___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node499.cluster Date: Fri Jun 10 17:34:52 2022 Arch: x86_64 Pid: 35249 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: -2732704.271245 Spin-polarized calculation. Magnetic moment: 11.200000 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: 83.57 MiB Calculator: 235.08 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: 226.66 MiB Arrays psit_nG: 148.36 MiB Eigensolver: 77.23 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1338 Number of bands in calculation: 422 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 422 bands from LCAO basis set ONi O O O O Ru Ni O O O O Ru Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195468 0.058367 20.138571 ( 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 -0.010733 -0.008999 23.370950 ( 0.0000, 0.0000, 0.0000) 9 O 3.192166 0.053971 22.721837 ( 0.0000, 0.0000, 0.0000) 10 O 1.239617 1.550172 21.436102 ( 0.0000, 0.0000, 0.0000) 11 O 5.148889 1.551355 21.430972 ( 0.0000, 0.0000, 0.0000) 12 O -0.018985 0.090036 25.834666 ( 0.0000, 0.0000, 0.0000) 13 O 4.438029 1.553782 24.583822 ( 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 3.195288 3.049054 20.139377 ( 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 -0.007433 3.111532 23.370601 ( 0.0000, 0.0000, 0.0000) 23 O 3.190866 3.050752 22.723188 ( 0.0000, 0.0000, 0.0000) 24 O 1.235528 4.656607 21.375221 ( 0.0000, 0.0000, 0.0000) 25 O 5.156934 4.657034 21.374376 ( 0.0000, 0.0000, 0.0000) 26 O -0.016578 3.013772 25.834009 ( 0.0000, 0.0000, 0.0000) 27 O 4.410073 4.704133 24.639474 ( 0.0000, 0.0000, 0.0000) 28 O 1.974180 4.710162 24.638186 ( 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 3.196968 6.216982 20.086509 ( 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 -0.001990 6.215668 23.315599 ( 0.0000, 0.0000, 0.0000) 38 O 3.197709 6.216176 22.551198 ( 0.0000, 0.0000, 0.0000) 39 O 1.235424 7.775297 21.374437 ( 0.0000, 0.0000, 0.0000) 40 O 5.155972 7.774527 21.373153 ( 0.0000, 0.0000, 0.0000) 41 O -0.001532 6.213526 25.732696 ( 0.0000, 0.0000, 0.0000) 42 O 4.411002 7.719702 24.643145 ( 0.0000, 0.0000, 0.0000) 43 O 1.974088 7.722604 24.636840 ( 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 -0.003215 -0.020325 21.452262 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194717 1.552900 21.441662 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187815 -0.045172 24.764351 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011839 1.551631 24.749076 ( 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 -0.002303 3.124636 21.451807 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188935 3.146335 24.766176 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001337 6.215754 21.449727 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194547 6.214349 24.329792 ( 0.0000, 0.0000, 0.0000) 67 O 3.175346 2.995361 26.456401 ( 0.0000, 0.0000, 0.0000) 68 O 3.190386 0.103705 26.453895 ( 0.0000, 0.0000, 0.0000) 69 O 1.933313 1.546175 24.589567 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.006312 7.728259 24.599532 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004742 4.699727 24.598105 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.195586 7.807784 21.346701 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196170 4.624702 21.347534 ( 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 17:36:55 +0.46 +inf -686.978408 2 1 +0.2078 iter: 2 17:37:57 +0.02 -1.08 -871.707334 35 1 -0.1753 iter: 3 17:38:58 -0.07 -0.98 -821.369571 3 1 +3.7001 iter: 4 17:39:59 -0.80 -0.89 -574.213135 4 1 +1.2594 iter: 5 17:41:00 -0.40 -1.21 -609.354077 4 1 +1.6248 iter: 6 17:42:01 -1.07 -1.23 -550.960140 3 1 +5.6260 iter: 7 17:43:02 -0.72 -1.35 -535.154675 36 1 +1.8776 iter: 8 17:44:03 -1.37 -1.39 -526.637607 37 1 +3.1074 iter: 9 17:45:03 -1.47 -1.42 -516.784812 37 1 +3.4191 iter: 10 17:46:04 -1.68 -1.53 -517.612048 4 1 +4.1041 iter: 11 17:47:06 -1.76 -1.52 -542.681650 3 1 +6.5527 iter: 12 17:48:07 -1.77 -1.34 -516.197344 4 1 +3.5154 iter: 13 17:49:08 -1.86 -1.56 -517.568669 3 1 +3.9592 iter: 14 17:50:09 -2.39 -1.57 -515.183783 3 1 +3.7424 iter: 15 17:51:10 -2.36 -1.65 -516.578981 2 1 +3.7105 iter: 16 17:52:11 -2.43 -1.67 -518.280770 3 1 +3.8928 iter: 17 17:53:12 -1.90 -1.69 -528.880918 4 1 +3.6830 iter: 18 17:54:13 -1.93 -1.57 -516.849607 4 1 +2.8282 iter: 19 17:55:14 -2.53 -1.94 -516.026493 4 1 +2.7453 iter: 20 17:56:15 -2.65 -2.13 -516.808941 3 1 +2.9970 iter: 21 17:57:16 -2.82 -1.93 -515.850817 3 1 +2.6094 iter: 22 17:58:17 -2.58 -2.19 -516.658053 3 1 +2.8543 iter: 23 17:59:19 -3.02 -2.07 -516.565904 3 1 +3.1585 iter: 24 18:00:20 -3.18 -2.09 -516.119882 3 1 +3.4294 iter: 25 18:01:21 -3.35 -2.18 -515.726129 3 1 +3.4468 iter: 26 18:02:22 -3.77 -2.27 -515.862212 3 1 +3.4381 iter: 27 18:03:23 -3.04 -2.25 -516.740769 3 1 +3.2280 iter: 28 18:04:24 -2.64 -1.95 -516.891177 3 1 +3.2987 iter: 29 18:05:25 -3.34 -2.05 -516.015717 2 1 +3.3211 iter: 30 18:06:26 -3.62 -2.22 -515.719950 3 1 +3.2621 iter: 31 18:07:27 -4.03 -2.33 -515.781329 3 1 +3.1572 iter: 32 18:08:28 -3.75 -2.30 -515.397213 2 1 +2.8278 iter: 33 18:09:29 -3.60 -2.67 -515.410000 3 1 +2.5368 iter: 34 18:10:30 -3.68 -2.69 -515.464385 3 1 +2.3547 iter: 35 18:11:30 -3.72 -2.56 -515.428150 3 1 +2.3181 iter: 36 18:12:31 -4.17 -2.63 -515.492428 2 1 +2.2679 iter: 37 18:13:32 -4.58 -2.52 -515.478208 2 1 +2.2415 iter: 38 18:14:33 -4.43 -2.54 -515.453334 3 1 +2.2629 iter: 39 18:15:35 -3.61 -2.67 -515.691438 3 1 +2.6638 iter: 40 18:16:36 -3.61 -2.36 -515.477389 3 1 +2.6124 iter: 41 18:17:37 -3.99 -2.55 -515.570957 3 1 +2.7007 iter: 42 18:18:38 -3.73 -2.46 -515.407327 3 1 +2.4782 iter: 43 18:19:39 -3.84 -2.82 -515.473361 3 1 +2.3512 iter: 44 18:20:40 -3.98 -2.68 -515.430725 3 1 +2.2947 iter: 45 18:21:41 -4.00 -2.70 -515.410995 3 1 +2.2818 iter: 46 18:22:42 -4.60 -2.76 -515.417101 3 1 +2.2431 iter: 47 18:23:43 -4.56 -2.76 -515.419523 3 1 +2.1853 iter: 48 18:24:44 -4.06 -2.77 -515.453470 2 1 +2.1392 iter: 49 18:25:45 -4.62 -2.77 -515.429066 3 1 +2.1416 iter: 50 18:26:46 -4.51 -2.89 -515.412663 3 1 +2.0778 iter: 51 18:27:47 -4.43 -3.10 -515.417875 3 1 +1.9843 iter: 52 18:28:48 -4.62 -3.15 -515.419076 3 1 +1.9045 iter: 53 18:29:49 -4.68 -3.08 -515.422411 3 1 +1.8329 iter: 54 18:30:50 -4.92 -3.00 -515.420676 3 1 +1.8745 iter: 55 18:31:51 -4.87 -3.23 -515.430747 3 1 +1.9177 iter: 56 18:32:52 -4.88 -3.18 -515.421257 3 1 +1.8722 iter: 57 18:33:51 -4.75 -3.11 -515.434569 3 1 +1.9099 iter: 58 18:34:50 -5.21 -3.15 -515.428936 3 1 +1.8531 iter: 59 18:35:48 -5.46 -3.30 -515.430741 3 1 +1.8366 iter: 60 18:36:47 -4.92 -3.35 -515.438342 2 1 +1.7258 iter: 61 18:37:46 -4.94 -3.64 -515.451269 2 1 +1.7246 iter: 62 18:38:45 -5.15 -3.22 -515.447459 2 1 +1.7000 iter: 63 18:39:44 -5.35 -3.36 -515.444843 2 1 +1.7232 iter: 64 18:40:43 -6.11 -3.30 -515.445974 2 1 +1.7234 iter: 65 18:41:41 -5.73 -3.28 -515.441208 2 1 +1.7070 iter: 66 18:42:40 -5.22 -3.43 -515.446173 2 1 +1.5738 iter: 67 18:43:39 -5.29 -3.90 -515.450149 2 1 +1.5255 iter: 68 18:44:37 -5.34 -3.84 -515.450739 2 1 +1.4689 iter: 69 18:45:36 -5.55 -3.95 -515.451236 3 1 +1.4517 iter: 70 18:46:34 -5.84 -3.79 -515.451718 2 1 +1.4338 iter: 71 18:47:33 -6.03 -3.94 -515.453901 2 1 +1.4243 iter: 72 18:48:32 -6.40 -3.87 -515.453621 2 1 +1.4156 iter: 73 18:49:30 -6.55 -3.90 -515.454182 2 1 +1.4083 iter: 74 18:50:29 -6.41 -3.93 -515.454761 2 1 +1.4113 iter: 75 18:51:27 -6.88 -3.88 -515.454853 2 1 +1.4113 iter: 76 18:52:26 -6.40 -3.90 -515.456807 2 1 +1.3809 iter: 77 18:53:25 -6.17 -3.99 -515.458993 2 1 +1.3511 iter: 78 18:54:23 -6.14 -4.00 -515.459496 2 1 +1.3295 iter: 79 18:55:22 -6.25 -4.03 -515.460327 2 1 +1.3114 iter: 80 18:56:21 -6.11 -4.02 -515.461470 2 1 +1.3224 iter: 81 18:57:19 -6.04 -3.84 -515.462255 2 1 +1.2924 iter: 82 18:58:18 -5.93 -4.02 -515.460623 2 1 +1.3120 iter: 83 18:59:16 -6.70 -4.00 -515.460609 2 1 +1.3074 iter: 84 19:00:15 -6.37 -4.04 -515.463817 2 1 +1.2923 iter: 85 19:01:14 -6.27 -3.91 -515.464523 2 1 +1.2703 iter: 86 19:02:12 -6.23 -4.02 -515.465411 2 1 +1.2466 iter: 87 19:03:11 -6.07 -4.08 -515.467763 2 1 +1.2213 iter: 88 19:04:10 -6.27 -4.06 -515.466083 2 1 +1.2162 iter: 89 19:05:08 -5.72 -4.07 -515.472588 2 1 +1.1557 iter: 90 19:06:07 -5.19 -4.17 -515.477830 2 1 +1.0530 iter: 91 19:07:06 -5.39 -4.05 -515.476985 2 1 +1.0398 iter: 92 19:08:04 -5.65 -3.92 -515.477367 2 1 +1.0280 iter: 93 19:09:03 -6.11 -3.93 -515.477361 2 1 +1.0362 iter: 94 19:10:02 -6.64 -4.10 -515.476614 2 1 +1.0464 iter: 95 19:11:01 -6.58 -4.12 -515.478514 2 1 +1.0274 iter: 96 19:11:59 -5.37 -4.17 -515.485331 2 1 +0.9345 iter: 97 19:12:58 -5.39 -4.26 -515.487018 2 1 +0.9024 iter: 98 19:13:57 -5.73 -4.28 -515.487415 2 1 +0.9242 iter: 99 19:14:56 -5.88 -3.84 -515.487715 2 1 +0.8904 iter: 100 19:15:55 -5.87 -4.19 -515.488632 2 1 +0.8694 iter: 101 19:16:53 -6.06 -4.17 -515.486359 2 1 +0.8984 iter: 102 19:17:52 -5.99 -4.20 -515.484708 2 1 +0.9267 iter: 103 19:18:51 -5.68 -4.19 -515.489856 2 1 +0.8660 iter: 104 19:19:49 -6.09 -4.26 -515.490844 2 1 +0.8629 iter: 105 19:20:48 -5.20 -3.96 -515.497769 2 1 +0.7677 iter: 106 19:21:46 -5.52 -3.75 -515.497122 2 1 +0.7613 iter: 107 19:22:45 -5.65 -3.87 -515.493566 2 1 +0.7911 iter: 108 19:23:44 -5.75 -4.11 -515.491923 2 1 +0.8121 iter: 109 19:24:43 -5.97 -4.18 -515.489291 2 1 +0.8110 iter: 110 19:25:41 -5.96 -3.66 -515.493480 2 1 +0.7766 iter: 111 19:26:40 -5.68 -4.23 -515.495665 2 1 +0.7274 iter: 112 19:27:38 -5.99 -4.10 -515.495962 2 1 +0.7281 iter: 113 19:28:37 -6.07 -4.21 -515.496762 2 1 +0.7014 iter: 114 19:29:36 -5.51 -4.12 -515.501798 2 1 +0.6519 iter: 115 19:30:34 -5.62 -3.90 -515.498924 2 1 +0.6626 iter: 116 19:31:33 -6.33 -4.23 -515.499241 2 1 +0.6583 iter: 117 19:32:31 -6.77 -4.29 -515.499349 2 1 +0.6563 iter: 118 19:33:30 -7.13 -4.29 -515.499320 2 1 +0.6593 iter: 119 19:34:29 -6.56 -4.33 -515.498358 2 1 +0.6741 iter: 120 19:35:27 -6.74 -4.21 -515.499086 2 1 +0.6709 iter: 121 19:36:26 -6.77 -4.39 -515.499718 2 1 +0.6548 iter: 122 19:37:25 -6.60 -4.35 -515.500480 2 1 +0.6396 iter: 123 19:38:23 -6.22 -4.42 -515.501840 2 1 +0.6081 iter: 124 19:39:22 -6.33 -4.26 -515.502293 2 1 +0.6083 iter: 125 19:40:20 -6.37 -4.47 -515.502329 2 1 +0.6128 iter: 126 19:41:19 -5.74 -4.48 -515.506484 2 1 +0.5603 iter: 127 19:42:18 -5.74 -4.50 -515.506863 2 1 +0.5330 iter: 128 19:43:16 -5.83 -4.50 -515.507946 2 1 +0.5123 iter: 129 19:44:15 -6.16 -4.52 -515.507674 2 1 +0.5019 iter: 130 19:45:14 -6.21 -4.11 -515.508991 2 1 +0.4840 iter: 131 19:46:12 -6.33 -4.19 -515.507972 2 1 +0.4954 iter: 132 19:47:11 -6.04 -4.23 -515.511202 2 1 +0.4581 iter: 133 19:48:10 -6.21 -4.52 -515.511376 2 1 +0.4538 iter: 134 19:49:08 -5.77 -4.50 -515.515127 2 1 +0.4138 iter: 135 19:50:07 -5.89 -4.22 -515.514220 2 1 +0.4174 iter: 136 19:51:06 -6.36 -4.32 -515.513902 2 1 +0.4073 iter: 137 19:52:04 -6.52 -4.30 -515.514064 2 1 +0.3985 iter: 138 19:53:03 -6.47 -4.16 -515.512798 2 1 +0.4118 iter: 139 19:54:01 -6.48 -4.05 -515.513868 2 1 +0.4088 iter: 140 19:55:00 -6.52 -4.02 -515.512818 2 1 +0.4170 iter: 141 19:55:59 -6.78 -4.02 -515.513352 2 1 +0.4180 iter: 142 19:56:57 -6.77 -4.34 -515.513851 2 1 +0.4028 iter: 143 19:57:56 -6.68 -4.27 -515.514586 2 1 +0.3887 iter: 144 19:58:55 -6.54 -4.07 -515.515551 2 1 +0.3690 iter: 145 19:59:53 -6.67 -4.18 -515.515748 2 1 +0.3674 iter: 146 20:00:52 -6.42 -4.20 -515.515385 2 1 +0.3854 iter: 147 20:01:50 -6.50 -4.20 -515.514424 2 1 +0.3917 iter: 148 20:02:49 -6.17 -4.46 -515.512919 2 1 +0.4201 iter: 149 20:03:48 -6.29 -4.36 -515.513682 2 1 +0.4018 iter: 150 20:04:46 -7.17 -4.40 -515.513634 2 1 +0.3992 iter: 151 20:05:45 -7.30 -4.39 -515.513541 2 1 +0.4040 iter: 152 20:06:44 -7.35 -4.36 -515.513882 2 1 +0.4055 iter: 153 20:07:42 -7.23 -4.44 -515.514149 2 1 +0.3973 iter: 154 20:08:41 -6.89 -4.32 -515.515063 2 1 +0.3870 iter: 155 20:09:40 -6.68 -4.37 -515.515118 2 1 +0.3725 iter: 156 20:10:38 -6.65 -4.11 -515.516068 2 1 +0.3664 iter: 157 20:11:37 -6.89 -4.30 -515.515667 2 1 +0.3685 iter: 158 20:12:36 -5.95 -4.26 -515.519499 2 1 +0.3394 iter: 159 20:13:34 -6.01 -4.39 -515.520483 2 1 +0.3293 iter: 160 20:14:33 -6.22 -4.33 -515.520313 2 1 +0.3244 iter: 161 20:15:31 -6.61 -4.31 -515.519834 2 1 +0.3244 iter: 162 20:16:30 -6.62 -4.24 -515.518538 2 1 +0.3308 iter: 163 20:17:29 -6.84 -4.18 -515.518477 2 1 +0.3337 iter: 164 20:18:27 -5.84 -4.20 -515.514727 2 1 +0.3714 iter: 165 20:19:26 -4.95 -3.98 -515.524032 2 1 +0.2955 iter: 166 20:20:25 -5.22 -4.36 -515.525827 2 1 +0.2647 iter: 167 20:21:23 -5.40 -4.42 -515.527020 2 1 +0.2375 iter: 168 20:22:22 -5.73 -4.21 -515.527539 2 1 +0.2223 iter: 169 20:23:20 -5.97 -4.14 -515.528625 2 1 +0.2086 iter: 170 20:24:19 -6.33 -4.25 -515.528825 2 1 +0.1978 iter: 171 20:25:18 -6.62 -4.20 -515.528768 2 1 +0.1910 iter: 172 20:26:16 -6.80 -4.17 -515.529526 2 1 +0.1785 iter: 173 20:27:15 -6.05 -4.17 -515.531800 2 1 +0.1464 iter: 174 20:28:14 -5.92 -3.97 -515.532026 2 1 +0.1480 iter: 175 20:29:12 -6.02 -3.74 -515.531575 2 1 +0.1434 iter: 176 20:30:11 -5.86 -4.01 -515.529562 2 1 +0.1410 iter: 177 20:31:09 -5.94 -4.05 -515.528935 2 1 +0.1518 iter: 178 20:32:08 -5.97 -4.07 -515.529846 3 1 +0.1520 iter: 179 20:33:07 -5.34 -3.56 -515.523730 2 1 +0.1766 iter: 180 20:34:06 -5.04 -3.87 -515.529898 3 1 +0.3248 iter: 181 20:35:04 -4.94 -3.25 -515.516722 3 1 +0.3397 iter: 182 20:36:03 -5.13 -3.92 -515.523005 2 1 +0.2991 iter: 183 20:37:01 -5.43 -4.31 -515.525453 2 1 +0.2608 iter: 184 20:38:00 -5.37 -4.58 -515.529170 2 1 +0.2188 iter: 185 20:38:59 -5.55 -4.46 -515.528441 2 1 +0.2048 iter: 186 20:39:57 -5.92 -4.18 -515.529257 2 1 +0.2000 iter: 187 20:40:56 -6.21 -4.08 -515.528388 2 1 +0.2040 iter: 188 20:41:55 -6.43 -4.00 -515.529357 2 1 +0.1809 iter: 189 20:42:53 -5.67 -3.79 -515.533549 2 1 +0.1367 iter: 190 20:43:52 -5.54 -3.99 -515.535489 2 1 +0.0947 iter: 191 20:44:50 -5.59 -4.12 -515.537286 2 1 +0.0656 iter: 192 20:45:49 -5.10 -4.03 -515.527965 2 1 +0.1003 iter: 193 20:46:48 -5.55 -3.93 -515.530615 2 1 +0.1049 iter: 194 20:47:46 -5.71 -4.08 -515.527634 2 1 +0.1281 iter: 195 20:48:45 -6.03 -3.77 -515.529956 2 1 +0.1390 iter: 196 20:49:44 -6.43 -4.13 -515.529160 2 1 +0.1476 iter: 197 20:50:42 -5.54 -3.90 -515.533790 2 1 +0.1109 iter: 198 20:51:41 -5.20 -3.89 -515.538124 2 1 +0.0476 iter: 199 20:52:40 -5.08 -3.92 -515.541397 2 1 +0.0105 iter: 200 20:53:38 -5.12 -4.07 -515.544560 2 1 -0.0169 iter: 201 20:54:37 -5.13 -4.12 -515.548325 2 1 -0.0496 iter: 202 20:55:36 -5.45 -3.95 -515.548688 2 1 -0.0476 iter: 203 20:56:34 -5.69 -3.90 -515.547111 2 1 -0.0289 iter: 204 20:57:33 -5.89 -3.88 -515.547007 2 1 -0.0017 iter: 205 20:58:31 -5.49 -3.68 -515.540695 2 1 +0.0142 iter: 206 20:59:30 -5.08 -3.94 -515.545910 2 1 -0.0385 iter: 207 21:00:29 -4.83 -3.88 -515.550919 3 1 -0.1042 iter: 208 21:01:27 -4.95 -3.85 -515.554056 2 1 -0.1170 iter: 209 21:02:26 -5.09 -3.82 -515.554768 2 1 -0.1452 iter: 210 21:03:24 -5.52 -3.90 -515.554591 2 1 -0.1599 iter: 211 21:04:23 -4.79 -3.88 -515.548514 2 1 -0.0977 iter: 212 21:05:22 -5.26 -3.87 -515.551479 2 1 -0.1143 iter: 213 21:06:20 -4.25 -3.88 -515.549496 3 1 -0.2531 iter: 214 21:07:19 -4.62 -3.65 -515.557635 2 1 -0.2796 iter: 215 21:08:18 -4.45 -3.66 -515.560291 2 1 -0.1705 iter: 216 21:09:16 -4.81 -3.37 -515.554742 3 1 -0.1610 iter: 217 21:10:15 -5.06 -3.84 -515.553522 2 1 -0.1544 iter: 218 21:11:14 -4.82 -3.70 -515.546752 2 1 -0.0873 iter: 219 21:12:12 -4.41 -3.82 -515.530475 2 1 +0.0281 iter: 220 21:13:11 -4.20 -3.85 -515.515818 2 1 +0.2147 iter: 221 21:14:09 -4.16 -3.58 -515.536280 2 1 +0.1448 iter: 222 21:15:08 -4.27 -3.79 -515.544101 2 1 +0.0277 iter: 223 21:16:06 -4.51 -3.92 -515.548912 2 1 -0.0249 iter: 224 21:17:05 -4.57 -4.22 -515.539974 2 1 +0.0349 iter: 225 21:18:04 -4.16 -4.09 -515.550004 2 1 -0.0903 iter: 226 21:19:02 -4.11 -3.78 -515.551025 3 1 -0.2047 iter: 227 21:20:01 -4.39 -3.97 -515.556782 2 1 -0.2451 iter: 228 21:20:59 -4.73 -3.92 -515.559730 2 1 -0.2312 iter: 229 21:21:58 -5.27 -3.90 -515.558477 2 1 -0.2698 iter: 230 21:22:57 -5.04 -3.65 -515.558088 2 1 -0.3270 iter: 231 21:23:56 -4.87 -3.44 -515.556314 2 1 -0.3688 iter: 232 21:24:54 -4.86 -3.44 -515.561364 2 1 -0.3191 iter: 233 21:25:53 -4.89 -3.66 -515.561271 2 1 -0.2631 iter: 234 21:26:52 -4.75 -3.75 -515.559065 2 1 -0.2177 iter: 235 21:27:50 -4.12 -3.72 -515.539018 2 1 -0.0880 iter: 236 21:28:49 -3.84 -3.64 -515.504781 3 1 +0.1348 iter: 237 21:29:47 -3.94 -3.68 -515.512339 2 1 +0.2338 iter: 238 21:30:46 -4.13 -3.63 -515.538043 2 1 +0.2155 iter: 239 21:31:45 -4.98 -3.42 -515.531852 2 1 +0.2049 iter: 240 21:32:44 -4.84 -3.97 -515.538855 2 1 +0.1241 iter: 241 21:33:42 -5.17 -3.97 -515.537380 2 1 +0.1170 iter: 242 21:34:41 -4.61 -4.02 -515.547959 2 1 +0.0239 iter: 243 21:35:39 -3.92 -3.73 -515.538990 3 1 -0.2199 iter: 244 21:36:38 -3.98 -3.75 -515.554403 3 1 -0.1307 iter: 245 21:37:37 -4.48 -3.85 -515.549148 2 1 -0.0721 iter: 246 21:38:35 -5.16 -4.06 -515.551302 2 1 -0.0699 iter: 247 21:39:34 -5.72 -4.13 -515.551779 2 1 -0.0740 iter: 248 21:40:33 -4.74 -4.22 -515.540622 2 1 +0.0234 iter: 249 21:41:31 -4.89 -4.08 -515.548710 2 1 -0.0026 iter: 250 21:42:30 -5.31 -4.16 -515.549845 2 1 -0.0375 iter: 251 21:43:29 -5.39 -4.27 -515.551824 2 1 -0.0575 iter: 252 21:44:27 -5.92 -4.51 -515.551360 2 1 -0.0549 iter: 253 21:45:26 -5.76 -4.33 -515.553167 2 1 -0.0767 iter: 254 21:46:24 -6.03 -4.35 -515.553546 2 1 -0.0778 iter: 255 21:47:23 -6.32 -4.34 -515.553725 2 1 -0.0830 iter: 256 21:48:22 -6.80 -4.23 -515.553824 2 1 -0.0802 iter: 257 21:49:20 -5.52 -4.14 -515.555887 2 1 -0.1025 iter: 258 21:50:18 -5.71 -4.40 -515.557214 2 1 -0.1067 iter: 259 21:51:17 -5.79 -4.23 -515.556144 2 1 -0.0937 iter: 260 21:52:16 -6.24 -4.29 -515.555932 2 1 -0.0861 iter: 261 21:53:15 -5.35 -4.27 -515.551600 2 1 -0.0694 iter: 262 21:54:13 -5.66 -4.17 -515.553386 2 1 -0.0709 iter: 263 21:55:12 -6.06 -4.16 -515.551377 2 1 -0.0781 iter: 264 21:56:11 -5.65 -3.85 -515.554786 2 1 -0.0831 iter: 265 21:57:09 -5.89 -4.55 -515.555117 2 1 -0.0853 iter: 266 21:58:08 -6.00 -4.63 -515.555817 2 1 -0.0901 iter: 267 21:59:06 -5.82 -4.64 -515.556666 2 1 -0.0982 iter: 268 22:00:05 -5.70 -4.51 -515.557668 2 1 -0.1043 iter: 269 22:01:03 -5.63 -4.57 -515.556358 2 1 -0.0981 iter: 270 22:02:02 -6.30 -4.35 -515.556910 2 1 -0.1026 iter: 271 22:03:00 -7.08 -4.27 -515.556898 2 1 -0.1008 iter: 272 22:03:59 -5.59 -4.25 -515.558505 2 1 -0.1060 iter: 273 22:04:57 -5.50 -4.59 -515.559355 2 1 -0.1081 iter: 274 22:05:56 -5.46 -4.43 -515.560531 2 1 -0.1040 iter: 275 22:06:54 -5.86 -4.39 -515.560387 2 1 -0.1052 iter: 276 22:07:53 -6.23 -4.46 -515.560387 2 1 -0.0986 iter: 277 22:08:52 -6.93 -4.28 -515.560406 2 1 -0.0979 iter: 278 22:09:50 -6.03 -4.35 -515.560693 2 1 -0.1026 iter: 279 22:10:48 -6.11 -4.51 -515.560696 2 1 -0.1088 iter: 280 22:11:47 -6.22 -4.53 -515.561167 2 1 -0.1081 iter: 281 22:12:45 -6.75 -4.55 -515.561144 2 1 -0.1084 iter: 282 22:13:44 -6.88 -4.56 -515.561094 2 1 -0.1096 iter: 283 22:14:42 -7.08 -4.48 -515.561031 2 1 -0.1119 iter: 284 22:15:41 -7.43 -4.45 -515.561052 2 1 -0.1129 Converged after 284 iterations. Dipole moment: (-54.670481, -64.787489, -0.418960) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.148537) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002401) 1 O ( 0.000000, 0.000000, -0.011996) 2 O ( 0.000000, 0.000000, -0.002399) 3 O ( 0.000000, 0.000000, -0.002390) 4 O ( 0.000000, 0.000000, 0.025285) 5 O ( 0.000000, 0.000000, -0.006699) 6 O ( 0.000000, 0.000000, 0.000094) 7 O ( 0.000000, 0.000000, 0.000157) 8 O ( 0.000000, 0.000000, 0.023410) 9 O ( 0.000000, 0.000000, 0.010264) 10 O ( 0.000000, 0.000000, -0.005353) 11 O ( 0.000000, 0.000000, -0.005291) 12 O ( 0.000000, 0.000000, -0.184808) 13 O ( 0.000000, 0.000000, -0.011418) 14 O ( 0.000000, 0.000000, 0.002341) 15 O ( 0.000000, 0.000000, -0.011987) 16 O ( 0.000000, 0.000000, 0.006954) 17 O ( 0.000000, 0.000000, 0.006956) 18 O ( 0.000000, 0.000000, 0.025345) 19 O ( 0.000000, 0.000000, -0.006764) 20 O ( 0.000000, 0.000000, 0.000982) 21 O ( 0.000000, 0.000000, 0.000968) 22 O ( 0.000000, 0.000000, 0.023587) 23 O ( 0.000000, 0.000000, 0.010515) 24 O ( 0.000000, 0.000000, 0.007428) 25 O ( 0.000000, 0.000000, 0.007528) 26 O ( 0.000000, 0.000000, -0.183783) 27 O ( 0.000000, 0.000000, 0.004303) 28 O ( 0.000000, 0.000000, 0.004680) 29 O ( 0.000000, 0.000000, 0.004149) 30 O ( 0.000000, 0.000000, -0.014691) 31 O ( 0.000000, 0.000000, 0.006986) 32 O ( 0.000000, 0.000000, 0.006978) 33 O ( 0.000000, 0.000000, 0.060084) 34 O ( 0.000000, 0.000000, 0.006256) 35 O ( 0.000000, 0.000000, 0.000948) 36 O ( 0.000000, 0.000000, 0.000966) 37 O ( 0.000000, 0.000000, 0.036720) 38 O ( 0.000000, 0.000000, -0.008094) 39 O ( 0.000000, 0.000000, 0.007278) 40 O ( 0.000000, 0.000000, 0.007338) 41 O ( 0.000000, 0.000000, 0.185747) 42 O ( 0.000000, 0.000000, 0.004612) 43 O ( 0.000000, 0.000000, 0.004446) 44 O ( 0.000000, 0.000000, -0.023809) 45 O ( 0.000000, 0.000000, -0.023805) 46 O ( 0.000000, 0.000000, -0.170656) 47 Ru ( 0.000000, 0.000000, -0.068440) 48 Ru ( 0.000000, 0.000000, 0.575484) 49 Ru ( 0.000000, 0.000000, -0.048748) 50 Ru ( 0.000000, 0.000000, 0.002471) 51 Ru ( 0.000000, 0.000000, 0.020547) 52 Ru ( 0.000000, 0.000000, -0.194174) 53 Ru ( 0.000000, 0.000000, -0.015089) 54 Ru ( 0.000000, 0.000000, -0.907105) 55 Ru ( 0.000000, 0.000000, -0.069361) 56 Ru ( 0.000000, 0.000000, -0.714825) 57 Ru ( 0.000000, 0.000000, -0.048399) 58 Ru ( 0.000000, 0.000000, 0.011365) 59 Ru ( 0.000000, 0.000000, 0.023252) 60 Ru ( 0.000000, 0.000000, -0.015180) 61 Ru ( 0.000000, 0.000000, 0.307305) 62 Ru ( 0.000000, 0.000000, -0.715126) 63 Ru ( 0.000000, 0.000000, -0.005864) 64 Ru ( 0.000000, 0.000000, 0.011831) 65 Ru ( 0.000000, 0.000000, -0.186114) 66 Ru ( 0.000000, 0.000000, -0.244618) 67 O ( 0.000000, 0.000000, -0.021651) 68 O ( 0.000000, 0.000000, -0.022024) 69 O ( 0.000000, 0.000000, -0.012152) 70 Ni ( 0.000000, 0.000000, 0.511267) 71 Ni ( 0.000000, 0.000000, 0.510251) 72 Ni ( 0.000000, 0.000000, 0.776380) 73 Ni ( 0.000000, 0.000000, 0.779669) Energy contributions relative to reference atoms: (reference = -2732704.271245) Kinetic: +386.395035 Potential: -537.627977 External: +0.000000 XC: -388.450379 Entropy (-ST): -1.666911 Local: +24.955725 -------------------------- Free energy: -516.394508 Extrapolated: -515.561052 Dipole-layer corrected work functions: 5.669589, 6.940676 eV Spin contamination: 4.586238 electrons Fermi level: -6.30513 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.35799 0.20972 -6.35199 0.20501 0 341 -6.34556 0.19990 -6.33998 0.19542 0 342 -6.31652 0.17615 -6.33107 0.18816 0 343 -6.28436 0.14942 -6.26422 0.13304 1 340 -6.35326 0.20602 -6.36523 0.21530 1 341 -6.33237 0.18922 -6.32492 0.18310 1 342 -6.29169 0.15548 -6.28237 0.14778 1 343 -6.24557 0.11845 -6.22842 0.10570 No gap Forces in eV/Ang: 0 O 0.00003 -0.00593 -0.39343 1 O 0.00099 0.08434 0.49261 2 O -0.49643 0.00004 -0.66664 3 O 0.49647 -0.00009 -0.66639 4 O -0.00209 0.02931 -0.00929 5 O -0.00188 0.13906 0.37940 6 O 0.07416 0.00014 -0.22592 7 O -0.07679 -0.00038 -0.23107 8 O 0.01867 -0.10334 -0.14639 9 O -0.00549 -0.01915 -0.02332 10 O 0.00805 0.00103 -0.01938 11 O -0.01616 0.00035 -0.01701 12 O 0.00483 0.04177 0.01982 13 O -0.18984 -0.00614 -0.04548 14 O -0.00012 0.00377 -0.39332 15 O 0.00093 -0.08332 0.49413 16 O -0.48620 0.01185 -0.66461 17 O 0.48638 0.01194 -0.66451 18 O -0.00566 -0.03338 -0.01078 19 O -0.00029 -0.15336 0.38182 20 O 0.08727 -0.10692 -0.17026 21 O -0.08786 -0.10586 -0.17396 22 O -0.00148 0.10387 -0.14940 23 O -0.00770 0.00868 -0.03034 24 O -0.15940 -0.00499 0.02975 25 O 0.15398 -0.00412 0.02371 26 O 0.00984 -0.05318 0.02310 27 O -0.07578 0.01598 -0.05347 28 O 0.07922 0.00808 -0.05068 29 O -0.00024 -0.00087 -0.32744 30 O 0.00004 0.00018 0.62828 31 O -0.48633 -0.01187 -0.66465 32 O 0.48634 -0.01192 -0.66458 33 O -0.00037 0.00031 -0.18511 34 O -0.00168 -0.00647 0.19307 35 O 0.08769 0.10489 -0.17178 36 O -0.08853 0.10467 -0.17415 37 O -0.00575 -0.00217 -0.23839 38 O -0.00310 -0.00264 0.18859 39 O -0.15914 0.00198 0.03214 40 O 0.15240 0.00181 0.02638 41 O -0.01144 0.00233 -0.01748 42 O -0.08416 -0.03046 -0.05549 43 O 0.07609 -0.01837 -0.05508 44 O 0.00032 0.02445 1.39154 45 O -0.00004 -0.02421 1.39140 46 O 0.00011 0.00021 1.32395 47 Ru -0.00000 -0.00869 1.68123 48 Ru -0.00112 -0.00025 -2.41574 49 Ru -0.00341 -0.05331 0.59438 50 Ru 0.00037 0.00045 -0.25781 51 Ru -0.00134 -0.05801 0.02346 52 Ru -0.01300 0.00263 -0.01760 53 Ru 0.00524 0.12675 0.17672 54 Ru 0.02461 -0.00310 0.20007 55 Ru 0.00010 0.00851 1.68091 56 Ru -0.00037 0.02408 -2.48956 57 Ru -0.00296 0.05021 0.59988 58 Ru 0.00166 0.01206 -0.22887 59 Ru -0.00586 0.05796 0.02695 60 Ru 0.00399 -0.14317 0.18829 61 Ru -0.00008 0.00007 1.62495 62 Ru -0.00025 -0.02451 -2.48989 63 Ru -0.00118 -0.00009 1.14822 64 Ru 0.00168 -0.00843 -0.22892 65 Ru -0.00288 0.00244 0.11346 66 Ru -0.01822 -0.00313 -0.03867 67 O 0.00115 0.01218 -0.07292 68 O -0.01803 0.00070 -0.07403 69 O 0.22960 0.01028 -0.06717 70 Ni -0.00235 0.02434 0.07414 71 Ni -0.00975 -0.02214 0.07568 72 Ni -0.00370 -0.05418 0.03311 73 Ni -0.00354 0.04981 0.02958 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ni O O O O Ru Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195439 0.058786 20.138439 ( 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 -0.010466 -0.010475 23.368859 ( 0.0000, 0.0000, 0.0000) 9 O 3.192088 0.053698 22.721504 ( 0.0000, 0.0000, 0.0000) 10 O 1.239732 1.550187 21.435825 ( 0.0000, 0.0000, 0.0000) 11 O 5.148658 1.551360 21.430729 ( 0.0000, 0.0000, 0.0000) 12 O -0.018916 0.090633 25.834949 ( 0.0000, 0.0000, 0.0000) 13 O 4.435317 1.553695 24.583173 ( 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 3.195208 3.048577 20.139223 ( 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 -0.007454 3.113016 23.368467 ( 0.0000, 0.0000, 0.0000) 23 O 3.190756 3.050876 22.722755 ( 0.0000, 0.0000, 0.0000) 24 O 1.233251 4.656536 21.375646 ( 0.0000, 0.0000, 0.0000) 25 O 5.159134 4.656975 21.374714 ( 0.0000, 0.0000, 0.0000) 26 O -0.016437 3.013012 25.834339 ( 0.0000, 0.0000, 0.0000) 27 O 4.408990 4.704361 24.638710 ( 0.0000, 0.0000, 0.0000) 28 O 1.975311 4.710277 24.637462 ( 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 3.196963 6.216986 20.083865 ( 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 -0.002072 6.215637 23.312194 ( 0.0000, 0.0000, 0.0000) 38 O 3.197665 6.216138 22.553892 ( 0.0000, 0.0000, 0.0000) 39 O 1.233151 7.775326 21.374896 ( 0.0000, 0.0000, 0.0000) 40 O 5.158149 7.774553 21.373529 ( 0.0000, 0.0000, 0.0000) 41 O -0.001695 6.213560 25.732446 ( 0.0000, 0.0000, 0.0000) 42 O 4.409800 7.719267 24.642352 ( 0.0000, 0.0000, 0.0000) 43 O 1.975175 7.722342 24.636053 ( 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 -0.003234 -0.021154 21.452597 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194532 1.552938 21.441410 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187890 -0.043361 24.766875 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011488 1.551587 24.751934 ( 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 -0.002387 3.125464 21.452192 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188992 3.144289 24.768866 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001379 6.215789 21.451348 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194286 6.214305 24.329239 ( 0.0000, 0.0000, 0.0000) 67 O 3.175362 2.995535 26.455360 ( 0.0000, 0.0000, 0.0000) 68 O 3.190129 0.103715 26.452838 ( 0.0000, 0.0000, 0.0000) 69 O 1.936593 1.546321 24.588608 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.006346 7.728607 24.600591 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004881 4.699411 24.599186 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.195533 7.807010 21.347174 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.196119 4.625414 21.347956 ( 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 22:17:55 -3.17 +inf -516.198562 3 1 +0.5600 iter: 2 22:18:54 -1.80 -2.23 -577.108204 3 1 +0.8689 iter: 3 22:19:53 -1.92 -1.28 -515.714788 4 1 +0.8012 iter: 4 22:20:52 -2.86 -2.37 -515.565960 3 1 +0.1135 iter: 5 22:21:51 -3.22 -2.85 -515.581011 3 1 -0.0974 iter: 6 22:22:49 -3.51 -3.07 -515.577768 3 1 -0.0596 iter: 7 22:23:48 -3.90 -3.25 -515.580805 3 1 -0.0198 iter: 8 22:24:47 -4.37 -3.11 -515.565801 3 1 -0.0486 iter: 9 22:25:45 -4.90 -3.28 -515.567808 2 1 -0.0340 iter: 10 22:26:44 -5.24 -3.70 -515.567357 2 1 -0.0243 iter: 11 22:27:43 -5.41 -3.67 -515.567309 2 1 -0.0324 iter: 12 22:28:41 -5.51 -3.60 -515.572091 3 1 +0.0247 iter: 13 22:29:40 -5.43 -3.42 -515.566841 3 1 -0.0064 iter: 14 22:30:39 -5.76 -3.77 -515.567062 2 1 -0.0306 iter: 15 22:31:37 -5.58 -3.51 -515.569406 2 1 -0.0265 iter: 16 22:32:36 -5.98 -3.80 -515.567627 2 1 -0.0355 iter: 17 22:33:34 -6.31 -3.79 -515.567739 2 1 -0.0371 iter: 18 22:34:33 -6.33 -3.81 -515.567807 2 1 -0.0214 iter: 19 22:35:32 -6.49 -3.97 -515.567290 2 1 -0.0262 iter: 20 22:36:30 -6.45 -3.91 -515.567887 2 1 -0.0188 iter: 21 22:37:29 -6.18 -4.05 -515.567422 2 1 -0.0225 iter: 22 22:38:28 -5.93 -3.98 -515.568818 2 1 -0.0094 iter: 23 22:39:26 -5.99 -3.95 -515.567005 2 1 -0.0189 iter: 24 22:40:25 -6.14 -3.90 -515.567738 2 1 -0.0074 iter: 25 22:41:24 -6.37 -4.46 -515.567775 2 1 +0.0007 iter: 26 22:42:22 -6.87 -4.32 -515.567627 2 1 +0.0012 iter: 27 22:43:21 -7.34 -4.46 -515.567475 2 1 -0.0002 iter: 28 22:44:19 -8.04 -4.50 -515.567544 2 1 +0.0003 Converged after 28 iterations. Dipole moment: (-54.687784, -64.759131, -0.412563) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.016979) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002208) 1 O ( 0.000000, 0.000000, -0.010588) 2 O ( 0.000000, 0.000000, -0.002630) 3 O ( 0.000000, 0.000000, -0.002620) 4 O ( 0.000000, 0.000000, 0.025492) 5 O ( 0.000000, 0.000000, -0.006788) 6 O ( 0.000000, 0.000000, 0.000242) 7 O ( 0.000000, 0.000000, 0.000307) 8 O ( 0.000000, 0.000000, 0.022807) 9 O ( 0.000000, 0.000000, 0.010353) 10 O ( 0.000000, 0.000000, -0.005375) 11 O ( 0.000000, 0.000000, -0.005321) 12 O ( 0.000000, 0.000000, -0.182286) 13 O ( 0.000000, 0.000000, -0.012072) 14 O ( 0.000000, 0.000000, 0.002154) 15 O ( 0.000000, 0.000000, -0.010583) 16 O ( 0.000000, 0.000000, 0.007496) 17 O ( 0.000000, 0.000000, 0.007498) 18 O ( 0.000000, 0.000000, 0.025565) 19 O ( 0.000000, 0.000000, -0.006849) 20 O ( 0.000000, 0.000000, 0.001017) 21 O ( 0.000000, 0.000000, 0.001003) 22 O ( 0.000000, 0.000000, 0.022978) 23 O ( 0.000000, 0.000000, 0.010620) 24 O ( 0.000000, 0.000000, 0.007752) 25 O ( 0.000000, 0.000000, 0.007856) 26 O ( 0.000000, 0.000000, -0.181301) 27 O ( 0.000000, 0.000000, 0.004390) 28 O ( 0.000000, 0.000000, 0.004736) 29 O ( 0.000000, 0.000000, 0.004962) 30 O ( 0.000000, 0.000000, -0.013620) 31 O ( 0.000000, 0.000000, 0.007524) 32 O ( 0.000000, 0.000000, 0.007516) 33 O ( 0.000000, 0.000000, 0.060559) 34 O ( 0.000000, 0.000000, 0.006251) 35 O ( 0.000000, 0.000000, 0.000984) 36 O ( 0.000000, 0.000000, 0.001002) 37 O ( 0.000000, 0.000000, 0.036634) 38 O ( 0.000000, 0.000000, -0.007020) 39 O ( 0.000000, 0.000000, 0.007607) 40 O ( 0.000000, 0.000000, 0.007670) 41 O ( 0.000000, 0.000000, 0.182224) 42 O ( 0.000000, 0.000000, 0.004694) 43 O ( 0.000000, 0.000000, 0.004511) 44 O ( 0.000000, 0.000000, -0.018051) 45 O ( 0.000000, 0.000000, -0.018042) 46 O ( 0.000000, 0.000000, -0.158228) 47 Ru ( 0.000000, 0.000000, -0.071809) 48 Ru ( 0.000000, 0.000000, 0.562929) 49 Ru ( 0.000000, 0.000000, -0.048595) 50 Ru ( 0.000000, 0.000000, 0.003403) 51 Ru ( 0.000000, 0.000000, 0.021046) 52 Ru ( 0.000000, 0.000000, -0.196816) 53 Ru ( 0.000000, 0.000000, -0.014271) 54 Ru ( 0.000000, 0.000000, -0.901285) 55 Ru ( 0.000000, 0.000000, -0.072557) 56 Ru ( 0.000000, 0.000000, -0.664687) 57 Ru ( 0.000000, 0.000000, -0.048208) 58 Ru ( 0.000000, 0.000000, 0.009145) 59 Ru ( 0.000000, 0.000000, 0.023712) 60 Ru ( 0.000000, 0.000000, -0.014349) 61 Ru ( 0.000000, 0.000000, 0.327261) 62 Ru ( 0.000000, 0.000000, -0.665018) 63 Ru ( 0.000000, 0.000000, -0.003922) 64 Ru ( 0.000000, 0.000000, 0.009605) 65 Ru ( 0.000000, 0.000000, -0.184625) 66 Ru ( 0.000000, 0.000000, -0.239523) 67 O ( 0.000000, 0.000000, -0.020427) 68 O ( 0.000000, 0.000000, -0.020778) 69 O ( 0.000000, 0.000000, -0.012806) 70 Ni ( 0.000000, 0.000000, 0.511730) 71 Ni ( 0.000000, 0.000000, 0.510770) 72 Ni ( 0.000000, 0.000000, 0.778877) 73 Ni ( 0.000000, 0.000000, 0.782197) Energy contributions relative to reference atoms: (reference = -2732704.271245) Kinetic: +387.785153 Potential: -538.818938 External: +0.000000 XC: -388.647081 Entropy (-ST): -1.669631 Local: +24.948138 -------------------------- Free energy: -516.402360 Extrapolated: -515.567544 Dipole-layer corrected work functions: 5.671860, 6.923542 eV Spin contamination: 4.624700 electrons Fermi level: -6.29770 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.35364 0.21210 -6.34017 0.20153 0 341 -6.33642 0.19853 -6.32946 0.19291 0 342 -6.31749 0.18310 -6.32114 0.18611 0 343 -6.27768 0.15004 -6.25538 0.13191 1 340 -6.35051 0.20968 -6.35490 0.21307 1 341 -6.32557 0.18974 -6.31503 0.18107 1 342 -6.28625 0.15713 -6.27330 0.14643 1 343 -6.24036 0.12015 -6.21893 0.10422 No gap Forces in eV/Ang: 0 O 0.00001 -0.00536 -0.39233 1 O 0.00097 0.08095 0.49550 2 O -0.49766 0.00003 -0.66564 3 O 0.49771 -0.00009 -0.66538 4 O -0.00237 0.02268 -0.00754 5 O -0.00199 0.13847 0.37668 6 O 0.07542 0.00011 -0.22636 7 O -0.07809 -0.00047 -0.23172 8 O 0.02143 -0.08910 -0.10219 9 O -0.00552 -0.02226 -0.03692 10 O 0.00540 0.00081 -0.02010 11 O -0.01400 -0.00019 -0.01645 12 O 0.00531 0.03794 0.03549 13 O -0.13317 -0.00666 -0.03050 14 O -0.00014 0.00322 -0.39221 15 O 0.00094 -0.07987 0.49713 16 O -0.48077 0.01259 -0.66314 17 O 0.48095 0.01268 -0.66303 18 O -0.00572 -0.02517 -0.00935 19 O -0.00043 -0.15282 0.37898 20 O 0.08776 -0.10953 -0.17170 21 O -0.08840 -0.10838 -0.17551 22 O 0.00230 0.08603 -0.10976 23 O -0.00770 0.01225 -0.04462 24 O -0.11875 0.00159 0.01913 25 O 0.10635 0.00164 0.01397 26 O 0.01004 -0.05046 0.03800 27 O -0.04874 0.00162 -0.04523 28 O 0.04509 -0.00044 -0.04266 29 O -0.00028 -0.00085 -0.32465 30 O 0.00005 0.00013 0.61382 31 O -0.48091 -0.01261 -0.66320 32 O 0.48093 -0.01266 -0.66312 33 O -0.00173 0.00017 -0.11412 34 O -0.00161 -0.00633 0.18584 35 O 0.08816 0.10746 -0.17329 36 O -0.08906 0.10719 -0.17572 37 O -0.00620 -0.00223 -0.16756 38 O -0.00339 -0.00152 0.09076 39 O -0.11790 -0.00520 0.02158 40 O 0.10635 -0.00550 0.01718 41 O -0.01111 0.00248 -0.00816 42 O -0.05630 -0.02432 -0.04652 43 O 0.04344 -0.01068 -0.04728 44 O 0.00033 0.03307 1.39655 45 O -0.00004 -0.03282 1.39646 46 O 0.00013 0.00023 1.33182 47 Ru -0.00000 -0.00470 1.68409 48 Ru -0.00114 -0.00027 -2.42554 49 Ru -0.00331 -0.05306 0.59040 50 Ru 0.00048 0.00053 -0.25609 51 Ru -0.00223 -0.00774 0.00730 52 Ru -0.00984 0.00031 -0.00459 53 Ru 0.00805 0.05255 0.02027 54 Ru 0.02249 -0.00197 0.09221 55 Ru 0.00010 0.00453 1.68377 56 Ru -0.00040 0.02287 -2.48170 57 Ru -0.00296 0.04963 0.59550 58 Ru 0.00176 0.01512 -0.22839 59 Ru -0.00564 0.00804 0.00980 60 Ru 0.00928 -0.06522 0.02464 61 Ru -0.00008 0.00007 1.61797 62 Ru -0.00029 -0.02329 -2.48203 63 Ru -0.00116 0.00004 1.11386 64 Ru 0.00177 -0.01162 -0.22855 65 Ru -0.00292 0.00076 0.04473 66 Ru -0.01246 -0.00610 0.02836 67 O -0.00019 0.00601 0.07286 68 O -0.01388 0.00480 0.07205 69 O 0.16553 0.00747 -0.06304 70 Ni -0.00222 -0.00432 0.05677 71 Ni -0.00817 0.00537 0.05853 72 Ni -0.00353 -0.03587 0.02798 73 Ni -0.00337 0.03172 0.02510 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ni O O O O Ru Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195346 0.059741 20.138125 ( 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 -0.009628 -0.014142 23.364453 ( 0.0000, 0.0000, 0.0000) 9 O 3.191868 0.052829 22.720124 ( 0.0000, 0.0000, 0.0000) 10 O 1.239967 1.550221 21.435026 ( 0.0000, 0.0000, 0.0000) 11 O 5.148082 1.551356 21.430066 ( 0.0000, 0.0000, 0.0000) 12 O -0.018707 0.092179 25.836257 ( 0.0000, 0.0000, 0.0000) 13 O 4.429583 1.553432 24.581845 ( 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 3.194979 3.047511 20.138839 ( 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 -0.007389 3.116586 23.363792 ( 0.0000, 0.0000, 0.0000) 23 O 3.190448 3.051341 22.721071 ( 0.0000, 0.0000, 0.0000) 24 O 1.228208 4.656552 21.376487 ( 0.0000, 0.0000, 0.0000) 25 O 5.163730 4.657000 21.375343 ( 0.0000, 0.0000, 0.0000) 26 O -0.016037 3.010973 25.835753 ( 0.0000, 0.0000, 0.0000) 27 O 4.406846 4.704528 24.636841 ( 0.0000, 0.0000, 0.0000) 28 O 1.977360 4.710320 24.635698 ( 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 3.196903 6.216994 20.078791 ( 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 -0.002317 6.215548 23.304982 ( 0.0000, 0.0000, 0.0000) 38 O 3.197531 6.216069 22.558223 ( 0.0000, 0.0000, 0.0000) 39 O 1.228138 7.775169 21.375835 ( 0.0000, 0.0000, 0.0000) 40 O 5.162734 7.774386 21.374283 ( 0.0000, 0.0000, 0.0000) 41 O -0.002142 6.213658 25.732053 ( 0.0000, 0.0000, 0.0000) 42 O 4.407348 7.718250 24.640426 ( 0.0000, 0.0000, 0.0000) 43 O 1.977147 7.721859 24.634105 ( 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 -0.003317 -0.021823 21.453005 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194115 1.552967 21.441134 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.188192 -0.040728 24.768804 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010572 1.551500 24.756395 ( 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 -0.002614 3.126143 21.452706 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189325 3.141123 24.771021 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001495 6.215832 21.453629 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193746 6.214082 24.329896 ( 0.0000, 0.0000, 0.0000) 67 O 3.175364 2.995819 26.457234 ( 0.0000, 0.0000, 0.0000) 68 O 3.189544 0.103878 26.454678 ( 0.0000, 0.0000, 0.0000) 69 O 1.943675 1.546640 24.586056 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.006436 7.728638 24.602986 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005219 4.699430 24.601651 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.195391 7.805444 21.348331 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.195983 4.626812 21.348993 ( 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 22:46:34 -2.85 +inf -515.666558 3 1 -0.1806 iter: 2 22:47:33 -3.00 -2.71 -516.340196 3 1 +0.9530 iter: 3 22:48:32 -2.94 -2.21 -516.504563 3 1 +0.0485 iter: 4 22:49:31 -3.15 -2.09 -515.587286 3 1 +0.0837 iter: 5 22:50:29 -4.00 -3.09 -515.585156 2 1 +0.0888 iter: 6 22:51:28 -4.49 -3.19 -515.577507 3 1 +0.0905 iter: 7 22:52:27 -4.93 -3.42 -515.573398 2 1 +0.0747 iter: 8 22:53:26 -5.01 -3.58 -515.576391 2 1 +0.0935 iter: 9 22:54:25 -5.18 -3.48 -515.575742 2 1 +0.0886 iter: 10 22:55:23 -5.39 -3.59 -515.574349 3 1 +0.0846 iter: 11 22:56:22 -5.57 -3.78 -515.574336 2 1 +0.0661 iter: 12 22:57:21 -6.04 -3.96 -515.574207 2 1 +0.0571 iter: 13 22:58:19 -5.94 -3.86 -515.576692 2 1 +0.0795 iter: 14 22:59:18 -5.95 -3.65 -515.573777 2 1 +0.0705 iter: 15 23:00:17 -6.49 -3.97 -515.574982 2 1 +0.0821 iter: 16 23:01:15 -6.62 -3.97 -515.575206 2 1 +0.0849 iter: 17 23:02:14 -6.35 -3.88 -515.575016 2 1 +0.0861 iter: 18 23:03:13 -6.34 -4.00 -515.574767 2 1 +0.0799 iter: 19 23:04:12 -6.73 -4.28 -515.574515 2 1 +0.0772 iter: 20 23:05:16 -6.92 -4.28 -515.575312 2 1 +0.0833 iter: 21 23:06:15 -6.96 -4.09 -515.574686 2 1 +0.0847 iter: 22 23:07:14 -7.11 -4.41 -515.574902 2 1 +0.0891 iter: 23 23:08:13 -7.21 -4.34 -515.574958 2 1 +0.0864 iter: 24 23:09:11 -7.39 -4.38 -515.575032 2 1 +0.0872 iter: 25 23:10:10 -7.27 -4.44 -515.575209 2 1 +0.0911 iter: 26 23:11:09 -7.03 -4.37 -515.574715 2 1 +0.0905 iter: 27 23:12:07 -7.07 -4.27 -515.575170 2 1 +0.0963 iter: 28 23:13:06 -7.49 -4.70 -515.575111 2 1 +0.0959 Converged after 28 iterations. Dipole moment: (-54.741314, -64.639446, -0.408373) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.080200) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002156) 1 O ( 0.000000, 0.000000, -0.010437) 2 O ( 0.000000, 0.000000, -0.003073) 3 O ( 0.000000, 0.000000, -0.003062) 4 O ( 0.000000, 0.000000, 0.025448) 5 O ( 0.000000, 0.000000, -0.007045) 6 O ( 0.000000, 0.000000, 0.000360) 7 O ( 0.000000, 0.000000, 0.000433) 8 O ( 0.000000, 0.000000, 0.023794) 9 O ( 0.000000, 0.000000, 0.010447) 10 O ( 0.000000, 0.000000, -0.005501) 11 O ( 0.000000, 0.000000, -0.005478) 12 O ( 0.000000, 0.000000, -0.185483) 13 O ( 0.000000, 0.000000, -0.013236) 14 O ( 0.000000, 0.000000, 0.002110) 15 O ( 0.000000, 0.000000, -0.010429) 16 O ( 0.000000, 0.000000, 0.007742) 17 O ( 0.000000, 0.000000, 0.007742) 18 O ( 0.000000, 0.000000, 0.025555) 19 O ( 0.000000, 0.000000, -0.007101) 20 O ( 0.000000, 0.000000, 0.001089) 21 O ( 0.000000, 0.000000, 0.001078) 22 O ( 0.000000, 0.000000, 0.023930) 23 O ( 0.000000, 0.000000, 0.010755) 24 O ( 0.000000, 0.000000, 0.008541) 25 O ( 0.000000, 0.000000, 0.008691) 26 O ( 0.000000, 0.000000, -0.184619) 27 O ( 0.000000, 0.000000, 0.004870) 28 O ( 0.000000, 0.000000, 0.005173) 29 O ( 0.000000, 0.000000, 0.005543) 30 O ( 0.000000, 0.000000, -0.013197) 31 O ( 0.000000, 0.000000, 0.007765) 32 O ( 0.000000, 0.000000, 0.007756) 33 O ( 0.000000, 0.000000, 0.059198) 34 O ( 0.000000, 0.000000, 0.006468) 35 O ( 0.000000, 0.000000, 0.001061) 36 O ( 0.000000, 0.000000, 0.001080) 37 O ( 0.000000, 0.000000, 0.038929) 38 O ( 0.000000, 0.000000, -0.005700) 39 O ( 0.000000, 0.000000, 0.008403) 40 O ( 0.000000, 0.000000, 0.008507) 41 O ( 0.000000, 0.000000, 0.194851) 42 O ( 0.000000, 0.000000, 0.005178) 43 O ( 0.000000, 0.000000, 0.004950) 44 O ( 0.000000, 0.000000, -0.015751) 45 O ( 0.000000, 0.000000, -0.015739) 46 O ( 0.000000, 0.000000, -0.155582) 47 Ru ( 0.000000, 0.000000, -0.078378) 48 Ru ( 0.000000, 0.000000, 0.563858) 49 Ru ( 0.000000, 0.000000, -0.049679) 50 Ru ( 0.000000, 0.000000, 0.005407) 51 Ru ( 0.000000, 0.000000, 0.025990) 52 Ru ( 0.000000, 0.000000, -0.207190) 53 Ru ( 0.000000, 0.000000, -0.013682) 54 Ru ( 0.000000, 0.000000, -0.932680) 55 Ru ( 0.000000, 0.000000, -0.078971) 56 Ru ( 0.000000, 0.000000, -0.649460) 57 Ru ( 0.000000, 0.000000, -0.049279) 58 Ru ( 0.000000, 0.000000, 0.007794) 59 Ru ( 0.000000, 0.000000, 0.028692) 60 Ru ( 0.000000, 0.000000, -0.013712) 61 Ru ( 0.000000, 0.000000, 0.342711) 62 Ru ( 0.000000, 0.000000, -0.649783) 63 Ru ( 0.000000, 0.000000, -0.009919) 64 Ru ( 0.000000, 0.000000, 0.008245) 65 Ru ( 0.000000, 0.000000, -0.183746) 66 Ru ( 0.000000, 0.000000, -0.236683) 67 O ( 0.000000, 0.000000, -0.019876) 68 O ( 0.000000, 0.000000, -0.020203) 69 O ( 0.000000, 0.000000, -0.014017) 70 Ni ( 0.000000, 0.000000, 0.537416) 71 Ni ( 0.000000, 0.000000, 0.536782) 72 Ni ( 0.000000, 0.000000, 0.792540) 73 Ni ( 0.000000, 0.000000, 0.796029) Energy contributions relative to reference atoms: (reference = -2732704.271245) Kinetic: +390.163034 Potential: -540.798964 External: +0.000000 XC: -389.037501 Entropy (-ST): -1.667252 Local: +24.931947 -------------------------- Free energy: -516.408737 Extrapolated: -515.575111 Dipole-layer corrected work functions: 5.672158, 6.911128 eV Spin contamination: 4.663339 electrons Fermi level: -6.29164 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.35334 0.21651 -6.32577 0.19484 0 341 -6.32726 0.19604 -6.31980 0.18998 0 342 -6.31974 0.18992 -6.31520 0.18621 0 343 -6.27278 0.15099 -6.24783 0.13073 1 340 -6.34906 0.21324 -6.34607 0.21093 1 341 -6.31765 0.18822 -6.30783 0.18013 1 342 -6.28166 0.15836 -6.26401 0.14378 1 343 -6.23567 0.12120 -6.21103 0.10291 No gap Forces in eV/Ang: 0 O -0.00004 -0.00500 -0.39274 1 O 0.00098 0.08090 0.49540 2 O -0.49865 0.00003 -0.66585 3 O 0.49872 -0.00009 -0.66556 4 O -0.00274 -0.00604 -0.00033 5 O -0.00247 0.13829 0.37545 6 O 0.07590 0.00002 -0.22887 7 O -0.07871 -0.00067 -0.23459 8 O 0.02439 -0.02595 0.02521 9 O -0.00464 -0.02395 -0.02965 10 O 0.00067 0.00061 -0.01844 11 O -0.00895 -0.00164 -0.01251 12 O 0.00498 0.03090 0.05234 13 O 0.04477 -0.00561 -0.01907 14 O -0.00017 0.00292 -0.39263 15 O 0.00100 -0.07968 0.49732 16 O -0.47695 0.01325 -0.66367 17 O 0.47715 0.01333 -0.66355 18 O -0.00489 0.00747 -0.00234 19 O -0.00085 -0.15274 0.37789 20 O 0.09210 -0.11330 -0.17452 21 O -0.09290 -0.11199 -0.17860 22 O 0.01768 0.01740 0.01744 23 O -0.00665 0.01631 -0.03457 24 O -0.00924 0.00639 -0.00542 25 O -0.00908 0.00602 -0.00337 26 O 0.00853 -0.04203 0.05302 27 O -0.00444 -0.03462 -0.02815 28 O -0.01080 -0.02919 -0.02418 29 O -0.00033 -0.00080 -0.32369 30 O 0.00007 0.00007 0.61265 31 O -0.47712 -0.01328 -0.66372 32 O 0.47714 -0.01330 -0.66364 33 O -0.00461 -0.00062 0.02729 34 O -0.00159 -0.00615 0.18586 35 O 0.09246 0.11116 -0.17619 36 O -0.09349 0.11079 -0.17881 37 O -0.00788 -0.00212 0.02335 38 O -0.00385 -0.00025 -0.08344 39 O -0.01140 -0.00736 -0.00158 40 O -0.01169 -0.00965 0.00091 41 O -0.00941 0.00195 0.00873 42 O -0.00611 0.00341 -0.02626 43 O -0.00755 0.01613 -0.02946 44 O 0.00036 0.03874 1.39372 45 O -0.00005 -0.03854 1.39360 46 O 0.00013 0.00030 1.33174 47 Ru -0.00002 -0.00411 1.68675 48 Ru -0.00120 -0.00027 -2.43126 49 Ru -0.00327 -0.04657 0.59171 50 Ru 0.00092 0.00077 -0.26087 51 Ru -0.00403 0.03104 -0.01740 52 Ru -0.00648 -0.00296 -0.00327 53 Ru 0.00976 -0.00559 0.00573 54 Ru 0.01811 -0.00255 -0.01583 55 Ru 0.00009 0.00395 1.68644 56 Ru -0.00043 0.02536 -2.48070 57 Ru -0.00319 0.04243 0.59588 58 Ru 0.00200 0.02094 -0.23242 59 Ru -0.00634 -0.03175 -0.01837 60 Ru 0.01179 -0.00437 0.00184 61 Ru -0.00010 0.00007 1.61659 62 Ru -0.00036 -0.02580 -2.48102 63 Ru -0.00116 0.00038 1.05698 64 Ru 0.00201 -0.01784 -0.23265 65 Ru -0.00556 -0.00178 -0.04757 66 Ru -0.00692 -0.01080 0.08436 67 O -0.00028 0.01044 0.10224 68 O -0.02228 0.00097 0.08569 69 O -0.02294 0.01027 -0.06003 70 Ni -0.00185 -0.02947 0.00617 71 Ni -0.00442 0.02698 0.00870 72 Ni -0.00415 -0.00534 0.01329 73 Ni -0.00393 0.00169 0.01132 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ni O O O O Ru Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195303 0.059715 20.138101 ( 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 -0.009241 -0.014726 23.364512 ( 0.0000, 0.0000, 0.0000) 9 O 3.191790 0.052447 22.719652 ( 0.0000, 0.0000, 0.0000) 10 O 1.239993 1.550231 21.434723 ( 0.0000, 0.0000, 0.0000) 11 O 5.147921 1.551333 21.429852 ( 0.0000, 0.0000, 0.0000) 12 O -0.018626 0.092706 25.837046 ( 0.0000, 0.0000, 0.0000) 13 O 4.429832 1.553339 24.581479 ( 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 3.194898 3.047549 20.138783 ( 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 -0.007139 3.117049 23.363733 ( 0.0000, 0.0000, 0.0000) 23 O 3.190337 3.051592 22.720514 ( 0.0000, 0.0000, 0.0000) 24 O 1.227748 4.656633 21.376471 ( 0.0000, 0.0000, 0.0000) 25 O 5.163917 4.657077 21.375344 ( 0.0000, 0.0000, 0.0000) 26 O -0.015895 3.010263 25.836558 ( 0.0000, 0.0000, 0.0000) 27 O 4.406627 4.704066 24.636329 ( 0.0000, 0.0000, 0.0000) 28 O 1.977368 4.709920 24.635248 ( 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 3.196837 6.216986 20.078800 ( 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 -0.002441 6.215513 23.304825 ( 0.0000, 0.0000, 0.0000) 38 O 3.197469 6.216060 22.557418 ( 0.0000, 0.0000, 0.0000) 39 O 1.227648 7.775068 21.375879 ( 0.0000, 0.0000, 0.0000) 40 O 5.162880 7.774251 21.374350 ( 0.0000, 0.0000, 0.0000) 41 O -0.002300 6.213691 25.732142 ( 0.0000, 0.0000, 0.0000) 42 O 4.407087 7.718236 24.639937 ( 0.0000, 0.0000, 0.0000) 43 O 1.977195 7.722052 24.633571 ( 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 -0.003378 -0.021498 21.452804 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193996 1.552930 21.441051 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.188342 -0.040548 24.769247 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010263 1.551458 24.756579 ( 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 -0.002717 3.125808 21.452499 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189502 3.140766 24.771433 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001581 6.215811 21.453182 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193610 6.213921 24.331022 ( 0.0000, 0.0000, 0.0000) 67 O 3.175363 2.995994 26.458547 ( 0.0000, 0.0000, 0.0000) 68 O 3.189188 0.103893 26.455752 ( 0.0000, 0.0000, 0.0000) 69 O 1.943819 1.546808 24.585059 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.006467 7.728267 24.603227 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005303 4.699770 24.601931 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.195324 7.805256 21.348589 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.195920 4.626939 21.349215 ( 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 23:15:20 -4.34 +inf -515.584456 3 1 +0.1371 iter: 2 23:16:18 -3.94 -3.28 -515.933253 2 1 -0.2114 iter: 3 23:17:17 -3.85 -2.31 -515.588449 3 1 -0.1038 iter: 4 23:18:16 -4.73 -2.99 -515.589133 2 1 -0.0639 iter: 5 23:19:15 -5.19 -3.02 -515.591485 2 1 -0.0613 iter: 6 23:20:14 -5.60 -3.00 -515.592578 2 1 -0.0557 iter: 7 23:21:12 -5.25 -2.99 -515.586537 3 1 -0.0490 iter: 8 23:22:11 -4.85 -3.17 -515.587363 3 1 +0.0672 iter: 9 23:23:10 -4.58 -3.23 -515.585789 3 1 +0.0031 iter: 10 23:24:08 -4.88 -2.99 -515.577070 3 1 +0.0656 iter: 11 23:25:07 -5.28 -3.87 -515.575541 2 1 +0.0876 iter: 12 23:26:06 -5.50 -3.72 -515.575933 2 1 +0.1120 iter: 13 23:27:04 -5.70 -4.12 -515.575952 2 1 +0.1305 iter: 14 23:28:03 -5.81 -4.14 -515.575686 2 1 +0.1412 iter: 15 23:29:01 -6.08 -4.11 -515.574987 2 1 +0.1398 iter: 16 23:30:00 -6.36 -3.97 -515.575094 2 1 +0.1490 iter: 17 23:30:58 -6.44 -4.02 -515.575416 2 1 +0.1557 iter: 18 23:31:57 -6.44 -4.00 -515.575365 2 1 +0.1649 iter: 19 23:32:56 -6.48 -3.98 -515.575987 2 1 +0.1725 iter: 20 23:33:54 -6.15 -3.87 -515.575499 2 1 +0.1692 iter: 21 23:34:53 -6.38 -3.96 -515.575707 2 1 +0.1648 iter: 22 23:35:52 -6.32 -3.96 -515.574649 2 1 +0.1516 iter: 23 23:36:50 -6.17 -3.71 -515.575799 2 1 +0.1465 iter: 24 23:37:49 -6.33 -4.27 -515.575625 2 1 +0.1358 iter: 25 23:38:48 -6.42 -4.30 -515.576323 2 1 +0.1327 iter: 26 23:39:46 -6.62 -4.50 -515.576168 2 1 +0.1233 iter: 27 23:40:45 -6.59 -4.45 -515.576407 2 1 +0.1188 iter: 28 23:41:44 -6.65 -4.52 -515.576678 2 1 +0.1175 iter: 29 23:42:42 -6.91 -4.49 -515.576487 2 1 +0.1150 iter: 30 23:43:41 -7.25 -4.49 -515.576603 2 1 +0.1099 iter: 31 23:44:39 -6.68 -4.33 -515.576421 2 1 +0.1113 iter: 32 23:45:38 -7.08 -4.35 -515.576407 2 1 +0.1121 iter: 33 23:46:36 -7.33 -4.37 -515.576378 1 1 +0.1129 iter: 34 23:47:35 -8.10 -4.38 -515.576392 2 1 +0.1132 Converged after 34 iterations. Dipole moment: (-54.773297, -64.618729, -0.408406) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.109736) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002244) 1 O ( 0.000000, 0.000000, -0.010435) 2 O ( 0.000000, 0.000000, -0.003086) 3 O ( 0.000000, 0.000000, -0.003074) 4 O ( 0.000000, 0.000000, 0.025119) 5 O ( 0.000000, 0.000000, -0.007404) 6 O ( 0.000000, 0.000000, 0.000385) 7 O ( 0.000000, 0.000000, 0.000458) 8 O ( 0.000000, 0.000000, 0.025061) 9 O ( 0.000000, 0.000000, 0.010348) 10 O ( 0.000000, 0.000000, -0.005637) 11 O ( 0.000000, 0.000000, -0.005626) 12 O ( 0.000000, 0.000000, -0.186589) 13 O ( 0.000000, 0.000000, -0.013020) 14 O ( 0.000000, 0.000000, 0.002200) 15 O ( 0.000000, 0.000000, -0.010428) 16 O ( 0.000000, 0.000000, 0.007793) 17 O ( 0.000000, 0.000000, 0.007794) 18 O ( 0.000000, 0.000000, 0.025237) 19 O ( 0.000000, 0.000000, -0.007459) 20 O ( 0.000000, 0.000000, 0.001107) 21 O ( 0.000000, 0.000000, 0.001098) 22 O ( 0.000000, 0.000000, 0.025186) 23 O ( 0.000000, 0.000000, 0.010664) 24 O ( 0.000000, 0.000000, 0.008767) 25 O ( 0.000000, 0.000000, 0.008936) 26 O ( 0.000000, 0.000000, -0.185765) 27 O ( 0.000000, 0.000000, 0.004882) 28 O ( 0.000000, 0.000000, 0.005181) 29 O ( 0.000000, 0.000000, 0.005882) 30 O ( 0.000000, 0.000000, -0.013016) 31 O ( 0.000000, 0.000000, 0.007815) 32 O ( 0.000000, 0.000000, 0.007805) 33 O ( 0.000000, 0.000000, 0.058909) 34 O ( 0.000000, 0.000000, 0.006370) 35 O ( 0.000000, 0.000000, 0.001081) 36 O ( 0.000000, 0.000000, 0.001100) 37 O ( 0.000000, 0.000000, 0.039774) 38 O ( 0.000000, 0.000000, -0.004917) 39 O ( 0.000000, 0.000000, 0.008624) 40 O ( 0.000000, 0.000000, 0.008757) 41 O ( 0.000000, 0.000000, 0.196820) 42 O ( 0.000000, 0.000000, 0.005191) 43 O ( 0.000000, 0.000000, 0.004947) 44 O ( 0.000000, 0.000000, -0.014942) 45 O ( 0.000000, 0.000000, -0.014929) 46 O ( 0.000000, 0.000000, -0.155524) 47 Ru ( 0.000000, 0.000000, -0.079031) 48 Ru ( 0.000000, 0.000000, 0.562484) 49 Ru ( 0.000000, 0.000000, -0.050179) 50 Ru ( 0.000000, 0.000000, 0.005948) 51 Ru ( 0.000000, 0.000000, 0.027272) 52 Ru ( 0.000000, 0.000000, -0.213713) 53 Ru ( 0.000000, 0.000000, -0.013097) 54 Ru ( 0.000000, 0.000000, -0.939459) 55 Ru ( 0.000000, 0.000000, -0.079535) 56 Ru ( 0.000000, 0.000000, -0.643709) 57 Ru ( 0.000000, 0.000000, -0.049786) 58 Ru ( 0.000000, 0.000000, 0.007510) 59 Ru ( 0.000000, 0.000000, 0.030021) 60 Ru ( 0.000000, 0.000000, -0.013125) 61 Ru ( 0.000000, 0.000000, 0.343663) 62 Ru ( 0.000000, 0.000000, -0.644024) 63 Ru ( 0.000000, 0.000000, -0.012749) 64 Ru ( 0.000000, 0.000000, 0.007962) 65 Ru ( 0.000000, 0.000000, -0.183971) 66 Ru ( 0.000000, 0.000000, -0.236990) 67 O ( 0.000000, 0.000000, -0.019605) 68 O ( 0.000000, 0.000000, -0.019899) 69 O ( 0.000000, 0.000000, -0.013817) 70 Ni ( 0.000000, 0.000000, 0.550308) 71 Ni ( 0.000000, 0.000000, 0.549911) 72 Ni ( 0.000000, 0.000000, 0.798897) 73 Ni ( 0.000000, 0.000000, 0.802446) Energy contributions relative to reference atoms: (reference = -2732704.271245) Kinetic: +389.949580 Potential: -540.615412 External: +0.000000 XC: -389.013294 Entropy (-ST): -1.666659 Local: +24.936063 -------------------------- Free energy: -516.409722 Extrapolated: -515.576392 Dipole-layer corrected work functions: 5.673340, 6.912410 eV Spin contamination: 4.675272 electrons Fermi level: -6.29288 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.35643 0.21791 -6.32630 0.19427 0 341 -6.32858 0.19610 -6.32208 0.19083 0 342 -6.32208 0.19083 -6.31628 0.18608 0 343 -6.27390 0.15090 -6.24880 0.13052 1 340 -6.35093 0.21373 -6.34762 0.21118 1 341 -6.31826 0.18771 -6.30883 0.17993 1 342 -6.28294 0.15840 -6.26422 0.14295 1 343 -6.23708 0.12134 -6.21200 0.10272 No gap Forces in eV/Ang: 0 O -0.00008 -0.00506 -0.39447 1 O 0.00096 0.08108 0.49473 2 O -0.49855 0.00003 -0.66655 3 O 0.49863 -0.00009 -0.66624 4 O -0.00310 -0.00157 -0.00487 5 O -0.00293 0.13958 0.37269 6 O 0.07604 0.00003 -0.22927 7 O -0.07889 -0.00072 -0.23533 8 O 0.02405 -0.03581 0.00923 9 O -0.00512 -0.02884 -0.04035 10 O 0.00177 0.00014 -0.02015 11 O -0.00908 -0.00201 -0.01205 12 O 0.00589 0.04255 0.04673 13 O 0.01843 -0.00639 -0.01456 14 O -0.00021 0.00295 -0.39437 15 O 0.00099 -0.07982 0.49664 16 O -0.47581 0.01317 -0.66437 17 O 0.47603 0.01324 -0.66425 18 O -0.00538 0.00266 -0.00676 19 O -0.00135 -0.15416 0.37463 20 O 0.09154 -0.11320 -0.17481 21 O -0.09238 -0.11187 -0.17917 22 O 0.01710 0.02527 0.00062 23 O -0.00700 0.01848 -0.04734 24 O -0.02378 0.00476 -0.00686 25 O 0.00305 0.00280 -0.00404 26 O 0.00899 -0.05581 0.04841 27 O -0.01077 -0.03669 -0.02880 28 O -0.00199 -0.02570 -0.02315 29 O -0.00041 -0.00077 -0.32547 30 O 0.00007 0.00005 0.61011 31 O -0.47599 -0.01320 -0.66443 32 O 0.47602 -0.01322 -0.66435 33 O -0.00534 -0.00050 0.01142 34 O -0.00190 -0.00613 0.18035 35 O 0.09185 0.11107 -0.17641 36 O -0.09294 0.11069 -0.17928 37 O -0.00875 -0.00273 -0.01257 38 O -0.00457 -0.00104 -0.03449 39 O -0.02683 -0.00617 -0.00295 40 O 0.00042 -0.00727 0.00061 41 O -0.01034 0.00184 0.00030 42 O -0.01361 0.00230 -0.02451 43 O 0.00006 0.01214 -0.02849 44 O 0.00037 0.04076 1.39017 45 O -0.00005 -0.04059 1.39004 46 O 0.00013 0.00032 1.33103 47 Ru -0.00002 -0.00444 1.68539 48 Ru -0.00122 -0.00028 -2.44061 49 Ru -0.00322 -0.04634 0.58889 50 Ru 0.00115 0.00080 -0.26424 51 Ru -0.00437 0.00698 -0.00411 52 Ru -0.00621 -0.00205 -0.00412 53 Ru 0.00729 -0.00010 0.01303 54 Ru 0.01462 -0.00215 0.00244 55 Ru 0.00009 0.00429 1.68508 56 Ru -0.00044 0.02727 -2.48537 57 Ru -0.00324 0.04215 0.59308 58 Ru 0.00216 0.02056 -0.23550 59 Ru -0.00571 -0.00815 -0.00494 60 Ru 0.00769 -0.01132 0.01841 61 Ru -0.00010 0.00007 1.61520 62 Ru -0.00039 -0.02770 -2.48569 63 Ru -0.00118 0.00042 1.06264 64 Ru 0.00216 -0.01750 -0.23566 65 Ru -0.00640 -0.00123 -0.01479 66 Ru -0.00638 -0.00907 0.02332 67 O -0.00039 0.01774 0.07906 68 O -0.03140 -0.00120 0.06875 69 O 0.00816 0.01513 -0.05350 70 Ni -0.00128 -0.01318 -0.00314 71 Ni -0.00408 0.00952 -0.00068 72 Ni -0.00504 -0.00364 0.01367 73 Ni -0.00451 0.00016 0.01159 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ni O O O O Ru Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194312 0.060039 20.137041 ( 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 -0.000724 -0.029674 23.362185 ( 0.0000, 0.0000, 0.0000) 9 O 3.190008 0.043559 22.708076 ( 0.0000, 0.0000, 0.0000) 10 O 1.240752 1.550433 21.427801 ( 0.0000, 0.0000, 0.0000) 11 O 5.144242 1.550821 21.425073 ( 0.0000, 0.0000, 0.0000) 12 O -0.016736 0.105582 25.853791 ( 0.0000, 0.0000, 0.0000) 13 O 4.429924 1.551188 24.573560 ( 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 3.193027 3.047396 20.137033 ( 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 -0.001916 3.129223 23.358724 ( 0.0000, 0.0000, 0.0000) 23 O 3.187824 3.057291 22.706822 ( 0.0000, 0.0000, 0.0000) 24 O 1.214331 4.658212 21.376407 ( 0.0000, 0.0000, 0.0000) 25 O 5.171154 4.658444 21.375597 ( 0.0000, 0.0000, 0.0000) 26 O -0.012669 2.993117 25.853788 ( 0.0000, 0.0000, 0.0000) 27 O 4.400432 4.694251 24.624593 ( 0.0000, 0.0000, 0.0000) 28 O 1.979299 4.701834 24.625025 ( 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 3.195342 6.216826 20.075154 ( 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 -0.005253 6.214684 23.294832 ( 0.0000, 0.0000, 0.0000) 38 O 3.196049 6.215769 22.546884 ( 0.0000, 0.0000, 0.0000) 39 O 1.213531 7.772958 21.377125 ( 0.0000, 0.0000, 0.0000) 40 O 5.169262 7.771547 21.376098 ( 0.0000, 0.0000, 0.0000) 41 O -0.005923 6.214417 25.733076 ( 0.0000, 0.0000, 0.0000) 42 O 4.399772 7.717340 24.628867 ( 0.0000, 0.0000, 0.0000) 43 O 1.979823 7.725511 24.621477 ( 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 -0.004718 -0.017064 21.449954 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191311 1.552247 21.439123 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191433 -0.035090 24.779869 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003623 1.550554 24.764120 ( 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 -0.004929 3.121122 21.449572 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193027 3.131223 24.782311 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003505 6.215450 21.447741 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190535 6.210583 24.349702 ( 0.0000, 0.0000, 0.0000) 67 O 3.175317 3.000428 26.485264 ( 0.0000, 0.0000, 0.0000) 68 O 3.180635 0.104114 26.477998 ( 0.0000, 0.0000, 0.0000) 69 O 1.953080 1.550917 24.563459 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.007118 7.721883 24.608632 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.007188 4.705421 24.608189 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193769 7.800710 21.354611 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194468 4.630130 21.354426 ( 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 23:49:50 -1.68 +inf -518.692961 4 1 -0.2264 iter: 2 23:50:49 -1.10 -1.84 -734.621051 3 1 +1.4253 iter: 3 23:51:48 -1.17 -1.01 -516.363130 34 1 +1.0259 iter: 4 23:52:47 -1.89 -2.14 -518.228359 4 1 +1.3722 iter: 5 23:53:45 -2.20 -1.93 -515.540587 3 1 +0.5885 iter: 6 23:54:44 -2.73 -2.72 -515.625865 3 1 +0.4049 iter: 7 23:55:43 -2.86 -2.71 -515.556213 3 1 +0.2783 iter: 8 23:56:41 -3.50 -2.87 -515.564109 3 1 +0.2225 iter: 9 23:57:40 -3.66 -3.01 -515.575814 3 1 +0.0434 iter: 10 23:58:38 -4.01 -2.81 -515.559454 3 1 +0.0877 iter: 11 23:59:37 -4.39 -3.12 -515.557024 2 1 +0.0994 iter: 12 00:00:36 -4.52 -3.16 -515.565469 3 1 +0.1690 iter: 13 00:01:34 -4.67 -3.01 -515.571301 3 1 +0.2769 iter: 14 00:02:33 -4.71 -2.95 -515.557090 3 1 +0.2579 iter: 15 00:03:31 -5.16 -3.10 -515.552942 2 1 +0.2213 iter: 16 00:04:30 -5.69 -3.18 -515.556180 2 1 +0.2333 iter: 17 00:05:29 -5.34 -3.13 -515.559316 2 1 +0.2279 iter: 18 00:06:27 -4.75 -3.12 -515.562347 3 1 +0.1829 iter: 19 00:07:26 -4.91 -3.08 -515.554071 3 1 +0.1544 iter: 20 00:08:25 -5.01 -3.29 -515.554586 3 1 +0.1452 iter: 21 00:09:23 -4.61 -3.25 -515.551843 2 1 +0.1013 iter: 22 00:10:22 -4.60 -3.17 -515.583010 3 1 +0.2581 iter: 23 00:11:21 -4.83 -2.89 -515.562776 3 1 +0.2736 iter: 24 00:12:19 -5.21 -3.06 -515.562645 2 1 +0.2955 iter: 25 00:13:18 -5.10 -3.06 -515.553031 3 1 +0.2956 iter: 26 00:14:16 -5.04 -3.28 -515.549371 3 1 +0.2627 iter: 27 00:15:15 -5.25 -3.43 -515.549306 2 1 +0.2638 iter: 28 00:16:14 -5.40 -3.49 -515.552866 2 1 +0.2798 iter: 29 00:17:13 -5.03 -3.43 -515.555261 3 1 +0.2937 iter: 30 00:18:11 -4.37 -3.20 -515.557962 3 1 +0.1184 iter: 31 00:19:10 -4.30 -3.12 -515.554065 3 1 +0.1068 iter: 32 00:20:09 -4.58 -3.63 -515.551741 2 1 +0.1068 iter: 33 00:21:07 -5.08 -3.63 -515.551586 2 1 +0.1229 iter: 34 00:22:06 -5.75 -3.88 -515.551326 2 1 +0.1258 iter: 35 00:23:04 -6.14 -3.80 -515.551966 2 1 +0.1384 iter: 36 00:24:03 -6.23 -4.12 -515.551530 2 1 +0.1418 iter: 37 00:25:02 -6.27 -4.01 -515.552097 2 1 +0.1540 iter: 38 00:26:00 -6.35 -4.37 -515.552003 2 1 +0.1616 iter: 39 00:26:59 -6.43 -4.31 -515.551743 2 1 +0.1638 iter: 40 00:27:57 -6.57 -4.18 -515.551771 2 1 +0.1673 iter: 41 00:28:56 -6.73 -4.16 -515.551669 2 1 +0.1702 iter: 42 00:29:55 -6.91 -4.12 -515.551755 2 1 +0.1749 iter: 43 00:30:53 -6.87 -4.12 -515.551834 2 1 +0.1783 iter: 44 00:31:52 -6.86 -4.06 -515.551966 2 1 +0.1827 iter: 45 00:32:51 -6.85 -4.07 -515.552385 2 1 +0.1938 iter: 46 00:33:49 -6.23 -4.06 -515.553989 2 1 +0.2117 iter: 47 00:34:48 -6.21 -3.61 -515.553571 2 1 +0.2221 iter: 48 00:35:46 -6.18 -3.62 -515.552418 2 1 +0.2261 iter: 49 00:36:45 -6.05 -3.76 -515.551251 2 1 +0.2274 iter: 50 00:37:44 -6.31 -3.85 -515.551041 2 1 +0.2232 iter: 51 00:38:43 -6.18 -3.82 -515.549740 2 1 +0.1937 iter: 52 00:39:41 -5.26 -3.51 -515.551462 2 1 +0.1842 iter: 53 00:40:40 -5.48 -3.72 -515.552872 3 1 +0.1883 iter: 54 00:41:39 -5.79 -3.66 -515.550972 2 1 +0.1658 iter: 55 00:42:37 -5.76 -4.02 -515.552115 2 1 +0.1716 iter: 56 00:43:36 -6.33 -4.07 -515.552282 2 1 +0.1790 iter: 57 00:44:34 -6.77 -3.96 -515.552362 2 1 +0.1769 iter: 58 00:45:33 -6.91 -3.94 -515.552595 2 1 +0.1812 iter: 59 00:46:31 -7.04 -3.83 -515.551833 2 1 +0.1749 iter: 60 00:47:30 -7.23 -4.03 -515.551924 2 1 +0.1708 iter: 61 00:48:29 -6.66 -4.07 -515.552182 2 1 +0.1775 iter: 62 00:49:27 -6.82 -4.08 -515.552164 2 1 +0.1793 iter: 63 00:50:26 -7.03 -4.18 -515.552296 2 1 +0.1775 iter: 64 00:51:25 -7.07 -4.10 -515.552249 2 1 +0.1755 iter: 65 00:52:23 -7.05 -4.18 -515.552814 2 1 +0.1806 iter: 66 00:53:22 -6.64 -4.14 -515.552590 2 1 +0.1768 iter: 67 00:54:20 -6.49 -4.43 -515.553519 2 1 +0.1824 iter: 68 00:55:19 -6.92 -4.30 -515.553215 2 1 +0.1772 iter: 69 00:56:18 -7.19 -4.71 -515.553242 2 1 +0.1746 iter: 70 00:57:16 -7.37 -4.70 -515.553228 2 1 +0.1734 iter: 71 00:58:15 -7.56 -4.80 -515.553186 2 1 +0.1752 Converged after 71 iterations. Dipole moment: (-55.467585, -63.885560, -0.413335) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.165563) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002386) 1 O ( 0.000000, 0.000000, -0.010252) 2 O ( 0.000000, 0.000000, -0.003343) 3 O ( 0.000000, 0.000000, -0.003314) 4 O ( 0.000000, 0.000000, 0.023285) 5 O ( 0.000000, 0.000000, -0.007743) 6 O ( 0.000000, 0.000000, 0.000444) 7 O ( 0.000000, 0.000000, 0.000556) 8 O ( 0.000000, 0.000000, 0.027366) 9 O ( 0.000000, 0.000000, 0.010912) 10 O ( 0.000000, 0.000000, -0.006151) 11 O ( 0.000000, 0.000000, -0.006507) 12 O ( 0.000000, 0.000000, -0.193570) 13 O ( 0.000000, 0.000000, -0.012615) 14 O ( 0.000000, 0.000000, 0.002371) 15 O ( 0.000000, 0.000000, -0.010239) 16 O ( 0.000000, 0.000000, 0.007651) 17 O ( 0.000000, 0.000000, 0.007640) 18 O ( 0.000000, 0.000000, 0.023727) 19 O ( 0.000000, 0.000000, -0.007741) 20 O ( 0.000000, 0.000000, 0.001036) 21 O ( 0.000000, 0.000000, 0.001072) 22 O ( 0.000000, 0.000000, 0.027058) 23 O ( 0.000000, 0.000000, 0.011586) 24 O ( 0.000000, 0.000000, 0.009000) 25 O ( 0.000000, 0.000000, 0.009747) 26 O ( 0.000000, 0.000000, -0.193875) 27 O ( 0.000000, 0.000000, 0.004850) 28 O ( 0.000000, 0.000000, 0.005088) 29 O ( 0.000000, 0.000000, 0.006343) 30 O ( 0.000000, 0.000000, -0.012612) 31 O ( 0.000000, 0.000000, 0.007666) 32 O ( 0.000000, 0.000000, 0.007649) 33 O ( 0.000000, 0.000000, 0.054089) 34 O ( 0.000000, 0.000000, 0.006320) 35 O ( 0.000000, 0.000000, 0.001042) 36 O ( 0.000000, 0.000000, 0.001075) 37 O ( 0.000000, 0.000000, 0.046859) 38 O ( 0.000000, 0.000000, -0.002604) 39 O ( 0.000000, 0.000000, 0.008846) 40 O ( 0.000000, 0.000000, 0.009754) 41 O ( 0.000000, 0.000000, 0.208801) 42 O ( 0.000000, 0.000000, 0.005184) 43 O ( 0.000000, 0.000000, 0.004571) 44 O ( 0.000000, 0.000000, -0.014027) 45 O ( 0.000000, 0.000000, -0.013978) 46 O ( 0.000000, 0.000000, -0.154208) 47 Ru ( 0.000000, 0.000000, -0.082506) 48 Ru ( 0.000000, 0.000000, 0.564406) 49 Ru ( 0.000000, 0.000000, -0.053450) 50 Ru ( 0.000000, 0.000000, 0.007375) 51 Ru ( 0.000000, 0.000000, 0.028291) 52 Ru ( 0.000000, 0.000000, -0.238738) 53 Ru ( 0.000000, 0.000000, -0.013854) 54 Ru ( 0.000000, 0.000000, -0.980398) 55 Ru ( 0.000000, 0.000000, -0.082708) 56 Ru ( 0.000000, 0.000000, -0.638423) 57 Ru ( 0.000000, 0.000000, -0.053469) 58 Ru ( 0.000000, 0.000000, 0.008109) 59 Ru ( 0.000000, 0.000000, 0.031526) 60 Ru ( 0.000000, 0.000000, -0.013926) 61 Ru ( 0.000000, 0.000000, 0.345666) 62 Ru ( 0.000000, 0.000000, -0.638675) 63 Ru ( 0.000000, 0.000000, -0.020940) 64 Ru ( 0.000000, 0.000000, 0.008408) 65 Ru ( 0.000000, 0.000000, -0.186388) 66 Ru ( 0.000000, 0.000000, -0.251494) 67 O ( 0.000000, 0.000000, -0.019106) 68 O ( 0.000000, 0.000000, -0.018305) 69 O ( 0.000000, 0.000000, -0.013991) 70 Ni ( 0.000000, 0.000000, 0.600697) 71 Ni ( 0.000000, 0.000000, 0.604732) 72 Ni ( 0.000000, 0.000000, 0.811036) 73 Ni ( 0.000000, 0.000000, 0.815521) Energy contributions relative to reference atoms: (reference = -2732704.271245) Kinetic: +387.792395 Potential: -538.860206 External: +0.000000 XC: -388.597328 Entropy (-ST): -1.662785 Local: +24.943346 -------------------------- Free energy: -516.384579 Extrapolated: -515.553186 Dipole-layer corrected work functions: 5.671813, 6.925835 eV Spin contamination: 4.800597 electrons Fermi level: -6.29882 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.37713 0.22878 -6.32663 0.18969 0 341 -6.33663 0.19780 -6.32268 0.18645 0 342 -6.33427 0.19590 -6.31406 0.17934 0 343 -6.27767 0.14910 -6.25515 0.13084 1 340 -6.35340 0.21105 -6.34719 0.20620 1 341 -6.32038 0.18456 -6.31508 0.18019 1 342 -6.28746 0.15721 -6.26683 0.14023 1 343 -6.24279 0.12115 -6.22288 0.10626 No gap Forces in eV/Ang: 0 O -0.00062 -0.00650 -0.39463 1 O 0.00099 0.08023 0.48555 2 O -0.50034 0.00003 -0.66655 3 O 0.50068 -0.00009 -0.66604 4 O -0.00540 -0.06342 0.01170 5 O -0.01154 0.15391 0.35059 6 O 0.07480 -0.00019 -0.22885 7 O -0.07877 -0.00187 -0.23975 8 O -0.03668 0.11616 0.07856 9 O 0.00670 -0.01588 0.00356 10 O 0.00623 -0.00712 0.01146 11 O 0.01143 -0.00711 0.03478 12 O 0.01854 -0.01818 -0.02760 13 O 0.05033 -0.00276 0.06126 14 O -0.00059 0.00419 -0.39496 15 O 0.00133 -0.07812 0.48843 16 O -0.47510 0.01334 -0.66395 17 O 0.47549 0.01335 -0.66377 18 O -0.00111 0.05277 0.01852 19 O -0.01038 -0.17053 0.34770 20 O 0.09275 -0.11442 -0.17575 21 O -0.09507 -0.11313 -0.18399 22 O -0.01342 -0.10008 0.12883 23 O 0.00609 -0.00364 -0.00682 24 O 0.18480 -0.03273 -0.05853 25 O -0.13457 -0.06732 -0.05502 26 O 0.01598 0.02036 -0.02697 27 O 0.09692 0.01682 0.08011 28 O -0.03456 -0.04910 0.08216 29 O -0.00128 -0.00035 -0.32039 30 O 0.00053 -0.00025 0.60176 31 O -0.47541 -0.01346 -0.66401 32 O 0.47557 -0.01336 -0.66391 33 O -0.01438 -0.00029 0.08805 34 O -0.00617 -0.00597 0.12995 35 O 0.09247 0.11221 -0.17690 36 O -0.09516 0.11200 -0.18295 37 O 0.01243 -0.00558 0.03588 38 O -0.00763 -0.02366 0.64207 39 O 0.19780 0.03990 -0.06669 40 O -0.11523 0.07422 -0.05319 41 O -0.00368 -0.00991 0.02559 42 O 0.08365 0.09906 0.08102 43 O -0.03964 0.04449 0.08436 44 O 0.00065 0.04365 1.39314 45 O -0.00005 -0.04402 1.39301 46 O -0.00002 0.00082 1.33187 47 Ru -0.00024 -0.00406 1.68798 48 Ru -0.00172 -0.00034 -2.44013 49 Ru -0.00361 -0.04385 0.59936 50 Ru 0.00616 0.00141 -0.28108 51 Ru -0.02126 -0.17949 0.07668 52 Ru -0.00297 -0.00036 0.00525 53 Ru -0.03736 -0.10907 0.24766 54 Ru -0.01892 -0.01214 -0.06003 55 Ru -0.00015 0.00404 1.68757 56 Ru -0.00075 0.02587 -2.48019 57 Ru -0.00555 0.03794 0.60230 58 Ru 0.00568 0.01223 -0.25442 59 Ru -0.00315 0.16521 0.06245 60 Ru -0.04687 0.08044 0.39468 61 Ru -0.00023 0.00000 1.61421 62 Ru -0.00094 -0.02640 -2.48057 63 Ru -0.00258 0.00110 1.03309 64 Ru 0.00556 -0.00977 -0.25397 65 Ru -0.03901 0.00246 0.10456 66 Ru -0.00916 -0.00460 -0.77827 67 O -0.00304 0.02610 -0.50448 68 O -0.00560 -0.03970 -0.37965 69 O -0.03838 -0.01693 0.10700 70 Ni 0.00411 0.04198 -0.10244 71 Ni 0.00931 -0.07402 -0.09726 72 Ni -0.02459 0.04610 -0.03410 73 Ni -0.01603 -0.04170 -0.03192 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ni O O O O Ru Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195016 0.059535 20.137858 ( 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 -0.007020 -0.018261 23.364538 ( 0.0000, 0.0000, 0.0000) 9 O 3.191326 0.049963 22.716476 ( 0.0000, 0.0000, 0.0000) 10 O 1.240200 1.550263 21.432875 ( 0.0000, 0.0000, 0.0000) 11 O 5.146975 1.551167 21.428669 ( 0.0000, 0.0000, 0.0000) 12 O -0.018057 0.096154 25.841583 ( 0.0000, 0.0000, 0.0000) 13 O 4.430580 1.552747 24.579589 ( 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 3.194388 3.047760 20.138372 ( 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 -0.005708 3.119846 23.363160 ( 0.0000, 0.0000, 0.0000) 23 O 3.189674 3.053155 22.716735 ( 0.0000, 0.0000, 0.0000) 24 O 1.225011 4.656994 21.376184 ( 0.0000, 0.0000, 0.0000) 25 O 5.165078 4.657273 21.375179 ( 0.0000, 0.0000, 0.0000) 26 O -0.014976 3.005658 25.841224 ( 0.0000, 0.0000, 0.0000) 27 O 4.405400 4.701303 24.633441 ( 0.0000, 0.0000, 0.0000) 28 O 1.977573 4.707491 24.632785 ( 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 3.196376 6.216939 20.078602 ( 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 -0.003177 6.215271 23.302839 ( 0.0000, 0.0000, 0.0000) 38 O 3.197058 6.215918 22.555794 ( 0.0000, 0.0000, 0.0000) 39 O 1.224748 7.774589 21.375928 ( 0.0000, 0.0000, 0.0000) 40 O 5.163862 7.773707 21.374601 ( 0.0000, 0.0000, 0.0000) 41 O -0.003291 6.213858 25.732515 ( 0.0000, 0.0000, 0.0000) 42 O 4.405533 7.718368 24.637251 ( 0.0000, 0.0000, 0.0000) 43 O 1.977589 7.723203 24.630604 ( 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 -0.003811 -0.020643 21.452178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193277 1.552731 21.440576 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189078 -0.039715 24.772431 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.008543 1.551180 24.757928 ( 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 -0.003326 3.124840 21.451799 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190333 3.138755 24.775092 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002225 6.215710 21.451664 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192781 6.212986 24.334011 ( 0.0000, 0.0000, 0.0000) 67 O 3.175338 2.997291 26.464731 ( 0.0000, 0.0000, 0.0000) 68 O 3.186809 0.103832 26.461053 ( 0.0000, 0.0000, 0.0000) 69 O 1.945609 1.547891 24.579542 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.006629 7.726560 24.604183 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005772 4.701170 24.603135 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194828 7.804293 21.350071 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.195477 4.627549 21.350488 ( 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 01:00:29 -1.94 +inf -518.941056 3 1 +2.0107 iter: 2 01:01:28 -1.02 -1.91 -711.624671 36 1 -0.3387 iter: 3 01:02:26 -1.40 -1.06 -517.268641 38 1 +0.4473 iter: 4 01:03:25 -1.87 -2.05 -515.765893 36 1 +0.3960 iter: 5 01:04:24 -2.69 -2.44 -515.655344 3 1 +0.1270 iter: 6 01:05:22 -3.24 -2.77 -515.696821 2 1 -0.0519 iter: 7 01:06:21 -3.25 -2.61 -515.615555 3 1 +0.0846 iter: 8 01:07:20 -3.65 -2.79 -515.588526 3 1 +0.1810 iter: 9 01:08:19 -4.14 -3.11 -515.587146 3 1 +0.1962 iter: 10 01:09:18 -4.35 -3.12 -515.587285 2 1 +0.2191 iter: 11 01:10:16 -4.62 -3.20 -515.592178 3 1 +0.1009 iter: 12 01:11:15 -4.78 -2.96 -515.586585 3 1 +0.1194 iter: 13 01:12:14 -5.23 -3.24 -515.584847 3 1 +0.1076 iter: 14 01:13:13 -5.41 -3.17 -515.583643 2 1 +0.1189 iter: 15 01:14:11 -5.33 -3.26 -515.581840 3 1 +0.1699 iter: 16 01:15:10 -5.15 -3.32 -515.582178 3 1 +0.1435 iter: 17 01:16:09 -4.84 -3.29 -515.582382 3 1 +0.1534 iter: 18 01:17:08 -4.98 -3.53 -515.584302 2 1 +0.0943 iter: 19 01:18:06 -5.17 -3.15 -515.583668 3 1 +0.1035 iter: 20 01:19:05 -4.96 -3.37 -515.578497 3 1 +0.1386 iter: 21 01:20:04 -4.96 -3.54 -515.579190 2 1 +0.1747 iter: 22 01:21:03 -5.24 -3.77 -515.579434 2 1 +0.1900 iter: 23 01:22:02 -5.82 -3.82 -515.578959 2 1 +0.1914 iter: 24 01:23:00 -6.03 -3.79 -515.578620 2 1 +0.1715 iter: 25 01:23:59 -5.76 -3.48 -515.580738 3 1 +0.1800 iter: 26 01:24:58 -5.81 -3.65 -515.578669 2 1 +0.1860 iter: 27 01:25:57 -5.88 -3.84 -515.579690 2 1 +0.2011 iter: 28 01:26:56 -5.65 -3.93 -515.580377 2 1 +0.2181 iter: 29 01:27:55 -5.87 -3.67 -515.583690 2 1 +0.2496 iter: 30 01:28:53 -5.95 -3.40 -515.583972 2 1 +0.2688 iter: 31 01:29:52 -5.45 -3.36 -515.583091 3 1 +0.2736 iter: 32 01:30:51 -5.53 -3.40 -515.583944 2 1 +0.2828 iter: 33 01:31:49 -5.57 -3.34 -515.579243 2 1 +0.2879 iter: 34 01:32:48 -5.47 -3.57 -515.577383 2 1 +0.2713 iter: 35 01:33:47 -5.23 -3.44 -515.580214 3 1 +0.2257 iter: 36 01:34:46 -4.84 -3.21 -515.590334 3 1 +0.3305 iter: 37 01:35:45 -4.39 -3.32 -515.580056 3 1 +0.3360 iter: 38 01:36:44 -4.37 -3.48 -515.577182 2 1 +0.2840 iter: 39 01:37:42 -4.88 -3.66 -515.577982 2 1 +0.2265 iter: 40 01:38:41 -4.83 -4.05 -515.581474 2 1 +0.2017 iter: 41 01:39:40 -4.97 -3.68 -515.578910 2 1 +0.1653 iter: 42 01:40:39 -5.33 -3.72 -515.579989 2 1 +0.1596 iter: 43 01:41:38 -5.60 -3.99 -515.580958 2 1 +0.1584 iter: 44 01:42:36 -5.43 -3.99 -515.584102 2 1 +0.1375 iter: 45 01:43:35 -4.89 -3.71 -515.580653 2 1 +0.1349 iter: 46 01:44:34 -5.51 -4.02 -515.581099 2 1 +0.1450 iter: 47 01:45:33 -5.89 -3.87 -515.580469 2 1 +0.1470 iter: 48 01:46:31 -6.01 -3.99 -515.580474 2 1 +0.1602 iter: 49 01:47:30 -5.89 -3.96 -515.580561 2 1 +0.1524 iter: 50 01:48:29 -6.30 -4.15 -515.580179 2 1 +0.1512 iter: 51 01:49:28 -6.16 -4.28 -515.580547 2 1 +0.1641 iter: 52 01:50:27 -6.16 -4.04 -515.579764 2 1 +0.1703 iter: 53 01:51:26 -6.14 -4.35 -515.579668 2 1 +0.1721 iter: 54 01:52:25 -6.34 -4.64 -515.579698 2 1 +0.1733 iter: 55 01:53:24 -6.84 -4.68 -515.579767 2 1 +0.1754 iter: 56 01:54:23 -7.52 -4.54 -515.579680 2 1 +0.1766 Converged after 56 iterations. Dipole moment: (-54.954984, -64.395666, -0.409944) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.175367) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002204) 1 O ( 0.000000, 0.000000, -0.010169) 2 O ( 0.000000, 0.000000, -0.003495) 3 O ( 0.000000, 0.000000, -0.003477) 4 O ( 0.000000, 0.000000, 0.024080) 5 O ( 0.000000, 0.000000, -0.007553) 6 O ( 0.000000, 0.000000, 0.000416) 7 O ( 0.000000, 0.000000, 0.000503) 8 O ( 0.000000, 0.000000, 0.025627) 9 O ( 0.000000, 0.000000, 0.009770) 10 O ( 0.000000, 0.000000, -0.005810) 11 O ( 0.000000, 0.000000, -0.005900) 12 O ( 0.000000, 0.000000, -0.189511) 13 O ( 0.000000, 0.000000, -0.013080) 14 O ( 0.000000, 0.000000, 0.002176) 15 O ( 0.000000, 0.000000, -0.010162) 16 O ( 0.000000, 0.000000, 0.007643) 17 O ( 0.000000, 0.000000, 0.007640) 18 O ( 0.000000, 0.000000, 0.024337) 19 O ( 0.000000, 0.000000, -0.007591) 20 O ( 0.000000, 0.000000, 0.001064) 21 O ( 0.000000, 0.000000, 0.001072) 22 O ( 0.000000, 0.000000, 0.025648) 23 O ( 0.000000, 0.000000, 0.010241) 24 O ( 0.000000, 0.000000, 0.009032) 25 O ( 0.000000, 0.000000, 0.009344) 26 O ( 0.000000, 0.000000, -0.189285) 27 O ( 0.000000, 0.000000, 0.005089) 28 O ( 0.000000, 0.000000, 0.005362) 29 O ( 0.000000, 0.000000, 0.006058) 30 O ( 0.000000, 0.000000, -0.012614) 31 O ( 0.000000, 0.000000, 0.007655) 32 O ( 0.000000, 0.000000, 0.007643) 33 O ( 0.000000, 0.000000, 0.056650) 34 O ( 0.000000, 0.000000, 0.006332) 35 O ( 0.000000, 0.000000, 0.001053) 36 O ( 0.000000, 0.000000, 0.001080) 37 O ( 0.000000, 0.000000, 0.043544) 38 O ( 0.000000, 0.000000, -0.004099) 39 O ( 0.000000, 0.000000, 0.008885) 40 O ( 0.000000, 0.000000, 0.009216) 41 O ( 0.000000, 0.000000, 0.201423) 42 O ( 0.000000, 0.000000, 0.005375) 43 O ( 0.000000, 0.000000, 0.005028) 44 O ( 0.000000, 0.000000, -0.013890) 45 O ( 0.000000, 0.000000, -0.013865) 46 O ( 0.000000, 0.000000, -0.154331) 47 Ru ( 0.000000, 0.000000, -0.085371) 48 Ru ( 0.000000, 0.000000, 0.567828) 49 Ru ( 0.000000, 0.000000, -0.052060) 50 Ru ( 0.000000, 0.000000, 0.008033) 51 Ru ( 0.000000, 0.000000, 0.030780) 52 Ru ( 0.000000, 0.000000, -0.237218) 53 Ru ( 0.000000, 0.000000, -0.011917) 54 Ru ( 0.000000, 0.000000, -0.960098) 55 Ru ( 0.000000, 0.000000, -0.085516) 56 Ru ( 0.000000, 0.000000, -0.639321) 57 Ru ( 0.000000, 0.000000, -0.052006) 58 Ru ( 0.000000, 0.000000, 0.007807) 59 Ru ( 0.000000, 0.000000, 0.033515) 60 Ru ( 0.000000, 0.000000, -0.011913) 61 Ru ( 0.000000, 0.000000, 0.348187) 62 Ru ( 0.000000, 0.000000, -0.639562) 63 Ru ( 0.000000, 0.000000, -0.020920) 64 Ru ( 0.000000, 0.000000, 0.008117) 65 Ru ( 0.000000, 0.000000, -0.190602) 66 Ru ( 0.000000, 0.000000, -0.245401) 67 O ( 0.000000, 0.000000, -0.018782) 68 O ( 0.000000, 0.000000, -0.018722) 69 O ( 0.000000, 0.000000, -0.014057) 70 Ni ( 0.000000, 0.000000, 0.587135) 71 Ni ( 0.000000, 0.000000, 0.590062) 72 Ni ( 0.000000, 0.000000, 0.809068) 73 Ni ( 0.000000, 0.000000, 0.813292) Energy contributions relative to reference atoms: (reference = -2732704.271245) Kinetic: +389.630826 Potential: -540.345378 External: +0.000000 XC: -388.966248 Entropy (-ST): -1.664577 Local: +24.933409 -------------------------- Free energy: -516.411968 Extrapolated: -515.579680 Dipole-layer corrected work functions: 5.671485, 6.915219 eV Spin contamination: 4.748946 electrons Fermi level: -6.29335 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.36265 0.22221 -6.32411 0.19210 0 341 -6.32874 0.19585 -6.31934 0.18821 0 342 -6.32758 0.19491 -6.31211 0.18225 0 343 -6.27391 0.15051 -6.24977 0.13091 1 340 -6.35173 0.21398 -6.34382 0.20786 1 341 -6.31784 0.18697 -6.30828 0.17908 1 342 -6.28345 0.15842 -6.26394 0.14233 1 343 -6.23764 0.12140 -6.21283 0.10297 No gap Forces in eV/Ang: 0 O -0.00023 -0.00509 -0.39275 1 O 0.00098 0.08016 0.49280 2 O -0.49999 0.00002 -0.66576 3 O 0.50015 -0.00010 -0.66542 4 O -0.00338 -0.00918 -0.00410 5 O -0.00556 0.14292 0.36830 6 O 0.07550 -0.00003 -0.22848 7 O -0.07864 -0.00102 -0.23600 8 O 0.00988 -0.01333 0.00951 9 O -0.00142 -0.02453 -0.02697 10 O -0.00019 -0.00191 -0.01135 11 O -0.00247 -0.00368 0.00075 12 O 0.01013 0.03792 0.00369 13 O -0.00151 -0.00490 0.00131 14 O -0.00033 0.00293 -0.39276 15 O 0.00108 -0.07863 0.49501 16 O -0.47537 0.01343 -0.66339 17 O 0.47564 0.01349 -0.66325 18 O -0.00398 0.00690 -0.00394 19 O -0.00399 -0.15823 0.36880 20 O 0.09153 -0.11279 -0.17420 21 O -0.09276 -0.11153 -0.17982 22 O 0.00913 -0.00247 0.01072 23 O -0.00288 0.00844 -0.03355 24 O 0.00006 -0.00293 -0.01772 25 O -0.02266 -0.01156 -0.01108 26 O 0.00871 -0.04212 0.00838 27 O 0.00362 -0.02756 -0.00972 28 O -0.00288 -0.01584 0.00030 29 O -0.00066 -0.00074 -0.32243 30 O 0.00022 -0.00005 0.60778 31 O -0.47558 -0.01348 -0.66345 32 O 0.47566 -0.01347 -0.66336 33 O -0.00640 -0.00017 0.01932 34 O -0.00357 -0.00618 0.16914 35 O 0.09169 0.11062 -0.17566 36 O -0.09320 0.11034 -0.17962 37 O -0.00587 -0.00459 -0.02186 38 O -0.00447 -0.00504 0.08853 39 O -0.00445 0.00136 -0.01731 40 O -0.02263 0.00929 -0.00759 41 O -0.00830 -0.00125 0.00116 42 O 0.00760 0.00941 0.00015 43 O -0.00401 0.00401 -0.00149 44 O 0.00044 0.04235 1.39519 45 O -0.00005 -0.04231 1.39506 46 O 0.00009 0.00047 1.33610 47 Ru -0.00009 -0.00359 1.68710 48 Ru -0.00136 -0.00029 -2.43600 49 Ru -0.00342 -0.04593 0.59519 50 Ru 0.00255 0.00084 -0.26523 51 Ru -0.00466 -0.03218 0.01830 52 Ru -0.00590 -0.00024 0.00079 53 Ru -0.00061 -0.01240 0.04637 54 Ru 0.00702 -0.00305 0.02609 55 Ru 0.00002 0.00349 1.68678 56 Ru -0.00054 0.02502 -2.47650 57 Ru -0.00394 0.04105 0.59948 58 Ru 0.00319 0.01812 -0.23715 59 Ru -0.00298 0.02883 0.01690 60 Ru -0.00171 -0.00432 0.06205 61 Ru -0.00014 0.00004 1.61459 62 Ru -0.00055 -0.02549 -2.47684 63 Ru -0.00178 0.00066 1.06762 64 Ru 0.00322 -0.01496 -0.23714 65 Ru -0.01042 -0.00011 0.02579 66 Ru -0.00647 -0.00762 -0.09801 67 O 0.00244 0.03177 -0.03442 68 O -0.05942 -0.00624 -0.01259 69 O 0.02730 0.02365 -0.00676 70 Ni 0.00066 -0.01189 0.00075 71 Ni -0.00075 0.00221 0.00370 72 Ni -0.00847 0.00568 0.00442 73 Ni -0.00656 -0.00882 0.00356 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ni O O O O Ru Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194932 0.059349 20.137809 ( 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 -0.006564 -0.018870 23.364804 ( 0.0000, 0.0000, 0.0000) 9 O 3.191246 0.049321 22.715753 ( 0.0000, 0.0000, 0.0000) 10 O 1.240215 1.550246 21.432472 ( 0.0000, 0.0000, 0.0000) 11 O 5.146808 1.551097 21.428505 ( 0.0000, 0.0000, 0.0000) 12 O -0.017846 0.097055 25.842326 ( 0.0000, 0.0000, 0.0000) 13 O 4.430887 1.552603 24.579295 ( 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 3.194265 3.047921 20.138300 ( 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 -0.005376 3.120148 23.363361 ( 0.0000, 0.0000, 0.0000) 23 O 3.189544 3.053471 22.715855 ( 0.0000, 0.0000, 0.0000) 24 O 1.224737 4.657024 21.375919 ( 0.0000, 0.0000, 0.0000) 25 O 5.164832 4.657178 21.375014 ( 0.0000, 0.0000, 0.0000) 26 O -0.014731 3.004557 25.842041 ( 0.0000, 0.0000, 0.0000) 27 O 4.405329 4.700554 24.632897 ( 0.0000, 0.0000, 0.0000) 28 O 1.977480 4.706906 24.632424 ( 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 3.196231 6.216930 20.078980 ( 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 -0.003355 6.215179 23.302578 ( 0.0000, 0.0000, 0.0000) 38 O 3.196946 6.215837 22.556266 ( 0.0000, 0.0000, 0.0000) 39 O 1.224396 7.774523 21.375716 ( 0.0000, 0.0000, 0.0000) 40 O 5.163589 7.773728 21.374540 ( 0.0000, 0.0000, 0.0000) 41 O -0.003536 6.213866 25.732664 ( 0.0000, 0.0000, 0.0000) 42 O 4.405486 7.718513 24.636849 ( 0.0000, 0.0000, 0.0000) 43 O 1.977518 7.723449 24.630148 ( 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 -0.003930 -0.020708 21.452208 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193092 1.552691 21.440534 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189202 -0.039828 24.773368 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.008167 1.551097 24.758299 ( 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 -0.003458 3.124849 21.451800 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190472 3.138487 24.776205 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002448 6.215689 21.451477 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192571 6.212732 24.333758 ( 0.0000, 0.0000, 0.0000) 67 O 3.175370 2.997840 26.465447 ( 0.0000, 0.0000, 0.0000) 68 O 3.185736 0.103765 26.461883 ( 0.0000, 0.0000, 0.0000) 69 O 1.945970 1.548327 24.578602 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.006648 7.725981 24.604442 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005853 4.701585 24.603471 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.194651 7.804215 21.350343 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.195331 4.627532 21.350719 ( 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 01:56:38 -3.81 +inf -515.865196 3 1 -0.1623 iter: 2 01:57:36 -2.07 -2.38 -544.573093 3 1 +2.3247 iter: 3 01:58:36 -2.21 -1.42 -515.557305 4 1 +0.6732 iter: 4 01:59:35 -2.87 -2.54 -515.626461 3 1 +0.1452 iter: 5 02:00:33 -3.31 -2.59 -515.625603 3 1 -0.0353 iter: 6 02:01:32 -3.74 -2.75 -515.583076 3 1 +0.0869 iter: 7 02:02:31 -4.21 -3.17 -515.596872 3 1 +0.2124 iter: 8 02:03:30 -4.26 -3.07 -515.594499 2 1 +0.2416 iter: 9 02:04:29 -4.39 -3.15 -515.582774 3 1 +0.1431 iter: 10 02:05:27 -4.77 -3.22 -515.588259 2 1 +0.2067 iter: 11 02:06:26 -4.98 -3.33 -515.585994 3 1 +0.2154 iter: 12 02:07:25 -5.43 -3.36 -515.581617 3 1 +0.2069 iter: 13 02:08:24 -6.07 -3.71 -515.581571 2 1 +0.1915 iter: 14 02:09:22 -6.29 -3.83 -515.580571 2 1 +0.1804 iter: 15 02:10:21 -6.39 -4.10 -515.581406 2 1 +0.1858 iter: 16 02:11:20 -6.55 -3.85 -515.580672 2 1 +0.1881 iter: 17 02:12:18 -6.85 -3.95 -515.581419 2 1 +0.1952 iter: 18 02:13:17 -6.89 -3.79 -515.581340 2 1 +0.1933 iter: 19 02:14:16 -7.06 -3.80 -515.581037 2 1 +0.1902 iter: 20 02:15:15 -6.98 -3.90 -515.580455 2 1 +0.1838 iter: 21 02:16:14 -6.69 -4.14 -515.579707 2 1 +0.1755 iter: 22 02:17:13 -6.89 -4.57 -515.579995 2 1 +0.1726 iter: 23 02:18:11 -7.16 -4.66 -515.580044 1 1 +0.1704 iter: 24 02:19:10 -7.46 -4.65 -515.580167 2 1 +0.1694 Converged after 24 iterations. Dipole moment: (-54.995886, -64.315505, -0.408868) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.174693) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002106) 1 O ( 0.000000, 0.000000, -0.010181) 2 O ( 0.000000, 0.000000, -0.003577) 3 O ( 0.000000, 0.000000, -0.003559) 4 O ( 0.000000, 0.000000, 0.024316) 5 O ( 0.000000, 0.000000, -0.007476) 6 O ( 0.000000, 0.000000, 0.000436) 7 O ( 0.000000, 0.000000, 0.000523) 8 O ( 0.000000, 0.000000, 0.025277) 9 O ( 0.000000, 0.000000, 0.009749) 10 O ( 0.000000, 0.000000, -0.005783) 11 O ( 0.000000, 0.000000, -0.005874) 12 O ( 0.000000, 0.000000, -0.187744) 13 O ( 0.000000, 0.000000, -0.013002) 14 O ( 0.000000, 0.000000, 0.002078) 15 O ( 0.000000, 0.000000, -0.010172) 16 O ( 0.000000, 0.000000, 0.007548) 17 O ( 0.000000, 0.000000, 0.007545) 18 O ( 0.000000, 0.000000, 0.024566) 19 O ( 0.000000, 0.000000, -0.007515) 20 O ( 0.000000, 0.000000, 0.001049) 21 O ( 0.000000, 0.000000, 0.001057) 22 O ( 0.000000, 0.000000, 0.025309) 23 O ( 0.000000, 0.000000, 0.010211) 24 O ( 0.000000, 0.000000, 0.009018) 25 O ( 0.000000, 0.000000, 0.009323) 26 O ( 0.000000, 0.000000, -0.187505) 27 O ( 0.000000, 0.000000, 0.005267) 28 O ( 0.000000, 0.000000, 0.005537) 29 O ( 0.000000, 0.000000, 0.006022) 30 O ( 0.000000, 0.000000, -0.012645) 31 O ( 0.000000, 0.000000, 0.007560) 32 O ( 0.000000, 0.000000, 0.007548) 33 O ( 0.000000, 0.000000, 0.056827) 34 O ( 0.000000, 0.000000, 0.006431) 35 O ( 0.000000, 0.000000, 0.001038) 36 O ( 0.000000, 0.000000, 0.001065) 37 O ( 0.000000, 0.000000, 0.043067) 38 O ( 0.000000, 0.000000, -0.004297) 39 O ( 0.000000, 0.000000, 0.008883) 40 O ( 0.000000, 0.000000, 0.009199) 41 O ( 0.000000, 0.000000, 0.202700) 42 O ( 0.000000, 0.000000, 0.005592) 43 O ( 0.000000, 0.000000, 0.005228) 44 O ( 0.000000, 0.000000, -0.013827) 45 O ( 0.000000, 0.000000, -0.013806) 46 O ( 0.000000, 0.000000, -0.152953) 47 Ru ( 0.000000, 0.000000, -0.086308) 48 Ru ( 0.000000, 0.000000, 0.563733) 49 Ru ( 0.000000, 0.000000, -0.051715) 50 Ru ( 0.000000, 0.000000, 0.008137) 51 Ru ( 0.000000, 0.000000, 0.030996) 52 Ru ( 0.000000, 0.000000, -0.235435) 53 Ru ( 0.000000, 0.000000, -0.012060) 54 Ru ( 0.000000, 0.000000, -0.955535) 55 Ru ( 0.000000, 0.000000, -0.086442) 56 Ru ( 0.000000, 0.000000, -0.635354) 57 Ru ( 0.000000, 0.000000, -0.051600) 58 Ru ( 0.000000, 0.000000, 0.007780) 59 Ru ( 0.000000, 0.000000, 0.033640) 60 Ru ( 0.000000, 0.000000, -0.011994) 61 Ru ( 0.000000, 0.000000, 0.347034) 62 Ru ( 0.000000, 0.000000, -0.635594) 63 Ru ( 0.000000, 0.000000, -0.020318) 64 Ru ( 0.000000, 0.000000, 0.008097) 65 Ru ( 0.000000, 0.000000, -0.192173) 66 Ru ( 0.000000, 0.000000, -0.243414) 67 O ( 0.000000, 0.000000, -0.018783) 68 O ( 0.000000, 0.000000, -0.018819) 69 O ( 0.000000, 0.000000, -0.013968) 70 Ni ( 0.000000, 0.000000, 0.586316) 71 Ni ( 0.000000, 0.000000, 0.588730) 72 Ni ( 0.000000, 0.000000, 0.808392) 73 Ni ( 0.000000, 0.000000, 0.812476) Energy contributions relative to reference atoms: (reference = -2732704.271245) Kinetic: +389.766921 Potential: -540.495552 External: +0.000000 XC: -388.955080 Entropy (-ST): -1.664481 Local: +24.935785 -------------------------- Free energy: -516.412408 Extrapolated: -515.580167 Dipole-layer corrected work functions: 5.671620, 6.912090 eV Spin contamination: 4.735818 electrons Fermi level: -6.29186 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.36197 0.22281 -6.32262 0.19211 0 341 -6.32707 0.19571 -6.31766 0.18805 0 342 -6.32589 0.19476 -6.31277 0.18403 0 343 -6.27194 0.15013 -6.24801 0.13071 1 340 -6.34991 0.21373 -6.34360 0.20885 1 341 -6.31613 0.18679 -6.30747 0.17966 1 342 -6.28172 0.15823 -6.26235 0.14226 1 343 -6.23583 0.12116 -6.21108 0.10279 No gap Forces in eV/Ang: 0 O -0.00031 -0.00487 -0.39556 1 O 0.00099 0.08074 0.49152 2 O -0.50040 0.00002 -0.66263 3 O 0.50058 -0.00010 -0.66227 4 O -0.00413 -0.01078 -0.00536 5 O -0.00611 0.14245 0.36534 6 O 0.07453 -0.00007 -0.22778 7 O -0.07776 -0.00109 -0.23562 8 O 0.00901 -0.01140 0.00888 9 O -0.00192 -0.02368 -0.02661 10 O 0.00077 -0.00231 -0.01017 11 O -0.00276 -0.00449 0.00248 12 O 0.01226 0.03443 0.00232 13 O -0.00123 -0.00595 0.00291 14 O -0.00039 0.00273 -0.39560 15 O 0.00110 -0.07911 0.49388 16 O -0.47603 0.01354 -0.66032 17 O 0.47631 0.01360 -0.66017 18 O -0.00439 0.00709 -0.00500 19 O -0.00449 -0.15797 0.36587 20 O 0.09078 -0.11227 -0.17371 21 O -0.09215 -0.11113 -0.17962 22 O 0.00826 -0.00508 0.01152 23 O -0.00293 0.00523 -0.03626 24 O 0.00377 -0.00610 -0.01762 25 O -0.02786 -0.01510 -0.01096 26 O 0.00985 -0.03471 0.00570 27 O 0.00191 -0.02509 -0.01050 28 O 0.00117 -0.01796 0.00066 29 O -0.00072 -0.00075 -0.32553 30 O 0.00027 -0.00006 0.60709 31 O -0.47624 -0.01360 -0.66038 32 O 0.47633 -0.01359 -0.66027 33 O -0.00684 -0.00003 0.02262 34 O -0.00429 -0.00617 0.16543 35 O 0.09094 0.11008 -0.17523 36 O -0.09260 0.10990 -0.17948 37 O -0.00585 -0.00503 -0.01375 38 O -0.00513 -0.00555 0.09453 39 O -0.00027 0.00384 -0.01787 40 O -0.02661 0.01270 -0.00792 41 O -0.00851 -0.00232 -0.00602 42 O 0.00511 0.01386 0.00082 43 O 0.00054 0.00449 -0.00054 44 O 0.00046 0.04304 1.39462 45 O -0.00004 -0.04302 1.39448 46 O 0.00007 0.00050 1.33384 47 Ru -0.00010 -0.00378 1.68519 48 Ru -0.00140 -0.00027 -2.43610 49 Ru -0.00345 -0.04708 0.59431 50 Ru 0.00292 0.00083 -0.26690 51 Ru -0.00675 -0.03007 0.02099 52 Ru -0.00437 -0.00090 -0.00050 53 Ru 0.00096 -0.00981 0.03367 54 Ru 0.00484 -0.00237 0.00503 55 Ru -0.00000 0.00370 1.68487 56 Ru -0.00056 0.02614 -2.47587 57 Ru -0.00400 0.04180 0.59833 58 Ru 0.00352 0.01772 -0.23902 59 Ru -0.00402 0.02652 0.01938 60 Ru -0.00214 -0.00556 0.04048 61 Ru -0.00015 0.00003 1.61345 62 Ru -0.00061 -0.02665 -2.47617 63 Ru -0.00181 0.00068 1.06791 64 Ru 0.00358 -0.01457 -0.23901 65 Ru -0.01220 -0.00051 0.02623 66 Ru -0.00379 -0.00686 -0.09373 67 O 0.00235 0.03305 -0.02958 68 O -0.06447 -0.00860 -0.01028 69 O 0.02828 0.02404 -0.00538 70 Ni 0.00037 0.01242 -0.01175 71 Ni -0.00053 -0.02366 -0.00961 72 Ni -0.01029 0.00752 -0.00060 73 Ni -0.00792 -0.01086 -0.00084 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ni O O O O Ru Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194042 0.057126 20.137217 ( 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 -0.002473 -0.023886 23.368016 ( 0.0000, 0.0000, 0.0000) 9 O 3.190493 0.043189 22.708939 ( 0.0000, 0.0000, 0.0000) 10 O 1.240367 1.549993 21.428849 ( 0.0000, 0.0000, 0.0000) 11 O 5.145333 1.550286 21.427373 ( 0.0000, 0.0000, 0.0000) 12 O -0.015496 0.105499 25.848526 ( 0.0000, 0.0000, 0.0000) 13 O 4.434370 1.551135 24.577053 ( 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 3.193068 3.049735 20.137540 ( 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 -0.002294 3.121886 23.366226 ( 0.0000, 0.0000, 0.0000) 23 O 3.188365 3.056068 22.707245 ( 0.0000, 0.0000, 0.0000) 24 O 1.223425 4.656901 21.372942 ( 0.0000, 0.0000, 0.0000) 25 O 5.160731 4.655660 21.373168 ( 0.0000, 0.0000, 0.0000) 26 O -0.012265 2.994729 25.848914 ( 0.0000, 0.0000, 0.0000) 27 O 4.405003 4.693386 24.628012 ( 0.0000, 0.0000, 0.0000) 28 O 1.976620 4.701128 24.629563 ( 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 3.194735 6.216851 20.083993 ( 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 -0.005052 6.214197 23.301547 ( 0.0000, 0.0000, 0.0000) 38 O 3.195788 6.214940 22.562832 ( 0.0000, 0.0000, 0.0000) 39 O 1.222292 7.774224 21.373123 ( 0.0000, 0.0000, 0.0000) 40 O 5.159386 7.774549 21.373638 ( 0.0000, 0.0000, 0.0000) 41 O -0.005896 6.213776 25.733467 ( 0.0000, 0.0000, 0.0000) 42 O 4.405517 7.720578 24.633675 ( 0.0000, 0.0000, 0.0000) 43 O 1.976870 7.725793 24.626496 ( 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 -0.005295 -0.021760 21.453156 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191470 1.552265 21.440151 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190398 -0.041379 24.781366 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004939 1.550341 24.759787 ( 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 -0.004774 3.125287 21.452424 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191604 3.136364 24.785203 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004867 6.215454 21.450142 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190836 6.210346 24.329514 ( 0.0000, 0.0000, 0.0000) 67 O 3.175739 3.003718 26.471068 ( 0.0000, 0.0000, 0.0000) 68 O 3.173970 0.102773 26.468976 ( 0.0000, 0.0000, 0.0000) 69 O 1.949056 1.552907 24.570675 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.006814 7.722554 24.605524 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.006519 4.703127 24.605231 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.192689 7.804061 21.352230 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.193736 4.626742 21.352302 ( 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 02:21:25 -2.40 +inf -515.734544 3 1 -0.0754 iter: 2 02:22:25 -2.24 -2.49 -531.648159 2 1 +1.7254 iter: 3 02:23:24 -2.35 -1.55 -515.673544 3 1 +0.9791 iter: 4 02:24:22 -2.90 -2.47 -515.528538 3 1 +0.4035 iter: 5 02:25:21 -3.34 -3.07 -515.576943 3 1 +0.1813 iter: 6 02:26:20 -3.74 -3.14 -515.580417 3 1 +0.1403 iter: 7 02:27:19 -4.12 -3.18 -515.593577 3 1 +0.2478 iter: 8 02:28:18 -4.63 -3.07 -515.579957 2 1 +0.2398 iter: 9 02:29:16 -5.01 -3.37 -515.585460 2 1 +0.2582 iter: 10 02:30:15 -5.24 -3.22 -515.589165 2 1 +0.2898 iter: 11 02:31:14 -4.97 -3.14 -515.577506 3 1 +0.2412 iter: 12 02:32:13 -5.18 -3.55 -515.578595 2 1 +0.2313 iter: 13 02:33:12 -5.35 -3.58 -515.583261 3 1 +0.2276 iter: 14 02:34:10 -5.29 -3.33 -515.577376 2 1 +0.1806 iter: 15 02:35:09 -5.40 -3.54 -515.578705 2 1 +0.1801 iter: 16 02:36:08 -5.67 -3.74 -515.578658 2 1 +0.1873 iter: 17 02:37:07 -5.80 -3.83 -515.580700 2 1 +0.2148 iter: 18 02:38:06 -5.51 -3.58 -515.578512 3 1 +0.1853 iter: 19 02:39:04 -5.68 -3.85 -515.578808 3 1 +0.1580 iter: 20 02:40:03 -5.47 -3.39 -515.578977 2 1 +0.1653 iter: 21 02:41:02 -6.17 -3.96 -515.578651 2 1 +0.1506 iter: 22 02:42:00 -6.08 -3.61 -515.578583 2 1 +0.1509 iter: 23 02:42:59 -6.67 -3.68 -515.578696 2 1 +0.1432 iter: 24 02:43:58 -6.03 -3.56 -515.578791 2 1 +0.1595 iter: 25 02:44:57 -6.41 -4.01 -515.578468 2 1 +0.1674 iter: 26 02:45:55 -6.27 -4.00 -515.579298 2 1 +0.1844 iter: 27 02:46:54 -6.15 -4.09 -515.578583 2 1 +0.1750 iter: 28 02:47:53 -6.79 -4.02 -515.578750 2 1 +0.1728 iter: 29 02:48:52 -7.00 -4.08 -515.579001 2 1 +0.1731 iter: 30 02:49:51 -6.65 -4.20 -515.578353 2 1 +0.1597 iter: 31 02:50:49 -6.66 -3.65 -515.578549 2 1 +0.1608 iter: 32 02:51:48 -6.84 -3.74 -515.578515 2 1 +0.1525 iter: 33 02:52:47 -6.81 -3.60 -515.578756 2 1 +0.1465 iter: 34 02:53:45 -6.39 -3.60 -515.579201 2 1 +0.1505 iter: 35 02:54:44 -6.50 -3.80 -515.579023 2 1 +0.1515 iter: 36 02:55:43 -6.48 -3.81 -515.578702 2 1 +0.1631 iter: 37 02:56:41 -6.25 -3.93 -515.578852 2 1 +0.1789 iter: 38 02:57:40 -6.08 -4.17 -515.579889 2 1 +0.1984 iter: 39 02:58:39 -6.07 -3.92 -515.578430 2 1 +0.1911 iter: 40 02:59:38 -6.32 -4.12 -515.579192 2 1 +0.1962 iter: 41 03:00:36 -6.47 -4.38 -515.578906 2 1 +0.1948 iter: 42 03:01:35 -6.74 -4.75 -515.578921 2 1 +0.1935 iter: 43 03:02:34 -7.29 -4.79 -515.578873 2 1 +0.1918 iter: 44 03:03:33 -7.73 -4.70 -515.579026 2 1 +0.1916 Converged after 44 iterations. Dipole moment: (-55.358884, -63.480378, -0.402816) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.191382) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002166) 1 O ( 0.000000, 0.000000, -0.010193) 2 O ( 0.000000, 0.000000, -0.003651) 3 O ( 0.000000, 0.000000, -0.003616) 4 O ( 0.000000, 0.000000, 0.025155) 5 O ( 0.000000, 0.000000, -0.007675) 6 O ( 0.000000, 0.000000, 0.000411) 7 O ( 0.000000, 0.000000, 0.000524) 8 O ( 0.000000, 0.000000, 0.026344) 9 O ( 0.000000, 0.000000, 0.010257) 10 O ( 0.000000, 0.000000, -0.005746) 11 O ( 0.000000, 0.000000, -0.006007) 12 O ( 0.000000, 0.000000, -0.188766) 13 O ( 0.000000, 0.000000, -0.012367) 14 O ( 0.000000, 0.000000, 0.002152) 15 O ( 0.000000, 0.000000, -0.010175) 16 O ( 0.000000, 0.000000, 0.007587) 17 O ( 0.000000, 0.000000, 0.007577) 18 O ( 0.000000, 0.000000, 0.025666) 19 O ( 0.000000, 0.000000, -0.007691) 20 O ( 0.000000, 0.000000, 0.000895) 21 O ( 0.000000, 0.000000, 0.000939) 22 O ( 0.000000, 0.000000, 0.026269) 23 O ( 0.000000, 0.000000, 0.011038) 24 O ( 0.000000, 0.000000, 0.008686) 25 O ( 0.000000, 0.000000, 0.009222) 26 O ( 0.000000, 0.000000, -0.190380) 27 O ( 0.000000, 0.000000, 0.006004) 28 O ( 0.000000, 0.000000, 0.006121) 29 O ( 0.000000, 0.000000, 0.006182) 30 O ( 0.000000, 0.000000, -0.012604) 31 O ( 0.000000, 0.000000, 0.007596) 32 O ( 0.000000, 0.000000, 0.007580) 33 O ( 0.000000, 0.000000, 0.055338) 34 O ( 0.000000, 0.000000, 0.006532) 35 O ( 0.000000, 0.000000, 0.000915) 36 O ( 0.000000, 0.000000, 0.000959) 37 O ( 0.000000, 0.000000, 0.044528) 38 O ( 0.000000, 0.000000, -0.005084) 39 O ( 0.000000, 0.000000, 0.008574) 40 O ( 0.000000, 0.000000, 0.009163) 41 O ( 0.000000, 0.000000, 0.201614) 42 O ( 0.000000, 0.000000, 0.006576) 43 O ( 0.000000, 0.000000, 0.005873) 44 O ( 0.000000, 0.000000, -0.013916) 45 O ( 0.000000, 0.000000, -0.013882) 46 O ( 0.000000, 0.000000, -0.153820) 47 Ru ( 0.000000, 0.000000, -0.087409) 48 Ru ( 0.000000, 0.000000, 0.564926) 49 Ru ( 0.000000, 0.000000, -0.052831) 50 Ru ( 0.000000, 0.000000, 0.008710) 51 Ru ( 0.000000, 0.000000, 0.033597) 52 Ru ( 0.000000, 0.000000, -0.236895) 53 Ru ( 0.000000, 0.000000, -0.012030) 54 Ru ( 0.000000, 0.000000, -0.960609) 55 Ru ( 0.000000, 0.000000, -0.087396) 56 Ru ( 0.000000, 0.000000, -0.637142) 57 Ru ( 0.000000, 0.000000, -0.052720) 58 Ru ( 0.000000, 0.000000, 0.007499) 59 Ru ( 0.000000, 0.000000, 0.035951) 60 Ru ( 0.000000, 0.000000, -0.011710) 61 Ru ( 0.000000, 0.000000, 0.348395) 62 Ru ( 0.000000, 0.000000, -0.637301) 63 Ru ( 0.000000, 0.000000, -0.016016) 64 Ru ( 0.000000, 0.000000, 0.007623) 65 Ru ( 0.000000, 0.000000, -0.192671) 66 Ru ( 0.000000, 0.000000, -0.235987) 67 O ( 0.000000, 0.000000, -0.018192) 68 O ( 0.000000, 0.000000, -0.017985) 69 O ( 0.000000, 0.000000, -0.013519) 70 Ni ( 0.000000, 0.000000, 0.592783) 71 Ni ( 0.000000, 0.000000, 0.595412) 72 Ni ( 0.000000, 0.000000, 0.803994) 73 Ni ( 0.000000, 0.000000, 0.808402) Energy contributions relative to reference atoms: (reference = -2732704.271245) Kinetic: +389.575692 Potential: -540.334414 External: +0.000000 XC: -388.913672 Entropy (-ST): -1.662929 Local: +24.924833 -------------------------- Free energy: -516.410491 Extrapolated: -515.579026 Dipole-layer corrected work functions: 5.671665, 6.893776 eV Spin contamination: 4.740335 electrons Fermi level: -6.28272 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.36171 0.22927 -6.31501 0.19335 0 341 -6.31987 0.19728 -6.30768 0.18736 0 342 -6.31560 0.19382 -6.30172 0.18245 0 343 -6.26075 0.14843 -6.23898 0.13078 1 340 -6.33868 0.21212 -6.33274 0.20750 1 341 -6.30675 0.18659 -6.29750 0.17896 1 342 -6.27197 0.15772 -6.25274 0.14187 1 343 -6.22569 0.12039 -6.20101 0.10213 No gap Forces in eV/Ang: 0 O -0.00074 -0.00381 -0.39246 1 O 0.00118 0.08436 0.48669 2 O -0.49866 0.00001 -0.66593 3 O 0.49906 -0.00011 -0.66550 4 O -0.00514 0.02437 -0.01736 5 O -0.01278 0.14087 0.36802 6 O 0.07357 -0.00055 -0.22381 7 O -0.07760 -0.00173 -0.23534 8 O -0.01801 0.00853 -0.04462 9 O -0.00061 -0.00022 0.03351 10 O -0.02077 -0.00671 0.02386 11 O 0.02002 -0.00615 0.03168 12 O 0.02098 -0.06078 0.01852 13 O -0.10047 -0.01282 0.04551 14 O -0.00077 0.00185 -0.39278 15 O 0.00129 -0.08170 0.49048 16 O -0.47458 0.01357 -0.66326 17 O 0.47492 0.01367 -0.66298 18 O -0.00196 -0.03373 -0.01684 19 O -0.01046 -0.15856 0.36656 20 O 0.08758 -0.10603 -0.17011 21 O -0.09018 -0.10581 -0.17908 22 O -0.01573 -0.00689 -0.04404 23 O 0.00090 -0.01097 0.01553 24 O -0.01081 0.00696 0.01672 25 O 0.00652 0.00416 0.01001 26 O 0.01577 0.05573 0.00806 27 O -0.00809 0.09498 0.01129 28 O 0.03980 0.03503 0.01346 29 O -0.00113 -0.00096 -0.32305 30 O 0.00092 -0.00014 0.61567 31 O -0.47482 -0.01367 -0.66332 32 O 0.47500 -0.01365 -0.66309 33 O 0.00070 0.00140 -0.03835 34 O -0.01203 -0.00631 0.15872 35 O 0.08775 0.10364 -0.17183 36 O -0.09067 0.10406 -0.17919 37 O 0.00102 -0.00799 -0.05248 38 O -0.01303 -0.00340 -0.21987 39 O -0.00472 -0.01450 0.01180 40 O 0.01398 -0.00879 0.00763 41 O -0.00133 -0.01302 0.00877 42 O -0.03328 -0.00951 0.01393 43 O 0.03873 -0.05562 0.01844 44 O 0.00062 0.04145 1.39447 45 O 0.00001 -0.04166 1.39417 46 O -0.00008 0.00092 1.33217 47 Ru -0.00026 -0.00288 1.68674 48 Ru -0.00174 -0.00022 -2.43861 49 Ru -0.00445 -0.05777 0.60187 50 Ru 0.00618 0.00059 -0.25981 51 Ru -0.01244 -0.01444 0.02454 52 Ru -0.00093 -0.00912 -0.02520 53 Ru 0.00809 0.03081 -0.07967 54 Ru 0.00411 0.00993 -0.02583 55 Ru -0.00020 0.00296 1.68648 56 Ru -0.00078 0.02669 -2.47540 57 Ru -0.00556 0.04827 0.60571 58 Ru 0.00650 0.01244 -0.23441 59 Ru -0.00905 0.00785 0.02964 60 Ru 0.00128 -0.02430 -0.16490 61 Ru -0.00031 -0.00005 1.61395 62 Ru -0.00112 -0.02753 -2.47564 63 Ru -0.00375 0.00126 1.11195 64 Ru 0.00705 -0.00862 -0.23391 65 Ru -0.02735 -0.00309 0.03402 66 Ru 0.01805 0.00191 0.20940 67 O 0.00100 -0.00344 0.06795 68 O 0.01889 -0.01580 -0.02413 69 O 0.06216 -0.04160 0.05061 70 Ni 0.00679 0.05977 -0.01171 71 Ni 0.00334 -0.07942 -0.01368 72 Ni -0.01833 0.00423 -0.01507 73 Ni -0.01514 -0.01274 -0.01334 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ru Ni O O O O Ru Ru O Ru ONi O Ru O O O Ni O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194511 0.058467 20.137454 ( 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 -0.004910 -0.020949 23.365993 ( 0.0000, 0.0000, 0.0000) 9 O 3.190924 0.046625 22.712961 ( 0.0000, 0.0000, 0.0000) 10 O 1.240166 1.550090 21.431032 ( 0.0000, 0.0000, 0.0000) 11 O 5.146289 1.550700 21.428224 ( 0.0000, 0.0000, 0.0000) 12 O -0.016681 0.100453 25.844991 ( 0.0000, 0.0000, 0.0000) 13 O 4.431821 1.551892 24.578618 ( 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 3.193732 3.048561 20.137882 ( 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 -0.004128 3.120767 23.364437 ( 0.0000, 0.0000, 0.0000) 23 O 3.189044 3.054524 22.712176 ( 0.0000, 0.0000, 0.0000) 24 O 1.224200 4.656975 21.374645 ( 0.0000, 0.0000, 0.0000) 25 O 5.162948 4.656471 21.374220 ( 0.0000, 0.0000, 0.0000) 26 O -0.013560 3.000553 25.844960 ( 0.0000, 0.0000, 0.0000) 27 O 4.405200 4.697919 24.630880 ( 0.0000, 0.0000, 0.0000) 28 O 1.977307 4.704577 24.631330 ( 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 3.195569 6.216904 20.081030 ( 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 -0.004088 6.214695 23.301805 ( 0.0000, 0.0000, 0.0000) 38 O 3.196366 6.215407 22.558509 ( 0.0000, 0.0000, 0.0000) 39 O 1.223535 7.774345 21.374572 ( 0.0000, 0.0000, 0.0000) 40 O 5.161710 7.774110 21.374146 ( 0.0000, 0.0000, 0.0000) 41 O -0.004577 6.213745 25.733059 ( 0.0000, 0.0000, 0.0000) 42 O 4.405406 7.719408 24.635625 ( 0.0000, 0.0000, 0.0000) 43 O 1.977420 7.724160 24.628745 ( 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 -0.004601 -0.021425 21.452856 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192374 1.552462 21.440250 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189739 -0.040405 24.776606 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006758 1.550813 24.758902 ( 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 -0.004075 3.125251 21.452329 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190936 3.137457 24.779488 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003677 6.215574 21.451249 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191903 6.211697 24.332442 ( 0.0000, 0.0000, 0.0000) 67 O 3.175548 3.000478 26.467822 ( 0.0000, 0.0000, 0.0000) 68 O 3.180527 0.103220 26.464550 ( 0.0000, 0.0000, 0.0000) 69 O 1.947732 1.550165 24.575563 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.006677 7.724812 24.604842 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.006115 4.701793 24.604162 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193674 7.804215 21.351056 ( 0.0000, 0.0000, 2.8000) 73 Ni 3.194538 4.627072 21.351312 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:05:47 -2.85 +inf -515.608435 3 1 +0.3090 iter: 2 03:06:46 -3.18 -2.98 -516.315268 3 1 -0.2761 iter: 3 03:07:45 -3.20 -2.16 -515.781699 3 1 +0.1913 iter: 4 03:08:44 -3.61 -2.49 -515.582646 3 1 +0.1575 iter: 5 03:09:43 -4.46 -3.44 -515.583025 3 1 +0.1242 iter: 6 03:10:41 -4.75 -3.45 -515.580912 2 1 +0.1408 iter: 7 03:11:40 -5.20 -3.46 -515.581812 2 1 +0.1677 iter: 8 03:12:39 -5.50 -3.69 -515.581804 2 1 +0.1748 iter: 9 03:13:38 -5.70 -3.73 -515.581759 2 1 +0.1704 iter: 10 03:14:37 -5.65 -3.73 -515.586780 2 1 +0.2186 iter: 11 03:15:36 -5.52 -3.39 -515.580976 2 1 +0.1886 iter: 12 03:16:34 -5.84 -3.80 -515.582130 2 1 +0.1773 iter: 13 03:17:33 -6.02 -3.95 -515.581587 2 1 +0.1625 iter: 14 03:18:32 -6.28 -3.73 -515.582029 2 1 +0.1617 iter: 15 03:19:31 -6.21 -3.89 -515.581553 2 1 +0.1711 iter: 16 03:20:29 -6.20 -3.87 -515.581864 2 1 +0.1880 iter: 17 03:21:28 -6.14 -4.05 -515.582068 2 1 +0.2023 iter: 18 03:22:27 -6.05 -3.96 -515.581204 2 1 +0.1887 iter: 19 03:23:26 -6.46 -3.98 -515.581764 2 1 +0.1865 iter: 20 03:24:25 -6.75 -4.18 -515.581728 2 1 +0.1812 iter: 21 03:25:23 -6.52 -4.21 -515.581548 2 1 +0.1793 iter: 22 03:26:22 -6.71 -4.16 -515.581957 2 1 +0.1853 iter: 23 03:27:21 -7.07 -4.50 -515.581831 2 1 +0.1877 iter: 24 03:28:19 -7.13 -4.55 -515.582227 2 1 +0.1932 iter: 25 03:29:18 -7.10 -4.21 -515.582063 2 1 +0.1933 iter: 26 03:30:17 -7.32 -4.18 -515.582077 2 1 +0.1954 iter: 27 03:31:15 -7.53 -4.11 -515.581910 2 1 +0.1956 Converged after 27 iterations. Dipole moment: (-55.145498, -63.948642, -0.407620) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.191883) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002151) 1 O ( 0.000000, 0.000000, -0.010180) 2 O ( 0.000000, 0.000000, -0.003707) 3 O ( 0.000000, 0.000000, -0.003677) 4 O ( 0.000000, 0.000000, 0.024708) 5 O ( 0.000000, 0.000000, -0.007683) 6 O ( 0.000000, 0.000000, 0.000398) 7 O ( 0.000000, 0.000000, 0.000502) 8 O ( 0.000000, 0.000000, 0.026340) 9 O ( 0.000000, 0.000000, 0.010319) 10 O ( 0.000000, 0.000000, -0.005701) 11 O ( 0.000000, 0.000000, -0.005890) 12 O ( 0.000000, 0.000000, -0.189988) 13 O ( 0.000000, 0.000000, -0.012643) 14 O ( 0.000000, 0.000000, 0.002139) 15 O ( 0.000000, 0.000000, -0.010165) 16 O ( 0.000000, 0.000000, 0.007658) 17 O ( 0.000000, 0.000000, 0.007651) 18 O ( 0.000000, 0.000000, 0.025125) 19 O ( 0.000000, 0.000000, -0.007692) 20 O ( 0.000000, 0.000000, 0.000945) 21 O ( 0.000000, 0.000000, 0.000980) 22 O ( 0.000000, 0.000000, 0.026216) 23 O ( 0.000000, 0.000000, 0.010964) 24 O ( 0.000000, 0.000000, 0.008884) 25 O ( 0.000000, 0.000000, 0.009328) 26 O ( 0.000000, 0.000000, -0.191039) 27 O ( 0.000000, 0.000000, 0.005759) 28 O ( 0.000000, 0.000000, 0.005900) 29 O ( 0.000000, 0.000000, 0.006190) 30 O ( 0.000000, 0.000000, -0.012651) 31 O ( 0.000000, 0.000000, 0.007664) 32 O ( 0.000000, 0.000000, 0.007650) 33 O ( 0.000000, 0.000000, 0.056004) 34 O ( 0.000000, 0.000000, 0.006515) 35 O ( 0.000000, 0.000000, 0.000954) 36 O ( 0.000000, 0.000000, 0.000995) 37 O ( 0.000000, 0.000000, 0.044184) 38 O ( 0.000000, 0.000000, -0.004625) 39 O ( 0.000000, 0.000000, 0.008764) 40 O ( 0.000000, 0.000000, 0.009237) 41 O ( 0.000000, 0.000000, 0.202408) 42 O ( 0.000000, 0.000000, 0.006207) 43 O ( 0.000000, 0.000000, 0.005650) 44 O ( 0.000000, 0.000000, -0.013918) 45 O ( 0.000000, 0.000000, -0.013890) 46 O ( 0.000000, 0.000000, -0.154677) 47 Ru ( 0.000000, 0.000000, -0.088534) 48 Ru ( 0.000000, 0.000000, 0.569620) 49 Ru ( 0.000000, 0.000000, -0.052998) 50 Ru ( 0.000000, 0.000000, 0.008809) 51 Ru ( 0.000000, 0.000000, 0.035403) 52 Ru ( 0.000000, 0.000000, -0.236269) 53 Ru ( 0.000000, 0.000000, -0.012346) 54 Ru ( 0.000000, 0.000000, -0.963949) 55 Ru ( 0.000000, 0.000000, -0.088451) 56 Ru ( 0.000000, 0.000000, -0.641245) 57 Ru ( 0.000000, 0.000000, -0.052921) 58 Ru ( 0.000000, 0.000000, 0.007157) 59 Ru ( 0.000000, 0.000000, 0.037646) 60 Ru ( 0.000000, 0.000000, -0.012166) 61 Ru ( 0.000000, 0.000000, 0.351804) 62 Ru ( 0.000000, 0.000000, -0.641362) 63 Ru ( 0.000000, 0.000000, -0.015638) 64 Ru ( 0.000000, 0.000000, 0.007256) 65 Ru ( 0.000000, 0.000000, -0.192967) 66 Ru ( 0.000000, 0.000000, -0.237867) 67 O ( 0.000000, 0.000000, -0.018655) 68 O ( 0.000000, 0.000000, -0.018452) 69 O ( 0.000000, 0.000000, -0.013746) 70 Ni ( 0.000000, 0.000000, 0.592937) 71 Ni ( 0.000000, 0.000000, 0.595594) 72 Ni ( 0.000000, 0.000000, 0.803346) 73 Ni ( 0.000000, 0.000000, 0.807729) Energy contributions relative to reference atoms: (reference = -2732704.271245) Kinetic: +389.604774 Potential: -540.329250 External: +0.000000 XC: -388.946088 Entropy (-ST): -1.663209 Local: +24.920258 -------------------------- Free energy: -516.413514 Extrapolated: -515.581910 Dipole-layer corrected work functions: 5.670248, 6.906931 eV Spin contamination: 4.751929 electrons Fermi level: -6.28859 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.36221 0.22539 -6.31924 0.19201 0 341 -6.32548 0.19706 -6.31440 0.18806 0 342 -6.32215 0.19437 -6.30557 0.18079 0 343 -6.26803 0.14959 -6.24457 0.13056 1 340 -6.34591 0.21317 -6.33833 0.20728 1 341 -6.31325 0.18712 -6.30314 0.17877 1 342 -6.27857 0.15832 -6.25935 0.14248 1 343 -6.23220 0.12088 -6.20707 0.10226 No gap Forces in eV/Ang: 0 O -0.00047 -0.00418 -0.39155 1 O 0.00114 0.08126 0.49138 2 O -0.49949 0.00001 -0.66515 3 O 0.49977 -0.00011 -0.66476 4 O -0.00414 0.00501 -0.00031 5 O -0.00844 0.14149 0.36933 6 O 0.07504 -0.00037 -0.22598 7 O -0.07875 -0.00133 -0.23485 8 O -0.00559 0.00370 -0.01486 9 O 0.00050 -0.00874 0.01235 10 O -0.00607 -0.00307 0.00834 11 O 0.00432 -0.00375 0.01277 12 O 0.01506 -0.00649 0.00108 13 O -0.02972 -0.00690 0.01890 14 O -0.00053 0.00212 -0.39178 15 O 0.00123 -0.07913 0.49435 16 O -0.47478 0.01330 -0.66250 17 O 0.47508 0.01338 -0.66227 18 O -0.00271 -0.00907 0.00148 19 O -0.00637 -0.15770 0.36913 20 O 0.09001 -0.11026 -0.17209 21 O -0.09209 -0.10942 -0.17880 22 O -0.00392 -0.01052 -0.01264 23 O -0.00095 -0.00209 0.00903 24 O 0.00132 -0.00148 -0.00113 25 O -0.01087 -0.00424 0.00079 26 O 0.00925 0.01643 -0.00425 27 O -0.00128 0.02711 0.00043 28 O 0.01172 0.00955 0.00679 29 O -0.00081 -0.00084 -0.32149 30 O 0.00064 -0.00010 0.61260 31 O -0.47500 -0.01337 -0.66256 32 O 0.47512 -0.01336 -0.66238 33 O -0.00331 0.00051 -0.01046 34 O -0.00660 -0.00629 0.16427 35 O 0.09021 0.10796 -0.17387 36 O -0.09258 0.10788 -0.17901 37 O -0.00054 -0.00439 -0.02192 38 O -0.00438 -0.00121 -0.01130 39 O 0.00178 -0.00276 -0.00337 40 O -0.00786 0.00146 0.00017 41 O -0.00248 -0.00581 -0.00232 42 O -0.00418 -0.00133 0.00554 43 O 0.01034 -0.02106 0.00882 44 O 0.00050 0.04014 1.40001 45 O -0.00000 -0.04019 1.39978 46 O 0.00000 0.00065 1.33754 47 Ru -0.00020 -0.00274 1.68738 48 Ru -0.00154 -0.00025 -2.42659 49 Ru -0.00449 -0.05194 0.60146 50 Ru 0.00461 0.00071 -0.26000 51 Ru -0.00559 -0.01914 0.01432 52 Ru -0.00725 -0.00257 -0.00789 53 Ru -0.00204 -0.01143 0.00210 54 Ru 0.00642 0.00185 0.02742 55 Ru -0.00011 0.00273 1.68710 56 Ru -0.00066 0.02311 -2.46840 57 Ru -0.00537 0.04486 0.60577 58 Ru 0.00531 0.01505 -0.23296 59 Ru -0.00316 0.01267 0.01354 60 Ru -0.00334 -0.00150 0.00420 61 Ru -0.00025 -0.00000 1.61395 62 Ru -0.00082 -0.02380 -2.46867 63 Ru -0.00362 0.00101 1.08315 64 Ru 0.00560 -0.01150 -0.23287 65 Ru -0.01389 -0.00087 0.01785 66 Ru 0.00083 -0.00332 -0.02815 67 O 0.00049 0.01754 -0.00881 68 O -0.02370 -0.01591 0.00291 69 O 0.02191 -0.00466 0.02049 70 Ni 0.00372 0.00925 -0.00300 71 Ni 0.00199 -0.02239 -0.00164 72 Ni -0.01105 0.00980 -0.00094 73 Ni -0.00958 -0.01523 -0.00134 Writing to Ni-AC2_HJ-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.729 4.728 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 143.769 143.769 0.4% | Hamiltonian: 5.858 0.004 0.0% | Atomic: 0.005 0.005 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.005 0.005 0.0% | Communicate: 2.719 2.719 0.0% | Hartree integrate/restrict: 0.056 0.056 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.560 0.575 0.0% | Communicate bwd 0: 0.177 0.177 0.0% | Communicate bwd 1: 0.206 0.206 0.0% | Communicate fwd 0: 0.172 0.172 0.0% | Communicate fwd 1: 0.220 0.220 0.0% | fft: 0.090 0.090 0.0% | fft2: 0.120 0.120 0.0% | XC 3D grid: 1.504 1.504 0.0% | vbar: 0.005 0.005 0.0% | LCAO initialization: 52.313 4.164 0.0% | LCAO eigensolver: 24.161 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.212 7.212 0.0% | Orbital Layouts: 16.847 16.847 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.079 0.079 0.0% | LCAO to grid: 20.431 20.431 0.1% | Set positions (LCAO WFS): 3.557 2.827 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.386 0.386 0.0% | mktci: 0.338 0.338 0.0% | Redistribute: 0.011 0.011 0.0% | SCF-cycle: 35168.939 190.644 0.5% | Davidson: 34472.718 5931.456 16.6% |------| Apply hamiltonian: 842.980 842.980 2.4% || Subspace diag: 4918.277 0.359 0.0% | calc_h_matrix: 1992.217 1307.615 3.7% || Apply hamiltonian: 684.602 684.602 1.9% || diagonalize: 312.806 312.806 0.9% | rotate_psi: 2612.894 2612.894 7.3% |--| calc. matrices: 14133.712 9638.191 26.9% |----------| Apply hamiltonian: 4495.521 4495.521 12.6% |----| diagonalize: 3432.494 3432.494 9.6% |---| rotate_psi: 5213.799 5213.799 14.6% |-----| Density: 81.304 0.019 0.0% | Atomic density matrices: 11.262 11.262 0.0% | Mix: 3.923 3.923 0.0% | Multipole moments: 0.593 0.593 0.0% | Pseudo density: 65.506 65.490 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 367.765 0.243 0.0% | Atomic: 0.328 0.323 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.352 0.352 0.0% | Communicate: 174.635 174.635 0.5% | Hartree integrate/restrict: 3.821 3.821 0.0% | Poisson: 94.625 34.127 0.1% | Communicate bwd 0: 11.377 11.377 0.0% | Communicate bwd 1: 12.646 12.646 0.0% | Communicate fwd 0: 10.565 10.565 0.0% | Communicate fwd 1: 12.856 12.856 0.0% | fft: 5.976 5.976 0.0% | fft2: 7.079 7.079 0.0% | XC 3D grid: 93.437 93.437 0.3% | vbar: 0.324 0.324 0.0% | Orthonormalize: 56.508 0.011 0.0% | calc_s_matrix: 9.779 9.779 0.0% | inverse-cholesky: 26.486 26.486 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 20.230 20.230 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 426.910 426.910 1.2% | ------------------------------------------------------------------- Total: 35802.530 100.0% Memory usage: 502.43 MiB Date: Sat Jun 11 03:31:34 2022