___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node252.cluster Date: Fri Jun 10 17:44:08 2022 Arch: x86_64 Pid: 40704 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: -2812540.840561 Spin-polarized calculation. Magnetic moment: 8.400000 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: 107.65 MiB Calculator: 231.49 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 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: 223.06 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.51 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1327 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197716 0.002179 20.151778 ( 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 -0.001339 0.044394 23.356717 ( 0.0000, 0.0000, 0.0000) 9 O 3.197727 0.002319 22.720411 ( 0.0000, 0.0000, 0.0000) 10 O 1.240001 1.550511 21.413756 ( 0.0000, 0.0000, 0.0000) 11 O 5.155343 1.550756 21.413512 ( 0.0000, 0.0000, 0.0000) 12 O 0.000289 0.052084 25.847487 ( 0.0000, 0.0000, 0.0000) 13 O 4.405313 1.526987 24.731715 ( 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 3.197657 3.105316 20.161406 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000497 3.084682 23.382851 ( 0.0000, 0.0000, 0.0000) 23 O 3.197789 3.091673 22.587318 ( 0.0000, 0.0000, 0.0000) 24 O 1.233815 4.654516 21.419245 ( 0.0000, 0.0000, 0.0000) 25 O 5.161620 4.654592 21.418892 ( 0.0000, 0.0000, 0.0000) 26 O -0.000495 3.108489 25.779260 ( 0.0000, 0.0000, 0.0000) 27 O 4.413748 4.664711 24.751892 ( 0.0000, 0.0000, 0.0000) 28 O 1.980956 4.664697 24.751778 ( 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 3.197620 6.217902 20.159853 ( 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 -0.000292 6.198877 23.387316 ( 0.0000, 0.0000, 0.0000) 38 O 3.197653 6.227935 22.582166 ( 0.0000, 0.0000, 0.0000) 39 O 1.249250 7.775281 21.421023 ( 0.0000, 0.0000, 0.0000) 40 O 5.146021 7.774926 21.420804 ( 0.0000, 0.0000, 0.0000) 41 O -0.000521 6.156808 25.928184 ( 0.0000, 0.0000, 0.0000) 42 O 4.400873 7.750525 24.713470 ( 0.0000, 0.0000, 0.0000) 43 O 1.992433 7.749607 24.712507 ( 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 -0.000179 -0.009009 21.446580 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197703 1.519261 21.459768 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196373 -0.067120 25.021957 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000883 1.513989 24.708469 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000001 3.101553 21.441103 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197707 4.660132 21.419468 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000368 4.749605 24.792369 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000007 6.219513 21.458046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197647 7.807094 21.455233 ( 0.0000, 0.0000, 0.0000) 68 O 3.194842 -0.008585 26.698976 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197256 6.190166 24.526480 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197192 3.104266 24.569537 ( 0.0000, 0.0000, 2.8000) 71 O 1.988046 1.527636 24.729303 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000653 7.801996 24.663233 ( 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 17:46:09 +0.44 +inf -654.915715 3 1 +0.1293 iter: 2 17:47:11 -0.11 -1.10 -773.503750 34 1 +0.0093 iter: 3 17:48:14 -0.13 -1.04 -792.016267 3 1 +3.7886 iter: 4 17:49:16 -0.87 -0.88 -573.077431 35 1 +1.5308 iter: 5 17:50:19 -0.47 -1.20 -637.580191 37 1 +1.2484 iter: 6 17:51:21 -0.78 -1.15 -526.327584 37 1 +7.3853 iter: 7 17:52:23 -0.87 -1.40 -532.372465 38 1 +1.9825 iter: 8 17:53:27 -1.58 -1.35 -519.375260 38 1 +3.1170 iter: 9 17:54:29 -1.86 -1.48 -517.874685 3 1 +3.5316 iter: 10 17:55:31 -2.39 -1.48 -515.086593 3 1 +3.7246 iter: 11 17:56:33 -2.18 -1.55 -518.554416 3 1 +4.5361 iter: 12 17:57:36 -1.88 -1.53 -522.529200 3 1 +2.4231 iter: 13 17:58:38 -2.08 -1.47 -515.283618 2 1 +3.2530 iter: 14 17:59:40 -2.19 -1.69 -515.312007 3 1 +3.7061 iter: 15 18:00:43 -2.42 -1.74 -515.416525 4 1 +3.5997 iter: 16 18:01:42 -2.54 -1.79 -514.840287 3 1 +3.7904 iter: 17 18:02:43 -2.17 -1.92 -517.158828 3 1 +2.7885 iter: 18 18:03:46 -2.27 -1.90 -515.817580 3 1 +3.4455 iter: 19 18:04:48 -2.39 -1.90 -516.603899 3 1 +2.3960 iter: 20 18:05:50 -2.69 -1.93 -516.087059 3 1 +2.4487 iter: 21 18:06:51 -3.15 -2.02 -515.282860 4 1 +2.2320 iter: 22 18:07:54 -3.37 -2.09 -514.716276 3 1 +2.3458 iter: 23 18:08:57 -3.55 -2.24 -514.426134 3 1 +2.4999 iter: 24 18:09:59 -3.35 -2.37 -514.138689 3 1 +2.9498 iter: 25 18:11:01 -3.82 -2.65 -514.200811 2 1 +2.8441 iter: 26 18:12:03 -3.99 -2.63 -514.268029 3 1 +2.7280 iter: 27 18:13:05 -4.04 -2.54 -514.173130 3 1 +2.8341 iter: 28 18:14:07 -4.37 -2.71 -514.153551 3 1 +2.9478 iter: 29 18:15:10 -4.57 -2.81 -514.164253 3 1 +2.9243 iter: 30 18:16:11 -4.46 -2.81 -514.167850 3 1 +2.9446 iter: 31 18:17:13 -4.37 -2.90 -514.165740 3 1 +3.0474 iter: 32 18:18:15 -4.70 -2.87 -514.185107 3 1 +2.9475 iter: 33 18:19:18 -4.66 -2.90 -514.178686 3 1 +2.9716 iter: 34 18:20:19 -4.55 -3.10 -514.192279 3 1 +3.1068 iter: 35 18:21:18 -4.58 -2.88 -514.180703 3 1 +3.0836 iter: 36 18:22:20 -4.95 -3.15 -514.182653 2 1 +3.0831 iter: 37 18:23:22 -4.99 -3.26 -514.183946 2 1 +3.1164 iter: 38 18:24:23 -4.87 -3.24 -514.190133 3 1 +3.0963 iter: 39 18:25:26 -5.54 -3.60 -514.188274 2 1 +3.1186 iter: 40 18:26:28 -5.52 -3.61 -514.191600 2 1 +3.1357 iter: 41 18:27:30 -5.41 -3.75 -514.196330 2 1 +3.1571 iter: 42 18:28:32 -5.54 -3.70 -514.193441 2 1 +3.2124 iter: 43 18:29:34 -5.64 -3.76 -514.196172 2 1 +3.2372 iter: 44 18:30:36 -5.81 -4.06 -514.197980 2 1 +3.2601 iter: 45 18:31:38 -5.87 -4.16 -514.199335 2 1 +3.2896 iter: 46 18:32:40 -5.91 -4.28 -514.200744 2 1 +3.3193 iter: 47 18:33:42 -5.99 -4.30 -514.202473 2 1 +3.3439 iter: 48 18:34:45 -6.12 -4.33 -514.203180 2 1 +3.3639 iter: 49 18:35:47 -6.25 -4.33 -514.202158 2 1 +3.3536 iter: 50 18:36:49 -6.40 -4.23 -514.204261 2 1 +3.3811 iter: 51 18:37:51 -6.07 -4.28 -514.206403 2 1 +3.4271 iter: 52 18:38:53 -5.87 -4.28 -514.209076 2 1 +3.4680 iter: 53 18:39:53 -5.82 -4.33 -514.211305 2 1 +3.5011 iter: 54 18:40:54 -6.00 -4.24 -514.211312 2 1 +3.5193 iter: 55 18:41:57 -5.77 -4.26 -514.205245 2 1 +3.4753 iter: 56 18:43:00 -5.99 -4.10 -514.208162 2 1 +3.5009 iter: 57 18:44:03 -5.67 -4.04 -514.214286 2 1 +3.5825 iter: 58 18:45:06 -5.51 -3.96 -514.217555 2 1 +3.6369 iter: 59 18:46:09 -5.48 -4.00 -514.212111 2 1 +3.5800 iter: 60 18:47:12 -5.52 -4.13 -514.217351 2 1 +3.4681 iter: 61 18:48:14 -5.52 -3.39 -514.209211 2 1 +3.4901 iter: 62 18:49:16 -5.97 -4.23 -514.209132 2 1 +3.4987 iter: 63 18:50:17 -5.83 -4.27 -514.213698 2 1 +3.5606 iter: 64 18:51:18 -5.80 -4.25 -514.215582 2 1 +3.6005 iter: 65 18:52:20 -5.57 -4.21 -514.208550 2 1 +3.5313 iter: 66 18:53:22 -5.95 -4.14 -514.208216 2 1 +3.5044 iter: 67 18:54:24 -6.02 -4.17 -514.211829 2 1 +3.5312 iter: 68 18:55:26 -6.59 -4.23 -514.211888 2 1 +3.5455 iter: 69 18:56:27 -6.64 -4.17 -514.213179 2 1 +3.5640 iter: 70 18:57:29 -6.48 -4.19 -514.214007 2 1 +3.5906 iter: 71 18:58:30 -5.24 -4.05 -514.224413 2 1 +3.7253 iter: 72 18:59:31 -5.36 -4.08 -514.224204 2 1 +3.7338 iter: 73 19:00:31 -5.70 -4.23 -514.222458 2 1 +3.7181 iter: 74 19:01:32 -6.50 -4.15 -514.223130 2 1 +3.7232 iter: 75 19:02:34 -5.60 -4.17 -514.232092 2 1 +3.7932 iter: 76 19:03:36 -5.64 -3.94 -514.232438 2 1 +3.8403 iter: 77 19:04:37 -5.60 -4.17 -514.226904 2 1 +3.8064 iter: 78 19:05:38 -5.50 -4.10 -514.234878 2 1 +3.8894 iter: 79 19:06:39 -5.49 -4.05 -514.238482 2 1 +3.9236 iter: 80 19:07:40 -5.50 -4.11 -514.243676 2 1 +3.9875 iter: 81 19:08:41 -5.54 -4.08 -514.238810 2 1 +3.9639 iter: 82 19:09:42 -5.52 -4.03 -514.247020 2 1 +4.0321 iter: 83 19:10:43 -5.28 -4.07 -514.252891 2 1 +4.1043 iter: 84 19:11:44 -5.12 -4.06 -514.238703 2 1 +4.0733 iter: 85 19:12:45 -4.78 -3.37 -514.259457 2 1 +4.1967 iter: 86 19:13:46 -4.74 -4.05 -514.267417 2 1 +4.3035 iter: 87 19:14:48 -4.98 -3.96 -514.270094 2 1 +4.3468 iter: 88 19:15:49 -4.66 -3.81 -514.249463 2 1 +4.1873 iter: 89 19:16:50 -4.78 -3.78 -514.266840 2 1 +4.2708 iter: 90 19:17:51 -5.54 -3.91 -514.265769 2 1 +4.3032 iter: 91 19:18:51 -4.38 -3.87 -514.278264 2 1 +4.5322 iter: 92 19:19:51 -4.67 -3.94 -514.281362 2 1 +4.5840 iter: 93 19:20:52 -5.08 -3.48 -514.281690 2 1 +4.5796 iter: 94 19:21:53 -5.14 -3.48 -514.274981 2 1 +4.5052 iter: 95 19:22:55 -5.52 -3.48 -514.274800 2 1 +4.4802 iter: 96 19:23:56 -5.27 -3.53 -514.283584 2 1 +4.5019 iter: 97 19:24:57 -5.47 -3.75 -514.285341 2 1 +4.5176 iter: 98 19:25:59 -5.24 -3.70 -514.280645 2 1 +4.4212 iter: 99 19:27:00 -5.18 -3.58 -514.275455 2 1 +4.3577 iter: 100 19:28:01 -5.47 -3.63 -514.277156 2 1 +4.3392 iter: 101 19:29:01 -5.12 -3.58 -514.281299 2 1 +4.4355 iter: 102 19:30:02 -4.65 -3.75 -514.281039 3 1 +4.6048 iter: 103 19:31:04 -4.53 -3.67 -514.285311 2 1 +4.6792 iter: 104 19:32:06 -5.00 -3.74 -514.289174 2 1 +4.6423 iter: 105 19:33:06 -5.06 -3.63 -514.288376 2 1 +4.5501 iter: 106 19:34:06 -5.00 -3.57 -514.284728 2 1 +4.4812 iter: 107 19:35:06 -5.23 -3.62 -514.283824 2 1 +4.4504 iter: 108 19:36:07 -5.28 -3.67 -514.282758 2 1 +4.5268 iter: 109 19:37:09 -5.87 -3.90 -514.283101 2 1 +4.5284 iter: 110 19:38:12 -6.32 -3.91 -514.283379 2 1 +4.5281 iter: 111 19:39:14 -6.15 -4.00 -514.282842 2 1 +4.4878 iter: 112 19:40:17 -6.02 -4.23 -514.283127 2 1 +4.5204 iter: 113 19:41:20 -6.24 -3.95 -514.283817 2 1 +4.5024 iter: 114 19:42:22 -6.18 -4.25 -514.283522 2 1 +4.4773 iter: 115 19:43:24 -6.34 -4.53 -514.283137 2 1 +4.4728 iter: 116 19:44:26 -6.59 -4.43 -514.283079 2 1 +4.4693 iter: 117 19:45:28 -6.87 -4.50 -514.283248 2 1 +4.4680 iter: 118 19:46:30 -6.79 -4.61 -514.283552 2 1 +4.4651 iter: 119 19:47:33 -6.47 -4.74 -514.284584 2 1 +4.4601 iter: 120 19:48:36 -6.37 -4.47 -514.284714 2 1 +4.4688 iter: 121 19:49:38 -6.60 -4.79 -514.284791 2 1 +4.4732 iter: 122 19:50:40 -6.89 -4.80 -514.284691 2 1 +4.4742 iter: 123 19:51:42 -7.29 -4.76 -514.284912 2 1 +4.4789 iter: 124 19:52:45 -6.74 -4.68 -514.285769 2 1 +4.4896 iter: 125 19:53:47 -6.74 -4.68 -514.285901 2 1 +4.4940 iter: 126 19:54:50 -6.55 -4.61 -514.286773 2 1 +4.5051 iter: 127 19:55:52 -6.36 -4.53 -514.287248 2 1 +4.5146 iter: 128 19:56:54 -6.45 -4.38 -514.287940 2 1 +4.5170 iter: 129 19:57:56 -6.61 -4.51 -514.288265 1 1 +4.5215 iter: 130 19:58:58 -5.71 -4.47 -514.284923 2 1 +4.5001 iter: 131 20:00:00 -5.94 -4.44 -514.286752 2 1 +4.5024 iter: 132 20:01:02 -6.15 -4.53 -514.287931 2 1 +4.5071 iter: 133 20:02:05 -5.62 -4.55 -514.290023 2 1 +4.5313 iter: 134 20:03:07 -5.59 -4.34 -514.291199 2 1 +4.5368 iter: 135 20:04:09 -5.85 -4.50 -514.291172 2 1 +4.5428 iter: 136 20:05:11 -6.08 -4.42 -514.289888 2 1 +4.5304 iter: 137 20:06:13 -6.39 -4.52 -514.290814 2 1 +4.5227 iter: 138 20:07:15 -6.32 -4.66 -514.291674 2 1 +4.5231 iter: 139 20:08:17 -6.52 -4.67 -514.290893 2 1 +4.5310 iter: 140 20:09:19 -5.65 -4.33 -514.294290 2 1 +4.5438 iter: 141 20:10:21 -5.57 -4.64 -514.295558 2 1 +4.5464 iter: 142 20:11:23 -5.33 -4.64 -514.291068 2 1 +4.5536 iter: 143 20:12:26 -5.60 -4.25 -514.290707 2 1 +4.5421 iter: 144 20:13:28 -5.69 -4.32 -514.293362 2 1 +4.5379 iter: 145 20:14:30 -6.24 -4.62 -514.293310 2 1 +4.5452 iter: 146 20:15:32 -5.82 -4.47 -514.295256 2 1 +4.5419 iter: 147 20:16:34 -5.79 -4.68 -514.295687 2 1 +4.5438 iter: 148 20:17:36 -6.02 -4.61 -514.295950 2 1 +4.5522 iter: 149 20:18:38 -6.27 -4.56 -514.296365 2 1 +4.5538 iter: 150 20:19:40 -6.46 -4.57 -514.296959 2 1 +4.5541 iter: 151 20:20:42 -6.76 -4.58 -514.296631 2 1 +4.5564 iter: 152 20:21:43 -6.79 -4.54 -514.296211 1 1 +4.5438 iter: 153 20:22:45 -6.09 -4.45 -514.294059 2 1 +4.5447 iter: 154 20:23:47 -5.93 -4.42 -514.295668 2 1 +4.5405 iter: 155 20:24:49 -5.67 -4.56 -514.297955 2 1 +4.5419 iter: 156 20:25:51 -5.58 -4.54 -514.299487 2 1 +4.5467 iter: 157 20:26:52 -5.83 -4.44 -514.299600 2 1 +4.5502 iter: 158 20:27:54 -5.88 -4.43 -514.297051 2 1 +4.5603 iter: 159 20:28:57 -6.47 -4.30 -514.298288 2 1 +4.5578 iter: 160 20:29:58 -6.69 -4.48 -514.298748 2 1 +4.5652 iter: 161 20:31:00 -7.06 -4.53 -514.298391 2 1 +4.5636 iter: 162 20:32:02 -5.81 -4.51 -514.299765 2 1 +4.5722 iter: 163 20:33:04 -5.95 -4.16 -514.301158 2 1 +4.5659 iter: 164 20:34:06 -6.10 -4.30 -514.301155 2 1 +4.5549 iter: 165 20:35:08 -5.95 -4.34 -514.302281 2 1 +4.5668 iter: 166 20:36:10 -5.97 -4.49 -514.302550 2 1 +4.5678 iter: 167 20:37:12 -6.12 -4.48 -514.301837 2 1 +4.5807 iter: 168 20:38:15 -6.10 -4.30 -514.302996 2 1 +4.5807 iter: 169 20:39:17 -6.20 -4.29 -514.303283 2 1 +4.5774 iter: 170 20:40:19 -6.18 -4.39 -514.304131 2 1 +4.5810 iter: 171 20:41:21 -6.06 -4.32 -514.304300 2 1 +4.5705 iter: 172 20:42:24 -5.82 -4.47 -514.305663 2 1 +4.5634 iter: 173 20:43:27 -5.73 -4.48 -514.306624 2 1 +4.5742 iter: 174 20:44:29 -6.00 -4.46 -514.306645 2 1 +4.5811 iter: 175 20:45:31 -5.92 -4.36 -514.304941 2 1 +4.5794 iter: 176 20:46:33 -6.40 -4.37 -514.304980 2 1 +4.5889 iter: 177 20:47:36 -6.02 -4.20 -514.307831 2 1 +4.5940 iter: 178 20:48:38 -6.26 -4.54 -514.307050 2 1 +4.5849 iter: 179 20:49:40 -6.45 -4.51 -514.307305 2 1 +4.5804 iter: 180 20:50:42 -6.32 -4.45 -514.308377 2 1 +4.5851 iter: 181 20:51:45 -5.98 -4.57 -514.309773 2 1 +4.5959 iter: 182 20:52:47 -6.19 -4.55 -514.308062 2 1 +4.6124 iter: 183 20:53:50 -6.20 -4.00 -514.309836 2 1 +4.6053 iter: 184 20:54:52 -6.11 -4.54 -514.308440 2 1 +4.6088 iter: 185 20:55:54 -6.53 -4.33 -514.309103 2 1 +4.6123 iter: 186 20:56:56 -6.64 -4.31 -514.309881 2 1 +4.6211 iter: 187 20:57:59 -6.16 -4.24 -514.309943 2 1 +4.6020 iter: 188 20:59:01 -6.28 -4.48 -514.309781 2 1 +4.5934 iter: 189 21:00:03 -5.81 -4.58 -514.311610 2 1 +4.5973 iter: 190 21:01:06 -6.01 -4.61 -514.310421 2 1 +4.6034 iter: 191 21:02:08 -6.17 -4.23 -514.311150 2 1 +4.5986 iter: 192 21:03:10 -6.12 -4.44 -514.311394 2 1 +4.5953 iter: 193 21:04:12 -6.43 -4.45 -514.310950 2 1 +4.5836 iter: 194 21:05:15 -6.53 -4.64 -514.311092 2 1 +4.5817 iter: 195 21:06:17 -6.60 -4.68 -514.311544 2 1 +4.5787 iter: 196 21:07:20 -6.81 -4.61 -514.311512 1 1 +4.5817 iter: 197 21:08:22 -6.63 -4.71 -514.311834 2 1 +4.5813 iter: 198 21:09:24 -6.78 -4.71 -514.311913 2 1 +4.5817 iter: 199 21:10:26 -7.36 -4.72 -514.312033 2 1 +4.5837 iter: 200 21:11:29 -7.31 -4.75 -514.312284 2 1 +4.5847 iter: 201 21:12:31 -7.19 -4.78 -514.312453 2 1 +4.5875 iter: 202 21:13:33 -7.36 -4.77 -514.312622 2 1 +4.5883 iter: 203 21:14:36 -7.38 -4.78 -514.312454 2 1 +4.5841 iter: 204 21:15:38 -7.59 -4.66 -514.312615 2 1 +4.5859 Converged after 204 iterations. Dipole moment: (-59.416166, -51.332158, -0.290840) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.564872) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003650) 1 O ( 0.000000, 0.000000, 0.024047) 2 O ( 0.000000, 0.000000, -0.009762) 3 O ( 0.000000, 0.000000, -0.009762) 4 O ( 0.000000, 0.000000, -0.015792) 5 O ( 0.000000, 0.000000, 0.001184) 6 O ( 0.000000, 0.000000, -0.000918) 7 O ( 0.000000, 0.000000, -0.000919) 8 O ( 0.000000, 0.000000, 0.038892) 9 O ( 0.000000, 0.000000, -0.011262) 10 O ( 0.000000, 0.000000, -0.000573) 11 O ( 0.000000, 0.000000, -0.000578) 12 O ( 0.000000, 0.000000, 0.161605) 13 O ( 0.000000, 0.000000, 0.042514) 14 O ( 0.000000, 0.000000, -0.000810) 15 O ( 0.000000, 0.000000, 0.023218) 16 O ( 0.000000, 0.000000, -0.010155) 17 O ( 0.000000, 0.000000, -0.010156) 18 O ( 0.000000, 0.000000, -0.004092) 19 O ( 0.000000, 0.000000, 0.005148) 20 O ( 0.000000, 0.000000, -0.000880) 21 O ( 0.000000, 0.000000, -0.000878) 22 O ( 0.000000, 0.000000, -0.012130) 23 O ( 0.000000, 0.000000, 0.064080) 24 O ( 0.000000, 0.000000, -0.000268) 25 O ( 0.000000, 0.000000, -0.000266) 26 O ( 0.000000, 0.000000, 0.034137) 27 O ( 0.000000, 0.000000, 0.045180) 28 O ( 0.000000, 0.000000, 0.045170) 29 O ( 0.000000, 0.000000, -0.004558) 30 O ( 0.000000, 0.000000, 0.022618) 31 O ( 0.000000, 0.000000, -0.011378) 32 O ( 0.000000, 0.000000, -0.011380) 33 O ( 0.000000, 0.000000, -0.005310) 34 O ( 0.000000, 0.000000, 0.001829) 35 O ( 0.000000, 0.000000, -0.000615) 36 O ( 0.000000, 0.000000, -0.000615) 37 O ( 0.000000, 0.000000, 0.021286) 38 O ( 0.000000, 0.000000, 0.054521) 39 O ( 0.000000, 0.000000, -0.001236) 40 O ( 0.000000, 0.000000, -0.001229) 41 O ( 0.000000, 0.000000, -0.127629) 42 O ( 0.000000, 0.000000, 0.029587) 43 O ( 0.000000, 0.000000, 0.029589) 44 O ( 0.000000, 0.000000, 0.125595) 45 O ( 0.000000, 0.000000, 0.129152) 46 O ( 0.000000, 0.000000, 0.129658) 47 Ru ( 0.000000, 0.000000, -0.167040) 48 Ru ( 0.000000, 0.000000, 0.508194) 49 Ru ( 0.000000, 0.000000, -0.071249) 50 Ru ( 0.000000, 0.000000, 0.058389) 51 Ru ( 0.000000, 0.000000, -0.159002) 52 Ru ( 0.000000, 0.000000, -0.049056) 53 Ru ( 0.000000, 0.000000, 0.000020) 54 Ru ( 0.000000, 0.000000, 0.646324) 55 Ru ( 0.000000, 0.000000, -0.129660) 56 Ru ( 0.000000, 0.000000, 0.541722) 57 Ru ( 0.000000, 0.000000, -0.064307) 58 Ru ( 0.000000, 0.000000, 0.020256) 59 Ru ( 0.000000, 0.000000, -0.048464) 60 Ru ( 0.000000, 0.000000, -0.076001) 61 Ru ( 0.000000, 0.000000, -0.541322) 62 Ru ( 0.000000, 0.000000, -0.175700) 63 Ru ( 0.000000, 0.000000, 0.509276) 64 Ru ( 0.000000, 0.000000, -0.063815) 65 Ru ( 0.000000, 0.000000, 0.035567) 66 Ru ( 0.000000, 0.000000, 0.050074) 67 Ru ( 0.000000, 0.000000, -0.070862) 68 O ( 0.000000, 0.000000, -0.009760) 69 Ni ( 0.000000, 0.000000, 0.891874) 70 Ni ( 0.000000, 0.000000, 1.112560) 71 O ( 0.000000, 0.000000, 0.042655) 72 Ni ( 0.000000, 0.000000, 0.634504) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +377.571595 Potential: -531.814698 External: +0.000000 XC: -383.141156 Entropy (-ST): -1.629570 Local: +23.886428 -------------------------- Free energy: -515.127400 Extrapolated: -514.312615 Dipole-layer corrected work functions: 5.650757, 6.533140 eV Spin contamination: 2.216210 electrons Fermi level: -6.09195 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.26442 0.28291 -6.04800 0.13062 0 338 -6.17700 0.23356 -5.97314 0.07786 0 339 -6.16814 0.22726 -5.97203 0.07720 0 340 -6.11632 0.18688 -5.94742 0.06358 1 337 -6.24772 0.27534 -6.02145 0.11024 1 338 -6.21474 0.25782 -5.98851 0.08741 1 339 -6.17363 0.23119 -5.96170 0.07125 1 340 -6.12925 0.19740 -5.92169 0.05138 No gap Forces in eV/Ang: 0 O 0.00006 -0.00124 -0.34149 1 O -0.00000 0.00552 0.41378 2 O -0.46745 -0.00258 -0.66744 3 O 0.46743 -0.00259 -0.66744 4 O -0.00022 -0.03039 -0.00015 5 O 0.00011 0.04352 0.54772 6 O -0.01487 0.01088 -0.07234 7 O 0.01488 0.01080 -0.07228 8 O -0.00037 0.15208 -0.04355 9 O -0.00063 -0.02439 0.06505 10 O 0.00996 -0.00844 -0.01182 11 O -0.01033 -0.00912 -0.01161 12 O -0.00161 0.14283 -0.02564 13 O 0.02153 -0.19639 0.03588 14 O 0.00001 0.00392 -0.32022 15 O 0.00004 0.00694 0.41372 16 O -0.47373 0.00092 -0.66607 17 O 0.47374 0.00092 -0.66605 18 O 0.00007 0.02000 0.03158 19 O 0.00049 -0.02822 0.36871 20 O -0.05415 0.00035 -0.05597 21 O 0.05408 0.00030 -0.05605 22 O 0.00055 0.02666 -0.09234 23 O -0.00031 0.07039 0.11406 24 O 0.00196 -0.00187 -0.00900 25 O -0.00196 -0.00162 -0.00926 26 O 0.00081 -0.09171 0.08451 27 O 0.30083 0.06900 -0.03956 28 O -0.30356 0.06895 -0.04174 29 O 0.00001 -0.00318 -0.35340 30 O 0.00005 -0.00698 0.40472 31 O -0.45893 0.00149 -0.67130 32 O 0.45891 0.00149 -0.67131 33 O 0.00016 -0.01899 0.05902 34 O 0.00053 -0.03209 0.65741 35 O -0.01687 -0.01100 -0.06845 36 O 0.01685 -0.01091 -0.06842 37 O -0.00012 0.00003 0.01211 38 O 0.00030 -0.07303 -0.03598 39 O -0.01970 0.00031 0.01219 40 O 0.01962 0.00171 0.01233 41 O -0.00097 -0.26383 -0.01412 42 O 0.13852 0.10439 0.03028 43 O -0.14005 0.10980 0.03203 44 O 0.00001 0.00009 1.52434 45 O 0.00001 0.00477 1.51368 46 O -0.00000 -0.00461 1.50840 47 Ru 0.00001 -0.00103 1.64978 48 Ru 0.00002 0.00432 -2.45979 49 Ru 0.00005 -0.00437 0.16746 50 Ru -0.00023 0.01656 -0.28505 51 Ru 0.00058 0.09601 -0.08023 52 Ru -0.00058 -0.08859 -0.15678 53 Ru 0.00182 0.07564 0.14762 54 Ru 0.00035 -0.18275 0.15324 55 Ru 0.00002 0.00352 1.64980 56 Ru -0.00003 0.00488 -2.45732 57 Ru -0.00016 -0.04311 0.29611 58 Ru -0.00014 0.01713 -0.26540 59 Ru -0.00001 -0.00517 -0.01061 60 Ru 0.00027 -0.04692 -0.10860 61 Ru -0.00088 0.20565 0.03176 62 Ru 0.00002 -0.00307 1.65384 63 Ru 0.00000 -0.01084 -2.45768 64 Ru -0.00015 0.03675 0.29760 65 Ru -0.00011 -0.03274 -0.31573 66 Ru -0.00021 -0.04595 -0.04696 67 Ru 0.00006 0.10009 -0.08611 68 O -0.00418 -0.01985 -0.01685 69 Ni -0.00136 -0.09138 0.10275 70 Ni 0.00005 0.06343 -0.07797 71 O -0.02067 -0.19879 0.04137 72 Ni -0.00145 -0.07914 0.07260 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197713 0.001745 20.151776 ( 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 -0.001345 0.046567 23.356095 ( 0.0000, 0.0000, 0.0000) 9 O 3.197718 0.001970 22.721340 ( 0.0000, 0.0000, 0.0000) 10 O 1.240144 1.550390 21.413587 ( 0.0000, 0.0000, 0.0000) 11 O 5.155195 1.550626 21.413346 ( 0.0000, 0.0000, 0.0000) 12 O 0.000266 0.054125 25.847121 ( 0.0000, 0.0000, 0.0000) 13 O 4.405620 1.524181 24.732227 ( 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 3.197658 3.105602 20.161857 ( 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 -0.000489 3.085063 23.381532 ( 0.0000, 0.0000, 0.0000) 23 O 3.197785 3.092679 22.588947 ( 0.0000, 0.0000, 0.0000) 24 O 1.233843 4.654489 21.419116 ( 0.0000, 0.0000, 0.0000) 25 O 5.161592 4.654569 21.418760 ( 0.0000, 0.0000, 0.0000) 26 O -0.000484 3.107179 25.780467 ( 0.0000, 0.0000, 0.0000) 27 O 4.418046 4.665697 24.751327 ( 0.0000, 0.0000, 0.0000) 28 O 1.976619 4.665682 24.751182 ( 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 3.197622 6.217631 20.160696 ( 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 -0.000293 6.198878 23.387489 ( 0.0000, 0.0000, 0.0000) 38 O 3.197657 6.226892 22.581652 ( 0.0000, 0.0000, 0.0000) 39 O 1.248969 7.775285 21.421198 ( 0.0000, 0.0000, 0.0000) 40 O 5.146302 7.774950 21.420981 ( 0.0000, 0.0000, 0.0000) 41 O -0.000535 6.153039 25.927982 ( 0.0000, 0.0000, 0.0000) 42 O 4.402852 7.752016 24.713902 ( 0.0000, 0.0000, 0.0000) 43 O 1.990432 7.751176 24.712965 ( 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 -0.000171 -0.007637 21.445434 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197695 1.517996 21.457528 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196399 -0.066040 25.024066 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000878 1.511378 24.710658 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000001 3.101479 21.440952 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197711 4.659461 21.417916 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000380 4.752543 24.792823 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000010 6.218857 21.457375 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197648 7.808524 21.454003 ( 0.0000, 0.0000, 0.0000) 68 O 3.194783 -0.008869 26.698735 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197237 6.188861 24.527948 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197193 3.105172 24.568423 ( 0.0000, 0.0000, 2.8000) 71 O 1.987750 1.524796 24.729894 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000674 7.800866 24.664271 ( 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 21:18:12 -3.24 +inf -514.336124 3 1 +4.7073 iter: 2 21:19:15 -3.91 -3.21 -514.410597 3 1 +4.3408 iter: 3 21:20:17 -4.03 -2.70 -514.345229 3 1 +4.7922 iter: 4 21:21:19 -4.27 -2.76 -514.335897 3 1 +4.6670 iter: 5 21:22:22 -4.81 -3.37 -514.322959 3 1 +4.7136 iter: 6 21:23:24 -5.29 -3.37 -514.324791 2 1 +4.6845 iter: 7 21:24:27 -5.69 -3.75 -514.325430 2 1 +4.6751 iter: 8 21:25:28 -5.72 -3.86 -514.326751 2 1 +4.6575 iter: 9 21:26:30 -5.95 -3.88 -514.325142 2 1 +4.6945 iter: 10 21:27:32 -5.69 -3.64 -514.328001 2 1 +4.6625 iter: 11 21:28:35 -5.87 -3.94 -514.324229 2 1 +4.6839 iter: 12 21:29:37 -5.96 -3.85 -514.327241 2 1 +4.6690 iter: 13 21:30:39 -6.47 -4.22 -514.326609 2 1 +4.6752 iter: 14 21:31:41 -6.83 -4.49 -514.326758 2 1 +4.6757 iter: 15 21:32:43 -7.20 -4.56 -514.326833 2 1 +4.6778 iter: 16 21:33:46 -7.24 -4.61 -514.327033 2 1 +4.6815 iter: 17 21:34:48 -7.32 -4.59 -514.327266 2 1 +4.6803 iter: 18 21:35:50 -7.30 -4.76 -514.327039 2 1 +4.6858 iter: 19 21:36:53 -7.18 -4.51 -514.327714 2 1 +4.6844 iter: 20 21:37:55 -7.26 -4.97 -514.327916 2 1 +4.6836 iter: 21 21:38:57 -7.49 -4.84 -514.327867 2 1 +4.6853 Converged after 21 iterations. Dipole moment: (-59.414170, -51.660684, -0.287775) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.678717) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003720) 1 O ( 0.000000, 0.000000, 0.025163) 2 O ( 0.000000, 0.000000, -0.010498) 3 O ( 0.000000, 0.000000, -0.010498) 4 O ( 0.000000, 0.000000, -0.016209) 5 O ( 0.000000, 0.000000, 0.001288) 6 O ( 0.000000, 0.000000, -0.001072) 7 O ( 0.000000, 0.000000, -0.001072) 8 O ( 0.000000, 0.000000, 0.039498) 9 O ( 0.000000, 0.000000, -0.011957) 10 O ( 0.000000, 0.000000, -0.000761) 11 O ( 0.000000, 0.000000, -0.000766) 12 O ( 0.000000, 0.000000, 0.167973) 13 O ( 0.000000, 0.000000, 0.043354) 14 O ( 0.000000, 0.000000, -0.000913) 15 O ( 0.000000, 0.000000, 0.024326) 16 O ( 0.000000, 0.000000, -0.011070) 17 O ( 0.000000, 0.000000, -0.011072) 18 O ( 0.000000, 0.000000, -0.004359) 19 O ( 0.000000, 0.000000, 0.005333) 20 O ( 0.000000, 0.000000, -0.001015) 21 O ( 0.000000, 0.000000, -0.001013) 22 O ( 0.000000, 0.000000, -0.012939) 23 O ( 0.000000, 0.000000, 0.064590) 24 O ( 0.000000, 0.000000, -0.000328) 25 O ( 0.000000, 0.000000, -0.000327) 26 O ( 0.000000, 0.000000, 0.036285) 27 O ( 0.000000, 0.000000, 0.046237) 28 O ( 0.000000, 0.000000, 0.046224) 29 O ( 0.000000, 0.000000, -0.004929) 30 O ( 0.000000, 0.000000, 0.023637) 31 O ( 0.000000, 0.000000, -0.012279) 32 O ( 0.000000, 0.000000, -0.012281) 33 O ( 0.000000, 0.000000, -0.005603) 34 O ( 0.000000, 0.000000, 0.001992) 35 O ( 0.000000, 0.000000, -0.000755) 36 O ( 0.000000, 0.000000, -0.000755) 37 O ( 0.000000, 0.000000, 0.021169) 38 O ( 0.000000, 0.000000, 0.054409) 39 O ( 0.000000, 0.000000, -0.001240) 40 O ( 0.000000, 0.000000, -0.001234) 41 O ( 0.000000, 0.000000, -0.133439) 42 O ( 0.000000, 0.000000, 0.029630) 43 O ( 0.000000, 0.000000, 0.029631) 44 O ( 0.000000, 0.000000, 0.137216) 45 O ( 0.000000, 0.000000, 0.138558) 46 O ( 0.000000, 0.000000, 0.139487) 47 Ru ( 0.000000, 0.000000, -0.178873) 48 Ru ( 0.000000, 0.000000, 0.559831) 49 Ru ( 0.000000, 0.000000, -0.077985) 50 Ru ( 0.000000, 0.000000, 0.064903) 51 Ru ( 0.000000, 0.000000, -0.171700) 52 Ru ( 0.000000, 0.000000, -0.048091) 53 Ru ( 0.000000, 0.000000, 0.000078) 54 Ru ( 0.000000, 0.000000, 0.678671) 55 Ru ( 0.000000, 0.000000, -0.142448) 56 Ru ( 0.000000, 0.000000, 0.574431) 57 Ru ( 0.000000, 0.000000, -0.073271) 58 Ru ( 0.000000, 0.000000, 0.020439) 59 Ru ( 0.000000, 0.000000, -0.054487) 60 Ru ( 0.000000, 0.000000, -0.075244) 61 Ru ( 0.000000, 0.000000, -0.571141) 62 Ru ( 0.000000, 0.000000, -0.193241) 63 Ru ( 0.000000, 0.000000, 0.563503) 64 Ru ( 0.000000, 0.000000, -0.071861) 65 Ru ( 0.000000, 0.000000, 0.038722) 66 Ru ( 0.000000, 0.000000, 0.058488) 67 Ru ( 0.000000, 0.000000, -0.075696) 68 O ( 0.000000, 0.000000, -0.009672) 69 Ni ( 0.000000, 0.000000, 0.898141) 70 Ni ( 0.000000, 0.000000, 1.124693) 71 O ( 0.000000, 0.000000, 0.043498) 72 Ni ( 0.000000, 0.000000, 0.639126) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +378.613037 Potential: -532.633994 External: +0.000000 XC: -383.372344 Entropy (-ST): -1.620248 Local: +23.875558 -------------------------- Free energy: -515.137991 Extrapolated: -514.327867 Dipole-layer corrected work functions: 5.648556, 6.521639 eV Spin contamination: 2.349365 electrons Fermi level: -6.08510 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25778 0.28300 -6.03875 0.12872 0 338 -6.17092 0.23409 -5.96289 0.07586 0 339 -6.16654 0.23102 -5.95824 0.07317 0 340 -6.11529 0.19164 -5.93945 0.06300 1 337 -6.23956 0.27471 -6.01123 0.10776 1 338 -6.20903 0.25848 -5.97742 0.08470 1 339 -6.16956 0.23315 -5.94832 0.06766 1 340 -6.12630 0.20053 -5.90932 0.04902 No gap Forces in eV/Ang: 0 O 0.00005 -0.00231 -0.34279 1 O 0.00000 0.00592 0.41658 2 O -0.47170 -0.00300 -0.66817 3 O 0.47168 -0.00301 -0.66817 4 O -0.00021 -0.02634 -0.02681 5 O 0.00014 0.04270 0.54200 6 O -0.01470 0.01100 -0.07202 7 O 0.01472 0.01092 -0.07196 8 O -0.00076 0.14802 -0.04920 9 O -0.00055 -0.01862 0.03197 10 O 0.01578 -0.00297 -0.02164 11 O -0.01607 -0.00359 -0.02143 12 O -0.00176 0.09531 0.02394 13 O 0.00327 -0.16767 0.03290 14 O 0.00001 0.00403 -0.32106 15 O 0.00004 0.00809 0.40818 16 O -0.47337 0.00097 -0.66678 17 O 0.47337 0.00097 -0.66677 18 O 0.00004 0.00611 0.00484 19 O 0.00049 -0.02857 0.36697 20 O -0.05544 0.00084 -0.05641 21 O 0.05538 0.00079 -0.05649 22 O 0.00064 0.00784 -0.08561 23 O -0.00028 0.04673 0.05955 24 O 0.00318 -0.00341 -0.01501 25 O -0.00317 -0.00321 -0.01521 26 O 0.00107 -0.08518 0.06851 27 O 0.26655 0.06923 -0.06062 28 O -0.27269 0.06949 -0.06469 29 O 0.00001 -0.00244 -0.35427 30 O 0.00005 -0.00800 0.39881 31 O -0.46334 0.00185 -0.67199 32 O 0.46332 0.00185 -0.67200 33 O 0.00011 -0.00987 0.02602 34 O 0.00052 -0.03208 0.65552 35 O -0.01709 -0.01193 -0.06856 36 O 0.01707 -0.01185 -0.06853 37 O -0.00016 0.00479 0.00464 38 O 0.00023 -0.05680 -0.04123 39 O -0.02198 0.00418 0.00499 40 O 0.02204 0.00549 0.00519 41 O -0.00089 -0.16094 0.07252 42 O 0.12086 0.09189 0.03939 43 O -0.11918 0.09546 0.04087 44 O 0.00001 -0.00060 1.52344 45 O 0.00001 0.00047 1.51736 46 O -0.00000 0.00061 1.51145 47 Ru 0.00001 -0.00112 1.65124 48 Ru 0.00002 0.00593 -2.46200 49 Ru 0.00005 -0.00614 0.16105 50 Ru -0.00023 0.02046 -0.28991 51 Ru 0.00035 0.07064 -0.05485 52 Ru -0.00043 -0.04755 -0.07896 53 Ru 0.00115 0.04583 0.04607 54 Ru 0.00051 -0.08053 0.09052 55 Ru 0.00002 0.00322 1.65104 56 Ru -0.00003 0.00478 -2.45066 57 Ru -0.00015 -0.04414 0.29802 58 Ru -0.00014 0.01501 -0.26777 59 Ru -0.00006 -0.00494 0.01540 60 Ru 0.00017 -0.02874 -0.05628 61 Ru -0.00084 0.06495 -0.01312 62 Ru 0.00002 -0.00265 1.65452 63 Ru 0.00000 -0.01260 -2.46098 64 Ru -0.00015 0.03763 0.30627 65 Ru -0.00011 -0.03399 -0.31811 66 Ru -0.00017 -0.02978 -0.03782 67 Ru 0.00004 0.05304 -0.03048 68 O -0.00384 -0.01889 0.08404 69 Ni -0.00142 -0.04839 0.07087 70 Ni -0.00010 0.04308 -0.07036 71 O -0.00018 -0.17173 0.03965 72 Ni -0.00135 -0.05135 0.05716 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197699 0.000028 20.150427 ( 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 -0.001388 0.055973 23.353059 ( 0.0000, 0.0000, 0.0000) 9 O 3.197683 0.000719 22.723788 ( 0.0000, 0.0000, 0.0000) 10 O 1.241066 1.550132 21.412347 ( 0.0000, 0.0000, 0.0000) 11 O 5.154254 1.550328 21.412119 ( 0.0000, 0.0000, 0.0000) 12 O 0.000157 0.060762 25.847992 ( 0.0000, 0.0000, 0.0000) 13 O 4.406063 1.513214 24.734345 ( 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 3.197661 3.106168 20.162509 ( 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 -0.000450 3.085803 23.376035 ( 0.0000, 0.0000, 0.0000) 23 O 3.197766 3.095938 22.593416 ( 0.0000, 0.0000, 0.0000) 24 O 1.234028 4.654293 21.418246 ( 0.0000, 0.0000, 0.0000) 25 O 5.161408 4.654387 21.417876 ( 0.0000, 0.0000, 0.0000) 26 O -0.000419 3.101712 25.785004 ( 0.0000, 0.0000, 0.0000) 27 O 4.435334 4.670069 24.747769 ( 0.0000, 0.0000, 0.0000) 28 O 1.958987 4.670067 24.747391 ( 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 3.197630 6.216889 20.162768 ( 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 -0.000303 6.199119 23.387879 ( 0.0000, 0.0000, 0.0000) 38 O 3.197673 6.223092 22.579114 ( 0.0000, 0.0000, 0.0000) 39 O 1.247609 7.775500 21.421606 ( 0.0000, 0.0000, 0.0000) 40 O 5.147663 7.775248 21.421401 ( 0.0000, 0.0000, 0.0000) 41 O -0.000592 6.141537 25.931444 ( 0.0000, 0.0000, 0.0000) 42 O 4.410718 7.757985 24.716273 ( 0.0000, 0.0000, 0.0000) 43 O 1.982631 7.757394 24.715433 ( 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 -0.000146 -0.002845 21.441639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197666 1.514460 21.451531 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196481 -0.062758 25.028291 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000848 1.504966 24.717190 ( 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 -0.000003 3.101163 21.441588 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197723 4.657410 21.413682 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000434 4.758468 24.792575 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000021 6.216765 21.454867 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197651 7.812485 21.451357 ( 0.0000, 0.0000, 0.0000) 68 O 3.194536 -0.010074 26.702740 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197148 6.185247 24.532839 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197189 3.108157 24.563878 ( 0.0000, 0.0000, 2.8000) 71 O 1.987474 1.513593 24.732422 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000760 7.797261 24.668083 ( 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 21:41:30 -2.25 +inf -514.482817 3 1 +4.6285 iter: 2 21:42:32 -2.58 -2.65 -519.036027 3 1 +4.7175 iter: 3 21:43:33 -2.67 -1.73 -514.492115 3 1 +4.2521 iter: 4 21:44:36 -3.32 -2.51 -514.380151 3 1 +4.5912 iter: 5 21:45:38 -3.78 -2.96 -514.347452 3 1 +4.7837 iter: 6 21:46:39 -4.27 -3.15 -514.350111 3 1 +4.8631 iter: 7 21:47:42 -4.53 -3.17 -514.347389 3 1 +4.8870 iter: 8 21:48:44 -4.70 -3.19 -514.356282 2 1 +4.7767 iter: 9 21:49:46 -4.93 -3.23 -514.346447 2 1 +4.8417 iter: 10 21:50:48 -4.72 -3.47 -514.360857 3 1 +4.7595 iter: 11 21:51:50 -4.92 -3.21 -514.348926 3 1 +4.7846 iter: 12 21:52:52 -5.02 -3.45 -514.350066 3 1 +4.8109 iter: 13 21:53:55 -5.23 -3.65 -514.346272 3 1 +4.8527 iter: 14 21:54:57 -5.63 -3.87 -514.348183 2 1 +4.8439 iter: 15 21:55:59 -6.03 -3.98 -514.347238 2 1 +4.8603 iter: 16 21:57:01 -6.53 -3.99 -514.348542 2 1 +4.8494 iter: 17 21:58:02 -6.70 -4.04 -514.347761 2 1 +4.8587 iter: 18 21:59:05 -6.45 -4.20 -514.348552 2 1 +4.8704 iter: 19 22:00:06 -6.38 -4.11 -514.348524 2 1 +4.8745 iter: 20 22:01:09 -6.45 -4.32 -514.349726 2 1 +4.8667 iter: 21 22:02:11 -6.75 -4.21 -514.348999 2 1 +4.8779 iter: 22 22:03:13 -6.89 -4.47 -514.349396 2 1 +4.8795 iter: 23 22:04:16 -7.10 -4.65 -514.349411 2 1 +4.8807 iter: 24 22:05:18 -7.60 -4.67 -514.349547 2 1 +4.8820 Converged after 24 iterations. Dipole moment: (-59.401188, -52.786318, -0.282885) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.862146) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004142) 1 O ( 0.000000, 0.000000, 0.025511) 2 O ( 0.000000, 0.000000, -0.011223) 3 O ( 0.000000, 0.000000, -0.011224) 4 O ( 0.000000, 0.000000, -0.016938) 5 O ( 0.000000, 0.000000, 0.001499) 6 O ( 0.000000, 0.000000, -0.001239) 7 O ( 0.000000, 0.000000, -0.001240) 8 O ( 0.000000, 0.000000, 0.043208) 9 O ( 0.000000, 0.000000, -0.012256) 10 O ( 0.000000, 0.000000, -0.000865) 11 O ( 0.000000, 0.000000, -0.000868) 12 O ( 0.000000, 0.000000, 0.172273) 13 O ( 0.000000, 0.000000, 0.046096) 14 O ( 0.000000, 0.000000, -0.001291) 15 O ( 0.000000, 0.000000, 0.024394) 16 O ( 0.000000, 0.000000, -0.011858) 17 O ( 0.000000, 0.000000, -0.011859) 18 O ( 0.000000, 0.000000, -0.004534) 19 O ( 0.000000, 0.000000, 0.005924) 20 O ( 0.000000, 0.000000, -0.001137) 21 O ( 0.000000, 0.000000, -0.001134) 22 O ( 0.000000, 0.000000, -0.014912) 23 O ( 0.000000, 0.000000, 0.067585) 24 O ( 0.000000, 0.000000, -0.000427) 25 O ( 0.000000, 0.000000, -0.000427) 26 O ( 0.000000, 0.000000, 0.042981) 27 O ( 0.000000, 0.000000, 0.050421) 28 O ( 0.000000, 0.000000, 0.050365) 29 O ( 0.000000, 0.000000, -0.005417) 30 O ( 0.000000, 0.000000, 0.023622) 31 O ( 0.000000, 0.000000, -0.013053) 32 O ( 0.000000, 0.000000, -0.013054) 33 O ( 0.000000, 0.000000, -0.005666) 34 O ( 0.000000, 0.000000, 0.002168) 35 O ( 0.000000, 0.000000, -0.000870) 36 O ( 0.000000, 0.000000, -0.000870) 37 O ( 0.000000, 0.000000, 0.025866) 38 O ( 0.000000, 0.000000, 0.054996) 39 O ( 0.000000, 0.000000, -0.000984) 40 O ( 0.000000, 0.000000, -0.000979) 41 O ( 0.000000, 0.000000, -0.123165) 42 O ( 0.000000, 0.000000, 0.031025) 43 O ( 0.000000, 0.000000, 0.031024) 44 O ( 0.000000, 0.000000, 0.139230) 45 O ( 0.000000, 0.000000, 0.139727) 46 O ( 0.000000, 0.000000, 0.140752) 47 Ru ( 0.000000, 0.000000, -0.191193) 48 Ru ( 0.000000, 0.000000, 0.572996) 49 Ru ( 0.000000, 0.000000, -0.081216) 50 Ru ( 0.000000, 0.000000, 0.068721) 51 Ru ( 0.000000, 0.000000, -0.174519) 52 Ru ( 0.000000, 0.000000, -0.045265) 53 Ru ( 0.000000, 0.000000, -0.001115) 54 Ru ( 0.000000, 0.000000, 0.687314) 55 Ru ( 0.000000, 0.000000, -0.153353) 56 Ru ( 0.000000, 0.000000, 0.579643) 57 Ru ( 0.000000, 0.000000, -0.077663) 58 Ru ( 0.000000, 0.000000, 0.021617) 59 Ru ( 0.000000, 0.000000, -0.059927) 60 Ru ( 0.000000, 0.000000, -0.071782) 61 Ru ( 0.000000, 0.000000, -0.559467) 62 Ru ( 0.000000, 0.000000, -0.206364) 63 Ru ( 0.000000, 0.000000, 0.576821) 64 Ru ( 0.000000, 0.000000, -0.075702) 65 Ru ( 0.000000, 0.000000, 0.041289) 66 Ru ( 0.000000, 0.000000, 0.063704) 67 Ru ( 0.000000, 0.000000, -0.086506) 68 O ( 0.000000, 0.000000, -0.010125) 69 Ni ( 0.000000, 0.000000, 0.924612) 70 Ni ( 0.000000, 0.000000, 1.177915) 71 O ( 0.000000, 0.000000, 0.046212) 72 Ni ( 0.000000, 0.000000, 0.675269) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +380.422720 Potential: -534.129063 External: +0.000000 XC: -383.720395 Entropy (-ST): -1.609248 Local: +23.881815 -------------------------- Free energy: -515.154171 Extrapolated: -514.349547 Dipole-layer corrected work functions: 5.648418, 6.506668 eV Spin contamination: 2.397296 electrons Fermi level: -6.07754 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24902 0.28248 -6.02794 0.12616 0 338 -6.17097 0.23931 -5.95287 0.07442 0 339 -6.16200 0.23314 -5.94826 0.07179 0 340 -6.11878 0.20055 -5.92981 0.06195 1 337 -6.23157 0.27450 -5.99738 0.10322 1 338 -6.20468 0.26033 -5.95886 0.07794 1 339 -6.16728 0.23680 -5.92977 0.06192 1 340 -6.13328 0.21195 -5.88758 0.04338 No gap Forces in eV/Ang: 0 O 0.00005 -0.00456 -0.34379 1 O 0.00000 0.00717 0.41667 2 O -0.47114 -0.00332 -0.66889 3 O 0.47112 -0.00333 -0.66889 4 O -0.00016 -0.01039 -0.06152 5 O 0.00028 0.03918 0.52302 6 O -0.01297 0.01193 -0.06791 7 O 0.01300 0.01187 -0.06784 8 O -0.00088 0.12295 -0.05958 9 O -0.00022 -0.00480 -0.04923 10 O 0.02454 0.01668 -0.04262 11 O -0.02474 0.01635 -0.04258 12 O -0.00246 -0.04334 0.12806 13 O 0.00543 -0.04292 0.02198 14 O 0.00001 0.00375 -0.32023 15 O 0.00004 0.01099 0.40251 16 O -0.47202 0.00095 -0.66737 17 O 0.47203 0.00095 -0.66736 18 O 0.00000 -0.03142 -0.04567 19 O 0.00045 -0.03064 0.36299 20 O -0.05656 0.00197 -0.05382 21 O 0.05649 0.00193 -0.05389 22 O -0.00032 -0.05535 0.00034 23 O -0.00026 -0.02739 -0.06699 24 O 0.00174 -0.00577 -0.02904 25 O -0.00168 -0.00575 -0.02888 26 O 0.00164 -0.05869 -0.02456 27 O 0.03916 0.03835 -0.10873 28 O -0.03069 0.03914 -0.10499 29 O 0.00002 -0.00079 -0.35500 30 O 0.00005 -0.00996 0.39183 31 O -0.46255 0.00215 -0.67256 32 O 0.46253 0.00216 -0.67256 33 O 0.00004 0.01750 -0.05026 34 O 0.00048 -0.02984 0.64869 35 O -0.01685 -0.01541 -0.06606 36 O 0.01684 -0.01535 -0.06604 37 O -0.00037 0.01426 -0.02314 38 O -0.00001 0.00403 -0.01176 39 O -0.02286 0.01372 -0.01016 40 O 0.02308 0.01447 -0.01000 41 O -0.00155 0.03686 0.20237 42 O -0.00022 0.02568 0.04770 43 O 0.00866 0.02089 0.04320 44 O 0.00001 -0.00056 1.52349 45 O 0.00001 -0.00029 1.51843 46 O -0.00000 0.00210 1.51269 47 Ru 0.00001 -0.00116 1.64951 48 Ru 0.00002 0.00615 -2.46179 49 Ru 0.00005 -0.01292 0.12262 50 Ru -0.00025 0.03419 -0.30424 51 Ru -0.00041 -0.00896 0.02283 52 Ru 0.00005 0.06346 0.10675 53 Ru 0.00027 -0.04556 0.05035 54 Ru 0.00083 0.11839 -0.05403 55 Ru 0.00002 0.00335 1.64951 56 Ru -0.00003 0.00513 -2.44393 57 Ru -0.00013 -0.04736 0.28771 58 Ru -0.00014 0.00539 -0.27459 59 Ru -0.00018 -0.00383 0.03855 60 Ru -0.00017 0.02132 0.06261 61 Ru -0.00136 -0.18248 -0.04558 62 Ru 0.00002 -0.00269 1.65317 63 Ru -0.00000 -0.01399 -2.46064 64 Ru -0.00016 0.03974 0.31602 65 Ru -0.00013 -0.03692 -0.32447 66 Ru 0.00003 0.02164 0.00191 67 Ru -0.00002 -0.08056 0.09460 68 O -0.00516 -0.02566 0.11138 69 Ni -0.00124 0.09834 -0.03021 70 Ni -0.00055 -0.02051 -0.03210 71 O 0.00186 -0.04942 0.02306 72 Ni -0.00051 0.04122 0.04284 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197695 -0.000356 20.149497 ( 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 -0.001404 0.058959 23.351837 ( 0.0000, 0.0000, 0.0000) 9 O 3.197675 0.000465 22.723532 ( 0.0000, 0.0000, 0.0000) 10 O 1.241510 1.550319 21.411617 ( 0.0000, 0.0000, 0.0000) 11 O 5.153804 1.550505 21.411391 ( 0.0000, 0.0000, 0.0000) 12 O 0.000108 0.061178 25.849730 ( 0.0000, 0.0000, 0.0000) 13 O 4.406300 1.511098 24.734943 ( 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 3.197661 3.105845 20.162055 ( 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 -0.000450 3.085171 23.375343 ( 0.0000, 0.0000, 0.0000) 23 O 3.197760 3.096052 22.593258 ( 0.0000, 0.0000, 0.0000) 24 O 1.234070 4.654192 21.417742 ( 0.0000, 0.0000, 0.0000) 25 O 5.161367 4.654288 21.417372 ( 0.0000, 0.0000, 0.0000) 26 O -0.000389 3.100144 25.785271 ( 0.0000, 0.0000, 0.0000) 27 O 4.438183 4.671164 24.745838 ( 0.0000, 0.0000, 0.0000) 28 O 1.956242 4.671173 24.745498 ( 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 3.197632 6.217010 20.162451 ( 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 -0.000309 6.199334 23.387622 ( 0.0000, 0.0000, 0.0000) 38 O 3.197675 6.222606 22.578664 ( 0.0000, 0.0000, 0.0000) 39 O 1.247118 7.775708 21.421544 ( 0.0000, 0.0000, 0.0000) 40 O 5.148157 7.775479 21.421342 ( 0.0000, 0.0000, 0.0000) 41 O -0.000623 6.140132 25.934394 ( 0.0000, 0.0000, 0.0000) 42 O 4.411757 7.759154 24.717219 ( 0.0000, 0.0000, 0.0000) 43 O 1.981708 7.758532 24.716324 ( 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 -0.000147 -0.002262 21.441383 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197662 1.514753 21.451969 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196498 -0.062877 25.030117 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000833 1.505392 24.717518 ( 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 -0.000005 3.101067 21.442094 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197722 4.657380 21.413816 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000461 4.757244 24.792116 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000022 6.216747 21.454544 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197651 7.812021 21.452140 ( 0.0000, 0.0000, 0.0000) 68 O 3.194427 -0.010607 26.704318 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197119 6.186040 24.533153 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197181 3.108323 24.562812 ( 0.0000, 0.0000, 2.8000) 71 O 1.987354 1.511361 24.733079 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000779 7.797288 24.669266 ( 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 22:07:45 -3.64 +inf -514.406440 3 1 +5.1649 iter: 2 22:08:47 -2.66 -2.67 -521.840818 3 1 +3.2638 iter: 3 22:09:49 -2.59 -1.69 -514.234284 3 1 +4.2380 iter: 4 22:10:52 -3.27 -3.15 -514.329582 3 1 +4.7118 iter: 5 22:11:54 -3.60 -3.59 -514.346669 2 1 +4.8781 iter: 6 22:12:56 -4.02 -3.59 -514.351557 3 1 +4.8850 iter: 7 22:13:59 -4.59 -3.79 -514.353131 2 1 +4.8990 iter: 8 22:15:01 -5.09 -4.01 -514.353356 2 1 +4.8994 iter: 9 22:16:03 -5.53 -4.07 -514.352592 2 1 +4.9150 iter: 10 22:17:05 -5.94 -4.08 -514.354956 2 1 +4.8918 iter: 11 22:18:08 -6.22 -3.89 -514.352827 2 1 +4.9125 iter: 12 22:19:09 -6.45 -4.15 -514.353144 2 1 +4.9081 iter: 13 22:20:11 -6.60 -4.31 -514.353318 2 1 +4.9138 iter: 14 22:21:13 -6.63 -4.30 -514.352823 2 1 +4.9191 iter: 15 22:22:15 -6.76 -4.26 -514.353140 2 1 +4.9178 iter: 16 22:23:17 -7.07 -4.48 -514.353679 2 1 +4.9136 iter: 17 22:24:20 -7.58 -4.77 -514.353384 2 1 +4.9161 Converged after 17 iterations. Dipole moment: (-59.394433, -52.913872, -0.283280) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.904298) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004272) 1 O ( 0.000000, 0.000000, 0.025667) 2 O ( 0.000000, 0.000000, -0.011432) 3 O ( 0.000000, 0.000000, -0.011432) 4 O ( 0.000000, 0.000000, -0.017452) 5 O ( 0.000000, 0.000000, 0.001604) 6 O ( 0.000000, 0.000000, -0.001260) 7 O ( 0.000000, 0.000000, -0.001261) 8 O ( 0.000000, 0.000000, 0.043701) 9 O ( 0.000000, 0.000000, -0.012571) 10 O ( 0.000000, 0.000000, -0.000907) 11 O ( 0.000000, 0.000000, -0.000910) 12 O ( 0.000000, 0.000000, 0.172506) 13 O ( 0.000000, 0.000000, 0.046679) 14 O ( 0.000000, 0.000000, -0.001362) 15 O ( 0.000000, 0.000000, 0.024434) 16 O ( 0.000000, 0.000000, -0.012070) 17 O ( 0.000000, 0.000000, -0.012071) 18 O ( 0.000000, 0.000000, -0.004647) 19 O ( 0.000000, 0.000000, 0.006067) 20 O ( 0.000000, 0.000000, -0.001178) 21 O ( 0.000000, 0.000000, -0.001175) 22 O ( 0.000000, 0.000000, -0.015356) 23 O ( 0.000000, 0.000000, 0.068115) 24 O ( 0.000000, 0.000000, -0.000439) 25 O ( 0.000000, 0.000000, -0.000440) 26 O ( 0.000000, 0.000000, 0.044479) 27 O ( 0.000000, 0.000000, 0.051405) 28 O ( 0.000000, 0.000000, 0.051382) 29 O ( 0.000000, 0.000000, -0.005570) 30 O ( 0.000000, 0.000000, 0.023664) 31 O ( 0.000000, 0.000000, -0.013295) 32 O ( 0.000000, 0.000000, -0.013297) 33 O ( 0.000000, 0.000000, -0.005843) 34 O ( 0.000000, 0.000000, 0.002101) 35 O ( 0.000000, 0.000000, -0.000881) 36 O ( 0.000000, 0.000000, -0.000880) 37 O ( 0.000000, 0.000000, 0.027423) 38 O ( 0.000000, 0.000000, 0.054987) 39 O ( 0.000000, 0.000000, -0.000969) 40 O ( 0.000000, 0.000000, -0.000964) 41 O ( 0.000000, 0.000000, -0.121073) 42 O ( 0.000000, 0.000000, 0.031605) 43 O ( 0.000000, 0.000000, 0.031615) 44 O ( 0.000000, 0.000000, 0.139360) 45 O ( 0.000000, 0.000000, 0.139628) 46 O ( 0.000000, 0.000000, 0.140663) 47 Ru ( 0.000000, 0.000000, -0.195771) 48 Ru ( 0.000000, 0.000000, 0.575193) 49 Ru ( 0.000000, 0.000000, -0.081538) 50 Ru ( 0.000000, 0.000000, 0.070021) 51 Ru ( 0.000000, 0.000000, -0.176175) 52 Ru ( 0.000000, 0.000000, -0.045457) 53 Ru ( 0.000000, 0.000000, -0.001945) 54 Ru ( 0.000000, 0.000000, 0.689376) 55 Ru ( 0.000000, 0.000000, -0.156537) 56 Ru ( 0.000000, 0.000000, 0.579558) 57 Ru ( 0.000000, 0.000000, -0.079049) 58 Ru ( 0.000000, 0.000000, 0.022077) 59 Ru ( 0.000000, 0.000000, -0.063763) 60 Ru ( 0.000000, 0.000000, -0.070552) 61 Ru ( 0.000000, 0.000000, -0.558698) 62 Ru ( 0.000000, 0.000000, -0.210622) 63 Ru ( 0.000000, 0.000000, 0.578813) 64 Ru ( 0.000000, 0.000000, -0.076546) 65 Ru ( 0.000000, 0.000000, 0.041922) 66 Ru ( 0.000000, 0.000000, 0.065868) 67 Ru ( 0.000000, 0.000000, -0.093224) 68 O ( 0.000000, 0.000000, -0.010372) 69 Ni ( 0.000000, 0.000000, 0.936995) 70 Ni ( 0.000000, 0.000000, 1.194373) 71 O ( 0.000000, 0.000000, 0.046790) 72 Ni ( 0.000000, 0.000000, 0.697062) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +380.585108 Potential: -534.257177 External: +0.000000 XC: -383.762407 Entropy (-ST): -1.607876 Local: +23.885031 -------------------------- Free energy: -515.157322 Extrapolated: -514.353384 Dipole-layer corrected work functions: 5.648782, 6.508229 eV Spin contamination: 2.426642 electrons Fermi level: -6.07851 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24942 0.28224 -6.02909 0.12631 0 338 -6.17508 0.24143 -5.95284 0.07385 0 339 -6.16258 0.23288 -5.94830 0.07128 0 340 -6.12245 0.20271 -5.93003 0.06157 1 337 -6.23216 0.27432 -5.99770 0.10277 1 338 -6.20578 0.26040 -5.95803 0.07688 1 339 -6.16855 0.23701 -5.92843 0.06077 1 340 -6.13697 0.21405 -5.88640 0.04258 No gap Forces in eV/Ang: 0 O 0.00004 -0.00418 -0.34373 1 O 0.00001 0.00723 0.41609 2 O -0.47251 -0.00355 -0.66844 3 O 0.47249 -0.00356 -0.66843 4 O -0.00015 -0.00870 -0.03402 5 O 0.00031 0.03770 0.51981 6 O -0.01314 0.01208 -0.06979 7 O 0.01317 0.01203 -0.06973 8 O 0.00103 0.10105 -0.05333 9 O -0.00006 -0.00786 -0.04964 10 O 0.01759 0.01860 -0.03887 11 O -0.01788 0.01845 -0.03902 12 O -0.00229 -0.03684 0.10062 13 O -0.00214 -0.01845 0.02145 14 O 0.00001 0.00336 -0.32046 15 O 0.00003 0.01105 0.40107 16 O -0.47303 0.00102 -0.66694 17 O 0.47304 0.00102 -0.66693 18 O 0.00004 -0.02335 -0.02873 19 O 0.00043 -0.03118 0.36453 20 O -0.05680 0.00206 -0.05456 21 O 0.05674 0.00203 -0.05462 22 O 0.00001 -0.06044 0.02660 23 O -0.00028 -0.02788 -0.05520 24 O -0.00087 -0.00348 -0.02808 25 O 0.00089 -0.00348 -0.02781 26 O 0.00163 -0.04731 -0.04094 27 O -0.02806 0.01914 -0.10004 28 O 0.03104 0.02020 -0.09750 29 O 0.00002 -0.00090 -0.35477 30 O 0.00005 -0.00986 0.39053 31 O -0.46369 0.00232 -0.67207 32 O 0.46367 0.00232 -0.67208 33 O 0.00008 0.01495 -0.03988 34 O 0.00046 -0.02762 0.64576 35 O -0.01656 -0.01624 -0.06811 36 O 0.01654 -0.01619 -0.06810 37 O -0.00022 0.02358 -0.01196 38 O 0.00006 0.01601 0.01331 39 O -0.01604 0.01254 -0.00457 40 O 0.01614 0.01304 -0.00448 41 O -0.00060 -0.00107 0.14154 42 O -0.03164 0.01194 0.04919 43 O 0.03620 0.00724 0.04378 44 O 0.00001 -0.00050 1.52368 45 O 0.00001 -0.00059 1.51887 46 O -0.00000 0.00252 1.51331 47 Ru 0.00001 -0.00095 1.65202 48 Ru 0.00002 0.00619 -2.46440 49 Ru 0.00004 -0.01389 0.11909 50 Ru -0.00025 0.03490 -0.30631 51 Ru -0.00028 -0.00783 0.01293 52 Ru -0.00002 0.04390 0.07706 53 Ru 0.00121 -0.04963 0.04515 54 Ru 0.00127 0.07360 -0.04348 55 Ru 0.00002 0.00310 1.65222 56 Ru -0.00003 0.00499 -2.44542 57 Ru -0.00012 -0.04902 0.28500 58 Ru -0.00014 0.00469 -0.27616 59 Ru -0.00017 -0.00248 0.00551 60 Ru -0.00016 0.01124 0.03526 61 Ru -0.00021 -0.10266 -0.00313 62 Ru 0.00002 -0.00267 1.65552 63 Ru -0.00001 -0.01394 -2.46304 64 Ru -0.00015 0.04087 0.31396 65 Ru -0.00014 -0.03681 -0.32556 66 Ru 0.00003 0.01797 0.00165 67 Ru -0.00003 -0.05754 0.06670 68 O -0.00561 -0.02851 0.11449 69 Ni -0.00006 0.10027 -0.03362 70 Ni -0.00012 -0.02079 -0.02338 71 O 0.00624 -0.02197 0.02194 72 Ni 0.00015 0.04039 0.04775 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197684 -0.001248 20.147397 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001374 0.066698 23.348308 ( 0.0000, 0.0000, 0.0000) 9 O 3.197661 -0.000256 22.721756 ( 0.0000, 0.0000, 0.0000) 10 O 1.242663 1.551192 21.409327 ( 0.0000, 0.0000, 0.0000) 11 O 5.152631 1.551358 21.409098 ( 0.0000, 0.0000, 0.0000) 12 O -0.000040 0.061035 25.855080 ( 0.0000, 0.0000, 0.0000) 13 O 4.406643 1.507230 24.736587 ( 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 3.197664 3.104764 20.160770 ( 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 -0.000448 3.082316 23.375322 ( 0.0000, 0.0000, 0.0000) 23 O 3.197741 3.095493 22.591722 ( 0.0000, 0.0000, 0.0000) 24 O 1.234073 4.653956 21.416099 ( 0.0000, 0.0000, 0.0000) 25 O 5.161366 4.654054 21.415740 ( 0.0000, 0.0000, 0.0000) 26 O -0.000290 3.096233 25.784325 ( 0.0000, 0.0000, 0.0000) 27 O 4.441326 4.673306 24.739824 ( 0.0000, 0.0000, 0.0000) 28 O 1.953324 4.673369 24.739625 ( 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 3.197637 6.217592 20.161000 ( 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 -0.000325 6.200491 23.387000 ( 0.0000, 0.0000, 0.0000) 38 O 3.197681 6.222366 22.578667 ( 0.0000, 0.0000, 0.0000) 39 O 1.245915 7.776400 21.421404 ( 0.0000, 0.0000, 0.0000) 40 O 5.149365 7.776220 21.421210 ( 0.0000, 0.0000, 0.0000) 41 O -0.000680 6.136823 25.942381 ( 0.0000, 0.0000, 0.0000) 42 O 4.412184 7.761322 24.720237 ( 0.0000, 0.0000, 0.0000) 43 O 1.981548 7.760514 24.719077 ( 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 -0.000156 -0.001414 21.441123 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197655 1.516147 21.454308 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196579 -0.064496 25.035034 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000765 1.507289 24.717165 ( 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 -0.000015 3.100848 21.442562 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197716 4.657470 21.414531 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000499 4.753766 24.792016 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000023 6.217147 21.454022 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197650 7.809998 21.454856 ( 0.0000, 0.0000, 0.0000) 68 O 3.194070 -0.012393 26.709849 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197084 6.190229 24.532750 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197170 3.108052 24.560421 ( 0.0000, 0.0000, 2.8000) 71 O 1.987278 1.507240 24.734816 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000797 7.798429 24.672806 ( 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 22:26:52 -2.85 +inf -514.394588 3 1 +4.7651 iter: 2 22:27:54 -3.20 -2.79 -515.382114 3 1 +5.5797 iter: 3 22:28:56 -3.23 -2.07 -514.511636 3 1 +4.6475 iter: 4 22:29:58 -3.56 -2.61 -514.358943 3 1 +4.9195 iter: 5 22:31:01 -4.44 -3.26 -514.362623 3 1 +4.8959 iter: 6 22:32:02 -4.82 -3.48 -514.360522 2 1 +4.9232 iter: 7 22:33:06 -5.30 -3.71 -514.360859 2 1 +4.9257 iter: 8 22:34:07 -5.57 -3.78 -514.361059 2 1 +4.9305 iter: 9 22:35:09 -5.48 -3.83 -514.362141 2 1 +4.9040 iter: 10 22:36:11 -5.58 -3.74 -514.358170 2 1 +4.9656 iter: 11 22:37:12 -5.68 -3.53 -514.361442 2 1 +4.9276 iter: 12 22:38:11 -5.95 -4.07 -514.359986 2 1 +4.9306 iter: 13 22:39:13 -6.23 -4.22 -514.360430 2 1 +4.9279 iter: 14 22:40:15 -6.59 -4.40 -514.360189 2 1 +4.9342 iter: 15 22:41:17 -7.26 -4.22 -514.360297 2 1 +4.9320 iter: 16 22:42:20 -7.38 -4.37 -514.360568 2 1 +4.9292 iter: 17 22:43:21 -7.17 -4.55 -514.360457 2 1 +4.9324 iter: 18 22:44:23 -6.89 -4.49 -514.361214 2 1 +4.9269 iter: 19 22:45:25 -7.50 -4.65 -514.360975 2 1 +4.9279 Converged after 19 iterations. Dipole moment: (-59.388595, -52.988760, -0.285782) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.924146) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004442) 1 O ( 0.000000, 0.000000, 0.025646) 2 O ( 0.000000, 0.000000, -0.011897) 3 O ( 0.000000, 0.000000, -0.011898) 4 O ( 0.000000, 0.000000, -0.018111) 5 O ( 0.000000, 0.000000, 0.001736) 6 O ( 0.000000, 0.000000, -0.001228) 7 O ( 0.000000, 0.000000, -0.001228) 8 O ( 0.000000, 0.000000, 0.043862) 9 O ( 0.000000, 0.000000, -0.012964) 10 O ( 0.000000, 0.000000, -0.000962) 11 O ( 0.000000, 0.000000, -0.000966) 12 O ( 0.000000, 0.000000, 0.175360) 13 O ( 0.000000, 0.000000, 0.046781) 14 O ( 0.000000, 0.000000, -0.001436) 15 O ( 0.000000, 0.000000, 0.024353) 16 O ( 0.000000, 0.000000, -0.012533) 17 O ( 0.000000, 0.000000, -0.012534) 18 O ( 0.000000, 0.000000, -0.004741) 19 O ( 0.000000, 0.000000, 0.006238) 20 O ( 0.000000, 0.000000, -0.001195) 21 O ( 0.000000, 0.000000, -0.001193) 22 O ( 0.000000, 0.000000, -0.015361) 23 O ( 0.000000, 0.000000, 0.068088) 24 O ( 0.000000, 0.000000, -0.000482) 25 O ( 0.000000, 0.000000, -0.000484) 26 O ( 0.000000, 0.000000, 0.044736) 27 O ( 0.000000, 0.000000, 0.052378) 28 O ( 0.000000, 0.000000, 0.052458) 29 O ( 0.000000, 0.000000, -0.005824) 30 O ( 0.000000, 0.000000, 0.023593) 31 O ( 0.000000, 0.000000, -0.013820) 32 O ( 0.000000, 0.000000, -0.013822) 33 O ( 0.000000, 0.000000, -0.006059) 34 O ( 0.000000, 0.000000, 0.002029) 35 O ( 0.000000, 0.000000, -0.000831) 36 O ( 0.000000, 0.000000, -0.000830) 37 O ( 0.000000, 0.000000, 0.028524) 38 O ( 0.000000, 0.000000, 0.054882) 39 O ( 0.000000, 0.000000, -0.000984) 40 O ( 0.000000, 0.000000, -0.000982) 41 O ( 0.000000, 0.000000, -0.122938) 42 O ( 0.000000, 0.000000, 0.032300) 43 O ( 0.000000, 0.000000, 0.032347) 44 O ( 0.000000, 0.000000, 0.140764) 45 O ( 0.000000, 0.000000, 0.140840) 46 O ( 0.000000, 0.000000, 0.141911) 47 Ru ( 0.000000, 0.000000, -0.203080) 48 Ru ( 0.000000, 0.000000, 0.580804) 49 Ru ( 0.000000, 0.000000, -0.082545) 50 Ru ( 0.000000, 0.000000, 0.071794) 51 Ru ( 0.000000, 0.000000, -0.178809) 52 Ru ( 0.000000, 0.000000, -0.044272) 53 Ru ( 0.000000, 0.000000, -0.003148) 54 Ru ( 0.000000, 0.000000, 0.692646) 55 Ru ( 0.000000, 0.000000, -0.161536) 56 Ru ( 0.000000, 0.000000, 0.583725) 57 Ru ( 0.000000, 0.000000, -0.081182) 58 Ru ( 0.000000, 0.000000, 0.023236) 59 Ru ( 0.000000, 0.000000, -0.069690) 60 Ru ( 0.000000, 0.000000, -0.068595) 61 Ru ( 0.000000, 0.000000, -0.566479) 62 Ru ( 0.000000, 0.000000, -0.217592) 63 Ru ( 0.000000, 0.000000, 0.584291) 64 Ru ( 0.000000, 0.000000, -0.077977) 65 Ru ( 0.000000, 0.000000, 0.042650) 66 Ru ( 0.000000, 0.000000, 0.068513) 67 Ru ( 0.000000, 0.000000, -0.099105) 68 O ( 0.000000, 0.000000, -0.010627) 69 Ni ( 0.000000, 0.000000, 0.947887) 70 Ni ( 0.000000, 0.000000, 1.204142) 71 O ( 0.000000, 0.000000, 0.046886) 72 Ni ( 0.000000, 0.000000, 0.716629) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +380.714426 Potential: -534.375399 External: +0.000000 XC: -383.788120 Entropy (-ST): -1.604289 Local: +23.890263 -------------------------- Free energy: -515.163119 Extrapolated: -514.360975 Dipole-layer corrected work functions: 5.648397, 6.515436 eV Spin contamination: 2.479299 electrons Fermi level: -6.08192 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.25131 0.28158 -6.03409 0.12756 0 338 -6.18085 0.24299 -5.95510 0.07319 0 339 -6.16575 0.23271 -5.95128 0.07103 0 340 -6.12832 0.20466 -5.93271 0.06120 1 337 -6.23564 0.27435 -6.00094 0.10265 1 338 -6.20773 0.25957 -5.95987 0.07595 1 339 -6.17053 0.23603 -5.92960 0.05966 1 340 -6.14116 0.21464 -5.88701 0.04155 No gap Forces in eV/Ang: 0 O 0.00004 -0.00255 -0.34431 1 O 0.00002 0.00740 0.41600 2 O -0.47206 -0.00366 -0.66912 3 O 0.47204 -0.00366 -0.66912 4 O -0.00009 -0.00593 0.02767 5 O 0.00029 0.03439 0.51533 6 O -0.01167 0.01224 -0.07189 7 O 0.01168 0.01220 -0.07183 8 O 0.00288 0.05132 -0.01475 9 O 0.00037 -0.00126 -0.01687 10 O -0.00326 0.01537 -0.01638 11 O 0.00261 0.01545 -0.01680 12 O -0.00157 0.00338 0.01784 13 O -0.01975 0.00119 0.01674 14 O 0.00001 0.00272 -0.32001 15 O 0.00003 0.01102 0.40214 16 O -0.47237 0.00115 -0.66761 17 O 0.47238 0.00115 -0.66760 18 O 0.00006 0.00375 0.01063 19 O 0.00043 -0.03023 0.36419 20 O -0.05571 0.00144 -0.05501 21 O 0.05565 0.00142 -0.05506 22 O 0.00035 -0.04134 0.02882 23 O -0.00010 -0.01269 -0.00647 24 O -0.00648 0.00509 -0.01132 25 O 0.00645 0.00501 -0.01074 26 O 0.00070 -0.01674 -0.01314 27 O -0.06212 -0.00686 -0.09800 28 O 0.05713 -0.00621 -0.09718 29 O 0.00002 -0.00190 -0.35544 30 O 0.00005 -0.00967 0.39168 31 O -0.46284 0.00232 -0.67272 32 O 0.46283 0.00233 -0.67272 33 O 0.00012 0.00029 0.01039 34 O 0.00045 -0.02307 0.64567 35 O -0.01435 -0.01670 -0.07087 36 O 0.01432 -0.01667 -0.07087 37 O -0.00012 0.02282 0.01987 38 O 0.00018 0.01932 0.03572 39 O 0.00500 0.00561 0.00307 40 O -0.00515 0.00587 0.00311 41 O 0.00061 -0.11625 0.01537 42 O -0.03055 -0.00352 0.05084 43 O 0.03106 -0.00379 0.04771 44 O 0.00001 -0.00031 1.52389 45 O 0.00000 -0.00053 1.51921 46 O -0.00000 0.00262 1.51381 47 Ru 0.00001 -0.00069 1.64949 48 Ru 0.00002 0.00612 -2.46519 49 Ru 0.00002 -0.01668 0.13041 50 Ru -0.00022 0.03640 -0.30391 51 Ru -0.00009 0.01675 -0.01814 52 Ru -0.00020 -0.02575 -0.02398 53 Ru 0.00090 0.01045 0.09644 54 Ru 0.00131 -0.08101 0.01136 55 Ru 0.00002 0.00297 1.65047 56 Ru -0.00002 0.00469 -2.44549 57 Ru -0.00010 -0.05214 0.28713 58 Ru -0.00013 0.00235 -0.27320 59 Ru -0.00021 0.00350 -0.03889 60 Ru -0.00008 0.00002 -0.02755 61 Ru 0.00088 0.08896 0.06284 62 Ru 0.00001 -0.00290 1.65295 63 Ru -0.00001 -0.01365 -2.46354 64 Ru -0.00015 0.04308 0.31327 65 Ru -0.00012 -0.03627 -0.32176 66 Ru 0.00010 0.00040 0.00025 67 Ru -0.00014 0.00997 -0.02736 68 O -0.00955 -0.02179 0.06205 69 Ni 0.00196 0.06232 -0.02657 70 Ni 0.00092 -0.02625 -0.01213 71 O 0.01836 0.00158 0.01447 72 Ni 0.00125 0.03725 0.05690 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197670 -0.002436 20.145791 ( 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 -0.001303 0.076218 23.344382 ( 0.0000, 0.0000, 0.0000) 9 O 3.197651 -0.001082 22.720190 ( 0.0000, 0.0000, 0.0000) 10 O 1.243786 1.552254 21.406736 ( 0.0000, 0.0000, 0.0000) 11 O 5.151473 1.552398 21.406498 ( 0.0000, 0.0000, 0.0000) 12 O -0.000223 0.061947 25.860494 ( 0.0000, 0.0000, 0.0000) 13 O 4.406607 1.502036 24.738732 ( 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 3.197668 3.103932 20.159866 ( 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 -0.000435 3.079024 23.374936 ( 0.0000, 0.0000, 0.0000) 23 O 3.197719 3.095212 22.590822 ( 0.0000, 0.0000, 0.0000) 24 O 1.233974 4.653819 21.414265 ( 0.0000, 0.0000, 0.0000) 25 O 5.161466 4.653921 21.413926 ( 0.0000, 0.0000, 0.0000) 26 O -0.000177 3.091522 25.784007 ( 0.0000, 0.0000, 0.0000) 27 O 4.445762 4.675823 24.731721 ( 0.0000, 0.0000, 0.0000) 28 O 1.948954 4.675947 24.731636 ( 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 3.197646 6.218013 20.160208 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000344 6.201994 23.386890 ( 0.0000, 0.0000, 0.0000) 38 O 3.197693 6.221935 22.578920 ( 0.0000, 0.0000, 0.0000) 39 O 1.244723 7.777174 21.421373 ( 0.0000, 0.0000, 0.0000) 40 O 5.150559 7.777057 21.421189 ( 0.0000, 0.0000, 0.0000) 41 O -0.000732 6.129805 25.950683 ( 0.0000, 0.0000, 0.0000) 42 O 4.413281 7.764141 24.724389 ( 0.0000, 0.0000, 0.0000) 43 O 1.980735 7.763201 24.722948 ( 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 -0.000163 0.000430 21.439976 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197639 1.516381 21.455109 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196675 -0.065143 25.042194 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000674 1.506447 24.718028 ( 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 -0.000028 3.100680 21.442418 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197712 4.657310 21.414081 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000528 4.753078 24.793018 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000023 6.217215 21.453193 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197647 7.808893 21.456403 ( 0.0000, 0.0000, 0.0000) 68 O 3.193506 -0.014614 26.716708 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197076 6.194753 24.532556 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197178 3.107669 24.557301 ( 0.0000, 0.0000, 2.8000) 71 O 1.987564 1.501776 24.737058 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000802 7.799738 24.677742 ( 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 22:47:58 -2.75 +inf -514.447603 3 1 +5.2505 iter: 2 22:49:00 -2.50 -2.62 -523.517692 3 1 +3.3532 iter: 3 22:50:02 -2.46 -1.65 -514.227872 3 1 +4.3475 iter: 4 22:51:04 -3.12 -3.09 -514.342684 3 1 +4.7833 iter: 5 22:52:06 -3.53 -3.34 -514.363291 3 1 +4.9791 iter: 6 22:53:08 -3.93 -3.25 -514.364934 3 1 +4.9806 iter: 7 22:54:10 -4.51 -3.53 -514.367965 2 1 +4.9465 iter: 8 22:55:12 -5.01 -3.64 -514.366286 2 1 +4.9626 iter: 9 22:56:15 -5.36 -3.72 -514.366775 2 1 +4.9703 iter: 10 22:57:17 -5.37 -3.83 -514.366674 2 1 +4.9639 iter: 11 22:58:20 -5.57 -4.01 -514.366535 2 1 +4.9672 iter: 12 22:59:22 -5.81 -4.08 -514.365190 3 1 +4.9777 iter: 13 23:00:25 -5.82 -3.94 -514.371623 2 1 +4.9107 iter: 14 23:01:27 -5.70 -3.46 -514.365622 2 1 +4.9652 iter: 15 23:02:30 -6.28 -4.03 -514.366010 2 1 +4.9746 iter: 16 23:03:32 -6.65 -4.14 -514.366242 2 1 +4.9739 iter: 17 23:04:40 -7.07 -4.23 -514.366380 2 1 +4.9721 iter: 18 23:05:49 -7.29 -4.36 -514.366568 2 1 +4.9750 iter: 19 23:06:51 -6.89 -4.35 -514.367229 2 1 +4.9665 iter: 20 23:07:54 -7.07 -4.37 -514.366734 2 1 +4.9720 iter: 21 23:08:57 -7.11 -4.59 -514.367179 2 1 +4.9707 iter: 22 23:09:59 -7.60 -4.86 -514.366918 2 1 +4.9726 Converged after 22 iterations. Dipole moment: (-59.384774, -53.232772, -0.284897) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.965169) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004449) 1 O ( 0.000000, 0.000000, 0.025743) 2 O ( 0.000000, 0.000000, -0.011947) 3 O ( 0.000000, 0.000000, -0.011947) 4 O ( 0.000000, 0.000000, -0.018699) 5 O ( 0.000000, 0.000000, 0.001797) 6 O ( 0.000000, 0.000000, -0.001208) 7 O ( 0.000000, 0.000000, -0.001208) 8 O ( 0.000000, 0.000000, 0.045354) 9 O ( 0.000000, 0.000000, -0.013513) 10 O ( 0.000000, 0.000000, -0.001014) 11 O ( 0.000000, 0.000000, -0.001018) 12 O ( 0.000000, 0.000000, 0.175194) 13 O ( 0.000000, 0.000000, 0.046860) 14 O ( 0.000000, 0.000000, -0.001407) 15 O ( 0.000000, 0.000000, 0.024371) 16 O ( 0.000000, 0.000000, -0.012588) 17 O ( 0.000000, 0.000000, -0.012589) 18 O ( 0.000000, 0.000000, -0.004840) 19 O ( 0.000000, 0.000000, 0.006325) 20 O ( 0.000000, 0.000000, -0.001217) 21 O ( 0.000000, 0.000000, -0.001215) 22 O ( 0.000000, 0.000000, -0.015444) 23 O ( 0.000000, 0.000000, 0.068036) 24 O ( 0.000000, 0.000000, -0.000543) 25 O ( 0.000000, 0.000000, -0.000546) 26 O ( 0.000000, 0.000000, 0.045222) 27 O ( 0.000000, 0.000000, 0.053388) 28 O ( 0.000000, 0.000000, 0.053525) 29 O ( 0.000000, 0.000000, -0.005894) 30 O ( 0.000000, 0.000000, 0.023619) 31 O ( 0.000000, 0.000000, -0.013913) 32 O ( 0.000000, 0.000000, -0.013914) 33 O ( 0.000000, 0.000000, -0.006208) 34 O ( 0.000000, 0.000000, 0.001930) 35 O ( 0.000000, 0.000000, -0.000791) 36 O ( 0.000000, 0.000000, -0.000790) 37 O ( 0.000000, 0.000000, 0.030265) 38 O ( 0.000000, 0.000000, 0.054821) 39 O ( 0.000000, 0.000000, -0.000907) 40 O ( 0.000000, 0.000000, -0.000907) 41 O ( 0.000000, 0.000000, -0.120606) 42 O ( 0.000000, 0.000000, 0.033258) 43 O ( 0.000000, 0.000000, 0.033335) 44 O ( 0.000000, 0.000000, 0.140486) 45 O ( 0.000000, 0.000000, 0.140522) 46 O ( 0.000000, 0.000000, 0.141576) 47 Ru ( 0.000000, 0.000000, -0.204913) 48 Ru ( 0.000000, 0.000000, 0.580355) 49 Ru ( 0.000000, 0.000000, -0.081927) 50 Ru ( 0.000000, 0.000000, 0.072699) 51 Ru ( 0.000000, 0.000000, -0.179828) 52 Ru ( 0.000000, 0.000000, -0.043969) 53 Ru ( 0.000000, 0.000000, -0.003851) 54 Ru ( 0.000000, 0.000000, 0.686546) 55 Ru ( 0.000000, 0.000000, -0.161813) 56 Ru ( 0.000000, 0.000000, 0.582858) 57 Ru ( 0.000000, 0.000000, -0.082132) 58 Ru ( 0.000000, 0.000000, 0.024041) 59 Ru ( 0.000000, 0.000000, -0.076093) 60 Ru ( 0.000000, 0.000000, -0.067062) 61 Ru ( 0.000000, 0.000000, -0.567248) 62 Ru ( 0.000000, 0.000000, -0.219279) 63 Ru ( 0.000000, 0.000000, 0.583608) 64 Ru ( 0.000000, 0.000000, -0.078315) 65 Ru ( 0.000000, 0.000000, 0.042741) 66 Ru ( 0.000000, 0.000000, 0.073146) 67 Ru ( 0.000000, 0.000000, -0.105677) 68 O ( 0.000000, 0.000000, -0.010760) 69 Ni ( 0.000000, 0.000000, 0.960690) 70 Ni ( 0.000000, 0.000000, 1.216880) 71 O ( 0.000000, 0.000000, 0.046961) 72 Ni ( 0.000000, 0.000000, 0.741900) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.178669 Potential: -534.771303 External: +0.000000 XC: -383.865420 Entropy (-ST): -1.600405 Local: +23.891339 -------------------------- Free energy: -515.167121 Extrapolated: -514.366918 Dipole-layer corrected work functions: 5.648713, 6.513067 eV Spin contamination: 2.498815 electrons Fermi level: -6.08089 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24932 0.28116 -6.03425 0.12849 0 338 -6.18310 0.24513 -5.95307 0.07262 0 339 -6.16418 0.23232 -5.94973 0.07074 0 340 -6.13158 0.20802 -5.93088 0.06081 1 337 -6.23429 0.27420 -5.99902 0.10201 1 338 -6.20558 0.25892 -5.95654 0.07461 1 339 -6.16915 0.23579 -5.92383 0.05738 1 340 -6.14490 0.21826 -5.88182 0.04006 No gap Forces in eV/Ang: 0 O 0.00004 -0.00094 -0.34441 1 O 0.00002 0.00761 0.41668 2 O -0.47203 -0.00376 -0.66879 3 O 0.47201 -0.00377 -0.66878 4 O -0.00005 0.00016 0.06402 5 O 0.00028 0.03078 0.50483 6 O -0.01106 0.01206 -0.07458 7 O 0.01107 0.01204 -0.07453 8 O 0.00073 -0.01690 0.04699 9 O 0.00084 0.00618 -0.00127 10 O -0.01290 0.01340 -0.00920 11 O 0.01187 0.01370 -0.01008 12 O -0.00099 0.01137 -0.03971 13 O -0.03598 0.02605 0.01763 14 O 0.00001 0.00186 -0.31892 15 O 0.00002 0.01125 0.40302 16 O -0.47232 0.00142 -0.66743 17 O 0.47232 0.00141 -0.66742 18 O 0.00004 0.02099 0.02949 19 O 0.00041 -0.02880 0.35611 20 O -0.05604 0.00124 -0.05576 21 O 0.05597 0.00123 -0.05580 22 O 0.00049 -0.01667 0.03153 23 O -0.00004 -0.01237 0.00635 24 O -0.01127 0.01287 0.00462 25 O 0.01092 0.01249 0.00561 26 O 0.00009 0.01449 -0.00319 27 O -0.09995 -0.03710 -0.08448 28 O 0.09508 -0.03784 -0.08363 29 O 0.00002 -0.00230 -0.35549 30 O 0.00004 -0.00959 0.39245 31 O -0.46248 0.00220 -0.67234 32 O 0.46247 0.00220 -0.67235 33 O 0.00014 -0.00824 0.03648 34 O 0.00041 -0.01655 0.64176 35 O -0.01306 -0.01762 -0.07461 36 O 0.01303 -0.01761 -0.07462 37 O 0.00004 0.02662 0.04852 38 O 0.00028 0.02919 0.03517 39 O 0.02303 0.00155 0.00736 40 O -0.02334 0.00128 0.00729 41 O 0.00418 -0.16543 -0.02264 42 O -0.02971 -0.02547 0.04746 43 O 0.02836 -0.02165 0.05211 44 O 0.00002 -0.00031 1.52329 45 O 0.00000 -0.00000 1.51830 46 O 0.00000 0.00253 1.51314 47 Ru 0.00002 -0.00063 1.65043 48 Ru 0.00001 0.00582 -2.46702 49 Ru -0.00000 -0.02025 0.12804 50 Ru -0.00019 0.03926 -0.30909 51 Ru 0.00013 0.02155 -0.03472 52 Ru -0.00041 -0.05693 -0.07253 53 Ru 0.00008 0.04222 0.10548 54 Ru 0.00152 -0.13142 0.01403 55 Ru 0.00002 0.00288 1.65188 56 Ru -0.00002 0.00468 -2.44692 57 Ru -0.00007 -0.05404 0.28339 58 Ru -0.00013 0.00021 -0.27563 59 Ru -0.00020 0.01002 -0.04991 60 Ru -0.00004 -0.00394 -0.04813 61 Ru 0.00181 0.13430 0.07087 62 Ru 0.00001 -0.00296 1.65390 63 Ru -0.00002 -0.01352 -2.46527 64 Ru -0.00012 0.04465 0.30995 65 Ru -0.00011 -0.03819 -0.32349 66 Ru 0.00008 -0.00692 0.00618 67 Ru -0.00024 0.04377 -0.07207 68 O -0.01229 -0.02209 0.07291 69 Ni 0.00306 0.02812 -0.03481 70 Ni 0.00116 -0.02813 0.00382 71 O 0.03004 0.03051 0.01285 72 Ni 0.00245 0.03772 0.05504 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197655 -0.003640 20.145079 ( 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 -0.001252 0.085615 23.341412 ( 0.0000, 0.0000, 0.0000) 9 O 3.197656 -0.001766 22.718523 ( 0.0000, 0.0000, 0.0000) 10 O 1.244778 1.553575 21.403831 ( 0.0000, 0.0000, 0.0000) 11 O 5.150427 1.553700 21.403567 ( 0.0000, 0.0000, 0.0000) 12 O -0.000429 0.062936 25.865513 ( 0.0000, 0.0000, 0.0000) 13 O 4.405888 1.497057 24.741288 ( 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 3.197672 3.103408 20.159301 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000414 3.075462 23.374885 ( 0.0000, 0.0000, 0.0000) 23 O 3.197696 3.094643 22.589792 ( 0.0000, 0.0000, 0.0000) 24 O 1.233679 4.653915 21.412496 ( 0.0000, 0.0000, 0.0000) 25 O 5.161755 4.654012 21.412194 ( 0.0000, 0.0000, 0.0000) 26 O -0.000061 3.086944 25.783736 ( 0.0000, 0.0000, 0.0000) 27 O 4.448957 4.677798 24.721836 ( 0.0000, 0.0000, 0.0000) 28 O 1.945794 4.677963 24.721891 ( 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 3.197657 6.218315 20.159948 ( 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 -0.000363 6.203988 23.387653 ( 0.0000, 0.0000, 0.0000) 38 O 3.197710 6.221984 22.579518 ( 0.0000, 0.0000, 0.0000) 39 O 1.243904 7.778009 21.421428 ( 0.0000, 0.0000, 0.0000) 40 O 5.151377 7.777951 21.421253 ( 0.0000, 0.0000, 0.0000) 41 O -0.000697 6.120040 25.959588 ( 0.0000, 0.0000, 0.0000) 42 O 4.414146 7.766608 24.729505 ( 0.0000, 0.0000, 0.0000) 43 O 1.980172 7.765614 24.727911 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000168 0.002650 21.438246 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197616 1.515795 21.454932 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196763 -0.065020 25.051188 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000555 1.503841 24.718869 ( 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 -0.000046 3.100701 21.441739 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197706 4.657174 21.413078 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000531 4.753676 24.794761 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000023 6.217205 21.452494 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197639 7.808340 21.456978 ( 0.0000, 0.0000, 0.0000) 68 O 3.192701 -0.017301 26.725530 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197115 6.199823 24.531660 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197202 3.106764 24.554151 ( 0.0000, 0.0000, 2.8000) 71 O 1.988449 1.496589 24.739630 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000764 7.801799 24.683722 ( 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 23:12:32 -2.64 +inf -514.382764 3 1 +4.9725 iter: 2 23:13:34 -3.46 -3.12 -514.445317 3 1 +5.3173 iter: 3 23:14:36 -3.77 -2.64 -514.471212 3 1 +4.7010 iter: 4 23:15:39 -4.01 -2.69 -514.369730 3 1 +4.9823 iter: 5 23:16:39 -4.74 -3.34 -514.372957 3 1 +5.0225 iter: 6 23:17:39 -5.17 -3.56 -514.373575 2 1 +5.0186 iter: 7 23:18:41 -5.46 -3.70 -514.374395 2 1 +5.0044 iter: 8 23:19:43 -5.45 -3.77 -514.374557 2 1 +5.0075 iter: 9 23:20:45 -5.35 -3.84 -514.372660 3 1 +5.0282 iter: 10 23:21:47 -5.63 -3.90 -514.376589 2 1 +4.9746 iter: 11 23:22:49 -5.85 -3.60 -514.373341 2 1 +5.0065 iter: 12 23:23:51 -6.16 -4.18 -514.372698 2 1 +5.0212 iter: 13 23:24:52 -6.56 -4.09 -514.373231 2 1 +5.0199 iter: 14 23:25:55 -7.00 -4.26 -514.373395 2 1 +5.0182 iter: 15 23:26:57 -7.36 -4.33 -514.373311 2 1 +5.0188 iter: 16 23:28:00 -7.07 -4.34 -514.373869 2 1 +5.0157 iter: 17 23:29:02 -7.09 -4.57 -514.373453 2 1 +5.0258 iter: 18 23:30:04 -6.97 -4.18 -514.373931 2 1 +5.0183 iter: 19 23:31:06 -7.27 -4.78 -514.373895 2 1 +5.0179 iter: 20 23:32:08 -7.49 -4.92 -514.374016 2 1 +5.0179 Converged after 20 iterations. Dipole moment: (-59.386158, -53.467809, -0.283772) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.012906) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004573) 1 O ( 0.000000, 0.000000, 0.025762) 2 O ( 0.000000, 0.000000, -0.012207) 3 O ( 0.000000, 0.000000, -0.012208) 4 O ( 0.000000, 0.000000, -0.019314) 5 O ( 0.000000, 0.000000, 0.001813) 6 O ( 0.000000, 0.000000, -0.001218) 7 O ( 0.000000, 0.000000, -0.001219) 8 O ( 0.000000, 0.000000, 0.048155) 9 O ( 0.000000, 0.000000, -0.014253) 10 O ( 0.000000, 0.000000, -0.001117) 11 O ( 0.000000, 0.000000, -0.001118) 12 O ( 0.000000, 0.000000, 0.176516) 13 O ( 0.000000, 0.000000, 0.046848) 14 O ( 0.000000, 0.000000, -0.001471) 15 O ( 0.000000, 0.000000, 0.024328) 16 O ( 0.000000, 0.000000, -0.012865) 17 O ( 0.000000, 0.000000, -0.012866) 18 O ( 0.000000, 0.000000, -0.004974) 19 O ( 0.000000, 0.000000, 0.006553) 20 O ( 0.000000, 0.000000, -0.001239) 21 O ( 0.000000, 0.000000, -0.001237) 22 O ( 0.000000, 0.000000, -0.016094) 23 O ( 0.000000, 0.000000, 0.068310) 24 O ( 0.000000, 0.000000, -0.000613) 25 O ( 0.000000, 0.000000, -0.000619) 26 O ( 0.000000, 0.000000, 0.045524) 27 O ( 0.000000, 0.000000, 0.054359) 28 O ( 0.000000, 0.000000, 0.054508) 29 O ( 0.000000, 0.000000, -0.006075) 30 O ( 0.000000, 0.000000, 0.023558) 31 O ( 0.000000, 0.000000, -0.014233) 32 O ( 0.000000, 0.000000, -0.014234) 33 O ( 0.000000, 0.000000, -0.006398) 34 O ( 0.000000, 0.000000, 0.001916) 35 O ( 0.000000, 0.000000, -0.000779) 36 O ( 0.000000, 0.000000, -0.000777) 37 O ( 0.000000, 0.000000, 0.032109) 38 O ( 0.000000, 0.000000, 0.054982) 39 O ( 0.000000, 0.000000, -0.000818) 40 O ( 0.000000, 0.000000, -0.000821) 41 O ( 0.000000, 0.000000, -0.119009) 42 O ( 0.000000, 0.000000, 0.034303) 43 O ( 0.000000, 0.000000, 0.034395) 44 O ( 0.000000, 0.000000, 0.141273) 45 O ( 0.000000, 0.000000, 0.141236) 46 O ( 0.000000, 0.000000, 0.142328) 47 Ru ( 0.000000, 0.000000, -0.209210) 48 Ru ( 0.000000, 0.000000, 0.583378) 49 Ru ( 0.000000, 0.000000, -0.082057) 50 Ru ( 0.000000, 0.000000, 0.074025) 51 Ru ( 0.000000, 0.000000, -0.180792) 52 Ru ( 0.000000, 0.000000, -0.044849) 53 Ru ( 0.000000, 0.000000, -0.004887) 54 Ru ( 0.000000, 0.000000, 0.684017) 55 Ru ( 0.000000, 0.000000, -0.164247) 56 Ru ( 0.000000, 0.000000, 0.585676) 57 Ru ( 0.000000, 0.000000, -0.083818) 58 Ru ( 0.000000, 0.000000, 0.025058) 59 Ru ( 0.000000, 0.000000, -0.083060) 60 Ru ( 0.000000, 0.000000, -0.065566) 61 Ru ( 0.000000, 0.000000, -0.570008) 62 Ru ( 0.000000, 0.000000, -0.223781) 63 Ru ( 0.000000, 0.000000, 0.586538) 64 Ru ( 0.000000, 0.000000, -0.079499) 65 Ru ( 0.000000, 0.000000, 0.043184) 66 Ru ( 0.000000, 0.000000, 0.079302) 67 Ru ( 0.000000, 0.000000, -0.113470) 68 O ( 0.000000, 0.000000, -0.011277) 69 Ni ( 0.000000, 0.000000, 0.972736) 70 Ni ( 0.000000, 0.000000, 1.229476) 71 O ( 0.000000, 0.000000, 0.046959) 72 Ni ( 0.000000, 0.000000, 0.772117) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.749000 Potential: -535.252747 External: +0.000000 XC: -383.964284 Entropy (-ST): -1.593872 Local: +23.890952 -------------------------- Free energy: -515.170952 Extrapolated: -514.374016 Dipole-layer corrected work functions: 5.648349, 6.509287 eV Spin contamination: 2.535522 electrons Fermi level: -6.07882 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24644 0.28080 -6.03280 0.12898 0 338 -6.18365 0.24682 -5.95041 0.07228 0 339 -6.16157 0.23194 -5.94714 0.07045 0 340 -6.13390 0.21144 -5.92824 0.06052 1 337 -6.23232 0.27425 -5.99609 0.10141 1 338 -6.20191 0.25799 -5.95228 0.07335 1 339 -6.16729 0.23593 -5.91559 0.05451 1 340 -6.14862 0.22258 -5.87472 0.03832 No gap Forces in eV/Ang: 0 O 0.00003 0.00040 -0.34511 1 O 0.00003 0.00783 0.41602 2 O -0.47187 -0.00383 -0.66840 3 O 0.47185 -0.00384 -0.66839 4 O -0.00004 0.00619 0.07342 5 O 0.00029 0.02698 0.49220 6 O -0.01086 0.01149 -0.07461 7 O 0.01086 0.01149 -0.07458 8 O 0.00460 -0.05748 0.09671 9 O 0.00119 0.00928 0.01121 10 O -0.01470 0.01190 -0.00908 11 O 0.01341 0.01238 -0.01018 12 O -0.00045 0.00729 -0.05712 13 O -0.05025 0.06256 0.00689 14 O 0.00001 0.00109 -0.31856 15 O 0.00000 0.01142 0.40209 16 O -0.47212 0.00165 -0.66715 17 O 0.47213 0.00164 -0.66714 18 O -0.00004 0.03101 0.03372 19 O 0.00038 -0.02607 0.34467 20 O -0.05593 0.00121 -0.05526 21 O 0.05587 0.00121 -0.05529 22 O -0.00017 0.01046 0.01963 23 O 0.00004 -0.01627 0.00749 24 O -0.01067 0.01666 0.02216 25 O 0.00986 0.01609 0.02362 26 O -0.00067 0.04580 -0.00026 27 O -0.13531 -0.04709 -0.04295 28 O 0.13344 -0.04898 -0.04357 29 O 0.00002 -0.00206 -0.35610 30 O 0.00003 -0.00955 0.39145 31 O -0.46200 0.00209 -0.67185 32 O 0.46199 0.00210 -0.67186 33 O 0.00008 -0.01313 0.04155 34 O 0.00038 -0.00898 0.63982 35 O -0.01200 -0.01819 -0.07600 36 O 0.01196 -0.01821 -0.07603 37 O 0.00034 0.03312 0.06805 38 O 0.00028 0.03634 0.01494 39 O 0.02957 -0.00064 0.00983 40 O -0.03000 -0.00151 0.00973 41 O 0.00121 -0.09050 -0.07463 42 O -0.00950 -0.03015 0.02994 43 O 0.00776 -0.02531 0.04024 44 O 0.00002 -0.00040 1.52463 45 O 0.00000 0.00028 1.51939 46 O 0.00000 0.00271 1.51439 47 Ru 0.00002 -0.00044 1.64995 48 Ru 0.00001 0.00559 -2.46699 49 Ru -0.00002 -0.02356 0.12553 50 Ru -0.00017 0.04296 -0.31429 51 Ru 0.00003 0.01706 -0.03333 52 Ru -0.00054 -0.05928 -0.08730 53 Ru -0.00100 0.05557 0.11785 54 Ru 0.00092 -0.11645 0.01135 55 Ru 0.00002 0.00274 1.65186 56 Ru -0.00001 0.00458 -2.44615 57 Ru -0.00003 -0.05470 0.28144 58 Ru -0.00011 -0.00198 -0.27723 59 Ru -0.00030 0.01535 -0.03238 60 Ru 0.00001 -0.00725 -0.03988 61 Ru 0.00246 0.09887 0.05295 62 Ru 0.00001 -0.00309 1.65344 63 Ru -0.00004 -0.01338 -2.46507 64 Ru -0.00008 0.04550 0.30884 65 Ru -0.00009 -0.04159 -0.32390 66 Ru -0.00010 -0.00483 0.01974 67 Ru -0.00023 0.05893 -0.07858 68 O -0.00694 -0.04475 0.07613 69 Ni 0.00343 -0.01694 -0.04236 70 Ni 0.00114 -0.02290 0.01422 71 O 0.04438 0.06869 0.00202 72 Ni 0.00332 0.02379 0.04538 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197649 -0.003877 20.146027 ( 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 -0.001151 0.087739 23.342094 ( 0.0000, 0.0000, 0.0000) 9 O 3.197682 -0.001729 22.717799 ( 0.0000, 0.0000, 0.0000) 10 O 1.244867 1.554338 21.402596 ( 0.0000, 0.0000, 0.0000) 11 O 5.150295 1.554467 21.402302 ( 0.0000, 0.0000, 0.0000) 12 O -0.000512 0.062810 25.866689 ( 0.0000, 0.0000, 0.0000) 13 O 4.404639 1.496996 24.742242 ( 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 3.197673 3.103639 20.159483 ( 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 -0.000413 3.074124 23.375507 ( 0.0000, 0.0000, 0.0000) 23 O 3.197689 3.093824 22.588987 ( 0.0000, 0.0000, 0.0000) 24 O 1.233372 4.654252 21.412234 ( 0.0000, 0.0000, 0.0000) 25 O 5.162046 4.654336 21.411974 ( 0.0000, 0.0000, 0.0000) 26 O -0.000032 3.086329 25.783371 ( 0.0000, 0.0000, 0.0000) 27 O 4.446756 4.677521 24.717228 ( 0.0000, 0.0000, 0.0000) 28 O 1.948003 4.677668 24.717343 ( 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 3.197662 6.218289 20.160315 ( 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 -0.000365 6.205298 23.389063 ( 0.0000, 0.0000, 0.0000) 38 O 3.197720 6.222921 22.580110 ( 0.0000, 0.0000, 0.0000) 39 O 1.244179 7.778326 21.421540 ( 0.0000, 0.0000, 0.0000) 40 O 5.151094 7.778271 21.421366 ( 0.0000, 0.0000, 0.0000) 41 O -0.000666 6.115829 25.962002 ( 0.0000, 0.0000, 0.0000) 42 O 4.413835 7.766628 24.731936 ( 0.0000, 0.0000, 0.0000) 43 O 1.980598 7.765675 24.730451 ( 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 -0.000173 0.003419 21.437370 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197600 1.514936 21.454089 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196766 -0.064221 25.056333 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000496 1.501569 24.718734 ( 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 -0.000058 3.101002 21.441048 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197702 4.657268 21.412543 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000491 4.754613 24.796148 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000023 6.217331 21.452783 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197632 7.808642 21.456237 ( 0.0000, 0.0000, 0.0000) 68 O 3.192272 -0.019026 26.730271 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197194 6.201961 24.530099 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197231 3.105666 24.553474 ( 0.0000, 0.0000, 2.8000) 71 O 1.989670 1.496548 24.740478 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000687 7.803440 24.686560 ( 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 23:34:42 -3.21 +inf -514.391080 3 1 +5.1949 iter: 2 23:35:44 -3.06 -2.90 -516.725930 3 1 +3.2594 iter: 3 23:36:47 -2.98 -1.94 -514.315701 3 1 +4.4818 iter: 4 23:37:49 -3.67 -3.31 -514.365256 3 1 +4.8572 iter: 5 23:38:51 -3.98 -3.66 -514.374583 2 1 +4.9838 iter: 6 23:39:53 -4.35 -3.70 -514.376615 3 1 +4.9961 iter: 7 23:40:56 -4.94 -3.73 -514.377877 3 1 +5.0030 iter: 8 23:41:58 -5.35 -3.93 -514.376823 2 1 +5.0280 iter: 9 23:43:00 -5.68 -3.85 -514.378144 2 1 +5.0272 iter: 10 23:44:02 -5.99 -4.11 -514.378064 2 1 +5.0171 iter: 11 23:45:05 -6.22 -4.23 -514.377602 2 1 +5.0267 iter: 12 23:46:06 -6.31 -4.22 -514.377705 2 1 +5.0270 iter: 13 23:47:09 -6.71 -4.46 -514.378071 2 1 +5.0243 iter: 14 23:48:11 -7.27 -4.50 -514.377872 2 1 +5.0243 iter: 15 23:49:13 -7.71 -4.66 -514.377988 2 1 +5.0238 Converged after 15 iterations. Dipole moment: (-59.394018, -53.483499, -0.282178) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.018982) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004586) 1 O ( 0.000000, 0.000000, 0.025811) 2 O ( 0.000000, 0.000000, -0.012175) 3 O ( 0.000000, 0.000000, -0.012175) 4 O ( 0.000000, 0.000000, -0.019486) 5 O ( 0.000000, 0.000000, 0.001770) 6 O ( 0.000000, 0.000000, -0.001236) 7 O ( 0.000000, 0.000000, -0.001237) 8 O ( 0.000000, 0.000000, 0.049826) 9 O ( 0.000000, 0.000000, -0.014584) 10 O ( 0.000000, 0.000000, -0.001194) 11 O ( 0.000000, 0.000000, -0.001195) 12 O ( 0.000000, 0.000000, 0.175003) 13 O ( 0.000000, 0.000000, 0.046450) 14 O ( 0.000000, 0.000000, -0.001466) 15 O ( 0.000000, 0.000000, 0.024345) 16 O ( 0.000000, 0.000000, -0.012841) 17 O ( 0.000000, 0.000000, -0.012842) 18 O ( 0.000000, 0.000000, -0.005046) 19 O ( 0.000000, 0.000000, 0.006569) 20 O ( 0.000000, 0.000000, -0.001247) 21 O ( 0.000000, 0.000000, -0.001245) 22 O ( 0.000000, 0.000000, -0.016302) 23 O ( 0.000000, 0.000000, 0.068253) 24 O ( 0.000000, 0.000000, -0.000627) 25 O ( 0.000000, 0.000000, -0.000633) 26 O ( 0.000000, 0.000000, 0.044816) 27 O ( 0.000000, 0.000000, 0.054280) 28 O ( 0.000000, 0.000000, 0.054402) 29 O ( 0.000000, 0.000000, -0.006088) 30 O ( 0.000000, 0.000000, 0.023573) 31 O ( 0.000000, 0.000000, -0.014229) 32 O ( 0.000000, 0.000000, -0.014230) 33 O ( 0.000000, 0.000000, -0.006472) 34 O ( 0.000000, 0.000000, 0.001924) 35 O ( 0.000000, 0.000000, -0.000796) 36 O ( 0.000000, 0.000000, -0.000794) 37 O ( 0.000000, 0.000000, 0.032722) 38 O ( 0.000000, 0.000000, 0.055008) 39 O ( 0.000000, 0.000000, -0.000796) 40 O ( 0.000000, 0.000000, -0.000800) 41 O ( 0.000000, 0.000000, -0.117580) 42 O ( 0.000000, 0.000000, 0.034622) 43 O ( 0.000000, 0.000000, 0.034707) 44 O ( 0.000000, 0.000000, 0.140494) 45 O ( 0.000000, 0.000000, 0.140475) 46 O ( 0.000000, 0.000000, 0.141583) 47 Ru ( 0.000000, 0.000000, -0.209671) 48 Ru ( 0.000000, 0.000000, 0.581367) 49 Ru ( 0.000000, 0.000000, -0.081328) 50 Ru ( 0.000000, 0.000000, 0.074298) 51 Ru ( 0.000000, 0.000000, -0.180343) 52 Ru ( 0.000000, 0.000000, -0.046770) 53 Ru ( 0.000000, 0.000000, -0.005202) 54 Ru ( 0.000000, 0.000000, 0.678704) 55 Ru ( 0.000000, 0.000000, -0.163927) 56 Ru ( 0.000000, 0.000000, 0.584075) 57 Ru ( 0.000000, 0.000000, -0.084220) 58 Ru ( 0.000000, 0.000000, 0.025284) 59 Ru ( 0.000000, 0.000000, -0.086103) 60 Ru ( 0.000000, 0.000000, -0.065191) 61 Ru ( 0.000000, 0.000000, -0.569407) 62 Ru ( 0.000000, 0.000000, -0.224368) 63 Ru ( 0.000000, 0.000000, 0.584564) 64 Ru ( 0.000000, 0.000000, -0.079637) 65 Ru ( 0.000000, 0.000000, 0.043207) 66 Ru ( 0.000000, 0.000000, 0.082691) 67 Ru ( 0.000000, 0.000000, -0.117648) 68 O ( 0.000000, 0.000000, -0.011728) 69 Ni ( 0.000000, 0.000000, 0.976038) 70 Ni ( 0.000000, 0.000000, 1.230756) 71 O ( 0.000000, 0.000000, 0.046574) 72 Ni ( 0.000000, 0.000000, 0.787823) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.767353 Potential: -535.277184 External: +0.000000 XC: -383.960400 Entropy (-ST): -1.592429 Local: +23.888457 -------------------------- Free energy: -515.174203 Extrapolated: -514.377988 Dipole-layer corrected work functions: 5.648605, 6.504708 eV Spin contamination: 2.544033 electrons Fermi level: -6.07666 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24429 0.28081 -6.03037 0.12877 0 338 -6.18014 0.24595 -5.94853 0.07245 0 339 -6.15900 0.23166 -5.94513 0.07054 0 340 -6.13206 0.21169 -5.92610 0.06053 1 337 -6.22992 0.27413 -5.99364 0.10120 1 338 -6.19889 0.25749 -5.94999 0.07328 1 339 -6.16582 0.23641 -5.91236 0.05402 1 340 -6.14922 0.22461 -5.87159 0.03800 No gap Forces in eV/Ang: 0 O 0.00003 0.00091 -0.34467 1 O 0.00003 0.00790 0.41481 2 O -0.47186 -0.00378 -0.66836 3 O 0.47184 -0.00378 -0.66835 4 O -0.00009 0.00491 0.03670 5 O 0.00025 0.02512 0.48763 6 O -0.01238 0.01054 -0.07267 7 O 0.01237 0.01055 -0.07262 8 O 0.00450 -0.05407 0.06535 9 O 0.00107 0.00235 0.00398 10 O -0.01329 0.00938 -0.01567 11 O 0.01213 0.00959 -0.01658 12 O -0.00093 0.00513 -0.03484 13 O -0.03288 0.04049 0.02392 14 O 0.00000 0.00080 -0.31808 15 O -0.00000 0.01113 0.40126 16 O -0.47198 0.00160 -0.66717 17 O 0.47198 0.00159 -0.66716 18 O -0.00014 0.02803 0.01972 19 O 0.00036 -0.02265 0.33531 20 O -0.05596 0.00134 -0.05517 21 O 0.05591 0.00135 -0.05521 22 O -0.00040 0.01316 -0.00211 23 O -0.00004 -0.02042 -0.00111 24 O -0.00596 0.01583 0.02464 25 O 0.00524 0.01537 0.02579 26 O -0.00090 0.04512 -0.01470 27 O -0.06527 -0.03626 -0.01177 28 O 0.06411 -0.03746 -0.01292 29 O 0.00001 -0.00138 -0.35622 30 O 0.00002 -0.00944 0.39069 31 O -0.46175 0.00210 -0.67179 32 O 0.46175 0.00211 -0.67180 33 O 0.00004 -0.01183 0.02750 34 O 0.00033 -0.00396 0.64166 35 O -0.01267 -0.01747 -0.07415 36 O 0.01264 -0.01750 -0.07419 37 O 0.00079 0.03948 0.06530 38 O 0.00005 0.03610 -0.02568 39 O 0.01465 0.00061 0.01248 40 O -0.01495 -0.00007 0.01245 41 O 0.00006 -0.04465 -0.03743 42 O 0.01267 -0.00474 0.02831 43 O -0.01555 -0.00286 0.03553 44 O 0.00002 -0.00046 1.52406 45 O -0.00000 0.00008 1.51860 46 O 0.00000 0.00297 1.51357 47 Ru 0.00002 -0.00010 1.65031 48 Ru 0.00001 0.00568 -2.46754 49 Ru -0.00002 -0.02350 0.12823 50 Ru -0.00014 0.04420 -0.31806 51 Ru -0.00011 0.00322 -0.00724 52 Ru -0.00062 -0.02877 -0.06721 53 Ru -0.00050 0.04371 0.08067 54 Ru -0.00037 -0.04116 0.01802 55 Ru 0.00002 0.00256 1.65221 56 Ru -0.00001 0.00431 -2.44664 57 Ru -0.00000 -0.05365 0.28100 58 Ru -0.00009 -0.00221 -0.27883 59 Ru -0.00034 0.01677 -0.00197 60 Ru -0.00007 -0.00537 -0.01770 61 Ru 0.00188 0.02328 0.00629 62 Ru 0.00000 -0.00328 1.65372 63 Ru -0.00004 -0.01322 -2.46563 64 Ru -0.00005 0.04491 0.30932 65 Ru -0.00007 -0.04383 -0.32320 66 Ru -0.00027 0.00757 0.03051 67 Ru -0.00021 0.04399 -0.04537 68 O 0.00087 -0.05637 0.08067 69 Ni 0.00258 -0.04319 -0.03532 70 Ni 0.00098 -0.00587 0.01006 71 O 0.02797 0.04582 0.01932 72 Ni 0.00271 -0.00230 0.02938 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197637 -0.004299 20.147432 ( 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 -0.000914 0.091036 23.343411 ( 0.0000, 0.0000, 0.0000) 9 O 3.197738 -0.001827 22.716510 ( 0.0000, 0.0000, 0.0000) 10 O 1.244886 1.555741 21.400067 ( 0.0000, 0.0000, 0.0000) 11 O 5.150188 1.555873 21.399713 ( 0.0000, 0.0000, 0.0000) 12 O -0.000682 0.062826 25.868700 ( 0.0000, 0.0000, 0.0000) 13 O 4.402406 1.496706 24.744644 ( 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 3.197670 3.104385 20.159837 ( 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 -0.000419 3.072023 23.376032 ( 0.0000, 0.0000, 0.0000) 23 O 3.197675 3.092132 22.587560 ( 0.0000, 0.0000, 0.0000) 24 O 1.232854 4.655031 21.412130 ( 0.0000, 0.0000, 0.0000) 25 O 5.162528 4.655090 21.411952 ( 0.0000, 0.0000, 0.0000) 26 O 0.000005 3.085701 25.782310 ( 0.0000, 0.0000, 0.0000) 27 O 4.443827 4.676859 24.709608 ( 0.0000, 0.0000, 0.0000) 28 O 1.950931 4.676977 24.709795 ( 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 3.197671 6.218088 20.161115 ( 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 -0.000349 6.208271 23.392363 ( 0.0000, 0.0000, 0.0000) 38 O 3.197734 6.224951 22.579954 ( 0.0000, 0.0000, 0.0000) 39 O 1.244515 7.778917 21.421984 ( 0.0000, 0.0000, 0.0000) 40 O 5.150743 7.778865 21.421814 ( 0.0000, 0.0000, 0.0000) 41 O -0.000636 6.108388 25.966414 ( 0.0000, 0.0000, 0.0000) 42 O 4.414056 7.767271 24.736586 ( 0.0000, 0.0000, 0.0000) 43 O 1.980507 7.766358 24.735319 ( 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 -0.000185 0.004657 21.436158 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197562 1.513545 21.451890 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196781 -0.062419 25.065819 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000423 1.498315 24.719112 ( 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 -0.000085 3.101771 21.440374 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197694 4.657312 21.411637 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000407 4.755394 24.797806 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000030 6.217843 21.453845 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197616 7.809608 21.454887 ( 0.0000, 0.0000, 0.0000) 68 O 3.191691 -0.023076 26.739739 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197349 6.204479 24.527192 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197292 3.104120 24.552228 ( 0.0000, 0.0000, 2.8000) 71 O 1.991805 1.496348 24.742645 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000529 7.805618 24.691704 ( 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 23:51:38 -2.74 +inf -514.384732 3 1 +5.0420 iter: 2 23:52:40 -3.49 -3.23 -514.455188 3 1 +4.7585 iter: 3 23:53:42 -3.81 -2.80 -514.466506 3 1 +5.3306 iter: 4 23:54:43 -4.07 -2.58 -514.382733 3 1 +5.0805 iter: 5 23:55:45 -4.67 -3.43 -514.386789 3 1 +5.0050 iter: 6 23:56:46 -5.21 -3.48 -514.382874 2 1 +5.0236 iter: 7 23:57:48 -5.59 -3.79 -514.381886 2 1 +5.0479 iter: 8 23:58:49 -5.87 -3.74 -514.383129 2 1 +5.0341 iter: 9 23:59:50 -5.58 -3.93 -514.383548 2 1 +5.0154 iter: 10 00:00:51 -5.76 -3.89 -514.382036 2 1 +5.0496 iter: 11 00:01:52 -5.92 -3.89 -514.382871 2 1 +5.0365 iter: 12 00:02:53 -6.52 -4.32 -514.382713 2 1 +5.0355 iter: 13 00:03:55 -6.88 -4.46 -514.382686 2 1 +5.0359 iter: 14 00:04:56 -7.33 -4.56 -514.382745 2 1 +5.0375 iter: 15 00:05:57 -7.39 -4.58 -514.382571 2 1 +5.0387 iter: 16 00:06:56 -7.14 -4.58 -514.383657 2 1 +5.0235 iter: 17 00:07:55 -6.93 -4.07 -514.382737 2 1 +5.0354 iter: 18 00:08:55 -7.17 -4.69 -514.382736 2 1 +5.0386 iter: 19 00:09:54 -7.57 -4.73 -514.382881 2 1 +5.0374 Converged after 19 iterations. Dipole moment: (-59.407605, -53.410977, -0.280089) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.035468) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004605) 1 O ( 0.000000, 0.000000, 0.025784) 2 O ( 0.000000, 0.000000, -0.012351) 3 O ( 0.000000, 0.000000, -0.012352) 4 O ( 0.000000, 0.000000, -0.019577) 5 O ( 0.000000, 0.000000, 0.001615) 6 O ( 0.000000, 0.000000, -0.001291) 7 O ( 0.000000, 0.000000, -0.001293) 8 O ( 0.000000, 0.000000, 0.053308) 9 O ( 0.000000, 0.000000, -0.015215) 10 O ( 0.000000, 0.000000, -0.001326) 11 O ( 0.000000, 0.000000, -0.001326) 12 O ( 0.000000, 0.000000, 0.176231) 13 O ( 0.000000, 0.000000, 0.045953) 14 O ( 0.000000, 0.000000, -0.001463) 15 O ( 0.000000, 0.000000, 0.024327) 16 O ( 0.000000, 0.000000, -0.013034) 17 O ( 0.000000, 0.000000, -0.013035) 18 O ( 0.000000, 0.000000, -0.005114) 19 O ( 0.000000, 0.000000, 0.006714) 20 O ( 0.000000, 0.000000, -0.001258) 21 O ( 0.000000, 0.000000, -0.001257) 22 O ( 0.000000, 0.000000, -0.016903) 23 O ( 0.000000, 0.000000, 0.068496) 24 O ( 0.000000, 0.000000, -0.000605) 25 O ( 0.000000, 0.000000, -0.000613) 26 O ( 0.000000, 0.000000, 0.043500) 27 O ( 0.000000, 0.000000, 0.054818) 28 O ( 0.000000, 0.000000, 0.054856) 29 O ( 0.000000, 0.000000, -0.006089) 30 O ( 0.000000, 0.000000, 0.023518) 31 O ( 0.000000, 0.000000, -0.014455) 32 O ( 0.000000, 0.000000, -0.014456) 33 O ( 0.000000, 0.000000, -0.006488) 34 O ( 0.000000, 0.000000, 0.002016) 35 O ( 0.000000, 0.000000, -0.000838) 36 O ( 0.000000, 0.000000, -0.000837) 37 O ( 0.000000, 0.000000, 0.033509) 38 O ( 0.000000, 0.000000, 0.055226) 39 O ( 0.000000, 0.000000, -0.000714) 40 O ( 0.000000, 0.000000, -0.000717) 41 O ( 0.000000, 0.000000, -0.117591) 42 O ( 0.000000, 0.000000, 0.035147) 43 O ( 0.000000, 0.000000, 0.035215) 44 O ( 0.000000, 0.000000, 0.141361) 45 O ( 0.000000, 0.000000, 0.141290) 46 O ( 0.000000, 0.000000, 0.142461) 47 Ru ( 0.000000, 0.000000, -0.212401) 48 Ru ( 0.000000, 0.000000, 0.583754) 49 Ru ( 0.000000, 0.000000, -0.081136) 50 Ru ( 0.000000, 0.000000, 0.074877) 51 Ru ( 0.000000, 0.000000, -0.179436) 52 Ru ( 0.000000, 0.000000, -0.048999) 53 Ru ( 0.000000, 0.000000, -0.005365) 54 Ru ( 0.000000, 0.000000, 0.679002) 55 Ru ( 0.000000, 0.000000, -0.165222) 56 Ru ( 0.000000, 0.000000, 0.586900) 57 Ru ( 0.000000, 0.000000, -0.084925) 58 Ru ( 0.000000, 0.000000, 0.025684) 59 Ru ( 0.000000, 0.000000, -0.089870) 60 Ru ( 0.000000, 0.000000, -0.064910) 61 Ru ( 0.000000, 0.000000, -0.570974) 62 Ru ( 0.000000, 0.000000, -0.227444) 63 Ru ( 0.000000, 0.000000, 0.587165) 64 Ru ( 0.000000, 0.000000, -0.080328) 65 Ru ( 0.000000, 0.000000, 0.043647) 66 Ru ( 0.000000, 0.000000, 0.087919) 67 Ru ( 0.000000, 0.000000, -0.122640) 68 O ( 0.000000, 0.000000, -0.012342) 69 Ni ( 0.000000, 0.000000, 0.978229) 70 Ni ( 0.000000, 0.000000, 1.228916) 71 O ( 0.000000, 0.000000, 0.046106) 72 Ni ( 0.000000, 0.000000, 0.807429) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.667122 Potential: -535.190607 External: +0.000000 XC: -383.948246 Entropy (-ST): -1.588714 Local: +23.883209 -------------------------- Free energy: -515.177238 Extrapolated: -514.382881 Dipole-layer corrected work functions: 5.648512, 6.498277 eV Spin contamination: 2.567192 electrons Fermi level: -6.07339 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.24074 0.28068 -6.02626 0.12810 0 338 -6.17486 0.24464 -5.94574 0.07271 0 339 -6.15520 0.23127 -5.94153 0.07035 0 340 -6.12930 0.21208 -5.92318 0.06070 1 337 -6.22647 0.27404 -5.98983 0.10082 1 338 -6.19466 0.25692 -5.94600 0.07286 1 339 -6.16482 0.23796 -5.90718 0.05316 1 340 -6.14902 0.22685 -5.86684 0.03750 No gap Forces in eV/Ang: 0 O 0.00002 0.00163 -0.34542 1 O 0.00003 0.00815 0.41623 2 O -0.47226 -0.00369 -0.66835 3 O 0.47225 -0.00369 -0.66834 4 O -0.00007 0.00612 0.00107 5 O 0.00013 0.02225 0.48696 6 O -0.01330 0.00999 -0.07133 7 O 0.01327 0.01001 -0.07131 8 O 0.00401 -0.04147 0.03800 9 O 0.00067 0.00502 -0.01847 10 O -0.00955 0.00363 -0.01975 11 O 0.00865 0.00352 -0.02041 12 O -0.00030 -0.01157 -0.00844 13 O -0.02377 0.03006 0.03246 14 O -0.00001 0.00036 -0.31851 15 O -0.00001 0.01074 0.40176 16 O -0.47243 0.00162 -0.66730 17 O 0.47243 0.00162 -0.66729 18 O -0.00026 0.02526 -0.00174 19 O 0.00034 -0.01619 0.32934 20 O -0.05560 0.00177 -0.05558 21 O 0.05554 0.00179 -0.05563 22 O -0.00086 0.01529 -0.02930 23 O -0.00004 -0.02208 -0.00529 24 O 0.00023 0.01351 0.03053 25 O -0.00081 0.01329 0.03122 26 O -0.00107 0.05120 -0.01056 27 O -0.00219 -0.02898 0.01414 28 O 0.00041 -0.02927 0.01397 29 O 0.00000 -0.00033 -0.35626 30 O 0.00001 -0.00931 0.39157 31 O -0.46201 0.00204 -0.67171 32 O 0.46202 0.00204 -0.67172 33 O -0.00008 -0.00998 -0.00214 34 O 0.00027 0.00009 0.64628 35 O -0.01287 -0.01728 -0.07428 36 O 0.01284 -0.01733 -0.07433 37 O 0.00139 0.02220 0.04437 38 O 0.00005 0.02764 -0.04006 39 O 0.00368 0.00611 0.00784 40 O -0.00393 0.00552 0.00790 41 O -0.00047 -0.01811 0.01865 42 O 0.00969 0.01660 0.02140 43 O -0.01746 0.01749 0.02115 44 O 0.00002 -0.00055 1.52364 45 O -0.00000 0.00003 1.51791 46 O 0.00000 0.00316 1.51273 47 Ru 0.00001 0.00031 1.64927 48 Ru 0.00000 0.00567 -2.46527 49 Ru -0.00001 -0.02432 0.11815 50 Ru -0.00010 0.04726 -0.31892 51 Ru 0.00014 0.00652 0.00786 52 Ru -0.00050 -0.00174 -0.01251 53 Ru -0.00241 0.01169 0.05335 54 Ru -0.00064 0.04356 -0.00840 55 Ru 0.00002 0.00247 1.65119 56 Ru -0.00001 0.00407 -2.44459 57 Ru 0.00004 -0.04917 0.27860 58 Ru -0.00004 -0.00075 -0.27632 59 Ru -0.00051 0.00958 0.02668 60 Ru -0.00006 -0.00669 0.01348 61 Ru 0.00131 -0.05856 -0.04225 62 Ru -0.00000 -0.00362 1.65262 63 Ru -0.00004 -0.01308 -2.46338 64 Ru -0.00001 0.04171 0.30884 65 Ru -0.00001 -0.04997 -0.32131 66 Ru -0.00040 0.01172 0.03750 67 Ru -0.00008 0.03660 0.00820 68 O 0.01794 -0.05821 0.06859 69 Ni 0.00112 -0.06171 -0.03404 70 Ni 0.00019 0.01543 -0.00309 71 O 0.01949 0.03409 0.03056 72 Ni 0.00160 -0.02785 0.01018 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197622 -0.004668 20.148687 ( 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 -0.000602 0.094319 23.345042 ( 0.0000, 0.0000, 0.0000) 9 O 3.197803 -0.001831 22.714559 ( 0.0000, 0.0000, 0.0000) 10 O 1.244820 1.557279 21.396983 ( 0.0000, 0.0000, 0.0000) 11 O 5.150149 1.557409 21.396557 ( 0.0000, 0.0000, 0.0000) 12 O -0.000864 0.062491 25.871068 ( 0.0000, 0.0000, 0.0000) 13 O 4.399730 1.496737 24.747788 ( 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 3.197662 3.105513 20.159998 ( 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 -0.000443 3.069875 23.376031 ( 0.0000, 0.0000, 0.0000) 23 O 3.197659 3.089964 22.585919 ( 0.0000, 0.0000, 0.0000) 24 O 1.232347 4.656039 21.412467 ( 0.0000, 0.0000, 0.0000) 25 O 5.162989 4.656069 21.412383 ( 0.0000, 0.0000, 0.0000) 26 O 0.000030 3.085742 25.781027 ( 0.0000, 0.0000, 0.0000) 27 O 4.441023 4.675786 24.701617 ( 0.0000, 0.0000, 0.0000) 28 O 1.953701 4.675878 24.701903 ( 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 3.197678 6.217759 20.161631 ( 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 -0.000306 6.211612 23.396310 ( 0.0000, 0.0000, 0.0000) 38 O 3.197751 6.227462 22.579277 ( 0.0000, 0.0000, 0.0000) 39 O 1.244833 7.779720 21.422520 ( 0.0000, 0.0000, 0.0000) 40 O 5.150404 7.779664 21.422356 ( 0.0000, 0.0000, 0.0000) 41 O -0.000613 6.100001 25.972025 ( 0.0000, 0.0000, 0.0000) 42 O 4.414209 7.768382 24.741922 ( 0.0000, 0.0000, 0.0000) 43 O 1.980327 7.767516 24.740791 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000193 0.006196 21.435032 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197515 1.512229 21.449915 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196743 -0.060710 25.076893 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000349 1.496067 24.719093 ( 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 -0.000124 3.102643 21.440168 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197684 4.657228 21.411090 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000301 4.754873 24.798729 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000045 6.218577 21.455561 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197600 7.811123 21.454072 ( 0.0000, 0.0000, 0.0000) 68 O 3.191483 -0.028307 26.750788 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197519 6.206348 24.523532 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197353 3.102844 24.550654 ( 0.0000, 0.0000, 2.8000) 71 O 1.994319 1.496521 24.745537 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000347 7.807407 24.697353 ( 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 00:12:22 -2.65 +inf -514.407049 3 1 +5.1987 iter: 2 00:13:22 -2.88 -2.84 -516.922856 3 1 +3.3296 iter: 3 00:14:22 -2.88 -1.93 -514.322343 3 1 +4.6472 iter: 4 00:15:21 -3.51 -3.00 -514.375258 3 1 +4.9015 iter: 5 00:16:21 -4.00 -3.35 -514.383416 3 1 +5.0121 iter: 6 00:17:18 -4.38 -3.52 -514.384386 3 1 +5.0266 iter: 7 00:18:13 -4.89 -3.73 -514.385505 2 1 +5.0193 iter: 8 00:19:12 -5.13 -3.73 -514.384247 2 1 +5.1029 iter: 9 00:20:12 -5.32 -3.31 -514.386138 3 1 +5.0540 iter: 10 00:21:11 -5.54 -3.88 -514.384868 3 1 +5.0424 iter: 11 00:22:11 -5.69 -3.99 -514.385022 2 1 +5.0524 iter: 12 00:23:10 -6.00 -3.92 -514.384560 2 1 +5.0595 iter: 13 00:24:09 -6.22 -3.90 -514.385295 2 1 +5.0450 iter: 14 00:25:09 -6.64 -4.35 -514.385055 2 1 +5.0480 iter: 15 00:26:08 -6.76 -4.26 -514.385614 2 1 +5.0428 iter: 16 00:27:08 -7.30 -4.53 -514.385284 2 1 +5.0439 iter: 17 00:28:07 -7.50 -4.54 -514.385494 2 1 +5.0446 Converged after 17 iterations. Dipole moment: (-59.426266, -53.226768, -0.278395) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.039097) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004554) 1 O ( 0.000000, 0.000000, 0.025818) 2 O ( 0.000000, 0.000000, -0.012246) 3 O ( 0.000000, 0.000000, -0.012246) 4 O ( 0.000000, 0.000000, -0.019708) 5 O ( 0.000000, 0.000000, 0.001514) 6 O ( 0.000000, 0.000000, -0.001325) 7 O ( 0.000000, 0.000000, -0.001329) 8 O ( 0.000000, 0.000000, 0.056028) 9 O ( 0.000000, 0.000000, -0.015780) 10 O ( 0.000000, 0.000000, -0.001455) 11 O ( 0.000000, 0.000000, -0.001455) 12 O ( 0.000000, 0.000000, 0.175375) 13 O ( 0.000000, 0.000000, 0.045257) 14 O ( 0.000000, 0.000000, -0.001440) 15 O ( 0.000000, 0.000000, 0.024345) 16 O ( 0.000000, 0.000000, -0.012938) 17 O ( 0.000000, 0.000000, -0.012938) 18 O ( 0.000000, 0.000000, -0.005263) 19 O ( 0.000000, 0.000000, 0.006690) 20 O ( 0.000000, 0.000000, -0.001250) 21 O ( 0.000000, 0.000000, -0.001249) 22 O ( 0.000000, 0.000000, -0.016843) 23 O ( 0.000000, 0.000000, 0.068382) 24 O ( 0.000000, 0.000000, -0.000581) 25 O ( 0.000000, 0.000000, -0.000590) 26 O ( 0.000000, 0.000000, 0.041701) 27 O ( 0.000000, 0.000000, 0.055083) 28 O ( 0.000000, 0.000000, 0.055021) 29 O ( 0.000000, 0.000000, -0.006010) 30 O ( 0.000000, 0.000000, 0.023512) 31 O ( 0.000000, 0.000000, -0.014370) 32 O ( 0.000000, 0.000000, -0.014370) 33 O ( 0.000000, 0.000000, -0.006511) 34 O ( 0.000000, 0.000000, 0.002047) 35 O ( 0.000000, 0.000000, -0.000858) 36 O ( 0.000000, 0.000000, -0.000857) 37 O ( 0.000000, 0.000000, 0.033887) 38 O ( 0.000000, 0.000000, 0.054892) 39 O ( 0.000000, 0.000000, -0.000661) 40 O ( 0.000000, 0.000000, -0.000664) 41 O ( 0.000000, 0.000000, -0.115829) 42 O ( 0.000000, 0.000000, 0.035554) 43 O ( 0.000000, 0.000000, 0.035597) 44 O ( 0.000000, 0.000000, 0.140414) 45 O ( 0.000000, 0.000000, 0.140391) 46 O ( 0.000000, 0.000000, 0.141585) 47 Ru ( 0.000000, 0.000000, -0.211786) 48 Ru ( 0.000000, 0.000000, 0.580925) 49 Ru ( 0.000000, 0.000000, -0.079993) 50 Ru ( 0.000000, 0.000000, 0.074874) 51 Ru ( 0.000000, 0.000000, -0.178316) 52 Ru ( 0.000000, 0.000000, -0.051780) 53 Ru ( 0.000000, 0.000000, -0.005384) 54 Ru ( 0.000000, 0.000000, 0.676082) 55 Ru ( 0.000000, 0.000000, -0.164157) 56 Ru ( 0.000000, 0.000000, 0.584941) 57 Ru ( 0.000000, 0.000000, -0.084750) 58 Ru ( 0.000000, 0.000000, 0.025788) 59 Ru ( 0.000000, 0.000000, -0.092476) 60 Ru ( 0.000000, 0.000000, -0.065457) 61 Ru ( 0.000000, 0.000000, -0.569771) 62 Ru ( 0.000000, 0.000000, -0.227040) 63 Ru ( 0.000000, 0.000000, 0.584500) 64 Ru ( 0.000000, 0.000000, -0.080324) 65 Ru ( 0.000000, 0.000000, 0.043763) 66 Ru ( 0.000000, 0.000000, 0.091657) 67 Ru ( 0.000000, 0.000000, -0.127688) 68 O ( 0.000000, 0.000000, -0.012834) 69 Ni ( 0.000000, 0.000000, 0.980885) 70 Ni ( 0.000000, 0.000000, 1.225950) 71 O ( 0.000000, 0.000000, 0.045419) 72 Ni ( 0.000000, 0.000000, 0.822210) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.611369 Potential: -535.165647 External: +0.000000 XC: -383.918042 Entropy (-ST): -1.586324 Local: +23.879988 -------------------------- Free energy: -515.178656 Extrapolated: -514.385494 Dipole-layer corrected work functions: 5.649023, 6.493650 eV Spin contamination: 2.573245 electrons Fermi level: -6.07134 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23825 0.28049 -6.02406 0.12799 0 338 -6.17099 0.24346 -5.94443 0.07314 0 339 -6.15232 0.23069 -5.93953 0.07038 0 340 -6.12776 0.21247 -5.92166 0.06097 1 337 -6.22436 0.27402 -5.98747 0.10061 1 338 -6.19207 0.25661 -5.94374 0.07275 1 339 -6.16572 0.23995 -5.90385 0.05259 1 340 -6.14848 0.22794 -5.86412 0.03728 No gap Forces in eV/Ang: 0 O 0.00001 0.00205 -0.34495 1 O 0.00003 0.00838 0.41426 2 O -0.47244 -0.00352 -0.66856 3 O 0.47242 -0.00353 -0.66855 4 O -0.00005 0.01026 -0.06416 5 O -0.00003 0.01789 0.47523 6 O -0.01558 0.00898 -0.06698 7 O 0.01554 0.00902 -0.06696 8 O 0.00147 -0.07567 -0.01471 9 O 0.00006 0.00904 0.01314 10 O 0.00049 -0.00630 -0.00895 11 O -0.00021 -0.00744 -0.00895 12 O 0.00009 0.00982 0.01178 13 O 0.02019 0.01534 0.04165 14 O -0.00001 0.00061 -0.31840 15 O -0.00002 0.01031 0.40103 16 O -0.47258 0.00162 -0.66748 17 O 0.47259 0.00161 -0.66747 18 O -0.00043 0.00782 -0.02130 19 O 0.00029 -0.00614 0.31882 20 O -0.05473 0.00225 -0.05651 21 O 0.05469 0.00228 -0.05663 22 O -0.00134 0.03006 -0.03947 23 O -0.00002 -0.01560 -0.01020 24 O 0.00924 0.00881 0.03776 25 O -0.00943 0.00916 0.03729 26 O -0.00171 0.04480 -0.01612 27 O 0.05567 -0.01614 0.03964 28 O -0.05654 -0.01529 0.03891 29 O -0.00000 0.00055 -0.35754 30 O -0.00000 -0.00903 0.39082 31 O -0.46210 0.00195 -0.67184 32 O 0.46212 0.00195 -0.67185 33 O -0.00021 0.00183 -0.02516 34 O 0.00012 0.00577 0.65690 35 O -0.01394 -0.01651 -0.07061 36 O 0.01391 -0.01659 -0.07069 37 O 0.00070 -0.00082 0.02262 38 O -0.00044 0.01105 -0.07641 39 O -0.01753 0.00988 0.00710 40 O 0.01754 0.00964 0.00738 41 O -0.00031 0.01148 0.02776 42 O -0.00669 0.04035 0.02219 43 O -0.00216 0.03835 0.01241 44 O 0.00002 -0.00057 1.52337 45 O -0.00000 -0.00021 1.51738 46 O 0.00000 0.00345 1.51207 47 Ru 0.00001 0.00050 1.64938 48 Ru -0.00000 0.00556 -2.46676 49 Ru -0.00001 -0.02545 0.11870 50 Ru -0.00004 0.04936 -0.32199 51 Ru -0.00013 -0.01005 0.04227 52 Ru -0.00033 0.04434 0.01560 53 Ru -0.00251 -0.02462 0.04354 54 Ru -0.00290 0.09298 0.01341 55 Ru 0.00001 0.00252 1.65122 56 Ru -0.00001 0.00419 -2.44591 57 Ru 0.00007 -0.04558 0.27716 58 Ru -0.00000 -0.00085 -0.27346 59 Ru -0.00061 0.01254 0.03500 60 Ru -0.00029 0.00787 0.02915 61 Ru -0.00047 -0.09263 -0.07037 62 Ru -0.00001 -0.00388 1.65297 63 Ru -0.00005 -0.01326 -2.46495 64 Ru 0.00003 0.03962 0.31303 65 Ru 0.00006 -0.05487 -0.31641 66 Ru -0.00036 0.02947 0.04160 67 Ru 0.00002 -0.00619 0.03359 68 O 0.03050 -0.02791 0.04251 69 Ni -0.00145 -0.06367 -0.01383 70 Ni -0.00042 0.02985 -0.00017 71 O -0.02003 0.01674 0.04402 72 Ni -0.00104 -0.05043 -0.00636 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197621 -0.004379 20.148352 ( 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 -0.000526 0.092145 23.345787 ( 0.0000, 0.0000, 0.0000) 9 O 3.197817 -0.001573 22.714684 ( 0.0000, 0.0000, 0.0000) 10 O 1.244594 1.557273 21.396782 ( 0.0000, 0.0000, 0.0000) 11 O 5.150366 1.557391 21.396345 ( 0.0000, 0.0000, 0.0000) 12 O -0.000862 0.062460 25.870622 ( 0.0000, 0.0000, 0.0000) 13 O 4.399552 1.497917 24.748558 ( 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 3.197654 3.106004 20.159938 ( 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 -0.000469 3.070494 23.375579 ( 0.0000, 0.0000, 0.0000) 23 O 3.197660 3.089428 22.585731 ( 0.0000, 0.0000, 0.0000) 24 O 1.232405 4.656370 21.413398 ( 0.0000, 0.0000, 0.0000) 25 O 5.162920 4.656400 21.413320 ( 0.0000, 0.0000, 0.0000) 26 O -0.000010 3.087244 25.780599 ( 0.0000, 0.0000, 0.0000) 27 O 4.440423 4.674890 24.702257 ( 0.0000, 0.0000, 0.0000) 28 O 1.954256 4.674980 24.702528 ( 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 3.197675 6.217638 20.161536 ( 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 -0.000284 6.211936 23.397364 ( 0.0000, 0.0000, 0.0000) 38 O 3.197746 6.228151 22.578098 ( 0.0000, 0.0000, 0.0000) 39 O 1.244856 7.779865 21.422739 ( 0.0000, 0.0000, 0.0000) 40 O 5.150377 7.779793 21.422578 ( 0.0000, 0.0000, 0.0000) 41 O -0.000607 6.099771 25.971698 ( 0.0000, 0.0000, 0.0000) 42 O 4.413877 7.768660 24.742440 ( 0.0000, 0.0000, 0.0000) 43 O 1.980460 7.767796 24.741228 ( 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 -0.000195 0.006036 21.435600 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197505 1.512513 21.449538 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196685 -0.060655 25.078316 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000393 1.496975 24.719214 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000137 3.103000 21.440558 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197680 4.657303 21.411386 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000281 4.753902 24.797858 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000053 6.219094 21.456602 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197598 7.811605 21.454051 ( 0.0000, 0.0000, 0.0000) 68 O 3.191996 -0.029266 26.752001 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197532 6.204932 24.522744 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197358 3.103145 24.550920 ( 0.0000, 0.0000, 2.8000) 71 O 1.994418 1.497800 24.746279 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000327 7.806722 24.697413 ( 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 00:30:36 -3.87 +inf -514.473368 3 1 +4.6603 iter: 2 00:31:36 -2.75 -2.68 -521.692700 2 1 +4.5715 iter: 3 00:32:36 -2.74 -1.65 -514.333391 3 1 +4.9603 iter: 4 00:33:36 -3.32 -3.01 -514.387851 3 1 +4.9149 iter: 5 00:34:36 -3.74 -3.28 -514.390745 2 1 +4.9441 iter: 6 00:35:36 -4.23 -3.43 -514.385044 3 1 +5.0376 iter: 7 00:36:36 -4.84 -3.71 -514.385830 2 1 +5.0581 iter: 8 00:37:35 -5.17 -3.74 -514.385926 2 1 +5.0402 iter: 9 00:38:35 -5.74 -4.11 -514.385630 2 1 +5.0466 iter: 10 00:39:35 -6.01 -4.01 -514.386105 2 1 +5.0422 iter: 11 00:40:35 -6.46 -4.33 -514.386439 2 1 +5.0381 iter: 12 00:41:31 -6.84 -4.39 -514.386187 2 1 +5.0363 iter: 13 00:42:28 -6.83 -4.44 -514.386709 2 1 +5.0303 iter: 14 00:43:28 -6.61 -4.23 -514.385487 2 1 +5.0548 iter: 15 00:44:27 -6.44 -3.93 -514.386604 2 1 +5.0385 iter: 16 00:45:27 -7.14 -4.50 -514.386286 2 1 +5.0397 iter: 17 00:46:26 -7.62 -4.95 -514.386353 2 1 +5.0403 Converged after 17 iterations. Dipole moment: (-59.426539, -53.093794, -0.278867) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.038156) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004544) 1 O ( 0.000000, 0.000000, 0.025783) 2 O ( 0.000000, 0.000000, -0.012287) 3 O ( 0.000000, 0.000000, -0.012287) 4 O ( 0.000000, 0.000000, -0.019732) 5 O ( 0.000000, 0.000000, 0.001457) 6 O ( 0.000000, 0.000000, -0.001328) 7 O ( 0.000000, 0.000000, -0.001331) 8 O ( 0.000000, 0.000000, 0.056611) 9 O ( 0.000000, 0.000000, -0.015996) 10 O ( 0.000000, 0.000000, -0.001509) 11 O ( 0.000000, 0.000000, -0.001511) 12 O ( 0.000000, 0.000000, 0.176374) 13 O ( 0.000000, 0.000000, 0.045120) 14 O ( 0.000000, 0.000000, -0.001407) 15 O ( 0.000000, 0.000000, 0.024316) 16 O ( 0.000000, 0.000000, -0.012985) 17 O ( 0.000000, 0.000000, -0.012986) 18 O ( 0.000000, 0.000000, -0.005269) 19 O ( 0.000000, 0.000000, 0.006718) 20 O ( 0.000000, 0.000000, -0.001240) 21 O ( 0.000000, 0.000000, -0.001239) 22 O ( 0.000000, 0.000000, -0.017002) 23 O ( 0.000000, 0.000000, 0.068520) 24 O ( 0.000000, 0.000000, -0.000545) 25 O ( 0.000000, 0.000000, -0.000554) 26 O ( 0.000000, 0.000000, 0.040973) 27 O ( 0.000000, 0.000000, 0.055360) 28 O ( 0.000000, 0.000000, 0.055245) 29 O ( 0.000000, 0.000000, -0.005986) 30 O ( 0.000000, 0.000000, 0.023466) 31 O ( 0.000000, 0.000000, -0.014428) 32 O ( 0.000000, 0.000000, -0.014429) 33 O ( 0.000000, 0.000000, -0.006465) 34 O ( 0.000000, 0.000000, 0.002026) 35 O ( 0.000000, 0.000000, -0.000851) 36 O ( 0.000000, 0.000000, -0.000851) 37 O ( 0.000000, 0.000000, 0.034310) 38 O ( 0.000000, 0.000000, 0.054814) 39 O ( 0.000000, 0.000000, -0.000612) 40 O ( 0.000000, 0.000000, -0.000616) 41 O ( 0.000000, 0.000000, -0.116804) 42 O ( 0.000000, 0.000000, 0.035608) 43 O ( 0.000000, 0.000000, 0.035632) 44 O ( 0.000000, 0.000000, 0.140698) 45 O ( 0.000000, 0.000000, 0.140638) 46 O ( 0.000000, 0.000000, 0.141871) 47 Ru ( 0.000000, 0.000000, -0.212410) 48 Ru ( 0.000000, 0.000000, 0.581582) 49 Ru ( 0.000000, 0.000000, -0.079593) 50 Ru ( 0.000000, 0.000000, 0.074948) 51 Ru ( 0.000000, 0.000000, -0.177383) 52 Ru ( 0.000000, 0.000000, -0.052060) 53 Ru ( 0.000000, 0.000000, -0.005406) 54 Ru ( 0.000000, 0.000000, 0.676858) 55 Ru ( 0.000000, 0.000000, -0.164270) 56 Ru ( 0.000000, 0.000000, 0.585958) 57 Ru ( 0.000000, 0.000000, -0.084773) 58 Ru ( 0.000000, 0.000000, 0.025862) 59 Ru ( 0.000000, 0.000000, -0.094083) 60 Ru ( 0.000000, 0.000000, -0.064997) 61 Ru ( 0.000000, 0.000000, -0.570454) 62 Ru ( 0.000000, 0.000000, -0.227861) 63 Ru ( 0.000000, 0.000000, 0.585376) 64 Ru ( 0.000000, 0.000000, -0.080526) 65 Ru ( 0.000000, 0.000000, 0.043818) 66 Ru ( 0.000000, 0.000000, 0.093964) 67 Ru ( 0.000000, 0.000000, -0.130325) 68 O ( 0.000000, 0.000000, -0.012968) 69 Ni ( 0.000000, 0.000000, 0.981301) 70 Ni ( 0.000000, 0.000000, 1.222025) 71 O ( 0.000000, 0.000000, 0.045270) 72 Ni ( 0.000000, 0.000000, 0.827356) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.527286 Potential: -535.088893 External: +0.000000 XC: -383.908262 Entropy (-ST): -1.586874 Local: +23.876953 -------------------------- Free energy: -515.179790 Extrapolated: -514.386353 Dipole-layer corrected work functions: 5.648204, 6.494261 eV Spin contamination: 2.580050 electrons Fermi level: -6.07123 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23739 0.28015 -6.02368 0.12777 0 338 -6.16988 0.24280 -5.94417 0.07305 0 339 -6.15215 0.23065 -5.93969 0.07053 0 340 -6.12683 0.21184 -5.92152 0.06095 1 337 -6.22419 0.27398 -5.98749 0.10070 1 338 -6.19214 0.25671 -5.94405 0.07298 1 339 -6.16547 0.23986 -5.90452 0.05293 1 340 -6.14817 0.22779 -5.86452 0.03744 No gap Forces in eV/Ang: 0 O 0.00001 0.00209 -0.34468 1 O 0.00003 0.00837 0.41328 2 O -0.47283 -0.00359 -0.66793 3 O 0.47282 -0.00359 -0.66792 4 O -0.00006 0.00886 -0.05560 5 O -0.00008 0.01778 0.48034 6 O -0.01527 0.00975 -0.06772 7 O 0.01523 0.00979 -0.06772 8 O 0.00093 -0.03949 -0.00677 9 O -0.00022 0.01009 -0.00586 10 O -0.00081 -0.00640 -0.00569 11 O 0.00090 -0.00746 -0.00574 12 O 0.00042 0.01044 0.00265 13 O 0.01538 0.00933 0.04502 14 O -0.00002 0.00074 -0.31800 15 O -0.00001 0.01014 0.40032 16 O -0.47310 0.00168 -0.66679 17 O 0.47310 0.00168 -0.66678 18 O -0.00038 0.00661 -0.01681 19 O 0.00026 -0.00367 0.32394 20 O -0.05434 0.00241 -0.05706 21 O 0.05429 0.00244 -0.05719 22 O -0.00147 0.02319 -0.03113 23 O 0.00002 -0.00968 -0.00138 24 O 0.00699 0.00794 0.03163 25 O -0.00729 0.00829 0.03114 26 O -0.00152 0.03494 -0.00792 27 O 0.05435 -0.01319 0.02874 28 O -0.05496 -0.01254 0.02830 29 O -0.00001 0.00082 -0.35674 30 O -0.00000 -0.00887 0.39000 31 O -0.46254 0.00196 -0.67125 32 O 0.46255 0.00197 -0.67126 33 O -0.00023 0.00203 -0.02323 34 O 0.00011 0.00498 0.66009 35 O -0.01379 -0.01693 -0.07120 36 O 0.01376 -0.01699 -0.07129 37 O 0.00012 -0.00366 0.01609 38 O -0.00025 0.00840 -0.04271 39 O -0.01450 0.01011 0.00605 40 O 0.01452 0.01004 0.00634 41 O -0.00039 -0.01153 0.01737 42 O -0.01229 0.02846 0.02273 43 O 0.00336 0.02802 0.01265 44 O 0.00001 -0.00064 1.52636 45 O -0.00000 -0.00017 1.52022 46 O 0.00000 0.00338 1.51484 47 Ru 0.00001 0.00046 1.65115 48 Ru -0.00000 0.00552 -2.46430 49 Ru -0.00001 -0.02532 0.11217 50 Ru -0.00003 0.04897 -0.31827 51 Ru 0.00017 0.00021 0.02650 52 Ru 0.00002 0.02302 0.02181 53 Ru -0.00272 -0.01460 0.02965 54 Ru -0.00219 0.05410 -0.00182 55 Ru 0.00001 0.00257 1.65302 56 Ru -0.00001 0.00439 -2.44381 57 Ru 0.00006 -0.04366 0.27706 58 Ru 0.00001 0.00080 -0.26948 59 Ru -0.00048 0.00525 0.01639 60 Ru -0.00021 0.00572 0.01178 61 Ru -0.00064 -0.05343 -0.04160 62 Ru -0.00001 -0.00385 1.65473 63 Ru -0.00005 -0.01343 -2.46279 64 Ru 0.00002 0.03827 0.31353 65 Ru 0.00008 -0.05630 -0.31330 66 Ru -0.00013 0.01733 0.02695 67 Ru 0.00012 0.01078 0.02947 68 O 0.02650 -0.02310 0.05816 69 Ni -0.00193 -0.04093 -0.01522 70 Ni -0.00065 0.02013 -0.00418 71 O -0.01584 0.00877 0.04859 72 Ni -0.00195 -0.03712 -0.00069 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197599 -0.003633 20.146057 ( 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 0.000083 0.088103 23.349139 ( 0.0000, 0.0000, 0.0000) 9 O 3.197916 -0.000419 22.713066 ( 0.0000, 0.0000, 0.0000) 10 O 1.243943 1.558647 21.392488 ( 0.0000, 0.0000, 0.0000) 11 O 5.150882 1.558670 21.391938 ( 0.0000, 0.0000, 0.0000) 12 O -0.001046 0.063206 25.872047 ( 0.0000, 0.0000, 0.0000) 13 O 4.396975 1.501171 24.756529 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197604 3.108957 20.159286 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000637 3.071041 23.372727 ( 0.0000, 0.0000, 0.0000) 23 O 3.197643 3.085292 22.583690 ( 0.0000, 0.0000, 0.0000) 24 O 1.232351 4.658801 21.417892 ( 0.0000, 0.0000, 0.0000) 25 O 5.162879 4.658818 21.417910 ( 0.0000, 0.0000, 0.0000) 26 O -0.000165 3.092810 25.777778 ( 0.0000, 0.0000, 0.0000) 27 O 4.438740 4.670726 24.696148 ( 0.0000, 0.0000, 0.0000) 28 O 1.955724 4.670818 24.696451 ( 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 3.197664 6.217036 20.160923 ( 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 -0.000177 6.216377 23.405580 ( 0.0000, 0.0000, 0.0000) 38 O 3.197737 6.233042 22.571936 ( 0.0000, 0.0000, 0.0000) 39 O 1.244485 7.781687 21.424309 ( 0.0000, 0.0000, 0.0000) 40 O 5.150715 7.781569 21.424179 ( 0.0000, 0.0000, 0.0000) 41 O -0.000580 6.087970 25.977498 ( 0.0000, 0.0000, 0.0000) 42 O 4.412643 7.772378 24.751219 ( 0.0000, 0.0000, 0.0000) 43 O 1.980670 7.771566 24.749424 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000199 0.007632 21.436933 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197422 1.512680 21.446636 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196362 -0.059199 25.097059 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000541 1.498584 24.720161 ( 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 -0.000242 3.105265 21.441877 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197645 4.657581 21.411620 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000143 4.749270 24.794903 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000097 6.222098 21.462554 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197581 7.815383 21.454005 ( 0.0000, 0.0000, 0.0000) 68 O 3.194464 -0.038860 26.770705 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197659 6.201035 24.516071 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197408 3.103688 24.549490 ( 0.0000, 0.0000, 2.8000) 71 O 1.996590 1.501456 24.754102 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000175 7.804825 24.704311 ( 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 00:48:52 -2.21 +inf -514.432796 3 1 +5.2429 iter: 2 00:49:52 -2.62 -2.76 -518.171828 3 1 +3.3411 iter: 3 00:50:51 -2.70 -1.83 -514.296341 3 1 +4.5359 iter: 4 00:51:52 -3.37 -3.07 -514.375247 3 1 +4.8522 iter: 5 00:52:51 -3.80 -3.20 -514.388103 3 1 +5.0161 iter: 6 00:53:50 -4.15 -3.26 -514.387843 3 1 +5.0202 iter: 7 00:54:50 -4.69 -3.53 -514.389572 2 1 +5.0050 iter: 8 00:55:50 -4.89 -3.51 -514.388494 3 1 +5.1152 iter: 9 00:56:50 -5.14 -3.18 -514.388938 2 1 +5.0668 iter: 10 00:57:49 -5.31 -3.63 -514.387532 3 1 +5.0651 iter: 11 00:58:49 -5.23 -3.65 -514.388493 2 1 +5.0830 iter: 12 00:59:49 -5.65 -3.59 -514.387719 3 1 +5.0756 iter: 13 01:00:48 -5.75 -3.70 -514.389023 2 1 +5.0495 iter: 14 01:01:47 -6.22 -4.17 -514.388663 2 1 +5.0549 iter: 15 01:02:47 -6.39 -4.06 -514.389252 2 1 +5.0483 iter: 16 01:03:46 -6.90 -4.36 -514.389221 2 1 +5.0464 iter: 17 01:04:46 -7.04 -4.41 -514.389197 2 1 +5.0469 iter: 18 01:05:44 -6.93 -4.49 -514.389641 2 1 +5.0450 iter: 19 01:06:40 -6.85 -4.44 -514.389167 2 1 +5.0506 iter: 20 01:07:38 -7.34 -4.56 -514.389385 2 1 +5.0489 iter: 21 01:08:38 -7.65 -4.65 -514.389231 2 1 +5.0541 Converged after 21 iterations. Dipole moment: (-59.436105, -52.447781, -0.277391) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.045701) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004472) 1 O ( 0.000000, 0.000000, 0.025923) 2 O ( 0.000000, 0.000000, -0.012188) 3 O ( 0.000000, 0.000000, -0.012188) 4 O ( 0.000000, 0.000000, -0.020227) 5 O ( 0.000000, 0.000000, 0.001569) 6 O ( 0.000000, 0.000000, -0.001323) 7 O ( 0.000000, 0.000000, -0.001327) 8 O ( 0.000000, 0.000000, 0.057580) 9 O ( 0.000000, 0.000000, -0.016761) 10 O ( 0.000000, 0.000000, -0.001649) 11 O ( 0.000000, 0.000000, -0.001670) 12 O ( 0.000000, 0.000000, 0.177566) 13 O ( 0.000000, 0.000000, 0.044420) 14 O ( 0.000000, 0.000000, -0.001347) 15 O ( 0.000000, 0.000000, 0.024392) 16 O ( 0.000000, 0.000000, -0.012891) 17 O ( 0.000000, 0.000000, -0.012891) 18 O ( 0.000000, 0.000000, -0.005538) 19 O ( 0.000000, 0.000000, 0.006659) 20 O ( 0.000000, 0.000000, -0.001198) 21 O ( 0.000000, 0.000000, -0.001197) 22 O ( 0.000000, 0.000000, -0.016600) 23 O ( 0.000000, 0.000000, 0.068688) 24 O ( 0.000000, 0.000000, -0.000431) 25 O ( 0.000000, 0.000000, -0.000440) 26 O ( 0.000000, 0.000000, 0.038876) 27 O ( 0.000000, 0.000000, 0.056639) 28 O ( 0.000000, 0.000000, 0.056343) 29 O ( 0.000000, 0.000000, -0.005850) 30 O ( 0.000000, 0.000000, 0.023488) 31 O ( 0.000000, 0.000000, -0.014343) 32 O ( 0.000000, 0.000000, -0.014343) 33 O ( 0.000000, 0.000000, -0.006381) 34 O ( 0.000000, 0.000000, 0.001996) 35 O ( 0.000000, 0.000000, -0.000804) 36 O ( 0.000000, 0.000000, -0.000805) 37 O ( 0.000000, 0.000000, 0.034672) 38 O ( 0.000000, 0.000000, 0.053350) 39 O ( 0.000000, 0.000000, -0.000513) 40 O ( 0.000000, 0.000000, -0.000517) 41 O ( 0.000000, 0.000000, -0.118914) 42 O ( 0.000000, 0.000000, 0.035779) 43 O ( 0.000000, 0.000000, 0.035713) 44 O ( 0.000000, 0.000000, 0.140531) 45 O ( 0.000000, 0.000000, 0.140470) 46 O ( 0.000000, 0.000000, 0.141779) 47 Ru ( 0.000000, 0.000000, -0.211034) 48 Ru ( 0.000000, 0.000000, 0.580140) 49 Ru ( 0.000000, 0.000000, -0.077774) 50 Ru ( 0.000000, 0.000000, 0.074863) 51 Ru ( 0.000000, 0.000000, -0.176928) 52 Ru ( 0.000000, 0.000000, -0.052657) 53 Ru ( 0.000000, 0.000000, -0.003810) 54 Ru ( 0.000000, 0.000000, 0.685898) 55 Ru ( 0.000000, 0.000000, -0.162764) 56 Ru ( 0.000000, 0.000000, 0.585023) 57 Ru ( 0.000000, 0.000000, -0.084159) 58 Ru ( 0.000000, 0.000000, 0.025694) 59 Ru ( 0.000000, 0.000000, -0.096171) 60 Ru ( 0.000000, 0.000000, -0.065926) 61 Ru ( 0.000000, 0.000000, -0.575167) 62 Ru ( 0.000000, 0.000000, -0.226509) 63 Ru ( 0.000000, 0.000000, 0.584341) 64 Ru ( 0.000000, 0.000000, -0.080411) 65 Ru ( 0.000000, 0.000000, 0.043647) 66 Ru ( 0.000000, 0.000000, 0.097267) 67 Ru ( 0.000000, 0.000000, -0.138444) 68 O ( 0.000000, 0.000000, -0.012792) 69 Ni ( 0.000000, 0.000000, 0.990088) 70 Ni ( 0.000000, 0.000000, 1.213701) 71 O ( 0.000000, 0.000000, 0.044468) 72 Ni ( 0.000000, 0.000000, 0.833451) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.389524 Potential: -534.998857 External: +0.000000 XC: -383.857807 Entropy (-ST): -1.586021 Local: +23.870919 -------------------------- Free energy: -515.182242 Extrapolated: -514.389231 Dipole-layer corrected work functions: 5.649821, 6.491400 eV Spin contamination: 2.593458 electrons Fermi level: -6.07061 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23420 0.27899 -6.02312 0.12782 0 338 -6.16804 0.24199 -5.94341 0.07297 0 339 -6.15040 0.22984 -5.93799 0.06993 0 340 -6.12657 0.21212 -5.92156 0.06128 1 337 -6.22385 0.27412 -5.98658 0.10049 1 338 -6.19288 0.25751 -5.94269 0.07256 1 339 -6.16739 0.24156 -5.90489 0.05338 1 340 -6.14844 0.22844 -5.86470 0.03771 No gap Forces in eV/Ang: 0 O -0.00001 0.00195 -0.34609 1 O 0.00002 0.00873 0.41205 2 O -0.47248 -0.00340 -0.66949 3 O 0.47248 -0.00340 -0.66947 4 O -0.00029 0.00978 -0.06694 5 O -0.00042 0.01815 0.48123 6 O -0.01455 0.01203 -0.06830 7 O 0.01446 0.01208 -0.06836 8 O -0.00502 0.04719 -0.04046 9 O -0.00210 0.01679 -0.02125 10 O 0.01386 -0.00945 0.01124 11 O -0.01270 -0.01149 0.01182 12 O 0.00066 0.02430 0.00908 13 O 0.02606 -0.01248 0.05269 14 O -0.00002 0.00256 -0.32043 15 O 0.00001 0.00898 0.40171 16 O -0.47288 0.00154 -0.66819 17 O 0.47289 0.00153 -0.66818 18 O -0.00025 -0.01370 -0.00745 19 O 0.00013 0.01440 0.32726 20 O -0.05279 0.00343 -0.06234 21 O 0.05272 0.00350 -0.06259 22 O -0.00141 -0.00143 0.00866 23 O -0.00019 0.01879 0.01601 24 O 0.00666 0.00718 0.02813 25 O -0.00783 0.00799 0.02682 26 O -0.00120 -0.01608 0.01798 27 O 0.07007 -0.00485 0.00592 28 O -0.06512 -0.00448 0.00258 29 O -0.00003 0.00254 -0.35822 30 O -0.00001 -0.00798 0.39119 31 O -0.46244 0.00206 -0.67268 32 O 0.46247 0.00206 -0.67267 33 O -0.00035 0.01497 -0.01766 34 O -0.00010 0.00796 0.68197 35 O -0.01262 -0.01797 -0.07389 36 O 0.01257 -0.01805 -0.07405 37 O -0.00128 0.00099 -0.00939 38 O -0.00033 -0.00732 0.03268 39 O -0.01262 0.01472 0.00790 40 O 0.01313 0.01551 0.00798 41 O -0.00064 -0.05083 0.00056 42 O -0.05036 0.00992 0.07194 43 O 0.04803 0.01632 0.06197 44 O 0.00000 -0.00050 1.52283 45 O -0.00000 -0.00015 1.51630 46 O 0.00001 0.00298 1.51054 47 Ru 0.00000 0.00030 1.64862 48 Ru -0.00002 0.00498 -2.46855 49 Ru 0.00001 -0.02500 0.08321 50 Ru 0.00008 0.04704 -0.31329 51 Ru 0.00099 -0.01168 0.02332 52 Ru 0.00103 0.00581 0.04033 53 Ru 0.00328 -0.02320 -0.02320 54 Ru -0.00312 -0.01273 -0.00589 55 Ru 0.00001 0.00277 1.65018 56 Ru -0.00003 0.00504 -2.44802 57 Ru -0.00002 -0.03465 0.26666 58 Ru 0.00010 0.00693 -0.25909 59 Ru 0.00030 -0.00825 -0.04808 60 Ru -0.00044 0.02111 -0.03577 61 Ru -0.00315 0.03826 0.03730 62 Ru -0.00001 -0.00377 1.65239 63 Ru -0.00004 -0.01384 -2.46765 64 Ru -0.00001 0.03113 0.31378 65 Ru 0.00021 -0.06478 -0.30218 66 Ru 0.00070 -0.00078 -0.01656 67 Ru 0.00025 0.00258 -0.00186 68 O -0.00365 0.05166 0.03559 69 Ni -0.00618 0.04421 0.01352 70 Ni -0.00198 -0.01296 0.01150 71 O -0.02668 -0.01560 0.06626 72 Ni -0.00802 0.00962 -0.00264 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197578 -0.003612 20.143504 ( 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 0.000315 0.090288 23.348787 ( 0.0000, 0.0000, 0.0000) 9 O 3.197931 0.000048 22.711807 ( 0.0000, 0.0000, 0.0000) 10 O 1.244336 1.559589 21.389575 ( 0.0000, 0.0000, 0.0000) 11 O 5.150430 1.559528 21.388975 ( 0.0000, 0.0000, 0.0000) 12 O -0.001200 0.064471 25.874902 ( 0.0000, 0.0000, 0.0000) 13 O 4.396057 1.500419 24.761801 ( 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 3.197579 3.109876 20.158607 ( 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 -0.000727 3.070140 23.371277 ( 0.0000, 0.0000, 0.0000) 23 O 3.197623 3.083558 22.582648 ( 0.0000, 0.0000, 0.0000) 24 O 1.232374 4.660030 21.419776 ( 0.0000, 0.0000, 0.0000) 25 O 5.162791 4.660053 21.419831 ( 0.0000, 0.0000, 0.0000) 26 O -0.000211 3.093322 25.776720 ( 0.0000, 0.0000, 0.0000) 27 O 4.440698 4.669648 24.690058 ( 0.0000, 0.0000, 0.0000) 28 O 1.953780 4.669760 24.690358 ( 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 3.197657 6.217104 20.160275 ( 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 -0.000149 6.219173 23.409478 ( 0.0000, 0.0000, 0.0000) 38 O 3.197732 6.235025 22.569311 ( 0.0000, 0.0000, 0.0000) 39 O 1.243720 7.783046 21.425182 ( 0.0000, 0.0000, 0.0000) 40 O 5.151472 7.782940 21.425071 ( 0.0000, 0.0000, 0.0000) 41 O -0.000584 6.078699 25.983485 ( 0.0000, 0.0000, 0.0000) 42 O 4.411993 7.775473 24.758162 ( 0.0000, 0.0000, 0.0000) 43 O 1.980953 7.774749 24.755919 ( 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 -0.000191 0.008941 21.437386 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197387 1.512901 21.445680 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196310 -0.058978 25.108811 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000624 1.498652 24.721205 ( 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 -0.000292 3.106251 21.441803 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197619 4.657948 21.410964 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000132 4.747413 24.794349 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000110 6.223545 21.464829 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197573 7.816732 21.454197 ( 0.0000, 0.0000, 0.0000) 68 O 3.195265 -0.043469 26.782714 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197633 6.201363 24.513176 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197409 3.103652 24.547807 ( 0.0000, 0.0000, 2.8000) 71 O 1.997407 1.500778 24.759537 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000210 7.804549 24.709575 ( 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 01:11:06 -2.63 +inf -514.766293 3 1 +4.2029 iter: 2 01:12:06 -2.05 -2.34 -548.894437 3 1 +1.1947 iter: 3 01:13:05 -2.10 -1.37 -514.220593 3 1 +4.2593 iter: 4 01:14:04 -2.77 -2.75 -514.364276 3 1 +4.7540 iter: 5 01:15:04 -3.26 -3.13 -514.387141 3 1 +4.9523 iter: 6 01:16:05 -3.71 -3.39 -514.389356 3 1 +5.0902 iter: 7 01:17:04 -4.15 -3.22 -514.388532 3 1 +5.0976 iter: 8 01:18:04 -4.54 -3.38 -514.391463 3 1 +5.0603 iter: 9 01:19:04 -5.10 -3.74 -514.389663 2 1 +5.0790 iter: 10 01:20:04 -5.26 -3.60 -514.391831 2 1 +5.0356 iter: 11 01:21:04 -5.66 -3.67 -514.391865 2 1 +5.0379 iter: 12 01:22:03 -5.94 -3.81 -514.391478 2 1 +5.0459 iter: 13 01:23:03 -5.85 -3.98 -514.391968 2 1 +5.0368 iter: 14 01:24:03 -5.97 -3.79 -514.391166 2 1 +5.0530 iter: 15 01:25:03 -6.41 -4.24 -514.390927 2 1 +5.0645 iter: 16 01:26:02 -7.00 -4.50 -514.391215 2 1 +5.0649 iter: 17 01:27:02 -7.12 -4.51 -514.390962 2 1 +5.0718 iter: 18 01:28:02 -7.27 -4.43 -514.391484 2 1 +5.0683 iter: 19 01:29:02 -7.23 -4.59 -514.391525 2 1 +5.0716 iter: 20 01:29:58 -7.17 -4.82 -514.391731 2 1 +5.0725 iter: 21 01:30:55 -7.46 -4.82 -514.391785 2 1 +5.0751 Converged after 21 iterations. Dipole moment: (-59.426874, -52.315703, -0.277238) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.066145) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004410) 1 O ( 0.000000, 0.000000, 0.025976) 2 O ( 0.000000, 0.000000, -0.012075) 3 O ( 0.000000, 0.000000, -0.012075) 4 O ( 0.000000, 0.000000, -0.020717) 5 O ( 0.000000, 0.000000, 0.001609) 6 O ( 0.000000, 0.000000, -0.001291) 7 O ( 0.000000, 0.000000, -0.001294) 8 O ( 0.000000, 0.000000, 0.058688) 9 O ( 0.000000, 0.000000, -0.017529) 10 O ( 0.000000, 0.000000, -0.001733) 11 O ( 0.000000, 0.000000, -0.001763) 12 O ( 0.000000, 0.000000, 0.178763) 13 O ( 0.000000, 0.000000, 0.044101) 14 O ( 0.000000, 0.000000, -0.001325) 15 O ( 0.000000, 0.000000, 0.024377) 16 O ( 0.000000, 0.000000, -0.012780) 17 O ( 0.000000, 0.000000, -0.012780) 18 O ( 0.000000, 0.000000, -0.005640) 19 O ( 0.000000, 0.000000, 0.006656) 20 O ( 0.000000, 0.000000, -0.001171) 21 O ( 0.000000, 0.000000, -0.001169) 22 O ( 0.000000, 0.000000, -0.016585) 23 O ( 0.000000, 0.000000, 0.068807) 24 O ( 0.000000, 0.000000, -0.000381) 25 O ( 0.000000, 0.000000, -0.000391) 26 O ( 0.000000, 0.000000, 0.037904) 27 O ( 0.000000, 0.000000, 0.057389) 28 O ( 0.000000, 0.000000, 0.057056) 29 O ( 0.000000, 0.000000, -0.005777) 30 O ( 0.000000, 0.000000, 0.023445) 31 O ( 0.000000, 0.000000, -0.014219) 32 O ( 0.000000, 0.000000, -0.014218) 33 O ( 0.000000, 0.000000, -0.006337) 34 O ( 0.000000, 0.000000, 0.001930) 35 O ( 0.000000, 0.000000, -0.000738) 36 O ( 0.000000, 0.000000, -0.000739) 37 O ( 0.000000, 0.000000, 0.035371) 38 O ( 0.000000, 0.000000, 0.052554) 39 O ( 0.000000, 0.000000, -0.000425) 40 O ( 0.000000, 0.000000, -0.000432) 41 O ( 0.000000, 0.000000, -0.118309) 42 O ( 0.000000, 0.000000, 0.036252) 43 O ( 0.000000, 0.000000, 0.036147) 44 O ( 0.000000, 0.000000, 0.140265) 45 O ( 0.000000, 0.000000, 0.140135) 46 O ( 0.000000, 0.000000, 0.141500) 47 Ru ( 0.000000, 0.000000, -0.209104) 48 Ru ( 0.000000, 0.000000, 0.578528) 49 Ru ( 0.000000, 0.000000, -0.076109) 50 Ru ( 0.000000, 0.000000, 0.074814) 51 Ru ( 0.000000, 0.000000, -0.176410) 52 Ru ( 0.000000, 0.000000, -0.052202) 53 Ru ( 0.000000, 0.000000, -0.003027) 54 Ru ( 0.000000, 0.000000, 0.690418) 55 Ru ( 0.000000, 0.000000, -0.161112) 56 Ru ( 0.000000, 0.000000, 0.583370) 57 Ru ( 0.000000, 0.000000, -0.083709) 58 Ru ( 0.000000, 0.000000, 0.025647) 59 Ru ( 0.000000, 0.000000, -0.099064) 60 Ru ( 0.000000, 0.000000, -0.065459) 61 Ru ( 0.000000, 0.000000, -0.575788) 62 Ru ( 0.000000, 0.000000, -0.224491) 63 Ru ( 0.000000, 0.000000, 0.582948) 64 Ru ( 0.000000, 0.000000, -0.080183) 65 Ru ( 0.000000, 0.000000, 0.043371) 66 Ru ( 0.000000, 0.000000, 0.101024) 67 Ru ( 0.000000, 0.000000, -0.146340) 68 O ( 0.000000, 0.000000, -0.012515) 69 Ni ( 0.000000, 0.000000, 1.000328) 70 Ni ( 0.000000, 0.000000, 1.210963) 71 O ( 0.000000, 0.000000, 0.044109) 72 Ni ( 0.000000, 0.000000, 0.840655) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.591351 Potential: -535.187984 External: +0.000000 XC: -383.878039 Entropy (-ST): -1.582429 Local: +23.874101 -------------------------- Free energy: -515.183000 Extrapolated: -514.391785 Dipole-layer corrected work functions: 5.649192, 6.490310 eV Spin contamination: 2.595406 electrons Fermi level: -6.06975 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23181 0.27829 -6.02284 0.12827 0 338 -6.16854 0.24289 -5.94224 0.07280 0 339 -6.14914 0.22956 -5.93776 0.07028 0 340 -6.12819 0.21402 -5.92101 0.06144 1 337 -6.22382 0.27452 -5.98564 0.10043 1 338 -6.19201 0.25751 -5.94187 0.07259 1 339 -6.16812 0.24261 -5.90071 0.05191 1 340 -6.14750 0.22838 -5.86203 0.03711 No gap Forces in eV/Ang: 0 O -0.00001 0.00203 -0.34510 1 O 0.00003 0.00883 0.41049 2 O -0.47124 -0.00324 -0.66930 3 O 0.47123 -0.00324 -0.66928 4 O -0.00034 0.01237 -0.04397 5 O -0.00050 0.01551 0.47996 6 O -0.01366 0.01378 -0.06870 7 O 0.01356 0.01383 -0.06879 8 O -0.00866 0.05817 -0.02088 9 O -0.00226 0.02151 -0.01087 10 O 0.01688 -0.01434 0.02681 11 O -0.01474 -0.01683 0.02943 12 O 0.00206 0.01806 -0.00105 13 O 0.02635 -0.01872 0.03329 14 O -0.00002 0.00312 -0.31988 15 O 0.00002 0.00872 0.40160 16 O -0.47168 0.00142 -0.66785 17 O 0.47168 0.00142 -0.66783 18 O -0.00000 -0.01969 0.00301 19 O 0.00003 0.02475 0.32662 20 O -0.05161 0.00367 -0.06350 21 O 0.05154 0.00375 -0.06380 22 O -0.00113 -0.01821 0.02360 23 O -0.00004 0.03829 0.02539 24 O 0.00204 0.00878 0.02639 25 O -0.00338 0.00981 0.02474 26 O -0.00109 -0.04452 0.04023 27 O 0.07313 -0.00022 -0.01582 28 O -0.06885 -0.00107 -0.01986 29 O -0.00004 0.00339 -0.35821 30 O -0.00001 -0.00781 0.39137 31 O -0.46136 0.00210 -0.67241 32 O 0.46139 0.00210 -0.67240 33 O -0.00033 0.02323 -0.00510 34 O -0.00018 0.01114 0.69782 35 O -0.01123 -0.01918 -0.07472 36 O 0.01116 -0.01927 -0.07494 37 O -0.00191 -0.01260 -0.03681 38 O -0.00028 -0.01556 0.07965 39 O 0.00007 0.00696 0.00467 40 O 0.00050 0.00814 0.00482 41 O -0.00163 -0.01588 -0.02687 42 O -0.04036 -0.03330 0.04417 43 O 0.05910 -0.02006 0.05804 44 O -0.00000 -0.00037 1.52287 45 O -0.00000 0.00006 1.51594 46 O 0.00001 0.00264 1.51012 47 Ru -0.00000 0.00033 1.64796 48 Ru -0.00003 0.00477 -2.46720 49 Ru -0.00001 -0.02569 0.06663 50 Ru 0.00011 0.04536 -0.31225 51 Ru 0.00102 -0.00433 0.01432 52 Ru 0.00135 -0.01203 0.03051 53 Ru 0.00396 -0.00787 0.00209 54 Ru -0.00249 -0.04054 -0.01168 55 Ru 0.00001 0.00271 1.64958 56 Ru -0.00003 0.00510 -2.44573 57 Ru -0.00005 -0.03294 0.26217 58 Ru 0.00011 0.00797 -0.25398 59 Ru 0.00034 -0.01161 -0.05673 60 Ru -0.00043 0.01836 -0.04131 61 Ru -0.00356 0.06403 0.05896 62 Ru -0.00001 -0.00374 1.65218 63 Ru -0.00005 -0.01379 -2.46624 64 Ru -0.00003 0.03032 0.31189 65 Ru 0.00024 -0.06721 -0.29487 66 Ru 0.00066 -0.00953 -0.01904 67 Ru 0.00038 0.01938 -0.02657 68 O -0.00585 0.07347 -0.03272 69 Ni -0.00650 0.06175 0.01840 70 Ni -0.00210 -0.03004 0.02232 71 O -0.02624 -0.02294 0.04467 72 Ni -0.00919 0.03547 0.00244 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197565 -0.003914 20.140984 ( 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 0.000125 0.095716 23.345937 ( 0.0000, 0.0000, 0.0000) 9 O 3.197864 0.000102 22.711444 ( 0.0000, 0.0000, 0.0000) 10 O 1.245408 1.559574 21.389066 ( 0.0000, 0.0000, 0.0000) 11 O 5.149399 1.559439 21.388516 ( 0.0000, 0.0000, 0.0000) 12 O -0.001237 0.065941 25.877415 ( 0.0000, 0.0000, 0.0000) 13 O 4.397094 1.496949 24.763603 ( 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 3.197578 3.108964 20.158088 ( 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 -0.000747 3.068824 23.371026 ( 0.0000, 0.0000, 0.0000) 23 O 3.197610 3.084582 22.583110 ( 0.0000, 0.0000, 0.0000) 24 O 1.232531 4.660067 21.419647 ( 0.0000, 0.0000, 0.0000) 25 O 5.162607 4.660119 21.419662 ( 0.0000, 0.0000, 0.0000) 26 O -0.000189 3.090059 25.777750 ( 0.0000, 0.0000, 0.0000) 27 O 4.446029 4.671118 24.686869 ( 0.0000, 0.0000, 0.0000) 28 O 1.948604 4.671249 24.687099 ( 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 3.197652 6.217806 20.159671 ( 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 -0.000200 6.219341 23.408492 ( 0.0000, 0.0000, 0.0000) 38 O 3.197727 6.233981 22.570333 ( 0.0000, 0.0000, 0.0000) 39 O 1.242873 7.783607 21.425296 ( 0.0000, 0.0000, 0.0000) 40 O 5.152336 7.783558 21.425191 ( 0.0000, 0.0000, 0.0000) 41 O -0.000635 6.075108 25.986824 ( 0.0000, 0.0000, 0.0000) 42 O 4.411961 7.776831 24.761090 ( 0.0000, 0.0000, 0.0000) 43 O 1.981386 7.776315 24.758839 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000170 0.009659 21.437341 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197409 1.513122 21.446672 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196453 -0.059793 25.111395 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000666 1.497917 24.721946 ( 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 -0.000289 3.105913 21.440741 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197606 4.658278 21.409801 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000245 4.748150 24.795481 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000096 6.223370 21.463826 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197581 7.816373 21.454484 ( 0.0000, 0.0000, 0.0000) 68 O 3.194955 -0.042439 26.784905 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197444 6.204055 24.514243 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197353 3.103394 24.546722 ( 0.0000, 0.0000, 2.8000) 71 O 1.996528 1.497083 24.761749 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000449 7.805155 24.711510 ( 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 01:33:22 -3.23 +inf -514.400218 3 1 +5.1699 iter: 2 01:34:22 -3.65 -3.25 -514.662360 3 1 +4.4377 iter: 3 01:35:21 -3.77 -2.44 -514.395506 3 1 +5.0350 iter: 4 01:36:21 -4.27 -3.13 -514.394450 3 1 +5.0887 iter: 5 01:37:21 -4.81 -3.68 -514.394482 2 1 +5.1385 iter: 6 01:38:20 -5.19 -3.52 -514.395489 2 1 +5.1149 iter: 7 01:39:19 -5.63 -3.88 -514.396290 2 1 +5.0955 iter: 8 01:40:19 -6.04 -3.86 -514.395065 2 1 +5.1125 iter: 9 01:41:18 -5.80 -3.94 -514.395405 2 1 +5.1115 iter: 10 01:42:19 -5.80 -4.28 -514.396199 2 1 +5.0990 iter: 11 01:43:18 -6.14 -4.13 -514.395177 2 1 +5.1082 iter: 12 01:44:18 -6.82 -4.45 -514.395226 2 1 +5.1136 iter: 13 01:45:18 -7.01 -4.34 -514.395537 2 1 +5.1053 iter: 14 01:46:17 -7.32 -4.35 -514.395373 2 1 +5.1097 iter: 15 01:47:17 -7.63 -4.58 -514.395379 2 1 +5.1120 Converged after 15 iterations. Dipole moment: (-59.396345, -52.666638, -0.276231) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.102032) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004452) 1 O ( 0.000000, 0.000000, 0.026084) 2 O ( 0.000000, 0.000000, -0.012181) 3 O ( 0.000000, 0.000000, -0.012182) 4 O ( 0.000000, 0.000000, -0.021204) 5 O ( 0.000000, 0.000000, 0.001666) 6 O ( 0.000000, 0.000000, -0.001262) 7 O ( 0.000000, 0.000000, -0.001264) 8 O ( 0.000000, 0.000000, 0.059087) 9 O ( 0.000000, 0.000000, -0.018021) 10 O ( 0.000000, 0.000000, -0.001740) 11 O ( 0.000000, 0.000000, -0.001770) 12 O ( 0.000000, 0.000000, 0.179849) 13 O ( 0.000000, 0.000000, 0.044491) 14 O ( 0.000000, 0.000000, -0.001346) 15 O ( 0.000000, 0.000000, 0.024418) 16 O ( 0.000000, 0.000000, -0.012904) 17 O ( 0.000000, 0.000000, -0.012904) 18 O ( 0.000000, 0.000000, -0.005653) 19 O ( 0.000000, 0.000000, 0.006765) 20 O ( 0.000000, 0.000000, -0.001183) 21 O ( 0.000000, 0.000000, -0.001181) 22 O ( 0.000000, 0.000000, -0.016984) 23 O ( 0.000000, 0.000000, 0.068900) 24 O ( 0.000000, 0.000000, -0.000412) 25 O ( 0.000000, 0.000000, -0.000423) 26 O ( 0.000000, 0.000000, 0.038628) 27 O ( 0.000000, 0.000000, 0.057874) 28 O ( 0.000000, 0.000000, 0.057644) 29 O ( 0.000000, 0.000000, -0.005863) 30 O ( 0.000000, 0.000000, 0.023485) 31 O ( 0.000000, 0.000000, -0.014351) 32 O ( 0.000000, 0.000000, -0.014350) 33 O ( 0.000000, 0.000000, -0.006425) 34 O ( 0.000000, 0.000000, 0.001871) 35 O ( 0.000000, 0.000000, -0.000702) 36 O ( 0.000000, 0.000000, -0.000702) 37 O ( 0.000000, 0.000000, 0.036204) 38 O ( 0.000000, 0.000000, 0.052741) 39 O ( 0.000000, 0.000000, -0.000366) 40 O ( 0.000000, 0.000000, -0.000375) 41 O ( 0.000000, 0.000000, -0.117355) 42 O ( 0.000000, 0.000000, 0.036869) 43 O ( 0.000000, 0.000000, 0.036779) 44 O ( 0.000000, 0.000000, 0.140985) 45 O ( 0.000000, 0.000000, 0.140809) 46 O ( 0.000000, 0.000000, 0.142191) 47 Ru ( 0.000000, 0.000000, -0.210715) 48 Ru ( 0.000000, 0.000000, 0.581400) 49 Ru ( 0.000000, 0.000000, -0.075779) 50 Ru ( 0.000000, 0.000000, 0.075343) 51 Ru ( 0.000000, 0.000000, -0.177361) 52 Ru ( 0.000000, 0.000000, -0.052183) 53 Ru ( 0.000000, 0.000000, -0.003326) 54 Ru ( 0.000000, 0.000000, 0.693610) 55 Ru ( 0.000000, 0.000000, -0.162204) 56 Ru ( 0.000000, 0.000000, 0.585928) 57 Ru ( 0.000000, 0.000000, -0.084290) 58 Ru ( 0.000000, 0.000000, 0.025948) 59 Ru ( 0.000000, 0.000000, -0.102587) 60 Ru ( 0.000000, 0.000000, -0.064313) 61 Ru ( 0.000000, 0.000000, -0.579051) 62 Ru ( 0.000000, 0.000000, -0.226332) 63 Ru ( 0.000000, 0.000000, 0.585799) 64 Ru ( 0.000000, 0.000000, -0.080586) 65 Ru ( 0.000000, 0.000000, 0.043339) 66 Ru ( 0.000000, 0.000000, 0.104979) 67 Ru ( 0.000000, 0.000000, -0.151092) 68 O ( 0.000000, 0.000000, -0.012608) 69 Ni ( 0.000000, 0.000000, 1.010453) 70 Ni ( 0.000000, 0.000000, 1.219011) 71 O ( 0.000000, 0.000000, 0.044507) 72 Ni ( 0.000000, 0.000000, 0.850234) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.034487 Potential: -535.552953 External: +0.000000 XC: -383.964935 Entropy (-ST): -1.578653 Local: +23.877349 -------------------------- Free energy: -515.184706 Extrapolated: -514.395379 Dipole-layer corrected work functions: 5.649231, 6.487293 eV Spin contamination: 2.614132 electrons Fermi level: -6.06826 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23070 0.27846 -6.02204 0.12882 0 338 -6.17243 0.24639 -5.93979 0.07225 0 339 -6.14757 0.22950 -5.93515 0.06966 0 340 -6.13161 0.21776 -5.91901 0.06118 1 337 -6.22218 0.27445 -5.98357 0.10003 1 338 -6.19050 0.25750 -5.93872 0.07165 1 339 -6.16854 0.24387 -5.89543 0.05027 1 340 -6.14620 0.22851 -5.85798 0.03627 No gap Forces in eV/Ang: 0 O -0.00001 0.00248 -0.34519 1 O 0.00005 0.00852 0.40998 2 O -0.47219 -0.00329 -0.66901 3 O 0.47219 -0.00328 -0.66900 4 O -0.00038 0.01726 0.01442 5 O -0.00029 0.01448 0.47813 6 O -0.01217 0.01544 -0.07359 7 O 0.01208 0.01547 -0.07372 8 O -0.00607 -0.00209 0.03520 9 O -0.00152 0.01621 -0.00722 10 O 0.00821 -0.01076 0.01734 11 O -0.00661 -0.01201 0.01956 12 O 0.00288 -0.00870 -0.02171 13 O 0.00367 0.00729 0.02341 14 O -0.00001 0.00215 -0.31934 15 O 0.00003 0.00916 0.40002 16 O -0.47263 0.00157 -0.66763 17 O 0.47264 0.00156 -0.66761 18 O 0.00023 -0.00394 0.01832 19 O -0.00007 0.02502 0.32206 20 O -0.05236 0.00330 -0.06252 21 O 0.05230 0.00339 -0.06280 22 O -0.00069 -0.02085 0.02060 23 O 0.00001 0.02372 0.01226 24 O -0.00211 0.00576 0.01334 25 O 0.00110 0.00650 0.01176 26 O -0.00068 -0.01458 0.02600 27 O 0.01611 -0.02239 -0.01764 28 O -0.01855 -0.02405 -0.01935 29 O -0.00003 0.00372 -0.35819 30 O -0.00000 -0.00821 0.38950 31 O -0.46218 0.00201 -0.67210 32 O 0.46221 0.00201 -0.67208 33 O -0.00022 0.01616 0.01367 34 O -0.00012 0.01317 0.69587 35 O -0.00947 -0.02104 -0.07914 36 O 0.00939 -0.02114 -0.07937 37 O -0.00144 0.00470 -0.00642 38 O -0.00016 0.00812 0.06118 39 O 0.01720 -0.00272 0.00666 40 O -0.01686 -0.00232 0.00661 41 O -0.00061 0.02618 -0.03438 42 O -0.00643 -0.05316 0.02515 43 O 0.02314 -0.04252 0.04212 44 O 0.00000 -0.00054 1.52464 45 O -0.00000 0.00066 1.51759 46 O 0.00001 0.00232 1.51189 47 Ru 0.00000 0.00023 1.64994 48 Ru -0.00003 0.00491 -2.46879 49 Ru -0.00005 -0.02550 0.04864 50 Ru 0.00006 0.04449 -0.31759 51 Ru 0.00099 0.00468 -0.01431 52 Ru 0.00096 -0.02276 -0.00645 53 Ru 0.00365 0.02352 0.01286 54 Ru -0.00019 -0.03382 -0.02733 55 Ru 0.00002 0.00256 1.65186 56 Ru -0.00003 0.00507 -2.44639 57 Ru -0.00005 -0.03603 0.25839 58 Ru 0.00006 0.00736 -0.25858 59 Ru 0.00006 -0.00795 -0.02979 60 Ru -0.00034 0.00559 -0.02392 61 Ru -0.00086 0.02482 0.03964 62 Ru -0.00001 -0.00357 1.65399 63 Ru -0.00006 -0.01378 -2.46764 64 Ru -0.00004 0.03319 0.30482 65 Ru 0.00017 -0.06607 -0.29818 66 Ru 0.00000 -0.01087 -0.00771 67 Ru 0.00039 0.03411 -0.04212 68 O -0.00320 0.07095 -0.02496 69 Ni -0.00290 0.01788 0.00692 70 Ni -0.00143 -0.02545 0.03383 71 O -0.00723 0.00683 0.02833 72 Ni -0.00420 0.04051 0.00503 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197561 -0.003669 20.141175 ( 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 -0.000068 0.095992 23.345902 ( 0.0000, 0.0000, 0.0000) 9 O 3.197820 0.000275 22.711554 ( 0.0000, 0.0000, 0.0000) 10 O 1.245649 1.559141 21.390010 ( 0.0000, 0.0000, 0.0000) 11 O 5.149208 1.558992 21.389512 ( 0.0000, 0.0000, 0.0000) 12 O -0.001161 0.065763 25.876840 ( 0.0000, 0.0000, 0.0000) 13 O 4.397651 1.496707 24.763055 ( 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 3.197587 3.108476 20.158393 ( 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 -0.000742 3.068575 23.371660 ( 0.0000, 0.0000, 0.0000) 23 O 3.197612 3.085555 22.583613 ( 0.0000, 0.0000, 0.0000) 24 O 1.232559 4.659851 21.419432 ( 0.0000, 0.0000, 0.0000) 25 O 5.162573 4.659920 21.419403 ( 0.0000, 0.0000, 0.0000) 26 O -0.000188 3.089223 25.778568 ( 0.0000, 0.0000, 0.0000) 27 O 4.446831 4.671261 24.687813 ( 0.0000, 0.0000, 0.0000) 28 O 1.947804 4.671369 24.687996 ( 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 3.197649 6.218181 20.159857 ( 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 -0.000239 6.218766 23.407261 ( 0.0000, 0.0000, 0.0000) 38 O 3.197723 6.233428 22.572006 ( 0.0000, 0.0000, 0.0000) 39 O 1.243126 7.783358 21.425219 ( 0.0000, 0.0000, 0.0000) 40 O 5.152095 7.783322 21.425111 ( 0.0000, 0.0000, 0.0000) 41 O -0.000651 6.077319 25.985399 ( 0.0000, 0.0000, 0.0000) 42 O 4.411873 7.775578 24.760424 ( 0.0000, 0.0000, 0.0000) 43 O 1.981833 7.775232 24.758458 ( 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 -0.000151 0.009375 21.437158 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197438 1.512907 21.447161 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196559 -0.059764 25.108669 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000668 1.497477 24.721377 ( 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 -0.000273 3.105476 21.440075 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197604 4.658422 21.409404 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000288 4.748980 24.796369 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000088 6.222853 21.462930 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197590 7.816345 21.453917 ( 0.0000, 0.0000, 0.0000) 68 O 3.194628 -0.039816 26.781945 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197357 6.204731 24.515327 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197316 3.102980 24.547562 ( 0.0000, 0.0000, 2.8000) 71 O 1.995967 1.496777 24.761347 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000563 7.805908 24.710428 ( 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 01:49:45 -3.60 +inf -514.639411 3 1 +4.4341 iter: 2 01:50:45 -2.26 -2.45 -537.282867 3 1 +2.2538 iter: 3 01:51:45 -2.29 -1.43 -514.210377 3 1 +4.5004 iter: 4 01:52:45 -2.89 -3.09 -514.411850 3 1 +4.6819 iter: 5 01:53:45 -3.41 -2.88 -514.391841 3 1 +4.9783 iter: 6 01:54:45 -3.84 -3.51 -514.394116 3 1 +5.0922 iter: 7 01:55:45 -4.32 -3.47 -514.398321 3 1 +5.1258 iter: 8 01:56:45 -4.62 -3.46 -514.396379 3 1 +5.0952 iter: 9 01:57:45 -5.17 -4.00 -514.394853 2 1 +5.1238 iter: 10 01:58:45 -5.55 -3.69 -514.395301 2 1 +5.1228 iter: 11 01:59:43 -5.92 -3.90 -514.395948 2 1 +5.1098 iter: 12 02:00:38 -6.22 -4.14 -514.396387 2 1 +5.0957 iter: 13 02:01:38 -6.57 -4.16 -514.396567 2 1 +5.0950 iter: 14 02:02:37 -6.52 -4.19 -514.395214 2 1 +5.1202 iter: 15 02:03:37 -6.26 -3.94 -514.396670 2 1 +5.0997 iter: 16 02:04:37 -6.74 -4.15 -514.396079 2 1 +5.1030 iter: 17 02:05:36 -7.18 -4.65 -514.395967 1 1 +5.1073 iter: 18 02:06:36 -7.57 -4.86 -514.396018 2 1 +5.1098 Converged after 18 iterations. Dipole moment: (-59.383780, -52.921324, -0.276458) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.101318) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004445) 1 O ( 0.000000, 0.000000, 0.026052) 2 O ( 0.000000, 0.000000, -0.012108) 3 O ( 0.000000, 0.000000, -0.012108) 4 O ( 0.000000, 0.000000, -0.021348) 5 O ( 0.000000, 0.000000, 0.001615) 6 O ( 0.000000, 0.000000, -0.001246) 7 O ( 0.000000, 0.000000, -0.001248) 8 O ( 0.000000, 0.000000, 0.058964) 9 O ( 0.000000, 0.000000, -0.018133) 10 O ( 0.000000, 0.000000, -0.001762) 11 O ( 0.000000, 0.000000, -0.001787) 12 O ( 0.000000, 0.000000, 0.178121) 13 O ( 0.000000, 0.000000, 0.044476) 14 O ( 0.000000, 0.000000, -0.001324) 15 O ( 0.000000, 0.000000, 0.024347) 16 O ( 0.000000, 0.000000, -0.012833) 17 O ( 0.000000, 0.000000, -0.012833) 18 O ( 0.000000, 0.000000, -0.005612) 19 O ( 0.000000, 0.000000, 0.006735) 20 O ( 0.000000, 0.000000, -0.001193) 21 O ( 0.000000, 0.000000, -0.001191) 22 O ( 0.000000, 0.000000, -0.017183) 23 O ( 0.000000, 0.000000, 0.068919) 24 O ( 0.000000, 0.000000, -0.000446) 25 O ( 0.000000, 0.000000, -0.000457) 26 O ( 0.000000, 0.000000, 0.039157) 27 O ( 0.000000, 0.000000, 0.057256) 28 O ( 0.000000, 0.000000, 0.057115) 29 O ( 0.000000, 0.000000, -0.005865) 30 O ( 0.000000, 0.000000, 0.023429) 31 O ( 0.000000, 0.000000, -0.014278) 32 O ( 0.000000, 0.000000, -0.014277) 33 O ( 0.000000, 0.000000, -0.006478) 34 O ( 0.000000, 0.000000, 0.001801) 35 O ( 0.000000, 0.000000, -0.000694) 36 O ( 0.000000, 0.000000, -0.000694) 37 O ( 0.000000, 0.000000, 0.036660) 38 O ( 0.000000, 0.000000, 0.053168) 39 O ( 0.000000, 0.000000, -0.000375) 40 O ( 0.000000, 0.000000, -0.000385) 41 O ( 0.000000, 0.000000, -0.115410) 42 O ( 0.000000, 0.000000, 0.037131) 43 O ( 0.000000, 0.000000, 0.037050) 44 O ( 0.000000, 0.000000, 0.140495) 45 O ( 0.000000, 0.000000, 0.140294) 46 O ( 0.000000, 0.000000, 0.141653) 47 Ru ( 0.000000, 0.000000, -0.210046) 48 Ru ( 0.000000, 0.000000, 0.579858) 49 Ru ( 0.000000, 0.000000, -0.075249) 50 Ru ( 0.000000, 0.000000, 0.075409) 51 Ru ( 0.000000, 0.000000, -0.176997) 52 Ru ( 0.000000, 0.000000, -0.053050) 53 Ru ( 0.000000, 0.000000, -0.004092) 54 Ru ( 0.000000, 0.000000, 0.685874) 55 Ru ( 0.000000, 0.000000, -0.161460) 56 Ru ( 0.000000, 0.000000, 0.584073) 57 Ru ( 0.000000, 0.000000, -0.084624) 58 Ru ( 0.000000, 0.000000, 0.026040) 59 Ru ( 0.000000, 0.000000, -0.104616) 60 Ru ( 0.000000, 0.000000, -0.062737) 61 Ru ( 0.000000, 0.000000, -0.575276) 62 Ru ( 0.000000, 0.000000, -0.225647) 63 Ru ( 0.000000, 0.000000, 0.584104) 64 Ru ( 0.000000, 0.000000, -0.080595) 65 Ru ( 0.000000, 0.000000, 0.042986) 66 Ru ( 0.000000, 0.000000, 0.106930) 67 Ru ( 0.000000, 0.000000, -0.153389) 68 O ( 0.000000, 0.000000, -0.012673) 69 Ni ( 0.000000, 0.000000, 1.013400) 70 Ni ( 0.000000, 0.000000, 1.222345) 71 O ( 0.000000, 0.000000, 0.044514) 72 Ni ( 0.000000, 0.000000, 0.852901) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.052803 Potential: -535.560965 External: +0.000000 XC: -383.975263 Entropy (-ST): -1.578788 Local: +23.876800 -------------------------- Free energy: -515.185412 Extrapolated: -514.396018 Dipole-layer corrected work functions: 5.648812, 6.487561 eV Spin contamination: 2.608904 electrons Fermi level: -6.06819 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23125 0.27875 -6.02182 0.12871 0 338 -6.17316 0.24691 -5.93987 0.07234 0 339 -6.14773 0.22966 -5.93575 0.07003 0 340 -6.13176 0.21793 -5.91879 0.06111 1 337 -6.22212 0.27446 -5.98347 0.10001 1 338 -6.18999 0.25724 -5.93918 0.07195 1 339 -6.16824 0.24372 -5.89457 0.04993 1 340 -6.14586 0.22832 -5.85730 0.03608 No gap Forces in eV/Ang: 0 O -0.00001 0.00268 -0.34520 1 O 0.00005 0.00821 0.40744 2 O -0.47297 -0.00335 -0.66880 3 O 0.47296 -0.00335 -0.66879 4 O -0.00025 0.01434 0.00847 5 O -0.00016 0.01404 0.47799 6 O -0.01217 0.01518 -0.07241 7 O 0.01209 0.01522 -0.07253 8 O -0.00382 -0.00886 0.02329 9 O -0.00112 0.01032 -0.00092 10 O 0.00300 -0.00747 0.01059 11 O -0.00188 -0.00822 0.01186 12 O 0.00199 -0.01022 -0.01443 13 O 0.00352 0.01002 0.01745 14 O -0.00001 0.00174 -0.31948 15 O 0.00003 0.00928 0.39765 16 O -0.47332 0.00148 -0.66743 17 O 0.47332 0.00148 -0.66741 18 O 0.00021 -0.00135 0.01143 19 O -0.00004 0.02143 0.32050 20 O -0.05287 0.00321 -0.06110 21 O 0.05282 0.00329 -0.06133 22 O -0.00098 -0.01701 0.00852 23 O 0.00007 0.01251 0.00916 24 O -0.00132 0.00227 0.00922 25 O 0.00062 0.00284 0.00779 26 O -0.00081 -0.00538 0.01721 27 O 0.01908 -0.01952 -0.01824 28 O -0.02285 -0.02075 -0.01933 29 O -0.00002 0.00344 -0.35777 30 O 0.00001 -0.00844 0.38699 31 O -0.46286 0.00213 -0.67193 32 O 0.46289 0.00213 -0.67192 33 O -0.00018 0.01094 0.00987 34 O -0.00004 0.01319 0.69251 35 O -0.00973 -0.02033 -0.07771 36 O 0.00964 -0.02043 -0.07793 37 O -0.00112 0.00221 0.00249 38 O -0.00039 0.01428 0.02770 39 O 0.01022 -0.00226 0.00308 40 O -0.00987 -0.00198 0.00291 41 O -0.00101 0.02475 -0.01096 42 O -0.00685 -0.03194 0.03080 43 O 0.01754 -0.02556 0.04339 44 O 0.00000 -0.00049 1.52857 45 O 0.00000 0.00042 1.52128 46 O 0.00001 0.00236 1.51565 47 Ru 0.00001 0.00043 1.65129 48 Ru -0.00003 0.00505 -2.46875 49 Ru -0.00009 -0.02410 0.05692 50 Ru 0.00003 0.04374 -0.31862 51 Ru 0.00038 0.00342 -0.00208 52 Ru 0.00066 -0.00351 -0.00018 53 Ru 0.00225 0.00929 0.01963 54 Ru -0.00054 -0.00960 -0.01197 55 Ru 0.00002 0.00230 1.65333 56 Ru -0.00002 0.00480 -2.44573 57 Ru -0.00006 -0.03822 0.26311 58 Ru 0.00004 0.00755 -0.26181 59 Ru 0.00001 -0.00502 -0.00133 60 Ru -0.00031 0.00972 0.00442 61 Ru -0.00139 0.00385 0.01842 62 Ru -0.00000 -0.00352 1.65537 63 Ru -0.00006 -0.01351 -2.46731 64 Ru -0.00005 0.03530 0.30591 65 Ru 0.00012 -0.06492 -0.29970 66 Ru -0.00018 -0.00283 0.00513 67 Ru 0.00026 0.01814 -0.01429 68 O 0.00144 0.05671 -0.00207 69 Ni -0.00143 0.00262 0.00247 70 Ni -0.00105 -0.01883 0.02162 71 O -0.00552 0.01040 0.02226 72 Ni -0.00176 0.02466 0.00415 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197541 -0.003006 20.140475 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000328 0.097364 23.346145 ( 0.0000, 0.0000, 0.0000) 9 O 3.197740 0.000968 22.711118 ( 0.0000, 0.0000, 0.0000) 10 O 1.246256 1.558831 21.390228 ( 0.0000, 0.0000, 0.0000) 11 O 5.148669 1.558604 21.389814 ( 0.0000, 0.0000, 0.0000) 12 O -0.001083 0.065785 25.877170 ( 0.0000, 0.0000, 0.0000) 13 O 4.398078 1.496237 24.765029 ( 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 3.197593 3.108122 20.158749 ( 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 -0.000797 3.067260 23.372188 ( 0.0000, 0.0000, 0.0000) 23 O 3.197608 3.086398 22.583973 ( 0.0000, 0.0000, 0.0000) 24 O 1.232556 4.660174 21.420170 ( 0.0000, 0.0000, 0.0000) 25 O 5.162523 4.660283 21.420065 ( 0.0000, 0.0000, 0.0000) 26 O -0.000224 3.087993 25.779619 ( 0.0000, 0.0000, 0.0000) 27 O 4.449192 4.670570 24.685619 ( 0.0000, 0.0000, 0.0000) 28 O 1.945375 4.670625 24.685707 ( 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 3.197637 6.219030 20.160042 ( 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 -0.000307 6.219287 23.407291 ( 0.0000, 0.0000, 0.0000) 38 O 3.197705 6.233910 22.573897 ( 0.0000, 0.0000, 0.0000) 39 O 1.243372 7.783577 21.425554 ( 0.0000, 0.0000, 0.0000) 40 O 5.151870 7.783574 21.425443 ( 0.0000, 0.0000, 0.0000) 41 O -0.000705 6.076793 25.986079 ( 0.0000, 0.0000, 0.0000) 42 O 4.411231 7.774413 24.763417 ( 0.0000, 0.0000, 0.0000) 43 O 1.983143 7.774504 24.762018 ( 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 -0.000115 0.009621 21.437141 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197478 1.512690 21.447483 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196739 -0.059469 25.110945 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000721 1.496695 24.720793 ( 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 -0.000274 3.105216 21.439094 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197582 4.659070 21.408749 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000382 4.749338 24.797844 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000087 6.222769 21.462884 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197605 7.817223 21.452921 ( 0.0000, 0.0000, 0.0000) 68 O 3.194532 -0.036978 26.783198 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197195 6.206152 24.515502 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197242 3.101817 24.548451 ( 0.0000, 0.0000, 2.8000) 71 O 1.995457 1.496255 24.763699 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000779 7.807569 24.711528 ( 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 02:09:04 -3.53 +inf -514.471771 3 1 +4.7864 iter: 2 02:10:04 -2.80 -2.74 -520.242869 3 1 +4.7395 iter: 3 02:11:05 -2.78 -1.69 -514.331013 3 1 +5.0946 iter: 4 02:12:04 -3.32 -3.28 -514.404211 2 1 +4.9740 iter: 5 02:13:04 -3.80 -3.16 -514.396444 3 1 +5.0782 iter: 6 02:14:04 -4.33 -3.80 -514.396964 3 1 +5.1256 iter: 7 02:15:04 -4.83 -3.69 -514.397946 2 1 +5.1360 iter: 8 02:16:04 -5.20 -3.72 -514.397348 3 1 +5.1209 iter: 9 02:17:02 -5.66 -3.96 -514.397671 2 1 +5.1174 iter: 10 02:17:57 -6.10 -4.11 -514.397574 2 1 +5.1213 iter: 11 02:18:58 -6.02 -4.13 -514.399585 2 1 +5.0927 iter: 12 02:19:57 -6.42 -3.77 -514.398327 2 1 +5.1003 iter: 13 02:20:57 -6.56 -4.03 -514.398822 2 1 +5.0998 iter: 14 02:21:57 -6.53 -3.97 -514.397754 2 1 +5.1112 iter: 15 02:22:57 -6.78 -4.35 -514.398135 2 1 +5.1134 iter: 16 02:23:57 -6.97 -4.46 -514.397855 2 1 +5.1191 iter: 17 02:24:57 -7.60 -4.79 -514.398017 2 1 +5.1170 Converged after 17 iterations. Dipole moment: (-59.350560, -53.365072, -0.275795) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.115089) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004472) 1 O ( 0.000000, 0.000000, 0.026144) 2 O ( 0.000000, 0.000000, -0.012201) 3 O ( 0.000000, 0.000000, -0.012201) 4 O ( 0.000000, 0.000000, -0.021544) 5 O ( 0.000000, 0.000000, 0.001633) 6 O ( 0.000000, 0.000000, -0.001247) 7 O ( 0.000000, 0.000000, -0.001248) 8 O ( 0.000000, 0.000000, 0.059600) 9 O ( 0.000000, 0.000000, -0.018293) 10 O ( 0.000000, 0.000000, -0.001792) 11 O ( 0.000000, 0.000000, -0.001810) 12 O ( 0.000000, 0.000000, 0.177865) 13 O ( 0.000000, 0.000000, 0.044500) 14 O ( 0.000000, 0.000000, -0.001317) 15 O ( 0.000000, 0.000000, 0.024406) 16 O ( 0.000000, 0.000000, -0.012936) 17 O ( 0.000000, 0.000000, -0.012936) 18 O ( 0.000000, 0.000000, -0.005594) 19 O ( 0.000000, 0.000000, 0.006812) 20 O ( 0.000000, 0.000000, -0.001214) 21 O ( 0.000000, 0.000000, -0.001213) 22 O ( 0.000000, 0.000000, -0.017453) 23 O ( 0.000000, 0.000000, 0.069060) 24 O ( 0.000000, 0.000000, -0.000461) 25 O ( 0.000000, 0.000000, -0.000472) 26 O ( 0.000000, 0.000000, 0.039519) 27 O ( 0.000000, 0.000000, 0.057068) 28 O ( 0.000000, 0.000000, 0.056999) 29 O ( 0.000000, 0.000000, -0.005905) 30 O ( 0.000000, 0.000000, 0.023489) 31 O ( 0.000000, 0.000000, -0.014395) 32 O ( 0.000000, 0.000000, -0.014394) 33 O ( 0.000000, 0.000000, -0.006533) 34 O ( 0.000000, 0.000000, 0.001777) 35 O ( 0.000000, 0.000000, -0.000703) 36 O ( 0.000000, 0.000000, -0.000702) 37 O ( 0.000000, 0.000000, 0.037163) 38 O ( 0.000000, 0.000000, 0.053903) 39 O ( 0.000000, 0.000000, -0.000376) 40 O ( 0.000000, 0.000000, -0.000386) 41 O ( 0.000000, 0.000000, -0.114824) 42 O ( 0.000000, 0.000000, 0.037604) 43 O ( 0.000000, 0.000000, 0.037514) 44 O ( 0.000000, 0.000000, 0.141113) 45 O ( 0.000000, 0.000000, 0.140892) 46 O ( 0.000000, 0.000000, 0.142237) 47 Ru ( 0.000000, 0.000000, -0.211343) 48 Ru ( 0.000000, 0.000000, 0.581841) 49 Ru ( 0.000000, 0.000000, -0.075200) 50 Ru ( 0.000000, 0.000000, 0.075660) 51 Ru ( 0.000000, 0.000000, -0.177015) 52 Ru ( 0.000000, 0.000000, -0.054504) 53 Ru ( 0.000000, 0.000000, -0.004466) 54 Ru ( 0.000000, 0.000000, 0.683801) 55 Ru ( 0.000000, 0.000000, -0.162219) 56 Ru ( 0.000000, 0.000000, 0.585864) 57 Ru ( 0.000000, 0.000000, -0.085190) 58 Ru ( 0.000000, 0.000000, 0.026334) 59 Ru ( 0.000000, 0.000000, -0.106359) 60 Ru ( 0.000000, 0.000000, -0.061229) 61 Ru ( 0.000000, 0.000000, -0.575158) 62 Ru ( 0.000000, 0.000000, -0.227099) 63 Ru ( 0.000000, 0.000000, 0.586082) 64 Ru ( 0.000000, 0.000000, -0.080965) 65 Ru ( 0.000000, 0.000000, 0.042962) 66 Ru ( 0.000000, 0.000000, 0.108878) 67 Ru ( 0.000000, 0.000000, -0.154609) 68 O ( 0.000000, 0.000000, -0.013006) 69 Ni ( 0.000000, 0.000000, 1.018807) 70 Ni ( 0.000000, 0.000000, 1.226355) 71 O ( 0.000000, 0.000000, 0.044566) 72 Ni ( 0.000000, 0.000000, 0.856973) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.219707 Potential: -535.705690 External: +0.000000 XC: -384.003320 Entropy (-ST): -1.576347 Local: +23.879459 -------------------------- Free energy: -515.186191 Extrapolated: -514.398017 Dipole-layer corrected work functions: 5.647904, 6.484643 eV Spin contamination: 2.617373 electrons Fermi level: -6.06627 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.22982 0.27897 -6.01944 0.12834 0 338 -6.17334 0.24824 -5.93799 0.07235 0 339 -6.14611 0.22987 -5.93400 0.07012 0 340 -6.13120 0.21895 -5.91676 0.06105 1 337 -6.22039 0.27454 -5.98127 0.09981 1 338 -6.18733 0.25680 -5.93704 0.07182 1 339 -6.16662 0.24391 -5.89073 0.04912 1 340 -6.14338 0.22792 -5.85362 0.03552 No gap Forces in eV/Ang: 0 O -0.00001 0.00300 -0.34430 1 O 0.00008 0.00749 0.40737 2 O -0.47243 -0.00333 -0.66814 3 O 0.47243 -0.00333 -0.66813 4 O -0.00005 0.00976 0.00938 5 O 0.00008 0.01373 0.47911 6 O -0.01142 0.01618 -0.07262 7 O 0.01136 0.01622 -0.07279 8 O -0.00064 -0.02771 0.01519 9 O -0.00068 0.00291 0.01156 10 O -0.00474 -0.00297 0.00382 11 O 0.00506 -0.00270 0.00392 12 O 0.00101 -0.01380 -0.01086 13 O -0.00299 0.01019 0.01472 14 O 0.00000 0.00120 -0.31886 15 O 0.00003 0.00955 0.39756 16 O -0.47281 0.00158 -0.66677 17 O 0.47281 0.00157 -0.66675 18 O 0.00032 0.00711 0.00269 19 O -0.00012 0.02178 0.31988 20 O -0.05327 0.00320 -0.05852 21 O 0.05323 0.00326 -0.05871 22 O -0.00132 -0.02129 -0.00748 23 O 0.00011 0.00042 0.00118 24 O -0.00347 0.00042 0.00298 25 O 0.00301 0.00076 0.00145 26 O -0.00087 0.00360 0.00964 27 O 0.00558 -0.02744 -0.01687 28 O -0.00982 -0.02748 -0.01686 29 O -0.00001 0.00389 -0.35711 30 O 0.00002 -0.00898 0.38659 31 O -0.46234 0.00202 -0.67124 32 O 0.46236 0.00202 -0.67123 33 O -0.00013 0.00399 0.00504 34 O 0.00004 0.01427 0.69588 35 O -0.00899 -0.02039 -0.07704 36 O 0.00890 -0.02048 -0.07730 37 O -0.00031 0.01153 0.01363 38 O -0.00077 0.02361 -0.01385 39 O 0.00306 -0.00156 -0.00205 40 O -0.00284 -0.00150 -0.00249 41 O -0.00068 0.03138 0.00209 42 O 0.02073 -0.00756 0.01858 43 O -0.01590 -0.00995 0.02819 44 O 0.00001 -0.00072 1.52812 45 O 0.00000 0.00051 1.52068 46 O 0.00001 0.00216 1.51505 47 Ru 0.00001 0.00030 1.65136 48 Ru -0.00003 0.00509 -2.46635 49 Ru -0.00018 -0.02133 0.04868 50 Ru -0.00003 0.04238 -0.31992 51 Ru -0.00018 -0.00298 0.00281 52 Ru 0.00018 0.02104 0.00248 53 Ru 0.00133 -0.00053 -0.02297 54 Ru 0.00041 0.02255 0.00939 55 Ru 0.00002 0.00239 1.65347 56 Ru -0.00002 0.00487 -2.44255 57 Ru -0.00007 -0.03905 0.26696 58 Ru 0.00001 0.00903 -0.26240 59 Ru -0.00010 -0.00195 0.03526 60 Ru -0.00026 0.00690 0.04156 61 Ru -0.00088 -0.01813 -0.00507 62 Ru -0.00000 -0.00350 1.65540 63 Ru -0.00006 -0.01336 -2.46466 64 Ru -0.00008 0.03764 0.30553 65 Ru 0.00005 -0.06545 -0.29847 66 Ru -0.00054 0.00449 0.01808 67 Ru 0.00010 -0.00430 0.01821 68 O 0.00760 0.04495 0.03888 69 Ni 0.00143 -0.03513 0.00348 70 Ni -0.00082 -0.00214 0.00937 71 O 0.00111 0.01047 0.01438 72 Ni 0.00338 -0.00295 -0.00289 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197528 -0.002295 20.140158 ( 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 -0.000444 0.096690 23.347129 ( 0.0000, 0.0000, 0.0000) 9 O 3.197691 0.001611 22.710957 ( 0.0000, 0.0000, 0.0000) 10 O 1.246377 1.558634 21.390295 ( 0.0000, 0.0000, 0.0000) 11 O 5.148586 1.558359 21.389925 ( 0.0000, 0.0000, 0.0000) 12 O -0.001021 0.065541 25.876844 ( 0.0000, 0.0000, 0.0000) 13 O 4.398055 1.496877 24.766970 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197597 3.108351 20.159024 ( 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 -0.000867 3.066385 23.372252 ( 0.0000, 0.0000, 0.0000) 23 O 3.197608 3.086581 22.584112 ( 0.0000, 0.0000, 0.0000) 24 O 1.232486 4.660617 21.421213 ( 0.0000, 0.0000, 0.0000) 25 O 5.162543 4.660753 21.421045 ( 0.0000, 0.0000, 0.0000) 26 O -0.000283 3.088166 25.780176 ( 0.0000, 0.0000, 0.0000) 27 O 4.450016 4.669115 24.684175 ( 0.0000, 0.0000, 0.0000) 28 O 1.944430 4.669135 24.684202 ( 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 3.197626 6.219522 20.160221 ( 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 -0.000341 6.220052 23.408185 ( 0.0000, 0.0000, 0.0000) 38 O 3.197681 6.235043 22.574417 ( 0.0000, 0.0000, 0.0000) 39 O 1.243643 7.783786 21.425855 ( 0.0000, 0.0000, 0.0000) 40 O 5.151612 7.783795 21.425737 ( 0.0000, 0.0000, 0.0000) 41 O -0.000742 6.076492 25.986182 ( 0.0000, 0.0000, 0.0000) 42 O 4.410922 7.773612 24.765849 ( 0.0000, 0.0000, 0.0000) 43 O 1.983830 7.773940 24.764926 ( 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 -0.000096 0.009681 21.437387 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197499 1.512849 21.447456 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196833 -0.059127 25.112875 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000764 1.496702 24.720564 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000283 3.105222 21.439086 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197562 4.659590 21.409024 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000436 4.749120 24.798452 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000098 6.223029 21.463714 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197614 7.818129 21.452479 ( 0.0000, 0.0000, 0.0000) 68 O 3.194856 -0.035237 26.785548 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197132 6.205821 24.515066 ( 0.0000, 0.0000, 2.8000) 70 Ni 3.197188 3.101135 24.549280 ( 0.0000, 0.0000, 2.8000) 71 O 1.995340 1.496916 24.765825 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.000841 7.808273 24.712318 ( 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 02:27:25 -3.74 +inf -514.516079 2 1 +5.5036 iter: 2 02:28:24 -2.42 -2.53 -527.258339 4 1 +3.5238 iter: 3 02:29:24 -2.42 -1.58 -514.280158 3 1 +4.1880 iter: 4 02:30:23 -3.09 -2.71 -514.374612 3 1 +4.7711 iter: 5 02:31:23 -3.48 -3.26 -514.390450 3 1 +5.0052 iter: 6 02:32:23 -3.85 -3.65 -514.396363 2 1 +5.0879 iter: 7 02:33:23 -4.34 -3.93 -514.397795 2 1 +5.1017 iter: 8 02:34:23 -4.87 -4.09 -514.398636 2 1 +5.1040 iter: 9 02:35:23 -5.33 -4.11 -514.397833 2 1 +5.1226 iter: 10 02:36:23 -5.81 -4.09 -514.398357 2 1 +5.1209 iter: 11 02:37:23 -6.26 -4.33 -514.398584 2 1 +5.1175 iter: 12 02:38:23 -6.56 -4.41 -514.398321 2 1 +5.1176 iter: 13 02:39:23 -6.73 -4.57 -514.398267 2 1 +5.1219 iter: 14 02:40:22 -7.17 -4.58 -514.398437 2 1 +5.1184 iter: 15 02:41:22 -7.69 -4.82 -514.398510 2 1 +5.1178 Converged after 15 iterations. Dipole moment: (-59.330273, -53.613274, -0.275798) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.116502) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004380) 1 O ( 0.000000, 0.000000, 0.026204) 2 O ( 0.000000, 0.000000, -0.012014) 3 O ( 0.000000, 0.000000, -0.012014) 4 O ( 0.000000, 0.000000, -0.021587) 5 O ( 0.000000, 0.000000, 0.001613) 6 O ( 0.000000, 0.000000, -0.001244) 7 O ( 0.000000, 0.000000, -0.001244) 8 O ( 0.000000, 0.000000, 0.059900) 9 O ( 0.000000, 0.000000, -0.018418) 10 O ( 0.000000, 0.000000, -0.001820) 11 O ( 0.000000, 0.000000, -0.001834) 12 O ( 0.000000, 0.000000, 0.175710) 13 O ( 0.000000, 0.000000, 0.044286) 14 O ( 0.000000, 0.000000, -0.001237) 15 O ( 0.000000, 0.000000, 0.024431) 16 O ( 0.000000, 0.000000, -0.012752) 17 O ( 0.000000, 0.000000, -0.012752) 18 O ( 0.000000, 0.000000, -0.005596) 19 O ( 0.000000, 0.000000, 0.006738) 20 O ( 0.000000, 0.000000, -0.001226) 21 O ( 0.000000, 0.000000, -0.001224) 22 O ( 0.000000, 0.000000, -0.017352) 23 O ( 0.000000, 0.000000, 0.068907) 24 O ( 0.000000, 0.000000, -0.000445) 25 O ( 0.000000, 0.000000, -0.000455) 26 O ( 0.000000, 0.000000, 0.039428) 27 O ( 0.000000, 0.000000, 0.056764) 28 O ( 0.000000, 0.000000, 0.056733) 29 O ( 0.000000, 0.000000, -0.005801) 30 O ( 0.000000, 0.000000, 0.023524) 31 O ( 0.000000, 0.000000, -0.014209) 32 O ( 0.000000, 0.000000, -0.014209) 33 O ( 0.000000, 0.000000, -0.006523) 34 O ( 0.000000, 0.000000, 0.001716) 35 O ( 0.000000, 0.000000, -0.000708) 36 O ( 0.000000, 0.000000, -0.000706) 37 O ( 0.000000, 0.000000, 0.037454) 38 O ( 0.000000, 0.000000, 0.054266) 39 O ( 0.000000, 0.000000, -0.000376) 40 O ( 0.000000, 0.000000, -0.000385) 41 O ( 0.000000, 0.000000, -0.113415) 42 O ( 0.000000, 0.000000, 0.038003) 43 O ( 0.000000, 0.000000, 0.037897) 44 O ( 0.000000, 0.000000, 0.140047) 45 O ( 0.000000, 0.000000, 0.139863) 46 O ( 0.000000, 0.000000, 0.141155) 47 Ru ( 0.000000, 0.000000, -0.209920) 48 Ru ( 0.000000, 0.000000, 0.579430) 49 Ru ( 0.000000, 0.000000, -0.074318) 50 Ru ( 0.000000, 0.000000, 0.075505) 51 Ru ( 0.000000, 0.000000, -0.176773) 52 Ru ( 0.000000, 0.000000, -0.056274) 53 Ru ( 0.000000, 0.000000, -0.004881) 54 Ru ( 0.000000, 0.000000, 0.678066) 55 Ru ( 0.000000, 0.000000, -0.160730) 56 Ru ( 0.000000, 0.000000, 0.583556) 57 Ru ( 0.000000, 0.000000, -0.084948) 58 Ru ( 0.000000, 0.000000, 0.026371) 59 Ru ( 0.000000, 0.000000, -0.107493) 60 Ru ( 0.000000, 0.000000, -0.060318) 61 Ru ( 0.000000, 0.000000, -0.572847) 62 Ru ( 0.000000, 0.000000, -0.225774) 63 Ru ( 0.000000, 0.000000, 0.583670) 64 Ru ( 0.000000, 0.000000, -0.080676) 65 Ru ( 0.000000, 0.000000, 0.042677) 66 Ru ( 0.000000, 0.000000, 0.110346) 67 Ru ( 0.000000, 0.000000, -0.155582) 68 O ( 0.000000, 0.000000, -0.013229) 69 Ni ( 0.000000, 0.000000, 1.024431) 70 Ni ( 0.000000, 0.000000, 1.227736) 71 O ( 0.000000, 0.000000, 0.044367) 72 Ni ( 0.000000, 0.000000, 0.859481) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +382.128820 Potential: -535.641709 External: +0.000000 XC: -383.979797 Entropy (-ST): -1.576312 Local: +23.882332 -------------------------- Free energy: -515.186666 Extrapolated: -514.398510 Dipole-layer corrected work functions: 5.648155, 6.484902 eV Spin contamination: 2.610729 electrons Fermi level: -6.06653 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.23014 0.27900 -6.01975 0.12838 0 338 -6.17445 0.24878 -5.93846 0.07248 0 339 -6.14640 0.22990 -5.93441 0.07021 0 340 -6.13201 0.21937 -5.91714 0.06111 1 337 -6.22067 0.27455 -5.98145 0.09976 1 338 -6.18767 0.25685 -5.93736 0.07185 1 339 -6.16714 0.24409 -5.89066 0.04899 1 340 -6.14360 0.22789 -5.85322 0.03531 No gap Forces in eV/Ang: 0 O -0.00001 0.00324 -0.34385 1 O 0.00009 0.00723 0.40653 2 O -0.47234 -0.00323 -0.66728 3 O 0.47234 -0.00322 -0.66727 4 O 0.00012 0.00512 0.00890 5 O 0.00020 0.01346 0.47888 6 O -0.01187 0.01692 -0.07281 7 O 0.01182 0.01697 -0.07300 8 O 0.00121 -0.02365 0.00164 9 O -0.00042 -0.00225 0.02113 10 O -0.00917 -0.00024 0.00458 11 O 0.00889 0.00061 0.00399 12 O 0.00042 -0.00723 -0.00379 13 O -0.00114 0.00466 0.01577 14 O 0.00000 0.00112 -0.31891 15 O 0.00003 0.00938 0.39729 16 O -0.47265 0.00134 -0.66591 17 O 0.47264 0.00133 -0.66589 18 O 0.00029 0.00891 -0.00094 19 O -0.00013 0.02339 0.32031 20 O -0.05399 0.00317 -0.05832 21 O 0.05396 0.00321 -0.05848 22 O -0.00153 -0.02195 -0.00857 23 O 0.00014 -0.00276 0.00294 24 O -0.00465 -0.00105 0.00446 25 O 0.00434 -0.00089 0.00281 26 O -0.00075 0.00459 0.00385 27 O -0.00171 -0.02541 -0.01898 28 O -0.00175 -0.02460 -0.01804 29 O -0.00001 0.00413 -0.35685 30 O 0.00003 -0.00920 0.38614 31 O -0.46219 0.00215 -0.67041 32 O 0.46221 0.00215 -0.67040 33 O -0.00007 -0.00146 0.00036 34 O 0.00007 0.01490 0.69930 35 O -0.00956 -0.01994 -0.07670 36 O 0.00946 -0.02003 -0.07699 37 O -0.00001 0.00799 0.01258 38 O -0.00085 0.02041 -0.02380 39 O -0.00373 -0.00030 -0.00521 40 O 0.00374 -0.00027 -0.00564 41 O -0.00073 0.03027 0.00896 42 O 0.03106 0.00960 0.00487 43 O -0.03598 0.00218 0.00819 44 O 0.00001 -0.00062 1.52733 45 O 0.00001 0.00031 1.51990 46 O 0.00001 0.00192 1.51419 47 Ru 0.00001 0.00068 1.65316 48 Ru -0.00004 0.00524 -2.46698 49 Ru -0.00024 -0.01882 0.04386 50 Ru -0.00004 0.04161 -0.32072 51 Ru -0.00057 -0.00432 0.00683 52 Ru 0.00005 0.02856 0.00618 53 Ru 0.00080 -0.00995 0.00253 54 Ru 0.00028 0.02727 0.01891 55 Ru 0.00002 0.00214 1.65523 56 Ru -0.00001 0.00454 -2.44280 57 Ru -0.00008 -0.03877 0.26820 58 Ru -0.00001 0.01011 -0.26227 59 Ru -0.00006 -0.00040 0.03693 60 Ru -0.00027 0.00772 0.04272 61 Ru -0.00140 -0.01826 -0.01102 62 Ru 0.00000 -0.00360 1.65715 63 Ru -0.00007 -0.01300 -2.46503 64 Ru -0.00010 0.03844 0.30584 65 Ru 0.00004 -0.06633 -0.29804 66 Ru -0.00055 0.00246 0.01406 67 Ru 0.00002 -0.01105 0.02508 68 O 0.00991 0.03520 0.01707 69 Ni 0.00253 -0.03668 0.00812 70 Ni -0.00083 -0.00024 0.00140 71 O -0.00041 0.00361 0.01253 72 Ni 0.00505 -0.01461 -0.00349 Writing to Ni-ABD24-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 281.910 281.910 0.9% | Symmetrize density: 0.001 0.001 0.0% | Forces: 263.550 263.550 0.8% | Hamiltonian: 11.868 0.012 0.0% | Atomic: 0.008 0.008 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.010 0.010 0.0% | Communicate: 6.615 6.615 0.0% | Hartree integrate/restrict: 0.115 0.115 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.436 0.930 0.0% | Communicate bwd 0: 0.285 0.285 0.0% | Communicate bwd 1: 0.276 0.276 0.0% | Communicate fwd 0: 0.260 0.260 0.0% | Communicate fwd 1: 0.285 0.285 0.0% | fft: 0.181 0.181 0.0% | fft2: 0.219 0.219 0.0% | XC 3D grid: 2.657 2.657 0.0% | vbar: 0.015 0.015 0.0% | LCAO initialization: 46.638 3.763 0.0% | LCAO eigensolver: 20.695 0.033 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.880 6.880 0.0% | Orbital Layouts: 13.723 13.723 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.059 0.059 0.0% | LCAO to grid: 18.978 18.978 0.1% | Set positions (LCAO WFS): 3.202 2.609 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: 0.333 0.333 0.0% | mktci: 0.257 0.257 0.0% | Redistribute: 0.019 0.019 0.0% | SCF-cycle: 30853.218 1553.199 4.8% |-| Davidson: 28786.856 4759.905 14.8% |-----| Apply hamiltonian: 641.272 641.272 2.0% || Subspace diag: 4421.533 0.280 0.0% | calc_h_matrix: 1636.856 1123.896 3.5% || Apply hamiltonian: 512.960 512.960 1.6% || diagonalize: 233.349 233.349 0.7% | rotate_psi: 2551.048 2551.048 7.9% |--| calc. matrices: 11510.048 8232.538 25.5% |---------| Apply hamiltonian: 3277.510 3277.510 10.2% |---| diagonalize: 2394.822 2394.822 7.4% |--| rotate_psi: 5059.277 5059.277 15.7% |-----| Density: 69.488 0.015 0.0% | Atomic density matrices: 16.796 16.796 0.1% | Mix: 3.193 3.193 0.0% | Multipole moments: 0.404 0.404 0.0% | Pseudo density: 49.079 49.065 0.2% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 337.988 0.354 0.0% | Atomic: 0.232 0.228 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.268 0.268 0.0% | Communicate: 186.867 186.867 0.6% | Hartree integrate/restrict: 3.158 3.158 0.0% | Poisson: 70.798 27.479 0.1% | Communicate bwd 0: 8.280 8.280 0.0% | Communicate bwd 1: 7.951 7.951 0.0% | Communicate fwd 0: 7.518 7.518 0.0% | Communicate fwd 1: 8.152 8.152 0.0% | fft: 5.234 5.234 0.0% | fft2: 6.184 6.184 0.0% | XC 3D grid: 75.915 75.915 0.2% | vbar: 0.397 0.397 0.0% | Orthonormalize: 105.686 0.017 0.0% | calc_s_matrix: 17.985 17.985 0.1% | inverse-cholesky: 44.863 44.863 0.1% | projections: 0.003 0.003 0.0% | rotate_psi_s: 42.817 42.817 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 793.216 793.216 2.5% || ------------------------------------------------------------------- Total: 32250.420 100.0% Memory usage: 522.17 MiB Date: Sat Jun 11 02:41:38 2022