777 0.13245 1 342 -6.18858 0.19888 -6.07930 0.11051 1 343 -6.16439 0.17911 -6.03762 0.08212 No gap Forces in eV/Ang: 0 O 0.00053 0.00580 -0.35220 1 O 0.00093 -0.00276 0.42491 2 O -0.47103 0.00228 -0.66978 3 O 0.47075 0.00223 -0.66965 4 O 0.00879 -0.00601 -0.09214 5 O 0.00603 0.06185 0.47232 6 O -0.00724 -0.00552 -0.06880 7 O 0.00698 -0.00470 -0.06862 8 O 0.00068 0.04000 0.04504 9 O -0.00700 0.00869 0.04220 10 O 0.01414 -0.00665 -0.02336 11 O -0.01752 -0.01200 -0.02752 12 O -0.00523 0.08936 0.00698 13 O -0.02471 0.00524 -0.00766 14 O 0.00030 0.00546 -0.30801 15 O 0.00037 -0.00344 0.43277 16 O -0.47666 -0.00264 -0.67139 17 O 0.47647 -0.00261 -0.67131 18 O 0.00344 0.02692 -0.05263 19 O 0.00724 -0.03699 0.23718 20 O -0.03264 -0.00419 -0.04809 21 O 0.03238 -0.00520 -0.04806 22 O -0.00041 0.00534 -0.01984 23 O -0.00604 -0.00903 0.04147 24 O -0.01666 -0.00009 0.05051 25 O 0.00526 0.00117 0.04544 26 O 0.03239 -0.01782 0.03665 27 O 0.00887 0.02955 0.02284 28 O 0.00875 0.01857 0.03268 29 O 0.00036 -0.00637 -0.35588 30 O 0.00093 0.01411 0.37879 31 O -0.46571 0.00043 -0.67119 32 O 0.46558 0.00046 -0.67117 33 O 0.01239 0.00306 -0.12035 34 O 0.00803 -0.01154 0.53640 35 O -0.04326 -0.00204 -0.03449 36 O 0.04260 -0.00196 -0.03485 37 O -0.00566 -0.01470 0.01518 38 O 0.00375 0.00266 -0.05146 39 O -0.04226 -0.00752 0.02217 40 O 0.02763 -0.00425 0.04488 41 O 0.00335 -0.04780 0.01586 42 O -0.01179 -0.00817 0.02377 43 O -0.00039 -0.02758 0.00968 44 O 0.00019 0.00767 1.49845 45 O 0.00015 -0.00427 1.49536 46 O -0.00006 0.00108 1.48977 47 Ru 0.00031 -0.00263 1.65881 48 Ru -0.00006 -0.00854 -2.44310 49 Ru -0.00380 0.03682 0.27347 50 Ru -0.00198 -0.01612 -0.33976 51 Ru -0.00595 0.01440 -0.00460 52 Ru -0.00915 -0.01749 0.03822 53 Ru -0.00071 -0.03750 0.04940 54 Ru -0.01373 -0.05513 0.01561 55 Ru 0.00021 0.00424 1.64808 56 Ru 0.00005 0.02356 -2.43955 57 Ru -0.00181 -0.04156 0.20998 58 Ru -0.00235 0.03294 -0.32702 59 Ru -0.01392 -0.02119 0.03146 60 Ru -0.00660 -0.01109 -0.01200 61 Ru -0.00659 0.05209 -0.01714 62 Ru 0.00582 0.01183 -0.03764 63 Ru 0.00030 -0.00227 1.66541 64 Ru -0.00028 -0.01962 -2.42369 65 Ru -0.00348 -0.02642 0.36008 66 Ru -0.00160 -0.02760 -0.34461 67 Ru -0.00696 -0.00830 -0.01552 68 Ru 0.00020 0.01536 0.01216 69 Ru 0.00699 0.02261 0.16385 70 O 0.01698 0.02975 0.00318 71 O 0.03820 0.02324 0.01813 72 O 0.00348 0.00337 -0.02233 73 Ni 0.01207 0.01309 -0.02551 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196856 0.016905 20.171565 ( 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 -0.004898 0.044608 23.342480 ( 0.0000, 0.0000, 0.0000) 9 O 3.198249 -0.007706 22.701992 ( 0.0000, 0.0000, 0.0000) 10 O 1.245255 1.563194 21.418358 ( 0.0000, 0.0000, 0.0000) 11 O 5.150811 1.563348 21.416963 ( 0.0000, 0.0000, 0.0000) 12 O -0.010050 0.119917 25.861078 ( 0.0000, 0.0000, 0.0000) 13 O 4.412151 1.526952 24.638865 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197632 3.085838 20.160225 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005634 3.111551 23.365428 ( 0.0000, 0.0000, 0.0000) 23 O 3.197585 3.112259 22.746940 ( 0.0000, 0.0000, 0.0000) 24 O 1.243634 4.648241 21.400025 ( 0.0000, 0.0000, 0.0000) 25 O 5.153021 4.648240 21.398228 ( 0.0000, 0.0000, 0.0000) 26 O -0.008431 3.114553 25.756282 ( 0.0000, 0.0000, 0.0000) 27 O 4.403586 4.687046 24.672952 ( 0.0000, 0.0000, 0.0000) 28 O 1.975198 4.689611 24.672566 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196528 6.211887 20.160665 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007269 6.156020 23.367113 ( 0.0000, 0.0000, 0.0000) 38 O 3.197286 6.208796 22.594774 ( 0.0000, 0.0000, 0.0000) 39 O 1.247337 7.773358 21.416608 ( 0.0000, 0.0000, 0.0000) 40 O 5.149014 7.772863 21.413432 ( 0.0000, 0.0000, 0.0000) 41 O -0.014724 6.098690 25.934521 ( 0.0000, 0.0000, 0.0000) 42 O 4.409914 7.761569 24.716443 ( 0.0000, 0.0000, 0.0000) 43 O 1.972648 7.758775 24.715026 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000237 0.003779 21.437328 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198335 1.552933 21.461489 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191798 -0.028623 24.942421 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005535 1.508341 24.681883 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000529 3.107447 21.428101 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198511 4.615159 21.411876 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190712 3.093362 24.850258 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008757 4.728426 24.765399 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000372 6.207525 21.443056 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197987 7.807564 21.415395 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190412 6.236851 24.448234 ( 0.0000, 0.0000, 0.0000) 70 O 3.188082 3.071129 26.553276 ( 0.0000, 0.0000, 0.0000) 71 O 3.178226 0.068543 26.630140 ( 0.0000, 0.0000, 0.0000) 72 O 1.972095 1.529161 24.636517 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.007319 7.787538 24.695719 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:47:17 -4.02 +inf -524.947073 3 1 +1.7079 iter: 2 06:48:18 -3.99 -3.35 -525.105809 3 1 +1.7060 iter: 3 06:49:20 -3.97 -2.43 -524.945753 3 1 +1.6693 iter: 4 06:50:21 -4.55 -3.07 -524.934767 3 1 +1.6935 iter: 5 06:51:21 -5.29 -4.06 -524.934441 2 1 +1.6983 iter: 6 06:52:22 -5.72 -4.05 -524.934345 2 1 +1.6983 iter: 7 06:53:23 -5.98 -4.07 -524.935389 2 1 +1.6979 iter: 8 06:54:24 -6.62 -4.18 -524.935154 2 1 +1.6977 iter: 9 06:55:25 -6.74 -4.33 -524.935210 2 1 +1.7013 iter: 10 06:56:25 -6.75 -4.28 -524.935072 2 1 +1.6995 iter: 11 06:57:26 -6.81 -4.41 -524.934794 2 1 +1.7017 iter: 12 06:58:27 -7.21 -4.35 -524.935199 2 1 +1.7013 iter: 13 06:59:28 -7.33 -4.82 -524.935046 2 1 +1.7019 iter: 14 07:00:29 -7.84 -4.94 -524.935131 2 1 +1.7022 Converged after 14 iterations. Dipole moment: (-55.945412, -62.924536, -0.327193) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.698193) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000563) 1 O ( 0.000000, 0.000000, 0.024249) 2 O ( 0.000000, 0.000000, -0.009711) 3 O ( 0.000000, 0.000000, -0.009718) 4 O ( 0.000000, 0.000000, 0.001296) 5 O ( 0.000000, 0.000000, 0.000523) 6 O ( 0.000000, 0.000000, -0.001317) 7 O ( 0.000000, 0.000000, -0.001334) 8 O ( 0.000000, 0.000000, 0.059739) 9 O ( 0.000000, 0.000000, 0.008407) 10 O ( 0.000000, 0.000000, 0.002044) 11 O ( 0.000000, 0.000000, 0.002169) 12 O ( 0.000000, 0.000000, -0.209213) 13 O ( 0.000000, 0.000000, -0.003947) 14 O ( 0.000000, 0.000000, 0.000951) 15 O ( 0.000000, 0.000000, 0.024174) 16 O ( 0.000000, 0.000000, -0.009867) 17 O ( 0.000000, 0.000000, -0.009866) 18 O ( 0.000000, 0.000000, 0.002467) 19 O ( 0.000000, 0.000000, -0.003271) 20 O ( 0.000000, 0.000000, -0.000998) 21 O ( 0.000000, 0.000000, -0.001020) 22 O ( 0.000000, 0.000000, 0.023279) 23 O ( 0.000000, 0.000000, 0.014945) 24 O ( 0.000000, 0.000000, 0.001433) 25 O ( 0.000000, 0.000000, 0.001609) 26 O ( 0.000000, 0.000000, -0.018642) 27 O ( 0.000000, 0.000000, 0.011015) 28 O ( 0.000000, 0.000000, 0.011215) 29 O ( 0.000000, 0.000000, -0.000028) 30 O ( 0.000000, 0.000000, 0.024979) 31 O ( 0.000000, 0.000000, -0.009525) 32 O ( 0.000000, 0.000000, -0.009524) 33 O ( 0.000000, 0.000000, -0.001670) 34 O ( 0.000000, 0.000000, -0.000015) 35 O ( 0.000000, 0.000000, -0.000950) 36 O ( 0.000000, 0.000000, -0.000969) 37 O ( 0.000000, 0.000000, 0.055900) 38 O ( 0.000000, 0.000000, 0.001974) 39 O ( 0.000000, 0.000000, 0.000583) 40 O ( 0.000000, 0.000000, 0.000652) 41 O ( 0.000000, 0.000000, -0.125948) 42 O ( 0.000000, 0.000000, 0.017892) 43 O ( 0.000000, 0.000000, 0.017972) 44 O ( 0.000000, 0.000000, 0.137275) 45 O ( 0.000000, 0.000000, 0.140272) 46 O ( 0.000000, 0.000000, 0.138470) 47 Ru ( 0.000000, 0.000000, -0.142060) 48 Ru ( 0.000000, 0.000000, 0.560675) 49 Ru ( 0.000000, 0.000000, -0.069653) 50 Ru ( 0.000000, 0.000000, 0.015492) 51 Ru ( 0.000000, 0.000000, 0.005246) 52 Ru ( 0.000000, 0.000000, 0.098082) 53 Ru ( 0.000000, 0.000000, -0.018803) 54 Ru ( 0.000000, 0.000000, -0.591786) 55 Ru ( 0.000000, 0.000000, -0.141546) 56 Ru ( 0.000000, 0.000000, 0.582653) 57 Ru ( 0.000000, 0.000000, -0.080628) 58 Ru ( 0.000000, 0.000000, 0.013384) 59 Ru ( 0.000000, 0.000000, 0.116016) 60 Ru ( 0.000000, 0.000000, 0.040920) 61 Ru ( 0.000000, 0.000000, -0.098953) 62 Ru ( 0.000000, 0.000000, -0.356594) 63 Ru ( 0.000000, 0.000000, -0.150275) 64 Ru ( 0.000000, 0.000000, 0.558579) 65 Ru ( 0.000000, 0.000000, -0.079263) 66 Ru ( 0.000000, 0.000000, 0.039039) 67 Ru ( 0.000000, 0.000000, 0.030360) 68 Ru ( 0.000000, 0.000000, -0.001003) 69 Ru ( 0.000000, 0.000000, 0.148784) 70 O ( 0.000000, 0.000000, -0.080346) 71 O ( 0.000000, 0.000000, -0.013069) 72 O ( 0.000000, 0.000000, -0.004027) 73 Ni ( 0.000000, 0.000000, 0.961075) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +399.542108 Potential: -560.613207 External: +0.000000 XC: -386.571944 Entropy (-ST): -1.671744 Local: +23.543784 -------------------------- Free energy: -525.771003 Extrapolated: -524.935131 Dipole-layer corrected work functions: 5.653429, 6.646103 eV Spin contamination: 2.662588 electrons Fermi level: -6.14977 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26241 0.25173 -6.21205 0.21695 0 341 -6.22917 0.22957 -6.13313 0.15284 0 342 -6.20669 0.21286 -6.09767 0.12421 0 343 -6.12759 0.14827 -6.04037 0.08362 1 340 -6.26948 0.25601 -6.15052 0.16729 1 341 -6.24691 0.24180 -6.10824 0.13255 1 342 -6.18886 0.19883 -6.07868 0.10980 1 343 -6.16461 0.17902 -6.03649 0.08122 No gap Forces in eV/Ang: 0 O 0.00043 0.00525 -0.35251 1 O 0.00081 -0.00323 0.42329 2 O -0.47128 0.00220 -0.66955 3 O 0.47103 0.00216 -0.66945 4 O 0.00781 -0.00390 -0.07088 5 O 0.00489 0.06002 0.47149 6 O -0.00677 -0.00503 -0.06732 7 O 0.00674 -0.00420 -0.06748 8 O -0.00066 0.03247 0.03089 9 O -0.00753 -0.00070 0.03480 10 O 0.01593 -0.00563 -0.02324 11 O -0.02114 -0.01045 -0.02643 12 O -0.00180 0.07830 0.01407 13 O -0.01996 0.00612 -0.00210 14 O 0.00025 0.00555 -0.30795 15 O 0.00029 -0.00281 0.43116 16 O -0.47673 -0.00263 -0.67114 17 O 0.47656 -0.00261 -0.67109 18 O 0.00234 0.01602 -0.03838 19 O 0.00619 -0.03740 0.24062 20 O -0.03129 -0.00444 -0.04909 21 O 0.03127 -0.00539 -0.04933 22 O -0.00043 -0.00171 -0.00995 23 O -0.00662 -0.00645 0.03600 24 O -0.01297 -0.00233 0.04464 25 O 0.00097 -0.00203 0.03866 26 O 0.02785 -0.01639 0.01768 27 O 0.01678 0.02879 0.02422 28 O -0.00182 0.01672 0.03075 29 O 0.00024 -0.00619 -0.35547 30 O 0.00082 0.01420 0.37617 31 O -0.46581 0.00049 -0.67101 32 O 0.46570 0.00053 -0.67100 33 O 0.01224 0.00520 -0.08945 34 O 0.00693 -0.01087 0.53453 35 O -0.04179 -0.00199 -0.03476 36 O 0.04138 -0.00199 -0.03548 37 O -0.00555 -0.01163 0.01522 38 O 0.00264 0.01393 0.02790 39 O -0.03641 -0.00630 0.01945 40 O 0.02372 -0.00279 0.03914 41 O 0.00687 -0.04414 -0.00129 42 O -0.00184 0.00020 0.02813 43 O -0.00569 -0.01409 0.01583 44 O 0.00017 0.00800 1.49945 45 O 0.00013 -0.00451 1.49621 46 O -0.00006 0.00091 1.49081 47 Ru 0.00030 -0.00271 1.65901 48 Ru -0.00005 -0.00887 -2.44511 49 Ru -0.00313 0.03886 0.26561 50 Ru -0.00212 -0.01382 -0.33844 51 Ru -0.00474 0.00678 0.01040 52 Ru -0.00672 -0.00933 0.02294 53 Ru -0.00431 -0.02477 0.04393 54 Ru -0.01124 -0.03751 0.02029 55 Ru 0.00021 0.00419 1.64809 56 Ru 0.00006 0.02392 -2.44065 57 Ru -0.00133 -0.04407 0.20496 58 Ru -0.00250 0.03124 -0.32715 59 Ru -0.00996 -0.01711 0.01666 60 Ru -0.00569 -0.00627 -0.00541 61 Ru -0.00506 0.03493 0.00612 62 Ru 0.00569 0.01408 -0.02461 63 Ru 0.00029 -0.00215 1.66546 64 Ru -0.00027 -0.01977 -2.42523 65 Ru -0.00295 -0.02580 0.34731 66 Ru -0.00176 -0.02758 -0.34373 67 Ru -0.00633 -0.00035 0.00722 68 Ru -0.00050 0.01319 0.01454 69 Ru 0.00729 0.01421 0.06088 70 O 0.01801 0.02732 -0.01342 71 O 0.03635 0.02175 0.01340 72 O 0.00226 0.00399 -0.01541 73 Ni 0.00875 0.00871 -0.02175 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196986 0.016277 20.168825 ( 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 -0.004835 0.046757 23.344730 ( 0.0000, 0.0000, 0.0000) 9 O 3.197887 -0.007718 22.703236 ( 0.0000, 0.0000, 0.0000) 10 O 1.245306 1.563049 21.417883 ( 0.0000, 0.0000, 0.0000) 11 O 5.149976 1.563026 21.416388 ( 0.0000, 0.0000, 0.0000) 12 O -0.009970 0.124848 25.864076 ( 0.0000, 0.0000, 0.0000) 13 O 4.411261 1.526490 24.639333 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197623 3.087011 20.158998 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005723 3.111586 23.365048 ( 0.0000, 0.0000, 0.0000) 23 O 3.197203 3.111715 22.749122 ( 0.0000, 0.0000, 0.0000) 24 O 1.242813 4.648149 21.401819 ( 0.0000, 0.0000, 0.0000) 25 O 5.152873 4.648127 21.399817 ( 0.0000, 0.0000, 0.0000) 26 O -0.007049 3.114389 25.755663 ( 0.0000, 0.0000, 0.0000) 27 O 4.403901 4.688918 24.673503 ( 0.0000, 0.0000, 0.0000) 28 O 1.975606 4.691245 24.673941 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196839 6.211948 20.157838 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007628 6.155323 23.368613 ( 0.0000, 0.0000, 0.0000) 38 O 3.197350 6.209095 22.591867 ( 0.0000, 0.0000, 0.0000) 39 O 1.245800 7.773023 21.418203 ( 0.0000, 0.0000, 0.0000) 40 O 5.149702 7.772622 21.415825 ( 0.0000, 0.0000, 0.0000) 41 O -0.014352 6.094497 25.938768 ( 0.0000, 0.0000, 0.0000) 42 O 4.410266 7.761729 24.718956 ( 0.0000, 0.0000, 0.0000) 43 O 1.972334 7.757912 24.717327 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000208 0.004291 21.437480 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197754 1.552499 21.462248 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191769 -0.028983 24.946054 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005870 1.507976 24.682762 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000166 3.106934 21.429327 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198030 4.614309 21.411304 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190531 3.094750 24.849798 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008549 4.729373 24.765890 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000102 6.207114 21.442383 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197729 7.808182 21.415483 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190742 6.237912 24.450697 ( 0.0000, 0.0000, 0.0000) 70 O 3.188852 3.073053 26.552854 ( 0.0000, 0.0000, 0.0000) 71 O 3.179603 0.069211 26.633386 ( 0.0000, 0.0000, 0.0000) 72 O 1.972285 1.528660 24.636470 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006806 7.788258 24.697554 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:02:47 -3.29 +inf -524.965383 2 1 +1.7592 iter: 2 07:03:48 -2.96 -2.82 -528.288125 3 1 +1.0419 iter: 3 07:04:48 -2.92 -1.85 -524.884136 3 1 +1.4625 iter: 4 07:05:49 -3.67 -3.09 -524.924039 3 1 +1.6518 iter: 5 07:06:49 -3.91 -3.51 -524.930568 3 1 +1.7035 iter: 6 07:07:50 -4.31 -3.58 -524.936622 3 1 +1.7343 iter: 7 07:08:50 -4.79 -3.55 -524.938419 2 1 +1.7338 iter: 8 07:09:51 -5.32 -3.81 -524.937975 2 1 +1.7287 iter: 9 07:10:51 -5.76 -3.88 -524.937093 2 1 +1.7302 iter: 10 07:11:51 -5.88 -3.94 -524.938942 2 1 +1.7289 iter: 11 07:12:52 -5.92 -3.84 -524.937850 2 1 +1.7317 iter: 12 07:13:52 -6.05 -4.15 -524.937449 2 1 +1.7367 iter: 13 07:14:53 -6.45 -4.07 -524.937617 2 1 +1.7342 iter: 14 07:15:54 -6.71 -4.26 -524.938134 2 1 +1.7360 iter: 15 07:16:54 -6.98 -4.31 -524.937701 2 1 +1.7366 iter: 16 07:17:54 -7.45 -4.64 -524.937781 2 1 +1.7381 Converged after 16 iterations. Dipole moment: (-55.973824, -63.164572, -0.326464) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.730424) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000568) 1 O ( 0.000000, 0.000000, 0.024290) 2 O ( 0.000000, 0.000000, -0.009658) 3 O ( 0.000000, 0.000000, -0.009663) 4 O ( 0.000000, 0.000000, 0.001256) 5 O ( 0.000000, 0.000000, 0.000574) 6 O ( 0.000000, 0.000000, -0.001311) 7 O ( 0.000000, 0.000000, -0.001326) 8 O ( 0.000000, 0.000000, 0.060708) 9 O ( 0.000000, 0.000000, 0.008514) 10 O ( 0.000000, 0.000000, 0.002029) 11 O ( 0.000000, 0.000000, 0.002141) 12 O ( 0.000000, 0.000000, -0.207938) 13 O ( 0.000000, 0.000000, -0.003983) 14 O ( 0.000000, 0.000000, 0.000862) 15 O ( 0.000000, 0.000000, 0.024211) 16 O ( 0.000000, 0.000000, -0.009815) 17 O ( 0.000000, 0.000000, -0.009814) 18 O ( 0.000000, 0.000000, 0.002479) 19 O ( 0.000000, 0.000000, -0.003290) 20 O ( 0.000000, 0.000000, -0.000987) 21 O ( 0.000000, 0.000000, -0.001007) 22 O ( 0.000000, 0.000000, 0.023447) 23 O ( 0.000000, 0.000000, 0.015039) 24 O ( 0.000000, 0.000000, 0.001391) 25 O ( 0.000000, 0.000000, 0.001564) 26 O ( 0.000000, 0.000000, -0.016614) 27 O ( 0.000000, 0.000000, 0.011122) 28 O ( 0.000000, 0.000000, 0.011328) 29 O ( 0.000000, 0.000000, -0.000037) 30 O ( 0.000000, 0.000000, 0.025039) 31 O ( 0.000000, 0.000000, -0.009444) 32 O ( 0.000000, 0.000000, -0.009444) 33 O ( 0.000000, 0.000000, -0.001691) 34 O ( 0.000000, 0.000000, -0.000002) 35 O ( 0.000000, 0.000000, -0.000929) 36 O ( 0.000000, 0.000000, -0.000943) 37 O ( 0.000000, 0.000000, 0.056985) 38 O ( 0.000000, 0.000000, 0.001925) 39 O ( 0.000000, 0.000000, 0.000701) 40 O ( 0.000000, 0.000000, 0.000763) 41 O ( 0.000000, 0.000000, -0.124089) 42 O ( 0.000000, 0.000000, 0.017910) 43 O ( 0.000000, 0.000000, 0.018044) 44 O ( 0.000000, 0.000000, 0.136656) 45 O ( 0.000000, 0.000000, 0.139637) 46 O ( 0.000000, 0.000000, 0.137690) 47 Ru ( 0.000000, 0.000000, -0.141410) 48 Ru ( 0.000000, 0.000000, 0.559653) 49 Ru ( 0.000000, 0.000000, -0.069455) 50 Ru ( 0.000000, 0.000000, 0.015562) 51 Ru ( 0.000000, 0.000000, 0.007169) 52 Ru ( 0.000000, 0.000000, 0.100894) 53 Ru ( 0.000000, 0.000000, -0.019268) 54 Ru ( 0.000000, 0.000000, -0.589470) 55 Ru ( 0.000000, 0.000000, -0.141808) 56 Ru ( 0.000000, 0.000000, 0.580838) 57 Ru ( 0.000000, 0.000000, -0.080541) 58 Ru ( 0.000000, 0.000000, 0.013516) 59 Ru ( 0.000000, 0.000000, 0.113422) 60 Ru ( 0.000000, 0.000000, 0.041983) 61 Ru ( 0.000000, 0.000000, -0.099403) 62 Ru ( 0.000000, 0.000000, -0.349421) 63 Ru ( 0.000000, 0.000000, -0.149956) 64 Ru ( 0.000000, 0.000000, 0.556671) 65 Ru ( 0.000000, 0.000000, -0.078847) 66 Ru ( 0.000000, 0.000000, 0.038874) 67 Ru ( 0.000000, 0.000000, 0.032978) 68 Ru ( 0.000000, 0.000000, -0.001991) 69 Ru ( 0.000000, 0.000000, 0.149867) 70 O ( 0.000000, 0.000000, -0.079869) 71 O ( 0.000000, 0.000000, -0.012846) 72 O ( 0.000000, 0.000000, -0.004048) 73 Ni ( 0.000000, 0.000000, 0.970595) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +399.270871 Potential: -560.403164 External: +0.000000 XC: -386.513645 Entropy (-ST): -1.670125 Local: +23.543220 -------------------------- Free energy: -525.772843 Extrapolated: -524.937781 Dipole-layer corrected work functions: 5.653736, 6.644199 eV Spin contamination: 2.645632 electrons Fermi level: -6.14897 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26275 0.25243 -6.21153 0.21716 0 341 -6.22964 0.23047 -6.13188 0.15246 0 342 -6.21057 0.21644 -6.09634 0.12379 0 343 -6.12647 0.14800 -6.03984 0.08380 1 340 -6.27239 0.25819 -6.14953 0.16713 1 341 -6.24959 0.24409 -6.10723 0.13239 1 342 -6.18766 0.19852 -6.07620 0.10857 1 343 -6.16363 0.17886 -6.03250 0.07927 No gap Forces in eV/Ang: 0 O 0.00031 0.00451 -0.35249 1 O 0.00062 -0.00373 0.42293 2 O -0.47112 0.00225 -0.66932 3 O 0.47092 0.00223 -0.66924 4 O 0.00520 0.00062 -0.01540 5 O 0.00321 0.05470 0.47552 6 O -0.00617 -0.00358 -0.06913 7 O 0.00625 -0.00293 -0.06923 8 O -0.00460 0.02423 -0.00367 9 O -0.00885 -0.00942 0.02257 10 O 0.01550 -0.00517 -0.01975 11 O -0.02237 -0.00736 -0.01921 12 O 0.00987 0.03978 0.03074 13 O -0.01227 0.01211 0.00427 14 O 0.00019 0.00520 -0.30733 15 O 0.00018 -0.00206 0.43080 16 O -0.47638 -0.00270 -0.67090 17 O 0.47625 -0.00270 -0.67085 18 O -0.00026 -0.00665 -0.01241 19 O 0.00455 -0.03604 0.24695 20 O -0.02951 -0.00531 -0.05374 21 O 0.02967 -0.00586 -0.05364 22 O -0.00196 -0.00785 0.00765 23 O -0.00463 -0.00087 0.01927 24 O -0.00405 -0.00020 0.03075 25 O -0.00749 -0.00296 0.02378 26 O 0.01728 -0.00993 0.00179 27 O 0.01921 0.02064 0.01991 28 O -0.01101 0.00706 0.01811 29 O 0.00011 -0.00561 -0.35542 30 O 0.00059 0.01434 0.37418 31 O -0.46549 0.00049 -0.67081 32 O 0.46543 0.00053 -0.67080 33 O 0.00878 0.00337 -0.01785 34 O 0.00535 -0.01062 0.53527 35 O -0.03972 -0.00207 -0.03958 36 O 0.03956 -0.00231 -0.04021 37 O -0.00347 -0.00783 0.00595 38 O -0.00098 0.02266 0.12763 39 O -0.01264 -0.00259 0.00209 40 O 0.00555 0.00180 0.01339 41 O 0.01951 -0.00747 -0.01861 42 O 0.00398 0.01265 0.03559 43 O -0.00879 0.01440 0.03115 44 O 0.00015 0.00856 1.50025 45 O 0.00009 -0.00484 1.49695 46 O -0.00005 0.00054 1.49186 47 Ru 0.00024 -0.00282 1.65998 48 Ru -0.00004 -0.00922 -2.44942 49 Ru -0.00222 0.03988 0.24689 50 Ru -0.00168 -0.00964 -0.33750 51 Ru -0.00255 0.00650 0.02272 52 Ru -0.00229 -0.00175 0.00073 53 Ru -0.00834 -0.00235 0.01627 54 Ru -0.00696 0.01038 0.00922 55 Ru 0.00020 0.00432 1.64891 56 Ru 0.00006 0.02430 -2.44321 57 Ru -0.00061 -0.04441 0.19504 58 Ru -0.00214 0.02641 -0.32706 59 Ru -0.00362 -0.01128 -0.00384 60 Ru -0.00386 0.01149 0.00180 61 Ru -0.00085 0.01065 0.00883 62 Ru 0.00659 -0.01041 -0.02262 63 Ru 0.00023 -0.00220 1.66640 64 Ru -0.00025 -0.01999 -2.42889 65 Ru -0.00217 -0.02591 0.32673 66 Ru -0.00133 -0.02584 -0.34321 67 Ru -0.00511 -0.00209 0.04180 68 Ru -0.00193 0.00445 0.00357 69 Ru 0.00649 0.00170 -0.04857 70 O 0.01963 0.01589 -0.00845 71 O 0.02841 0.01751 0.01285 72 O 0.00533 0.00871 -0.00182 73 Ni 0.00187 0.00208 -0.00393 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197068 0.015273 20.167843 ( 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 -0.004841 0.047908 23.346032 ( 0.0000, 0.0000, 0.0000) 9 O 3.197576 -0.007748 22.703999 ( 0.0000, 0.0000, 0.0000) 10 O 1.245353 1.562755 21.417566 ( 0.0000, 0.0000, 0.0000) 11 O 5.149320 1.562663 21.416060 ( 0.0000, 0.0000, 0.0000) 12 O -0.009704 0.127646 25.866153 ( 0.0000, 0.0000, 0.0000) 13 O 4.410691 1.526664 24.639603 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197592 3.088101 20.158865 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005817 3.111426 23.364905 ( 0.0000, 0.0000, 0.0000) 23 O 3.196939 3.111267 22.750211 ( 0.0000, 0.0000, 0.0000) 24 O 1.242312 4.648336 21.403267 ( 0.0000, 0.0000, 0.0000) 25 O 5.152647 4.648224 21.401079 ( 0.0000, 0.0000, 0.0000) 26 O -0.006005 3.114400 25.755555 ( 0.0000, 0.0000, 0.0000) 27 O 4.404398 4.689959 24.673729 ( 0.0000, 0.0000, 0.0000) 28 O 1.975529 4.692050 24.674585 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197088 6.212032 20.157145 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007912 6.155451 23.369350 ( 0.0000, 0.0000, 0.0000) 38 O 3.197359 6.209585 22.593998 ( 0.0000, 0.0000, 0.0000) 39 O 1.245123 7.772751 21.419162 ( 0.0000, 0.0000, 0.0000) 40 O 5.149849 7.772459 21.417293 ( 0.0000, 0.0000, 0.0000) 41 O -0.013724 6.092192 25.940659 ( 0.0000, 0.0000, 0.0000) 42 O 4.410426 7.762314 24.720972 ( 0.0000, 0.0000, 0.0000) 43 O 1.972099 7.757944 24.719169 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000498 0.004443 21.438232 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197386 1.552185 21.462438 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191599 -0.028958 24.947581 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006146 1.508087 24.683454 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000598 3.106589 21.429665 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197711 4.614549 21.412070 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190381 3.095603 24.849143 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008391 4.729629 24.765324 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000431 6.207065 21.442642 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197552 7.808138 21.416429 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.190987 6.238585 24.452998 ( 0.0000, 0.0000, 0.0000) 70 O 3.189479 3.074810 26.552244 ( 0.0000, 0.0000, 0.0000) 71 O 3.180700 0.069207 26.634813 ( 0.0000, 0.0000, 0.0000) 72 O 1.972307 1.528693 24.636424 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006536 7.788655 24.698451 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:20:11 -3.70 +inf -524.975453 2 1 +1.6989 iter: 2 07:21:12 -3.07 -2.88 -528.123143 3 1 +1.6818 iter: 3 07:22:13 -3.07 -1.80 -524.915492 3 1 +1.8051 iter: 4 07:23:14 -3.70 -3.20 -524.935668 3 1 +1.7815 iter: 5 07:24:10 -4.14 -3.74 -524.939189 3 1 +1.7790 iter: 6 07:25:07 -4.56 -3.66 -524.938248 3 1 +1.7661 iter: 7 07:26:08 -5.01 -3.88 -524.938771 2 1 +1.7600 iter: 8 07:27:09 -5.42 -4.00 -524.939285 2 1 +1.7537 iter: 9 07:28:10 -5.94 -4.17 -524.938867 2 1 +1.7551 iter: 10 07:29:10 -6.33 -4.19 -524.938831 2 1 +1.7555 iter: 11 07:30:11 -6.45 -4.20 -524.939323 2 1 +1.7537 iter: 12 07:31:12 -6.65 -4.20 -524.938918 2 1 +1.7532 iter: 13 07:32:12 -6.72 -4.51 -524.939338 2 1 +1.7546 iter: 14 07:33:13 -7.33 -4.56 -524.939114 2 1 +1.7540 iter: 15 07:34:13 -7.51 -4.55 -524.939235 2 1 +1.7550 Converged after 15 iterations. Dipole moment: (-56.024089, -63.223910, -0.327107) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.751478) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000610) 1 O ( 0.000000, 0.000000, 0.024253) 2 O ( 0.000000, 0.000000, -0.009766) 3 O ( 0.000000, 0.000000, -0.009769) 4 O ( 0.000000, 0.000000, 0.001243) 5 O ( 0.000000, 0.000000, 0.000570) 6 O ( 0.000000, 0.000000, -0.001302) 7 O ( 0.000000, 0.000000, -0.001316) 8 O ( 0.000000, 0.000000, 0.061508) 9 O ( 0.000000, 0.000000, 0.008627) 10 O ( 0.000000, 0.000000, 0.002014) 11 O ( 0.000000, 0.000000, 0.002116) 12 O ( 0.000000, 0.000000, -0.207460) 13 O ( 0.000000, 0.000000, -0.003983) 14 O ( 0.000000, 0.000000, 0.000839) 15 O ( 0.000000, 0.000000, 0.024173) 16 O ( 0.000000, 0.000000, -0.009928) 17 O ( 0.000000, 0.000000, -0.009928) 18 O ( 0.000000, 0.000000, 0.002517) 19 O ( 0.000000, 0.000000, -0.003282) 20 O ( 0.000000, 0.000000, -0.000973) 21 O ( 0.000000, 0.000000, -0.000991) 22 O ( 0.000000, 0.000000, 0.023490) 23 O ( 0.000000, 0.000000, 0.015239) 24 O ( 0.000000, 0.000000, 0.001367) 25 O ( 0.000000, 0.000000, 0.001536) 26 O ( 0.000000, 0.000000, -0.016344) 27 O ( 0.000000, 0.000000, 0.011259) 28 O ( 0.000000, 0.000000, 0.011463) 29 O ( 0.000000, 0.000000, -0.000003) 30 O ( 0.000000, 0.000000, 0.025014) 31 O ( 0.000000, 0.000000, -0.009533) 32 O ( 0.000000, 0.000000, -0.009535) 33 O ( 0.000000, 0.000000, -0.001694) 34 O ( 0.000000, 0.000000, -0.000044) 35 O ( 0.000000, 0.000000, -0.000914) 36 O ( 0.000000, 0.000000, -0.000922) 37 O ( 0.000000, 0.000000, 0.057866) 38 O ( 0.000000, 0.000000, 0.001902) 39 O ( 0.000000, 0.000000, 0.000814) 40 O ( 0.000000, 0.000000, 0.000871) 41 O ( 0.000000, 0.000000, -0.122218) 42 O ( 0.000000, 0.000000, 0.018125) 43 O ( 0.000000, 0.000000, 0.018302) 44 O ( 0.000000, 0.000000, 0.137297) 45 O ( 0.000000, 0.000000, 0.140229) 46 O ( 0.000000, 0.000000, 0.138197) 47 Ru ( 0.000000, 0.000000, -0.142596) 48 Ru ( 0.000000, 0.000000, 0.562610) 49 Ru ( 0.000000, 0.000000, -0.069578) 50 Ru ( 0.000000, 0.000000, 0.015713) 51 Ru ( 0.000000, 0.000000, 0.009910) 52 Ru ( 0.000000, 0.000000, 0.102646) 53 Ru ( 0.000000, 0.000000, -0.020263) 54 Ru ( 0.000000, 0.000000, -0.589490) 55 Ru ( 0.000000, 0.000000, -0.143697) 56 Ru ( 0.000000, 0.000000, 0.582920) 57 Ru ( 0.000000, 0.000000, -0.080725) 58 Ru ( 0.000000, 0.000000, 0.013804) 59 Ru ( 0.000000, 0.000000, 0.110863) 60 Ru ( 0.000000, 0.000000, 0.042900) 61 Ru ( 0.000000, 0.000000, -0.101007) 62 Ru ( 0.000000, 0.000000, -0.344263) 63 Ru ( 0.000000, 0.000000, -0.151353) 64 Ru ( 0.000000, 0.000000, 0.558989) 65 Ru ( 0.000000, 0.000000, -0.078819) 66 Ru ( 0.000000, 0.000000, 0.038770) 67 Ru ( 0.000000, 0.000000, 0.035512) 68 Ru ( 0.000000, 0.000000, -0.002945) 69 Ru ( 0.000000, 0.000000, 0.151082) 70 O ( 0.000000, 0.000000, -0.081169) 71 O ( 0.000000, 0.000000, -0.013580) 72 O ( 0.000000, 0.000000, -0.004033) 73 Ni ( 0.000000, 0.000000, 0.978772) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +399.200895 Potential: -560.350561 External: +0.000000 XC: -386.496917 Entropy (-ST): -1.668976 Local: +23.541836 -------------------------- Free energy: -525.773723 Extrapolated: -524.939235 Dipole-layer corrected work functions: 5.653105, 6.645520 eV Spin contamination: 2.647786 electrons Fermi level: -6.14931 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26339 0.25261 -6.21164 0.21699 0 341 -6.23040 0.23077 -6.13171 0.15204 0 342 -6.21313 0.21811 -6.09700 0.12404 0 343 -6.12731 0.14841 -6.04018 0.08379 1 340 -6.27418 0.25902 -6.15015 0.16737 1 341 -6.25108 0.24484 -6.10769 0.13247 1 342 -6.18774 0.19830 -6.07594 0.10812 1 343 -6.16402 0.17890 -6.03126 0.07832 No gap Forces in eV/Ang: 0 O 0.00025 0.00400 -0.35246 1 O 0.00050 -0.00376 0.42233 2 O -0.47171 0.00226 -0.66910 3 O 0.47155 0.00224 -0.66903 4 O 0.00321 0.00432 0.00757 5 O 0.00226 0.05172 0.48245 6 O -0.00597 -0.00304 -0.06788 7 O 0.00601 -0.00251 -0.06803 8 O -0.00641 0.01914 -0.01560 9 O -0.00969 -0.01017 0.01953 10 O 0.01122 -0.00283 -0.01602 11 O -0.01644 -0.00389 -0.01395 12 O 0.01522 0.01801 0.02898 13 O -0.00571 0.01011 0.00571 14 O 0.00018 0.00493 -0.30654 15 O 0.00012 -0.00209 0.43041 16 O -0.47679 -0.00269 -0.67066 17 O 0.47668 -0.00272 -0.67061 18 O -0.00186 -0.01322 0.00016 19 O 0.00366 -0.03523 0.24956 20 O -0.02855 -0.00528 -0.05455 21 O 0.02872 -0.00555 -0.05424 22 O -0.00287 -0.00918 0.00978 23 O -0.00370 0.00397 0.01055 24 O -0.00214 0.00148 0.02738 25 O -0.00753 -0.00217 0.02079 26 O 0.00842 -0.00573 -0.00543 27 O 0.01421 0.01736 0.01924 28 O -0.00690 0.00428 0.01256 29 O 0.00006 -0.00523 -0.35563 30 O 0.00042 0.01427 0.37354 31 O -0.46602 0.00047 -0.67054 32 O 0.46597 0.00051 -0.67053 33 O 0.00470 0.00112 0.01683 34 O 0.00445 -0.01083 0.54023 35 O -0.03836 -0.00264 -0.04105 36 O 0.03827 -0.00306 -0.04155 37 O -0.00230 -0.00725 0.00414 38 O -0.00259 0.01523 0.10424 39 O -0.00256 -0.00230 -0.00313 40 O -0.00122 0.00251 0.00272 41 O 0.02087 -0.00052 -0.02919 42 O 0.00721 0.00921 0.03680 43 O -0.01151 0.02034 0.03767 44 O 0.00012 0.00868 1.50180 45 O 0.00005 -0.00484 1.49829 46 O -0.00003 0.00036 1.49355 47 Ru 0.00020 -0.00282 1.66010 48 Ru -0.00005 -0.00938 -2.44832 49 Ru -0.00167 0.03721 0.24951 50 Ru -0.00134 -0.00877 -0.33398 51 Ru -0.00160 0.00696 0.01293 52 Ru -0.00086 -0.00088 -0.00011 53 Ru -0.00513 0.01760 0.01681 54 Ru -0.00350 0.01569 0.01510 55 Ru 0.00019 0.00425 1.64882 56 Ru 0.00006 0.02430 -2.44144 57 Ru -0.00029 -0.04044 0.20134 58 Ru -0.00191 0.02469 -0.32415 59 Ru -0.00085 -0.00607 -0.00224 60 Ru -0.00290 0.01677 0.00037 61 Ru 0.00101 0.00108 0.01746 62 Ru 0.00691 -0.00837 0.00282 63 Ru 0.00019 -0.00215 1.66651 64 Ru -0.00023 -0.01980 -2.42763 65 Ru -0.00155 -0.02599 0.33264 66 Ru -0.00106 -0.02429 -0.33849 67 Ru -0.00485 -0.00423 0.04213 68 Ru -0.00143 -0.00068 0.00142 69 Ru 0.00316 -0.00348 -0.04602 70 O 0.02035 0.00780 -0.00622 71 O 0.02334 0.01839 0.01102 72 O 0.00526 0.00959 0.00373 73 Ni -0.00181 0.00201 0.00967 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196976 0.012573 20.167036 ( 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 -0.004923 0.051080 23.349119 ( 0.0000, 0.0000, 0.0000) 9 O 3.196664 -0.008050 22.705198 ( 0.0000, 0.0000, 0.0000) 10 O 1.245031 1.562083 21.417254 ( 0.0000, 0.0000, 0.0000) 11 O 5.147738 1.561927 21.415887 ( 0.0000, 0.0000, 0.0000) 12 O -0.008590 0.134794 25.872849 ( 0.0000, 0.0000, 0.0000) 13 O 4.409530 1.527049 24.640871 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197276 3.090567 20.159469 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.006182 3.110935 23.364886 ( 0.0000, 0.0000, 0.0000) 23 O 3.196225 3.110136 22.752807 ( 0.0000, 0.0000, 0.0000) 24 O 1.241046 4.648948 21.406526 ( 0.0000, 0.0000, 0.0000) 25 O 5.151805 4.648493 21.403929 ( 0.0000, 0.0000, 0.0000) 26 O -0.003563 3.115152 25.754433 ( 0.0000, 0.0000, 0.0000) 27 O 4.405664 4.692593 24.673522 ( 0.0000, 0.0000, 0.0000) 28 O 1.975276 4.694233 24.675505 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197349 6.212090 20.157659 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008747 6.155663 23.371599 ( 0.0000, 0.0000, 0.0000) 38 O 3.197191 6.210615 22.600354 ( 0.0000, 0.0000, 0.0000) 39 O 1.243873 7.772093 21.421489 ( 0.0000, 0.0000, 0.0000) 40 O 5.149617 7.772079 21.420540 ( 0.0000, 0.0000, 0.0000) 41 O -0.011944 6.085240 25.948059 ( 0.0000, 0.0000, 0.0000) 42 O 4.411082 7.764261 24.727334 ( 0.0000, 0.0000, 0.0000) 43 O 1.971406 7.758692 24.725535 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001354 0.004809 21.440545 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196329 1.551394 21.462753 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191339 -0.027802 24.952595 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006584 1.508752 24.685632 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001719 3.106018 21.430500 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196781 4.615492 21.414541 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190138 3.097363 24.847463 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007995 4.731339 24.765492 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001396 6.206895 21.443932 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196934 7.807598 21.419207 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191521 6.240414 24.458107 ( 0.0000, 0.0000, 0.0000) 70 O 3.191161 3.079651 26.550492 ( 0.0000, 0.0000, 0.0000) 71 O 3.183207 0.068598 26.639457 ( 0.0000, 0.0000, 0.0000) 72 O 1.972478 1.528801 24.637214 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.005989 7.789961 24.703819 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:36:32 -2.81 +inf -525.045718 3 1 +1.8248 iter: 2 07:37:32 -2.37 -2.54 -537.880342 3 1 +1.2060 iter: 3 07:38:33 -2.40 -1.57 -524.863583 4 1 +1.5176 iter: 4 07:39:34 -3.13 -2.84 -524.917403 2 1 +1.7276 iter: 5 07:40:34 -3.46 -3.33 -524.931234 3 1 +1.7736 iter: 6 07:41:35 -3.89 -3.41 -524.941025 3 1 +1.8057 iter: 7 07:42:35 -4.42 -3.35 -524.942223 3 1 +1.7981 iter: 8 07:43:35 -4.92 -3.71 -524.943109 2 1 +1.7835 iter: 9 07:44:36 -5.41 -3.59 -524.941149 2 1 +1.7850 iter: 10 07:45:36 -5.71 -3.83 -524.941541 2 1 +1.7868 iter: 11 07:46:36 -5.69 -3.90 -524.941187 2 1 +1.7899 iter: 12 07:47:37 -5.83 -4.07 -524.940062 2 1 +1.7908 iter: 13 07:48:37 -6.19 -3.92 -524.941076 2 1 +1.7953 iter: 14 07:49:37 -6.38 -4.02 -524.941599 2 1 +1.7857 iter: 15 07:50:38 -6.33 -3.84 -524.941023 2 1 +1.7887 iter: 16 07:51:38 -6.59 -4.25 -524.940977 2 1 +1.7917 iter: 17 07:52:39 -7.00 -4.48 -524.941129 2 1 +1.7930 iter: 18 07:53:39 -7.21 -4.49 -524.940552 2 1 +1.7928 iter: 19 07:54:40 -7.49 -4.36 -524.941065 2 1 +1.7942 Converged after 19 iterations. Dipole moment: (-56.154806, -63.374850, -0.326205) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.787907) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000701) 1 O ( 0.000000, 0.000000, 0.024326) 2 O ( 0.000000, 0.000000, -0.009642) 3 O ( 0.000000, 0.000000, -0.009640) 4 O ( 0.000000, 0.000000, 0.001211) 5 O ( 0.000000, 0.000000, 0.000588) 6 O ( 0.000000, 0.000000, -0.001294) 7 O ( 0.000000, 0.000000, -0.001305) 8 O ( 0.000000, 0.000000, 0.062737) 9 O ( 0.000000, 0.000000, 0.008721) 10 O ( 0.000000, 0.000000, 0.001983) 11 O ( 0.000000, 0.000000, 0.002065) 12 O ( 0.000000, 0.000000, -0.206214) 13 O ( 0.000000, 0.000000, -0.004001) 14 O ( 0.000000, 0.000000, 0.000795) 15 O ( 0.000000, 0.000000, 0.024252) 16 O ( 0.000000, 0.000000, -0.009802) 17 O ( 0.000000, 0.000000, -0.009803) 18 O ( 0.000000, 0.000000, 0.002505) 19 O ( 0.000000, 0.000000, -0.003400) 20 O ( 0.000000, 0.000000, -0.000968) 21 O ( 0.000000, 0.000000, -0.000984) 22 O ( 0.000000, 0.000000, 0.024026) 23 O ( 0.000000, 0.000000, 0.015167) 24 O ( 0.000000, 0.000000, 0.001313) 25 O ( 0.000000, 0.000000, 0.001469) 26 O ( 0.000000, 0.000000, -0.014294) 27 O ( 0.000000, 0.000000, 0.011270) 28 O ( 0.000000, 0.000000, 0.011462) 29 O ( 0.000000, 0.000000, 0.000092) 30 O ( 0.000000, 0.000000, 0.025069) 31 O ( 0.000000, 0.000000, -0.009383) 32 O ( 0.000000, 0.000000, -0.009386) 33 O ( 0.000000, 0.000000, -0.001731) 34 O ( 0.000000, 0.000000, -0.000071) 35 O ( 0.000000, 0.000000, -0.000909) 36 O ( 0.000000, 0.000000, -0.000909) 37 O ( 0.000000, 0.000000, 0.059074) 38 O ( 0.000000, 0.000000, 0.001923) 39 O ( 0.000000, 0.000000, 0.000977) 40 O ( 0.000000, 0.000000, 0.001022) 41 O ( 0.000000, 0.000000, -0.120221) 42 O ( 0.000000, 0.000000, 0.017995) 43 O ( 0.000000, 0.000000, 0.018209) 44 O ( 0.000000, 0.000000, 0.136482) 45 O ( 0.000000, 0.000000, 0.139374) 46 O ( 0.000000, 0.000000, 0.137279) 47 Ru ( 0.000000, 0.000000, -0.140572) 48 Ru ( 0.000000, 0.000000, 0.560078) 49 Ru ( 0.000000, 0.000000, -0.069097) 50 Ru ( 0.000000, 0.000000, 0.015501) 51 Ru ( 0.000000, 0.000000, 0.013463) 52 Ru ( 0.000000, 0.000000, 0.104461) 53 Ru ( 0.000000, 0.000000, -0.021140) 54 Ru ( 0.000000, 0.000000, -0.587157) 55 Ru ( 0.000000, 0.000000, -0.142495) 56 Ru ( 0.000000, 0.000000, 0.579144) 57 Ru ( 0.000000, 0.000000, -0.080291) 58 Ru ( 0.000000, 0.000000, 0.013912) 59 Ru ( 0.000000, 0.000000, 0.108190) 60 Ru ( 0.000000, 0.000000, 0.043626) 61 Ru ( 0.000000, 0.000000, -0.100166) 62 Ru ( 0.000000, 0.000000, -0.336850) 63 Ru ( 0.000000, 0.000000, -0.149293) 64 Ru ( 0.000000, 0.000000, 0.555555) 65 Ru ( 0.000000, 0.000000, -0.078242) 66 Ru ( 0.000000, 0.000000, 0.038388) 67 Ru ( 0.000000, 0.000000, 0.038698) 68 Ru ( 0.000000, 0.000000, -0.003908) 69 Ru ( 0.000000, 0.000000, 0.150435) 70 O ( 0.000000, 0.000000, -0.080147) 71 O ( 0.000000, 0.000000, -0.013825) 72 O ( 0.000000, 0.000000, -0.004011) 73 Ni ( 0.000000, 0.000000, 0.992047) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.791346 Potential: -560.017365 External: +0.000000 XC: -386.419629 Entropy (-ST): -1.667490 Local: +23.538328 -------------------------- Free energy: -525.774811 Extrapolated: -524.941065 Dipole-layer corrected work functions: 5.653880, 6.643558 eV Spin contamination: 2.623761 electrons Fermi level: -6.14872 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26524 0.25409 -6.21170 0.21749 0 341 -6.23034 0.23114 -6.13023 0.15131 0 342 -6.21926 0.22313 -6.09536 0.12323 0 343 -6.12698 0.14862 -6.03948 0.08373 1 340 -6.27748 0.26125 -6.14894 0.16685 1 341 -6.25313 0.24655 -6.10736 0.13269 1 342 -6.18703 0.19821 -6.07417 0.10727 1 343 -6.16290 0.17847 -6.02688 0.07607 No gap Forces in eV/Ang: 0 O 0.00014 0.00337 -0.35307 1 O 0.00039 -0.00341 0.42287 2 O -0.47205 0.00232 -0.66926 3 O 0.47199 0.00233 -0.66919 4 O -0.00007 0.02308 0.03808 5 O -0.00058 0.04394 0.50083 6 O -0.00826 -0.00195 -0.06448 7 O 0.00824 -0.00170 -0.06530 8 O -0.01021 0.00072 -0.04096 9 O -0.01074 -0.01023 0.02457 10 O 0.00757 0.00626 -0.01178 11 O -0.00610 0.00623 -0.00906 12 O 0.00997 -0.06442 0.01615 13 O 0.00868 0.00816 0.01337 14 O 0.00006 0.00419 -0.30648 15 O 0.00014 -0.00282 0.43114 16 O -0.47680 -0.00265 -0.67085 17 O 0.47676 -0.00272 -0.67078 18 O -0.00299 -0.03261 0.01334 19 O 0.00105 -0.03233 0.25725 20 O -0.02869 -0.00464 -0.05620 21 O 0.02896 -0.00437 -0.05609 22 O -0.00370 -0.00840 0.02271 23 O -0.00094 0.01640 -0.02435 24 O 0.00464 -0.00496 0.01425 25 O -0.00861 -0.00639 0.01112 26 O -0.01301 0.00020 -0.00156 27 O 0.00099 -0.00234 0.02303 28 O 0.00456 -0.00770 0.00354 29 O -0.00006 -0.00458 -0.35674 30 O 0.00019 0.01425 0.37471 31 O -0.46631 0.00037 -0.67070 32 O 0.46632 0.00042 -0.67069 33 O -0.00259 0.00137 0.04117 34 O 0.00164 -0.01003 0.55455 35 O -0.03769 -0.00452 -0.04335 36 O 0.03781 -0.00525 -0.04431 37 O 0.00397 0.00415 0.00786 38 O -0.00650 0.00123 0.05612 39 O 0.01214 0.00279 -0.01216 40 O -0.01001 0.00710 -0.01824 41 O 0.00173 0.05186 -0.04130 42 O 0.01635 -0.00865 0.01110 43 O -0.00877 0.03725 0.04082 44 O 0.00010 0.00857 1.49972 45 O -0.00001 -0.00473 1.49625 46 O 0.00002 0.00032 1.49212 47 Ru 0.00010 -0.00288 1.66186 48 Ru -0.00018 -0.00967 -2.45237 49 Ru -0.00086 0.03051 0.24773 50 Ru -0.00040 -0.00880 -0.33189 51 Ru -0.00010 0.00265 -0.01090 52 Ru 0.00248 0.00709 -0.01017 53 Ru -0.00344 0.03365 -0.00051 54 Ru 0.00074 0.04087 0.00659 55 Ru 0.00016 0.00416 1.65056 56 Ru -0.00005 0.02404 -2.44412 57 Ru 0.00020 -0.03238 0.21023 58 Ru -0.00128 0.02300 -0.32185 59 Ru 0.00282 0.00118 -0.01164 60 Ru -0.00190 0.01085 -0.00301 61 Ru 0.00656 -0.00778 0.01875 62 Ru 0.00792 -0.03296 0.00796 63 Ru 0.00011 -0.00207 1.66837 64 Ru -0.00030 -0.01908 -2.43158 65 Ru -0.00055 -0.02647 0.34191 66 Ru -0.00046 -0.02140 -0.33136 67 Ru -0.00452 -0.00456 0.03782 68 Ru -0.00136 -0.00015 -0.00994 69 Ru -0.00135 0.00504 -0.03900 70 O 0.02017 -0.01490 0.01085 71 O 0.01077 0.02438 0.02106 72 O 0.00535 0.01218 0.01779 73 Ni -0.00908 0.00179 0.03316 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ru ORu O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197184 0.013160 20.167431 ( 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 -0.005108 0.050196 23.347785 ( 0.0000, 0.0000, 0.0000) 9 O 3.196635 -0.008063 22.705823 ( 0.0000, 0.0000, 0.0000) 10 O 1.245538 1.562101 21.416750 ( 0.0000, 0.0000, 0.0000) 11 O 5.147810 1.561927 21.415361 ( 0.0000, 0.0000, 0.0000) 12 O -0.008611 0.132167 25.870853 ( 0.0000, 0.0000, 0.0000) 13 O 4.409732 1.527580 24.640413 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197391 3.089939 20.159481 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.006140 3.110784 23.365054 ( 0.0000, 0.0000, 0.0000) 23 O 3.196354 3.110604 22.751809 ( 0.0000, 0.0000, 0.0000) 24 O 1.241377 4.648921 21.406743 ( 0.0000, 0.0000, 0.0000) 25 O 5.151917 4.648487 21.404069 ( 0.0000, 0.0000, 0.0000) 26 O -0.004022 3.114629 25.755475 ( 0.0000, 0.0000, 0.0000) 27 O 4.405701 4.691966 24.674354 ( 0.0000, 0.0000, 0.0000) 28 O 1.975176 4.693352 24.675607 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197511 6.212199 20.157877 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008514 6.156091 23.370838 ( 0.0000, 0.0000, 0.0000) 38 O 3.197199 6.210728 22.602452 ( 0.0000, 0.0000, 0.0000) 39 O 1.244253 7.772165 21.420736 ( 0.0000, 0.0000, 0.0000) 40 O 5.149673 7.772236 21.419727 ( 0.0000, 0.0000, 0.0000) 41 O -0.011977 6.088279 25.943260 ( 0.0000, 0.0000, 0.0000) 42 O 4.410943 7.763790 24.725983 ( 0.0000, 0.0000, 0.0000) 43 O 1.971359 7.759188 24.724271 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001106 0.004674 21.440132 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196667 1.551570 21.462642 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191181 -0.027788 24.950433 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006675 1.508790 24.685446 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001402 3.105958 21.429952 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197014 4.616050 21.414574 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190179 3.097152 24.848045 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007895 4.730024 24.764312 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001226 6.207062 21.444627 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197157 7.807530 21.419140 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.191432 6.239981 24.458185 ( 0.0000, 0.0000, 0.0000) 70 O 3.191297 3.078577 26.550849 ( 0.0000, 0.0000, 0.0000) 71 O 3.183324 0.069217 26.637506 ( 0.0000, 0.0000, 0.0000) 72 O 1.972398 1.529358 24.636757 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.006237 7.789532 24.701190 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:56:58 -3.55 +inf -525.277524 3 1 +1.4983 iter: 2 07:57:58 -2.07 -2.35 -561.598421 3 1 +0.3857 iter: 3 07:58:59 -2.18 -1.37 -524.806252 4 1 +1.6324 iter: 4 08:00:00 -2.98 -3.04 -524.912930 3 1 +1.7717 iter: 5 08:01:01 -3.49 -3.27 -524.936552 3 1 +1.8333 iter: 6 08:02:01 -3.82 -3.28 -524.937251 3 1 +1.8180 iter: 7 08:03:02 -4.19 -3.44 -524.939858 3 1 +1.8063 iter: 8 08:04:02 -4.73 -3.74 -524.939598 3 1 +1.7984 iter: 9 08:05:03 -5.14 -3.83 -524.940093 2 1 +1.7936 iter: 10 08:06:03 -5.12 -3.82 -524.947935 2 1 +1.7731 iter: 11 08:07:04 -5.53 -3.29 -524.940299 2 1 +1.7770 iter: 12 08:08:04 -5.98 -4.06 -524.940540 2 1 +1.7844 iter: 13 08:09:04 -6.30 -4.20 -524.939731 2 1 +1.7837 iter: 14 08:10:04 -6.79 -4.20 -524.940073 2 1 +1.7849 iter: 15 08:11:04 -6.78 -4.25 -524.940259 2 1 +1.7823 iter: 16 08:12:05 -6.67 -4.37 -524.939949 2 1 +1.7824 iter: 17 08:13:05 -6.96 -4.67 -524.940200 2 1 +1.7830 iter: 18 08:14:06 -7.50 -4.76 -524.940207 2 1 +1.7827 Converged after 18 iterations. Dipole moment: (-56.152691, -63.345181, -0.326935) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.782293) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000680) 1 O ( 0.000000, 0.000000, 0.024119) 2 O ( 0.000000, 0.000000, -0.009561) 3 O ( 0.000000, 0.000000, -0.009559) 4 O ( 0.000000, 0.000000, 0.001244) 5 O ( 0.000000, 0.000000, 0.000551) 6 O ( 0.000000, 0.000000, -0.001276) 7 O ( 0.000000, 0.000000, -0.001286) 8 O ( 0.000000, 0.000000, 0.062206) 9 O ( 0.000000, 0.000000, 0.008630) 10 O ( 0.000000, 0.000000, 0.001995) 11 O ( 0.000000, 0.000000, 0.002079) 12 O ( 0.000000, 0.000000, -0.205320) 13 O ( 0.000000, 0.000000, -0.004031) 14 O ( 0.000000, 0.000000, 0.000758) 15 O ( 0.000000, 0.000000, 0.024044) 16 O ( 0.000000, 0.000000, -0.009715) 17 O ( 0.000000, 0.000000, -0.009716) 18 O ( 0.000000, 0.000000, 0.002569) 19 O ( 0.000000, 0.000000, -0.003363) 20 O ( 0.000000, 0.000000, -0.000951) 21 O ( 0.000000, 0.000000, -0.000965) 22 O ( 0.000000, 0.000000, 0.023498) 23 O ( 0.000000, 0.000000, 0.014788) 24 O ( 0.000000, 0.000000, 0.001324) 25 O ( 0.000000, 0.000000, 0.001475) 26 O ( 0.000000, 0.000000, -0.013817) 27 O ( 0.000000, 0.000000, 0.010971) 28 O ( 0.000000, 0.000000, 0.011137) 29 O ( 0.000000, 0.000000, 0.000081) 30 O ( 0.000000, 0.000000, 0.024836) 31 O ( 0.000000, 0.000000, -0.009289) 32 O ( 0.000000, 0.000000, -0.009293) 33 O ( 0.000000, 0.000000, -0.001674) 34 O ( 0.000000, 0.000000, -0.000125) 35 O ( 0.000000, 0.000000, -0.000898) 36 O ( 0.000000, 0.000000, -0.000896) 37 O ( 0.000000, 0.000000, 0.058857) 38 O ( 0.000000, 0.000000, 0.001908) 39 O ( 0.000000, 0.000000, 0.000987) 40 O ( 0.000000, 0.000000, 0.001029) 41 O ( 0.000000, 0.000000, -0.118619) 42 O ( 0.000000, 0.000000, 0.017835) 43 O ( 0.000000, 0.000000, 0.018032) 44 O ( 0.000000, 0.000000, 0.135469) 45 O ( 0.000000, 0.000000, 0.138331) 46 O ( 0.000000, 0.000000, 0.136252) 47 Ru ( 0.000000, 0.000000, -0.138904) 48 Ru ( 0.000000, 0.000000, 0.556039) 49 Ru ( 0.000000, 0.000000, -0.068760) 50 Ru ( 0.000000, 0.000000, 0.015468) 51 Ru ( 0.000000, 0.000000, 0.013927) 52 Ru ( 0.000000, 0.000000, 0.104650) 53 Ru ( 0.000000, 0.000000, -0.020785) 54 Ru ( 0.000000, 0.000000, -0.583851) 55 Ru ( 0.000000, 0.000000, -0.141251) 56 Ru ( 0.000000, 0.000000, 0.574556) 57 Ru ( 0.000000, 0.000000, -0.079925) 58 Ru ( 0.000000, 0.000000, 0.014168) 59 Ru ( 0.000000, 0.000000, 0.104897) 60 Ru ( 0.000000, 0.000000, 0.044010) 61 Ru ( 0.000000, 0.000000, -0.097127) 62 Ru ( 0.000000, 0.000000, -0.331025) 63 Ru ( 0.000000, 0.000000, -0.147399) 64 Ru ( 0.000000, 0.000000, 0.551055) 65 Ru ( 0.000000, 0.000000, -0.077805) 66 Ru ( 0.000000, 0.000000, 0.038092) 67 Ru ( 0.000000, 0.000000, 0.038305) 68 Ru ( 0.000000, 0.000000, -0.004499) 69 Ru ( 0.000000, 0.000000, 0.146656) 70 O ( 0.000000, 0.000000, -0.077857) 71 O ( 0.000000, 0.000000, -0.013466) 72 O ( 0.000000, 0.000000, -0.004027) 73 Ni ( 0.000000, 0.000000, 0.990441) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.942527 Potential: -560.145745 External: +0.000000 XC: -386.438568 Entropy (-ST): -1.669859 Local: +23.536507 -------------------------- Free energy: -525.775136 Extrapolated: -524.940207 Dipole-layer corrected work functions: 5.653490, 6.645384 eV Spin contamination: 2.599234 electrons Fermi level: -6.14944 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26486 0.25343 -6.21113 0.21651 0 341 -6.23072 0.23090 -6.13101 0.15135 0 342 -6.21763 0.22139 -6.09617 0.12330 0 343 -6.12724 0.14825 -6.04001 0.08360 1 340 -6.27613 0.26007 -6.14970 0.16689 1 341 -6.25257 0.24573 -6.10822 0.13280 1 342 -6.18780 0.19825 -6.07569 0.10785 1 343 -6.16453 0.17922 -6.02922 0.07703 No gap Forces in eV/Ang: 0 O 0.00018 0.00370 -0.35294 1 O 0.00030 -0.00299 0.42118 2 O -0.47220 0.00231 -0.66909 3 O 0.47210 0.00232 -0.66903 4 O -0.00090 0.00986 0.02779 5 O 0.00077 0.04617 0.49179 6 O -0.00708 -0.00254 -0.06566 7 O 0.00689 -0.00234 -0.06595 8 O -0.00901 0.01984 -0.02508 9 O -0.00990 -0.00442 0.01454 10 O -0.00282 0.00367 -0.00488 11 O 0.00214 0.00439 -0.00270 12 O 0.01024 -0.01812 0.01937 13 O 0.00821 0.00316 0.00841 14 O 0.00013 0.00429 -0.30701 15 O 0.00009 -0.00329 0.42998 16 O -0.47689 -0.00269 -0.67066 17 O 0.47681 -0.00275 -0.67060 18 O -0.00318 -0.01230 0.01456 19 O 0.00216 -0.03189 0.25258 20 O -0.02911 -0.00481 -0.05446 21 O 0.02921 -0.00462 -0.05402 22 O -0.00408 -0.00928 0.01149 23 O -0.00081 0.01132 -0.00457 24 O -0.00120 -0.00016 0.01727 25 O -0.00318 -0.00215 0.01506 26 O -0.00786 0.00033 -0.00834 27 O -0.00147 0.00595 0.01682 28 O 0.00597 -0.00076 0.00469 29 O 0.00003 -0.00507 -0.35704 30 O 0.00014 0.01404 0.37396 31 O -0.46642 0.00043 -0.67053 32 O 0.46639 0.00047 -0.67054 33 O -0.00318 0.00021 0.03849 34 O 0.00246 -0.01231 0.55327 35 O -0.03801 -0.00376 -0.04203 36 O 0.03795 -0.00435 -0.04238 37 O 0.00093 -0.00968 0.00439 38 O -0.00556 0.00270 0.02184 39 O 0.00783 -0.00014 -0.00644 40 O -0.00814 0.00372 -0.00902 41 O 0.01609 0.02027 -0.02343 42 O 0.00546 -0.00535 0.02094 43 O -0.00588 0.01880 0.04398 44 O 0.00009 0.00863 1.50277 45 O -0.00001 -0.00486 1.49905 46 O 0.00000 0.00042 1.49507 47 Ru 0.00012 -0.00280 1.66186 48 Ru -0.00010 -0.00932 -2.44982 49 Ru -0.00093 0.02899 0.25450 50 Ru -0.00049 -0.01065 -0.33264 51 Ru 0.00101 0.00901 -0.01370 52 Ru 0.00109 -0.00498 0.00405 53 Ru 0.00472 0.02962 0.01952 54 Ru 0.00458 0.01481 0.01311 55 Ru 0.00018 0.00411 1.65066 56 Ru 0.00004 0.02392 -2.44211 57 Ru -0.00014 -0.03111 0.21162 58 Ru -0.00139 0.02588 -0.32112 59 Ru 0.00151 0.00201 0.00386 60 Ru -0.00094 0.00421 -0.00559 61 Ru 0.00552 -0.00636 0.00735 62 Ru 0.00681 -0.01597 0.02900 63 Ru 0.00013 -0.00209 1.66849 64 Ru -0.00020 -0.01923 -2.42927 65 Ru -0.00041 -0.02564 0.34412 66 Ru -0.00046 -0.02251 -0.33171 67 Ru -0.00240 -0.00804 0.01682 68 Ru -0.00120 0.00887 -0.00186 69 Ru -0.00445 0.00183 -0.00085 70 O 0.01874 -0.00752 0.01393 71 O 0.01404 0.02362 0.01664 72 O 0.00000 0.00968 0.01263 73 Ni -0.00518 0.00897 0.02799 Writing to Ni-A2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 110.376 110.375 0.2% | Symmetrize density: 0.001 0.001 0.0% | Forces: 362.165 362.165 0.7% | Hamiltonian: 16.068 0.014 0.0% | Atomic: 0.012 0.012 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.014 0.014 0.0% | Communicate: 8.415 8.415 0.0% | Hartree integrate/restrict: 0.118 0.118 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.613 1.340 0.0% | Communicate bwd 0: 0.452 0.452 0.0% | Communicate bwd 1: 0.435 0.435 0.0% | Communicate fwd 0: 0.400 0.400 0.0% | Communicate fwd 1: 0.466 0.466 0.0% | fft: 0.242 0.242 0.0% | fft2: 0.277 0.277 0.0% | XC 3D grid: 3.864 3.864 0.0% | vbar: 0.017 0.017 0.0% | LCAO initialization: 44.239 4.057 0.0% | LCAO eigensolver: 21.460 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.017 7.017 0.0% | Orbital Layouts: 14.369 14.369 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.052 0.052 0.0% | LCAO to grid: 15.466 15.466 0.0% | Set positions (LCAO WFS): 3.257 2.643 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.352 0.352 0.0% | mktci: 0.256 0.256 0.0% | Redistribute: 0.029 0.029 0.0% | SCF-cycle: 48987.349 2147.171 4.2% |-| Davidson: 46064.651 7471.776 14.7% |-----| Apply hamiltonian: 1015.138 1015.138 2.0% || Subspace diag: 6983.848 0.448 0.0% | calc_h_matrix: 2587.215 1788.555 3.5% || Apply hamiltonian: 798.661 798.661 1.6% || diagonalize: 413.514 413.514 0.8% | rotate_psi: 3982.671 3982.671 7.8% |--| calc. matrices: 18575.278 13203.010 26.0% |---------| Apply hamiltonian: 5372.268 5372.268 10.6% |---| diagonalize: 4001.158 4001.158 7.9% |--| rotate_psi: 8017.453 8017.453 15.8% |-----| Density: 110.557 0.025 0.0% | Atomic density matrices: 14.876 14.876 0.0% | Mix: 4.677 4.677 0.0% | Multipole moments: 0.989 0.989 0.0% | Pseudo density: 89.989 89.960 0.2% | Symmetrize density: 0.029 0.029 0.0% | Hamiltonian: 513.434 0.455 0.0% | Atomic: 0.404 0.398 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.446 0.446 0.0% | Communicate: 266.582 266.582 0.5% | Hartree integrate/restrict: 3.800 3.800 0.0% | Poisson: 116.512 43.785 0.1% | Communicate bwd 0: 14.754 14.754 0.0% | Communicate bwd 1: 14.107 14.107 0.0% | Communicate fwd 0: 12.992 12.992 0.0% | Communicate fwd 1: 14.619 14.619 0.0% | fft: 7.619 7.619 0.0% | fft2: 8.636 8.636 0.0% | XC 3D grid: 124.693 124.693 0.2% | vbar: 0.543 0.543 0.0% | Orthonormalize: 151.536 0.021 0.0% | calc_s_matrix: 25.978 25.978 0.1% | inverse-cholesky: 65.846 65.846 0.1% | projections: 0.004 0.004 0.0% | rotate_psi_s: 59.687 59.687 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1266.697 1266.697 2.5% || ------------------------------------------------------------------- Total: 50786.924 100.0% Memory usage: 522.59 MiB Date: Tue Jun 14 08:14:22 2022