___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node488.cluster Date: Tue Jun 14 00:15:34 2022 Arch: x86_64 Pid: 1303 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2812540.840561 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 79.54 MiB Calculator: 231.49 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 223.06 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.51 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1327 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197344 0.002884 20.164267 ( 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 -0.001722 0.014676 23.358093 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.005344 22.722111 ( 0.0000, 0.0000, 0.0000) 10 O 1.243712 1.550915 21.416875 ( 0.0000, 0.0000, 0.0000) 11 O 5.150268 1.551149 21.416779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006660 0.072185 25.810662 ( 0.0000, 0.0000, 0.0000) 13 O 4.406521 1.553516 24.660230 ( 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 3.196877 3.102583 20.166013 ( 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 -0.001746 3.087174 23.355892 ( 0.0000, 0.0000, 0.0000) 23 O 3.194607 3.099727 22.717406 ( 0.0000, 0.0000, 0.0000) 24 O 1.245781 4.650686 21.409232 ( 0.0000, 0.0000, 0.0000) 25 O 5.146879 4.649916 21.408521 ( 0.0000, 0.0000, 0.0000) 26 O -0.007284 3.034882 25.809127 ( 0.0000, 0.0000, 0.0000) 27 O 4.409317 4.695498 24.571082 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196954 6.216629 20.178554 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003717 6.214926 23.299878 ( 0.0000, 0.0000, 0.0000) 37 O 3.195841 6.216387 22.633282 ( 0.0000, 0.0000, 0.0000) 38 O 1.245909 7.781593 21.410656 ( 0.0000, 0.0000, 0.0000) 39 O 5.147206 7.782187 21.409831 ( 0.0000, 0.0000, 0.0000) 40 O -0.003805 6.214376 25.709118 ( 0.0000, 0.0000, 0.0000) 41 O 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 42 O 1.978765 7.735330 24.574879 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194183 -0.040978 24.854392 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003532 1.552595 24.740909 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196243 4.655461 21.446016 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 0.0000) 67 O 3.181168 6.200927 26.608253 ( 0.0000, 0.0000, 0.0000) 68 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 69 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003848 4.697269 24.573657 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193349 3.143284 24.852528 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:17:33 +0.44 +inf -652.176811 3 1 +0.6320 iter: 2 00:18:31 -0.11 -1.10 -754.478030 37 1 +0.3541 iter: 3 00:19:30 -0.11 -1.04 -831.750529 23 1 +6.7860 iter: 4 00:20:29 -0.83 -0.85 -571.234332 34 1 +1.6560 iter: 5 00:21:28 -0.52 -1.20 -615.437390 35 1 +2.3157 iter: 6 00:22:26 -0.91 -1.16 -520.754274 35 1 +6.6728 iter: 7 00:23:24 -0.94 -1.40 -523.671856 37 1 +2.1468 iter: 8 00:24:23 -1.58 -1.38 -513.825422 38 1 +3.3716 iter: 9 00:25:21 -1.88 -1.50 -513.937945 3 1 +3.3237 iter: 10 00:26:19 -2.22 -1.50 -512.494281 3 1 +3.0021 iter: 11 00:27:18 -1.91 -1.55 -531.222795 3 1 +7.3989 iter: 12 00:28:17 -1.59 -1.38 -519.273887 3 1 +2.3502 iter: 13 00:29:16 -1.98 -1.46 -512.476920 4 1 +2.6541 iter: 14 00:30:14 -2.12 -1.62 -513.778311 4 1 +3.4833 iter: 15 00:31:12 -2.25 -1.64 -518.117159 4 1 +3.6021 iter: 16 00:32:10 -2.32 -1.59 -514.641302 3 1 +3.6603 iter: 17 00:33:09 -1.90 -1.75 -518.946990 4 1 +1.9341 iter: 18 00:34:07 -2.25 -1.63 -516.907272 3 1 +2.4059 iter: 19 00:35:06 -2.57 -1.70 -515.114987 4 1 +2.5643 iter: 20 00:36:05 -2.26 -1.74 -512.598567 3 1 +3.6942 iter: 21 00:37:03 -2.26 -2.01 -511.861230 4 1 +2.4355 iter: 22 00:38:01 -2.63 -2.11 -511.274528 4 1 +3.0987 iter: 23 00:38:59 -2.80 -2.26 -511.675966 3 1 +3.3990 iter: 24 00:39:58 -2.98 -2.22 -511.059992 2 1 +2.8862 iter: 25 00:40:57 -3.21 -2.45 -511.056500 3 1 +2.7825 iter: 26 00:41:55 -3.55 -2.45 -511.044977 3 1 +2.8194 iter: 27 00:42:54 -3.87 -2.51 -511.010621 3 1 +2.8231 iter: 28 00:43:52 -3.80 -2.57 -511.042548 3 1 +2.7477 iter: 29 00:44:50 -3.78 -2.55 -511.075275 3 1 +2.8931 iter: 30 00:45:49 -3.84 -2.58 -511.013679 3 1 +2.8394 iter: 31 00:46:47 -3.83 -2.78 -511.126207 3 1 +2.8661 iter: 32 00:47:45 -3.64 -2.54 -511.047777 3 1 +2.6272 iter: 33 00:48:44 -4.01 -2.69 -511.016076 3 1 +2.5798 iter: 34 00:49:42 -4.09 -3.06 -511.018375 3 1 +2.6354 iter: 35 00:50:41 -4.77 -2.97 -511.018986 3 1 +2.6487 iter: 36 00:51:40 -5.10 -2.96 -511.013279 2 1 +2.6325 iter: 37 00:52:39 -5.28 -3.01 -511.022422 3 1 +2.6542 iter: 38 00:53:37 -4.40 -2.97 -511.064071 2 1 +2.6563 iter: 39 00:54:36 -4.36 -3.00 -511.030649 3 1 +2.5359 iter: 40 00:55:34 -4.46 -3.17 -511.045349 3 1 +2.4756 iter: 41 00:56:32 -4.61 -3.24 -511.064691 2 1 +2.4155 iter: 42 00:57:31 -4.93 -2.84 -511.061265 2 1 +2.3854 iter: 43 00:58:29 -4.92 -2.88 -511.048005 3 1 +2.4058 iter: 44 00:59:28 -5.42 -3.40 -511.047550 3 1 +2.3984 iter: 45 01:00:26 -5.55 -3.37 -511.049789 2 1 +2.3922 iter: 46 01:01:25 -5.79 -3.36 -511.049972 2 1 +2.3835 iter: 47 01:02:23 -4.83 -3.33 -511.057063 3 1 +2.3969 iter: 48 01:03:21 -5.01 -2.99 -511.052230 2 1 +2.4466 iter: 49 01:04:20 -4.98 -3.43 -511.050305 3 1 +2.4296 iter: 50 01:05:18 -5.12 -3.18 -511.055631 3 1 +2.4667 iter: 51 01:06:17 -5.15 -3.37 -511.052506 3 1 +2.4389 iter: 52 01:07:16 -5.58 -3.62 -511.053898 2 1 +2.4230 iter: 53 01:08:14 -5.46 -3.55 -511.052684 3 1 +2.4354 iter: 54 01:09:13 -5.58 -3.45 -511.055214 2 1 +2.4240 iter: 55 01:10:12 -5.43 -3.55 -511.061255 3 1 +2.4291 iter: 56 01:11:10 -5.60 -3.53 -511.059365 3 1 +2.4097 iter: 57 01:12:09 -5.79 -3.75 -511.061606 3 1 +2.4111 iter: 58 01:13:08 -5.77 -3.73 -511.065707 3 1 +2.4042 iter: 59 01:14:07 -5.60 -3.45 -511.066959 2 1 +2.3692 iter: 60 01:15:06 -5.77 -3.89 -511.066161 2 1 +2.3678 iter: 61 01:16:05 -6.13 -3.82 -511.065580 2 1 +2.3687 iter: 62 01:17:03 -6.03 -3.80 -511.069707 2 1 +2.3487 iter: 63 01:18:02 -5.38 -3.83 -511.079661 3 1 +2.3246 iter: 64 01:19:01 -5.44 -3.67 -511.077129 2 1 +2.3009 iter: 65 01:19:59 -5.42 -3.77 -511.082286 2 1 +2.2794 iter: 66 01:20:58 -5.28 -3.80 -511.089116 2 1 +2.2517 iter: 67 01:21:57 -5.27 -3.73 -511.091637 2 1 +2.2254 iter: 68 01:22:55 -5.30 -3.96 -511.095696 2 1 +2.2003 iter: 69 01:23:54 -5.37 -3.91 -511.097426 2 1 +2.1858 iter: 70 01:24:52 -5.64 -3.97 -511.097818 2 1 +2.1828 iter: 71 01:25:51 -5.94 -3.90 -511.096683 2 1 +2.1953 iter: 72 01:26:49 -5.61 -3.89 -511.102281 2 1 +2.1830 iter: 73 01:27:48 -5.13 -4.14 -511.108904 2 1 +2.1505 iter: 74 01:28:47 -5.25 -4.19 -511.110670 2 1 +2.1535 iter: 75 01:29:45 -5.40 -3.97 -511.111762 2 1 +2.1496 iter: 76 01:30:44 -5.76 -4.18 -511.111991 1 1 +2.1496 iter: 77 01:31:42 -5.96 -4.12 -511.112649 2 1 +2.1468 iter: 78 01:32:40 -6.05 -4.06 -511.114931 2 1 +2.1448 iter: 79 01:33:39 -5.67 -4.12 -511.118614 2 1 +2.1406 iter: 80 01:34:38 -5.43 -4.01 -511.122265 2 1 +2.1493 iter: 81 01:35:36 -5.65 -4.12 -511.122236 2 1 +2.1633 iter: 82 01:36:35 -5.72 -4.18 -511.118224 2 1 +2.1737 iter: 83 01:37:33 -6.39 -4.09 -511.119318 2 1 +2.1764 iter: 84 01:38:31 -5.92 -3.97 -511.123954 2 1 +2.1855 iter: 85 01:39:30 -5.45 -4.07 -511.127966 2 1 +2.1872 iter: 86 01:40:29 -5.45 -4.17 -511.129820 2 1 +2.2018 iter: 87 01:41:28 -5.76 -4.19 -511.130096 2 1 +2.2141 iter: 88 01:42:27 -6.07 -4.11 -511.128354 2 1 +2.2154 iter: 89 01:43:25 -6.40 -4.03 -511.127317 2 1 +2.2150 iter: 90 01:44:24 -6.32 -4.07 -511.129889 2 1 +2.2166 iter: 91 01:45:22 -6.03 -4.06 -511.131689 2 1 +2.2253 iter: 92 01:46:21 -5.99 -4.19 -511.133449 2 1 +2.2405 iter: 93 01:47:20 -5.52 -4.20 -511.138219 2 1 +2.2703 iter: 94 01:48:19 -5.20 -3.92 -511.142464 2 1 +2.2980 iter: 95 01:49:17 -5.38 -4.04 -511.140267 2 1 +2.3142 iter: 96 01:50:16 -5.92 -4.10 -511.141590 2 1 +2.3102 iter: 97 01:51:14 -5.70 -4.06 -511.145317 2 1 +2.3425 iter: 98 01:52:13 -5.36 -4.14 -511.150366 2 1 +2.4177 iter: 99 01:53:12 -5.42 -4.39 -511.152084 2 1 +2.4609 iter: 100 01:54:10 -5.68 -4.34 -511.151188 2 1 +2.4713 iter: 101 01:55:09 -5.87 -4.02 -511.152759 2 1 +2.4766 iter: 102 01:56:08 -6.18 -3.87 -511.152340 2 1 +2.4778 iter: 103 01:57:06 -6.32 -3.84 -511.153609 2 1 +2.4806 iter: 104 01:58:05 -6.33 -3.96 -511.155056 2 1 +2.5072 iter: 105 01:59:03 -5.99 -4.19 -511.157518 2 1 +2.5601 iter: 106 02:00:02 -5.73 -4.22 -511.160357 2 1 +2.6117 iter: 107 02:01:00 -5.63 -4.22 -511.161780 2 1 +2.6616 iter: 108 02:01:59 -5.93 -4.22 -511.162463 2 1 +2.6657 iter: 109 02:02:58 -5.80 -4.12 -511.159013 2 1 +2.6417 iter: 110 02:03:57 -6.05 -4.16 -511.158036 2 1 +2.6283 iter: 111 02:04:55 -5.94 -4.06 -511.155480 2 1 +2.6149 iter: 112 02:05:54 -5.61 -4.12 -511.159101 2 1 +2.6837 iter: 113 02:06:52 -5.70 -4.35 -511.159458 2 1 +2.7291 iter: 114 02:07:51 -5.80 -4.29 -511.159427 2 1 +2.7613 iter: 115 02:08:49 -5.90 -4.25 -511.162181 2 1 +2.7734 iter: 116 02:09:48 -6.01 -3.95 -511.163625 2 1 +2.7856 iter: 117 02:10:47 -5.99 -4.17 -511.160771 2 1 +2.7416 iter: 118 02:11:45 -5.50 -4.12 -511.167098 2 1 +2.8026 iter: 119 02:12:44 -5.31 -4.09 -511.171615 2 1 +2.8965 iter: 120 02:13:42 -5.56 -4.14 -511.171524 2 1 +2.8921 iter: 121 02:14:41 -5.91 -4.04 -511.171351 2 1 +2.8961 iter: 122 02:15:40 -6.26 -4.12 -511.172523 2 1 +2.9192 iter: 123 02:16:38 -6.28 -4.13 -511.173156 2 1 +2.9343 iter: 124 02:17:37 -5.71 -4.12 -511.176532 2 1 +3.0117 iter: 125 02:18:35 -5.15 -4.18 -511.180886 3 1 +3.1369 iter: 126 02:19:33 -5.17 -4.17 -511.183050 2 1 +3.1818 iter: 127 02:20:32 -5.32 -4.14 -511.180266 2 1 +3.1122 iter: 128 02:21:30 -5.48 -3.91 -511.177728 2 1 +3.0629 iter: 129 02:22:29 -5.58 -3.92 -511.176537 2 1 +3.0255 iter: 130 02:23:28 -5.77 -3.89 -511.174748 2 1 +2.9968 iter: 131 02:24:27 -4.93 -3.98 -511.182043 3 1 +3.1594 iter: 132 02:25:25 -5.19 -4.12 -511.184985 2 1 +3.2162 iter: 133 02:26:24 -5.35 -4.13 -511.186118 2 1 +3.2505 iter: 134 02:27:23 -5.71 -4.02 -511.186977 2 1 +3.2682 iter: 135 02:28:21 -5.82 -3.99 -511.187858 2 1 +3.2976 iter: 136 02:29:20 -5.92 -3.96 -511.187315 2 1 +3.2720 iter: 137 02:30:18 -6.50 -3.96 -511.187469 2 1 +3.2665 iter: 138 02:31:17 -5.64 -3.95 -511.187072 2 1 +3.2000 iter: 139 02:32:16 -5.26 -3.51 -511.188168 2 1 +3.2846 iter: 140 02:33:14 -5.16 -4.11 -511.191196 2 1 +3.3672 iter: 141 02:34:13 -5.46 -3.95 -511.190592 2 1 +3.3432 iter: 142 02:35:12 -5.80 -3.83 -511.192132 2 1 +3.3679 iter: 143 02:36:10 -6.03 -3.88 -511.192752 2 1 +3.3752 iter: 144 02:37:09 -6.15 -3.84 -511.193204 2 1 +3.3885 iter: 145 02:38:07 -6.08 -3.69 -511.194207 2 1 +3.4175 iter: 146 02:39:06 -5.15 -3.85 -511.188261 2 1 +3.3313 iter: 147 02:40:04 -5.02 -3.72 -511.194929 2 1 +3.4137 iter: 148 02:41:03 -4.80 -3.61 -511.196622 3 1 +3.4906 iter: 149 02:42:01 -4.94 -4.14 -511.199390 2 1 +3.5062 iter: 150 02:43:00 -5.21 -4.08 -511.199483 2 1 +3.5270 iter: 151 02:43:59 -5.69 -4.17 -511.199961 2 1 +3.5324 iter: 152 02:44:58 -6.02 -4.13 -511.200462 2 1 +3.5336 iter: 153 02:45:57 -5.66 -4.16 -511.200096 2 1 +3.5509 iter: 154 02:46:56 -5.98 -4.23 -511.200927 2 1 +3.5439 iter: 155 02:47:54 -6.55 -4.11 -511.201006 2 1 +3.5462 iter: 156 02:48:53 -6.21 -3.99 -511.201134 2 1 +3.5601 iter: 157 02:49:51 -6.39 -4.19 -511.201237 2 1 +3.5637 iter: 158 02:50:50 -5.67 -4.18 -511.202058 2 1 +3.5253 iter: 159 02:51:49 -5.83 -4.09 -511.201355 2 1 +3.5057 iter: 160 02:52:47 -6.13 -4.20 -511.201023 2 1 +3.4955 iter: 161 02:53:46 -6.30 -4.27 -511.200978 2 1 +3.4759 iter: 162 02:54:44 -6.03 -4.35 -511.200710 2 1 +3.4438 iter: 163 02:55:43 -6.07 -4.36 -511.200259 2 1 +3.4285 iter: 164 02:56:43 -6.50 -4.41 -511.200205 2 1 +3.4230 iter: 165 02:57:42 -6.66 -4.46 -511.200405 2 1 +3.4043 iter: 166 02:58:43 -6.78 -4.36 -511.200217 2 1 +3.3965 iter: 167 02:59:42 -6.75 -4.48 -511.200365 2 1 +3.3752 iter: 168 03:00:43 -6.10 -4.60 -511.200301 2 1 +3.3210 iter: 169 03:01:43 -6.24 -4.63 -511.199959 2 1 +3.3012 iter: 170 03:02:43 -6.61 -4.62 -511.199895 2 1 +3.2941 iter: 171 03:03:44 -7.10 -4.62 -511.199852 2 1 +3.2993 iter: 172 03:04:44 -7.45 -4.44 -511.199934 2 1 +3.2927 Converged after 172 iterations. Dipole moment: (-57.185167, -49.466861, -0.354797) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.347769) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006258) 1 O ( 0.000000, 0.000000, 0.025582) 2 O ( 0.000000, 0.000000, -0.003880) 3 O ( 0.000000, 0.000000, -0.003767) 4 O ( 0.000000, 0.000000, -0.009025) 5 O ( 0.000000, 0.000000, -0.006258) 6 O ( 0.000000, 0.000000, -0.000406) 7 O ( 0.000000, 0.000000, -0.000293) 8 O ( 0.000000, 0.000000, 0.016297) 9 O ( 0.000000, 0.000000, 0.003998) 10 O ( 0.000000, 0.000000, 0.003724) 11 O ( 0.000000, 0.000000, 0.003395) 12 O ( 0.000000, 0.000000, -0.167787) 13 O ( 0.000000, 0.000000, 0.057438) 14 O ( 0.000000, 0.000000, 0.005449) 15 O ( 0.000000, 0.000000, 0.025403) 16 O ( 0.000000, 0.000000, -0.002749) 17 O ( 0.000000, 0.000000, -0.002785) 18 O ( 0.000000, 0.000000, -0.007414) 19 O ( 0.000000, 0.000000, -0.008493) 20 O ( 0.000000, 0.000000, -0.000848) 21 O ( 0.000000, 0.000000, -0.001004) 22 O ( 0.000000, 0.000000, 0.023439) 23 O ( 0.000000, 0.000000, 0.086886) 24 O ( 0.000000, 0.000000, -0.002144) 25 O ( 0.000000, 0.000000, -0.001298) 26 O ( 0.000000, 0.000000, -0.140373) 27 O ( 0.000000, 0.000000, 0.047843) 28 O ( 0.000000, 0.000000, 0.004907) 29 O ( 0.000000, 0.000000, 0.024583) 30 O ( 0.000000, 0.000000, -0.002752) 31 O ( 0.000000, 0.000000, -0.002726) 32 O ( 0.000000, 0.000000, -0.002876) 33 O ( 0.000000, 0.000000, -0.001714) 34 O ( 0.000000, 0.000000, -0.000444) 35 O ( 0.000000, 0.000000, -0.000283) 36 O ( 0.000000, 0.000000, 0.035117) 37 O ( 0.000000, 0.000000, 0.007188) 38 O ( 0.000000, 0.000000, 0.000317) 39 O ( 0.000000, 0.000000, 0.000149) 40 O ( 0.000000, 0.000000, 0.209580) 41 O ( 0.000000, 0.000000, -0.006911) 42 O ( 0.000000, 0.000000, 0.010338) 43 O ( 0.000000, 0.000000, 0.134012) 44 O ( 0.000000, 0.000000, 0.135768) 45 O ( 0.000000, 0.000000, 0.126371) 46 Ru ( 0.000000, 0.000000, -0.053238) 47 Ru ( 0.000000, 0.000000, 0.571947) 48 Ru ( 0.000000, 0.000000, -0.070654) 49 Ru ( 0.000000, 0.000000, 0.001250) 50 Ru ( 0.000000, 0.000000, 0.099122) 51 Ru ( 0.000000, 0.000000, -0.014798) 52 Ru ( 0.000000, 0.000000, 0.046562) 53 Ru ( 0.000000, 0.000000, -0.838642) 54 Ru ( 0.000000, 0.000000, -0.063288) 55 Ru ( 0.000000, 0.000000, 0.537292) 56 Ru ( 0.000000, 0.000000, -0.063174) 57 Ru ( 0.000000, 0.000000, 0.018911) 58 Ru ( 0.000000, 0.000000, 0.017331) 59 Ru ( 0.000000, 0.000000, 0.065948) 60 Ru ( 0.000000, 0.000000, -0.024168) 61 Ru ( 0.000000, 0.000000, 0.502073) 62 Ru ( 0.000000, 0.000000, -0.076471) 63 Ru ( 0.000000, 0.000000, 0.009658) 64 Ru ( 0.000000, 0.000000, -0.081202) 65 Ru ( 0.000000, 0.000000, -0.013060) 66 Ru ( 0.000000, 0.000000, -0.288409) 67 O ( 0.000000, 0.000000, -0.100173) 68 O ( 0.000000, 0.000000, -0.016382) 69 O ( 0.000000, 0.000000, 0.030244) 70 Ni ( 0.000000, 0.000000, 0.537693) 71 Ni ( 0.000000, 0.000000, 0.649275) 72 Ni ( 0.000000, 0.000000, 1.213665) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +376.956516 Potential: -530.894796 External: +0.000000 XC: -380.207187 Entropy (-ST): -1.698785 Local: +23.794926 -------------------------- Free energy: -512.049326 Extrapolated: -511.199934 Dipole-layer corrected work functions: 5.652565, 6.728988 eV Spin contamination: 2.643022 electrons Fermi level: -6.19078 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.38271 0.29069 -6.17675 0.15499 0 338 -6.33191 0.26799 -6.14135 0.12630 0 339 -6.29264 0.24490 -6.10085 0.09640 0 340 -6.25695 0.21988 -6.08374 0.08511 1 337 -6.34160 0.27294 -6.16408 0.14455 1 338 -6.29107 0.24388 -6.11407 0.10571 1 339 -6.24455 0.21043 -6.07479 0.07957 1 340 -6.20873 0.18159 -6.05148 0.06631 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00035 0.02460 -0.36566 1 O 0.00011 -0.01189 0.38190 2 O -0.48313 -0.00122 -0.67187 3 O 0.48366 -0.00205 -0.67080 4 O 0.00489 0.14354 -0.06671 5 O -0.00420 0.07128 0.42335 6 O -0.01872 -0.00310 -0.07668 7 O 0.02004 -0.00299 -0.07801 8 O -0.01484 -0.09294 -0.03041 9 O -0.01735 -0.03003 -0.17562 10 O -0.06076 -0.01627 -0.01572 11 O 0.07306 0.00829 -0.00353 12 O -0.01996 0.17226 -0.08312 13 O 0.14346 -0.49053 0.36548 14 O -0.00139 -0.01702 -0.36745 15 O 0.00030 0.01875 0.41946 16 O -0.47645 -0.00125 -0.67010 17 O 0.47805 -0.00102 -0.67008 18 O -0.01116 -0.00569 0.11204 19 O 0.00579 -0.08677 0.38280 20 O -0.05058 0.00057 -0.04383 21 O 0.04929 -0.00107 -0.04906 22 O 0.28923 0.28434 0.15177 23 O -0.23314 0.33756 -0.89859 24 O -0.03140 0.01245 0.00004 25 O 0.05382 0.03542 -0.04301 26 O 0.30122 0.45029 -0.10477 27 O -2.18606 0.25608 0.72387 28 O 0.00005 -0.01220 -0.34470 29 O 0.00022 -0.00118 0.39512 30 O -0.47158 0.00289 -0.67035 31 O 0.47278 0.00290 -0.66970 32 O -0.01031 -0.09669 -0.12192 33 O -0.00294 -0.00711 0.49407 34 O -0.03460 -0.00051 -0.05190 35 O 0.03386 0.00025 -0.05670 36 O 0.33285 -0.39509 0.27414 37 O -0.23444 -0.27657 0.33865 38 O 0.01402 -0.00242 -0.02061 39 O -0.01703 -0.01569 0.00923 40 O 0.54805 -0.39542 -0.20443 41 O -0.11195 -0.10765 -0.07409 42 O -0.20437 -0.20308 -0.04900 43 O 0.00058 0.01297 1.50571 44 O -0.00086 -0.00610 1.51518 45 O -0.00107 -0.00648 1.51169 46 Ru -0.00054 0.00208 1.66596 47 Ru -0.00066 -0.01274 -2.45292 48 Ru -0.00130 0.01570 0.39183 49 Ru 0.00150 0.00410 -0.31276 50 Ru 0.02310 0.00069 0.03666 51 Ru 0.00364 -0.01494 0.60073 52 Ru 0.04008 1.39084 0.21240 53 Ru -0.15663 -0.39939 0.30713 54 Ru -0.00069 -0.00229 1.67340 55 Ru -0.00081 0.01991 -2.42379 56 Ru -0.00185 -0.03794 0.40567 57 Ru 0.00758 0.02897 -0.35911 58 Ru -0.05948 -0.03497 0.00454 59 Ru 0.08908 -0.11056 0.47131 60 Ru 0.00019 0.00048 1.65847 61 Ru -0.00035 -0.00900 -2.39531 62 Ru -0.00260 0.00675 0.43761 63 Ru 0.00507 -0.02378 -0.33996 64 Ru -0.05448 0.01618 -0.16494 65 Ru -0.04207 0.08308 0.04461 66 Ru 1.83548 -0.07801 -0.40698 67 O -0.44971 -0.39806 0.26778 68 O -0.02477 -0.12735 0.00414 69 O -0.04460 -0.01984 0.59396 70 Ni 0.02379 0.09608 0.03528 71 Ni -0.60505 0.25796 0.10035 72 Ni 0.78680 -0.18184 -2.05113 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197414 0.004934 20.163314 ( 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 -0.001934 0.013348 23.357659 ( 0.0000, 0.0000, 0.0000) 9 O 3.196136 0.004915 22.719603 ( 0.0000, 0.0000, 0.0000) 10 O 1.242844 1.550683 21.416651 ( 0.0000, 0.0000, 0.0000) 11 O 5.151312 1.551267 21.416729 ( 0.0000, 0.0000, 0.0000) 12 O -0.006945 0.074646 25.809474 ( 0.0000, 0.0000, 0.0000) 13 O 4.408571 1.546509 24.665451 ( 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 3.196718 3.102502 20.167613 ( 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 0.002386 3.091236 23.358060 ( 0.0000, 0.0000, 0.0000) 23 O 3.191277 3.104550 22.704569 ( 0.0000, 0.0000, 0.0000) 24 O 1.245332 4.650864 21.409233 ( 0.0000, 0.0000, 0.0000) 25 O 5.147648 4.650422 21.407907 ( 0.0000, 0.0000, 0.0000) 26 O -0.002981 3.041315 25.807630 ( 0.0000, 0.0000, 0.0000) 27 O 4.378088 4.699156 24.581423 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196807 6.215247 20.176813 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.001037 6.209282 23.303795 ( 0.0000, 0.0000, 0.0000) 37 O 3.192492 6.212436 22.638120 ( 0.0000, 0.0000, 0.0000) 38 O 1.246109 7.781558 21.410362 ( 0.0000, 0.0000, 0.0000) 39 O 5.146963 7.781963 21.409963 ( 0.0000, 0.0000, 0.0000) 40 O 0.004024 6.208727 25.706198 ( 0.0000, 0.0000, 0.0000) 41 O 4.407953 7.731061 24.576602 ( 0.0000, 0.0000, 0.0000) 42 O 1.975846 7.732428 24.574179 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000516 -0.004214 21.440163 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197040 1.551337 21.467356 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194756 -0.021109 24.857426 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005769 1.546889 24.745296 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001770 3.108580 21.438520 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197516 4.653881 21.452749 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002043 6.216034 21.444748 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196043 7.778724 21.447843 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.219490 6.212332 24.927629 ( 0.0000, 0.0000, 0.0000) 67 O 3.174744 6.195240 26.612078 ( 0.0000, 0.0000, 0.0000) 68 O 3.198810 -0.045302 26.545290 ( 0.0000, 0.0000, 0.0000) 69 O 1.981699 1.551784 24.671239 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003316 7.732589 24.575812 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.012491 4.700954 24.575091 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.204589 3.140686 24.823226 ( 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 03:07:07 -1.79 +inf -511.846142 3 1 +3.3906 iter: 2 03:08:07 -1.93 -2.36 -539.720841 4 1 +1.0263 iter: 3 03:09:07 -2.06 -1.40 -511.672037 4 1 +2.4136 iter: 4 03:10:08 -2.71 -2.29 -511.512703 4 1 +3.1077 iter: 5 03:11:06 -3.22 -2.67 -511.481279 4 1 +3.0519 iter: 6 03:12:05 -3.54 -2.88 -511.475819 3 1 +3.1313 iter: 7 03:13:03 -3.86 -2.93 -511.469265 3 1 +3.1554 iter: 8 03:14:02 -4.17 -3.13 -511.477605 3 1 +3.1729 iter: 9 03:15:01 -4.62 -3.07 -511.466669 3 1 +3.1670 iter: 10 03:15:59 -4.71 -3.35 -511.467189 2 1 +3.1708 iter: 11 03:16:58 -4.78 -3.42 -511.465372 3 1 +3.1481 iter: 12 03:17:56 -5.03 -3.33 -511.467432 3 1 +3.1684 iter: 13 03:18:55 -4.79 -3.37 -511.473913 3 1 +3.1316 iter: 14 03:19:54 -4.70 -3.15 -511.465604 3 1 +3.1460 iter: 15 03:20:52 -5.36 -3.67 -511.472081 2 1 +3.1504 iter: 16 03:21:51 -5.55 -3.26 -511.465795 3 1 +3.1427 iter: 17 03:22:49 -5.84 -3.61 -511.465712 2 1 +3.1424 iter: 18 03:23:48 -5.96 -3.79 -511.466246 2 1 +3.1418 iter: 19 03:24:47 -6.15 -3.75 -511.465645 2 1 +3.1359 iter: 20 03:25:46 -6.33 -3.92 -511.466384 2 1 +3.1368 iter: 21 03:26:44 -6.13 -3.95 -511.465742 2 1 +3.1294 iter: 22 03:27:43 -6.08 -3.80 -511.466352 2 1 +3.1253 iter: 23 03:28:41 -6.76 -4.06 -511.466086 2 1 +3.1256 iter: 24 03:29:40 -6.92 -4.20 -511.466104 2 1 +3.1245 iter: 25 03:30:38 -6.75 -4.24 -511.466799 2 1 +3.1284 iter: 26 03:31:37 -6.79 -4.11 -511.466227 2 1 +3.1250 iter: 27 03:32:36 -6.77 -4.33 -511.466556 2 1 +3.1217 iter: 28 03:33:34 -6.48 -4.41 -511.466328 2 1 +3.1163 iter: 29 03:34:32 -6.45 -3.79 -511.466457 2 1 +3.1102 iter: 30 03:35:30 -6.59 -4.27 -511.466543 2 1 +3.1137 iter: 31 03:36:29 -6.81 -4.45 -511.466709 2 1 +3.1129 iter: 32 03:37:27 -6.76 -4.59 -511.467100 2 1 +3.1120 iter: 33 03:38:25 -7.06 -4.63 -511.467007 2 1 +3.1082 iter: 34 03:39:24 -7.48 -4.70 -511.467124 2 1 +3.1070 Converged after 34 iterations. Dipole moment: (-57.948228, -50.706926, -0.359808) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.118555) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005242) 1 O ( 0.000000, 0.000000, 0.024802) 2 O ( 0.000000, 0.000000, -0.006206) 3 O ( 0.000000, 0.000000, -0.006093) 4 O ( 0.000000, 0.000000, -0.010083) 5 O ( 0.000000, 0.000000, -0.005307) 6 O ( 0.000000, 0.000000, -0.000593) 7 O ( 0.000000, 0.000000, -0.000471) 8 O ( 0.000000, 0.000000, 0.015175) 9 O ( 0.000000, 0.000000, 0.003633) 10 O ( 0.000000, 0.000000, 0.003627) 11 O ( 0.000000, 0.000000, 0.003319) 12 O ( 0.000000, 0.000000, -0.177715) 13 O ( 0.000000, 0.000000, 0.057465) 14 O ( 0.000000, 0.000000, 0.004412) 15 O ( 0.000000, 0.000000, 0.024164) 16 O ( 0.000000, 0.000000, -0.004927) 17 O ( 0.000000, 0.000000, -0.004955) 18 O ( 0.000000, 0.000000, -0.007322) 19 O ( 0.000000, 0.000000, -0.008022) 20 O ( 0.000000, 0.000000, -0.001087) 21 O ( 0.000000, 0.000000, -0.001201) 22 O ( 0.000000, 0.000000, 0.023852) 23 O ( 0.000000, 0.000000, 0.082552) 24 O ( 0.000000, 0.000000, -0.002224) 25 O ( 0.000000, 0.000000, -0.001487) 26 O ( 0.000000, 0.000000, -0.143913) 27 O ( 0.000000, 0.000000, 0.047993) 28 O ( 0.000000, 0.000000, 0.004002) 29 O ( 0.000000, 0.000000, 0.023801) 30 O ( 0.000000, 0.000000, -0.005099) 31 O ( 0.000000, 0.000000, -0.005064) 32 O ( 0.000000, 0.000000, -0.003216) 33 O ( 0.000000, 0.000000, -0.001184) 34 O ( 0.000000, 0.000000, -0.000679) 35 O ( 0.000000, 0.000000, -0.000506) 36 O ( 0.000000, 0.000000, 0.034708) 37 O ( 0.000000, 0.000000, 0.007793) 38 O ( 0.000000, 0.000000, 0.000025) 39 O ( 0.000000, 0.000000, -0.000081) 40 O ( 0.000000, 0.000000, 0.212852) 41 O ( 0.000000, 0.000000, -0.009805) 42 O ( 0.000000, 0.000000, 0.008467) 43 O ( 0.000000, 0.000000, 0.132619) 44 O ( 0.000000, 0.000000, 0.132038) 45 O ( 0.000000, 0.000000, 0.125076) 46 Ru ( 0.000000, 0.000000, -0.090339) 47 Ru ( 0.000000, 0.000000, 0.556280) 48 Ru ( 0.000000, 0.000000, -0.078178) 49 Ru ( 0.000000, 0.000000, 0.006911) 50 Ru ( 0.000000, 0.000000, 0.105189) 51 Ru ( 0.000000, 0.000000, -0.026333) 52 Ru ( 0.000000, 0.000000, 0.045518) 53 Ru ( 0.000000, 0.000000, -0.874224) 54 Ru ( 0.000000, 0.000000, -0.092946) 55 Ru ( 0.000000, 0.000000, 0.522248) 56 Ru ( 0.000000, 0.000000, -0.068655) 57 Ru ( 0.000000, 0.000000, 0.024776) 58 Ru ( 0.000000, 0.000000, 0.017941) 59 Ru ( 0.000000, 0.000000, 0.064027) 60 Ru ( 0.000000, 0.000000, -0.055955) 61 Ru ( 0.000000, 0.000000, 0.509984) 62 Ru ( 0.000000, 0.000000, -0.085325) 63 Ru ( 0.000000, 0.000000, 0.015357) 64 Ru ( 0.000000, 0.000000, -0.082681) 65 Ru ( 0.000000, 0.000000, -0.007872) 66 Ru ( 0.000000, 0.000000, -0.285719) 67 O ( 0.000000, 0.000000, -0.096959) 68 O ( 0.000000, 0.000000, -0.017111) 69 O ( 0.000000, 0.000000, 0.028519) 70 Ni ( 0.000000, 0.000000, 0.512915) 71 Ni ( 0.000000, 0.000000, 0.638340) 72 Ni ( 0.000000, 0.000000, 1.208671) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +378.417337 Potential: -532.192799 External: +0.000000 XC: -380.646208 Entropy (-ST): -1.690202 Local: +23.799648 -------------------------- Free energy: -512.312225 Extrapolated: -511.467124 Dipole-layer corrected work functions: 5.654147, 6.745772 eV Spin contamination: 2.809571 electrons Fermi level: -6.19996 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.38972 0.28987 -6.18936 0.15784 0 338 -6.33533 0.26491 -6.15260 0.12792 0 339 -6.28925 0.23649 -6.11432 0.09937 0 340 -6.26420 0.21843 -6.09704 0.08775 1 337 -6.34954 0.27232 -6.17714 0.14773 1 338 -6.29849 0.24272 -6.12711 0.10851 1 339 -6.24641 0.20470 -6.08643 0.08106 1 340 -6.21326 0.17774 -6.06307 0.06760 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 0.02330 -0.36669 1 O -0.00029 -0.01050 0.39585 2 O -0.47755 -0.00158 -0.67290 3 O 0.47794 -0.00249 -0.67190 4 O 0.01175 0.11750 -0.00132 5 O -0.00355 0.06669 0.43068 6 O -0.01761 -0.00023 -0.08102 7 O 0.01973 0.00007 -0.08084 8 O -0.01807 -0.07681 -0.00311 9 O -0.01284 -0.02841 -0.08281 10 O -0.04458 -0.01104 0.01066 11 O 0.04511 0.01752 0.02430 12 O -0.02929 0.04592 0.04343 13 O 0.12264 -0.33742 0.29677 14 O -0.00068 -0.01581 -0.36479 15 O 0.00041 0.01837 0.42661 16 O -0.47241 -0.00079 -0.67108 17 O 0.47415 -0.00043 -0.67127 18 O -0.00268 -0.01195 0.14135 19 O 0.00086 -0.08816 0.38263 20 O -0.05125 -0.00024 -0.04629 21 O 0.04987 -0.00255 -0.05310 22 O 0.20973 0.27623 0.14830 23 O -0.18780 0.22675 -0.64939 24 O -0.02983 0.00568 -0.00585 25 O 0.04262 0.02913 -0.02189 26 O 0.27481 0.37093 -0.14699 27 O -1.59729 0.15406 0.56043 28 O -0.00005 -0.01236 -0.34401 29 O 0.00127 -0.00417 0.40218 30 O -0.47071 0.00280 -0.67217 31 O 0.47199 0.00276 -0.67150 32 O -0.00690 -0.10242 -0.07518 33 O -0.00334 -0.00267 0.48956 34 O -0.03308 -0.00148 -0.05201 35 O 0.03276 -0.00028 -0.05779 36 O 0.28805 -0.35470 0.20580 37 O -0.17683 -0.23586 0.35589 38 O 0.01520 -0.00317 -0.01817 39 O -0.03025 -0.02715 0.01887 40 O 0.48247 -0.33630 -0.16148 41 O 0.05641 0.04170 -0.05681 42 O 0.00624 -0.02289 0.00355 43 O 0.00062 0.01027 1.49195 44 O -0.00082 -0.00618 1.50523 45 O -0.00028 -0.00426 1.49678 46 Ru -0.00066 0.00217 1.66163 47 Ru -0.00007 -0.01000 -2.45996 48 Ru -0.00030 0.02350 0.40009 49 Ru 0.00214 0.00542 -0.30750 50 Ru 0.02258 -0.01156 -0.00239 51 Ru -0.01212 -0.09358 0.28985 52 Ru -0.16780 0.87966 0.12819 53 Ru -0.05059 -0.10479 0.20377 54 Ru -0.00058 -0.00201 1.66702 55 Ru -0.00193 0.01840 -2.43004 56 Ru -0.00297 -0.03813 0.43449 57 Ru 0.00678 0.02120 -0.35723 58 Ru -0.01198 -0.00042 -0.00135 59 Ru 0.02215 0.05507 0.22871 60 Ru 0.00047 0.00020 1.65502 61 Ru -0.00107 -0.00940 -2.40962 62 Ru -0.00567 0.00710 0.44901 63 Ru 0.00484 -0.01704 -0.34150 64 Ru -0.02360 -0.00340 -0.09469 65 Ru -0.06794 0.03267 0.00855 66 Ru 1.18173 0.14236 0.08628 67 O -0.39013 -0.33255 -0.14092 68 O -0.00998 -0.14372 0.11556 69 O 0.06289 0.04123 0.47675 70 Ni 0.09769 -0.03256 0.03462 71 Ni -0.54774 0.14062 0.01400 72 Ni 0.53302 -0.18831 -1.90623 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197629 0.007335 20.163112 ( 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 -0.002284 0.011781 23.357524 ( 0.0000, 0.0000, 0.0000) 9 O 3.195870 0.004347 22.717711 ( 0.0000, 0.0000, 0.0000) 10 O 1.241916 1.550450 21.416792 ( 0.0000, 0.0000, 0.0000) 11 O 5.152282 1.551590 21.417137 ( 0.0000, 0.0000, 0.0000) 12 O -0.007501 0.075895 25.809997 ( 0.0000, 0.0000, 0.0000) 13 O 4.411059 1.539405 24.671522 ( 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 3.196642 3.102282 20.170339 ( 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 0.006760 3.096738 23.361011 ( 0.0000, 0.0000, 0.0000) 23 O 3.187430 3.109345 22.691019 ( 0.0000, 0.0000, 0.0000) 24 O 1.244736 4.650994 21.409133 ( 0.0000, 0.0000, 0.0000) 25 O 5.148523 4.651016 21.407416 ( 0.0000, 0.0000, 0.0000) 26 O 0.002541 3.048886 25.804827 ( 0.0000, 0.0000, 0.0000) 27 O 4.344824 4.702486 24.592978 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196661 6.213231 20.175196 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.006872 6.202138 23.308060 ( 0.0000, 0.0000, 0.0000) 37 O 3.188829 6.207648 22.645134 ( 0.0000, 0.0000, 0.0000) 38 O 1.246408 7.781497 21.409995 ( 0.0000, 0.0000, 0.0000) 39 O 5.146398 7.781455 21.410312 ( 0.0000, 0.0000, 0.0000) 40 O 0.013771 6.201897 25.702879 ( 0.0000, 0.0000, 0.0000) 41 O 4.408621 7.731488 24.575428 ( 0.0000, 0.0000, 0.0000) 42 O 1.975405 7.731492 24.574109 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000066 -0.004411 21.440220 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196841 1.549691 21.473939 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191984 -0.002289 24.860195 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007057 1.544021 24.749615 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002135 3.108480 21.438508 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198134 4.654530 21.457936 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002594 6.216019 21.442682 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.194765 7.779507 21.448109 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.244685 6.214566 24.928019 ( 0.0000, 0.0000, 0.0000) 67 O 3.166845 6.188468 26.610378 ( 0.0000, 0.0000, 0.0000) 68 O 3.198572 -0.048109 26.547284 ( 0.0000, 0.0000, 0.0000) 69 O 1.982659 1.552438 24.681011 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.001576 7.732287 24.576500 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.023511 4.704058 24.575600 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.215842 3.136968 24.785023 ( 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 03:41:36 -1.77 +inf -512.609694 3 1 +3.1565 iter: 2 03:42:34 -1.54 -2.16 -586.305201 36 1 +0.1931 iter: 3 03:43:32 -1.76 -1.27 -511.728665 36 1 +2.1168 iter: 4 03:44:31 -2.40 -2.35 -511.723181 4 1 +2.9247 iter: 5 03:45:29 -3.05 -2.63 -511.692931 4 1 +2.9051 iter: 6 03:46:28 -3.46 -2.94 -511.692781 3 1 +2.9348 iter: 7 03:47:26 -3.63 -2.99 -511.701366 2 1 +2.9824 iter: 8 03:48:25 -4.25 -2.99 -511.691489 3 1 +3.0421 iter: 9 03:49:23 -4.53 -3.29 -511.696800 3 1 +3.0406 iter: 10 03:50:21 -4.82 -3.11 -511.689427 3 1 +3.0460 iter: 11 03:51:20 -4.76 -3.23 -511.691165 3 1 +3.0511 iter: 12 03:52:18 -5.08 -3.39 -511.688917 3 1 +3.0229 iter: 13 03:53:17 -5.23 -3.22 -511.690510 3 1 +3.0410 iter: 14 03:54:15 -4.87 -3.22 -511.690267 2 1 +3.0430 iter: 15 03:55:13 -4.75 -3.44 -511.688938 2 1 +3.0613 iter: 16 03:56:11 -4.84 -3.66 -511.690030 3 1 +3.0474 iter: 17 03:57:10 -5.26 -3.56 -511.686938 3 1 +3.0312 iter: 18 03:58:08 -5.40 -3.71 -511.689260 3 1 +3.0403 iter: 19 03:59:06 -5.75 -3.83 -511.688401 3 1 +3.0313 iter: 20 04:00:04 -5.98 -3.74 -511.688606 2 1 +3.0415 iter: 21 04:01:02 -6.51 -3.97 -511.688903 2 1 +3.0415 iter: 22 04:02:01 -6.49 -3.84 -511.688275 2 1 +3.0382 iter: 23 04:02:59 -6.74 -4.00 -511.688642 2 1 +3.0370 iter: 24 04:03:57 -6.49 -3.99 -511.687728 2 1 +3.0336 iter: 25 04:04:55 -6.38 -4.02 -511.688733 2 1 +3.0374 iter: 26 04:05:53 -6.54 -4.29 -511.688705 2 1 +3.0315 iter: 27 04:06:51 -6.67 -4.09 -511.688658 2 1 +3.0371 iter: 28 04:07:50 -6.59 -4.14 -511.688814 2 1 +3.0335 iter: 29 04:08:48 -7.06 -4.40 -511.688851 2 1 +3.0320 iter: 30 04:09:47 -7.04 -4.39 -511.689145 2 1 +3.0333 iter: 31 04:10:45 -7.08 -4.48 -511.688719 2 1 +3.0310 iter: 32 04:11:43 -7.24 -4.34 -511.689148 2 1 +3.0332 iter: 33 04:12:42 -7.18 -4.43 -511.689278 2 1 +3.0293 iter: 34 04:13:40 -7.01 -4.14 -511.689109 2 1 +3.0300 iter: 35 04:14:38 -7.40 -4.88 -511.689179 2 1 +3.0297 Converged after 35 iterations. Dipole moment: (-58.951291, -51.699695, -0.361418) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.032472) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004704) 1 O ( 0.000000, 0.000000, 0.024909) 2 O ( 0.000000, 0.000000, -0.007320) 3 O ( 0.000000, 0.000000, -0.007200) 4 O ( 0.000000, 0.000000, -0.011288) 5 O ( 0.000000, 0.000000, -0.004745) 6 O ( 0.000000, 0.000000, -0.000639) 7 O ( 0.000000, 0.000000, -0.000504) 8 O ( 0.000000, 0.000000, 0.014119) 9 O ( 0.000000, 0.000000, 0.003041) 10 O ( 0.000000, 0.000000, 0.003549) 11 O ( 0.000000, 0.000000, 0.003258) 12 O ( 0.000000, 0.000000, -0.187660) 13 O ( 0.000000, 0.000000, 0.058526) 14 O ( 0.000000, 0.000000, 0.004041) 15 O ( 0.000000, 0.000000, 0.023922) 16 O ( 0.000000, 0.000000, -0.005958) 17 O ( 0.000000, 0.000000, -0.005974) 18 O ( 0.000000, 0.000000, -0.007362) 19 O ( 0.000000, 0.000000, -0.007789) 20 O ( 0.000000, 0.000000, -0.001167) 21 O ( 0.000000, 0.000000, -0.001235) 22 O ( 0.000000, 0.000000, 0.024055) 23 O ( 0.000000, 0.000000, 0.077063) 24 O ( 0.000000, 0.000000, -0.002174) 25 O ( 0.000000, 0.000000, -0.001615) 26 O ( 0.000000, 0.000000, -0.145367) 27 O ( 0.000000, 0.000000, 0.049456) 28 O ( 0.000000, 0.000000, 0.003504) 29 O ( 0.000000, 0.000000, 0.023840) 30 O ( 0.000000, 0.000000, -0.006350) 31 O ( 0.000000, 0.000000, -0.006302) 32 O ( 0.000000, 0.000000, -0.003668) 33 O ( 0.000000, 0.000000, -0.001142) 34 O ( 0.000000, 0.000000, -0.000769) 35 O ( 0.000000, 0.000000, -0.000569) 36 O ( 0.000000, 0.000000, 0.035799) 37 O ( 0.000000, 0.000000, 0.007794) 38 O ( 0.000000, 0.000000, -0.000169) 39 O ( 0.000000, 0.000000, -0.000148) 40 O ( 0.000000, 0.000000, 0.215735) 41 O ( 0.000000, 0.000000, -0.012136) 42 O ( 0.000000, 0.000000, 0.007056) 43 O ( 0.000000, 0.000000, 0.134196) 44 O ( 0.000000, 0.000000, 0.132380) 45 O ( 0.000000, 0.000000, 0.126791) 46 Ru ( 0.000000, 0.000000, -0.110098) 47 Ru ( 0.000000, 0.000000, 0.557315) 48 Ru ( 0.000000, 0.000000, -0.080155) 49 Ru ( 0.000000, 0.000000, 0.008210) 50 Ru ( 0.000000, 0.000000, 0.111082) 51 Ru ( 0.000000, 0.000000, -0.047629) 52 Ru ( 0.000000, 0.000000, 0.042563) 53 Ru ( 0.000000, 0.000000, -0.891581) 54 Ru ( 0.000000, 0.000000, -0.104247) 55 Ru ( 0.000000, 0.000000, 0.523833) 56 Ru ( 0.000000, 0.000000, -0.070144) 57 Ru ( 0.000000, 0.000000, 0.026977) 58 Ru ( 0.000000, 0.000000, 0.023333) 59 Ru ( 0.000000, 0.000000, 0.053391) 60 Ru ( 0.000000, 0.000000, -0.072729) 61 Ru ( 0.000000, 0.000000, 0.523932) 62 Ru ( 0.000000, 0.000000, -0.089410) 63 Ru ( 0.000000, 0.000000, 0.017600) 64 Ru ( 0.000000, 0.000000, -0.083387) 65 Ru ( 0.000000, 0.000000, 0.000466) 66 Ru ( 0.000000, 0.000000, -0.268553) 67 O ( 0.000000, 0.000000, -0.087498) 68 O ( 0.000000, 0.000000, -0.018702) 69 O ( 0.000000, 0.000000, 0.028107) 70 Ni ( 0.000000, 0.000000, 0.502163) 71 Ni ( 0.000000, 0.000000, 0.637063) 72 Ni ( 0.000000, 0.000000, 1.195480) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.099668 Potential: -534.493011 External: +0.000000 XC: -381.263896 Entropy (-ST): -1.678719 Local: +23.807419 -------------------------- Free energy: -512.528539 Extrapolated: -511.689179 Dipole-layer corrected work functions: 5.653989, 6.750499 eV Spin contamination: 2.883861 electrons Fermi level: -6.20224 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.39149 0.28968 -6.19388 0.15970 0 338 -6.33107 0.26129 -6.15441 0.12755 0 339 -6.28254 0.23021 -6.12006 0.10179 0 340 -6.26461 0.21702 -6.10126 0.08900 1 337 -6.35090 0.27185 -6.18045 0.14858 1 338 -6.30046 0.24251 -6.13144 0.11001 1 339 -6.24623 0.20274 -6.08832 0.08082 1 340 -6.21396 0.17642 -6.06550 0.06768 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00017 0.02215 -0.36871 1 O -0.00100 -0.00905 0.40468 2 O -0.47721 -0.00200 -0.67253 3 O 0.47741 -0.00304 -0.67157 4 O 0.01596 0.08828 0.03600 5 O -0.00261 0.06241 0.43527 6 O -0.01842 0.00351 -0.08497 7 O 0.02133 0.00394 -0.08296 8 O -0.01167 -0.05526 0.01643 9 O -0.01503 -0.02772 0.00654 10 O -0.03376 -0.00610 0.03231 11 O 0.02622 0.02690 0.04683 12 O -0.03204 -0.02493 0.12059 13 O 0.09375 -0.19458 0.21621 14 O 0.00016 -0.01435 -0.36351 15 O 0.00039 0.01769 0.42785 16 O -0.47267 -0.00026 -0.67073 17 O 0.47463 0.00029 -0.67113 18 O 0.00236 -0.01575 0.15140 19 O -0.00284 -0.08864 0.38096 20 O -0.05283 -0.00242 -0.04879 21 O 0.05118 -0.00559 -0.05716 22 O 0.13376 0.26497 0.12497 23 O -0.11759 0.12564 -0.50396 24 O -0.02582 0.00476 -0.01852 25 O 0.02819 0.02575 -0.00072 26 O 0.23717 0.26747 -0.13503 27 O -0.99083 -0.03043 0.38881 28 O -0.00012 -0.01280 -0.34374 29 O 0.00204 -0.00682 0.40454 30 O -0.47215 0.00270 -0.67256 31 O 0.47351 0.00264 -0.67180 32 O -0.00492 -0.09509 -0.04419 33 O -0.00264 0.00232 0.48527 34 O -0.03218 -0.00223 -0.05169 35 O 0.03224 -0.00017 -0.05836 36 O 0.25519 -0.31375 0.11382 37 O -0.10822 -0.17805 0.34643 38 O 0.01334 -0.00637 -0.01483 39 O -0.04011 -0.04089 0.02841 40 O 0.41646 -0.30671 -0.09573 41 O 0.17554 0.12400 -0.04030 42 O 0.14476 0.11560 0.03347 43 O 0.00049 0.00888 1.49317 44 O -0.00085 -0.00650 1.50849 45 O 0.00066 -0.00295 1.49739 46 Ru -0.00077 0.00202 1.66074 47 Ru 0.00076 -0.00830 -2.46183 48 Ru 0.00158 0.03027 0.40693 49 Ru 0.00217 0.00702 -0.30431 50 Ru 0.00777 -0.02178 -0.01123 51 Ru -0.01596 -0.14418 0.02585 52 Ru -0.25123 0.39133 0.13967 53 Ru 0.02147 0.06789 0.11285 54 Ru -0.00038 -0.00198 1.66495 55 Ru -0.00318 0.01784 -2.43186 56 Ru -0.00274 -0.03927 0.46750 57 Ru 0.00499 0.01436 -0.35613 58 Ru 0.01670 0.01791 -0.00368 59 Ru -0.02624 0.18913 0.02127 60 Ru 0.00079 0.00040 1.65464 61 Ru -0.00178 -0.00975 -2.41800 62 Ru -0.00749 0.00751 0.45384 63 Ru 0.00459 -0.01199 -0.34493 64 Ru -0.00906 -0.01579 -0.03128 65 Ru -0.07363 -0.02494 0.01095 66 Ru 0.54339 0.41113 0.14228 67 O -0.35964 -0.25179 -0.10363 68 O 0.00018 -0.16267 0.13025 69 O 0.13366 0.09526 0.35439 70 Ni 0.15440 -0.11534 0.03263 71 Ni -0.47126 0.02956 -0.05857 72 Ni 0.26777 -0.23591 -1.74081 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197917 0.009510 20.163391 ( 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 -0.002562 0.010400 23.357645 ( 0.0000, 0.0000, 0.0000) 9 O 3.195545 0.003743 22.716920 ( 0.0000, 0.0000, 0.0000) 10 O 1.241063 1.550267 21.417242 ( 0.0000, 0.0000, 0.0000) 11 O 5.153071 1.552069 21.417886 ( 0.0000, 0.0000, 0.0000) 12 O -0.008132 0.076302 25.811593 ( 0.0000, 0.0000, 0.0000) 13 O 4.413329 1.533740 24.676925 ( 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 3.196627 3.101994 20.173397 ( 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 0.010412 3.102504 23.363846 ( 0.0000, 0.0000, 0.0000) 23 O 3.184291 3.113106 22.678358 ( 0.0000, 0.0000, 0.0000) 24 O 1.244153 4.651128 21.408841 ( 0.0000, 0.0000, 0.0000) 25 O 5.149262 4.651612 21.407184 ( 0.0000, 0.0000, 0.0000) 26 O 0.007953 3.055572 25.802026 ( 0.0000, 0.0000, 0.0000) 27 O 4.317487 4.703415 24.603019 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196530 6.211173 20.173873 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.012709 6.195014 23.311347 ( 0.0000, 0.0000, 0.0000) 37 O 3.185854 6.203314 22.652532 ( 0.0000, 0.0000, 0.0000) 38 O 1.246700 7.781385 21.409647 ( 0.0000, 0.0000, 0.0000) 39 O 5.145655 7.780714 21.410821 ( 0.0000, 0.0000, 0.0000) 40 O 0.023347 6.194925 25.700245 ( 0.0000, 0.0000, 0.0000) 41 O 4.410961 7.733036 24.574395 ( 0.0000, 0.0000, 0.0000) 42 O 1.976800 7.732380 24.574430 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000197 -0.004763 21.440186 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196585 1.547237 21.477382 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187948 0.011177 24.863428 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007469 1.543232 24.753009 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002145 3.108612 21.438467 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198142 4.657074 21.460655 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002999 6.215836 21.441336 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.193327 7.779538 21.448466 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.262913 6.220776 24.928811 ( 0.0000, 0.0000, 0.0000) 67 O 3.158735 6.182316 26.609487 ( 0.0000, 0.0000, 0.0000) 68 O 3.198454 -0.051401 26.549547 ( 0.0000, 0.0000, 0.0000) 69 O 1.984648 1.553892 24.689821 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.001075 7.730848 24.577213 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.034294 4.705855 24.575146 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.224246 3.132258 24.746200 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:16:52 -1.91 +inf -512.780859 3 1 +2.9587 iter: 2 04:17:50 -1.54 -2.15 -591.933931 34 1 +0.1709 iter: 3 04:18:49 -1.76 -1.25 -511.749057 36 1 +2.2128 iter: 4 04:19:47 -2.41 -2.54 -511.848013 3 1 +2.8822 iter: 5 04:20:45 -3.00 -2.72 -511.842378 3 1 +2.8440 iter: 6 04:21:43 -3.48 -2.97 -511.846451 3 1 +2.8740 iter: 7 04:22:42 -3.64 -2.98 -511.850394 2 1 +2.9133 iter: 8 04:23:40 -4.23 -3.03 -511.845676 3 1 +2.9830 iter: 9 04:24:39 -4.60 -3.28 -511.846080 3 1 +2.9867 iter: 10 04:25:37 -4.96 -3.24 -511.846365 2 1 +3.0040 iter: 11 04:26:36 -4.98 -3.28 -511.840151 3 1 +2.9758 iter: 12 04:27:34 -5.17 -3.33 -511.841952 3 1 +2.9689 iter: 13 04:28:32 -5.26 -3.46 -511.843364 3 1 +2.9649 iter: 14 04:29:31 -5.07 -3.14 -511.840886 2 1 +2.9651 iter: 15 04:30:29 -5.02 -3.50 -511.842463 3 1 +2.9956 iter: 16 04:31:27 -5.32 -3.54 -511.841956 3 1 +2.9817 iter: 17 04:32:25 -5.32 -3.44 -511.842616 3 1 +2.9831 iter: 18 04:33:23 -5.21 -3.49 -511.839761 3 1 +2.9688 iter: 19 04:34:22 -5.04 -3.61 -511.841756 2 1 +2.9673 iter: 20 04:35:20 -5.21 -3.68 -511.840591 2 1 +2.9801 iter: 21 04:36:19 -5.71 -3.97 -511.841039 2 1 +2.9779 iter: 22 04:37:17 -6.04 -3.86 -511.841406 2 1 +2.9868 iter: 23 04:38:15 -6.02 -3.99 -511.840145 2 1 +2.9783 iter: 24 04:39:13 -6.15 -3.86 -511.841062 2 1 +2.9770 iter: 25 04:40:12 -6.81 -4.14 -511.840549 2 1 +2.9759 iter: 26 04:41:10 -6.60 -4.10 -511.841055 2 1 +2.9780 iter: 27 04:42:08 -6.77 -4.20 -511.841287 2 1 +2.9836 iter: 28 04:43:07 -6.94 -4.16 -511.841028 2 1 +2.9794 iter: 29 04:44:05 -7.04 -4.19 -511.840948 2 1 +2.9781 iter: 30 04:45:04 -6.70 -4.30 -511.840546 2 1 +2.9762 iter: 31 04:46:02 -6.55 -3.96 -511.841436 2 1 +2.9765 iter: 32 04:47:00 -6.72 -4.13 -511.841217 2 1 +2.9781 iter: 33 04:47:59 -6.66 -4.40 -511.841215 2 1 +2.9764 iter: 34 04:48:57 -6.75 -4.40 -511.841482 2 1 +2.9806 iter: 35 04:49:55 -6.82 -4.45 -511.841370 2 1 +2.9782 iter: 36 04:50:54 -7.31 -4.59 -511.841460 2 1 +2.9769 iter: 37 04:51:52 -7.55 -4.77 -511.841352 2 1 +2.9762 Converged after 37 iterations. Dipole moment: (-59.941243, -52.245226, -0.363623) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.977686) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004332) 1 O ( 0.000000, 0.000000, 0.025058) 2 O ( 0.000000, 0.000000, -0.007872) 3 O ( 0.000000, 0.000000, -0.007740) 4 O ( 0.000000, 0.000000, -0.012397) 5 O ( 0.000000, 0.000000, -0.004391) 6 O ( 0.000000, 0.000000, -0.000668) 7 O ( 0.000000, 0.000000, -0.000524) 8 O ( 0.000000, 0.000000, 0.013260) 9 O ( 0.000000, 0.000000, 0.002247) 10 O ( 0.000000, 0.000000, 0.003439) 11 O ( 0.000000, 0.000000, 0.003112) 12 O ( 0.000000, 0.000000, -0.195460) 13 O ( 0.000000, 0.000000, 0.059631) 14 O ( 0.000000, 0.000000, 0.003857) 15 O ( 0.000000, 0.000000, 0.023782) 16 O ( 0.000000, 0.000000, -0.006481) 17 O ( 0.000000, 0.000000, -0.006486) 18 O ( 0.000000, 0.000000, -0.007416) 19 O ( 0.000000, 0.000000, -0.007596) 20 O ( 0.000000, 0.000000, -0.001219) 21 O ( 0.000000, 0.000000, -0.001244) 22 O ( 0.000000, 0.000000, 0.023941) 23 O ( 0.000000, 0.000000, 0.071520) 24 O ( 0.000000, 0.000000, -0.002098) 25 O ( 0.000000, 0.000000, -0.001733) 26 O ( 0.000000, 0.000000, -0.145498) 27 O ( 0.000000, 0.000000, 0.051973) 28 O ( 0.000000, 0.000000, 0.003177) 29 O ( 0.000000, 0.000000, 0.023917) 30 O ( 0.000000, 0.000000, -0.007072) 31 O ( 0.000000, 0.000000, -0.007007) 32 O ( 0.000000, 0.000000, -0.004181) 33 O ( 0.000000, 0.000000, -0.001201) 34 O ( 0.000000, 0.000000, -0.000837) 35 O ( 0.000000, 0.000000, -0.000606) 36 O ( 0.000000, 0.000000, 0.036750) 37 O ( 0.000000, 0.000000, 0.007443) 38 O ( 0.000000, 0.000000, -0.000292) 39 O ( 0.000000, 0.000000, -0.000220) 40 O ( 0.000000, 0.000000, 0.215923) 41 O ( 0.000000, 0.000000, -0.013860) 42 O ( 0.000000, 0.000000, 0.006385) 43 O ( 0.000000, 0.000000, 0.135399) 44 O ( 0.000000, 0.000000, 0.132817) 45 O ( 0.000000, 0.000000, 0.128252) 46 Ru ( 0.000000, 0.000000, -0.121382) 47 Ru ( 0.000000, 0.000000, 0.558423) 48 Ru ( 0.000000, 0.000000, -0.080455) 49 Ru ( 0.000000, 0.000000, 0.008313) 50 Ru ( 0.000000, 0.000000, 0.113545) 51 Ru ( 0.000000, 0.000000, -0.071639) 52 Ru ( 0.000000, 0.000000, 0.040836) 53 Ru ( 0.000000, 0.000000, -0.901321) 54 Ru ( 0.000000, 0.000000, -0.108233) 55 Ru ( 0.000000, 0.000000, 0.526187) 56 Ru ( 0.000000, 0.000000, -0.070452) 57 Ru ( 0.000000, 0.000000, 0.027744) 58 Ru ( 0.000000, 0.000000, 0.029995) 59 Ru ( 0.000000, 0.000000, 0.039095) 60 Ru ( 0.000000, 0.000000, -0.082795) 61 Ru ( 0.000000, 0.000000, 0.534689) 62 Ru ( 0.000000, 0.000000, -0.091742) 63 Ru ( 0.000000, 0.000000, 0.018834) 64 Ru ( 0.000000, 0.000000, -0.083988) 65 Ru ( 0.000000, 0.000000, 0.009787) 66 Ru ( 0.000000, 0.000000, -0.251036) 67 O ( 0.000000, 0.000000, -0.079158) 68 O ( 0.000000, 0.000000, -0.019385) 69 O ( 0.000000, 0.000000, 0.028311) 70 Ni ( 0.000000, 0.000000, 0.497858) 71 Ni ( 0.000000, 0.000000, 0.633139) 72 Ni ( 0.000000, 0.000000, 1.183827) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.489363 Potential: -536.517597 External: +0.000000 XC: -381.788971 Entropy (-ST): -1.668520 Local: +23.810113 -------------------------- Free energy: -512.675612 Extrapolated: -511.841352 Dipole-layer corrected work functions: 5.654324, 6.757526 eV Spin contamination: 2.928199 electrons Fermi level: -6.20592 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.39501 0.28962 -6.19951 0.16132 0 338 -6.32840 0.25763 -6.15725 0.12689 0 339 -6.28244 0.22749 -6.12671 0.10390 0 340 -6.26486 0.21441 -6.10610 0.08976 1 337 -6.35299 0.27105 -6.18417 0.14861 1 338 -6.30349 0.24208 -6.13652 0.11104 1 339 -6.24922 0.20219 -6.09172 0.08065 1 340 -6.21666 0.17561 -6.06916 0.06767 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00039 0.02113 -0.37034 1 O -0.00161 -0.00726 0.41322 2 O -0.47740 -0.00233 -0.67264 3 O 0.47744 -0.00354 -0.67169 4 O 0.01739 0.06143 0.05390 5 O -0.00236 0.05962 0.43977 6 O -0.02037 0.00711 -0.08597 7 O 0.02377 0.00758 -0.08222 8 O 0.00056 -0.03919 0.03170 9 O -0.02094 -0.02320 0.06460 10 O -0.02768 -0.00254 0.04400 11 O 0.01678 0.03261 0.05709 12 O -0.02845 -0.04390 0.15053 13 O 0.08158 -0.11290 0.15178 14 O 0.00084 -0.01302 -0.36276 15 O 0.00020 0.01693 0.42857 16 O -0.47338 0.00024 -0.67092 17 O 0.47552 0.00098 -0.67145 18 O 0.00445 -0.01407 0.15221 19 O -0.00490 -0.08931 0.38050 20 O -0.05460 -0.00512 -0.04922 21 O 0.05265 -0.00924 -0.05875 22 O 0.08352 0.24546 0.10222 23 O -0.10692 0.03245 -0.34619 24 O -0.02028 0.00555 -0.02978 25 O 0.01649 0.02305 0.01300 26 O 0.21038 0.24961 -0.12910 27 O -0.51956 -0.14617 0.25584 28 O -0.00016 -0.01326 -0.34365 29 O 0.00236 -0.00897 0.40837 30 O -0.47344 0.00255 -0.67338 31 O 0.47491 0.00250 -0.67248 32 O -0.00469 -0.07841 -0.03158 33 O -0.00166 0.00645 0.48370 34 O -0.03124 -0.00271 -0.04955 35 O 0.03157 0.00043 -0.05684 36 O 0.23313 -0.27240 0.05166 37 O -0.06124 -0.11103 0.34674 38 O 0.01213 -0.00990 -0.01052 39 O -0.04616 -0.05084 0.03371 40 O 0.33047 -0.24356 -0.04689 41 O 0.24677 0.15829 -0.02364 42 O 0.19621 0.20522 0.03859 43 O 0.00028 0.00778 1.49250 44 O -0.00096 -0.00641 1.50898 45 O 0.00143 -0.00208 1.49621 46 Ru -0.00089 0.00194 1.66030 47 Ru 0.00151 -0.00684 -2.46288 48 Ru 0.00346 0.03426 0.40793 49 Ru 0.00196 0.00827 -0.30153 50 Ru -0.00773 -0.02831 -0.00820 51 Ru -0.01552 -0.16571 -0.15152 52 Ru -0.23501 0.06364 0.13906 53 Ru 0.06264 0.13930 0.05993 54 Ru -0.00017 -0.00186 1.66374 55 Ru -0.00408 0.01688 -2.43425 56 Ru -0.00174 -0.04006 0.49159 57 Ru 0.00305 0.00962 -0.35487 58 Ru 0.03138 0.02908 -0.00520 59 Ru -0.05730 0.24877 -0.11071 60 Ru 0.00107 0.00039 1.65459 61 Ru -0.00237 -0.00972 -2.42649 62 Ru -0.00795 0.00704 0.44929 63 Ru 0.00463 -0.00861 -0.34793 64 Ru -0.00242 -0.02363 0.00051 65 Ru -0.06965 -0.05325 0.02049 66 Ru 0.06370 0.53538 0.22725 67 O -0.36847 -0.21876 -0.09703 68 O 0.00599 -0.16645 0.14189 69 O 0.14127 0.12807 0.29183 70 Ni 0.18951 -0.15638 0.03077 71 Ni -0.39594 -0.05763 -0.10149 72 Ni 0.07622 -0.23235 -1.51792 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198252 0.011486 20.163948 ( 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 -0.002674 0.009129 23.358005 ( 0.0000, 0.0000, 0.0000) 9 O 3.195095 0.003152 22.716922 ( 0.0000, 0.0000, 0.0000) 10 O 1.240215 1.550121 21.417907 ( 0.0000, 0.0000, 0.0000) 11 O 5.153801 1.552681 21.418856 ( 0.0000, 0.0000, 0.0000) 12 O -0.008764 0.076508 25.813757 ( 0.0000, 0.0000, 0.0000) 13 O 4.415637 1.528739 24.681872 ( 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 3.196641 3.101706 20.176753 ( 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 0.013666 3.108528 23.366600 ( 0.0000, 0.0000, 0.0000) 23 O 3.180996 3.115819 22.666828 ( 0.0000, 0.0000, 0.0000) 24 O 1.243599 4.651290 21.408347 ( 0.0000, 0.0000, 0.0000) 25 O 5.149893 4.652227 21.407134 ( 0.0000, 0.0000, 0.0000) 26 O 0.013483 3.062661 25.799066 ( 0.0000, 0.0000, 0.0000) 27 O 4.294631 4.702660 24.612021 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196388 6.209180 20.172598 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.018787 6.187829 23.314007 ( 0.0000, 0.0000, 0.0000) 37 O 3.183302 6.199593 22.660646 ( 0.0000, 0.0000, 0.0000) 38 O 1.247002 7.781206 21.409332 ( 0.0000, 0.0000, 0.0000) 39 O 5.144751 7.779749 21.411458 ( 0.0000, 0.0000, 0.0000) 40 O 0.032535 6.188239 25.698103 ( 0.0000, 0.0000, 0.0000) 41 O 4.414570 7.735206 24.573514 ( 0.0000, 0.0000, 0.0000) 42 O 1.979045 7.734681 24.574840 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000243 -0.005247 21.440215 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196318 1.544241 21.478514 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183868 0.021034 24.867006 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007321 1.543354 24.755947 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001946 3.108917 21.438401 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197692 4.660729 21.461675 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.003354 6.215521 21.440327 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.191823 7.779150 21.449023 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.275674 6.229447 24.930782 ( 0.0000, 0.0000, 0.0000) 67 O 3.149671 6.176056 26.608806 ( 0.0000, 0.0000, 0.0000) 68 O 3.198409 -0.055065 26.552160 ( 0.0000, 0.0000, 0.0000) 69 O 1.986902 1.555975 24.698557 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.004502 7.728682 24.577966 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.044969 4.706509 24.574013 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.230570 3.127146 24.707035 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:54:05 -1.97 +inf -514.449109 3 1 +2.9158 iter: 2 04:55:04 -1.12 -1.93 -695.047069 36 1 +0.9188 iter: 3 04:56:02 -1.48 -1.08 -516.895288 38 1 +2.1026 iter: 4 04:57:01 -1.76 -1.73 -512.298049 4 1 +2.7545 iter: 5 04:57:59 -2.57 -2.33 -512.093102 3 1 +2.8553 iter: 6 04:58:58 -3.18 -2.55 -511.958770 3 1 +2.8023 iter: 7 04:59:56 -3.61 -2.94 -511.962602 3 1 +2.8617 iter: 8 05:00:54 -3.86 -3.02 -511.966203 3 1 +2.8363 iter: 9 05:01:52 -4.15 -2.95 -511.958656 3 1 +2.8669 iter: 10 05:02:51 -4.44 -3.14 -511.957200 3 1 +2.9134 iter: 11 05:03:49 -4.84 -3.35 -511.956471 3 1 +2.9196 iter: 12 05:04:47 -4.90 -3.43 -511.966469 2 1 +2.9506 iter: 13 05:05:45 -4.89 -2.97 -511.955179 3 1 +2.9221 iter: 14 05:06:44 -5.35 -3.48 -511.954324 2 1 +2.9225 iter: 15 05:07:42 -5.16 -3.46 -511.956206 2 1 +2.9457 iter: 16 05:08:40 -5.23 -3.65 -511.953792 3 1 +2.9324 iter: 17 05:09:39 -5.61 -3.81 -511.956582 3 1 +2.9466 iter: 18 05:10:37 -5.70 -3.70 -511.954266 3 1 +2.9411 iter: 19 05:11:35 -5.67 -3.74 -511.956105 2 1 +2.9276 iter: 20 05:12:34 -5.89 -3.62 -511.954220 2 1 +2.9322 iter: 21 05:13:32 -6.24 -3.88 -511.954637 2 1 +2.9318 iter: 22 05:14:30 -6.21 -4.07 -511.955068 2 1 +2.9343 iter: 23 05:15:29 -6.74 -4.26 -511.955229 2 1 +2.9352 iter: 24 05:16:27 -7.06 -4.28 -511.955106 2 1 +2.9324 iter: 25 05:17:26 -7.08 -4.22 -511.954983 2 1 +2.9365 iter: 26 05:18:24 -6.77 -4.03 -511.955519 2 1 +2.9337 iter: 27 05:19:22 -6.91 -4.29 -511.955064 2 1 +2.9314 iter: 28 05:20:21 -6.77 -4.33 -511.955638 2 1 +2.9327 iter: 29 05:21:19 -7.07 -4.73 -511.955729 2 1 +2.9324 iter: 30 05:22:17 -7.34 -4.79 -511.955854 2 1 +2.9333 iter: 31 05:23:16 -7.50 -4.76 -511.955887 2 1 +2.9317 Converged after 31 iterations. Dipole moment: (-60.928393, -52.505046, -0.367183) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.932492) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004014) 1 O ( 0.000000, 0.000000, 0.025152) 2 O ( 0.000000, 0.000000, -0.008119) 3 O ( 0.000000, 0.000000, -0.007972) 4 O ( 0.000000, 0.000000, -0.013274) 5 O ( 0.000000, 0.000000, -0.004053) 6 O ( 0.000000, 0.000000, -0.000703) 7 O ( 0.000000, 0.000000, -0.000553) 8 O ( 0.000000, 0.000000, 0.012290) 9 O ( 0.000000, 0.000000, 0.001277) 10 O ( 0.000000, 0.000000, 0.003317) 11 O ( 0.000000, 0.000000, 0.002921) 12 O ( 0.000000, 0.000000, -0.201651) 13 O ( 0.000000, 0.000000, 0.060665) 14 O ( 0.000000, 0.000000, 0.003735) 15 O ( 0.000000, 0.000000, 0.023614) 16 O ( 0.000000, 0.000000, -0.006732) 17 O ( 0.000000, 0.000000, -0.006726) 18 O ( 0.000000, 0.000000, -0.007339) 19 O ( 0.000000, 0.000000, -0.007341) 20 O ( 0.000000, 0.000000, -0.001268) 21 O ( 0.000000, 0.000000, -0.001251) 22 O ( 0.000000, 0.000000, 0.023633) 23 O ( 0.000000, 0.000000, 0.066529) 24 O ( 0.000000, 0.000000, -0.001990) 25 O ( 0.000000, 0.000000, -0.001835) 26 O ( 0.000000, 0.000000, -0.144241) 27 O ( 0.000000, 0.000000, 0.055297) 28 O ( 0.000000, 0.000000, 0.002941) 29 O ( 0.000000, 0.000000, 0.023949) 30 O ( 0.000000, 0.000000, -0.007493) 31 O ( 0.000000, 0.000000, -0.007408) 32 O ( 0.000000, 0.000000, -0.004635) 33 O ( 0.000000, 0.000000, -0.001232) 34 O ( 0.000000, 0.000000, -0.000895) 35 O ( 0.000000, 0.000000, -0.000634) 36 O ( 0.000000, 0.000000, 0.037296) 37 O ( 0.000000, 0.000000, 0.006989) 38 O ( 0.000000, 0.000000, -0.000372) 39 O ( 0.000000, 0.000000, -0.000338) 40 O ( 0.000000, 0.000000, 0.212542) 41 O ( 0.000000, 0.000000, -0.015357) 42 O ( 0.000000, 0.000000, 0.006207) 43 O ( 0.000000, 0.000000, 0.136102) 44 O ( 0.000000, 0.000000, 0.132969) 45 O ( 0.000000, 0.000000, 0.129352) 46 Ru ( 0.000000, 0.000000, -0.128232) 47 Ru ( 0.000000, 0.000000, 0.557749) 48 Ru ( 0.000000, 0.000000, -0.079776) 49 Ru ( 0.000000, 0.000000, 0.007862) 50 Ru ( 0.000000, 0.000000, 0.112821) 51 Ru ( 0.000000, 0.000000, -0.093960) 52 Ru ( 0.000000, 0.000000, 0.041095) 53 Ru ( 0.000000, 0.000000, -0.904741) 54 Ru ( 0.000000, 0.000000, -0.108846) 55 Ru ( 0.000000, 0.000000, 0.527636) 56 Ru ( 0.000000, 0.000000, -0.069977) 57 Ru ( 0.000000, 0.000000, 0.027873) 58 Ru ( 0.000000, 0.000000, 0.037904) 59 Ru ( 0.000000, 0.000000, 0.024301) 60 Ru ( 0.000000, 0.000000, -0.089511) 61 Ru ( 0.000000, 0.000000, 0.542816) 62 Ru ( 0.000000, 0.000000, -0.092795) 63 Ru ( 0.000000, 0.000000, 0.019776) 64 Ru ( 0.000000, 0.000000, -0.085064) 65 Ru ( 0.000000, 0.000000, 0.019613) 66 Ru ( 0.000000, 0.000000, -0.235148) 67 O ( 0.000000, 0.000000, -0.072121) 68 O ( 0.000000, 0.000000, -0.018519) 69 O ( 0.000000, 0.000000, 0.028682) 70 Ni ( 0.000000, 0.000000, 0.494854) 71 Ni ( 0.000000, 0.000000, 0.622028) 72 Ni ( 0.000000, 0.000000, 1.172958) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.518089 Potential: -538.230609 External: +0.000000 XC: -382.222557 Entropy (-ST): -1.659266 Local: +23.808824 -------------------------- Free energy: -512.785520 Extrapolated: -511.955887 Dipole-layer corrected work functions: 5.652528, 6.766530 eV Spin contamination: 2.950651 electrons Fermi level: -6.20953 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.39858 0.28960 -6.20426 0.16228 0 338 -6.32667 0.25447 -6.16036 0.12650 0 339 -6.28481 0.22660 -6.13302 0.10585 0 340 -6.26341 0.21051 -6.11084 0.09051 1 337 -6.35530 0.27040 -6.18826 0.14901 1 338 -6.30573 0.24117 -6.14113 0.11179 1 339 -6.25303 0.20236 -6.09687 0.08160 1 340 -6.22026 0.17560 -6.07324 0.06792 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00054 0.01999 -0.36987 1 O -0.00202 -0.00515 0.41956 2 O -0.47590 -0.00258 -0.67188 3 O 0.47584 -0.00399 -0.67092 4 O 0.01676 0.03200 0.05627 5 O -0.00266 0.05694 0.44442 6 O -0.02171 0.01087 -0.08451 7 O 0.02541 0.01122 -0.07935 8 O 0.01360 -0.02216 0.04315 9 O -0.02723 -0.01916 0.10242 10 O -0.02339 -0.00104 0.05003 11 O 0.00965 0.03562 0.06255 12 O -0.02135 -0.04612 0.15948 13 O 0.07916 -0.03860 0.10440 14 O 0.00146 -0.01192 -0.36044 15 O -0.00016 0.01586 0.42679 16 O -0.47245 0.00073 -0.67029 17 O 0.47475 0.00167 -0.67090 18 O 0.00686 -0.00426 0.13467 19 O -0.00598 -0.09013 0.37801 20 O -0.05499 -0.00838 -0.04791 21 O 0.05280 -0.01353 -0.05838 22 O 0.02447 0.18835 0.07705 23 O -0.06765 -0.04461 -0.21941 24 O -0.01527 0.00686 -0.04354 25 O 0.00263 0.01907 0.02328 26 O 0.16675 0.23391 -0.12845 27 O -0.14182 -0.22308 0.12553 28 O -0.00014 -0.01382 -0.34175 29 O 0.00239 -0.01043 0.41242 30 O -0.47278 0.00234 -0.67329 31 O 0.47437 0.00233 -0.67220 32 O -0.00456 -0.04997 -0.01992 33 O -0.00099 0.00902 0.48189 34 O -0.02953 -0.00301 -0.04543 35 O 0.03012 0.00146 -0.05330 36 O 0.16509 -0.18338 0.01038 37 O -0.02759 -0.04716 0.30446 38 O 0.00804 -0.01333 -0.00518 39 O -0.04946 -0.05798 0.03785 40 O 0.27125 -0.20838 -0.04869 41 O 0.28760 0.18542 -0.00663 42 O 0.21599 0.25762 0.03391 43 O 0.00007 0.00680 1.49461 44 O -0.00112 -0.00619 1.51188 45 O 0.00208 -0.00130 1.49797 46 Ru -0.00101 0.00189 1.65844 47 Ru 0.00212 -0.00550 -2.45611 48 Ru 0.00479 0.03568 0.40679 49 Ru 0.00165 0.00932 -0.29587 50 Ru -0.02136 -0.03125 0.00614 51 Ru -0.01320 -0.16206 -0.25245 52 Ru -0.17043 -0.15961 0.14537 53 Ru 0.08731 0.17729 0.04311 54 Ru 0.00006 -0.00175 1.66137 55 Ru -0.00464 0.01558 -2.42949 56 Ru -0.00015 -0.04012 0.51332 57 Ru 0.00101 0.00597 -0.35092 58 Ru 0.03441 0.03506 0.00353 59 Ru -0.07173 0.26441 -0.18182 60 Ru 0.00135 0.00033 1.65302 61 Ru -0.00293 -0.00950 -2.42783 62 Ru -0.00757 0.00594 0.43981 63 Ru 0.00493 -0.00537 -0.34744 64 Ru -0.00495 -0.02341 0.02910 65 Ru -0.05849 -0.07520 0.04465 66 Ru -0.28128 0.57987 0.26102 67 O -0.32868 -0.16244 -0.07894 68 O 0.00810 -0.16085 0.14520 69 O 0.10012 0.15674 0.25648 70 Ni 0.20081 -0.17993 0.02654 71 Ni -0.33677 -0.11911 -0.12298 72 Ni -0.04663 -0.22200 -1.34882 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198602 0.013141 20.164588 ( 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 -0.002587 0.008037 23.358574 ( 0.0000, 0.0000, 0.0000) 9 O 3.194511 0.002580 22.717536 ( 0.0000, 0.0000, 0.0000) 10 O 1.239373 1.549988 21.418720 ( 0.0000, 0.0000, 0.0000) 11 O 5.154471 1.553386 21.419988 ( 0.0000, 0.0000, 0.0000) 12 O -0.009331 0.076688 25.816229 ( 0.0000, 0.0000, 0.0000) 13 O 4.418069 1.524558 24.686421 ( 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 3.196693 3.101551 20.180082 ( 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 0.016222 3.114104 23.369155 ( 0.0000, 0.0000, 0.0000) 23 O 3.178082 3.117503 22.656459 ( 0.0000, 0.0000, 0.0000) 24 O 1.243084 4.651485 21.407598 ( 0.0000, 0.0000, 0.0000) 25 O 5.150351 4.652825 21.407247 ( 0.0000, 0.0000, 0.0000) 26 O 0.018730 3.070009 25.795908 ( 0.0000, 0.0000, 0.0000) 27 O 4.276139 4.700595 24.619610 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196238 6.207488 20.171416 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.024249 6.181511 23.316194 ( 0.0000, 0.0000, 0.0000) 37 O 3.181104 6.196615 22.668697 ( 0.0000, 0.0000, 0.0000) 38 O 1.247261 7.780959 21.409078 ( 0.0000, 0.0000, 0.0000) 39 O 5.143726 7.778598 21.412209 ( 0.0000, 0.0000, 0.0000) 40 O 0.041452 6.181621 25.695799 ( 0.0000, 0.0000, 0.0000) 41 O 4.419104 7.737966 24.572838 ( 0.0000, 0.0000, 0.0000) 42 O 1.981781 7.737997 24.575209 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000073 -0.005815 21.440471 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196069 1.541074 21.478096 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180498 0.028020 24.870959 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006766 1.544098 24.758818 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001681 3.109340 21.438465 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196974 4.664921 21.461615 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.003773 6.215185 21.439702 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.190385 7.778378 21.450004 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.283832 6.239515 24.933395 ( 0.0000, 0.0000, 0.0000) 67 O 3.140555 6.170229 26.608419 ( 0.0000, 0.0000, 0.0000) 68 O 3.198395 -0.058916 26.555009 ( 0.0000, 0.0000, 0.0000) 69 O 1.988690 1.558670 24.707358 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.008370 7.725978 24.578708 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.055482 4.706225 24.572446 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.235376 3.121809 24.667685 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:25:29 -2.05 +inf -512.143752 3 1 +2.9989 iter: 2 05:26:28 -2.63 -2.78 -513.414947 4 1 +2.5960 iter: 3 05:27:27 -2.86 -2.01 -512.314270 3 1 +2.5007 iter: 4 05:28:25 -3.28 -2.38 -512.054782 3 1 +2.8283 iter: 5 05:29:24 -4.00 -3.05 -512.053153 3 1 +2.8512 iter: 6 05:30:22 -4.32 -3.21 -512.047799 3 1 +2.8996 iter: 7 05:31:21 -4.65 -3.34 -512.046882 3 1 +2.8990 iter: 8 05:32:19 -5.07 -3.39 -512.053663 3 1 +2.9139 iter: 9 05:33:18 -5.23 -3.29 -512.046326 3 1 +2.9041 iter: 10 05:34:17 -5.35 -3.61 -512.047242 2 1 +2.9181 iter: 11 05:35:16 -5.33 -3.46 -512.046802 3 1 +2.8937 iter: 12 05:36:14 -5.41 -3.59 -512.045866 2 1 +2.8986 iter: 13 05:37:13 -5.30 -3.55 -512.046767 2 1 +2.9034 iter: 14 05:38:12 -5.41 -4.01 -512.048670 2 1 +2.9084 iter: 15 05:39:10 -5.89 -3.72 -512.047523 2 1 +2.9084 iter: 16 05:40:09 -6.19 -3.93 -512.047560 2 1 +2.9026 iter: 17 05:41:08 -6.59 -3.76 -512.047132 2 1 +2.9068 iter: 18 05:42:06 -6.87 -3.99 -512.047119 2 1 +2.9054 iter: 19 05:43:04 -6.54 -3.99 -512.046710 2 1 +2.9024 iter: 20 05:44:03 -6.53 -4.23 -512.047600 2 1 +2.9044 iter: 21 05:45:01 -6.71 -4.03 -512.046779 2 1 +2.9027 iter: 22 05:46:00 -6.96 -4.36 -512.047190 2 1 +2.9036 iter: 23 05:46:58 -6.95 -4.38 -512.047018 2 1 +2.8998 iter: 24 05:47:56 -7.03 -4.33 -512.046946 2 1 +2.9035 iter: 25 05:48:55 -6.95 -4.23 -512.047044 2 1 +2.9025 iter: 26 05:49:53 -7.12 -4.60 -512.047282 2 1 +2.9029 iter: 27 05:50:51 -7.50 -4.77 -512.047188 2 1 +2.9025 Converged after 27 iterations. Dipole moment: (-61.814310, -52.552980, -0.369497) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.902820) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003747) 1 O ( 0.000000, 0.000000, 0.025403) 2 O ( 0.000000, 0.000000, -0.008438) 3 O ( 0.000000, 0.000000, -0.008276) 4 O ( 0.000000, 0.000000, -0.014286) 5 O ( 0.000000, 0.000000, -0.003927) 6 O ( 0.000000, 0.000000, -0.000733) 7 O ( 0.000000, 0.000000, -0.000571) 8 O ( 0.000000, 0.000000, 0.011890) 9 O ( 0.000000, 0.000000, 0.000587) 10 O ( 0.000000, 0.000000, 0.003236) 11 O ( 0.000000, 0.000000, 0.002746) 12 O ( 0.000000, 0.000000, -0.207670) 13 O ( 0.000000, 0.000000, 0.061794) 14 O ( 0.000000, 0.000000, 0.003647) 15 O ( 0.000000, 0.000000, 0.023636) 16 O ( 0.000000, 0.000000, -0.007052) 17 O ( 0.000000, 0.000000, -0.007038) 18 O ( 0.000000, 0.000000, -0.007468) 19 O ( 0.000000, 0.000000, -0.007226) 20 O ( 0.000000, 0.000000, -0.001313) 21 O ( 0.000000, 0.000000, -0.001256) 22 O ( 0.000000, 0.000000, 0.023638) 23 O ( 0.000000, 0.000000, 0.062195) 24 O ( 0.000000, 0.000000, -0.001906) 25 O ( 0.000000, 0.000000, -0.001926) 26 O ( 0.000000, 0.000000, -0.143866) 27 O ( 0.000000, 0.000000, 0.059388) 28 O ( 0.000000, 0.000000, 0.002749) 29 O ( 0.000000, 0.000000, 0.024159) 30 O ( 0.000000, 0.000000, -0.007965) 31 O ( 0.000000, 0.000000, -0.007859) 32 O ( 0.000000, 0.000000, -0.005299) 33 O ( 0.000000, 0.000000, -0.001263) 34 O ( 0.000000, 0.000000, -0.000940) 35 O ( 0.000000, 0.000000, -0.000650) 36 O ( 0.000000, 0.000000, 0.037814) 37 O ( 0.000000, 0.000000, 0.006534) 38 O ( 0.000000, 0.000000, -0.000412) 39 O ( 0.000000, 0.000000, -0.000463) 40 O ( 0.000000, 0.000000, 0.212594) 41 O ( 0.000000, 0.000000, -0.016618) 42 O ( 0.000000, 0.000000, 0.006381) 43 O ( 0.000000, 0.000000, 0.137091) 44 O ( 0.000000, 0.000000, 0.133470) 45 O ( 0.000000, 0.000000, 0.130664) 46 Ru ( 0.000000, 0.000000, -0.134865) 47 Ru ( 0.000000, 0.000000, 0.559206) 48 Ru ( 0.000000, 0.000000, -0.079478) 49 Ru ( 0.000000, 0.000000, 0.007748) 50 Ru ( 0.000000, 0.000000, 0.112594) 51 Ru ( 0.000000, 0.000000, -0.114933) 52 Ru ( 0.000000, 0.000000, 0.042261) 53 Ru ( 0.000000, 0.000000, -0.915120) 54 Ru ( 0.000000, 0.000000, -0.110085) 55 Ru ( 0.000000, 0.000000, 0.530995) 56 Ru ( 0.000000, 0.000000, -0.070172) 57 Ru ( 0.000000, 0.000000, 0.028199) 58 Ru ( 0.000000, 0.000000, 0.044984) 59 Ru ( 0.000000, 0.000000, 0.009697) 60 Ru ( 0.000000, 0.000000, -0.096071) 61 Ru ( 0.000000, 0.000000, 0.551844) 62 Ru ( 0.000000, 0.000000, -0.093960) 63 Ru ( 0.000000, 0.000000, 0.020783) 64 Ru ( 0.000000, 0.000000, -0.086773) 65 Ru ( 0.000000, 0.000000, 0.028430) 66 Ru ( 0.000000, 0.000000, -0.225101) 67 O ( 0.000000, 0.000000, -0.067407) 68 O ( 0.000000, 0.000000, -0.018069) 69 O ( 0.000000, 0.000000, 0.029086) 70 Ni ( 0.000000, 0.000000, 0.500754) 71 Ni ( 0.000000, 0.000000, 0.616879) 72 Ni ( 0.000000, 0.000000, 1.167006) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.260887 Potential: -539.689728 External: +0.000000 XC: -382.599366 Entropy (-ST): -1.651011 Local: +23.806525 -------------------------- Free energy: -512.872694 Extrapolated: -512.047188 Dipole-layer corrected work functions: 5.652513, 6.773536 eV Spin contamination: 2.997412 electrons Fermi level: -6.21302 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.40240 0.28973 -6.20854 0.16293 0 338 -6.32594 0.25190 -6.16327 0.12604 0 339 -6.28931 0.22732 -6.13906 0.10770 0 340 -6.26413 0.20835 -6.11491 0.09088 1 337 -6.35793 0.26995 -6.19162 0.14890 1 338 -6.30893 0.24098 -6.14527 0.11227 1 339 -6.25711 0.20282 -6.10094 0.08195 1 340 -6.22341 0.17532 -6.07671 0.06791 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00063 0.01902 -0.37100 1 O -0.00231 -0.00301 0.42355 2 O -0.47636 -0.00278 -0.67132 3 O 0.47624 -0.00440 -0.67036 4 O 0.01592 0.00509 0.05561 5 O -0.00400 0.05392 0.45037 6 O -0.02429 0.01431 -0.08282 7 O 0.02817 0.01449 -0.07659 8 O 0.02687 -0.00945 0.05212 9 O -0.03312 -0.01147 0.12145 10 O -0.02226 -0.00160 0.05398 11 O 0.00571 0.03653 0.06662 12 O -0.01057 -0.03261 0.16312 13 O 0.05836 0.01955 0.07764 14 O 0.00195 -0.01104 -0.36022 15 O -0.00060 0.01483 0.42313 16 O -0.47333 0.00112 -0.66985 17 O 0.47571 0.00227 -0.67052 18 O 0.00987 0.00933 0.10016 19 O -0.00654 -0.09080 0.37702 20 O -0.05617 -0.01167 -0.04686 21 O 0.05387 -0.01788 -0.05805 22 O -0.02503 0.13717 0.04335 23 O -0.04157 -0.07451 -0.16476 24 O -0.01362 0.00967 -0.05320 25 O -0.00698 0.01694 0.03144 26 O 0.09712 0.18915 -0.11962 27 O 0.09040 -0.19728 0.03888 28 O -0.00010 -0.01445 -0.34181 29 O 0.00219 -0.01129 0.41490 30 O -0.47384 0.00215 -0.67326 31 O 0.47558 0.00221 -0.67198 32 O -0.00509 -0.02200 -0.00962 33 O -0.00048 0.01109 0.48034 34 O -0.02895 -0.00301 -0.04219 35 O 0.02976 0.00278 -0.05057 36 O 0.12206 -0.14517 -0.03062 37 O -0.00791 -0.01103 0.25283 38 O 0.00374 -0.01632 0.00211 39 O -0.04948 -0.06339 0.04153 40 O 0.22826 -0.19662 -0.03577 41 O 0.30203 0.18336 0.01713 42 O 0.21641 0.27684 0.02959 43 O -0.00011 0.00591 1.49650 44 O -0.00129 -0.00582 1.51435 45 O 0.00257 -0.00068 1.49959 46 Ru -0.00113 0.00191 1.65841 47 Ru 0.00256 -0.00442 -2.45437 48 Ru 0.00578 0.03546 0.40122 49 Ru 0.00129 0.00996 -0.29352 50 Ru -0.03093 -0.02854 0.01921 51 Ru -0.01035 -0.14035 -0.31414 52 Ru -0.07821 -0.29437 0.12858 53 Ru 0.10404 0.19151 0.02323 54 Ru 0.00027 -0.00166 1.66114 55 Ru -0.00491 0.01417 -2.43037 56 Ru 0.00169 -0.03935 0.52822 57 Ru -0.00098 0.00368 -0.34975 58 Ru 0.03207 0.03670 0.00843 59 Ru -0.07917 0.24243 -0.21791 60 Ru 0.00161 0.00021 1.65327 61 Ru -0.00340 -0.00919 -2.43452 62 Ru -0.00653 0.00415 0.42455 63 Ru 0.00543 -0.00275 -0.34914 64 Ru -0.00764 -0.02143 0.04331 65 Ru -0.04712 -0.08296 0.06083 66 Ru -0.50116 0.51936 0.24243 67 O -0.29527 -0.10299 -0.05304 68 O 0.00889 -0.14981 0.16448 69 O 0.08405 0.15843 0.18636 70 Ni 0.20155 -0.18427 0.02338 71 Ni -0.28173 -0.16260 -0.13009 72 Ni -0.14154 -0.22099 -1.11721 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198982 0.014465 20.165336 ( 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 -0.002246 0.007075 23.359391 ( 0.0000, 0.0000, 0.0000) 9 O 3.193754 0.002082 22.718671 ( 0.0000, 0.0000, 0.0000) 10 O 1.238474 1.549839 21.419719 ( 0.0000, 0.0000, 0.0000) 11 O 5.155121 1.554198 21.421342 ( 0.0000, 0.0000, 0.0000) 12 O -0.009776 0.077036 25.819133 ( 0.0000, 0.0000, 0.0000) 13 O 4.420390 1.521112 24.690889 ( 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 3.196809 3.101611 20.183198 ( 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 0.018095 3.119373 23.371379 ( 0.0000, 0.0000, 0.0000) 23 O 3.175369 3.118677 22.646184 ( 0.0000, 0.0000, 0.0000) 24 O 1.242549 4.651749 21.406578 ( 0.0000, 0.0000, 0.0000) 25 O 5.150670 4.653444 21.407542 ( 0.0000, 0.0000, 0.0000) 26 O 0.023308 3.077317 25.792550 ( 0.0000, 0.0000, 0.0000) 27 O 4.260543 4.698487 24.626273 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196065 6.206114 20.170320 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.029501 6.175256 23.317796 ( 0.0000, 0.0000, 0.0000) 37 O 3.179100 6.194043 22.676738 ( 0.0000, 0.0000, 0.0000) 38 O 1.247472 7.780628 21.408928 ( 0.0000, 0.0000, 0.0000) 39 O 5.142574 7.777207 21.413119 ( 0.0000, 0.0000, 0.0000) 40 O 0.050485 6.174562 25.693532 ( 0.0000, 0.0000, 0.0000) 41 O 4.424561 7.741115 24.572524 ( 0.0000, 0.0000, 0.0000) 42 O 1.984998 7.742215 24.575575 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000304 -0.006415 21.440975 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195837 1.537866 21.476193 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.178275 0.032760 24.875058 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005760 1.545397 24.761553 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001389 3.109866 21.438622 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195980 4.669367 21.460638 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004266 6.214828 21.439338 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.188981 7.777313 21.451383 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.288143 6.249983 24.936197 ( 0.0000, 0.0000, 0.0000) 67 O 3.131046 6.164880 26.608375 ( 0.0000, 0.0000, 0.0000) 68 O 3.198407 -0.063019 26.558542 ( 0.0000, 0.0000, 0.0000) 69 O 1.990445 1.561776 24.715791 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.012757 7.722784 24.579474 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.066087 4.704990 24.570484 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.238703 3.115878 24.628267 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:53:04 -2.08 +inf -512.401046 3 1 +2.8491 iter: 2 05:54:02 -2.06 -2.44 -537.245885 3 1 +1.1430 iter: 3 05:55:01 -2.17 -1.41 -511.956035 4 1 +2.4918 iter: 4 05:55:59 -2.88 -2.73 -512.104001 3 1 +2.7864 iter: 5 05:56:58 -3.32 -2.97 -512.118497 3 1 +2.7437 iter: 6 05:57:56 -3.73 -3.03 -512.119315 3 1 +2.8231 iter: 7 05:58:55 -4.08 -3.19 -512.118227 3 1 +2.8446 iter: 8 05:59:53 -4.54 -3.45 -512.120096 2 1 +2.8632 iter: 9 06:00:51 -4.94 -3.53 -512.118603 2 1 +2.8683 iter: 10 06:01:50 -5.05 -3.47 -512.121272 2 1 +2.8748 iter: 11 06:02:48 -5.43 -3.55 -512.118375 3 1 +2.8704 iter: 12 06:03:47 -5.26 -3.53 -512.119679 3 1 +2.8862 iter: 13 06:04:45 -5.21 -3.55 -512.119534 3 1 +2.8678 iter: 14 06:05:44 -5.55 -3.77 -512.120507 3 1 +2.8772 iter: 15 06:06:42 -6.08 -3.87 -512.120538 2 1 +2.8787 iter: 16 06:07:40 -6.27 -3.81 -512.118936 2 1 +2.8788 iter: 17 06:08:39 -6.58 -4.01 -512.119569 2 1 +2.8798 iter: 18 06:09:37 -6.99 -4.05 -512.119794 2 1 +2.8842 iter: 19 06:10:36 -7.19 -4.01 -512.119731 2 1 +2.8833 iter: 20 06:11:34 -6.54 -4.03 -512.119747 2 1 +2.8849 iter: 21 06:12:32 -6.49 -4.00 -512.120272 2 1 +2.8763 iter: 22 06:13:30 -6.56 -3.91 -512.119239 2 1 +2.8746 iter: 23 06:14:29 -6.55 -4.18 -512.119895 2 1 +2.8772 iter: 24 06:15:27 -6.86 -4.32 -512.119988 2 1 +2.8782 iter: 25 06:16:25 -7.25 -4.36 -512.120163 2 1 +2.8788 iter: 26 06:17:24 -6.76 -4.31 -512.119907 2 1 +2.8764 iter: 27 06:18:22 -7.04 -4.58 -512.119948 2 1 +2.8776 iter: 28 06:19:20 -7.27 -4.36 -512.120066 2 1 +2.8763 iter: 29 06:20:18 -7.61 -4.65 -512.120005 2 1 +2.8766 Converged after 29 iterations. Dipole moment: (-62.627267, -52.440863, -0.372042) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.875489) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003486) 1 O ( 0.000000, 0.000000, 0.025514) 2 O ( 0.000000, 0.000000, -0.008512) 3 O ( 0.000000, 0.000000, -0.008337) 4 O ( 0.000000, 0.000000, -0.015050) 5 O ( 0.000000, 0.000000, -0.003722) 6 O ( 0.000000, 0.000000, -0.000766) 7 O ( 0.000000, 0.000000, -0.000597) 8 O ( 0.000000, 0.000000, 0.011332) 9 O ( 0.000000, 0.000000, -0.000285) 10 O ( 0.000000, 0.000000, 0.003161) 11 O ( 0.000000, 0.000000, 0.002575) 12 O ( 0.000000, 0.000000, -0.211069) 13 O ( 0.000000, 0.000000, 0.062626) 14 O ( 0.000000, 0.000000, 0.003551) 15 O ( 0.000000, 0.000000, 0.023542) 16 O ( 0.000000, 0.000000, -0.007156) 17 O ( 0.000000, 0.000000, -0.007135) 18 O ( 0.000000, 0.000000, -0.007465) 19 O ( 0.000000, 0.000000, -0.007001) 20 O ( 0.000000, 0.000000, -0.001346) 21 O ( 0.000000, 0.000000, -0.001259) 22 O ( 0.000000, 0.000000, 0.023391) 23 O ( 0.000000, 0.000000, 0.058402) 24 O ( 0.000000, 0.000000, -0.001824) 25 O ( 0.000000, 0.000000, -0.001996) 26 O ( 0.000000, 0.000000, -0.140816) 27 O ( 0.000000, 0.000000, 0.063463) 28 O ( 0.000000, 0.000000, 0.002583) 29 O ( 0.000000, 0.000000, 0.024231) 30 O ( 0.000000, 0.000000, -0.008183) 31 O ( 0.000000, 0.000000, -0.008056) 32 O ( 0.000000, 0.000000, -0.005818) 33 O ( 0.000000, 0.000000, -0.001259) 34 O ( 0.000000, 0.000000, -0.000970) 35 O ( 0.000000, 0.000000, -0.000658) 36 O ( 0.000000, 0.000000, 0.038063) 37 O ( 0.000000, 0.000000, 0.005984) 38 O ( 0.000000, 0.000000, -0.000423) 39 O ( 0.000000, 0.000000, -0.000580) 40 O ( 0.000000, 0.000000, 0.207915) 41 O ( 0.000000, 0.000000, -0.017675) 42 O ( 0.000000, 0.000000, 0.006671) 43 O ( 0.000000, 0.000000, 0.136942) 44 O ( 0.000000, 0.000000, 0.132965) 45 O ( 0.000000, 0.000000, 0.130920) 46 Ru ( 0.000000, 0.000000, -0.138080) 47 Ru ( 0.000000, 0.000000, 0.556191) 48 Ru ( 0.000000, 0.000000, -0.078202) 49 Ru ( 0.000000, 0.000000, 0.007446) 50 Ru ( 0.000000, 0.000000, 0.110643) 51 Ru ( 0.000000, 0.000000, -0.132069) 52 Ru ( 0.000000, 0.000000, 0.045770) 53 Ru ( 0.000000, 0.000000, -0.914917) 54 Ru ( 0.000000, 0.000000, -0.109209) 55 Ru ( 0.000000, 0.000000, 0.530246) 56 Ru ( 0.000000, 0.000000, -0.069690) 57 Ru ( 0.000000, 0.000000, 0.028350) 58 Ru ( 0.000000, 0.000000, 0.051251) 59 Ru ( 0.000000, 0.000000, -0.004372) 60 Ru ( 0.000000, 0.000000, -0.100142) 61 Ru ( 0.000000, 0.000000, 0.555437) 62 Ru ( 0.000000, 0.000000, -0.093710) 63 Ru ( 0.000000, 0.000000, 0.021576) 64 Ru ( 0.000000, 0.000000, -0.088220) 65 Ru ( 0.000000, 0.000000, 0.035645) 66 Ru ( 0.000000, 0.000000, -0.215710) 67 O ( 0.000000, 0.000000, -0.063214) 68 O ( 0.000000, 0.000000, -0.015385) 69 O ( 0.000000, 0.000000, 0.029245) 70 Ni ( 0.000000, 0.000000, 0.505066) 71 Ni ( 0.000000, 0.000000, 0.606933) 72 Ni ( 0.000000, 0.000000, 1.159705) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.510635 Potential: -540.730735 External: +0.000000 XC: -382.882250 Entropy (-ST): -1.645151 Local: +23.804920 -------------------------- Free energy: -512.942581 Extrapolated: -512.120005 Dipole-layer corrected work functions: 5.652490, 6.781233 eV Spin contamination: 3.012489 electrons Fermi level: -6.21686 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.40652 0.28984 -6.21256 0.16309 0 338 -6.32672 0.25000 -6.16640 0.12549 0 339 -6.29440 0.22823 -6.14521 0.10938 0 340 -6.26602 0.20683 -6.11925 0.09122 1 337 -6.36110 0.26961 -6.19511 0.14861 1 338 -6.31303 0.24115 -6.14960 0.11264 1 339 -6.26169 0.20341 -6.10599 0.08271 1 340 -6.22703 0.17513 -6.08070 0.06799 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00072 0.01832 -0.37191 1 O -0.00246 -0.00087 0.42680 2 O -0.47620 -0.00283 -0.67118 3 O 0.47604 -0.00469 -0.67021 4 O 0.01380 -0.03402 0.04096 5 O -0.00614 0.05103 0.45829 6 O -0.02653 0.01760 -0.08042 7 O 0.03053 0.01764 -0.07323 8 O 0.03799 0.00355 0.06044 9 O -0.03652 -0.00108 0.12754 10 O -0.01950 -0.00199 0.05341 11 O -0.00015 0.03466 0.06673 12 O 0.00218 -0.01038 0.15425 13 O 0.03810 0.07763 0.04412 14 O 0.00241 -0.01039 -0.36011 15 O -0.00114 0.01373 0.41943 16 O -0.47364 0.00146 -0.66988 17 O 0.47606 0.00283 -0.67058 18 O 0.01035 0.02426 0.04013 19 O -0.00627 -0.09173 0.37494 20 O -0.05649 -0.01493 -0.04578 21 O 0.05420 -0.02227 -0.05736 22 O -0.06233 0.07667 -0.00330 23 O -0.05830 -0.09213 -0.25347 24 O -0.01232 0.01090 -0.06196 25 O -0.02010 0.01218 0.03636 26 O 0.07021 0.14883 -0.10445 27 O 0.24834 -0.14927 -0.01894 28 O -0.00008 -0.01512 -0.34178 29 O 0.00188 -0.01160 0.41840 30 O -0.47412 0.00186 -0.67363 31 O 0.47601 0.00201 -0.67214 32 O -0.00489 0.01735 -0.00218 33 O -0.00068 0.01273 0.47652 34 O -0.02837 -0.00290 -0.03837 35 O 0.02950 0.00431 -0.04724 36 O 0.10644 -0.10428 -0.07152 37 O 0.01266 0.02500 0.17594 38 O -0.00432 -0.01929 0.00934 39 O -0.04655 -0.06455 0.04185 40 O 0.17540 -0.13791 0.00539 41 O 0.28672 0.17590 0.04757 42 O 0.20292 0.27825 0.01930 43 O -0.00025 0.00506 1.49857 44 O -0.00148 -0.00532 1.51659 45 O 0.00295 -0.00020 1.50140 46 Ru -0.00126 0.00194 1.65878 47 Ru 0.00285 -0.00320 -2.45162 48 Ru 0.00629 0.03230 0.39461 49 Ru 0.00085 0.01050 -0.29081 50 Ru -0.03744 -0.02647 0.03294 51 Ru -0.00875 -0.10991 -0.33591 52 Ru 0.01642 -0.36308 0.12774 53 Ru 0.11560 0.18014 0.01133 54 Ru 0.00045 -0.00148 1.66131 55 Ru -0.00494 0.01229 -2.43057 56 Ru 0.00367 -0.03751 0.53906 57 Ru -0.00289 0.00234 -0.34855 58 Ru 0.02455 0.03472 0.01364 59 Ru -0.07723 0.20742 -0.22907 60 Ru 0.00184 -0.00002 1.65385 61 Ru -0.00382 -0.00878 -2.43997 62 Ru -0.00513 0.00354 0.40600 63 Ru 0.00613 -0.00058 -0.34950 64 Ru -0.01403 -0.01592 0.05065 65 Ru -0.03627 -0.08789 0.07504 66 Ru -0.60863 0.43201 0.20702 67 O -0.25870 -0.01017 -0.03889 68 O 0.00706 -0.13788 0.16359 69 O 0.05106 0.12154 0.09989 70 Ni 0.18943 -0.17688 0.01908 71 Ni -0.23915 -0.19125 -0.13006 72 Ni -0.19243 -0.21378 -0.87184 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ni Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199379 0.015163 20.166002 ( 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 -0.001628 0.006284 23.360520 ( 0.0000, 0.0000, 0.0000) 9 O 3.192824 0.001718 22.720277 ( 0.0000, 0.0000, 0.0000) 10 O 1.237534 1.549674 21.420885 ( 0.0000, 0.0000, 0.0000) 11 O 5.155705 1.555102 21.422921 ( 0.0000, 0.0000, 0.0000) 12 O -0.010040 0.077698 25.822411 ( 0.0000, 0.0000, 0.0000) 13 O 4.422588 1.518621 24.695124 ( 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 3.196964 3.101960 20.185635 ( 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 0.019307 3.124124 23.372976 ( 0.0000, 0.0000, 0.0000) 23 O 3.172169 3.119380 22.633597 ( 0.0000, 0.0000, 0.0000) 24 O 1.241983 4.652069 21.405228 ( 0.0000, 0.0000, 0.0000) 25 O 5.150751 4.654047 21.408017 ( 0.0000, 0.0000, 0.0000) 26 O 0.027820 3.084662 25.789032 ( 0.0000, 0.0000, 0.0000) 27 O 4.247457 4.696613 24.632240 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195875 6.205323 20.169291 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.034975 6.169125 23.318652 ( 0.0000, 0.0000, 0.0000) 37 O 3.177369 6.191990 22.684374 ( 0.0000, 0.0000, 0.0000) 38 O 1.247559 7.780191 21.408905 ( 0.0000, 0.0000, 0.0000) 39 O 5.141303 7.775580 21.414175 ( 0.0000, 0.0000, 0.0000) 40 O 0.059497 6.167768 25.691815 ( 0.0000, 0.0000, 0.0000) 41 O 4.430735 7.744724 24.572777 ( 0.0000, 0.0000, 0.0000) 42 O 1.988659 7.747335 24.575850 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000892 -0.007074 21.441789 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195598 1.534711 21.473004 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.177432 0.035656 24.879623 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004243 1.547046 24.764231 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001134 3.110473 21.438897 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194776 4.673994 21.458850 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.004908 6.214499 21.439207 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.187596 7.775904 21.453221 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.289359 6.260661 24.939099 ( 0.0000, 0.0000, 0.0000) 67 O 3.121074 6.160700 26.608462 ( 0.0000, 0.0000, 0.0000) 68 O 3.198411 -0.067448 26.562610 ( 0.0000, 0.0000, 0.0000) 69 O 1.991904 1.564765 24.723487 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.017614 7.719124 24.580251 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.077043 4.702778 24.568110 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.240862 3.109288 24.588873 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:22:31 -2.08 +inf -512.755796 3 1 +2.7412 iter: 2 06:23:30 -1.75 -2.26 -566.290390 4 1 +0.2915 iter: 3 06:24:29 -1.90 -1.30 -511.973335 4 1 +2.3005 iter: 4 06:25:27 -2.64 -2.77 -512.155937 3 1 +2.7344 iter: 5 06:26:25 -3.15 -2.96 -512.177223 3 1 +2.7192 iter: 6 06:27:24 -3.61 -3.07 -512.184023 3 1 +2.7886 iter: 7 06:28:22 -3.86 -3.07 -512.181613 3 1 +2.8047 iter: 8 06:29:20 -4.41 -3.27 -512.182643 3 1 +2.8367 iter: 9 06:30:19 -4.82 -3.46 -512.181939 2 1 +2.8478 iter: 10 06:31:18 -5.01 -3.53 -512.186574 2 1 +2.8501 iter: 11 06:32:16 -5.18 -3.32 -512.180513 3 1 +2.8470 iter: 12 06:33:14 -5.52 -3.45 -512.181102 2 1 +2.8456 iter: 13 06:34:13 -5.64 -3.43 -512.181327 2 1 +2.8517 iter: 14 06:35:11 -5.50 -3.55 -512.181367 3 1 +2.8348 iter: 15 06:36:10 -5.41 -3.56 -512.184048 3 1 +2.8592 iter: 16 06:37:08 -5.54 -3.56 -512.180884 3 1 +2.8615 iter: 17 06:38:07 -5.67 -3.78 -512.183684 2 1 +2.8588 iter: 18 06:39:05 -5.63 -3.61 -512.180959 2 1 +2.8572 iter: 19 06:40:04 -5.83 -3.69 -512.181854 2 1 +2.8497 iter: 20 06:41:02 -5.96 -3.86 -512.182287 2 1 +2.8602 iter: 21 06:42:01 -6.04 -4.00 -512.181910 2 1 +2.8594 iter: 22 06:42:59 -6.46 -4.18 -512.182601 2 1 +2.8598 iter: 23 06:43:58 -6.60 -3.96 -512.181828 2 1 +2.8585 iter: 24 06:44:56 -7.01 -4.36 -512.181961 2 1 +2.8578 iter: 25 06:45:55 -7.08 -4.36 -512.182066 2 1 +2.8591 iter: 26 06:46:53 -6.88 -4.35 -512.182057 2 1 +2.8591 iter: 27 06:47:51 -7.03 -4.50 -512.182265 2 1 +2.8626 iter: 28 06:48:50 -7.04 -4.43 -512.182469 2 1 +2.8602 iter: 29 06:49:48 -7.17 -4.34 -512.182105 2 1 +2.8602 iter: 30 06:50:47 -7.70 -4.69 -512.182247 2 1 +2.8604 Converged after 30 iterations. Dipole moment: (-63.401551, -52.179035, -0.375157) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.857458) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003286) 1 O ( 0.000000, 0.000000, 0.025642) 2 O ( 0.000000, 0.000000, -0.008601) 3 O ( 0.000000, 0.000000, -0.008412) 4 O ( 0.000000, 0.000000, -0.015871) 5 O ( 0.000000, 0.000000, -0.003624) 6 O ( 0.000000, 0.000000, -0.000787) 7 O ( 0.000000, 0.000000, -0.000600) 8 O ( 0.000000, 0.000000, 0.010875) 9 O ( 0.000000, 0.000000, -0.001055) 10 O ( 0.000000, 0.000000, 0.003126) 11 O ( 0.000000, 0.000000, 0.002405) 12 O ( 0.000000, 0.000000, -0.216004) 13 O ( 0.000000, 0.000000, 0.063643) 14 O ( 0.000000, 0.000000, 0.003511) 15 O ( 0.000000, 0.000000, 0.023479) 16 O ( 0.000000, 0.000000, -0.007273) 17 O ( 0.000000, 0.000000, -0.007245) 18 O ( 0.000000, 0.000000, -0.007523) 19 O ( 0.000000, 0.000000, -0.006857) 20 O ( 0.000000, 0.000000, -0.001361) 21 O ( 0.000000, 0.000000, -0.001241) 22 O ( 0.000000, 0.000000, 0.023298) 23 O ( 0.000000, 0.000000, 0.054854) 24 O ( 0.000000, 0.000000, -0.001761) 25 O ( 0.000000, 0.000000, -0.002080) 26 O ( 0.000000, 0.000000, -0.138257) 27 O ( 0.000000, 0.000000, 0.067995) 28 O ( 0.000000, 0.000000, 0.002479) 29 O ( 0.000000, 0.000000, 0.024334) 30 O ( 0.000000, 0.000000, -0.008421) 31 O ( 0.000000, 0.000000, -0.008268) 32 O ( 0.000000, 0.000000, -0.006420) 33 O ( 0.000000, 0.000000, -0.001180) 34 O ( 0.000000, 0.000000, -0.000975) 35 O ( 0.000000, 0.000000, -0.000641) 36 O ( 0.000000, 0.000000, 0.038284) 37 O ( 0.000000, 0.000000, 0.005522) 38 O ( 0.000000, 0.000000, -0.000419) 39 O ( 0.000000, 0.000000, -0.000742) 40 O ( 0.000000, 0.000000, 0.206603) 41 O ( 0.000000, 0.000000, -0.018673) 42 O ( 0.000000, 0.000000, 0.007062) 43 O ( 0.000000, 0.000000, 0.137493) 44 O ( 0.000000, 0.000000, 0.133153) 45 O ( 0.000000, 0.000000, 0.131904) 46 Ru ( 0.000000, 0.000000, -0.140719) 47 Ru ( 0.000000, 0.000000, 0.554416) 48 Ru ( 0.000000, 0.000000, -0.076456) 49 Ru ( 0.000000, 0.000000, 0.007011) 50 Ru ( 0.000000, 0.000000, 0.108017) 51 Ru ( 0.000000, 0.000000, -0.149008) 52 Ru ( 0.000000, 0.000000, 0.050545) 53 Ru ( 0.000000, 0.000000, -0.918532) 54 Ru ( 0.000000, 0.000000, -0.107835) 55 Ru ( 0.000000, 0.000000, 0.531055) 56 Ru ( 0.000000, 0.000000, -0.069029) 57 Ru ( 0.000000, 0.000000, 0.028379) 58 Ru ( 0.000000, 0.000000, 0.058103) 59 Ru ( 0.000000, 0.000000, -0.019193) 60 Ru ( 0.000000, 0.000000, -0.103842) 61 Ru ( 0.000000, 0.000000, 0.560207) 62 Ru ( 0.000000, 0.000000, -0.092722) 63 Ru ( 0.000000, 0.000000, 0.022381) 64 Ru ( 0.000000, 0.000000, -0.090779) 65 Ru ( 0.000000, 0.000000, 0.042821) 66 Ru ( 0.000000, 0.000000, -0.209839) 67 O ( 0.000000, 0.000000, -0.060782) 68 O ( 0.000000, 0.000000, -0.012354) 69 O ( 0.000000, 0.000000, 0.029454) 70 Ni ( 0.000000, 0.000000, 0.513220) 71 Ni ( 0.000000, 0.000000, 0.597193) 72 Ni ( 0.000000, 0.000000, 1.154284) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.626964 Potential: -541.660998 External: +0.000000 XC: -383.131262 Entropy (-ST): -1.639191 Local: +23.802645 -------------------------- Free energy: -513.001842 Extrapolated: -512.182247 Dipole-layer corrected work functions: 5.652190, 6.790383 eV Spin contamination: 3.037161 electrons Fermi level: -6.22129 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.41130 0.28997 -6.21660 0.16276 0 338 -6.32938 0.24889 -6.17037 0.12513 0 339 -6.30005 0.22911 -6.15219 0.11127 0 340 -6.26959 0.20615 -6.12402 0.09145 1 337 -6.36531 0.26950 -6.19916 0.14831 1 338 -6.31776 0.24136 -6.15445 0.11296 1 339 -6.26733 0.20437 -6.11174 0.08353 1 340 -6.23184 0.17545 -6.08531 0.06809 Gap: 0.012 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00084 0.01759 -0.37232 1 O -0.00247 0.00139 0.43097 2 O -0.47527 -0.00297 -0.67091 3 O 0.47511 -0.00509 -0.66996 4 O 0.01185 -0.05987 0.03007 5 O -0.00893 0.04838 0.46696 6 O -0.02863 0.01980 -0.07757 7 O 0.03269 0.01972 -0.06980 8 O 0.04734 0.00961 0.05987 9 O -0.03571 0.00915 0.11123 10 O -0.02168 -0.00542 0.04833 11 O -0.00195 0.03101 0.06462 12 O 0.01473 0.02987 0.14252 13 O 0.00815 0.11728 0.00897 14 O 0.00269 -0.00988 -0.35977 15 O -0.00180 0.01261 0.41733 16 O -0.47315 0.00181 -0.66978 17 O 0.47556 0.00342 -0.67049 18 O 0.00949 0.03288 -0.02447 19 O -0.00597 -0.09308 0.37423 20 O -0.05625 -0.01691 -0.04472 21 O 0.05402 -0.02540 -0.05666 22 O -0.08403 0.05406 -0.03145 23 O -0.02706 -0.10613 -0.18401 24 O -0.01646 0.01277 -0.06856 25 O -0.02463 0.01042 0.03574 26 O 0.08230 0.13636 -0.08680 27 O 0.30384 -0.12307 -0.05878 28 O 0.00000 -0.01571 -0.34185 29 O 0.00153 -0.01158 0.42310 30 O -0.47367 0.00164 -0.67375 31 O 0.47571 0.00188 -0.67208 32 O -0.00468 0.04224 -0.00073 33 O -0.00145 0.01395 0.47476 34 O -0.02648 -0.00287 -0.03700 35 O 0.02784 0.00572 -0.04635 36 O 0.10305 -0.06144 -0.07595 37 O 0.01405 0.05067 0.13443 38 O -0.01042 -0.01884 0.01729 39 O -0.03943 -0.06419 0.03956 40 O 0.16164 -0.11602 0.01301 41 O 0.24007 0.13127 0.08489 42 O 0.18001 0.26694 0.01124 43 O -0.00031 0.00404 1.49827 44 O -0.00165 -0.00481 1.51631 45 O 0.00318 0.00045 1.50071 46 Ru -0.00137 0.00198 1.65684 47 Ru 0.00304 -0.00202 -2.44740 48 Ru 0.00661 0.02933 0.38399 49 Ru 0.00037 0.01055 -0.28740 50 Ru -0.03801 -0.01994 0.04625 51 Ru -0.01013 -0.09005 -0.34226 52 Ru 0.10358 -0.37348 0.12839 53 Ru 0.11731 0.15201 0.01969 54 Ru 0.00061 -0.00135 1.65927 55 Ru -0.00477 0.01017 -2.42945 56 Ru 0.00611 -0.03524 0.54015 57 Ru -0.00454 0.00121 -0.34672 58 Ru 0.01687 0.03349 0.01074 59 Ru -0.07792 0.16294 -0.22784 60 Ru 0.00204 -0.00021 1.65204 61 Ru -0.00427 -0.00832 -2.44368 62 Ru -0.00372 0.00211 0.38609 63 Ru 0.00725 0.00192 -0.34900 64 Ru -0.01597 -0.01618 0.04590 65 Ru -0.03040 -0.06675 0.08175 66 Ru -0.65764 0.30363 0.14887 67 O -0.24535 0.02744 -0.01710 68 O 0.00453 -0.12181 0.17295 69 O 0.03984 0.09253 0.04031 70 Ni 0.17305 -0.16248 0.01670 71 Ni -0.17688 -0.19509 -0.11318 72 Ni -0.23905 -0.17189 -0.66329 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199797 0.015289 20.166622 ( 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 -0.000696 0.005599 23.361871 ( 0.0000, 0.0000, 0.0000) 9 O 3.191764 0.001528 22.722058 ( 0.0000, 0.0000, 0.0000) 10 O 1.236467 1.549436 21.422168 ( 0.0000, 0.0000, 0.0000) 11 O 5.156269 1.556077 21.424723 ( 0.0000, 0.0000, 0.0000) 12 O -0.010074 0.079070 25.826073 ( 0.0000, 0.0000, 0.0000) 13 O 4.424419 1.517065 24.698962 ( 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 3.197142 3.102556 20.187088 ( 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 0.019938 3.128825 23.374082 ( 0.0000, 0.0000, 0.0000) 23 O 3.169262 3.119530 22.621108 ( 0.0000, 0.0000, 0.0000) 24 O 1.241289 4.652467 21.403518 ( 0.0000, 0.0000, 0.0000) 25 O 5.150683 4.654672 21.408616 ( 0.0000, 0.0000, 0.0000) 26 O 0.032884 3.092442 25.785402 ( 0.0000, 0.0000, 0.0000) 27 O 4.235953 4.694669 24.637548 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195669 6.205029 20.168261 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.040871 6.163281 23.319196 ( 0.0000, 0.0000, 0.0000) 37 O 3.175672 6.190444 22.692016 ( 0.0000, 0.0000, 0.0000) 38 O 1.247522 7.779686 21.409058 ( 0.0000, 0.0000, 0.0000) 39 O 5.139974 7.773704 21.415356 ( 0.0000, 0.0000, 0.0000) 40 O 0.069050 6.160758 25.690225 ( 0.0000, 0.0000, 0.0000) 41 O 4.437177 7.748203 24.573876 ( 0.0000, 0.0000, 0.0000) 42 O 1.992677 7.753310 24.576051 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001631 -0.007719 21.442974 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195299 1.531474 21.468483 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.178212 0.037180 24.884736 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002266 1.548836 24.767154 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000928 3.111189 21.439172 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193270 4.678621 21.456262 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.005648 6.214104 21.439161 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.186165 7.774546 21.455477 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.287629 6.270718 24.941705 ( 0.0000, 0.0000, 0.0000) 67 O 3.110248 6.157087 26.608822 ( 0.0000, 0.0000, 0.0000) 68 O 3.198394 -0.072153 26.567492 ( 0.0000, 0.0000, 0.0000) 69 O 1.993365 1.567705 24.730601 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.022926 7.715042 24.581068 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.087922 4.699792 24.565546 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.241562 3.102579 24.549446 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:53:00 -2.08 +inf -512.415788 3 1 +2.8072 iter: 2 06:53:59 -2.22 -2.54 -527.771707 3 1 +1.9651 iter: 3 06:54:57 -2.34 -1.49 -512.094453 3 1 +2.7138 iter: 4 06:55:56 -3.00 -2.95 -512.220708 2 1 +2.7960 iter: 5 06:56:54 -3.47 -3.04 -512.224152 3 1 +2.7892 iter: 6 06:57:52 -3.84 -3.25 -512.232191 3 1 +2.8502 iter: 7 06:58:51 -4.18 -3.22 -512.231440 3 1 +2.8306 iter: 8 06:59:49 -4.62 -3.38 -512.234646 3 1 +2.8522 iter: 9 07:00:47 -4.91 -3.41 -512.230484 3 1 +2.8517 iter: 10 07:01:46 -5.19 -3.36 -512.230642 2 1 +2.8493 iter: 11 07:02:45 -5.71 -3.55 -512.230563 2 1 +2.8481 iter: 12 07:03:43 -5.60 -3.47 -512.231547 2 1 +2.8427 iter: 13 07:04:42 -5.34 -3.63 -512.233452 3 1 +2.8726 iter: 14 07:05:40 -5.54 -3.64 -512.231561 3 1 +2.8605 iter: 15 07:06:39 -5.69 -3.76 -512.233770 2 1 +2.8555 iter: 16 07:07:37 -5.88 -3.51 -512.231339 2 1 +2.8526 iter: 17 07:08:36 -5.86 -3.81 -512.231612 2 1 +2.8496 iter: 18 07:09:34 -5.67 -3.86 -512.231700 2 1 +2.8543 iter: 19 07:10:32 -6.23 -3.98 -512.231467 2 1 +2.8564 iter: 20 07:11:31 -6.82 -4.20 -512.231659 2 1 +2.8558 iter: 21 07:12:29 -6.75 -4.14 -512.231413 2 1 +2.8551 iter: 22 07:13:28 -6.67 -4.42 -512.231786 2 1 +2.8586 iter: 23 07:14:27 -6.80 -4.48 -512.231722 2 1 +2.8573 iter: 24 07:15:25 -7.13 -4.58 -512.231785 2 1 +2.8584 iter: 25 07:16:24 -7.32 -4.64 -512.231864 2 1 +2.8574 iter: 26 07:17:22 -7.38 -4.66 -512.231686 2 1 +2.8579 iter: 27 07:18:20 -7.61 -4.43 -512.231862 2 1 +2.8578 Converged after 27 iterations. Dipole moment: (-64.219583, -51.828474, -0.378280) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.855587) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003057) 1 O ( 0.000000, 0.000000, 0.025778) 2 O ( 0.000000, 0.000000, -0.008721) 3 O ( 0.000000, 0.000000, -0.008520) 4 O ( 0.000000, 0.000000, -0.016521) 5 O ( 0.000000, 0.000000, -0.003490) 6 O ( 0.000000, 0.000000, -0.000824) 7 O ( 0.000000, 0.000000, -0.000620) 8 O ( 0.000000, 0.000000, 0.010357) 9 O ( 0.000000, 0.000000, -0.001661) 10 O ( 0.000000, 0.000000, 0.003115) 11 O ( 0.000000, 0.000000, 0.002263) 12 O ( 0.000000, 0.000000, -0.219242) 13 O ( 0.000000, 0.000000, 0.064379) 14 O ( 0.000000, 0.000000, 0.003413) 15 O ( 0.000000, 0.000000, 0.023477) 16 O ( 0.000000, 0.000000, -0.007416) 17 O ( 0.000000, 0.000000, -0.007382) 18 O ( 0.000000, 0.000000, -0.007582) 19 O ( 0.000000, 0.000000, -0.006668) 20 O ( 0.000000, 0.000000, -0.001381) 21 O ( 0.000000, 0.000000, -0.001234) 22 O ( 0.000000, 0.000000, 0.023093) 23 O ( 0.000000, 0.000000, 0.052274) 24 O ( 0.000000, 0.000000, -0.001707) 25 O ( 0.000000, 0.000000, -0.002162) 26 O ( 0.000000, 0.000000, -0.134568) 27 O ( 0.000000, 0.000000, 0.072079) 28 O ( 0.000000, 0.000000, 0.002337) 29 O ( 0.000000, 0.000000, 0.024456) 30 O ( 0.000000, 0.000000, -0.008669) 31 O ( 0.000000, 0.000000, -0.008490) 32 O ( 0.000000, 0.000000, -0.006952) 33 O ( 0.000000, 0.000000, -0.001071) 34 O ( 0.000000, 0.000000, -0.000987) 35 O ( 0.000000, 0.000000, -0.000640) 36 O ( 0.000000, 0.000000, 0.038641) 37 O ( 0.000000, 0.000000, 0.005202) 38 O ( 0.000000, 0.000000, -0.000385) 39 O ( 0.000000, 0.000000, -0.000872) 40 O ( 0.000000, 0.000000, 0.205032) 41 O ( 0.000000, 0.000000, -0.019107) 42 O ( 0.000000, 0.000000, 0.007550) 43 O ( 0.000000, 0.000000, 0.137883) 44 O ( 0.000000, 0.000000, 0.133254) 45 O ( 0.000000, 0.000000, 0.132683) 46 Ru ( 0.000000, 0.000000, -0.144341) 47 Ru ( 0.000000, 0.000000, 0.554881) 48 Ru ( 0.000000, 0.000000, -0.075284) 49 Ru ( 0.000000, 0.000000, 0.006857) 50 Ru ( 0.000000, 0.000000, 0.105485) 51 Ru ( 0.000000, 0.000000, -0.161929) 52 Ru ( 0.000000, 0.000000, 0.055982) 53 Ru ( 0.000000, 0.000000, -0.919992) 54 Ru ( 0.000000, 0.000000, -0.107985) 55 Ru ( 0.000000, 0.000000, 0.533717) 56 Ru ( 0.000000, 0.000000, -0.069008) 57 Ru ( 0.000000, 0.000000, 0.028577) 58 Ru ( 0.000000, 0.000000, 0.063369) 59 Ru ( 0.000000, 0.000000, -0.031144) 60 Ru ( 0.000000, 0.000000, -0.108149) 61 Ru ( 0.000000, 0.000000, 0.565677) 62 Ru ( 0.000000, 0.000000, -0.091976) 63 Ru ( 0.000000, 0.000000, 0.023285) 64 Ru ( 0.000000, 0.000000, -0.093805) 65 Ru ( 0.000000, 0.000000, 0.048509) 66 Ru ( 0.000000, 0.000000, -0.205874) 67 O ( 0.000000, 0.000000, -0.059158) 68 O ( 0.000000, 0.000000, -0.008751) 69 O ( 0.000000, 0.000000, 0.029417) 70 Ni ( 0.000000, 0.000000, 0.525512) 71 Ni ( 0.000000, 0.000000, 0.589796) 72 Ni ( 0.000000, 0.000000, 1.150074) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.569367 Potential: -542.452921 External: +0.000000 XC: -383.335274 Entropy (-ST): -1.634288 Local: +23.804110 -------------------------- Free energy: -513.049006 Extrapolated: -512.231862 Dipole-layer corrected work functions: 5.652046, 6.799714 eV Spin contamination: 3.062898 electrons Fermi level: -6.22588 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.41644 0.29018 -6.22011 0.16186 0 338 -6.33408 0.24896 -6.17458 0.12483 0 339 -6.30591 0.23001 -6.15916 0.11304 0 340 -6.27447 0.20638 -6.12847 0.09136 1 337 -6.36977 0.26943 -6.20308 0.14775 1 338 -6.32353 0.24214 -6.15924 0.11310 1 339 -6.27350 0.20562 -6.11718 0.08406 1 340 -6.23690 0.17584 -6.08963 0.06794 Gap: 0.012 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00089 0.01703 -0.37207 1 O -0.00247 0.00373 0.43437 2 O -0.47491 -0.00299 -0.67064 3 O 0.47477 -0.00536 -0.66972 4 O 0.01029 -0.08114 0.01738 5 O -0.01256 0.04511 0.47764 6 O -0.03035 0.02138 -0.07378 7 O 0.03442 0.02123 -0.06551 8 O 0.05668 0.01470 0.06106 9 O -0.03209 0.01811 0.08559 10 O -0.02401 -0.00925 0.04391 11 O -0.00301 0.02607 0.06319 12 O 0.02840 0.07142 0.12719 13 O -0.00723 0.13768 -0.01420 14 O 0.00291 -0.00953 -0.35907 15 O -0.00255 0.01149 0.41461 16 O -0.47319 0.00210 -0.66969 17 O 0.47557 0.00394 -0.67040 18 O 0.00790 0.03565 -0.08522 19 O -0.00557 -0.09480 0.37354 20 O -0.05546 -0.01830 -0.04346 21 O 0.05336 -0.02801 -0.05574 22 O -0.09838 0.04286 -0.05059 23 O -0.01578 -0.12083 -0.19429 24 O -0.01747 0.01469 -0.07818 25 O -0.03005 0.01303 0.03418 26 O 0.06359 0.09795 -0.06332 27 O 0.33174 -0.08522 -0.06440 28 O 0.00010 -0.01647 -0.34152 29 O 0.00106 -0.01131 0.42749 30 O -0.47359 0.00134 -0.67382 31 O 0.47583 0.00170 -0.67195 32 O -0.00484 0.06300 0.00481 33 O -0.00259 0.01492 0.47185 34 O -0.02516 -0.00284 -0.03493 35 O 0.02677 0.00721 -0.04479 36 O 0.09396 -0.03137 -0.07334 37 O 0.01626 0.07229 0.12211 38 O -0.01652 -0.01873 0.02587 39 O -0.03032 -0.06647 0.03969 40 O 0.15011 -0.10218 0.00440 41 O 0.17671 0.09024 0.13011 42 O 0.14761 0.26135 0.01676 43 O -0.00033 0.00308 1.49748 44 O -0.00179 -0.00437 1.51529 45 O 0.00331 0.00115 1.49963 46 Ru -0.00147 0.00209 1.65603 47 Ru 0.00311 -0.00080 -2.44342 48 Ru 0.00686 0.02310 0.37240 49 Ru -0.00010 0.01027 -0.28354 50 Ru -0.03667 -0.01276 0.05802 51 Ru -0.01074 -0.05517 -0.31392 52 Ru 0.17505 -0.35128 0.12655 53 Ru 0.11307 0.12463 0.01968 54 Ru 0.00074 -0.00116 1.65858 55 Ru -0.00452 0.00789 -2.42834 56 Ru 0.00880 -0.03171 0.53587 57 Ru -0.00608 0.00062 -0.34497 58 Ru 0.00387 0.02736 0.00979 59 Ru -0.06935 0.10717 -0.20689 60 Ru 0.00222 -0.00054 1.65141 61 Ru -0.00468 -0.00787 -2.44678 62 Ru -0.00189 0.00243 0.36592 63 Ru 0.00855 0.00453 -0.34671 64 Ru -0.02055 -0.01046 0.04318 65 Ru -0.02336 -0.04792 0.08334 66 Ru -0.63567 0.16839 0.10196 67 O -0.21453 0.04702 -0.01698 68 O 0.00383 -0.10806 0.17797 69 O 0.04345 0.08094 -0.01617 70 Ni 0.14832 -0.13979 0.01645 71 Ni -0.12006 -0.17623 -0.08735 72 Ni -0.23025 -0.12223 -0.38759 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200269 0.014645 20.167183 ( 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 0.000740 0.005041 23.363648 ( 0.0000, 0.0000, 0.0000) 9 O 3.190526 0.001565 22.724028 ( 0.0000, 0.0000, 0.0000) 10 O 1.235180 1.549078 21.423693 ( 0.0000, 0.0000, 0.0000) 11 O 5.156826 1.557173 21.426948 ( 0.0000, 0.0000, 0.0000) 12 O -0.009745 0.081529 25.830402 ( 0.0000, 0.0000, 0.0000) 13 O 4.426065 1.516520 24.702554 ( 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 3.197350 3.103423 20.187223 ( 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 0.019827 3.133828 23.374669 ( 0.0000, 0.0000, 0.0000) 23 O 3.166302 3.118783 22.606781 ( 0.0000, 0.0000, 0.0000) 24 O 1.240447 4.652996 21.401141 ( 0.0000, 0.0000, 0.0000) 25 O 5.150360 4.655440 21.409414 ( 0.0000, 0.0000, 0.0000) 26 O 0.038272 3.100570 25.781594 ( 0.0000, 0.0000, 0.0000) 27 O 4.226208 4.692703 24.642655 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195423 6.205385 20.167290 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.047444 6.157429 23.319388 ( 0.0000, 0.0000, 0.0000) 37 O 3.174022 6.189558 22.700531 ( 0.0000, 0.0000, 0.0000) 38 O 1.247299 7.779053 21.409492 ( 0.0000, 0.0000, 0.0000) 39 O 5.138546 7.771329 21.416819 ( 0.0000, 0.0000, 0.0000) 40 O 0.079734 6.153041 25.688457 ( 0.0000, 0.0000, 0.0000) 41 O 4.443982 7.751746 24.576437 ( 0.0000, 0.0000, 0.0000) 42 O 1.997240 7.760968 24.576440 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002594 -0.008360 21.444720 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194916 1.528290 21.462386 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181083 0.037108 24.890785 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000382 1.551009 24.770325 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000885 3.112002 21.439502 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191427 4.683248 21.452687 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.006607 6.213715 21.439318 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.184638 7.773132 21.458336 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.282531 6.280200 24.944300 ( 0.0000, 0.0000, 0.0000) 67 O 3.098150 6.153859 26.609121 ( 0.0000, 0.0000, 0.0000) 68 O 3.198387 -0.077488 26.573686 ( 0.0000, 0.0000, 0.0000) 69 O 1.995198 1.571071 24.737118 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.028962 7.710313 24.582012 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.099148 4.695946 24.562749 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.241116 3.095599 24.510062 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:20:34 -2.03 +inf -512.422615 3 1 +2.8294 iter: 2 07:21:32 -2.29 -2.58 -523.934805 3 1 +2.1212 iter: 3 07:22:31 -2.43 -1.55 -512.165867 3 1 +2.7405 iter: 4 07:23:29 -3.06 -2.95 -512.264218 2 1 +2.8056 iter: 5 07:24:27 -3.52 -3.08 -512.266767 3 1 +2.8096 iter: 6 07:25:26 -3.89 -3.22 -512.272492 3 1 +2.8633 iter: 7 07:26:24 -4.23 -3.25 -512.273285 3 1 +2.8427 iter: 8 07:27:22 -4.65 -3.34 -512.276681 3 1 +2.8633 iter: 9 07:28:20 -4.93 -3.34 -512.271042 3 1 +2.8587 iter: 10 07:29:18 -5.20 -3.36 -512.271308 2 1 +2.8549 iter: 11 07:30:17 -5.66 -3.53 -512.271324 2 1 +2.8538 iter: 12 07:31:15 -5.72 -3.41 -512.271466 2 1 +2.8492 iter: 13 07:32:13 -5.49 -3.69 -512.273281 3 1 +2.8762 iter: 14 07:33:12 -5.51 -3.56 -512.271706 3 1 +2.8627 iter: 15 07:34:10 -5.57 -3.78 -512.274775 2 1 +2.8613 iter: 16 07:35:09 -5.63 -3.51 -512.271637 2 1 +2.8585 iter: 17 07:36:07 -5.63 -3.96 -512.272206 2 1 +2.8577 iter: 18 07:37:06 -5.88 -3.96 -512.272495 2 1 +2.8605 iter: 19 07:38:04 -6.33 -3.94 -512.272103 2 1 +2.8642 iter: 20 07:39:03 -6.87 -4.25 -512.272207 2 1 +2.8618 iter: 21 07:40:01 -7.12 -4.13 -512.272345 2 1 +2.8632 iter: 22 07:40:59 -6.77 -4.23 -512.271852 2 1 +2.8624 iter: 23 07:41:58 -6.65 -4.25 -512.272454 2 1 +2.8639 iter: 24 07:42:56 -6.69 -4.46 -512.272327 2 1 +2.8649 iter: 25 07:43:55 -7.15 -4.60 -512.272705 2 1 +2.8634 iter: 26 07:44:53 -7.06 -4.26 -512.272386 2 1 +2.8657 iter: 27 07:45:51 -7.27 -4.56 -512.272399 2 1 +2.8654 iter: 28 07:46:50 -7.76 -4.61 -512.272491 2 1 +2.8657 Converged after 28 iterations. Dipole moment: (-65.088757, -51.352972, -0.381157) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.862290) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002826) 1 O ( 0.000000, 0.000000, 0.025907) 2 O ( 0.000000, 0.000000, -0.008889) 3 O ( 0.000000, 0.000000, -0.008677) 4 O ( 0.000000, 0.000000, -0.017137) 5 O ( 0.000000, 0.000000, -0.003384) 6 O ( 0.000000, 0.000000, -0.000862) 7 O ( 0.000000, 0.000000, -0.000632) 8 O ( 0.000000, 0.000000, 0.009904) 9 O ( 0.000000, 0.000000, -0.002161) 10 O ( 0.000000, 0.000000, 0.003133) 11 O ( 0.000000, 0.000000, 0.002113) 12 O ( 0.000000, 0.000000, -0.223442) 13 O ( 0.000000, 0.000000, 0.065199) 14 O ( 0.000000, 0.000000, 0.003300) 15 O ( 0.000000, 0.000000, 0.023504) 16 O ( 0.000000, 0.000000, -0.007600) 17 O ( 0.000000, 0.000000, -0.007559) 18 O ( 0.000000, 0.000000, -0.007648) 19 O ( 0.000000, 0.000000, -0.006506) 20 O ( 0.000000, 0.000000, -0.001394) 21 O ( 0.000000, 0.000000, -0.001220) 22 O ( 0.000000, 0.000000, 0.023109) 23 O ( 0.000000, 0.000000, 0.049961) 24 O ( 0.000000, 0.000000, -0.001683) 25 O ( 0.000000, 0.000000, -0.002276) 26 O ( 0.000000, 0.000000, -0.130343) 27 O ( 0.000000, 0.000000, 0.076512) 28 O ( 0.000000, 0.000000, 0.002213) 29 O ( 0.000000, 0.000000, 0.024578) 30 O ( 0.000000, 0.000000, -0.008961) 31 O ( 0.000000, 0.000000, -0.008751) 32 O ( 0.000000, 0.000000, -0.007539) 33 O ( 0.000000, 0.000000, -0.000874) 34 O ( 0.000000, 0.000000, -0.000989) 35 O ( 0.000000, 0.000000, -0.000632) 36 O ( 0.000000, 0.000000, 0.039082) 37 O ( 0.000000, 0.000000, 0.005145) 38 O ( 0.000000, 0.000000, -0.000351) 39 O ( 0.000000, 0.000000, -0.001038) 40 O ( 0.000000, 0.000000, 0.204678) 41 O ( 0.000000, 0.000000, -0.019174) 42 O ( 0.000000, 0.000000, 0.008082) 43 O ( 0.000000, 0.000000, 0.138557) 44 O ( 0.000000, 0.000000, 0.133667) 45 O ( 0.000000, 0.000000, 0.133770) 46 Ru ( 0.000000, 0.000000, -0.148298) 47 Ru ( 0.000000, 0.000000, 0.555807) 48 Ru ( 0.000000, 0.000000, -0.073877) 49 Ru ( 0.000000, 0.000000, 0.006881) 50 Ru ( 0.000000, 0.000000, 0.102883) 51 Ru ( 0.000000, 0.000000, -0.173981) 52 Ru ( 0.000000, 0.000000, 0.062748) 53 Ru ( 0.000000, 0.000000, -0.923149) 54 Ru ( 0.000000, 0.000000, -0.108747) 55 Ru ( 0.000000, 0.000000, 0.536939) 56 Ru ( 0.000000, 0.000000, -0.069077) 57 Ru ( 0.000000, 0.000000, 0.028902) 58 Ru ( 0.000000, 0.000000, 0.067618) 59 Ru ( 0.000000, 0.000000, -0.042164) 60 Ru ( 0.000000, 0.000000, -0.112614) 61 Ru ( 0.000000, 0.000000, 0.570708) 62 Ru ( 0.000000, 0.000000, -0.090820) 63 Ru ( 0.000000, 0.000000, 0.024347) 64 Ru ( 0.000000, 0.000000, -0.097680) 65 Ru ( 0.000000, 0.000000, 0.053480) 66 Ru ( 0.000000, 0.000000, -0.203138) 67 O ( 0.000000, 0.000000, -0.058322) 68 O ( 0.000000, 0.000000, -0.004376) 69 O ( 0.000000, 0.000000, 0.029267) 70 Ni ( 0.000000, 0.000000, 0.542665) 71 Ni ( 0.000000, 0.000000, 0.583105) 72 Ni ( 0.000000, 0.000000, 1.146419) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.229707 Potential: -543.001838 External: +0.000000 XC: -383.491152 Entropy (-ST): -1.629907 Local: +23.805746 -------------------------- Free energy: -513.087445 Extrapolated: -512.272491 Dipole-layer corrected work functions: 5.652300, 6.808698 eV Spin contamination: 3.091304 electrons Fermi level: -6.23050 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42146 0.29033 -6.22319 0.16058 0 338 -6.34118 0.25051 -6.17892 0.12461 0 339 -6.31124 0.23052 -6.16612 0.11479 0 340 -6.28035 0.20737 -6.13262 0.09105 1 337 -6.37449 0.26948 -6.20664 0.14688 1 338 -6.32988 0.24328 -6.16402 0.11322 1 339 -6.28012 0.20719 -6.12224 0.08434 1 340 -6.24197 0.17622 -6.09363 0.06761 Gap: 0.011 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00105 0.01656 -0.37263 1 O -0.00243 0.00629 0.43579 2 O -0.47472 -0.00311 -0.67089 3 O 0.47465 -0.00576 -0.67001 4 O 0.00821 -0.10996 -0.00470 5 O -0.01715 0.04152 0.49140 6 O -0.03220 0.02175 -0.07054 7 O 0.03624 0.02155 -0.06195 8 O 0.06263 0.01823 0.06129 9 O -0.02244 0.02969 0.04699 10 O -0.02594 -0.01129 0.03444 11 O -0.00493 0.01684 0.05148 12 O 0.04279 0.10736 0.08900 13 O -0.01287 0.14518 -0.03603 14 O 0.00304 -0.00939 -0.35932 15 O -0.00338 0.01014 0.41031 16 O -0.47347 0.00245 -0.67020 17 O 0.47579 0.00458 -0.67089 18 O 0.00404 0.03478 -0.13947 19 O -0.00499 -0.09734 0.37177 20 O -0.05423 -0.01842 -0.04327 21 O 0.05225 -0.02943 -0.05584 22 O -0.10993 -0.00942 -0.07393 23 O -0.01227 -0.15271 -0.21498 24 O -0.01462 0.01337 -0.08275 25 O -0.03660 0.01223 0.02897 26 O 0.02406 0.05887 -0.05091 27 O 0.32462 -0.04477 -0.09536 28 O 0.00018 -0.01719 -0.34214 29 O 0.00060 -0.01074 0.43101 30 O -0.47370 0.00107 -0.67438 31 O 0.47618 0.00153 -0.67230 32 O -0.00495 0.08864 0.00424 33 O -0.00471 0.01630 0.46679 34 O -0.02319 -0.00289 -0.03510 35 O 0.02510 0.00872 -0.04551 36 O 0.06176 -0.00194 -0.07694 37 O 0.03362 0.10554 0.08302 38 O -0.02471 -0.01666 0.03409 39 O -0.01817 -0.06272 0.03942 40 O 0.12249 -0.08773 -0.00009 41 O 0.12185 0.04654 0.17942 42 O 0.09261 0.22984 0.02374 43 O -0.00031 0.00182 1.49784 44 O -0.00189 -0.00388 1.51511 45 O 0.00338 0.00211 1.49969 46 Ru -0.00158 0.00205 1.65454 47 Ru 0.00307 0.00034 -2.44174 48 Ru 0.00700 0.01314 0.35734 49 Ru -0.00045 0.00922 -0.28110 50 Ru -0.03193 -0.00608 0.06741 51 Ru -0.01332 -0.02995 -0.26009 52 Ru 0.22383 -0.27742 0.13843 53 Ru 0.10849 0.09371 0.01825 54 Ru 0.00083 -0.00095 1.65721 55 Ru -0.00423 0.00529 -2.42969 56 Ru 0.01168 -0.02647 0.52237 57 Ru -0.00712 0.00076 -0.34453 58 Ru -0.01086 0.02371 0.00882 59 Ru -0.05707 0.06285 -0.17164 60 Ru 0.00238 -0.00074 1.65014 61 Ru -0.00509 -0.00723 -2.45154 62 Ru 0.00001 0.00448 0.34399 63 Ru 0.01032 0.00746 -0.34437 64 Ru -0.02404 -0.00830 0.03675 65 Ru -0.02091 -0.03025 0.08521 66 Ru -0.55265 0.04453 0.03755 67 O -0.21807 0.09196 -0.02226 68 O 0.00124 -0.10083 0.16096 69 O 0.05669 0.04978 -0.05793 70 Ni 0.11482 -0.10448 0.01830 71 Ni -0.05852 -0.13451 -0.05809 72 Ni -0.18310 -0.07179 -0.14533 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200808 0.012642 20.167435 ( 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 0.002859 0.004657 23.366040 ( 0.0000, 0.0000, 0.0000) 9 O 3.189171 0.002014 22.725972 ( 0.0000, 0.0000, 0.0000) 10 O 1.233581 1.548578 21.425460 ( 0.0000, 0.0000, 0.0000) 11 O 5.157342 1.558340 21.429562 ( 0.0000, 0.0000, 0.0000) 12 O -0.008842 0.085500 25.835188 ( 0.0000, 0.0000, 0.0000) 13 O 4.427612 1.517285 24.705718 ( 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 3.197549 3.104610 20.185451 ( 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 0.018619 3.138290 23.374345 ( 0.0000, 0.0000, 0.0000) 23 O 3.163144 3.116245 22.589660 ( 0.0000, 0.0000, 0.0000) 24 O 1.239479 4.653645 21.397880 ( 0.0000, 0.0000, 0.0000) 25 O 5.149621 4.656339 21.410427 ( 0.0000, 0.0000, 0.0000) 26 O 0.043590 3.109066 25.777326 ( 0.0000, 0.0000, 0.0000) 27 O 4.218661 4.690777 24.646773 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195122 6.206857 20.166301 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.054426 6.151664 23.318885 ( 0.0000, 0.0000, 0.0000) 37 O 3.172821 6.189983 22.709660 ( 0.0000, 0.0000, 0.0000) 38 O 1.246744 7.778275 21.410350 ( 0.0000, 0.0000, 0.0000) 39 O 5.137058 7.768352 21.418689 ( 0.0000, 0.0000, 0.0000) 40 O 0.091617 6.144381 25.686537 ( 0.0000, 0.0000, 0.0000) 41 O 4.451432 7.755276 24.581328 ( 0.0000, 0.0000, 0.0000) 42 O 2.002084 7.770546 24.577155 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003809 -0.008996 21.447248 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194363 1.525018 21.454488 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186618 0.035658 24.898481 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.004031 1.553695 24.773779 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001127 3.113012 21.439907 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189167 4.688065 21.447934 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.007861 6.213262 21.439712 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.182884 7.771627 21.462082 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.273585 6.288898 24.946491 ( 0.0000, 0.0000, 0.0000) 67 O 3.083525 6.151859 26.609150 ( 0.0000, 0.0000, 0.0000) 68 O 3.198357 -0.083858 26.581324 ( 0.0000, 0.0000, 0.0000) 69 O 1.997815 1.574614 24.742905 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.035827 7.704932 24.583187 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.110589 4.691339 24.559712 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.239732 3.088348 24.470749 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:49:03 -1.95 +inf -512.597579 3 1 +2.7652 iter: 2 07:50:02 -2.00 -2.41 -540.009529 3 1 +1.0232 iter: 3 07:51:01 -2.12 -1.40 -512.116330 3 1 +2.6108 iter: 4 07:51:59 -2.84 -2.82 -512.296476 3 1 +2.7196 iter: 5 07:52:58 -3.31 -2.86 -512.304487 3 1 +2.8563 iter: 6 07:53:57 -3.67 -3.06 -512.301898 3 1 +2.8333 iter: 7 07:54:55 -4.08 -3.26 -512.303601 3 1 +2.8632 iter: 8 07:55:53 -4.50 -3.40 -512.303051 2 1 +2.8661 iter: 9 07:56:51 -4.82 -3.49 -512.301718 2 1 +2.8681 iter: 10 07:57:49 -5.06 -3.49 -512.308194 2 1 +2.8546 iter: 11 07:58:48 -5.24 -3.26 -512.301808 2 1 +2.8717 iter: 12 07:59:47 -5.22 -3.45 -512.301799 3 1 +2.8574 iter: 13 08:00:45 -5.22 -3.62 -512.304935 3 1 +2.8832 iter: 14 08:01:43 -5.39 -3.64 -512.302361 3 1 +2.8788 iter: 15 08:02:41 -5.84 -4.06 -512.302904 2 1 +2.8791 iter: 16 08:03:40 -6.10 -4.05 -512.302829 2 1 +2.8792 iter: 17 08:04:38 -6.45 -4.20 -512.302926 2 1 +2.8788 iter: 18 08:05:37 -6.87 -4.25 -512.303090 2 1 +2.8797 iter: 19 08:06:36 -6.71 -4.27 -512.303019 2 1 +2.8825 iter: 20 08:07:35 -6.98 -4.29 -512.303324 2 1 +2.8811 iter: 21 08:08:33 -7.16 -4.30 -512.303545 2 1 +2.8842 iter: 22 08:09:32 -7.12 -4.35 -512.303253 2 1 +2.8845 iter: 23 08:10:31 -6.97 -4.52 -512.303369 2 1 +2.8866 iter: 24 08:11:30 -7.18 -4.41 -512.303493 2 1 +2.8873 iter: 25 08:12:28 -7.46 -4.47 -512.303591 2 1 +2.8869 Converged after 25 iterations. Dipole moment: (-65.975752, -50.720082, -0.383690) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.880870) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002633) 1 O ( 0.000000, 0.000000, 0.025961) 2 O ( 0.000000, 0.000000, -0.008916) 3 O ( 0.000000, 0.000000, -0.008694) 4 O ( 0.000000, 0.000000, -0.017645) 5 O ( 0.000000, 0.000000, -0.003299) 6 O ( 0.000000, 0.000000, -0.000874) 7 O ( 0.000000, 0.000000, -0.000612) 8 O ( 0.000000, 0.000000, 0.009517) 9 O ( 0.000000, 0.000000, -0.002467) 10 O ( 0.000000, 0.000000, 0.003154) 11 O ( 0.000000, 0.000000, 0.001952) 12 O ( 0.000000, 0.000000, -0.226456) 13 O ( 0.000000, 0.000000, 0.065961) 14 O ( 0.000000, 0.000000, 0.003170) 15 O ( 0.000000, 0.000000, 0.023519) 16 O ( 0.000000, 0.000000, -0.007654) 17 O ( 0.000000, 0.000000, -0.007611) 18 O ( 0.000000, 0.000000, -0.007707) 19 O ( 0.000000, 0.000000, -0.006378) 20 O ( 0.000000, 0.000000, -0.001373) 21 O ( 0.000000, 0.000000, -0.001178) 22 O ( 0.000000, 0.000000, 0.023192) 23 O ( 0.000000, 0.000000, 0.047821) 24 O ( 0.000000, 0.000000, -0.001684) 25 O ( 0.000000, 0.000000, -0.002368) 26 O ( 0.000000, 0.000000, -0.124330) 27 O ( 0.000000, 0.000000, 0.080687) 28 O ( 0.000000, 0.000000, 0.002109) 29 O ( 0.000000, 0.000000, 0.024635) 30 O ( 0.000000, 0.000000, -0.009099) 31 O ( 0.000000, 0.000000, -0.008856) 32 O ( 0.000000, 0.000000, -0.008130) 33 O ( 0.000000, 0.000000, -0.000640) 34 O ( 0.000000, 0.000000, -0.000961) 35 O ( 0.000000, 0.000000, -0.000600) 36 O ( 0.000000, 0.000000, 0.039678) 37 O ( 0.000000, 0.000000, 0.005394) 38 O ( 0.000000, 0.000000, -0.000324) 39 O ( 0.000000, 0.000000, -0.001202) 40 O ( 0.000000, 0.000000, 0.205123) 41 O ( 0.000000, 0.000000, -0.018582) 42 O ( 0.000000, 0.000000, 0.008622) 43 O ( 0.000000, 0.000000, 0.138350) 44 O ( 0.000000, 0.000000, 0.133308) 45 O ( 0.000000, 0.000000, 0.133972) 46 Ru ( 0.000000, 0.000000, -0.149481) 47 Ru ( 0.000000, 0.000000, 0.552942) 48 Ru ( 0.000000, 0.000000, -0.071498) 49 Ru ( 0.000000, 0.000000, 0.006860) 50 Ru ( 0.000000, 0.000000, 0.099969) 51 Ru ( 0.000000, 0.000000, -0.185313) 52 Ru ( 0.000000, 0.000000, 0.069418) 53 Ru ( 0.000000, 0.000000, -0.922322) 54 Ru ( 0.000000, 0.000000, -0.108049) 55 Ru ( 0.000000, 0.000000, 0.536478) 56 Ru ( 0.000000, 0.000000, -0.068341) 57 Ru ( 0.000000, 0.000000, 0.028949) 58 Ru ( 0.000000, 0.000000, 0.070456) 59 Ru ( 0.000000, 0.000000, -0.051766) 60 Ru ( 0.000000, 0.000000, -0.114865) 61 Ru ( 0.000000, 0.000000, 0.570466) 62 Ru ( 0.000000, 0.000000, -0.088595) 63 Ru ( 0.000000, 0.000000, 0.025229) 64 Ru ( 0.000000, 0.000000, -0.101381) 65 Ru ( 0.000000, 0.000000, 0.057228) 66 Ru ( 0.000000, 0.000000, -0.200503) 67 O ( 0.000000, 0.000000, -0.057756) 68 O ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.028995) 70 Ni ( 0.000000, 0.000000, 0.564038) 71 Ni ( 0.000000, 0.000000, 0.577993) 72 Ni ( 0.000000, 0.000000, 1.143262) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.782377 Potential: -543.468616 External: +0.000000 XC: -383.614125 Entropy (-ST): -1.626349 Local: +23.809948 -------------------------- Free energy: -513.116765 Extrapolated: -512.303591 Dipole-layer corrected work functions: 5.651814, 6.815897 eV Spin contamination: 3.102052 electrons Fermi level: -6.23386 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42484 0.29033 -6.22447 0.15885 0 338 -6.34953 0.25358 -6.18196 0.12436 0 339 -6.31451 0.23046 -6.17148 0.11631 0 340 -6.28535 0.20865 -6.13527 0.09058 1 337 -6.37803 0.26957 -6.20827 0.14546 1 338 -6.33573 0.24491 -6.16747 0.11329 1 339 -6.28626 0.20937 -6.12604 0.08462 1 340 -6.24664 0.17731 -6.09674 0.06748 No gap Forces in eV/Ang: 0 O -0.00124 0.01653 -0.37140 1 O -0.00243 0.00962 0.43631 2 O -0.47391 -0.00293 -0.67005 3 O 0.47397 -0.00584 -0.66924 4 O 0.00677 -0.12966 -0.02793 5 O -0.02299 0.03722 0.50858 6 O -0.03399 0.02080 -0.06571 7 O 0.03790 0.02060 -0.05695 8 O 0.07040 0.01975 0.06317 9 O -0.00794 0.03773 -0.00056 10 O -0.03215 -0.01419 0.02230 11 O -0.00346 0.00458 0.03504 12 O 0.05491 0.14795 0.05202 13 O -0.00318 0.13343 -0.04701 14 O 0.00300 -0.00947 -0.35832 15 O -0.00436 0.00857 0.40564 16 O -0.47299 0.00254 -0.66965 17 O 0.47526 0.00500 -0.67033 18 O -0.00084 0.02885 -0.17606 19 O -0.00495 -0.10013 0.36987 20 O -0.05248 -0.01713 -0.04244 21 O 0.05054 -0.02955 -0.05546 22 O -0.11953 -0.07260 -0.08835 23 O -0.01188 -0.12149 -0.19505 24 O -0.00819 0.01346 -0.08625 25 O -0.04218 0.01433 0.02051 26 O -0.00572 0.03681 -0.04910 27 O 0.27866 0.00227 -0.12394 28 O 0.00027 -0.01815 -0.34132 29 O 0.00008 -0.01043 0.43522 30 O -0.47287 0.00072 -0.67386 31 O 0.47565 0.00128 -0.67158 32 O -0.00549 0.10557 0.00368 33 O -0.00800 0.01796 0.46116 34 O -0.02084 -0.00309 -0.03578 35 O 0.02296 0.01016 -0.04675 36 O 0.01298 0.01736 -0.07260 37 O 0.03982 0.12242 0.02227 38 O -0.03204 -0.01338 0.04165 39 O -0.00848 -0.05749 0.04743 40 O 0.10589 -0.04580 0.01264 41 O 0.06247 -0.02110 0.20975 42 O 0.05326 0.17288 0.02364 43 O -0.00024 0.00053 1.49906 44 O -0.00198 -0.00323 1.51527 45 O 0.00337 0.00302 1.50063 46 Ru -0.00172 0.00252 1.65488 47 Ru 0.00297 0.00226 -2.43689 48 Ru 0.00743 -0.00224 0.33969 49 Ru -0.00063 0.00780 -0.27676 50 Ru -0.02401 0.00033 0.07187 51 Ru -0.01633 -0.01385 -0.17999 52 Ru 0.24343 -0.15777 0.13378 53 Ru 0.09784 0.05426 0.01099 54 Ru 0.00086 -0.00071 1.65784 55 Ru -0.00391 0.00158 -2.42795 56 Ru 0.01497 -0.01904 0.49850 57 Ru -0.00741 0.00061 -0.34313 58 Ru -0.02749 0.01457 0.00349 59 Ru -0.03678 0.01526 -0.12565 60 Ru 0.00246 -0.00149 1.65067 61 Ru -0.00553 -0.00638 -2.45173 62 Ru 0.00216 0.00917 0.32195 63 Ru 0.01272 0.01104 -0.33816 64 Ru -0.02710 -0.00575 0.02433 65 Ru -0.01871 -0.00609 0.07723 66 Ru -0.39204 -0.07938 -0.04057 67 O -0.23018 0.09897 0.01140 68 O -0.00036 -0.07424 0.11812 69 O 0.06372 -0.00403 -0.08519 70 Ni 0.06901 -0.05663 0.02355 71 Ni -0.00364 -0.07051 -0.02442 72 Ni -0.13761 -0.01275 0.13960 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201375 0.008552 20.167019 ( 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 0.005938 0.004691 23.369191 ( 0.0000, 0.0000, 0.0000) 9 O 3.187999 0.003103 22.727293 ( 0.0000, 0.0000, 0.0000) 10 O 1.231622 1.547889 21.427264 ( 0.0000, 0.0000, 0.0000) 11 O 5.157723 1.559320 21.432270 ( 0.0000, 0.0000, 0.0000) 12 O -0.007042 0.091689 25.839928 ( 0.0000, 0.0000, 0.0000) 13 O 4.428955 1.520200 24.707481 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197668 3.106060 20.180673 ( 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 0.015417 3.140332 23.372445 ( 0.0000, 0.0000, 0.0000) 23 O 3.160294 3.112245 22.572109 ( 0.0000, 0.0000, 0.0000) 24 O 1.238572 4.654430 21.393590 ( 0.0000, 0.0000, 0.0000) 25 O 5.148218 4.657368 21.411584 ( 0.0000, 0.0000, 0.0000) 26 O 0.047780 3.116735 25.772843 ( 0.0000, 0.0000, 0.0000) 27 O 4.217016 4.689439 24.647815 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194768 6.210044 20.165539 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.060163 6.147224 23.317204 ( 0.0000, 0.0000, 0.0000) 37 O 3.172557 6.192596 22.717323 ( 0.0000, 0.0000, 0.0000) 38 O 1.245665 7.777410 21.411855 ( 0.0000, 0.0000, 0.0000) 39 O 5.135711 7.764865 21.421174 ( 0.0000, 0.0000, 0.0000) 40 O 0.103391 6.136609 25.685270 ( 0.0000, 0.0000, 0.0000) 41 O 4.458468 7.757426 24.589316 ( 0.0000, 0.0000, 0.0000) 42 O 2.006935 7.781293 24.578183 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.005197 -0.009489 21.450652 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193583 1.522068 21.445147 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195551 0.032380 24.907257 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.008779 1.556729 24.776787 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001915 3.114059 21.440262 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.186744 4.692147 21.441959 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.009404 6.212787 21.440402 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.181079 7.770405 21.466517 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.260152 6.294136 24.947183 ( 0.0000, 0.0000, 0.0000) 67 O 3.067035 6.151897 26.609602 ( 0.0000, 0.0000, 0.0000) 68 O 3.198321 -0.090335 26.589522 ( 0.0000, 0.0000, 0.0000) 69 O 2.001232 1.577156 24.746111 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.042524 7.699704 24.584637 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.119921 4.686658 24.556925 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.236369 3.082415 24.442054 ( 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 08:14:42 -1.98 +inf -512.373348 3 1 +2.9329 iter: 2 08:15:40 -2.63 -2.82 -514.157182 3 1 +2.6459 iter: 3 08:16:39 -2.91 -1.94 -512.311424 3 1 +2.8436 iter: 4 08:17:38 -3.56 -3.05 -512.330896 3 1 +2.8769 iter: 5 08:18:36 -3.88 -3.18 -512.329054 2 1 +2.8961 iter: 6 08:19:35 -4.25 -3.26 -512.328354 2 1 +2.9139 iter: 7 08:20:33 -4.70 -3.39 -512.327974 3 1 +2.8992 iter: 8 08:21:31 -4.65 -3.33 -512.350528 2 1 +2.9226 iter: 9 08:22:30 -4.57 -2.82 -512.326827 3 1 +2.9269 iter: 10 08:23:28 -5.27 -3.47 -512.325284 3 1 +2.9162 iter: 11 08:24:27 -5.54 -3.40 -512.325539 3 1 +2.9233 iter: 12 08:25:26 -5.20 -3.56 -512.326781 2 1 +2.9186 iter: 13 08:26:24 -5.13 -3.58 -512.327479 2 1 +2.9246 iter: 14 08:27:22 -5.56 -3.69 -512.324688 2 1 +2.9214 iter: 15 08:28:21 -5.87 -3.92 -512.325262 2 1 +2.9232 iter: 16 08:29:19 -6.20 -4.02 -512.325603 2 1 +2.9262 iter: 17 08:30:17 -6.25 -4.12 -512.326578 2 1 +2.9247 iter: 18 08:31:16 -6.43 -3.85 -512.325861 2 1 +2.9274 iter: 19 08:32:14 -6.85 -4.19 -512.325780 2 1 +2.9257 iter: 20 08:33:12 -7.26 -4.15 -512.325729 2 1 +2.9263 iter: 21 08:34:11 -7.25 -4.29 -512.325564 2 1 +2.9265 iter: 22 08:35:10 -6.65 -4.38 -512.326271 2 1 +2.9302 iter: 23 08:36:09 -6.53 -4.20 -512.325915 2 1 +2.9313 iter: 24 08:37:08 -7.01 -4.58 -512.326585 2 1 +2.9303 iter: 25 08:38:06 -6.90 -4.02 -512.326068 2 1 +2.9346 iter: 26 08:39:05 -7.04 -4.41 -512.325933 2 1 +2.9334 iter: 27 08:40:03 -7.37 -4.69 -512.325993 2 1 +2.9327 iter: 28 08:41:02 -7.50 -4.78 -512.326014 2 1 +2.9329 Converged after 28 iterations. Dipole moment: (-66.743197, -49.988975, -0.385199) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.925865) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002438) 1 O ( 0.000000, 0.000000, 0.026058) 2 O ( 0.000000, 0.000000, -0.009164) 3 O ( 0.000000, 0.000000, -0.008937) 4 O ( 0.000000, 0.000000, -0.017968) 5 O ( 0.000000, 0.000000, -0.003227) 6 O ( 0.000000, 0.000000, -0.000893) 7 O ( 0.000000, 0.000000, -0.000598) 8 O ( 0.000000, 0.000000, 0.009236) 9 O ( 0.000000, 0.000000, -0.002585) 10 O ( 0.000000, 0.000000, 0.003271) 11 O ( 0.000000, 0.000000, 0.001862) 12 O ( 0.000000, 0.000000, -0.229985) 13 O ( 0.000000, 0.000000, 0.066559) 14 O ( 0.000000, 0.000000, 0.003017) 15 O ( 0.000000, 0.000000, 0.023678) 16 O ( 0.000000, 0.000000, -0.007898) 17 O ( 0.000000, 0.000000, -0.007852) 18 O ( 0.000000, 0.000000, -0.007721) 19 O ( 0.000000, 0.000000, -0.006289) 20 O ( 0.000000, 0.000000, -0.001363) 21 O ( 0.000000, 0.000000, -0.001151) 22 O ( 0.000000, 0.000000, 0.023339) 23 O ( 0.000000, 0.000000, 0.046576) 24 O ( 0.000000, 0.000000, -0.001658) 25 O ( 0.000000, 0.000000, -0.002417) 26 O ( 0.000000, 0.000000, -0.119842) 27 O ( 0.000000, 0.000000, 0.084310) 28 O ( 0.000000, 0.000000, 0.002021) 29 O ( 0.000000, 0.000000, 0.024734) 30 O ( 0.000000, 0.000000, -0.009450) 31 O ( 0.000000, 0.000000, -0.009174) 32 O ( 0.000000, 0.000000, -0.008531) 33 O ( 0.000000, 0.000000, -0.000311) 34 O ( 0.000000, 0.000000, -0.000948) 35 O ( 0.000000, 0.000000, -0.000598) 36 O ( 0.000000, 0.000000, 0.040769) 37 O ( 0.000000, 0.000000, 0.006234) 38 O ( 0.000000, 0.000000, -0.000291) 39 O ( 0.000000, 0.000000, -0.001368) 40 O ( 0.000000, 0.000000, 0.207062) 41 O ( 0.000000, 0.000000, -0.017462) 42 O ( 0.000000, 0.000000, 0.009243) 43 O ( 0.000000, 0.000000, 0.139732) 44 O ( 0.000000, 0.000000, 0.134629) 45 O ( 0.000000, 0.000000, 0.135683) 46 Ru ( 0.000000, 0.000000, -0.154711) 47 Ru ( 0.000000, 0.000000, 0.558425) 48 Ru ( 0.000000, 0.000000, -0.070433) 49 Ru ( 0.000000, 0.000000, 0.006816) 50 Ru ( 0.000000, 0.000000, 0.098257) 51 Ru ( 0.000000, 0.000000, -0.194659) 52 Ru ( 0.000000, 0.000000, 0.076200) 53 Ru ( 0.000000, 0.000000, -0.927386) 54 Ru ( 0.000000, 0.000000, -0.110733) 55 Ru ( 0.000000, 0.000000, 0.543944) 56 Ru ( 0.000000, 0.000000, -0.068201) 57 Ru ( 0.000000, 0.000000, 0.029007) 58 Ru ( 0.000000, 0.000000, 0.073430) 59 Ru ( 0.000000, 0.000000, -0.055294) 60 Ru ( 0.000000, 0.000000, -0.119767) 61 Ru ( 0.000000, 0.000000, 0.576960) 62 Ru ( 0.000000, 0.000000, -0.087827) 63 Ru ( 0.000000, 0.000000, 0.026589) 64 Ru ( 0.000000, 0.000000, -0.106441) 65 Ru ( 0.000000, 0.000000, 0.060069) 66 Ru ( 0.000000, 0.000000, -0.201473) 67 O ( 0.000000, 0.000000, -0.059670) 68 O ( 0.000000, 0.000000, 0.004392) 69 O ( 0.000000, 0.000000, 0.028568) 70 Ni ( 0.000000, 0.000000, 0.593059) 71 Ni ( 0.000000, 0.000000, 0.576689) 72 Ni ( 0.000000, 0.000000, 1.144751) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.974053 Potential: -543.630806 External: +0.000000 XC: -383.675625 Entropy (-ST): -1.622120 Local: +23.817423 -------------------------- Free energy: -513.137074 Extrapolated: -512.326014 Dipole-layer corrected work functions: 5.651442, 6.820103 eV Spin contamination: 3.134208 electrons Fermi level: -6.23577 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42708 0.29045 -6.22401 0.15688 0 338 -6.35814 0.25757 -6.18409 0.12453 0 339 -6.31675 0.23069 -6.17439 0.11707 0 340 -6.29014 0.21089 -6.13623 0.08995 1 337 -6.38076 0.26999 -6.20867 0.14422 1 338 -6.34066 0.24685 -6.16910 0.11308 1 339 -6.29153 0.21196 -6.12679 0.08388 1 340 -6.24953 0.17811 -6.09714 0.06666 No gap Forces in eV/Ang: 0 O -0.00162 0.01700 -0.37090 1 O -0.00261 0.01305 0.43181 2 O -0.47454 -0.00287 -0.66991 3 O 0.47475 -0.00598 -0.66919 4 O 0.00611 -0.13050 -0.05294 5 O -0.03031 0.03207 0.53157 6 O -0.03540 0.01726 -0.06197 7 O 0.03914 0.01713 -0.05327 8 O 0.06765 0.01070 0.06902 9 O 0.01492 0.04314 -0.04937 10 O -0.03349 -0.01494 0.00265 11 O -0.00608 -0.01383 0.00653 12 O 0.06288 0.17551 0.03591 13 O 0.02260 0.09020 -0.03565 14 O 0.00282 -0.01000 -0.35829 15 O -0.00527 0.00694 0.39737 16 O -0.47409 0.00276 -0.66987 17 O 0.47633 0.00556 -0.67056 18 O -0.00619 0.01260 -0.16774 19 O -0.00583 -0.10287 0.36753 20 O -0.05014 -0.01296 -0.04315 21 O 0.04817 -0.02672 -0.05705 22 O -0.10782 -0.12554 -0.08261 23 O -0.00014 -0.08668 -0.18317 24 O 0.00124 0.01303 -0.07849 25 O -0.04519 0.01421 0.00421 26 O -0.02403 -0.02428 0.00308 27 O 0.14216 0.03879 -0.11790 28 O 0.00027 -0.01870 -0.34185 29 O -0.00032 -0.01050 0.43589 30 O -0.47357 0.00035 -0.67393 31 O 0.47671 0.00097 -0.67150 32 O -0.00693 0.10851 -0.00492 33 O -0.01314 0.02087 0.45539 34 O -0.01729 -0.00366 -0.04078 35 O 0.01958 0.01098 -0.05221 36 O -0.00850 0.02430 -0.04884 37 O 0.01422 0.07744 -0.04349 38 O -0.03582 -0.00737 0.04351 39 O -0.00383 -0.03346 0.06629 40 O 0.11366 -0.03634 -0.00063 41 O -0.05414 -0.12389 0.20547 42 O -0.01466 0.07390 -0.02260 43 O -0.00009 -0.00127 1.50206 44 O -0.00200 -0.00268 1.51704 45 O 0.00327 0.00448 1.50330 46 Ru -0.00185 0.00296 1.65492 47 Ru 0.00280 0.00382 -2.43598 48 Ru 0.00843 -0.02476 0.32032 49 Ru -0.00050 0.00545 -0.27340 50 Ru -0.01637 0.00321 0.06695 51 Ru -0.01901 -0.01298 -0.08136 52 Ru 0.21406 0.00910 0.11231 53 Ru 0.07567 0.01249 -0.00547 54 Ru 0.00079 -0.00038 1.65831 55 Ru -0.00370 -0.00203 -2.42944 56 Ru 0.01805 -0.00977 0.45744 57 Ru -0.00643 0.00078 -0.34396 58 Ru -0.04175 0.00193 -0.00757 59 Ru -0.01055 -0.01766 -0.06951 60 Ru 0.00242 -0.00228 1.65107 61 Ru -0.00591 -0.00520 -2.45358 62 Ru 0.00408 0.01977 0.30384 63 Ru 0.01575 0.01464 -0.33024 64 Ru -0.02842 -0.00803 0.00207 65 Ru -0.01881 0.01851 0.05734 66 Ru -0.14307 -0.16826 -0.07477 67 O -0.19570 0.08601 -0.00004 68 O 0.00405 -0.00846 0.06506 69 O 0.07138 -0.07128 -0.08003 70 Ni 0.01660 0.00394 0.03295 71 Ni 0.02376 0.00709 0.00065 72 Ni -0.05986 0.06544 0.33185 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201776 0.003628 20.165767 ( 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 0.008894 0.005039 23.372226 ( 0.0000, 0.0000, 0.0000) 9 O 3.187755 0.004585 22.727101 ( 0.0000, 0.0000, 0.0000) 10 O 1.230027 1.547253 21.428219 ( 0.0000, 0.0000, 0.0000) 11 O 5.157697 1.559498 21.433739 ( 0.0000, 0.0000, 0.0000) 12 O -0.004804 0.098260 25.843108 ( 0.0000, 0.0000, 0.0000) 13 O 4.429907 1.524104 24.707165 ( 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 3.197610 3.107049 20.174638 ( 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 0.011244 3.138388 23.369590 ( 0.0000, 0.0000, 0.0000) 23 O 3.159194 3.108034 22.560673 ( 0.0000, 0.0000, 0.0000) 24 O 1.238184 4.655078 21.389828 ( 0.0000, 0.0000, 0.0000) 25 O 5.146514 4.658131 21.412289 ( 0.0000, 0.0000, 0.0000) 26 O 0.049002 3.119441 25.770890 ( 0.0000, 0.0000, 0.0000) 27 O 4.221716 4.689296 24.645029 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194459 6.214016 20.165196 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.062455 6.146040 23.315048 ( 0.0000, 0.0000, 0.0000) 37 O 3.172972 6.195813 22.719783 ( 0.0000, 0.0000, 0.0000) 38 O 1.244364 7.776832 21.413536 ( 0.0000, 0.0000, 0.0000) 39 O 5.134991 7.762473 21.423779 ( 0.0000, 0.0000, 0.0000) 40 O 0.110948 6.132447 25.684835 ( 0.0000, 0.0000, 0.0000) 41 O 4.460830 7.755947 24.597658 ( 0.0000, 0.0000, 0.0000) 42 O 2.009187 7.788344 24.578231 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.006257 -0.009661 21.453706 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192800 1.520388 21.438159 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204492 0.029359 24.913699 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.012868 1.558890 24.777811 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003120 3.114649 21.440271 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185233 4.693865 21.437034 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.010704 6.212368 21.440966 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.179855 7.770111 21.469864 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.248407 6.293184 24.946345 ( 0.0000, 0.0000, 0.0000) 67 O 3.055390 6.154193 26.609565 ( 0.0000, 0.0000, 0.0000) 68 O 3.198418 -0.093520 26.594922 ( 0.0000, 0.0000, 0.0000) 69 O 2.004436 1.576929 24.745303 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.046128 7.697125 24.585999 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.123286 4.684197 24.555464 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.232540 3.081119 24.437361 ( 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 08:43:15 -2.34 +inf -512.349944 3 1 +2.9604 iter: 2 08:44:13 -2.98 -3.03 -513.038847 3 1 +2.8491 iter: 3 08:45:12 -3.25 -2.21 -512.330929 3 1 +2.9902 iter: 4 08:46:11 -3.92 -2.98 -512.352932 3 1 +2.9599 iter: 5 08:47:09 -4.48 -3.06 -512.346586 3 1 +2.9909 iter: 6 08:48:08 -4.58 -3.31 -512.340978 3 1 +2.9681 iter: 7 08:49:07 -4.92 -3.41 -512.343612 3 1 +2.9653 iter: 8 08:50:05 -5.16 -3.59 -512.344591 2 1 +2.9667 iter: 9 08:51:04 -5.34 -3.57 -512.342725 2 1 +2.9681 iter: 10 08:52:02 -5.61 -3.71 -512.344963 2 1 +2.9699 iter: 11 08:53:01 -5.55 -3.60 -512.343567 2 1 +2.9804 iter: 12 08:53:59 -5.49 -3.72 -512.342769 3 1 +2.9663 iter: 13 08:54:58 -5.89 -3.98 -512.342887 2 1 +2.9681 iter: 14 08:55:57 -6.06 -3.92 -512.343180 2 1 +2.9704 iter: 15 08:56:55 -6.34 -4.11 -512.343968 2 1 +2.9715 iter: 16 08:57:54 -6.64 -4.09 -512.343109 2 1 +2.9732 iter: 17 08:58:52 -6.70 -4.07 -512.343531 2 1 +2.9731 iter: 18 08:59:51 -7.17 -4.40 -512.343482 2 1 +2.9732 iter: 19 09:00:50 -7.29 -4.45 -512.343684 2 1 +2.9758 iter: 20 09:01:49 -7.44 -4.48 -512.343593 2 1 +2.9748 Converged after 20 iterations. Dipole moment: (-67.131217, -49.544003, -0.384176) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.968612) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002360) 1 O ( 0.000000, 0.000000, 0.026166) 2 O ( 0.000000, 0.000000, -0.009291) 3 O ( 0.000000, 0.000000, -0.009066) 4 O ( 0.000000, 0.000000, -0.018069) 5 O ( 0.000000, 0.000000, -0.003221) 6 O ( 0.000000, 0.000000, -0.000885) 7 O ( 0.000000, 0.000000, -0.000568) 8 O ( 0.000000, 0.000000, 0.009236) 9 O ( 0.000000, 0.000000, -0.002228) 10 O ( 0.000000, 0.000000, 0.003362) 11 O ( 0.000000, 0.000000, 0.001858) 12 O ( 0.000000, 0.000000, -0.230436) 13 O ( 0.000000, 0.000000, 0.066941) 14 O ( 0.000000, 0.000000, 0.002886) 15 O ( 0.000000, 0.000000, 0.023901) 16 O ( 0.000000, 0.000000, -0.008032) 17 O ( 0.000000, 0.000000, -0.007990) 18 O ( 0.000000, 0.000000, -0.007759) 19 O ( 0.000000, 0.000000, -0.006353) 20 O ( 0.000000, 0.000000, -0.001336) 21 O ( 0.000000, 0.000000, -0.001127) 22 O ( 0.000000, 0.000000, 0.023539) 23 O ( 0.000000, 0.000000, 0.045971) 24 O ( 0.000000, 0.000000, -0.001651) 25 O ( 0.000000, 0.000000, -0.002357) 26 O ( 0.000000, 0.000000, -0.116363) 27 O ( 0.000000, 0.000000, 0.085298) 28 O ( 0.000000, 0.000000, 0.001930) 29 O ( 0.000000, 0.000000, 0.024837) 30 O ( 0.000000, 0.000000, -0.009643) 31 O ( 0.000000, 0.000000, -0.009348) 32 O ( 0.000000, 0.000000, -0.008678) 33 O ( 0.000000, 0.000000, -0.000102) 34 O ( 0.000000, 0.000000, -0.000932) 35 O ( 0.000000, 0.000000, -0.000593) 36 O ( 0.000000, 0.000000, 0.041810) 37 O ( 0.000000, 0.000000, 0.007078) 38 O ( 0.000000, 0.000000, -0.000308) 39 O ( 0.000000, 0.000000, -0.001424) 40 O ( 0.000000, 0.000000, 0.211971) 41 O ( 0.000000, 0.000000, -0.016245) 42 O ( 0.000000, 0.000000, 0.009601) 43 O ( 0.000000, 0.000000, 0.139952) 44 O ( 0.000000, 0.000000, 0.134963) 45 O ( 0.000000, 0.000000, 0.136002) 46 Ru ( 0.000000, 0.000000, -0.156768) 47 Ru ( 0.000000, 0.000000, 0.559552) 48 Ru ( 0.000000, 0.000000, -0.069724) 49 Ru ( 0.000000, 0.000000, 0.006832) 50 Ru ( 0.000000, 0.000000, 0.097053) 51 Ru ( 0.000000, 0.000000, -0.199600) 52 Ru ( 0.000000, 0.000000, 0.078097) 53 Ru ( 0.000000, 0.000000, -0.926920) 54 Ru ( 0.000000, 0.000000, -0.112036) 55 Ru ( 0.000000, 0.000000, 0.546196) 56 Ru ( 0.000000, 0.000000, -0.067483) 57 Ru ( 0.000000, 0.000000, 0.028869) 58 Ru ( 0.000000, 0.000000, 0.074612) 59 Ru ( 0.000000, 0.000000, -0.054296) 60 Ru ( 0.000000, 0.000000, -0.122184) 61 Ru ( 0.000000, 0.000000, 0.577325) 62 Ru ( 0.000000, 0.000000, -0.087580) 63 Ru ( 0.000000, 0.000000, 0.027668) 64 Ru ( 0.000000, 0.000000, -0.109625) 65 Ru ( 0.000000, 0.000000, 0.061097) 66 Ru ( 0.000000, 0.000000, -0.202382) 67 O ( 0.000000, 0.000000, -0.061296) 68 O ( 0.000000, 0.000000, 0.004784) 69 O ( 0.000000, 0.000000, 0.028453) 70 Ni ( 0.000000, 0.000000, 0.618013) 71 Ni ( 0.000000, 0.000000, 0.580615) 72 Ni ( 0.000000, 0.000000, 1.148880) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.818710 Potential: -543.514839 External: +0.000000 XC: -383.658639 Entropy (-ST): -1.619884 Local: +23.821117 -------------------------- Free energy: -513.153535 Extrapolated: -512.343593 Dipole-layer corrected work functions: 5.650901, 6.816459 eV Spin contamination: 3.145151 electrons Fermi level: -6.23368 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42502 0.29047 -6.22061 0.15579 0 338 -6.36070 0.26026 -6.18187 0.12443 0 339 -6.31513 0.23102 -6.17195 0.11680 0 340 -6.29039 0.21270 -6.13363 0.08961 1 337 -6.37945 0.27039 -6.20578 0.14357 1 338 -6.34071 0.24822 -6.16684 0.11295 1 339 -6.29255 0.21436 -6.12342 0.08309 1 340 -6.24837 0.17889 -6.09406 0.06614 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00201 0.01774 -0.37009 1 O -0.00293 0.01524 0.42709 2 O -0.47355 -0.00286 -0.66950 3 O 0.47393 -0.00603 -0.66890 4 O 0.00215 -0.09225 -0.06011 5 O -0.03652 0.02778 0.55378 6 O -0.03611 0.01233 -0.05908 7 O 0.03986 0.01212 -0.05049 8 O 0.03621 -0.00860 0.05633 9 O 0.03724 0.03750 -0.06799 10 O -0.02787 -0.01330 -0.02216 11 O -0.01369 -0.03234 -0.02559 12 O 0.05699 0.16298 0.04280 13 O 0.05248 0.03137 -0.00655 14 O 0.00252 -0.01102 -0.35723 15 O -0.00579 0.00614 0.39178 16 O -0.47319 0.00292 -0.66965 17 O 0.47546 0.00595 -0.67039 18 O -0.00967 -0.00448 -0.13733 19 O -0.00840 -0.10417 0.36590 20 O -0.04881 -0.00710 -0.04283 21 O 0.04680 -0.02156 -0.05839 22 O -0.07507 -0.11182 -0.04612 23 O 0.00601 -0.00771 -0.03913 24 O 0.00298 0.00919 -0.06235 25 O -0.03779 0.01063 -0.01633 26 O -0.01599 -0.03572 0.03266 27 O -0.02675 0.05118 -0.09351 28 O 0.00021 -0.01825 -0.34170 29 O -0.00044 -0.01113 0.43524 30 O -0.47249 0.00010 -0.67347 31 O 0.47589 0.00070 -0.67104 32 O -0.00637 0.07795 -0.01271 33 O -0.01893 0.02447 0.45384 34 O -0.01331 -0.00474 -0.04779 35 O 0.01574 0.01050 -0.05944 36 O 0.00056 0.01304 -0.01436 37 O -0.02101 0.00216 -0.05947 38 O -0.02927 0.00064 0.03384 39 O -0.00516 0.00315 0.07771 40 O 0.12407 -0.04412 -0.02880 41 O -0.08514 -0.15501 0.18956 42 O -0.04279 0.01646 -0.04199 43 O 0.00011 -0.00282 1.50449 44 O -0.00201 -0.00225 1.51845 45 O 0.00310 0.00572 1.50548 46 Ru -0.00196 0.00345 1.65609 47 Ru 0.00268 0.00480 -2.43515 48 Ru 0.00990 -0.04468 0.30334 49 Ru -0.00018 0.00343 -0.27055 50 Ru -0.01415 -0.00217 0.05100 51 Ru -0.02043 -0.03144 -0.02055 52 Ru 0.13168 0.12311 0.06297 53 Ru 0.05149 -0.01445 -0.01723 54 Ru 0.00062 -0.00030 1.65953 55 Ru -0.00363 -0.00433 -2.42932 56 Ru 0.01970 -0.00347 0.40787 57 Ru -0.00453 0.00049 -0.34603 58 Ru -0.04201 -0.00542 -0.02551 59 Ru 0.00517 -0.02921 -0.02344 60 Ru 0.00222 -0.00282 1.65226 61 Ru -0.00611 -0.00427 -2.45197 62 Ru 0.00504 0.03171 0.29667 63 Ru 0.01820 0.01702 -0.32225 64 Ru -0.02439 -0.01429 -0.02218 65 Ru -0.02163 0.03526 0.02701 66 Ru 0.06031 -0.18245 -0.09432 67 O -0.21713 0.04335 -0.01304 68 O 0.01918 0.03480 0.08797 69 O 0.07284 -0.11007 -0.06035 70 Ni -0.02036 0.03889 0.04268 71 Ni 0.02969 0.04742 0.00106 72 Ni -0.00624 0.11941 0.27129 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202170 -0.003386 20.163196 ( 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 0.012463 0.005257 23.376430 ( 0.0000, 0.0000, 0.0000) 9 O 3.188532 0.006934 22.725496 ( 0.0000, 0.0000, 0.0000) 10 O 1.227969 1.546358 21.428503 ( 0.0000, 0.0000, 0.0000) 11 O 5.157184 1.558795 21.434389 ( 0.0000, 0.0000, 0.0000) 12 O -0.001277 0.108141 25.847258 ( 0.0000, 0.0000, 0.0000) 13 O 4.431902 1.529228 24.706137 ( 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 3.197325 3.107847 20.165369 ( 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 0.005079 3.133421 23.365614 ( 0.0000, 0.0000, 0.0000) 23 O 3.158719 3.103586 22.551154 ( 0.0000, 0.0000, 0.0000) 24 O 1.237934 4.655878 21.384801 ( 0.0000, 0.0000, 0.0000) 25 O 5.143921 4.659033 21.412554 ( 0.0000, 0.0000, 0.0000) 26 O 0.049253 3.120383 25.770083 ( 0.0000, 0.0000, 0.0000) 27 O 4.228754 4.690054 24.638913 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194036 6.219741 20.164751 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.064076 6.145947 23.312303 ( 0.0000, 0.0000, 0.0000) 37 O 3.173168 6.199198 22.720037 ( 0.0000, 0.0000, 0.0000) 38 O 1.242421 7.776334 21.415951 ( 0.0000, 0.0000, 0.0000) 39 O 5.134226 7.760450 21.428124 ( 0.0000, 0.0000, 0.0000) 40 O 0.120122 6.128131 25.683961 ( 0.0000, 0.0000, 0.0000) 41 O 4.461144 7.750915 24.610327 ( 0.0000, 0.0000, 0.0000) 42 O 2.010492 7.795611 24.577359 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.007647 -0.009892 21.457742 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191558 1.518066 21.430259 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.215967 0.027474 24.920780 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.018150 1.561074 24.777832 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.005193 3.115107 21.439588 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183837 4.694809 21.431218 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.012427 6.211587 21.441150 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.178258 7.770630 21.473521 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.236249 6.287729 24.943634 ( 0.0000, 0.0000, 0.0000) 67 O 3.039698 6.158005 26.608876 ( 0.0000, 0.0000, 0.0000) 68 O 3.199078 -0.095367 26.602347 ( 0.0000, 0.0000, 0.0000) 69 O 2.009259 1.573955 24.742018 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.048833 7.695610 24.588290 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.124566 4.682688 24.553967 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.227578 3.083331 24.443015 ( 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 09:04:02 -2.17 +inf -512.511745 3 1 +3.0533 iter: 2 09:05:01 -2.16 -2.48 -529.749680 3 1 +2.8904 iter: 3 09:06:00 -2.24 -1.52 -512.298848 4 1 +2.5657 iter: 4 09:06:59 -2.90 -2.55 -512.319473 3 1 +2.8733 iter: 5 09:07:57 -3.27 -3.12 -512.349409 3 1 +2.9171 iter: 6 09:08:56 -3.68 -3.18 -512.358043 3 1 +2.9972 iter: 7 09:09:55 -4.19 -3.36 -512.362980 3 1 +3.0101 iter: 8 09:10:53 -4.58 -3.30 -512.359180 2 1 +3.0161 iter: 9 09:11:52 -5.04 -3.48 -512.360977 2 1 +3.0151 iter: 10 09:12:50 -5.10 -3.51 -512.358625 2 1 +3.0106 iter: 11 09:13:49 -5.08 -3.57 -512.359606 3 1 +3.0232 iter: 12 09:14:47 -5.15 -3.74 -512.359632 3 1 +3.0168 iter: 13 09:15:46 -5.78 -3.98 -512.360353 2 1 +3.0234 iter: 14 09:16:44 -6.28 -3.98 -512.359851 2 1 +3.0214 iter: 15 09:17:43 -6.32 -4.06 -512.359133 2 1 +3.0227 iter: 16 09:18:42 -6.39 -3.82 -512.359847 2 1 +3.0217 iter: 17 09:19:40 -6.98 -4.20 -512.359438 2 1 +3.0213 iter: 18 09:20:39 -6.86 -4.11 -512.359857 2 1 +3.0252 iter: 19 09:21:38 -6.87 -4.32 -512.359981 2 1 +3.0265 iter: 20 09:22:37 -6.92 -4.38 -512.359981 2 1 +3.0278 iter: 21 09:23:35 -7.13 -4.47 -512.360058 2 1 +3.0282 iter: 22 09:24:33 -6.90 -4.49 -512.360108 2 1 +3.0322 iter: 23 09:25:32 -6.79 -4.49 -512.360923 2 1 +3.0338 iter: 24 09:26:31 -6.94 -4.09 -512.360324 2 1 +3.0339 iter: 25 09:27:29 -7.43 -4.61 -512.360344 2 1 +3.0337 Converged after 25 iterations. Dipole moment: (-67.456735, -49.231001, -0.382962) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.025222) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002406) 1 O ( 0.000000, 0.000000, 0.026164) 2 O ( 0.000000, 0.000000, -0.009180) 3 O ( 0.000000, 0.000000, -0.008968) 4 O ( 0.000000, 0.000000, -0.017882) 5 O ( 0.000000, 0.000000, -0.003201) 6 O ( 0.000000, 0.000000, -0.000845) 7 O ( 0.000000, 0.000000, -0.000505) 8 O ( 0.000000, 0.000000, 0.009538) 9 O ( 0.000000, 0.000000, -0.001733) 10 O ( 0.000000, 0.000000, 0.003492) 11 O ( 0.000000, 0.000000, 0.001903) 12 O ( 0.000000, 0.000000, -0.229863) 13 O ( 0.000000, 0.000000, 0.067190) 14 O ( 0.000000, 0.000000, 0.002798) 15 O ( 0.000000, 0.000000, 0.024128) 16 O ( 0.000000, 0.000000, -0.007943) 17 O ( 0.000000, 0.000000, -0.007908) 18 O ( 0.000000, 0.000000, -0.007625) 19 O ( 0.000000, 0.000000, -0.006483) 20 O ( 0.000000, 0.000000, -0.001276) 21 O ( 0.000000, 0.000000, -0.001081) 22 O ( 0.000000, 0.000000, 0.023718) 23 O ( 0.000000, 0.000000, 0.045849) 24 O ( 0.000000, 0.000000, -0.001591) 25 O ( 0.000000, 0.000000, -0.002249) 26 O ( 0.000000, 0.000000, -0.113441) 27 O ( 0.000000, 0.000000, 0.084881) 28 O ( 0.000000, 0.000000, 0.001937) 29 O ( 0.000000, 0.000000, 0.024824) 30 O ( 0.000000, 0.000000, -0.009584) 31 O ( 0.000000, 0.000000, -0.009278) 32 O ( 0.000000, 0.000000, -0.008550) 33 O ( 0.000000, 0.000000, 0.000093) 34 O ( 0.000000, 0.000000, -0.000892) 35 O ( 0.000000, 0.000000, -0.000575) 36 O ( 0.000000, 0.000000, 0.043306) 37 O ( 0.000000, 0.000000, 0.008267) 38 O ( 0.000000, 0.000000, -0.000308) 39 O ( 0.000000, 0.000000, -0.001399) 40 O ( 0.000000, 0.000000, 0.213275) 41 O ( 0.000000, 0.000000, -0.014357) 42 O ( 0.000000, 0.000000, 0.009944) 43 O ( 0.000000, 0.000000, 0.139472) 44 O ( 0.000000, 0.000000, 0.134833) 45 O ( 0.000000, 0.000000, 0.135556) 46 Ru ( 0.000000, 0.000000, -0.155998) 47 Ru ( 0.000000, 0.000000, 0.559609) 48 Ru ( 0.000000, 0.000000, -0.068478) 49 Ru ( 0.000000, 0.000000, 0.005963) 50 Ru ( 0.000000, 0.000000, 0.096836) 51 Ru ( 0.000000, 0.000000, -0.201819) 52 Ru ( 0.000000, 0.000000, 0.077301) 53 Ru ( 0.000000, 0.000000, -0.922209) 54 Ru ( 0.000000, 0.000000, -0.111436) 55 Ru ( 0.000000, 0.000000, 0.546969) 56 Ru ( 0.000000, 0.000000, -0.065191) 57 Ru ( 0.000000, 0.000000, 0.027848) 58 Ru ( 0.000000, 0.000000, 0.076278) 59 Ru ( 0.000000, 0.000000, -0.048113) 60 Ru ( 0.000000, 0.000000, -0.121959) 61 Ru ( 0.000000, 0.000000, 0.574234) 62 Ru ( 0.000000, 0.000000, -0.087233) 63 Ru ( 0.000000, 0.000000, 0.028923) 64 Ru ( 0.000000, 0.000000, -0.112945) 65 Ru ( 0.000000, 0.000000, 0.060044) 66 Ru ( 0.000000, 0.000000, -0.202653) 67 O ( 0.000000, 0.000000, -0.064235) 68 O ( 0.000000, 0.000000, 0.003876) 69 O ( 0.000000, 0.000000, 0.028376) 70 Ni ( 0.000000, 0.000000, 0.646842) 71 Ni ( 0.000000, 0.000000, 0.585024) 72 Ni ( 0.000000, 0.000000, 1.153893) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.244670 Potential: -543.065606 External: +0.000000 XC: -383.564118 Entropy (-ST): -1.618407 Local: +23.833912 -------------------------- Free energy: -513.169548 Extrapolated: -512.360344 Dipole-layer corrected work functions: 5.651394, 6.813267 eV Spin contamination: 3.134384 electrons Fermi level: -6.23233 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42355 0.29042 -6.21834 0.15502 0 338 -6.36352 0.26261 -6.18000 0.12403 0 339 -6.31500 0.23189 -6.16940 0.11589 0 340 -6.29151 0.21459 -6.13204 0.08946 1 337 -6.37960 0.27115 -6.20355 0.14285 1 338 -6.34197 0.24986 -6.16533 0.11283 1 339 -6.29504 0.21727 -6.12024 0.08195 1 340 -6.24782 0.17955 -6.09136 0.06543 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00249 0.01935 -0.36869 1 O -0.00350 0.01833 0.41990 2 O -0.47341 -0.00275 -0.67063 3 O 0.47392 -0.00591 -0.67016 4 O -0.01242 -0.01129 -0.03315 5 O -0.04290 0.02100 0.57295 6 O -0.03492 0.00617 -0.05909 7 O 0.03841 0.00606 -0.05078 8 O -0.01657 -0.02115 0.00868 9 O 0.04638 0.01227 -0.06507 10 O -0.01845 -0.01252 -0.04030 11 O -0.02411 -0.04301 -0.05069 12 O 0.05163 0.12406 0.04320 13 O 0.07782 -0.01851 0.02156 14 O 0.00218 -0.01238 -0.35715 15 O -0.00617 0.00531 0.38106 16 O -0.47295 0.00289 -0.67093 17 O 0.47530 0.00614 -0.67170 18 O -0.01188 -0.01188 -0.03916 19 O -0.01188 -0.10357 0.35737 20 O -0.04705 -0.00001 -0.04350 21 O 0.04397 -0.01480 -0.06011 22 O -0.03199 -0.05912 0.00407 23 O 0.02922 0.03256 0.08485 24 O -0.00449 0.00447 -0.04556 25 O -0.02558 0.00409 -0.03301 26 O 0.00226 -0.01634 0.03272 27 O -0.16227 0.04514 -0.04234 28 O 0.00017 -0.01789 -0.34260 29 O -0.00052 -0.01297 0.43245 30 O -0.47194 -0.00008 -0.67460 31 O 0.47562 0.00048 -0.67221 32 O -0.00476 0.01137 -0.00486 33 O -0.02546 0.03035 0.44879 34 O -0.00824 -0.00640 -0.05876 35 O 0.01030 0.00882 -0.07050 36 O 0.01336 -0.00990 0.00647 37 O -0.05556 -0.06405 -0.05083 38 O -0.01103 0.00975 0.01389 39 O -0.01682 0.03816 0.08132 40 O 0.12583 -0.02978 -0.04147 41 O -0.09093 -0.14518 0.13880 42 O -0.01465 -0.02283 -0.03716 43 O 0.00028 -0.00437 1.50568 44 O -0.00203 -0.00187 1.51808 45 O 0.00289 0.00706 1.50614 46 Ru -0.00207 0.00425 1.65494 47 Ru 0.00263 0.00634 -2.44011 48 Ru 0.01227 -0.07266 0.27782 49 Ru 0.00100 -0.00175 -0.27140 50 Ru 0.00015 -0.00030 0.03628 51 Ru -0.02099 -0.00905 0.07439 52 Ru -0.01524 0.14780 0.07421 53 Ru 0.02572 -0.01842 -0.01307 54 Ru 0.00033 -0.00047 1.65826 55 Ru -0.00367 -0.00712 -2.43403 56 Ru 0.02027 0.00393 0.34908 57 Ru -0.00010 -0.00069 -0.35147 58 Ru -0.03976 -0.02322 -0.02898 59 Ru 0.01606 -0.05700 0.00185 60 Ru 0.00186 -0.00338 1.65122 61 Ru -0.00626 -0.00326 -2.45420 62 Ru 0.00489 0.05091 0.29181 63 Ru 0.02179 0.02296 -0.31432 64 Ru -0.01885 -0.01277 -0.02883 65 Ru -0.02451 0.03786 -0.01235 66 Ru 0.20986 -0.09257 -0.05055 67 O -0.15307 -0.01335 -0.09412 68 O 0.02948 0.05298 0.06002 69 O 0.07130 -0.09108 -0.04548 70 Ni -0.03889 0.05345 0.05180 71 Ni 0.02654 0.05059 -0.00466 72 Ni 0.04899 0.11751 0.11836 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202053 -0.006541 20.161584 ( 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 0.013555 0.005091 23.378202 ( 0.0000, 0.0000, 0.0000) 9 O 3.189766 0.008128 22.723681 ( 0.0000, 0.0000, 0.0000) 10 O 1.226894 1.545784 21.427819 ( 0.0000, 0.0000, 0.0000) 11 O 5.156435 1.557655 21.433616 ( 0.0000, 0.0000, 0.0000) 12 O 0.001157 0.114264 25.849553 ( 0.0000, 0.0000, 0.0000) 13 O 4.433950 1.531483 24.705584 ( 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 3.196984 3.107943 20.160789 ( 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 0.001686 3.129761 23.363871 ( 0.0000, 0.0000, 0.0000) 23 O 3.159449 3.102008 22.550173 ( 0.0000, 0.0000, 0.0000) 24 O 1.237808 4.656255 21.381989 ( 0.0000, 0.0000, 0.0000) 25 O 5.142343 4.659408 21.412056 ( 0.0000, 0.0000, 0.0000) 26 O 0.048835 3.119699 25.770597 ( 0.0000, 0.0000, 0.0000) 27 O 4.231170 4.691085 24.634722 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193794 6.222354 20.164661 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.064317 6.146389 23.310999 ( 0.0000, 0.0000, 0.0000) 37 O 3.172526 6.199769 22.718442 ( 0.0000, 0.0000, 0.0000) 38 O 1.241425 7.776344 21.417194 ( 0.0000, 0.0000, 0.0000) 39 O 5.133676 7.760443 21.431331 ( 0.0000, 0.0000, 0.0000) 40 O 0.125172 6.126626 25.683150 ( 0.0000, 0.0000, 0.0000) 41 O 4.459306 7.746058 24.618028 ( 0.0000, 0.0000, 0.0000) 42 O 2.010747 7.797956 24.576365 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.008164 -0.009936 21.459988 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190677 1.517244 21.428312 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.220240 0.028138 24.924742 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.020792 1.561841 24.777209 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.006757 3.114821 21.438785 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183589 4.693898 21.428631 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.013402 6.211059 21.440856 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.177274 7.771533 21.474621 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.233755 6.283406 24.941774 ( 0.0000, 0.0000, 0.0000) 67 O 3.031586 6.159853 26.606588 ( 0.0000, 0.0000, 0.0000) 68 O 3.199898 -0.094792 26.606022 ( 0.0000, 0.0000, 0.0000) 69 O 2.012478 1.570957 24.738929 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.048897 7.696145 24.590115 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.123465 4.682945 24.553347 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.225808 3.086864 24.451522 ( 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 09:29:43 -2.74 +inf -512.513685 3 1 +3.0408 iter: 2 09:30:42 -2.26 -2.49 -529.144710 3 1 +2.9733 iter: 3 09:31:40 -2.29 -1.52 -512.256805 4 1 +2.6733 iter: 4 09:32:39 -2.94 -2.67 -512.326095 3 1 +2.9313 iter: 5 09:33:40 -3.31 -3.27 -512.357163 3 1 +2.9675 iter: 6 09:34:45 -3.73 -3.30 -512.365595 3 1 +3.0395 iter: 7 09:35:43 -4.23 -3.47 -512.369504 3 1 +3.0521 iter: 8 09:36:42 -4.71 -3.51 -512.368523 2 1 +3.0589 iter: 9 09:37:40 -5.13 -3.67 -512.368615 2 1 +3.0606 iter: 10 09:38:39 -5.41 -3.73 -512.367698 2 1 +3.0579 iter: 11 09:39:38 -5.94 -3.84 -512.368059 2 1 +3.0584 iter: 12 09:40:36 -5.85 -3.91 -512.367160 3 1 +3.0525 iter: 13 09:41:35 -5.79 -3.92 -512.367887 3 1 +3.0686 iter: 14 09:42:33 -5.86 -3.70 -512.368929 2 1 +3.0659 iter: 15 09:43:31 -6.45 -3.93 -512.368597 2 1 +3.0650 iter: 16 09:44:30 -6.64 -3.96 -512.368685 2 1 +3.0647 iter: 17 09:45:29 -6.78 -3.91 -512.367705 2 1 +3.0621 iter: 18 09:46:27 -7.19 -4.23 -512.367896 2 1 +3.0630 iter: 19 09:47:26 -7.08 -4.29 -512.367858 2 1 +3.0619 iter: 20 09:48:25 -6.74 -4.26 -512.367859 2 1 +3.0667 iter: 21 09:49:23 -6.78 -4.39 -512.368045 2 1 +3.0677 iter: 22 09:50:22 -7.24 -4.58 -512.367844 2 1 +3.0679 iter: 23 09:51:20 -7.60 -4.40 -512.368034 2 1 +3.0681 Converged after 23 iterations. Dipole moment: (-67.539249, -49.307421, -0.380306) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.060933) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002464) 1 O ( 0.000000, 0.000000, 0.026141) 2 O ( 0.000000, 0.000000, -0.009116) 3 O ( 0.000000, 0.000000, -0.008910) 4 O ( 0.000000, 0.000000, -0.017781) 5 O ( 0.000000, 0.000000, -0.003221) 6 O ( 0.000000, 0.000000, -0.000814) 7 O ( 0.000000, 0.000000, -0.000466) 8 O ( 0.000000, 0.000000, 0.009882) 9 O ( 0.000000, 0.000000, -0.001405) 10 O ( 0.000000, 0.000000, 0.003519) 11 O ( 0.000000, 0.000000, 0.001940) 12 O ( 0.000000, 0.000000, -0.229124) 13 O ( 0.000000, 0.000000, 0.067168) 14 O ( 0.000000, 0.000000, 0.002777) 15 O ( 0.000000, 0.000000, 0.024215) 16 O ( 0.000000, 0.000000, -0.007896) 17 O ( 0.000000, 0.000000, -0.007864) 18 O ( 0.000000, 0.000000, -0.007532) 19 O ( 0.000000, 0.000000, -0.006582) 20 O ( 0.000000, 0.000000, -0.001248) 21 O ( 0.000000, 0.000000, -0.001061) 22 O ( 0.000000, 0.000000, 0.023761) 23 O ( 0.000000, 0.000000, 0.046246) 24 O ( 0.000000, 0.000000, -0.001562) 25 O ( 0.000000, 0.000000, -0.002197) 26 O ( 0.000000, 0.000000, -0.112698) 27 O ( 0.000000, 0.000000, 0.083823) 28 O ( 0.000000, 0.000000, 0.001926) 29 O ( 0.000000, 0.000000, 0.024796) 30 O ( 0.000000, 0.000000, -0.009530) 31 O ( 0.000000, 0.000000, -0.009221) 32 O ( 0.000000, 0.000000, -0.008378) 33 O ( 0.000000, 0.000000, 0.000117) 34 O ( 0.000000, 0.000000, -0.000864) 35 O ( 0.000000, 0.000000, -0.000560) 36 O ( 0.000000, 0.000000, 0.044417) 37 O ( 0.000000, 0.000000, 0.008753) 38 O ( 0.000000, 0.000000, -0.000318) 39 O ( 0.000000, 0.000000, -0.001345) 40 O ( 0.000000, 0.000000, 0.216125) 41 O ( 0.000000, 0.000000, -0.013567) 42 O ( 0.000000, 0.000000, 0.010026) 43 O ( 0.000000, 0.000000, 0.139122) 44 O ( 0.000000, 0.000000, 0.134742) 45 O ( 0.000000, 0.000000, 0.135148) 46 Ru ( 0.000000, 0.000000, -0.155073) 47 Ru ( 0.000000, 0.000000, 0.559612) 48 Ru ( 0.000000, 0.000000, -0.067958) 49 Ru ( 0.000000, 0.000000, 0.005342) 50 Ru ( 0.000000, 0.000000, 0.097132) 51 Ru ( 0.000000, 0.000000, -0.201814) 52 Ru ( 0.000000, 0.000000, 0.075582) 53 Ru ( 0.000000, 0.000000, -0.919493) 54 Ru ( 0.000000, 0.000000, -0.111038) 55 Ru ( 0.000000, 0.000000, 0.547041) 56 Ru ( 0.000000, 0.000000, -0.063907) 57 Ru ( 0.000000, 0.000000, 0.027076) 58 Ru ( 0.000000, 0.000000, 0.076730) 59 Ru ( 0.000000, 0.000000, -0.042524) 60 Ru ( 0.000000, 0.000000, -0.121481) 61 Ru ( 0.000000, 0.000000, 0.571690) 62 Ru ( 0.000000, 0.000000, -0.087519) 63 Ru ( 0.000000, 0.000000, 0.029618) 64 Ru ( 0.000000, 0.000000, -0.114580) 65 Ru ( 0.000000, 0.000000, 0.059124) 66 Ru ( 0.000000, 0.000000, -0.201293) 67 O ( 0.000000, 0.000000, -0.064550) 68 O ( 0.000000, 0.000000, 0.002477) 69 O ( 0.000000, 0.000000, 0.028568) 70 Ni ( 0.000000, 0.000000, 0.663775) 71 Ni ( 0.000000, 0.000000, 0.588416) 72 Ni ( 0.000000, 0.000000, 1.155498) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.164938 Potential: -543.011760 External: +0.000000 XC: -383.545175 Entropy (-ST): -1.618807 Local: +23.833367 -------------------------- Free energy: -513.177438 Extrapolated: -512.368034 Dipole-layer corrected work functions: 5.651604, 6.805418 eV Spin contamination: 3.123332 electrons Fermi level: -6.22851 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.41926 0.29024 -6.21470 0.15518 0 338 -6.36149 0.26360 -6.17567 0.12363 0 339 -6.31192 0.23241 -6.16453 0.11510 0 340 -6.28863 0.21531 -6.12805 0.08934 1 337 -6.37644 0.27149 -6.19890 0.14217 1 338 -6.34028 0.25119 -6.16145 0.11278 1 339 -6.29371 0.21916 -6.11507 0.08112 1 340 -6.24361 0.17922 -6.08653 0.06490 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00283 0.02015 -0.36825 1 O -0.00383 0.01889 0.41685 2 O -0.47450 -0.00259 -0.66989 3 O 0.47504 -0.00570 -0.66952 4 O -0.01809 0.03350 -0.00695 5 O -0.04616 0.01544 0.58141 6 O -0.03499 0.00298 -0.06068 7 O 0.03873 0.00259 -0.05282 8 O -0.04528 -0.02385 -0.00464 9 O 0.04748 -0.01149 -0.04723 10 O -0.01007 -0.01103 -0.04673 11 O -0.03227 -0.04747 -0.06355 12 O 0.04738 0.10618 0.06212 13 O 0.06071 -0.04092 0.03941 14 O 0.00183 -0.01317 -0.35604 15 O -0.00615 0.00529 0.37635 16 O -0.47387 0.00288 -0.67023 17 O 0.47634 0.00619 -0.67107 18 O -0.00925 -0.02260 0.04981 19 O -0.01683 -0.10414 0.35051 20 O -0.04745 0.00444 -0.04500 21 O 0.04428 -0.01019 -0.06414 22 O 0.00308 -0.02316 0.01176 23 O 0.01442 0.05052 0.12025 24 O -0.01535 -0.00519 -0.02909 25 O -0.01309 -0.00184 -0.03970 26 O 0.01944 0.00398 0.01769 27 O -0.17186 0.03805 -0.01712 28 O -0.00006 -0.01757 -0.34223 29 O -0.00045 -0.01374 0.42941 30 O -0.47260 -0.00027 -0.67373 31 O 0.47641 0.00024 -0.67141 32 O -0.00383 -0.02137 0.00452 33 O -0.03134 0.03655 0.44532 34 O -0.00533 -0.00803 -0.06603 35 O 0.00754 0.00705 -0.07875 36 O 0.01759 -0.01629 0.01336 37 O -0.06180 -0.07768 -0.04290 38 O -0.00530 0.01166 0.00104 39 O -0.02600 0.04385 0.07834 40 O 0.12375 -0.02332 -0.03063 41 O -0.04614 -0.08676 0.12928 42 O 0.01456 -0.02631 -0.02360 43 O 0.00031 -0.00493 1.50589 44 O -0.00201 -0.00164 1.51744 45 O 0.00287 0.00738 1.50576 46 Ru -0.00214 0.00462 1.66003 47 Ru 0.00267 0.00687 -2.44387 48 Ru 0.01387 -0.07962 0.26423 49 Ru 0.00133 -0.00482 -0.27297 50 Ru -0.00527 -0.00693 0.00713 51 Ru -0.01771 0.00436 0.08720 52 Ru -0.07616 0.10543 0.04213 53 Ru 0.00861 -0.00258 -0.01745 54 Ru 0.00021 -0.00065 1.66304 55 Ru -0.00396 -0.00759 -2.43664 56 Ru 0.02045 0.00408 0.31359 57 Ru 0.00194 -0.00097 -0.35758 58 Ru -0.02423 -0.01651 -0.02980 59 Ru 0.00300 -0.05340 0.02372 60 Ru 0.00167 -0.00351 1.65606 61 Ru -0.00629 -0.00320 -2.45521 62 Ru 0.00523 0.05784 0.29129 63 Ru 0.02288 0.02598 -0.31187 64 Ru -0.01241 -0.00826 -0.02588 65 Ru -0.01962 0.02408 -0.03460 66 Ru 0.19567 -0.02939 -0.06184 67 O -0.17165 -0.04401 -0.09697 68 O 0.03603 0.05829 0.06597 69 O 0.07675 -0.04113 -0.03478 70 Ni -0.03203 0.03697 0.05185 71 Ni 0.03275 0.02640 -0.01421 72 Ni 0.05376 0.07970 0.01333 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O ORu ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201511 -0.010898 20.159087 ( 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 0.014445 0.004278 23.381261 ( 0.0000, 0.0000, 0.0000) 9 O 3.192615 0.009658 22.720133 ( 0.0000, 0.0000, 0.0000) 10 O 1.224793 1.544565 21.425907 ( 0.0000, 0.0000, 0.0000) 11 O 5.154525 1.554904 21.431234 ( 0.0000, 0.0000, 0.0000) 12 O 0.006224 0.126897 25.855405 ( 0.0000, 0.0000, 0.0000) 13 O 4.438555 1.534227 24.706060 ( 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 3.196290 3.107646 20.155070 ( 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 -0.003640 3.124039 23.361196 ( 0.0000, 0.0000, 0.0000) 23 O 3.160309 3.100283 22.548960 ( 0.0000, 0.0000, 0.0000) 24 O 1.237061 4.656739 21.376525 ( 0.0000, 0.0000, 0.0000) 25 O 5.139504 4.660045 21.410491 ( 0.0000, 0.0000, 0.0000) 26 O 0.049337 3.119905 25.771059 ( 0.0000, 0.0000, 0.0000) 27 O 4.230799 4.693248 24.628171 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193286 6.226118 20.164592 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.065869 6.146012 23.309094 ( 0.0000, 0.0000, 0.0000) 37 O 3.170052 6.199141 22.716062 ( 0.0000, 0.0000, 0.0000) 38 O 1.239637 7.776512 21.419251 ( 0.0000, 0.0000, 0.0000) 39 O 5.131953 7.760959 21.438443 ( 0.0000, 0.0000, 0.0000) 40 O 0.137487 6.122717 25.681159 ( 0.0000, 0.0000, 0.0000) 41 O 4.456767 7.737346 24.633925 ( 0.0000, 0.0000, 0.0000) 42 O 2.012387 7.802407 24.574471 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.009350 -0.010310 21.463802 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188829 1.515703 21.426027 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.225804 0.030766 24.932720 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.025606 1.563607 24.776162 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.009688 3.114237 21.436904 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.182801 4.692003 21.424514 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.015351 6.210024 21.439947 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.175090 7.773147 21.475968 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.232310 6.277454 24.937518 ( 0.0000, 0.0000, 0.0000) 67 O 3.012562 6.161435 26.600932 ( 0.0000, 0.0000, 0.0000) 68 O 3.202039 -0.093372 26.614318 ( 0.0000, 0.0000, 0.0000) 69 O 2.019786 1.566169 24.733999 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.049288 7.696925 24.594331 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.122321 4.683122 24.551572 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.223875 3.092955 24.460138 ( 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 09:53:33 -2.29 +inf -512.518245 3 1 +3.0695 iter: 2 09:54:32 -2.32 -2.55 -526.344738 3 1 +2.1963 iter: 3 09:55:31 -2.37 -1.52 -512.262624 3 1 +3.0832 iter: 4 09:56:29 -3.07 -2.91 -512.376135 3 1 +3.0631 iter: 5 09:57:28 -3.52 -2.97 -512.377014 3 1 +3.1159 iter: 6 09:58:27 -3.87 -3.15 -512.377371 3 1 +3.0979 iter: 7 09:59:26 -4.24 -3.35 -512.379622 3 1 +3.1187 iter: 8 10:00:24 -4.73 -3.45 -512.378794 3 1 +3.1124 iter: 9 10:01:23 -5.01 -3.56 -512.379425 2 1 +3.1123 iter: 10 10:02:21 -5.22 -3.54 -512.379691 2 1 +3.1130 iter: 11 10:03:20 -5.19 -3.22 -512.379895 2 1 +3.1092 iter: 12 10:04:19 -5.48 -3.59 -512.377509 2 1 +3.1052 iter: 13 10:05:17 -5.37 -3.82 -512.380225 3 1 +3.1291 iter: 14 10:06:16 -5.60 -3.74 -512.379689 3 1 +3.1200 iter: 15 10:07:15 -5.81 -3.68 -512.378082 2 1 +3.1153 iter: 16 10:08:14 -6.10 -4.09 -512.378359 2 1 +3.1174 iter: 17 10:09:12 -6.35 -4.19 -512.377747 2 1 +3.1182 iter: 18 10:10:10 -6.43 -3.88 -512.378526 2 1 +3.1188 iter: 19 10:11:09 -6.78 -4.27 -512.378507 2 1 +3.1217 iter: 20 10:12:08 -7.37 -4.36 -512.378493 2 1 +3.1212 iter: 21 10:13:06 -7.61 -4.34 -512.378566 2 1 +3.1222 Converged after 21 iterations. Dipole moment: (-67.769907, -49.537325, -0.377558) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.111994) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002527) 1 O ( 0.000000, 0.000000, 0.026079) 2 O ( 0.000000, 0.000000, -0.009098) 3 O ( 0.000000, 0.000000, -0.008898) 4 O ( 0.000000, 0.000000, -0.017537) 5 O ( 0.000000, 0.000000, -0.003132) 6 O ( 0.000000, 0.000000, -0.000778) 7 O ( 0.000000, 0.000000, -0.000429) 8 O ( 0.000000, 0.000000, 0.010334) 9 O ( 0.000000, 0.000000, -0.000990) 10 O ( 0.000000, 0.000000, 0.003530) 11 O ( 0.000000, 0.000000, 0.001955) 12 O ( 0.000000, 0.000000, -0.228328) 13 O ( 0.000000, 0.000000, 0.067023) 14 O ( 0.000000, 0.000000, 0.002724) 15 O ( 0.000000, 0.000000, 0.024268) 16 O ( 0.000000, 0.000000, -0.007908) 17 O ( 0.000000, 0.000000, -0.007874) 18 O ( 0.000000, 0.000000, -0.007334) 19 O ( 0.000000, 0.000000, -0.006692) 20 O ( 0.000000, 0.000000, -0.001223) 21 O ( 0.000000, 0.000000, -0.001044) 22 O ( 0.000000, 0.000000, 0.023777) 23 O ( 0.000000, 0.000000, 0.047139) 24 O ( 0.000000, 0.000000, -0.001614) 25 O ( 0.000000, 0.000000, -0.002186) 26 O ( 0.000000, 0.000000, -0.112674) 27 O ( 0.000000, 0.000000, 0.081929) 28 O ( 0.000000, 0.000000, 0.001865) 29 O ( 0.000000, 0.000000, 0.024731) 30 O ( 0.000000, 0.000000, -0.009528) 31 O ( 0.000000, 0.000000, -0.009214) 32 O ( 0.000000, 0.000000, -0.008041) 33 O ( 0.000000, 0.000000, 0.000125) 34 O ( 0.000000, 0.000000, -0.000839) 35 O ( 0.000000, 0.000000, -0.000552) 36 O ( 0.000000, 0.000000, 0.046273) 37 O ( 0.000000, 0.000000, 0.009098) 38 O ( 0.000000, 0.000000, -0.000296) 39 O ( 0.000000, 0.000000, -0.001196) 40 O ( 0.000000, 0.000000, 0.219158) 41 O ( 0.000000, 0.000000, -0.012373) 42 O ( 0.000000, 0.000000, 0.010032) 43 O ( 0.000000, 0.000000, 0.139121) 44 O ( 0.000000, 0.000000, 0.134981) 45 O ( 0.000000, 0.000000, 0.135065) 46 Ru ( 0.000000, 0.000000, -0.155069) 47 Ru ( 0.000000, 0.000000, 0.561894) 48 Ru ( 0.000000, 0.000000, -0.068044) 49 Ru ( 0.000000, 0.000000, 0.005141) 50 Ru ( 0.000000, 0.000000, 0.098568) 51 Ru ( 0.000000, 0.000000, -0.199261) 52 Ru ( 0.000000, 0.000000, 0.072704) 53 Ru ( 0.000000, 0.000000, -0.914654) 54 Ru ( 0.000000, 0.000000, -0.111609) 55 Ru ( 0.000000, 0.000000, 0.548933) 56 Ru ( 0.000000, 0.000000, -0.063197) 57 Ru ( 0.000000, 0.000000, 0.026566) 58 Ru ( 0.000000, 0.000000, 0.076217) 59 Ru ( 0.000000, 0.000000, -0.035306) 60 Ru ( 0.000000, 0.000000, -0.121986) 61 Ru ( 0.000000, 0.000000, 0.571191) 62 Ru ( 0.000000, 0.000000, -0.088505) 63 Ru ( 0.000000, 0.000000, 0.030471) 64 Ru ( 0.000000, 0.000000, -0.115049) 65 Ru ( 0.000000, 0.000000, 0.057686) 66 Ru ( 0.000000, 0.000000, -0.193635) 67 O ( 0.000000, 0.000000, -0.062606) 68 O ( 0.000000, 0.000000, 0.000873) 69 O ( 0.000000, 0.000000, 0.029062) 70 Ni ( 0.000000, 0.000000, 0.679806) 71 Ni ( 0.000000, 0.000000, 0.590083) 72 Ni ( 0.000000, 0.000000, 1.154608) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.399640 Potential: -543.241211 External: +0.000000 XC: -383.561872 Entropy (-ST): -1.618808 Local: +23.834281 -------------------------- Free energy: -513.187970 Extrapolated: -512.378566 Dipole-layer corrected work functions: 5.651107, 6.796585 eV Spin contamination: 3.097999 electrons Fermi level: -6.22385 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.41279 0.28956 -6.21032 0.15541 0 338 -6.35856 0.26455 -6.17064 0.12334 0 339 -6.30826 0.23311 -6.15879 0.11429 0 340 -6.28461 0.21580 -6.12292 0.08904 1 337 -6.37262 0.27191 -6.19226 0.14056 1 338 -6.33867 0.25307 -6.15624 0.11238 1 339 -6.29255 0.22177 -6.10953 0.08058 1 340 -6.23983 0.17996 -6.08100 0.06445 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00353 0.02126 -0.36928 1 O -0.00419 0.01976 0.41393 2 O -0.47520 -0.00241 -0.66988 3 O 0.47573 -0.00547 -0.66960 4 O -0.02395 0.07729 0.03097 5 O -0.05179 0.00270 0.59900 6 O -0.03323 -0.00041 -0.06211 7 O 0.03726 -0.00093 -0.05487 8 O -0.07281 -0.01302 -0.01149 9 O 0.04013 -0.03961 -0.00083 10 O 0.00323 -0.00408 -0.04200 11 O -0.03749 -0.04490 -0.07167 12 O 0.04224 0.03839 0.09446 13 O 0.02093 -0.06201 0.06171 14 O 0.00142 -0.01482 -0.35568 15 O -0.00607 0.00494 0.36966 16 O -0.47412 0.00290 -0.67025 17 O 0.47686 0.00631 -0.67121 18 O -0.00368 -0.03501 0.16258 19 O -0.02566 -0.10555 0.33515 20 O -0.04733 0.00969 -0.04391 21 O 0.04363 -0.00468 -0.06702 22 O 0.05442 0.01235 0.01470 23 O -0.00511 0.06318 0.14018 24 O -0.03143 -0.02590 -0.00123 25 O -0.00167 -0.01520 -0.04665 26 O 0.04160 0.03073 -0.00609 27 O -0.10661 0.01339 0.01912 28 O -0.00041 -0.01701 -0.34349 29 O -0.00030 -0.01460 0.42495 30 O -0.47272 -0.00051 -0.67356 31 O 0.47681 -0.00009 -0.67132 32 O -0.00125 -0.05965 0.01986 33 O -0.04283 0.04805 0.44177 34 O -0.00051 -0.01057 -0.07343 35 O 0.00294 0.00395 -0.08840 36 O 0.01703 -0.02129 0.01429 37 O -0.05273 -0.06986 -0.03015 38 O 0.00008 0.01279 -0.01795 39 O -0.03858 0.04578 0.04373 40 O 0.04970 -0.01803 -0.04755 41 O 0.07305 0.00252 0.07597 42 O 0.03513 -0.02113 -0.00668 43 O 0.00029 -0.00560 1.51028 44 O -0.00193 -0.00149 1.52076 45 O 0.00289 0.00787 1.50938 46 Ru -0.00228 0.00506 1.66038 47 Ru 0.00283 0.00774 -2.44537 48 Ru 0.01571 -0.09087 0.24732 49 Ru 0.00230 -0.01057 -0.27054 50 Ru -0.01658 -0.01474 -0.03046 51 Ru -0.01261 0.02767 0.09715 52 Ru -0.12883 0.00678 0.03680 53 Ru -0.01450 0.02560 -0.00691 54 Ru 0.00004 -0.00095 1.66251 55 Ru -0.00464 -0.00818 -2.43593 56 Ru 0.02059 0.00402 0.27098 57 Ru 0.00565 -0.00159 -0.36269 58 Ru -0.00444 -0.01492 -0.02510 59 Ru -0.02080 -0.03639 0.04933 60 Ru 0.00133 -0.00354 1.65581 61 Ru -0.00651 -0.00325 -2.45320 62 Ru 0.00560 0.06930 0.29584 63 Ru 0.02515 0.03309 -0.30319 64 Ru -0.00732 0.01247 -0.00390 65 Ru -0.00964 -0.00805 -0.05183 66 Ru 0.09941 0.07101 -0.02172 67 O -0.12139 -0.10214 -0.10210 68 O 0.03577 0.06574 0.02851 69 O 0.05263 0.03720 -0.00199 70 Ni -0.00459 -0.00461 0.04489 71 Ni 0.04444 -0.00784 -0.01553 72 Ni 0.06193 -0.01029 -0.09839 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O ORu ORu O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200903 -0.010811 20.158750 ( 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 0.013398 0.003688 23.381997 ( 0.0000, 0.0000, 0.0000) 9 O 3.194294 0.009462 22.718817 ( 0.0000, 0.0000, 0.0000) 10 O 1.224124 1.544088 21.424499 ( 0.0000, 0.0000, 0.0000) 11 O 5.153274 1.553190 21.429144 ( 0.0000, 0.0000, 0.0000) 12 O 0.008605 0.131704 25.858945 ( 0.0000, 0.0000, 0.0000) 13 O 4.440727 1.533645 24.707572 ( 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 3.195973 3.106916 20.156167 ( 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 -0.004263 3.122515 23.360824 ( 0.0000, 0.0000, 0.0000) 23 O 3.160487 3.101125 22.550796 ( 0.0000, 0.0000, 0.0000) 24 O 1.236283 4.656468 21.374710 ( 0.0000, 0.0000, 0.0000) 25 O 5.138555 4.660008 21.409097 ( 0.0000, 0.0000, 0.0000) 26 O 0.050392 3.120697 25.771142 ( 0.0000, 0.0000, 0.0000) 27 O 4.227185 4.694269 24.626805 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.193091 6.226158 20.164824 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066884 6.145203 23.308918 ( 0.0000, 0.0000, 0.0000) 37 O 3.168075 6.197310 22.714911 ( 0.0000, 0.0000, 0.0000) 38 O 1.239092 7.776814 21.419582 ( 0.0000, 0.0000, 0.0000) 39 O 5.130682 7.762032 21.441607 ( 0.0000, 0.0000, 0.0000) 40 O 0.142751 6.120879 25.679451 ( 0.0000, 0.0000, 0.0000) 41 O 4.456991 7.734244 24.640251 ( 0.0000, 0.0000, 0.0000) 42 O 2.013412 7.803244 24.573595 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.009962 -0.010680 21.464578 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187983 1.515588 21.427504 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.225011 0.032785 24.936221 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.026847 1.564414 24.775844 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.010801 3.113687 21.435822 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.182308 4.690707 21.424241 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.016152 6.209885 21.439455 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.174133 7.773618 21.475470 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.235165 6.276934 24.935843 ( 0.0000, 0.0000, 0.0000) 67 O 3.004173 6.159821 26.597138 ( 0.0000, 0.0000, 0.0000) 68 O 3.203379 -0.091723 26.617417 ( 0.0000, 0.0000, 0.0000) 69 O 2.023085 1.565058 24.732779 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.049279 7.697254 24.596568 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.121616 4.683322 24.550747 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.224922 3.094819 24.459823 ( 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 10:15:20 -3.04 +inf -512.424070 3 1 +3.1253 iter: 2 10:16:19 -2.81 -2.76 -516.904702 3 1 +3.0578 iter: 3 10:17:17 -2.72 -1.79 -512.281476 3 1 +3.0285 iter: 4 10:18:16 -3.47 -3.15 -512.368462 2 1 +3.0990 iter: 5 10:19:14 -3.73 -3.26 -512.377833 2 1 +3.1349 iter: 6 10:20:12 -4.07 -3.58 -512.381775 3 1 +3.1158 iter: 7 10:21:11 -4.54 -3.56 -512.383991 3 1 +3.1323 iter: 8 10:22:10 -4.98 -3.69 -512.384603 2 1 +3.1360 iter: 9 10:23:08 -5.42 -3.79 -512.384514 2 1 +3.1370 iter: 10 10:24:07 -5.59 -3.81 -512.387210 2 1 +3.1392 iter: 11 10:25:05 -5.97 -3.57 -512.384821 2 1 +3.1390 iter: 12 10:26:03 -6.46 -3.91 -512.385275 2 1 +3.1414 iter: 13 10:27:01 -6.04 -3.88 -512.384308 3 1 +3.1341 iter: 14 10:28:00 -6.09 -3.96 -512.384653 3 1 +3.1458 iter: 15 10:28:58 -5.91 -3.68 -512.385117 2 1 +3.1452 iter: 16 10:29:57 -5.96 -4.20 -512.384739 2 1 +3.1454 iter: 17 10:30:55 -6.49 -4.45 -512.385302 2 1 +3.1469 iter: 18 10:31:54 -6.73 -4.16 -512.384651 2 1 +3.1456 iter: 19 10:32:52 -7.14 -4.57 -512.384730 2 1 +3.1458 iter: 20 10:33:50 -7.57 -4.61 -512.384745 2 1 +3.1452 Converged after 20 iterations. Dipole moment: (-67.893553, -49.799696, -0.375710) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.139632) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002559) 1 O ( 0.000000, 0.000000, 0.026102) 2 O ( 0.000000, 0.000000, -0.009103) 3 O ( 0.000000, 0.000000, -0.008906) 4 O ( 0.000000, 0.000000, -0.017514) 5 O ( 0.000000, 0.000000, -0.003187) 6 O ( 0.000000, 0.000000, -0.000779) 7 O ( 0.000000, 0.000000, -0.000426) 8 O ( 0.000000, 0.000000, 0.010731) 9 O ( 0.000000, 0.000000, -0.000801) 10 O ( 0.000000, 0.000000, 0.003534) 11 O ( 0.000000, 0.000000, 0.001981) 12 O ( 0.000000, 0.000000, -0.230038) 13 O ( 0.000000, 0.000000, 0.067184) 14 O ( 0.000000, 0.000000, 0.002728) 15 O ( 0.000000, 0.000000, 0.024294) 16 O ( 0.000000, 0.000000, -0.007929) 17 O ( 0.000000, 0.000000, -0.007893) 18 O ( 0.000000, 0.000000, -0.007217) 19 O ( 0.000000, 0.000000, -0.006776) 20 O ( 0.000000, 0.000000, -0.001238) 21 O ( 0.000000, 0.000000, -0.001062) 22 O ( 0.000000, 0.000000, 0.023663) 23 O ( 0.000000, 0.000000, 0.047313) 24 O ( 0.000000, 0.000000, -0.001631) 25 O ( 0.000000, 0.000000, -0.002215) 26 O ( 0.000000, 0.000000, -0.113644) 27 O ( 0.000000, 0.000000, 0.081216) 28 O ( 0.000000, 0.000000, 0.001823) 29 O ( 0.000000, 0.000000, 0.024766) 30 O ( 0.000000, 0.000000, -0.009530) 31 O ( 0.000000, 0.000000, -0.009208) 32 O ( 0.000000, 0.000000, -0.007959) 33 O ( 0.000000, 0.000000, 0.000121) 34 O ( 0.000000, 0.000000, -0.000851) 35 O ( 0.000000, 0.000000, -0.000567) 36 O ( 0.000000, 0.000000, 0.047427) 37 O ( 0.000000, 0.000000, 0.009197) 38 O ( 0.000000, 0.000000, -0.000300) 39 O ( 0.000000, 0.000000, -0.001138) 40 O ( 0.000000, 0.000000, 0.224015) 41 O ( 0.000000, 0.000000, -0.011976) 42 O ( 0.000000, 0.000000, 0.009934) 43 O ( 0.000000, 0.000000, 0.139276) 44 O ( 0.000000, 0.000000, 0.135294) 45 O ( 0.000000, 0.000000, 0.135187) 46 Ru ( 0.000000, 0.000000, -0.154604) 47 Ru ( 0.000000, 0.000000, 0.562394) 48 Ru ( 0.000000, 0.000000, -0.068009) 49 Ru ( 0.000000, 0.000000, 0.004731) 50 Ru ( 0.000000, 0.000000, 0.100053) 51 Ru ( 0.000000, 0.000000, -0.199529) 52 Ru ( 0.000000, 0.000000, 0.071642) 53 Ru ( 0.000000, 0.000000, -0.917805) 54 Ru ( 0.000000, 0.000000, -0.111683) 55 Ru ( 0.000000, 0.000000, 0.549254) 56 Ru ( 0.000000, 0.000000, -0.063023) 57 Ru ( 0.000000, 0.000000, 0.025969) 58 Ru ( 0.000000, 0.000000, 0.076214) 59 Ru ( 0.000000, 0.000000, -0.031303) 60 Ru ( 0.000000, 0.000000, -0.121944) 61 Ru ( 0.000000, 0.000000, 0.570034) 62 Ru ( 0.000000, 0.000000, -0.089222) 63 Ru ( 0.000000, 0.000000, 0.030823) 64 Ru ( 0.000000, 0.000000, -0.116348) 65 Ru ( 0.000000, 0.000000, 0.057816) 66 Ru ( 0.000000, 0.000000, -0.188313) 67 O ( 0.000000, 0.000000, -0.060831) 68 O ( 0.000000, 0.000000, 0.000245) 69 O ( 0.000000, 0.000000, 0.029647) 70 Ni ( 0.000000, 0.000000, 0.695029) 71 Ni ( 0.000000, 0.000000, 0.591879) 72 Ni ( 0.000000, 0.000000, 1.153908) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +392.011058 Potential: -543.767683 External: +0.000000 XC: -383.657079 Entropy (-ST): -1.618948 Local: +23.838433 -------------------------- Free energy: -513.194219 Extrapolated: -512.384745 Dipole-layer corrected work functions: 5.651301, 6.791172 eV Spin contamination: 3.093841 electrons Fermi level: -6.22124 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.40899 0.28911 -6.20825 0.15586 0 338 -6.35679 0.26501 -6.16772 0.12311 0 339 -6.30552 0.23302 -6.15585 0.11404 0 340 -6.28179 0.21564 -6.11979 0.08870 1 337 -6.37029 0.27206 -6.18814 0.13934 1 338 -6.33802 0.25425 -6.15325 0.11210 1 339 -6.29151 0.22293 -6.10680 0.08051 1 340 -6.23737 0.18008 -6.07808 0.06428 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00371 0.02159 -0.36909 1 O -0.00416 0.01978 0.41539 2 O -0.47438 -0.00230 -0.66990 3 O 0.47490 -0.00539 -0.66961 4 O -0.02239 0.06759 0.03680 5 O -0.05308 -0.00328 0.59428 6 O -0.03282 0.00119 -0.06241 7 O 0.03656 0.00101 -0.05535 8 O -0.06140 -0.00269 -0.00825 9 O 0.02687 -0.03869 0.00839 10 O 0.00234 -0.00320 -0.02873 11 O -0.02980 -0.03710 -0.05724 12 O 0.04911 0.01682 0.09133 13 O 0.01045 -0.04572 0.06505 14 O 0.00145 -0.01498 -0.35564 15 O -0.00601 0.00482 0.36982 16 O -0.47318 0.00283 -0.67018 17 O 0.47603 0.00626 -0.67114 18 O -0.00408 -0.02520 0.13442 19 O -0.02828 -0.10720 0.32758 20 O -0.04887 0.00789 -0.04122 21 O 0.04447 -0.00648 -0.06482 22 O 0.04437 0.00890 -0.00072 23 O -0.01369 0.03961 0.09048 24 O -0.03268 -0.02795 -0.00169 25 O -0.00690 -0.01776 -0.03856 26 O 0.04279 0.03985 -0.01394 27 O -0.03658 -0.00032 0.02169 28 O -0.00060 -0.01723 -0.34395 29 O -0.00029 -0.01477 0.42464 30 O -0.47142 -0.00056 -0.67354 31 O 0.47561 -0.00013 -0.67126 32 O -0.00479 -0.05769 0.01478 33 O -0.04596 0.05413 0.43979 34 O -0.00194 -0.01069 -0.07168 35 O 0.00399 0.00329 -0.08769 36 O 0.00727 -0.02441 -0.01197 37 O -0.03753 -0.03188 -0.01603 38 O -0.00098 0.00973 -0.01791 39 O -0.02709 0.02825 0.02111 40 O 0.04519 -0.01541 -0.04659 41 O 0.09450 0.02321 0.07665 42 O 0.03458 0.01456 0.00115 43 O 0.00016 -0.00486 1.50774 44 O -0.00189 -0.00149 1.51771 45 O 0.00300 0.00713 1.50642 46 Ru -0.00240 0.00506 1.65989 47 Ru 0.00288 0.00739 -2.44572 48 Ru 0.01531 -0.09198 0.25078 49 Ru 0.00332 -0.01419 -0.27170 50 Ru -0.01812 -0.00722 -0.02831 51 Ru -0.00598 0.01763 0.08133 52 Ru -0.10435 -0.05067 0.00794 53 Ru -0.02491 0.01417 0.00730 54 Ru 0.00002 -0.00110 1.66161 55 Ru -0.00501 -0.00735 -2.43524 56 Ru 0.01998 0.00307 0.29321 57 Ru 0.00745 -0.00129 -0.36462 58 Ru -0.00465 -0.02080 -0.02380 59 Ru -0.02706 -0.01707 0.03513 60 Ru 0.00119 -0.00334 1.65496 61 Ru -0.00665 -0.00353 -2.45267 62 Ru 0.00518 0.07158 0.30006 63 Ru 0.02686 0.03654 -0.30482 64 Ru -0.00621 0.01255 0.01399 65 Ru -0.00639 -0.01255 -0.04414 66 Ru 0.00680 0.09952 -0.02330 67 O -0.12284 -0.11247 -0.07529 68 O 0.02965 0.05433 0.04783 69 O 0.02288 0.05328 0.01259 70 Ni 0.02494 -0.02386 0.03157 71 Ni 0.04990 -0.02804 -0.01730 72 Ni 0.05409 -0.05293 -0.07800 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O ORu ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198922 -0.012301 20.157565 ( 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 0.011057 0.001905 23.386107 ( 0.0000, 0.0000, 0.0000) 9 O 3.199618 0.009129 22.714747 ( 0.0000, 0.0000, 0.0000) 10 O 1.220898 1.542120 21.420428 ( 0.0000, 0.0000, 0.0000) 11 O 5.149078 1.547446 21.422853 ( 0.0000, 0.0000, 0.0000) 12 O 0.018410 0.150885 25.873836 ( 0.0000, 0.0000, 0.0000) 13 O 4.448841 1.532894 24.714207 ( 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 3.194824 3.105030 20.157639 ( 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 -0.007908 3.117446 23.358143 ( 0.0000, 0.0000, 0.0000) 23 O 3.159630 3.102099 22.548970 ( 0.0000, 0.0000, 0.0000) 24 O 1.232980 4.655594 21.366477 ( 0.0000, 0.0000, 0.0000) 25 O 5.134324 4.660111 21.404586 ( 0.0000, 0.0000, 0.0000) 26 O 0.056025 3.126805 25.769601 ( 0.0000, 0.0000, 0.0000) 27 O 4.215235 4.697106 24.622521 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.192086 6.227487 20.165157 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.072433 6.140333 23.306732 ( 0.0000, 0.0000, 0.0000) 37 O 3.161129 6.192813 22.713956 ( 0.0000, 0.0000, 0.0000) 38 O 1.236611 7.777509 21.421323 ( 0.0000, 0.0000, 0.0000) 39 O 5.125913 7.764087 21.453303 ( 0.0000, 0.0000, 0.0000) 40 O 0.166426 6.111132 25.672453 ( 0.0000, 0.0000, 0.0000) 41 O 4.461315 7.724253 24.666576 ( 0.0000, 0.0000, 0.0000) 42 O 2.018701 7.811462 24.570870 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.012856 -0.011963 21.468672 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184827 1.513630 21.429252 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.226236 0.037345 24.951153 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.032615 1.567922 24.776398 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.015230 3.111763 21.431936 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.179333 4.688204 21.420816 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.019660 6.209251 21.438564 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.170062 7.774730 21.475493 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.237888 6.278029 24.929728 ( 0.0000, 0.0000, 0.0000) 67 O 2.966868 6.153065 26.584382 ( 0.0000, 0.0000, 0.0000) 68 O 3.208108 -0.088205 26.632596 ( 0.0000, 0.0000, 0.0000) 69 O 2.035321 1.562491 24.730348 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.052886 7.695816 24.604884 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.122268 4.681731 24.546668 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.227685 3.097752 24.448604 ( 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 10:36:03 -1.91 +inf -512.463414 3 1 +3.2541 iter: 2 10:37:02 -2.60 -2.79 -513.978191 3 1 +2.8280 iter: 3 10:38:00 -2.87 -1.97 -512.455209 3 1 +3.0321 iter: 4 10:38:59 -3.42 -2.64 -512.411743 3 1 +3.2099 iter: 5 10:39:57 -3.97 -3.01 -512.402074 3 1 +3.1582 iter: 6 10:40:56 -4.43 -3.11 -512.397907 3 1 +3.1836 iter: 7 10:41:54 -4.70 -3.29 -512.395227 3 1 +3.1887 iter: 8 10:42:53 -4.86 -3.37 -512.403671 3 1 +3.1944 iter: 9 10:43:54 -4.88 -3.15 -512.392576 3 1 +3.1900 iter: 10 10:44:56 -5.01 -3.37 -512.393856 2 1 +3.1982 iter: 11 10:45:57 -4.84 -3.44 -512.394718 3 1 +3.1702 iter: 12 10:46:58 -5.03 -3.43 -512.394239 3 1 +3.1976 iter: 13 10:47:59 -5.47 -3.80 -512.395116 2 1 +3.2008 iter: 14 10:49:00 -5.69 -3.69 -512.392448 2 1 +3.1959 iter: 15 10:50:01 -5.57 -3.52 -512.395112 2 1 +3.2014 iter: 16 10:51:02 -5.95 -3.75 -512.393375 2 1 +3.1989 iter: 17 10:52:03 -6.24 -4.05 -512.393429 2 1 +3.2016 iter: 18 10:53:05 -6.56 -4.06 -512.393836 2 1 +3.2052 iter: 19 10:54:06 -6.96 -4.18 -512.393920 2 1 +3.2025 iter: 20 10:55:07 -6.96 -4.10 -512.393835 2 1 +3.2071 iter: 21 10:56:09 -6.74 -4.25 -512.394325 2 1 +3.2102 iter: 22 10:57:10 -6.35 -4.23 -512.393445 2 1 +3.2104 iter: 23 10:58:12 -6.54 -4.08 -512.393887 2 1 +3.2128 iter: 24 10:59:12 -7.31 -4.54 -512.393823 2 1 +3.2130 iter: 25 11:00:13 -7.28 -4.45 -512.394063 2 1 +3.2151 iter: 26 11:01:15 -7.55 -4.78 -512.394109 2 1 +3.2146 Converged after 26 iterations. Dipole moment: (-68.440779, -50.221877, -0.372913) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.207942) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002517) 1 O ( 0.000000, 0.000000, 0.026080) 2 O ( 0.000000, 0.000000, -0.009230) 3 O ( 0.000000, 0.000000, -0.009032) 4 O ( 0.000000, 0.000000, -0.017318) 5 O ( 0.000000, 0.000000, -0.003084) 6 O ( 0.000000, 0.000000, -0.000780) 7 O ( 0.000000, 0.000000, -0.000422) 8 O ( 0.000000, 0.000000, 0.011589) 9 O ( 0.000000, 0.000000, -0.000574) 10 O ( 0.000000, 0.000000, 0.003508) 11 O ( 0.000000, 0.000000, 0.001948) 12 O ( 0.000000, 0.000000, -0.234673) 13 O ( 0.000000, 0.000000, 0.067209) 14 O ( 0.000000, 0.000000, 0.002625) 15 O ( 0.000000, 0.000000, 0.024246) 16 O ( 0.000000, 0.000000, -0.008094) 17 O ( 0.000000, 0.000000, -0.008048) 18 O ( 0.000000, 0.000000, -0.006852) 19 O ( 0.000000, 0.000000, -0.006904) 20 O ( 0.000000, 0.000000, -0.001260) 21 O ( 0.000000, 0.000000, -0.001097) 22 O ( 0.000000, 0.000000, 0.023523) 23 O ( 0.000000, 0.000000, 0.047785) 24 O ( 0.000000, 0.000000, -0.001730) 25 O ( 0.000000, 0.000000, -0.002319) 26 O ( 0.000000, 0.000000, -0.114585) 27 O ( 0.000000, 0.000000, 0.080767) 28 O ( 0.000000, 0.000000, 0.001700) 29 O ( 0.000000, 0.000000, 0.024818) 30 O ( 0.000000, 0.000000, -0.009660) 31 O ( 0.000000, 0.000000, -0.009310) 32 O ( 0.000000, 0.000000, -0.007627) 33 O ( 0.000000, 0.000000, 0.000198) 34 O ( 0.000000, 0.000000, -0.000870) 35 O ( 0.000000, 0.000000, -0.000604) 36 O ( 0.000000, 0.000000, 0.050406) 37 O ( 0.000000, 0.000000, 0.008942) 38 O ( 0.000000, 0.000000, -0.000222) 39 O ( 0.000000, 0.000000, -0.000952) 40 O ( 0.000000, 0.000000, 0.229159) 41 O ( 0.000000, 0.000000, -0.010384) 42 O ( 0.000000, 0.000000, 0.009837) 43 O ( 0.000000, 0.000000, 0.139779) 44 O ( 0.000000, 0.000000, 0.135880) 45 O ( 0.000000, 0.000000, 0.135813) 46 Ru ( 0.000000, 0.000000, -0.155958) 47 Ru ( 0.000000, 0.000000, 0.564974) 48 Ru ( 0.000000, 0.000000, -0.067841) 49 Ru ( 0.000000, 0.000000, 0.004406) 50 Ru ( 0.000000, 0.000000, 0.104009) 51 Ru ( 0.000000, 0.000000, -0.200621) 52 Ru ( 0.000000, 0.000000, 0.071317) 53 Ru ( 0.000000, 0.000000, -0.923316) 54 Ru ( 0.000000, 0.000000, -0.113360) 55 Ru ( 0.000000, 0.000000, 0.551850) 56 Ru ( 0.000000, 0.000000, -0.063422) 57 Ru ( 0.000000, 0.000000, 0.025396) 58 Ru ( 0.000000, 0.000000, 0.076722) 59 Ru ( 0.000000, 0.000000, -0.025570) 60 Ru ( 0.000000, 0.000000, -0.123708) 61 Ru ( 0.000000, 0.000000, 0.571915) 62 Ru ( 0.000000, 0.000000, -0.090279) 63 Ru ( 0.000000, 0.000000, 0.031588) 64 Ru ( 0.000000, 0.000000, -0.118286) 65 Ru ( 0.000000, 0.000000, 0.060329) 66 Ru ( 0.000000, 0.000000, -0.166944) 67 O ( 0.000000, 0.000000, -0.053254) 68 O ( 0.000000, 0.000000, 0.000831) 69 O ( 0.000000, 0.000000, 0.031112) 70 Ni ( 0.000000, 0.000000, 0.725698) 71 Ni ( 0.000000, 0.000000, 0.587166) 72 Ni ( 0.000000, 0.000000, 1.147125) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +393.500059 Potential: -545.052843 External: +0.000000 XC: -383.879157 Entropy (-ST): -1.618876 Local: +23.847271 -------------------------- Free energy: -513.203547 Extrapolated: -512.394109 Dipole-layer corrected work functions: 5.650836, 6.782223 eV Spin contamination: 3.073341 electrons Fermi level: -6.21653 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.40057 0.28767 -6.20490 0.15699 0 338 -6.35535 0.26677 -6.16316 0.12322 0 339 -6.30037 0.23271 -6.15098 0.11391 0 340 -6.27623 0.21499 -6.11373 0.08783 1 337 -6.36684 0.27268 -6.17827 0.13517 1 338 -6.33894 0.25759 -6.14718 0.11108 1 339 -6.29102 0.22602 -6.10193 0.08041 1 340 -6.23347 0.18075 -6.07228 0.06372 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00454 0.02197 -0.36894 1 O -0.00393 0.02003 0.41869 2 O -0.47430 -0.00200 -0.67041 3 O 0.47486 -0.00521 -0.67018 4 O -0.01057 0.06349 0.06568 5 O -0.06064 -0.02100 0.60978 6 O -0.03207 0.00206 -0.06131 7 O 0.03493 0.00217 -0.05526 8 O -0.04891 0.03461 -0.00051 9 O -0.00006 -0.03049 0.07553 10 O 0.01158 0.01191 -0.00436 11 O 0.00221 -0.00534 -0.00829 12 O 0.03815 -0.07039 0.06485 13 O -0.08960 -0.00457 0.04889 14 O 0.00150 -0.01700 -0.35451 15 O -0.00618 0.00418 0.36980 16 O -0.47289 0.00283 -0.67057 17 O 0.47611 0.00646 -0.67158 18 O -0.00284 -0.01600 0.07342 19 O -0.03977 -0.11358 0.29759 20 O -0.05239 0.00733 -0.03469 21 O 0.04601 -0.00701 -0.06223 22 O 0.05944 0.02767 -0.01727 23 O -0.01107 0.00643 0.05851 24 O -0.04108 -0.05045 0.03553 25 O 0.01531 -0.02971 -0.01303 26 O 0.06138 0.06603 -0.02824 27 O 0.16482 -0.04022 0.00902 28 O -0.00082 -0.01660 -0.34397 29 O -0.00016 -0.01494 0.42287 30 O -0.47062 -0.00090 -0.67395 31 O 0.47528 -0.00050 -0.67147 32 O -0.01209 -0.06704 0.00809 33 O -0.05940 0.06871 0.43390 34 O -0.00166 -0.01219 -0.07275 35 O 0.00219 0.00080 -0.09147 36 O -0.02048 0.00627 -0.02818 37 O -0.00951 0.03766 0.02091 38 O -0.00517 0.00107 -0.02246 39 O 0.05834 -0.02220 -0.06821 40 O 0.05755 0.04222 0.00733 41 O 0.15943 0.16771 -0.00061 42 O 0.00663 0.03091 0.02678 43 O -0.00013 -0.00435 1.50958 44 O -0.00165 -0.00129 1.51870 45 O 0.00318 0.00645 1.50673 46 Ru -0.00282 0.00513 1.65998 47 Ru 0.00294 0.00736 -2.44512 48 Ru 0.01321 -0.09349 0.24324 49 Ru 0.00681 -0.02490 -0.26598 50 Ru -0.03613 -0.00136 -0.04883 51 Ru 0.00411 0.00016 0.00976 52 Ru -0.00446 -0.12654 0.01673 53 Ru -0.03620 0.00967 0.06826 54 Ru -0.00009 -0.00130 1.66050 55 Ru -0.00619 -0.00651 -2.43193 56 Ru 0.02023 0.00005 0.29807 57 Ru 0.01339 0.00312 -0.36628 58 Ru 0.01036 -0.00918 -0.03803 59 Ru -0.05677 0.01007 0.04245 60 Ru 0.00072 -0.00311 1.65404 61 Ru -0.00731 -0.00388 -2.45130 62 Ru 0.00426 0.07633 0.30248 63 Ru 0.03429 0.04642 -0.30183 64 Ru 0.00074 0.00516 0.02192 65 Ru 0.00580 -0.01731 -0.03646 66 Ru -0.22964 0.07504 0.01132 67 O -0.06818 -0.08211 -0.06345 68 O 0.03049 0.08425 -0.01801 69 O -0.12383 0.11913 0.04061 70 Ni 0.07027 -0.07031 -0.00943 71 Ni 0.09479 -0.07255 -0.02154 72 Ni 0.03341 -0.13294 0.02352 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O NiO Ru O ORu ORu O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198810 -0.010387 20.158859 ( 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 0.010026 0.002350 23.385460 ( 0.0000, 0.0000, 0.0000) 9 O 3.199254 0.008357 22.716186 ( 0.0000, 0.0000, 0.0000) 10 O 1.221395 1.542460 21.420543 ( 0.0000, 0.0000, 0.0000) 11 O 5.149354 1.547719 21.422929 ( 0.0000, 0.0000, 0.0000) 12 O 0.018078 0.147984 25.873826 ( 0.0000, 0.0000, 0.0000) 13 O 4.447146 1.531882 24.715097 ( 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 3.194888 3.104778 20.160097 ( 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 -0.005928 3.119020 23.358611 ( 0.0000, 0.0000, 0.0000) 23 O 3.159282 3.102914 22.550097 ( 0.0000, 0.0000, 0.0000) 24 O 1.232512 4.654837 21.367875 ( 0.0000, 0.0000, 0.0000) 25 O 5.135044 4.659612 21.404526 ( 0.0000, 0.0000, 0.0000) 26 O 0.056967 3.127859 25.769162 ( 0.0000, 0.0000, 0.0000) 27 O 4.215654 4.696407 24.624223 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.192022 6.225725 20.165260 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.072171 6.140192 23.306947 ( 0.0000, 0.0000, 0.0000) 37 O 3.161101 6.192881 22.714700 ( 0.0000, 0.0000, 0.0000) 38 O 1.236893 7.777542 21.420613 ( 0.0000, 0.0000, 0.0000) 39 O 5.126805 7.763918 21.451397 ( 0.0000, 0.0000, 0.0000) 40 O 0.165452 6.112092 25.672647 ( 0.0000, 0.0000, 0.0000) 41 O 4.463742 7.727716 24.663898 ( 0.0000, 0.0000, 0.0000) 42 O 2.018510 7.810814 24.571451 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.013101 -0.011957 21.467346 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185158 1.513959 21.430427 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.224672 0.036180 24.950191 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.031209 1.567598 24.777527 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.014639 3.111674 21.431712 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.178801 4.688462 21.422429 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.019352 6.209515 21.438852 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.170450 7.774285 21.474640 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.236839 6.280192 24.930426 ( 0.0000, 0.0000, 0.0000) 67 O 2.968878 6.151291 26.584294 ( 0.0000, 0.0000, 0.0000) 68 O 3.208222 -0.087251 26.631006 ( 0.0000, 0.0000, 0.0000) 69 O 2.032668 1.564806 24.731977 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.053608 7.694918 24.604199 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.121518 4.680952 24.546695 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.229039 3.095055 24.445887 ( 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 11:03:30 -3.30 +inf -512.584618 3 1 +3.2291 iter: 2 11:04:33 -2.21 -2.44 -531.962982 4 1 +3.0794 iter: 3 11:05:34 -2.27 -1.49 -512.339987 4 1 +2.5870 iter: 4 11:06:35 -2.93 -2.51 -512.355276 3 1 +2.9746 iter: 5 11:07:36 -3.32 -3.19 -512.385112 3 1 +3.0825 iter: 6 11:08:37 -3.69 -3.34 -512.395499 3 1 +3.1674 iter: 7 11:09:38 -4.20 -3.49 -512.399717 3 1 +3.1927 iter: 8 11:10:39 -4.68 -3.59 -512.400727 2 1 +3.2057 iter: 9 11:11:40 -5.10 -3.55 -512.398868 2 1 +3.2096 iter: 10 11:12:41 -5.55 -3.83 -512.399523 2 1 +3.2102 iter: 11 11:13:42 -5.74 -3.76 -512.398073 2 1 +3.2092 iter: 12 11:14:43 -6.06 -4.05 -512.397519 2 1 +3.2072 iter: 13 11:15:44 -6.27 -3.94 -512.398691 2 1 +3.2117 iter: 14 11:16:45 -6.30 -4.05 -512.398032 2 1 +3.2085 iter: 15 11:17:46 -6.29 -4.11 -512.398078 2 1 +3.2144 iter: 16 11:18:48 -6.54 -4.35 -512.398304 2 1 +3.2132 iter: 17 11:19:49 -6.75 -4.15 -512.397625 2 1 +3.2131 iter: 18 11:20:51 -7.20 -4.42 -512.397860 2 1 +3.2134 iter: 19 11:21:52 -7.35 -4.58 -512.397953 2 1 +3.2140 iter: 20 11:22:53 -7.37 -4.64 -512.397900 2 1 +3.2142 iter: 21 11:23:54 -7.79 -4.70 -512.398074 2 1 +3.2152 Converged after 21 iterations. Dipole moment: (-68.521262, -50.350701, -0.372807) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.211428) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002483) 1 O ( 0.000000, 0.000000, 0.026050) 2 O ( 0.000000, 0.000000, -0.009157) 3 O ( 0.000000, 0.000000, -0.008960) 4 O ( 0.000000, 0.000000, -0.017339) 5 O ( 0.000000, 0.000000, -0.003120) 6 O ( 0.000000, 0.000000, -0.000795) 7 O ( 0.000000, 0.000000, -0.000438) 8 O ( 0.000000, 0.000000, 0.011553) 9 O ( 0.000000, 0.000000, -0.000601) 10 O ( 0.000000, 0.000000, 0.003519) 11 O ( 0.000000, 0.000000, 0.001979) 12 O ( 0.000000, 0.000000, -0.234947) 13 O ( 0.000000, 0.000000, 0.067147) 14 O ( 0.000000, 0.000000, 0.002625) 15 O ( 0.000000, 0.000000, 0.024190) 16 O ( 0.000000, 0.000000, -0.008028) 17 O ( 0.000000, 0.000000, -0.007987) 18 O ( 0.000000, 0.000000, -0.006839) 19 O ( 0.000000, 0.000000, -0.006857) 20 O ( 0.000000, 0.000000, -0.001275) 21 O ( 0.000000, 0.000000, -0.001118) 22 O ( 0.000000, 0.000000, 0.023452) 23 O ( 0.000000, 0.000000, 0.047553) 24 O ( 0.000000, 0.000000, -0.001634) 25 O ( 0.000000, 0.000000, -0.002288) 26 O ( 0.000000, 0.000000, -0.113773) 27 O ( 0.000000, 0.000000, 0.081015) 28 O ( 0.000000, 0.000000, 0.001700) 29 O ( 0.000000, 0.000000, 0.024807) 30 O ( 0.000000, 0.000000, -0.009582) 31 O ( 0.000000, 0.000000, -0.009228) 32 O ( 0.000000, 0.000000, -0.007619) 33 O ( 0.000000, 0.000000, 0.000188) 34 O ( 0.000000, 0.000000, -0.000885) 35 O ( 0.000000, 0.000000, -0.000611) 36 O ( 0.000000, 0.000000, 0.050469) 37 O ( 0.000000, 0.000000, 0.008659) 38 O ( 0.000000, 0.000000, -0.000219) 39 O ( 0.000000, 0.000000, -0.000972) 40 O ( 0.000000, 0.000000, 0.229124) 41 O ( 0.000000, 0.000000, -0.010068) 42 O ( 0.000000, 0.000000, 0.009769) 43 O ( 0.000000, 0.000000, 0.139057) 44 O ( 0.000000, 0.000000, 0.135151) 45 O ( 0.000000, 0.000000, 0.135164) 46 Ru ( 0.000000, 0.000000, -0.154916) 47 Ru ( 0.000000, 0.000000, 0.562028) 48 Ru ( 0.000000, 0.000000, -0.067285) 49 Ru ( 0.000000, 0.000000, 0.004122) 50 Ru ( 0.000000, 0.000000, 0.104152) 51 Ru ( 0.000000, 0.000000, -0.202368) 52 Ru ( 0.000000, 0.000000, 0.072481) 53 Ru ( 0.000000, 0.000000, -0.924858) 54 Ru ( 0.000000, 0.000000, -0.112640) 55 Ru ( 0.000000, 0.000000, 0.549486) 56 Ru ( 0.000000, 0.000000, -0.063335) 57 Ru ( 0.000000, 0.000000, 0.025157) 58 Ru ( 0.000000, 0.000000, 0.077092) 59 Ru ( 0.000000, 0.000000, -0.025054) 60 Ru ( 0.000000, 0.000000, -0.122978) 61 Ru ( 0.000000, 0.000000, 0.569528) 62 Ru ( 0.000000, 0.000000, -0.090090) 63 Ru ( 0.000000, 0.000000, 0.031494) 64 Ru ( 0.000000, 0.000000, -0.119508) 65 Ru ( 0.000000, 0.000000, 0.061200) 66 Ru ( 0.000000, 0.000000, -0.162640) 67 O ( 0.000000, 0.000000, -0.051745) 68 O ( 0.000000, 0.000000, 0.001550) 69 O ( 0.000000, 0.000000, 0.030933) 70 Ni ( 0.000000, 0.000000, 0.735084) 71 Ni ( 0.000000, 0.000000, 0.585433) 72 Ni ( 0.000000, 0.000000, 1.146159) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +393.364192 Potential: -544.927947 External: +0.000000 XC: -383.869210 Entropy (-ST): -1.619082 Local: +23.844432 -------------------------- Free energy: -513.207616 Extrapolated: -512.398074 Dipole-layer corrected work functions: 5.651185, 6.782250 eV Spin contamination: 3.069732 electrons Fermi level: -6.21672 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.40082 0.28769 -6.20479 0.15673 0 338 -6.35616 0.26710 -6.16329 0.12317 0 339 -6.30038 0.23258 -6.15139 0.11408 0 340 -6.27675 0.21524 -6.11410 0.08794 1 337 -6.36755 0.27294 -6.17833 0.13506 1 338 -6.33928 0.25768 -6.14718 0.11094 1 339 -6.29074 0.22568 -6.10247 0.08062 1 340 -6.23305 0.18024 -6.07257 0.06377 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00451 0.02186 -0.36835 1 O -0.00380 0.01943 0.41845 2 O -0.47477 -0.00204 -0.66997 3 O 0.47541 -0.00527 -0.66970 4 O -0.00951 0.04219 0.04216 5 O -0.06095 -0.02140 0.60059 6 O -0.03288 0.00356 -0.06076 7 O 0.03570 0.00378 -0.05541 8 O -0.03813 0.02852 0.00519 9 O -0.00174 -0.02604 0.05075 10 O 0.00388 0.00609 -0.00156 11 O -0.00126 -0.00470 -0.00611 12 O 0.03771 -0.03125 0.05715 13 O -0.05431 -0.00393 0.04278 14 O 0.00147 -0.01681 -0.35330 15 O -0.00628 0.00427 0.37113 16 O -0.47351 0.00287 -0.67014 17 O 0.47669 0.00648 -0.67111 18 O -0.00890 -0.00581 0.03130 19 O -0.03942 -0.11554 0.29710 20 O -0.05232 0.00506 -0.03468 21 O 0.04614 -0.00960 -0.06198 22 O 0.03447 0.00402 -0.02484 23 O -0.00796 -0.00798 0.04437 24 O -0.03613 -0.03758 0.02380 25 O -0.00139 -0.02187 -0.00872 26 O 0.05445 0.06226 -0.02738 27 O 0.13160 -0.02339 0.00722 28 O -0.00084 -0.01704 -0.34289 29 O -0.00032 -0.01437 0.42232 30 O -0.47119 -0.00091 -0.67357 31 O 0.47585 -0.00046 -0.67105 32 O -0.01384 -0.04970 0.00321 33 O -0.05804 0.06859 0.43469 34 O -0.00370 -0.01126 -0.06745 35 O 0.00424 0.00195 -0.08759 36 O -0.02583 -0.00104 -0.03214 37 O -0.01103 0.04307 0.02181 38 O -0.00480 0.00083 -0.01834 39 O 0.03384 -0.02068 -0.05552 40 O 0.06503 0.02736 0.00455 41 O 0.10410 0.11712 0.01411 42 O 0.00514 0.03837 0.01934 43 O -0.00013 -0.00397 1.50783 44 O -0.00161 -0.00135 1.51714 45 O 0.00317 0.00616 1.50495 46 Ru -0.00285 0.00491 1.66224 47 Ru 0.00278 0.00698 -2.44665 48 Ru 0.01259 -0.08839 0.25148 49 Ru 0.00695 -0.02331 -0.27033 50 Ru -0.01731 0.00558 -0.02557 51 Ru 0.00325 0.00043 0.01558 52 Ru 0.00982 -0.08018 -0.01518 53 Ru -0.03497 -0.00909 0.06045 54 Ru -0.00006 -0.00124 1.66270 55 Ru -0.00608 -0.00585 -2.43446 56 Ru 0.02075 -0.00077 0.31656 57 Ru 0.01221 0.00439 -0.36770 58 Ru 0.00256 -0.01305 -0.02573 59 Ru -0.03646 0.00771 0.02951 60 Ru 0.00077 -0.00299 1.65608 61 Ru -0.00735 -0.00419 -2.45404 62 Ru 0.00526 0.07171 0.30006 63 Ru 0.03410 0.04333 -0.30512 64 Ru -0.00021 -0.00602 0.01425 65 Ru 0.00754 -0.01020 -0.01525 66 Ru -0.13434 0.04415 -0.03607 67 O -0.09523 -0.06874 -0.02277 68 O 0.02838 0.07608 0.02964 69 O -0.08333 0.05764 0.03042 70 Ni 0.05337 -0.04421 -0.01200 71 Ni 0.08265 -0.04509 -0.01485 72 Ni 0.03438 -0.09087 0.06173 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Oi O O Ru ONi O O O O NiO Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197462 -0.006695 20.161652 ( 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 0.006097 0.003194 23.386431 ( 0.0000, 0.0000, 0.0000) 9 O 3.201038 0.006201 22.718268 ( 0.0000, 0.0000, 0.0000) 10 O 1.220895 1.542339 21.418798 ( 0.0000, 0.0000, 0.0000) 11 O 5.147901 1.545454 21.420043 ( 0.0000, 0.0000, 0.0000) 12 O 0.023048 0.151011 25.882110 ( 0.0000, 0.0000, 0.0000) 13 O 4.446157 1.529801 24.720688 ( 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 3.194181 3.103323 20.165484 ( 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 -0.003229 3.119318 23.357378 ( 0.0000, 0.0000, 0.0000) 23 O 3.158204 3.104497 22.552799 ( 0.0000, 0.0000, 0.0000) 24 O 1.229142 4.652022 21.367293 ( 0.0000, 0.0000, 0.0000) 25 O 5.134320 4.658163 21.402137 ( 0.0000, 0.0000, 0.0000) 26 O 0.062682 3.134124 25.767007 ( 0.0000, 0.0000, 0.0000) 27 O 4.215037 4.696024 24.625166 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.191039 6.221986 20.165692 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.073349 6.137958 23.305483 ( 0.0000, 0.0000, 0.0000) 37 O 3.157566 6.192278 22.715991 ( 0.0000, 0.0000, 0.0000) 38 O 1.236066 7.777937 21.419678 ( 0.0000, 0.0000, 0.0000) 39 O 5.127289 7.763945 21.451734 ( 0.0000, 0.0000, 0.0000) 40 O 0.176453 6.110327 25.670101 ( 0.0000, 0.0000, 0.0000) 41 O 4.472567 7.732496 24.671637 ( 0.0000, 0.0000, 0.0000) 42 O 2.020463 7.814268 24.571742 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.015317 -0.012357 21.466243 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184351 1.513779 21.433689 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.223376 0.034416 24.955039 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.030441 1.568252 24.781554 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.015598 3.110311 21.428784 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.175528 4.687723 21.424678 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.020436 6.209437 21.439184 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.169541 7.773840 21.472822 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.232733 6.284685 24.927440 ( 0.0000, 0.0000, 0.0000) 67 O 2.952695 6.143574 26.577739 ( 0.0000, 0.0000, 0.0000) 68 O 3.211456 -0.081490 26.635847 ( 0.0000, 0.0000, 0.0000) 69 O 2.031108 1.568966 24.734249 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.057779 7.691644 24.606412 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.117759 4.677781 24.544568 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.233617 3.089541 24.439460 ( 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 11:26:08 -2.46 +inf -512.438927 3 1 +3.1822 iter: 2 11:27:06 -2.76 -2.79 -515.454102 3 1 +3.0533 iter: 3 11:28:05 -2.77 -1.88 -512.333145 3 1 +3.1529 iter: 4 11:29:04 -3.47 -2.88 -512.397105 3 1 +3.1750 iter: 5 11:30:02 -3.90 -3.18 -512.404041 3 1 +3.2313 iter: 6 11:31:01 -4.12 -3.33 -512.403398 3 1 +3.2015 iter: 7 11:31:59 -4.61 -3.22 -512.404891 3 1 +3.2099 iter: 8 11:32:58 -4.90 -3.48 -512.408718 2 1 +3.2171 iter: 9 11:33:57 -5.20 -3.38 -512.404032 2 1 +3.2187 iter: 10 11:34:55 -5.27 -3.36 -512.405909 2 1 +3.2216 iter: 11 11:35:54 -5.40 -3.62 -512.406496 2 1 +3.2315 iter: 12 11:36:52 -5.52 -3.65 -512.404933 3 1 +3.2205 iter: 13 11:37:51 -5.52 -3.76 -512.403998 2 1 +3.2229 iter: 14 11:38:49 -5.98 -4.01 -512.404106 2 1 +3.2228 iter: 15 11:39:48 -6.24 -4.07 -512.404649 2 1 +3.2230 iter: 16 11:40:47 -6.49 -4.17 -512.404614 2 1 +3.2259 iter: 17 11:41:46 -7.03 -4.31 -512.404752 2 1 +3.2247 iter: 18 11:42:44 -6.93 -4.17 -512.404317 2 1 +3.2256 iter: 19 11:43:42 -7.05 -4.25 -512.404833 2 1 +3.2269 iter: 20 11:44:41 -7.29 -4.33 -512.404350 2 1 +3.2256 iter: 21 11:45:40 -7.30 -4.36 -512.404612 2 1 +3.2273 iter: 22 11:46:39 -7.28 -4.52 -512.404740 2 1 +3.2276 iter: 23 11:47:37 -7.39 -4.57 -512.404780 2 1 +3.2293 iter: 24 11:48:36 -7.17 -4.61 -512.404644 2 1 +3.2282 iter: 25 11:49:34 -7.38 -4.82 -512.404642 2 1 +3.2285 iter: 26 11:50:33 -8.04 -4.83 -512.404717 2 1 +3.2288 Converged after 26 iterations. Dipole moment: (-68.965749, -50.959381, -0.372140) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.226745) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002433) 1 O ( 0.000000, 0.000000, 0.026066) 2 O ( 0.000000, 0.000000, -0.009237) 3 O ( 0.000000, 0.000000, -0.009036) 4 O ( 0.000000, 0.000000, -0.017525) 5 O ( 0.000000, 0.000000, -0.003033) 6 O ( 0.000000, 0.000000, -0.000825) 7 O ( 0.000000, 0.000000, -0.000477) 8 O ( 0.000000, 0.000000, 0.010931) 9 O ( 0.000000, 0.000000, -0.000803) 10 O ( 0.000000, 0.000000, 0.003440) 11 O ( 0.000000, 0.000000, 0.002055) 12 O ( 0.000000, 0.000000, -0.237848) 13 O ( 0.000000, 0.000000, 0.067265) 14 O ( 0.000000, 0.000000, 0.002580) 15 O ( 0.000000, 0.000000, 0.024124) 16 O ( 0.000000, 0.000000, -0.008111) 17 O ( 0.000000, 0.000000, -0.008075) 18 O ( 0.000000, 0.000000, -0.006943) 19 O ( 0.000000, 0.000000, -0.006861) 20 O ( 0.000000, 0.000000, -0.001278) 21 O ( 0.000000, 0.000000, -0.001165) 22 O ( 0.000000, 0.000000, 0.023455) 23 O ( 0.000000, 0.000000, 0.047113) 24 O ( 0.000000, 0.000000, -0.001604) 25 O ( 0.000000, 0.000000, -0.002334) 26 O ( 0.000000, 0.000000, -0.112259) 27 O ( 0.000000, 0.000000, 0.082963) 28 O ( 0.000000, 0.000000, 0.001712) 29 O ( 0.000000, 0.000000, 0.024880) 30 O ( 0.000000, 0.000000, -0.009661) 31 O ( 0.000000, 0.000000, -0.009297) 32 O ( 0.000000, 0.000000, -0.007665) 33 O ( 0.000000, 0.000000, 0.000194) 34 O ( 0.000000, 0.000000, -0.000903) 35 O ( 0.000000, 0.000000, -0.000645) 36 O ( 0.000000, 0.000000, 0.051327) 37 O ( 0.000000, 0.000000, 0.008245) 38 O ( 0.000000, 0.000000, -0.000177) 39 O ( 0.000000, 0.000000, -0.001029) 40 O ( 0.000000, 0.000000, 0.231207) 41 O ( 0.000000, 0.000000, -0.009362) 42 O ( 0.000000, 0.000000, 0.009922) 43 O ( 0.000000, 0.000000, 0.139702) 44 O ( 0.000000, 0.000000, 0.135575) 45 O ( 0.000000, 0.000000, 0.135931) 46 Ru ( 0.000000, 0.000000, -0.155671) 47 Ru ( 0.000000, 0.000000, 0.562317) 48 Ru ( 0.000000, 0.000000, -0.067198) 49 Ru ( 0.000000, 0.000000, 0.004372) 50 Ru ( 0.000000, 0.000000, 0.104147) 51 Ru ( 0.000000, 0.000000, -0.205743) 52 Ru ( 0.000000, 0.000000, 0.076077) 53 Ru ( 0.000000, 0.000000, -0.930638) 54 Ru ( 0.000000, 0.000000, -0.113268) 55 Ru ( 0.000000, 0.000000, 0.551001) 56 Ru ( 0.000000, 0.000000, -0.064384) 57 Ru ( 0.000000, 0.000000, 0.025404) 58 Ru ( 0.000000, 0.000000, 0.076390) 59 Ru ( 0.000000, 0.000000, -0.026958) 60 Ru ( 0.000000, 0.000000, -0.123908) 61 Ru ( 0.000000, 0.000000, 0.572490) 62 Ru ( 0.000000, 0.000000, -0.090270) 63 Ru ( 0.000000, 0.000000, 0.031451) 64 Ru ( 0.000000, 0.000000, -0.119795) 65 Ru ( 0.000000, 0.000000, 0.062685) 66 Ru ( 0.000000, 0.000000, -0.157749) 67 O ( 0.000000, 0.000000, -0.050122) 68 O ( 0.000000, 0.000000, 0.003459) 69 O ( 0.000000, 0.000000, 0.030836) 70 Ni ( 0.000000, 0.000000, 0.745646) 71 Ni ( 0.000000, 0.000000, 0.582887) 72 Ni ( 0.000000, 0.000000, 1.145081) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +393.115784 Potential: -544.727689 External: +0.000000 XC: -383.829377 Entropy (-ST): -1.619247 Local: +23.846189 -------------------------- Free energy: -513.214340 Extrapolated: -512.404717 Dipole-layer corrected work functions: 5.651648, 6.780688 eV Spin contamination: 3.075682 electrons Fermi level: -6.21617 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.39883 0.28712 -6.20406 0.15659 0 338 -6.35747 0.26808 -6.16296 0.12334 0 339 -6.29891 0.23194 -6.15137 0.11448 0 340 -6.27652 0.21548 -6.11329 0.08777 1 337 -6.36774 0.27330 -6.17643 0.13398 1 338 -6.34103 0.25902 -6.14545 0.11008 1 339 -6.28981 0.22540 -6.10270 0.08110 1 340 -6.23276 0.18046 -6.07196 0.06374 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00462 0.02115 -0.37155 1 O -0.00305 0.01827 0.42388 2 O -0.47450 -0.00187 -0.67073 3 O 0.47535 -0.00514 -0.67035 4 O 0.00573 -0.01419 -0.02385 5 O -0.06473 -0.02726 0.59554 6 O -0.03465 0.00619 -0.05913 7 O 0.03671 0.00610 -0.05611 8 O -0.00390 0.01942 0.01867 9 O -0.01910 0.00137 0.02958 10 O -0.00236 -0.00060 0.01019 11 O 0.00406 0.02366 0.02418 12 O 0.03937 0.00156 0.00709 13 O -0.01203 0.01629 0.00192 14 O 0.00125 -0.01786 -0.35539 15 O -0.00630 0.00424 0.37844 16 O -0.47348 0.00274 -0.67089 17 O 0.47674 0.00643 -0.67173 18 O -0.02116 0.00458 -0.08315 19 O -0.04343 -0.12280 0.27439 20 O -0.05345 0.00090 -0.03317 21 O 0.04665 -0.01403 -0.06173 22 O -0.00001 -0.03307 -0.03340 23 O -0.01241 -0.04329 -0.01032 24 O -0.01425 -0.01411 0.03203 25 O -0.01601 -0.00631 0.01682 26 O 0.02919 0.03023 -0.02588 27 O 0.11589 0.00472 0.00526 28 O -0.00103 -0.01715 -0.34392 29 O -0.00021 -0.01328 0.42503 30 O -0.47114 -0.00099 -0.67429 31 O 0.47602 -0.00055 -0.67156 32 O -0.01848 -0.00867 -0.01128 33 O -0.06066 0.06892 0.43470 34 O -0.00694 -0.01034 -0.05915 35 O 0.00632 0.00328 -0.08314 36 O -0.03769 0.00798 -0.01307 37 O -0.00143 0.06097 0.03027 38 O -0.00392 -0.00439 -0.01457 39 O -0.00656 -0.03439 -0.06293 40 O 0.00051 -0.01186 0.00680 41 O -0.03871 0.02348 0.04071 42 O -0.03116 0.02604 0.00858 43 O -0.00025 -0.00325 1.50732 44 O -0.00137 -0.00154 1.51726 45 O 0.00320 0.00574 1.50395 46 Ru -0.00315 0.00489 1.65925 47 Ru 0.00237 0.00648 -2.44332 48 Ru 0.00929 -0.07224 0.26596 49 Ru 0.00915 -0.02468 -0.27382 50 Ru 0.01537 0.01235 0.00360 51 Ru -0.00355 -0.00471 0.00417 52 Ru 0.07983 0.01362 -0.03461 53 Ru -0.00360 -0.02575 0.04945 54 Ru -0.00014 -0.00127 1.65924 55 Ru -0.00657 -0.00458 -2.43213 56 Ru 0.02157 -0.00467 0.35074 57 Ru 0.01313 0.01239 -0.36955 58 Ru -0.00584 -0.00744 0.00182 59 Ru -0.01550 0.00627 0.01394 60 Ru 0.00064 -0.00303 1.65200 61 Ru -0.00779 -0.00480 -2.45286 62 Ru 0.00609 0.05850 0.30014 63 Ru 0.03721 0.04004 -0.30688 64 Ru -0.00330 -0.02473 -0.01788 65 Ru 0.00862 -0.00024 0.02935 66 Ru 0.00064 -0.03407 -0.06946 67 O -0.03018 -0.02488 0.04199 68 O 0.00151 0.05769 0.03251 69 O -0.04400 -0.05136 0.01786 70 Ni 0.02659 0.01255 -0.03885 71 Ni 0.06255 -0.00157 -0.01056 72 Ni 0.02494 -0.01790 0.15220 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Oi O O Ru ONi O O O O NiO Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197315 -0.006286 20.161831 ( 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 0.005265 0.003881 23.386651 ( 0.0000, 0.0000, 0.0000) 9 O 3.201087 0.005892 22.719154 ( 0.0000, 0.0000, 0.0000) 10 O 1.221044 1.542429 21.418572 ( 0.0000, 0.0000, 0.0000) 11 O 5.147737 1.545430 21.419839 ( 0.0000, 0.0000, 0.0000) 12 O 0.024286 0.150750 25.882869 ( 0.0000, 0.0000, 0.0000) 13 O 4.445045 1.530201 24.720835 ( 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 3.193753 3.103084 20.164872 ( 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 -0.002830 3.118211 23.356448 ( 0.0000, 0.0000, 0.0000) 23 O 3.158354 3.103963 22.555398 ( 0.0000, 0.0000, 0.0000) 24 O 1.228485 4.651205 21.368182 ( 0.0000, 0.0000, 0.0000) 25 O 5.134102 4.657671 21.402032 ( 0.0000, 0.0000, 0.0000) 26 O 0.063229 3.134329 25.766807 ( 0.0000, 0.0000, 0.0000) 27 O 4.219928 4.696063 24.624330 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.190632 6.221230 20.165783 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.071836 6.138884 23.304866 ( 0.0000, 0.0000, 0.0000) 37 O 3.157443 6.193610 22.715446 ( 0.0000, 0.0000, 0.0000) 38 O 1.235894 7.777983 21.419234 ( 0.0000, 0.0000, 0.0000) 39 O 5.127776 7.763574 21.450280 ( 0.0000, 0.0000, 0.0000) 40 O 0.176418 6.111379 25.670408 ( 0.0000, 0.0000, 0.0000) 41 O 4.472789 7.733830 24.672782 ( 0.0000, 0.0000, 0.0000) 42 O 2.019701 7.814294 24.571997 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.015400 -0.012141 21.465743 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184280 1.514125 21.434458 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.224410 0.033257 24.954247 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.029902 1.567843 24.782551 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.015710 3.109976 21.428273 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.174866 4.687188 21.425575 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.020455 6.209091 21.439055 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.169845 7.773878 21.472588 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.230856 6.283449 24.925784 ( 0.0000, 0.0000, 0.0000) 67 O 2.951854 6.142783 26.577380 ( 0.0000, 0.0000, 0.0000) 68 O 3.211999 -0.078825 26.636029 ( 0.0000, 0.0000, 0.0000) 69 O 2.029396 1.568726 24.733739 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.058144 7.691717 24.605850 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.114216 4.677419 24.544403 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.234187 3.089114 24.447475 ( 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 11:52:46 -3.32 +inf -512.405218 3 1 +3.2418 iter: 2 11:53:46 -3.96 -3.47 -512.490710 3 1 +3.2351 iter: 3 11:54:47 -4.20 -2.69 -512.404717 3 1 +3.2504 iter: 4 11:55:47 -4.76 -3.40 -512.407381 3 1 +3.2300 iter: 5 11:56:48 -5.24 -3.61 -512.407749 3 1 +3.2469 iter: 6 11:57:49 -5.58 -3.80 -512.406603 3 1 +3.2373 iter: 7 11:58:49 -5.91 -3.89 -512.407167 2 1 +3.2356 iter: 8 11:59:49 -6.07 -4.13 -512.407853 2 1 +3.2377 iter: 9 12:00:50 -6.58 -4.05 -512.407132 2 1 +3.2370 iter: 10 12:01:50 -6.73 -4.26 -512.407975 2 1 +3.2375 iter: 11 12:02:50 -6.47 -3.99 -512.407193 2 1 +3.2382 iter: 12 12:03:50 -6.51 -4.34 -512.406993 2 1 +3.2337 iter: 13 12:04:50 -6.96 -4.38 -512.407059 2 1 +3.2366 iter: 14 12:05:51 -6.83 -4.26 -512.407275 2 1 +3.2369 iter: 15 12:06:51 -6.87 -4.77 -512.407296 2 1 +3.2368 iter: 16 12:07:51 -7.56 -4.87 -512.407168 2 1 +3.2368 Converged after 16 iterations. Dipole moment: (-69.050357, -51.200685, -0.372542) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.235853) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002448) 1 O ( 0.000000, 0.000000, 0.026092) 2 O ( 0.000000, 0.000000, -0.009328) 3 O ( 0.000000, 0.000000, -0.009127) 4 O ( 0.000000, 0.000000, -0.017516) 5 O ( 0.000000, 0.000000, -0.003053) 6 O ( 0.000000, 0.000000, -0.000819) 7 O ( 0.000000, 0.000000, -0.000478) 8 O ( 0.000000, 0.000000, 0.010967) 9 O ( 0.000000, 0.000000, -0.000693) 10 O ( 0.000000, 0.000000, 0.003427) 11 O ( 0.000000, 0.000000, 0.002093) 12 O ( 0.000000, 0.000000, -0.238092) 13 O ( 0.000000, 0.000000, 0.067149) 14 O ( 0.000000, 0.000000, 0.002585) 15 O ( 0.000000, 0.000000, 0.024172) 16 O ( 0.000000, 0.000000, -0.008203) 17 O ( 0.000000, 0.000000, -0.008171) 18 O ( 0.000000, 0.000000, -0.006991) 19 O ( 0.000000, 0.000000, -0.006932) 20 O ( 0.000000, 0.000000, -0.001270) 21 O ( 0.000000, 0.000000, -0.001174) 22 O ( 0.000000, 0.000000, 0.023690) 23 O ( 0.000000, 0.000000, 0.047263) 24 O ( 0.000000, 0.000000, -0.001594) 25 O ( 0.000000, 0.000000, -0.002293) 26 O ( 0.000000, 0.000000, -0.111895) 27 O ( 0.000000, 0.000000, 0.082716) 28 O ( 0.000000, 0.000000, 0.001729) 29 O ( 0.000000, 0.000000, 0.024919) 30 O ( 0.000000, 0.000000, -0.009763) 31 O ( 0.000000, 0.000000, -0.009399) 32 O ( 0.000000, 0.000000, -0.007628) 33 O ( 0.000000, 0.000000, 0.000153) 34 O ( 0.000000, 0.000000, -0.000897) 35 O ( 0.000000, 0.000000, -0.000646) 36 O ( 0.000000, 0.000000, 0.051758) 37 O ( 0.000000, 0.000000, 0.008269) 38 O ( 0.000000, 0.000000, -0.000173) 39 O ( 0.000000, 0.000000, -0.001019) 40 O ( 0.000000, 0.000000, 0.232353) 41 O ( 0.000000, 0.000000, -0.009007) 42 O ( 0.000000, 0.000000, 0.009901) 43 O ( 0.000000, 0.000000, 0.140059) 44 O ( 0.000000, 0.000000, 0.135836) 45 O ( 0.000000, 0.000000, 0.136288) 46 Ru ( 0.000000, 0.000000, -0.156716) 47 Ru ( 0.000000, 0.000000, 0.563099) 48 Ru ( 0.000000, 0.000000, -0.067487) 49 Ru ( 0.000000, 0.000000, 0.004731) 50 Ru ( 0.000000, 0.000000, 0.104425) 51 Ru ( 0.000000, 0.000000, -0.205786) 52 Ru ( 0.000000, 0.000000, 0.076299) 53 Ru ( 0.000000, 0.000000, -0.931789) 54 Ru ( 0.000000, 0.000000, -0.114100) 55 Ru ( 0.000000, 0.000000, 0.552280) 56 Ru ( 0.000000, 0.000000, -0.064808) 57 Ru ( 0.000000, 0.000000, 0.025656) 58 Ru ( 0.000000, 0.000000, 0.076013) 59 Ru ( 0.000000, 0.000000, -0.025845) 60 Ru ( 0.000000, 0.000000, -0.125102) 61 Ru ( 0.000000, 0.000000, 0.574367) 62 Ru ( 0.000000, 0.000000, -0.090765) 63 Ru ( 0.000000, 0.000000, 0.031510) 64 Ru ( 0.000000, 0.000000, -0.119184) 65 Ru ( 0.000000, 0.000000, 0.062967) 66 Ru ( 0.000000, 0.000000, -0.157064) 67 O ( 0.000000, 0.000000, -0.050254) 68 O ( 0.000000, 0.000000, 0.003143) 69 O ( 0.000000, 0.000000, 0.030611) 70 Ni ( 0.000000, 0.000000, 0.749639) 71 Ni ( 0.000000, 0.000000, 0.582736) 72 Ni ( 0.000000, 0.000000, 1.146415) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +392.534252 Potential: -544.249129 External: +0.000000 XC: -383.731688 Entropy (-ST): -1.619580 Local: +23.849187 -------------------------- Free energy: -513.216958 Extrapolated: -512.407168 Dipole-layer corrected work functions: 5.651889, 6.782149 eV Spin contamination: 3.078910 electrons Fermi level: -6.21702 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.39967 0.28712 -6.20486 0.15655 0 338 -6.35861 0.26823 -6.16385 0.12338 0 339 -6.30022 0.23226 -6.15208 0.11437 0 340 -6.27836 0.21624 -6.11428 0.08786 1 337 -6.36891 0.27346 -6.17753 0.13418 1 338 -6.34234 0.25928 -6.14616 0.10997 1 339 -6.29040 0.22521 -6.10323 0.08090 1 340 -6.23318 0.18011 -6.07253 0.06360 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00472 0.02127 -0.37160 1 O -0.00300 0.01817 0.42345 2 O -0.47472 -0.00193 -0.67090 3 O 0.47563 -0.00512 -0.67051 4 O 0.00587 -0.01063 -0.02171 5 O -0.06441 -0.02634 0.59303 6 O -0.03421 0.00569 -0.06011 7 O 0.03613 0.00514 -0.05832 8 O -0.00320 0.01397 0.01179 9 O -0.01619 0.00600 0.01468 10 O -0.00339 -0.00332 0.00919 11 O 0.00003 0.01857 0.02184 12 O 0.03365 0.01563 0.01812 13 O 0.01983 0.00616 0.00892 14 O 0.00115 -0.01839 -0.35554 15 O -0.00612 0.00436 0.37975 16 O -0.47375 0.00274 -0.67102 17 O 0.47703 0.00640 -0.67184 18 O -0.01858 0.00747 -0.04074 19 O -0.04465 -0.12362 0.27359 20 O -0.05305 0.00095 -0.03387 21 O 0.04589 -0.01369 -0.06320 22 O -0.00151 -0.02680 -0.01663 23 O -0.01944 -0.02965 0.03577 24 O -0.00901 -0.00967 0.02819 25 O -0.01922 -0.00575 0.01467 26 O 0.02767 0.03703 -0.02409 27 O 0.04126 0.01370 0.01460 28 O -0.00108 -0.01709 -0.34418 29 O -0.00009 -0.01337 0.42482 30 O -0.47165 -0.00095 -0.67442 31 O 0.47654 -0.00054 -0.67170 32 O -0.01883 -0.00877 -0.00632 33 O -0.05920 0.06569 0.43330 34 O -0.00787 -0.01032 -0.05745 35 O 0.00677 0.00338 -0.08230 36 O -0.02886 -0.01156 -0.00288 37 O -0.00216 0.03524 0.04759 38 O 0.00120 -0.00391 -0.01364 39 O -0.01758 -0.02535 -0.05466 40 O 0.01022 -0.01715 -0.00594 41 O -0.05313 -0.00652 0.04291 42 O -0.01024 0.01771 0.00916 43 O -0.00015 -0.00346 1.50660 44 O -0.00133 -0.00158 1.51689 45 O 0.00316 0.00605 1.50313 46 Ru -0.00317 0.00499 1.65920 47 Ru 0.00221 0.00634 -2.44436 48 Ru 0.00905 -0.07083 0.26845 49 Ru 0.00933 -0.02483 -0.27683 50 Ru 0.01927 0.00807 0.01254 51 Ru -0.00283 -0.01308 0.00952 52 Ru 0.03495 0.03472 -0.00182 53 Ru -0.00230 -0.02181 0.02799 54 Ru -0.00017 -0.00136 1.65920 55 Ru -0.00671 -0.00449 -2.43325 56 Ru 0.02138 -0.00478 0.34502 57 Ru 0.01372 0.01299 -0.37178 58 Ru -0.01058 -0.00763 0.00804 59 Ru -0.00280 0.00151 0.01333 60 Ru 0.00060 -0.00306 1.65180 61 Ru -0.00786 -0.00468 -2.45391 62 Ru 0.00564 0.05661 0.30372 63 Ru 0.03758 0.03954 -0.30866 64 Ru -0.00347 -0.02314 -0.02518 65 Ru 0.00120 0.00963 0.02905 66 Ru 0.06128 -0.03494 -0.02722 67 O -0.03514 -0.03857 -0.00408 68 O -0.00278 0.05237 0.00392 69 O -0.01546 -0.05737 0.02548 70 Ni 0.00963 0.01926 -0.03323 71 Ni 0.04464 0.00953 -0.01562 72 Ni 0.02494 0.00898 0.07566 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Oi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196562 -0.005365 20.162030 ( 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 0.002603 0.005113 23.388021 ( 0.0000, 0.0000, 0.0000) 9 O 3.202317 0.005154 22.720373 ( 0.0000, 0.0000, 0.0000) 10 O 1.220634 1.542145 21.417156 ( 0.0000, 0.0000, 0.0000) 11 O 5.146362 1.544147 21.418078 ( 0.0000, 0.0000, 0.0000) 12 O 0.029682 0.154633 25.888623 ( 0.0000, 0.0000, 0.0000) 13 O 4.444967 1.530562 24.723248 ( 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 3.192387 3.102132 20.164731 ( 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 -0.002407 3.114736 23.354017 ( 0.0000, 0.0000, 0.0000) 23 O 3.158045 3.103184 22.562088 ( 0.0000, 0.0000, 0.0000) 24 O 1.226120 4.648963 21.368684 ( 0.0000, 0.0000, 0.0000) 25 O 5.132522 4.656436 21.400795 ( 0.0000, 0.0000, 0.0000) 26 O 0.066351 3.137075 25.765670 ( 0.0000, 0.0000, 0.0000) 27 O 4.226857 4.696959 24.622134 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.189246 6.219375 20.166082 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.069715 6.139202 23.303218 ( 0.0000, 0.0000, 0.0000) 37 O 3.155368 6.195296 22.715048 ( 0.0000, 0.0000, 0.0000) 38 O 1.235058 7.778224 21.418399 ( 0.0000, 0.0000, 0.0000) 39 O 5.127596 7.763082 21.449076 ( 0.0000, 0.0000, 0.0000) 40 O 0.182414 6.111189 25.669106 ( 0.0000, 0.0000, 0.0000) 41 O 4.474053 7.734498 24.681796 ( 0.0000, 0.0000, 0.0000) 42 O 2.019502 7.816233 24.572112 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.016138 -0.011997 21.465626 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183376 1.514093 21.437020 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.226252 0.032420 24.956843 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.029904 1.567621 24.785116 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.017135 3.108665 21.426266 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.172678 4.685390 21.427223 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.021359 6.208006 21.438163 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.169423 7.774444 21.472155 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.228779 6.281114 24.921463 ( 0.0000, 0.0000, 0.0000) 67 O 2.940771 6.138277 26.572298 ( 0.0000, 0.0000, 0.0000) 68 O 3.214282 -0.071341 26.639128 ( 0.0000, 0.0000, 0.0000) 69 O 2.028237 1.567453 24.732879 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.059868 7.691617 24.606270 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.106270 4.676305 24.542707 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.236751 3.088819 24.460961 ( 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 12:10:06 -2.62 +inf -512.464644 2 1 +3.2670 iter: 2 12:11:07 -2.72 -2.77 -517.266889 3 1 +2.5565 iter: 3 12:12:08 -2.75 -1.72 -512.345772 3 1 +3.1232 iter: 4 12:13:09 -3.42 -3.24 -512.404261 2 1 +3.2071 iter: 5 12:14:09 -3.81 -3.46 -512.405691 3 1 +3.2024 iter: 6 12:15:09 -4.27 -3.41 -512.408745 3 1 +3.2432 iter: 7 12:16:10 -4.53 -3.43 -512.410146 3 1 +3.2552 iter: 8 12:17:10 -5.04 -3.58 -512.410250 2 1 +3.2563 iter: 9 12:18:11 -5.43 -3.72 -512.409063 2 1 +3.2603 iter: 10 12:19:11 -5.69 -3.63 -512.411676 2 1 +3.2641 iter: 11 12:20:10 -5.70 -3.64 -512.408477 3 1 +3.2455 iter: 12 12:21:11 -6.02 -3.72 -512.409405 3 1 +3.2553 iter: 13 12:22:12 -6.36 -3.89 -512.408940 2 1 +3.2524 iter: 14 12:23:12 -6.13 -3.96 -512.409546 2 1 +3.2564 iter: 15 12:24:13 -5.82 -4.11 -512.411328 2 1 +3.2569 iter: 16 12:25:13 -6.30 -3.68 -512.410224 2 1 +3.2574 iter: 17 12:26:13 -6.60 -3.87 -512.409999 2 1 +3.2622 iter: 18 12:27:13 -6.62 -4.01 -512.409160 2 1 +3.2585 iter: 19 12:28:13 -6.85 -4.18 -512.409339 2 1 +3.2598 iter: 20 12:29:14 -6.79 -4.14 -512.409338 2 1 +3.2577 iter: 21 12:30:14 -6.51 -4.31 -512.408754 2 1 +3.2575 iter: 22 12:31:14 -6.42 -3.92 -512.409519 2 1 +3.2578 iter: 23 12:32:14 -7.03 -4.49 -512.409477 2 1 +3.2593 iter: 24 12:33:14 -7.51 -4.59 -512.409448 2 1 +3.2590 Converged after 24 iterations. Dipole moment: (-69.350859, -51.966020, -0.371875) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.256013) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002486) 1 O ( 0.000000, 0.000000, 0.026041) 2 O ( 0.000000, 0.000000, -0.009355) 3 O ( 0.000000, 0.000000, -0.009156) 4 O ( 0.000000, 0.000000, -0.017401) 5 O ( 0.000000, 0.000000, -0.002966) 6 O ( 0.000000, 0.000000, -0.000808) 7 O ( 0.000000, 0.000000, -0.000483) 8 O ( 0.000000, 0.000000, 0.010740) 9 O ( 0.000000, 0.000000, -0.000642) 10 O ( 0.000000, 0.000000, 0.003361) 11 O ( 0.000000, 0.000000, 0.002203) 12 O ( 0.000000, 0.000000, -0.237459) 13 O ( 0.000000, 0.000000, 0.066782) 14 O ( 0.000000, 0.000000, 0.002583) 15 O ( 0.000000, 0.000000, 0.024170) 16 O ( 0.000000, 0.000000, -0.008243) 17 O ( 0.000000, 0.000000, -0.008213) 18 O ( 0.000000, 0.000000, -0.006962) 19 O ( 0.000000, 0.000000, -0.006992) 20 O ( 0.000000, 0.000000, -0.001245) 21 O ( 0.000000, 0.000000, -0.001191) 22 O ( 0.000000, 0.000000, 0.023733) 23 O ( 0.000000, 0.000000, 0.047775) 24 O ( 0.000000, 0.000000, -0.001565) 25 O ( 0.000000, 0.000000, -0.002243) 26 O ( 0.000000, 0.000000, -0.110986) 27 O ( 0.000000, 0.000000, 0.081913) 28 O ( 0.000000, 0.000000, 0.001749) 29 O ( 0.000000, 0.000000, 0.024888) 30 O ( 0.000000, 0.000000, -0.009800) 31 O ( 0.000000, 0.000000, -0.009442) 32 O ( 0.000000, 0.000000, -0.007457) 33 O ( 0.000000, 0.000000, 0.000053) 34 O ( 0.000000, 0.000000, -0.000879) 35 O ( 0.000000, 0.000000, -0.000654) 36 O ( 0.000000, 0.000000, 0.053053) 37 O ( 0.000000, 0.000000, 0.008257) 38 O ( 0.000000, 0.000000, -0.000142) 39 O ( 0.000000, 0.000000, -0.000961) 40 O ( 0.000000, 0.000000, 0.233237) 41 O ( 0.000000, 0.000000, -0.007970) 42 O ( 0.000000, 0.000000, 0.009958) 43 O ( 0.000000, 0.000000, 0.139924) 44 O ( 0.000000, 0.000000, 0.135607) 45 O ( 0.000000, 0.000000, 0.136104) 46 Ru ( 0.000000, 0.000000, -0.157656) 47 Ru ( 0.000000, 0.000000, 0.563060) 48 Ru ( 0.000000, 0.000000, -0.067839) 49 Ru ( 0.000000, 0.000000, 0.005047) 50 Ru ( 0.000000, 0.000000, 0.105229) 51 Ru ( 0.000000, 0.000000, -0.204252) 52 Ru ( 0.000000, 0.000000, 0.075296) 53 Ru ( 0.000000, 0.000000, -0.929938) 54 Ru ( 0.000000, 0.000000, -0.114811) 55 Ru ( 0.000000, 0.000000, 0.552491) 56 Ru ( 0.000000, 0.000000, -0.064928) 57 Ru ( 0.000000, 0.000000, 0.025733) 58 Ru ( 0.000000, 0.000000, 0.075011) 59 Ru ( 0.000000, 0.000000, -0.022361) 60 Ru ( 0.000000, 0.000000, -0.126288) 61 Ru ( 0.000000, 0.000000, 0.575059) 62 Ru ( 0.000000, 0.000000, -0.091454) 63 Ru ( 0.000000, 0.000000, 0.031647) 64 Ru ( 0.000000, 0.000000, -0.117386) 65 Ru ( 0.000000, 0.000000, 0.061947) 66 Ru ( 0.000000, 0.000000, -0.153994) 67 O ( 0.000000, 0.000000, -0.049683) 68 O ( 0.000000, 0.000000, 0.002381) 69 O ( 0.000000, 0.000000, 0.030279) 70 Ni ( 0.000000, 0.000000, 0.754822) 71 Ni ( 0.000000, 0.000000, 0.581125) 72 Ni ( 0.000000, 0.000000, 1.148130) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.735232 Potential: -543.596022 External: +0.000000 XC: -383.593413 Entropy (-ST): -1.620579 Local: +23.855045 -------------------------- Free energy: -513.219738 Extrapolated: -512.409448 Dipole-layer corrected work functions: 5.651189, 6.779425 eV Spin contamination: 3.067430 electrons Fermi level: -6.21531 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.39687 0.28668 -6.20314 0.15654 0 338 -6.35740 0.26849 -6.16237 0.12356 0 339 -6.29911 0.23269 -6.15007 0.11415 0 340 -6.27841 0.21758 -6.11285 0.08805 1 337 -6.36806 0.27388 -6.17538 0.13383 1 338 -6.34223 0.26021 -6.14373 0.10944 1 339 -6.28840 0.22500 -6.10177 0.08106 1 340 -6.23155 0.18018 -6.07068 0.06353 Gap: 0.024 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00487 0.02102 -0.37110 1 O -0.00279 0.01766 0.42274 2 O -0.47463 -0.00189 -0.67051 3 O 0.47567 -0.00493 -0.67001 4 O 0.01117 -0.01691 -0.02505 5 O -0.06542 -0.02964 0.59181 6 O -0.03322 0.00617 -0.06063 7 O 0.03484 0.00435 -0.06138 8 O 0.01307 -0.00049 0.00819 9 O -0.02082 0.01616 0.00627 10 O -0.00122 -0.00649 0.02262 11 O -0.00049 0.02965 0.03918 12 O 0.01375 -0.01265 -0.01723 13 O 0.05399 -0.00480 0.00422 14 O 0.00098 -0.01992 -0.35445 15 O -0.00556 0.00441 0.38058 16 O -0.47359 0.00275 -0.67060 17 O 0.47701 0.00635 -0.67134 18 O -0.01112 0.01190 0.00504 19 O -0.05016 -0.12614 0.25571 20 O -0.05276 0.00018 -0.03334 21 O 0.04462 -0.01396 -0.06541 22 O -0.00371 -0.01287 0.01585 23 O -0.02788 -0.01305 0.02482 24 O 0.01304 0.00710 0.03051 25 O -0.01247 -0.00014 0.02683 26 O 0.01098 0.01112 -0.01899 27 O 0.00085 0.02410 0.03821 28 O -0.00127 -0.01652 -0.34317 29 O 0.00055 -0.01322 0.42339 30 O -0.47168 -0.00103 -0.67392 31 O 0.47670 -0.00073 -0.67116 32 O -0.01396 0.00502 0.00873 33 O -0.06113 0.06206 0.42855 34 O -0.00927 -0.01131 -0.05346 35 O 0.00727 0.00290 -0.08154 36 O -0.02016 -0.01785 0.02030 37 O 0.01127 0.00591 0.05963 38 O 0.00241 -0.00932 -0.00870 39 O -0.02543 -0.02236 -0.04819 40 O -0.04395 -0.03197 0.00020 41 O -0.07316 -0.06097 0.01230 42 O 0.01612 0.00894 0.00986 43 O -0.00007 -0.00345 1.50805 44 O -0.00118 -0.00163 1.51862 45 O 0.00316 0.00626 1.50411 46 Ru -0.00333 0.00509 1.66009 47 Ru 0.00194 0.00596 -2.44318 48 Ru 0.00849 -0.06580 0.27594 49 Ru 0.01041 -0.02624 -0.28042 50 Ru 0.02061 -0.00401 0.02058 51 Ru -0.00502 -0.00366 0.01873 52 Ru -0.01158 0.04759 0.00273 53 Ru 0.01187 -0.00708 0.00691 54 Ru -0.00032 -0.00154 1.65973 55 Ru -0.00737 -0.00361 -2.43144 56 Ru 0.02052 -0.00617 0.35207 57 Ru 0.01611 0.01526 -0.37653 58 Ru -0.01621 -0.00836 0.02956 59 Ru 0.00680 -0.00320 0.02003 60 Ru 0.00040 -0.00299 1.65201 61 Ru -0.00824 -0.00488 -2.45221 62 Ru 0.00451 0.05153 0.31399 63 Ru 0.03861 0.04076 -0.30907 64 Ru -0.00864 -0.01261 -0.02600 65 Ru -0.00450 0.00288 0.03630 66 Ru 0.12934 -0.01414 0.01389 67 O -0.05177 -0.06009 -0.04342 68 O -0.03208 0.01476 -0.00394 69 O 0.03137 -0.04856 0.04011 70 Ni -0.01167 0.02635 -0.03160 71 Ni -0.00356 0.02230 -0.02260 72 Ni 0.01497 0.03181 -0.03159 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Oi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196645 -0.005603 20.161552 ( 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 0.002506 0.005222 23.388344 ( 0.0000, 0.0000, 0.0000) 9 O 3.202180 0.005348 22.720543 ( 0.0000, 0.0000, 0.0000) 10 O 1.220546 1.541995 21.417291 ( 0.0000, 0.0000, 0.0000) 11 O 5.146167 1.544430 21.418428 ( 0.0000, 0.0000, 0.0000) 12 O 0.030613 0.155055 25.889039 ( 0.0000, 0.0000, 0.0000) 13 O 4.445867 1.530591 24.723535 ( 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 3.192026 3.102178 20.164553 ( 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 -0.002513 3.113987 23.353920 ( 0.0000, 0.0000, 0.0000) 23 O 3.157631 3.102836 22.563234 ( 0.0000, 0.0000, 0.0000) 24 O 1.226057 4.648833 21.369160 ( 0.0000, 0.0000, 0.0000) 25 O 5.132103 4.656313 21.401048 ( 0.0000, 0.0000, 0.0000) 26 O 0.066822 3.137449 25.765290 ( 0.0000, 0.0000, 0.0000) 27 O 4.227764 4.697453 24.622319 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.188863 6.219295 20.166217 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.069128 6.139019 23.303313 ( 0.0000, 0.0000, 0.0000) 37 O 3.155257 6.195587 22.715781 ( 0.0000, 0.0000, 0.0000) 38 O 1.234978 7.778119 21.418188 ( 0.0000, 0.0000, 0.0000) 39 O 5.127113 7.762705 21.448311 ( 0.0000, 0.0000, 0.0000) 40 O 0.182461 6.110616 25.668938 ( 0.0000, 0.0000, 0.0000) 41 O 4.472843 7.733424 24.683292 ( 0.0000, 0.0000, 0.0000) 42 O 2.019656 7.816592 24.572213 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.015884 -0.012027 21.465963 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183159 1.514006 21.437606 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.226380 0.033133 24.957172 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.030176 1.567504 24.785472 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.017581 3.108374 21.426459 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.172526 4.685115 21.427633 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.021613 6.207648 21.437626 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.169284 7.774578 21.472669 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.230590 6.280535 24.921059 ( 0.0000, 0.0000, 0.0000) 67 O 2.938671 6.136926 26.571081 ( 0.0000, 0.0000, 0.0000) 68 O 3.214077 -0.070201 26.639539 ( 0.0000, 0.0000, 0.0000) 69 O 2.028685 1.566359 24.733262 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.059868 7.692108 24.605866 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.105326 4.676563 24.542150 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.237250 3.089430 24.462522 ( 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 12:35:31 -3.93 +inf -512.421001 3 1 +3.2806 iter: 2 12:36:31 -3.34 -3.00 -513.894444 3 1 +2.9406 iter: 3 12:37:32 -3.18 -2.03 -512.363093 3 1 +3.1042 iter: 4 12:38:33 -3.92 -3.23 -512.401537 3 1 +3.1988 iter: 5 12:39:33 -4.14 -3.44 -512.406301 2 1 +3.2417 iter: 6 12:40:33 -4.46 -3.96 -512.408312 2 1 +3.2519 iter: 7 12:41:34 -4.89 -3.98 -512.409940 2 1 +3.2625 iter: 8 12:42:34 -5.36 -4.06 -512.410146 2 1 +3.2648 iter: 9 12:43:34 -5.84 -4.09 -512.410496 2 1 +3.2661 iter: 10 12:44:35 -6.25 -4.20 -512.410892 2 1 +3.2661 iter: 11 12:45:35 -6.75 -4.23 -512.410305 2 1 +3.2671 iter: 12 12:46:35 -6.94 -4.18 -512.410641 2 1 +3.2655 iter: 13 12:47:35 -7.10 -4.36 -512.410927 2 1 +3.2685 iter: 14 12:48:36 -6.88 -4.32 -512.410500 2 1 +3.2673 iter: 15 12:49:36 -7.20 -4.75 -512.410340 2 1 +3.2668 iter: 16 12:50:36 -7.36 -4.68 -512.410430 2 1 +3.2672 iter: 17 12:51:36 -7.68 -4.92 -512.410542 2 1 +3.2679 Converged after 17 iterations. Dipole moment: (-69.395723, -52.111074, -0.371434) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.265142) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002501) 1 O ( 0.000000, 0.000000, 0.026035) 2 O ( 0.000000, 0.000000, -0.009354) 3 O ( 0.000000, 0.000000, -0.009155) 4 O ( 0.000000, 0.000000, -0.017418) 5 O ( 0.000000, 0.000000, -0.002971) 6 O ( 0.000000, 0.000000, -0.000799) 7 O ( 0.000000, 0.000000, -0.000479) 8 O ( 0.000000, 0.000000, 0.010751) 9 O ( 0.000000, 0.000000, -0.000572) 10 O ( 0.000000, 0.000000, 0.003330) 11 O ( 0.000000, 0.000000, 0.002214) 12 O ( 0.000000, 0.000000, -0.237478) 13 O ( 0.000000, 0.000000, 0.066767) 14 O ( 0.000000, 0.000000, 0.002605) 15 O ( 0.000000, 0.000000, 0.024166) 16 O ( 0.000000, 0.000000, -0.008256) 17 O ( 0.000000, 0.000000, -0.008227) 18 O ( 0.000000, 0.000000, -0.006944) 19 O ( 0.000000, 0.000000, -0.007029) 20 O ( 0.000000, 0.000000, -0.001239) 21 O ( 0.000000, 0.000000, -0.001193) 22 O ( 0.000000, 0.000000, 0.023742) 23 O ( 0.000000, 0.000000, 0.047858) 24 O ( 0.000000, 0.000000, -0.001567) 25 O ( 0.000000, 0.000000, -0.002220) 26 O ( 0.000000, 0.000000, -0.110588) 27 O ( 0.000000, 0.000000, 0.081481) 28 O ( 0.000000, 0.000000, 0.001730) 29 O ( 0.000000, 0.000000, 0.024878) 30 O ( 0.000000, 0.000000, -0.009814) 31 O ( 0.000000, 0.000000, -0.009460) 32 O ( 0.000000, 0.000000, -0.007475) 33 O ( 0.000000, 0.000000, -0.000046) 34 O ( 0.000000, 0.000000, -0.000873) 35 O ( 0.000000, 0.000000, -0.000651) 36 O ( 0.000000, 0.000000, 0.053683) 37 O ( 0.000000, 0.000000, 0.008289) 38 O ( 0.000000, 0.000000, -0.000173) 39 O ( 0.000000, 0.000000, -0.000955) 40 O ( 0.000000, 0.000000, 0.234880) 41 O ( 0.000000, 0.000000, -0.007542) 42 O ( 0.000000, 0.000000, 0.009973) 43 O ( 0.000000, 0.000000, 0.139906) 44 O ( 0.000000, 0.000000, 0.135542) 45 O ( 0.000000, 0.000000, 0.136060) 46 Ru ( 0.000000, 0.000000, -0.157481) 47 Ru ( 0.000000, 0.000000, 0.562319) 48 Ru ( 0.000000, 0.000000, -0.067864) 49 Ru ( 0.000000, 0.000000, 0.005182) 50 Ru ( 0.000000, 0.000000, 0.105613) 51 Ru ( 0.000000, 0.000000, -0.204243) 52 Ru ( 0.000000, 0.000000, 0.074499) 53 Ru ( 0.000000, 0.000000, -0.929135) 54 Ru ( 0.000000, 0.000000, -0.114510) 55 Ru ( 0.000000, 0.000000, 0.551847) 56 Ru ( 0.000000, 0.000000, -0.064963) 57 Ru ( 0.000000, 0.000000, 0.025572) 58 Ru ( 0.000000, 0.000000, 0.074217) 59 Ru ( 0.000000, 0.000000, -0.020477) 60 Ru ( 0.000000, 0.000000, -0.126536) 61 Ru ( 0.000000, 0.000000, 0.574654) 62 Ru ( 0.000000, 0.000000, -0.091797) 63 Ru ( 0.000000, 0.000000, 0.031522) 64 Ru ( 0.000000, 0.000000, -0.116370) 65 Ru ( 0.000000, 0.000000, 0.061158) 66 Ru ( 0.000000, 0.000000, -0.151827) 67 O ( 0.000000, 0.000000, -0.048834) 68 O ( 0.000000, 0.000000, 0.001744) 69 O ( 0.000000, 0.000000, 0.030310) 70 Ni ( 0.000000, 0.000000, 0.759277) 71 Ni ( 0.000000, 0.000000, 0.580416) 72 Ni ( 0.000000, 0.000000, 1.148788) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.847471 Potential: -543.696207 External: +0.000000 XC: -383.608493 Entropy (-ST): -1.620655 Local: +23.857015 -------------------------- Free energy: -513.220869 Extrapolated: -512.410542 Dipole-layer corrected work functions: 5.651339, 6.778237 eV Spin contamination: 3.060978 electrons Fermi level: -6.21479 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.39630 0.28666 -6.20264 0.15655 0 338 -6.35707 0.26859 -6.16176 0.12348 0 339 -6.29902 0.23298 -6.14935 0.11400 0 340 -6.27832 0.21790 -6.11221 0.08797 1 337 -6.36765 0.27394 -6.17437 0.13344 1 338 -6.34218 0.26047 -6.14320 0.10944 1 339 -6.28830 0.22531 -6.10120 0.08102 1 340 -6.23106 0.18020 -6.07001 0.06345 Gap: 0.025 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00500 0.02096 -0.37117 1 O -0.00295 0.01762 0.42345 2 O -0.47408 -0.00196 -0.67036 3 O 0.47512 -0.00495 -0.66984 4 O 0.00908 -0.01129 -0.00956 5 O -0.06499 -0.02913 0.59530 6 O -0.03354 0.00661 -0.06072 7 O 0.03508 0.00419 -0.06145 8 O 0.00818 -0.00092 0.00746 9 O -0.01516 0.01252 0.00566 10 O -0.00134 -0.00521 0.02035 11 O -0.00136 0.01981 0.03398 12 O 0.01341 -0.01068 -0.00517 13 O 0.03308 0.01042 0.00770 14 O 0.00099 -0.02008 -0.35506 15 O -0.00548 0.00430 0.38123 16 O -0.47303 0.00284 -0.67046 17 O 0.47648 0.00641 -0.67117 18 O -0.01085 0.01235 0.01530 19 O -0.05069 -0.12550 0.26196 20 O -0.05329 0.00057 -0.03297 21 O 0.04481 -0.01349 -0.06592 22 O 0.00270 -0.00715 0.01853 23 O -0.02723 -0.00837 -0.00441 24 O 0.00565 -0.00008 0.02836 25 O -0.00768 -0.00402 0.02534 26 O 0.01950 0.01794 -0.02752 27 O 0.02153 0.01272 0.03845 28 O -0.00135 -0.01646 -0.34338 29 O 0.00072 -0.01304 0.42423 30 O -0.47118 -0.00107 -0.67381 31 O 0.47621 -0.00079 -0.67103 32 O -0.01387 0.00090 0.01175 33 O -0.06156 0.06069 0.42679 34 O -0.00914 -0.01228 -0.05462 35 O 0.00704 0.00250 -0.08258 36 O -0.01545 -0.01340 0.00386 37 O 0.00920 0.00689 0.06227 38 O 0.00006 -0.00876 -0.00747 39 O -0.01472 -0.01805 -0.04273 40 O -0.03124 -0.01708 -0.00476 41 O -0.03441 -0.02653 0.01243 42 O 0.01292 0.01246 0.01438 43 O -0.00002 -0.00365 1.50717 44 O -0.00122 -0.00146 1.51772 45 O 0.00320 0.00631 1.50319 46 Ru -0.00335 0.00502 1.66007 47 Ru 0.00196 0.00585 -2.44357 48 Ru 0.00848 -0.06590 0.27384 49 Ru 0.01079 -0.02727 -0.27888 50 Ru 0.00498 -0.00564 0.00559 51 Ru -0.00201 -0.00607 -0.00035 52 Ru -0.01342 0.02259 0.00766 53 Ru 0.02220 0.00082 -0.00073 54 Ru -0.00031 -0.00161 1.65971 55 Ru -0.00754 -0.00367 -2.43161 56 Ru 0.01938 -0.00593 0.35311 57 Ru 0.01708 0.01442 -0.37644 58 Ru -0.00184 0.00042 0.02210 59 Ru 0.00227 -0.00151 0.01022 60 Ru 0.00040 -0.00284 1.65199 61 Ru -0.00831 -0.00469 -2.45256 62 Ru 0.00319 0.05080 0.31694 63 Ru 0.03851 0.04235 -0.30907 64 Ru -0.00737 -0.00732 -0.01317 65 Ru -0.00646 0.00338 0.02841 66 Ru 0.06258 -0.00924 0.01884 67 O -0.06740 -0.06674 -0.05607 68 O -0.02694 0.02060 0.00154 69 O 0.02809 -0.01733 0.03796 70 Ni -0.00400 0.00926 -0.01901 71 Ni 0.00196 0.00802 -0.01699 72 Ni 0.01187 0.01382 -0.03118 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196688 -0.007194 20.158645 ( 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 0.000074 0.006605 23.392927 ( 0.0000, 0.0000, 0.0000) 9 O 3.202343 0.006329 22.722949 ( 0.0000, 0.0000, 0.0000) 10 O 1.218848 1.540361 21.417496 ( 0.0000, 0.0000, 0.0000) 11 O 5.143421 1.545231 21.420024 ( 0.0000, 0.0000, 0.0000) 12 O 0.042804 0.163564 25.899209 ( 0.0000, 0.0000, 0.0000) 13 O 4.453181 1.531521 24.729315 ( 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 3.188233 3.101981 20.163821 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003122 3.106713 23.351555 ( 0.0000, 0.0000, 0.0000) 23 O 3.153062 3.099618 22.570542 ( 0.0000, 0.0000, 0.0000) 24 O 1.223116 4.646005 21.371730 ( 0.0000, 0.0000, 0.0000) 25 O 5.127466 4.654522 21.402043 ( 0.0000, 0.0000, 0.0000) 26 O 0.075171 3.145472 25.759750 ( 0.0000, 0.0000, 0.0000) 27 O 4.237065 4.701431 24.623421 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.184712 6.217696 20.167582 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.065584 6.135963 23.302199 ( 0.0000, 0.0000, 0.0000) 37 O 3.151910 6.198569 22.723879 ( 0.0000, 0.0000, 0.0000) 38 O 1.233196 7.777271 21.416384 ( 0.0000, 0.0000, 0.0000) 39 O 5.123024 7.758884 21.443054 ( 0.0000, 0.0000, 0.0000) 40 O 0.192665 6.103332 25.665434 ( 0.0000, 0.0000, 0.0000) 41 O 4.468570 7.726746 24.704738 ( 0.0000, 0.0000, 0.0000) 42 O 2.022418 7.823985 24.573273 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.015821 -0.012697 21.468869 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.180437 1.512351 21.441777 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229988 0.037823 24.965540 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.034327 1.567828 24.790949 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.022046 3.105577 21.426087 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.168642 4.682612 21.430639 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.024982 6.204276 21.433295 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.166924 7.775644 21.477098 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.239425 6.276925 24.915110 ( 0.0000, 0.0000, 0.0000) 67 O 2.905370 6.120960 26.555714 ( 0.0000, 0.0000, 0.0000) 68 O 3.214470 -0.057053 26.648393 ( 0.0000, 0.0000, 0.0000) 69 O 2.033155 1.559282 24.737417 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.063472 7.693566 24.604636 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.095461 4.676028 24.535611 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.243184 3.091459 24.471915 ( 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 12:53:51 -1.99 +inf -512.457578 3 1 +3.4571 iter: 2 12:54:51 -2.82 -2.88 -512.454659 4 1 +3.1549 iter: 3 12:55:52 -3.47 -2.69 -512.445012 3 1 +3.3170 iter: 4 12:56:53 -3.73 -2.77 -512.491172 2 1 +3.3356 iter: 5 12:57:53 -4.00 -2.69 -512.412016 3 1 +3.3048 iter: 6 12:58:53 -4.61 -3.05 -512.411130 3 1 +3.3125 iter: 7 12:59:54 -4.81 -3.36 -512.412363 2 1 +3.3210 iter: 8 13:00:54 -4.87 -3.46 -512.415281 2 1 +3.3191 iter: 9 13:01:54 -4.92 -3.31 -512.413307 3 1 +3.3425 iter: 10 13:02:54 -5.20 -3.56 -512.410411 3 1 +3.3205 iter: 11 13:03:54 -5.28 -3.72 -512.412096 3 1 +3.3280 iter: 12 13:04:55 -5.54 -3.74 -512.409731 2 1 +3.3263 iter: 13 13:05:54 -6.01 -3.80 -512.410774 2 1 +3.3309 iter: 14 13:06:54 -6.34 -4.11 -512.411402 2 1 +3.3335 iter: 15 13:07:55 -6.61 -3.96 -512.410966 2 1 +3.3367 iter: 16 13:08:55 -6.94 -4.19 -512.411013 2 1 +3.3329 iter: 17 13:09:55 -6.67 -4.03 -512.410964 2 1 +3.3376 iter: 18 13:10:55 -6.46 -4.31 -512.410303 2 1 +3.3368 iter: 19 13:11:55 -6.84 -4.12 -512.410741 2 1 +3.3368 iter: 20 13:12:56 -6.96 -4.43 -512.410705 2 1 +3.3381 iter: 21 13:13:56 -6.84 -4.60 -512.411202 2 1 +3.3401 iter: 22 13:14:56 -6.83 -4.24 -512.410812 2 1 +3.3429 iter: 23 13:15:56 -7.36 -4.59 -512.410789 2 1 +3.3423 iter: 24 13:16:56 -7.86 -4.87 -512.410770 2 1 +3.3427 Converged after 24 iterations. Dipole moment: (-70.092410, -53.603390, -0.367452) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.337211) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002549) 1 O ( 0.000000, 0.000000, 0.026071) 2 O ( 0.000000, 0.000000, -0.009339) 3 O ( 0.000000, 0.000000, -0.009134) 4 O ( 0.000000, 0.000000, -0.017391) 5 O ( 0.000000, 0.000000, -0.002850) 6 O ( 0.000000, 0.000000, -0.000739) 7 O ( 0.000000, 0.000000, -0.000446) 8 O ( 0.000000, 0.000000, 0.010677) 9 O ( 0.000000, 0.000000, -0.000501) 10 O ( 0.000000, 0.000000, 0.003199) 11 O ( 0.000000, 0.000000, 0.002246) 12 O ( 0.000000, 0.000000, -0.236659) 13 O ( 0.000000, 0.000000, 0.066071) 14 O ( 0.000000, 0.000000, 0.002689) 15 O ( 0.000000, 0.000000, 0.024232) 16 O ( 0.000000, 0.000000, -0.008296) 17 O ( 0.000000, 0.000000, -0.008262) 18 O ( 0.000000, 0.000000, -0.006745) 19 O ( 0.000000, 0.000000, -0.007099) 20 O ( 0.000000, 0.000000, -0.001188) 21 O ( 0.000000, 0.000000, -0.001178) 22 O ( 0.000000, 0.000000, 0.023571) 23 O ( 0.000000, 0.000000, 0.048692) 24 O ( 0.000000, 0.000000, -0.001611) 25 O ( 0.000000, 0.000000, -0.002133) 26 O ( 0.000000, 0.000000, -0.107850) 27 O ( 0.000000, 0.000000, 0.080086) 28 O ( 0.000000, 0.000000, 0.001661) 29 O ( 0.000000, 0.000000, 0.024854) 30 O ( 0.000000, 0.000000, -0.009840) 31 O ( 0.000000, 0.000000, -0.009487) 32 O ( 0.000000, 0.000000, -0.007404) 33 O ( 0.000000, 0.000000, -0.000455) 34 O ( 0.000000, 0.000000, -0.000778) 35 O ( 0.000000, 0.000000, -0.000608) 36 O ( 0.000000, 0.000000, 0.057458) 37 O ( 0.000000, 0.000000, 0.008350) 38 O ( 0.000000, 0.000000, -0.000273) 39 O ( 0.000000, 0.000000, -0.000979) 40 O ( 0.000000, 0.000000, 0.237878) 41 O ( 0.000000, 0.000000, -0.005352) 42 O ( 0.000000, 0.000000, 0.010033) 43 O ( 0.000000, 0.000000, 0.140181) 44 O ( 0.000000, 0.000000, 0.135645) 45 O ( 0.000000, 0.000000, 0.136292) 46 Ru ( 0.000000, 0.000000, -0.157113) 47 Ru ( 0.000000, 0.000000, 0.562841) 48 Ru ( 0.000000, 0.000000, -0.067402) 49 Ru ( 0.000000, 0.000000, 0.005491) 50 Ru ( 0.000000, 0.000000, 0.106796) 51 Ru ( 0.000000, 0.000000, -0.203674) 52 Ru ( 0.000000, 0.000000, 0.072647) 53 Ru ( 0.000000, 0.000000, -0.920746) 54 Ru ( 0.000000, 0.000000, -0.113705) 55 Ru ( 0.000000, 0.000000, 0.551807) 56 Ru ( 0.000000, 0.000000, -0.064828) 57 Ru ( 0.000000, 0.000000, 0.025116) 58 Ru ( 0.000000, 0.000000, 0.073568) 59 Ru ( 0.000000, 0.000000, -0.014009) 60 Ru ( 0.000000, 0.000000, -0.127293) 61 Ru ( 0.000000, 0.000000, 0.575301) 62 Ru ( 0.000000, 0.000000, -0.092557) 63 Ru ( 0.000000, 0.000000, 0.031364) 64 Ru ( 0.000000, 0.000000, -0.113089) 65 Ru ( 0.000000, 0.000000, 0.058870) 66 Ru ( 0.000000, 0.000000, -0.136138) 67 O ( 0.000000, 0.000000, -0.042180) 68 O ( 0.000000, 0.000000, 0.000977) 69 O ( 0.000000, 0.000000, 0.030273) 70 Ni ( 0.000000, 0.000000, 0.775738) 71 Ni ( 0.000000, 0.000000, 0.572641) 72 Ni ( 0.000000, 0.000000, 1.150414) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.920756 Potential: -543.779326 External: +0.000000 XC: -383.609655 Entropy (-ST): -1.621722 Local: +23.868315 -------------------------- Free energy: -513.221631 Extrapolated: -512.410770 Dipole-layer corrected work functions: 5.651891, 6.766708 eV Spin contamination: 3.006547 electrons Fermi level: -6.20930 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.38992 0.28630 -6.19743 0.15679 0 338 -6.35424 0.26997 -6.15620 0.12342 0 339 -6.29674 0.23522 -6.14291 0.11329 0 340 -6.27658 0.22071 -6.10601 0.08751 1 337 -6.36362 0.27464 -6.16518 0.13049 1 338 -6.34120 0.26301 -6.13690 0.10884 1 339 -6.28573 0.22743 -6.09491 0.08054 1 340 -6.22564 0.18025 -6.06265 0.06249 Gap: 0.028 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00575 0.02008 -0.37041 1 O -0.00377 0.01897 0.42428 2 O -0.47438 -0.00193 -0.67116 3 O 0.47553 -0.00455 -0.67041 4 O 0.00249 0.00506 0.08285 5 O -0.06478 -0.03315 0.61273 6 O -0.03214 0.00909 -0.06132 7 O 0.03253 0.00299 -0.06456 8 O 0.02803 -0.01336 -0.01737 9 O -0.00276 -0.00410 0.00087 10 O -0.00311 -0.00678 0.02904 11 O 0.00126 -0.02227 0.01779 12 O -0.02177 -0.04336 0.00004 13 O -0.02270 0.03306 0.02326 14 O 0.00114 -0.02251 -0.35540 15 O -0.00426 0.00279 0.38341 16 O -0.47300 0.00313 -0.67132 17 O 0.47681 0.00651 -0.67176 18 O 0.01366 0.01377 0.09272 19 O -0.06174 -0.12495 0.25764 20 O -0.05516 0.00126 -0.03037 21 O 0.04296 -0.01249 -0.07059 22 O 0.01465 0.04604 0.04775 23 O 0.00047 0.04059 -0.04479 24 O -0.00425 0.00068 0.01271 25 O 0.02997 -0.01283 0.02437 26 O 0.04355 -0.02300 -0.00461 27 O 0.06992 -0.05146 0.00591 28 O -0.00178 -0.01540 -0.34574 29 O 0.00291 -0.01312 0.42729 30 O -0.47123 -0.00144 -0.67476 31 O 0.47657 -0.00144 -0.67183 32 O 0.01128 0.00312 0.04864 33 O -0.06621 0.04874 0.40789 34 O -0.00917 -0.01810 -0.05399 35 O 0.00562 -0.00005 -0.08605 36 O 0.01139 0.05410 -0.04127 37 O 0.03720 -0.03990 0.00322 38 O -0.01082 -0.01687 0.00960 39 O 0.03595 0.02487 0.00822 40 O -0.04188 -0.01399 -0.02493 41 O 0.16289 0.07506 -0.02755 42 O 0.06265 0.04000 0.03857 43 O 0.00027 -0.00406 1.50782 44 O -0.00106 -0.00059 1.51797 45 O 0.00335 0.00609 1.50306 46 Ru -0.00369 0.00523 1.65903 47 Ru 0.00171 0.00545 -2.44877 48 Ru 0.01139 -0.07280 0.27424 49 Ru 0.01440 -0.03150 -0.27637 50 Ru -0.05015 -0.01527 -0.04356 51 Ru 0.00250 0.00438 -0.05288 52 Ru -0.10881 -0.10192 0.03415 53 Ru 0.04624 0.02885 -0.04459 54 Ru -0.00056 -0.00202 1.65888 55 Ru -0.00929 -0.00423 -2.43435 56 Ru 0.01380 0.00136 0.36070 57 Ru 0.02621 0.00614 -0.38350 58 Ru 0.03670 0.01824 0.01352 59 Ru -0.01734 0.00070 0.00916 60 Ru 0.00014 -0.00260 1.65111 61 Ru -0.00929 -0.00333 -2.45743 62 Ru -0.00467 0.04807 0.34736 63 Ru 0.03986 0.05867 -0.30682 64 Ru 0.00611 0.02203 0.02976 65 Ru -0.02023 -0.00052 -0.03991 66 Ru -0.17398 0.00269 0.02386 67 O -0.00022 -0.07675 -0.11934 68 O -0.00567 -0.00267 0.03900 69 O 0.02378 0.13254 -0.00234 70 Ni 0.00434 -0.06976 0.03694 71 Ni -0.01262 -0.03584 0.01020 72 Ni -0.00448 -0.01660 -0.07728 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Oi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196805 -0.006566 20.160124 ( 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 0.001045 0.006108 23.391609 ( 0.0000, 0.0000, 0.0000) 9 O 3.201911 0.006000 22.722692 ( 0.0000, 0.0000, 0.0000) 10 O 1.219242 1.540715 21.418033 ( 0.0000, 0.0000, 0.0000) 11 O 5.144289 1.545239 21.420252 ( 0.0000, 0.0000, 0.0000) 12 O 0.039329 0.160452 25.896474 ( 0.0000, 0.0000, 0.0000) 13 O 4.451390 1.531056 24.728479 ( 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 3.189321 3.102275 20.165243 ( 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 -0.002480 3.109675 23.352875 ( 0.0000, 0.0000, 0.0000) 23 O 3.153763 3.100867 22.567192 ( 0.0000, 0.0000, 0.0000) 24 O 1.223869 4.646808 21.371440 ( 0.0000, 0.0000, 0.0000) 25 O 5.128975 4.654911 21.402244 ( 0.0000, 0.0000, 0.0000) 26 O 0.073949 3.144026 25.760710 ( 0.0000, 0.0000, 0.0000) 27 O 4.233805 4.699936 24.624374 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.185818 6.217929 20.167603 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066991 6.136551 23.302490 ( 0.0000, 0.0000, 0.0000) 37 O 3.153077 6.197360 22.722962 ( 0.0000, 0.0000, 0.0000) 38 O 1.233649 7.777236 21.416789 ( 0.0000, 0.0000, 0.0000) 39 O 5.124198 7.759747 21.443953 ( 0.0000, 0.0000, 0.0000) 40 O 0.189774 6.104310 25.666040 ( 0.0000, 0.0000, 0.0000) 41 O 4.471346 7.729408 24.698363 ( 0.0000, 0.0000, 0.0000) 42 O 2.022594 7.822803 24.573492 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.016115 -0.012703 21.467853 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.181176 1.512706 21.440397 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.227932 0.036346 24.963763 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.033526 1.567866 24.789705 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.020612 3.106409 21.426600 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.169437 4.683645 21.430256 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.024115 6.205291 21.434519 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.167331 7.775161 21.475968 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.236904 6.278936 24.917056 ( 0.0000, 0.0000, 0.0000) 67 O 2.913450 6.123562 26.558860 ( 0.0000, 0.0000, 0.0000) 68 O 3.214041 -0.060919 26.646601 ( 0.0000, 0.0000, 0.0000) 69 O 2.032131 1.562445 24.737522 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.062982 7.692376 24.604945 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.099248 4.675797 24.537150 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.242129 3.090019 24.464429 ( 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 13:19:12 -2.98 +inf -512.529769 2 1 +3.2666 iter: 2 13:20:13 -2.52 -2.60 -523.832961 3 1 +2.4331 iter: 3 13:21:14 -2.51 -1.55 -512.299158 3 1 +3.2380 iter: 4 13:22:14 -3.16 -3.01 -512.402170 3 1 +3.2820 iter: 5 13:23:14 -3.59 -3.27 -512.410955 2 1 +3.3130 iter: 6 13:24:14 -3.92 -3.38 -512.413103 3 1 +3.3048 iter: 7 13:25:14 -4.34 -3.60 -512.417108 3 1 +3.3369 iter: 8 13:26:14 -4.88 -3.53 -512.414572 3 1 +3.3330 iter: 9 13:27:15 -5.20 -3.77 -512.412384 3 1 +3.3215 iter: 10 13:28:15 -5.68 -3.68 -512.413696 2 1 +3.3274 iter: 11 13:29:16 -5.89 -3.94 -512.414869 2 1 +3.3249 iter: 12 13:30:16 -6.05 -3.69 -512.413157 2 1 +3.3318 iter: 13 13:31:16 -5.99 -3.79 -512.413494 2 1 +3.3278 iter: 14 13:32:17 -5.97 -4.09 -512.413828 2 1 +3.3288 iter: 15 13:33:17 -6.38 -4.09 -512.413278 2 1 +3.3267 iter: 16 13:34:16 -6.77 -4.30 -512.413561 2 1 +3.3293 iter: 17 13:35:17 -7.08 -4.44 -512.413572 2 1 +3.3293 iter: 18 13:36:18 -7.23 -4.46 -512.413352 2 1 +3.3295 iter: 19 13:37:18 -7.67 -4.52 -512.413503 2 1 +3.3289 Converged after 19 iterations. Dipole moment: (-69.993063, -53.149899, -0.368714) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.329269) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002507) 1 O ( 0.000000, 0.000000, 0.026039) 2 O ( 0.000000, 0.000000, -0.009237) 3 O ( 0.000000, 0.000000, -0.009031) 4 O ( 0.000000, 0.000000, -0.017400) 5 O ( 0.000000, 0.000000, -0.002832) 6 O ( 0.000000, 0.000000, -0.000752) 7 O ( 0.000000, 0.000000, -0.000461) 8 O ( 0.000000, 0.000000, 0.010559) 9 O ( 0.000000, 0.000000, -0.000548) 10 O ( 0.000000, 0.000000, 0.003216) 11 O ( 0.000000, 0.000000, 0.002212) 12 O ( 0.000000, 0.000000, -0.236055) 13 O ( 0.000000, 0.000000, 0.066143) 14 O ( 0.000000, 0.000000, 0.002700) 15 O ( 0.000000, 0.000000, 0.024170) 16 O ( 0.000000, 0.000000, -0.008220) 17 O ( 0.000000, 0.000000, -0.008188) 18 O ( 0.000000, 0.000000, -0.006767) 19 O ( 0.000000, 0.000000, -0.006967) 20 O ( 0.000000, 0.000000, -0.001201) 21 O ( 0.000000, 0.000000, -0.001185) 22 O ( 0.000000, 0.000000, 0.023337) 23 O ( 0.000000, 0.000000, 0.048463) 24 O ( 0.000000, 0.000000, -0.001533) 25 O ( 0.000000, 0.000000, -0.002086) 26 O ( 0.000000, 0.000000, -0.106729) 27 O ( 0.000000, 0.000000, 0.080105) 28 O ( 0.000000, 0.000000, 0.001607) 29 O ( 0.000000, 0.000000, 0.024825) 30 O ( 0.000000, 0.000000, -0.009765) 31 O ( 0.000000, 0.000000, -0.009412) 32 O ( 0.000000, 0.000000, -0.007448) 33 O ( 0.000000, 0.000000, -0.000450) 34 O ( 0.000000, 0.000000, -0.000799) 35 O ( 0.000000, 0.000000, -0.000615) 36 O ( 0.000000, 0.000000, 0.057159) 37 O ( 0.000000, 0.000000, 0.007932) 38 O ( 0.000000, 0.000000, -0.000266) 39 O ( 0.000000, 0.000000, -0.000972) 40 O ( 0.000000, 0.000000, 0.235765) 41 O ( 0.000000, 0.000000, -0.005151) 42 O ( 0.000000, 0.000000, 0.010084) 43 O ( 0.000000, 0.000000, 0.139480) 44 O ( 0.000000, 0.000000, 0.134939) 45 O ( 0.000000, 0.000000, 0.135634) 46 Ru ( 0.000000, 0.000000, -0.156355) 47 Ru ( 0.000000, 0.000000, 0.561295) 48 Ru ( 0.000000, 0.000000, -0.066946) 49 Ru ( 0.000000, 0.000000, 0.005724) 50 Ru ( 0.000000, 0.000000, 0.106016) 51 Ru ( 0.000000, 0.000000, -0.204133) 52 Ru ( 0.000000, 0.000000, 0.071790) 53 Ru ( 0.000000, 0.000000, -0.917324) 54 Ru ( 0.000000, 0.000000, -0.112733) 55 Ru ( 0.000000, 0.000000, 0.550426) 56 Ru ( 0.000000, 0.000000, -0.064889) 57 Ru ( 0.000000, 0.000000, 0.024936) 58 Ru ( 0.000000, 0.000000, 0.072869) 59 Ru ( 0.000000, 0.000000, -0.014579) 60 Ru ( 0.000000, 0.000000, -0.127273) 61 Ru ( 0.000000, 0.000000, 0.574068) 62 Ru ( 0.000000, 0.000000, -0.092373) 63 Ru ( 0.000000, 0.000000, 0.031258) 64 Ru ( 0.000000, 0.000000, -0.112255) 65 Ru ( 0.000000, 0.000000, 0.056942) 66 Ru ( 0.000000, 0.000000, -0.132350) 67 O ( 0.000000, 0.000000, -0.040990) 68 O ( 0.000000, 0.000000, 0.000877) 69 O ( 0.000000, 0.000000, 0.030277) 70 Ni ( 0.000000, 0.000000, 0.778016) 71 Ni ( 0.000000, 0.000000, 0.569919) 72 Ni ( 0.000000, 0.000000, 1.148764) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.992869 Potential: -543.834717 External: +0.000000 XC: -383.628030 Entropy (-ST): -1.621534 Local: +23.867142 -------------------------- Free energy: -513.224270 Extrapolated: -512.413503 Dipole-layer corrected work functions: 5.651220, 6.769865 eV Spin contamination: 3.000307 electrons Fermi level: -6.21054 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.39143 0.28641 -6.19803 0.15626 0 338 -6.35539 0.26992 -6.15732 0.12333 0 339 -6.29724 0.23470 -6.14436 0.11345 0 340 -6.27660 0.21979 -6.10719 0.08747 1 337 -6.36448 0.27446 -6.16665 0.13066 1 338 -6.34132 0.26238 -6.13808 0.10879 1 339 -6.28643 0.22704 -6.09683 0.08095 1 340 -6.22740 0.18068 -6.06445 0.06278 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00552 0.02016 -0.36970 1 O -0.00364 0.01871 0.42465 2 O -0.47484 -0.00198 -0.67000 3 O 0.47600 -0.00474 -0.66932 4 O 0.00294 -0.00506 0.04286 5 O -0.06593 -0.03113 0.60685 6 O -0.03367 0.00889 -0.05858 7 O 0.03430 0.00393 -0.06122 8 O 0.02162 -0.01322 -0.01245 9 O -0.00468 0.00319 -0.00652 10 O -0.00339 -0.00535 0.02319 11 O 0.00167 -0.01097 0.01889 12 O -0.01316 -0.02814 -0.02420 13 O -0.01875 0.02411 0.01040 14 O 0.00103 -0.02173 -0.35453 15 O -0.00471 0.00305 0.38353 16 O -0.47344 0.00311 -0.67019 17 O 0.47717 0.00656 -0.67072 18 O 0.00169 0.01214 0.04009 19 O -0.05806 -0.12599 0.26274 20 O -0.05487 0.00061 -0.02970 21 O 0.04381 -0.01340 -0.06789 22 O 0.00486 0.02048 0.02992 23 O -0.00202 0.02110 -0.04832 24 O -0.00072 0.00570 0.01255 25 O 0.01708 -0.00766 0.02261 26 O 0.02938 -0.02653 -0.00513 27 O 0.04949 -0.02992 0.00461 28 O -0.00163 -0.01578 -0.34418 29 O 0.00221 -0.01282 0.42709 30 O -0.47166 -0.00138 -0.67363 31 O 0.47695 -0.00126 -0.67073 32 O 0.00209 0.00735 0.03073 33 O -0.06495 0.05120 0.41452 34 O -0.00985 -0.01628 -0.05229 35 O 0.00676 0.00103 -0.08325 36 O 0.00075 0.03509 -0.02517 37 O 0.02482 -0.01732 0.01122 38 O -0.00747 -0.01219 0.00616 39 O 0.01778 0.01474 0.00018 40 O -0.04403 -0.00985 -0.01107 41 O 0.06458 0.00751 -0.00901 42 O 0.02345 0.02816 0.02876 43 O 0.00018 -0.00391 1.50800 44 O -0.00113 -0.00089 1.51824 45 O 0.00329 0.00616 1.50351 46 Ru -0.00363 0.00519 1.66133 47 Ru 0.00176 0.00564 -2.44450 48 Ru 0.01108 -0.07117 0.28016 49 Ru 0.01361 -0.02958 -0.27513 50 Ru -0.02473 -0.00727 -0.02131 51 Ru 0.00129 -0.00199 -0.02714 52 Ru -0.04363 -0.03864 0.03530 53 Ru 0.03153 0.00689 -0.02520 54 Ru -0.00048 -0.00198 1.66118 55 Ru -0.00877 -0.00427 -2.43102 56 Ru 0.01527 -0.00005 0.36835 57 Ru 0.02326 0.00798 -0.37912 58 Ru 0.02054 0.00840 0.01606 59 Ru -0.00549 0.00303 -0.00041 60 Ru 0.00024 -0.00262 1.65324 61 Ru -0.00903 -0.00371 -2.45384 62 Ru -0.00271 0.04826 0.34077 63 Ru 0.03969 0.05396 -0.30682 64 Ru 0.00083 0.00842 0.01111 65 Ru -0.01062 0.00225 -0.01101 66 Ru -0.07608 -0.01062 -0.02602 67 O -0.01180 -0.07004 -0.03583 68 O -0.01136 0.00765 0.03159 69 O 0.02289 0.07343 -0.00332 70 Ni 0.00404 -0.03554 0.01839 71 Ni -0.00198 -0.01252 0.00671 72 Ni 0.00513 -0.00054 -0.01475 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197016 -0.006644 20.161142 ( 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 0.001969 0.005710 23.391038 ( 0.0000, 0.0000, 0.0000) 9 O 3.201403 0.006076 22.722635 ( 0.0000, 0.0000, 0.0000) 10 O 1.219275 1.540710 21.418888 ( 0.0000, 0.0000, 0.0000) 11 O 5.144712 1.545391 21.421100 ( 0.0000, 0.0000, 0.0000) 12 O 0.037897 0.158752 25.894863 ( 0.0000, 0.0000, 0.0000) 13 O 4.450724 1.531217 24.728434 ( 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 3.189647 3.102728 20.166172 ( 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 -0.002214 3.111152 23.353902 ( 0.0000, 0.0000, 0.0000) 23 O 3.153683 3.101455 22.564642 ( 0.0000, 0.0000, 0.0000) 24 O 1.224205 4.647300 21.371731 ( 0.0000, 0.0000, 0.0000) 25 O 5.129715 4.654966 21.402971 ( 0.0000, 0.0000, 0.0000) 26 O 0.074254 3.143375 25.760712 ( 0.0000, 0.0000, 0.0000) 27 O 4.233196 4.699001 24.625238 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.186134 6.218233 20.168103 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.067541 6.137061 23.302368 ( 0.0000, 0.0000, 0.0000) 37 O 3.153998 6.196809 22.723562 ( 0.0000, 0.0000, 0.0000) 38 O 1.233703 7.776917 21.416989 ( 0.0000, 0.0000, 0.0000) 39 O 5.124715 7.759994 21.443861 ( 0.0000, 0.0000, 0.0000) 40 O 0.187902 6.103995 25.666116 ( 0.0000, 0.0000, 0.0000) 41 O 4.472944 7.730109 24.695948 ( 0.0000, 0.0000, 0.0000) 42 O 2.023156 7.823188 24.574173 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.016428 -0.012827 21.467394 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.181428 1.512659 21.439389 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.226842 0.035694 24.963940 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.033842 1.567868 24.789144 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.019889 3.106798 21.427332 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.169644 4.684267 21.430155 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.023873 6.205647 21.434903 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.167281 7.774986 21.475846 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.235624 6.279568 24.917164 ( 0.0000, 0.0000, 0.0000) 67 O 2.915652 6.122863 26.559651 ( 0.0000, 0.0000, 0.0000) 68 O 3.213437 -0.062286 26.646630 ( 0.0000, 0.0000, 0.0000) 69 O 2.032260 1.564493 24.738025 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.063043 7.691417 24.605047 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.101058 4.675602 24.537609 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.241986 3.089434 24.460135 ( 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 13:39:34 -3.63 +inf -512.419612 3 1 +3.3497 iter: 2 13:40:34 -3.79 -3.21 -512.770701 3 1 +3.1393 iter: 3 13:41:34 -3.75 -2.35 -512.399286 2 1 +3.2190 iter: 4 13:42:35 -4.37 -3.35 -512.414335 3 1 +3.2946 iter: 5 13:43:35 -4.84 -3.61 -512.414514 2 1 +3.3090 iter: 6 13:44:35 -5.06 -3.73 -512.414080 2 1 +3.3200 iter: 7 13:45:35 -5.53 -3.95 -512.414605 2 1 +3.3194 iter: 8 13:46:36 -5.90 -4.12 -512.415043 2 1 +3.3225 iter: 9 13:47:36 -6.26 -4.16 -512.414155 2 1 +3.3192 iter: 10 13:48:36 -6.49 -3.99 -512.415056 2 1 +3.3225 iter: 11 13:49:37 -6.97 -4.29 -512.415034 2 1 +3.3238 iter: 12 13:50:37 -6.62 -4.33 -512.414763 2 1 +3.3229 iter: 13 13:51:38 -6.65 -4.41 -512.414900 2 1 +3.3201 iter: 14 13:52:38 -7.08 -4.44 -512.414618 2 1 +3.3218 iter: 15 13:53:39 -7.26 -4.29 -512.415190 2 1 +3.3242 iter: 16 13:54:40 -7.27 -4.59 -512.414884 2 1 +3.3228 iter: 17 13:55:40 -7.90 -4.76 -512.415046 2 1 +3.3230 Converged after 17 iterations. Dipole moment: (-70.026446, -52.945067, -0.369504) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.322874) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002497) 1 O ( 0.000000, 0.000000, 0.026073) 2 O ( 0.000000, 0.000000, -0.009276) 3 O ( 0.000000, 0.000000, -0.009068) 4 O ( 0.000000, 0.000000, -0.017459) 5 O ( 0.000000, 0.000000, -0.002882) 6 O ( 0.000000, 0.000000, -0.000770) 7 O ( 0.000000, 0.000000, -0.000474) 8 O ( 0.000000, 0.000000, 0.010477) 9 O ( 0.000000, 0.000000, -0.000580) 10 O ( 0.000000, 0.000000, 0.003250) 11 O ( 0.000000, 0.000000, 0.002208) 12 O ( 0.000000, 0.000000, -0.237487) 13 O ( 0.000000, 0.000000, 0.066439) 14 O ( 0.000000, 0.000000, 0.002720) 15 O ( 0.000000, 0.000000, 0.024177) 16 O ( 0.000000, 0.000000, -0.008263) 17 O ( 0.000000, 0.000000, -0.008232) 18 O ( 0.000000, 0.000000, -0.006814) 19 O ( 0.000000, 0.000000, -0.006974) 20 O ( 0.000000, 0.000000, -0.001220) 21 O ( 0.000000, 0.000000, -0.001196) 22 O ( 0.000000, 0.000000, 0.023436) 23 O ( 0.000000, 0.000000, 0.048127) 24 O ( 0.000000, 0.000000, -0.001539) 25 O ( 0.000000, 0.000000, -0.002102) 26 O ( 0.000000, 0.000000, -0.107506) 27 O ( 0.000000, 0.000000, 0.080916) 28 O ( 0.000000, 0.000000, 0.001597) 29 O ( 0.000000, 0.000000, 0.024866) 30 O ( 0.000000, 0.000000, -0.009829) 31 O ( 0.000000, 0.000000, -0.009470) 32 O ( 0.000000, 0.000000, -0.007521) 33 O ( 0.000000, 0.000000, -0.000377) 34 O ( 0.000000, 0.000000, -0.000820) 35 O ( 0.000000, 0.000000, -0.000632) 36 O ( 0.000000, 0.000000, 0.056733) 37 O ( 0.000000, 0.000000, 0.007894) 38 O ( 0.000000, 0.000000, -0.000284) 39 O ( 0.000000, 0.000000, -0.001028) 40 O ( 0.000000, 0.000000, 0.236986) 41 O ( 0.000000, 0.000000, -0.005474) 42 O ( 0.000000, 0.000000, 0.010110) 43 O ( 0.000000, 0.000000, 0.139972) 44 O ( 0.000000, 0.000000, 0.135419) 45 O ( 0.000000, 0.000000, 0.136167) 46 Ru ( 0.000000, 0.000000, -0.156591) 47 Ru ( 0.000000, 0.000000, 0.561768) 48 Ru ( 0.000000, 0.000000, -0.066775) 49 Ru ( 0.000000, 0.000000, 0.005733) 50 Ru ( 0.000000, 0.000000, 0.105410) 51 Ru ( 0.000000, 0.000000, -0.205319) 52 Ru ( 0.000000, 0.000000, 0.072939) 53 Ru ( 0.000000, 0.000000, -0.921439) 54 Ru ( 0.000000, 0.000000, -0.112555) 55 Ru ( 0.000000, 0.000000, 0.551226) 56 Ru ( 0.000000, 0.000000, -0.065203) 57 Ru ( 0.000000, 0.000000, 0.024857) 58 Ru ( 0.000000, 0.000000, 0.073047) 59 Ru ( 0.000000, 0.000000, -0.015999) 60 Ru ( 0.000000, 0.000000, -0.127825) 61 Ru ( 0.000000, 0.000000, 0.574922) 62 Ru ( 0.000000, 0.000000, -0.092194) 63 Ru ( 0.000000, 0.000000, 0.031142) 64 Ru ( 0.000000, 0.000000, -0.112590) 65 Ru ( 0.000000, 0.000000, 0.056560) 66 Ru ( 0.000000, 0.000000, -0.134139) 67 O ( 0.000000, 0.000000, -0.041849) 68 O ( 0.000000, 0.000000, 0.001439) 69 O ( 0.000000, 0.000000, 0.030340) 70 Ni ( 0.000000, 0.000000, 0.778906) 71 Ni ( 0.000000, 0.000000, 0.571305) 72 Ni ( 0.000000, 0.000000, 1.148404) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +392.085417 Potential: -543.911622 External: +0.000000 XC: -383.647151 Entropy (-ST): -1.620474 Local: +23.868546 -------------------------- Free energy: -513.225283 Extrapolated: -512.415046 Dipole-layer corrected work functions: 5.651307, 6.772349 eV Spin contamination: 3.012406 electrons Fermi level: -6.21183 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.39282 0.28645 -6.19900 0.15599 0 338 -6.35685 0.27001 -6.15857 0.12331 0 339 -6.29844 0.23464 -6.14585 0.11359 0 340 -6.27745 0.21947 -6.10856 0.08752 1 337 -6.36566 0.27440 -6.16808 0.13078 1 338 -6.34215 0.26212 -6.13925 0.10870 1 339 -6.28751 0.22689 -6.09809 0.08093 1 340 -6.22875 0.18073 -6.06569 0.06275 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00543 0.02033 -0.37067 1 O -0.00371 0.01888 0.42539 2 O -0.47409 -0.00200 -0.67045 3 O 0.47529 -0.00482 -0.66977 4 O 0.00064 -0.00678 0.01709 5 O -0.06640 -0.02907 0.60582 6 O -0.03457 0.00886 -0.05603 7 O 0.03509 0.00405 -0.05836 8 O 0.01356 -0.01086 -0.01040 9 O -0.00279 0.00260 -0.00798 10 O -0.00375 -0.00407 0.01544 11 O 0.00051 -0.01030 0.01178 12 O -0.00491 -0.01848 -0.02550 13 O -0.01357 0.01256 0.00508 14 O 0.00092 -0.02163 -0.35569 15 O -0.00490 0.00303 0.38372 16 O -0.47278 0.00316 -0.67064 17 O 0.47648 0.00665 -0.67116 18 O -0.00417 0.00666 0.00617 19 O -0.05605 -0.12613 0.26938 20 O -0.05457 0.00087 -0.02856 21 O 0.04384 -0.01337 -0.06649 22 O 0.00282 0.00525 0.01224 23 O -0.00057 0.00777 -0.02318 24 O -0.00292 0.00644 0.01089 25 O 0.00622 -0.00569 0.01549 26 O 0.02453 -0.02352 0.00344 27 O 0.03891 -0.02385 -0.00214 28 O -0.00156 -0.01597 -0.34472 29 O 0.00202 -0.01281 0.42772 30 O -0.47096 -0.00140 -0.67409 31 O 0.47621 -0.00126 -0.67119 32 O -0.00144 0.00646 0.01587 33 O -0.06479 0.05026 0.41544 34 O -0.00986 -0.01602 -0.05175 35 O 0.00690 0.00153 -0.08197 36 O -0.00271 0.02656 -0.01427 37 O 0.01388 -0.00597 0.00780 38 O -0.00541 -0.00885 0.00401 39 O 0.00408 0.01146 0.00182 40 O -0.03296 -0.00255 -0.00496 41 O 0.02249 -0.00312 0.00422 42 O 0.00442 0.01672 0.02578 43 O 0.00014 -0.00400 1.50813 44 O -0.00111 -0.00093 1.51841 45 O 0.00329 0.00621 1.50373 46 Ru -0.00361 0.00520 1.65890 47 Ru 0.00173 0.00583 -2.44429 48 Ru 0.01128 -0.07184 0.28121 49 Ru 0.01360 -0.02786 -0.27434 50 Ru -0.01435 -0.00289 -0.00887 51 Ru 0.00103 0.00091 -0.01366 52 Ru 0.00553 -0.00798 0.02653 53 Ru 0.01618 -0.00307 -0.01469 54 Ru -0.00047 -0.00191 1.65891 55 Ru -0.00858 -0.00455 -2.43129 56 Ru 0.01635 0.00067 0.37068 57 Ru 0.02216 0.00810 -0.37737 58 Ru 0.01278 0.00433 0.01136 59 Ru 0.00280 0.00764 -0.00119 60 Ru 0.00026 -0.00272 1.65074 61 Ru -0.00895 -0.00376 -2.45396 62 Ru -0.00162 0.04895 0.34072 63 Ru 0.03992 0.05168 -0.30809 64 Ru 0.00056 0.00548 0.00691 65 Ru -0.00483 -0.00056 0.00032 66 Ru -0.03203 -0.01446 -0.01987 67 O -0.02148 -0.06444 -0.03817 68 O -0.01267 0.01407 0.03188 69 O 0.01509 0.04079 -0.00617 70 Ni -0.00042 -0.01621 0.01198 71 Ni 0.00251 -0.00466 0.00523 72 Ni 0.01474 0.00832 0.01439 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197175 -0.006995 20.162172 ( 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 0.002490 0.005468 23.391247 ( 0.0000, 0.0000, 0.0000) 9 O 3.200925 0.006272 22.723127 ( 0.0000, 0.0000, 0.0000) 10 O 1.218837 1.540230 21.420083 ( 0.0000, 0.0000, 0.0000) 11 O 5.144461 1.545364 21.422415 ( 0.0000, 0.0000, 0.0000) 12 O 0.039333 0.158536 25.895347 ( 0.0000, 0.0000, 0.0000) 13 O 4.451347 1.531660 24.730114 ( 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 3.189041 3.103195 20.167489 ( 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 -0.001856 3.111145 23.354596 ( 0.0000, 0.0000, 0.0000) 23 O 3.152594 3.101656 22.563941 ( 0.0000, 0.0000, 0.0000) 24 O 1.223643 4.647161 21.372902 ( 0.0000, 0.0000, 0.0000) 25 O 5.129563 4.654383 21.404151 ( 0.0000, 0.0000, 0.0000) 26 O 0.077294 3.144155 25.759608 ( 0.0000, 0.0000, 0.0000) 27 O 4.235808 4.698375 24.626204 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.185486 6.218105 20.169386 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.067170 6.137622 23.301616 ( 0.0000, 0.0000, 0.0000) 37 O 3.154417 6.196705 22.725942 ( 0.0000, 0.0000, 0.0000) 38 O 1.233181 7.776199 21.416812 ( 0.0000, 0.0000, 0.0000) 39 O 5.124510 7.759696 21.442566 ( 0.0000, 0.0000, 0.0000) 40 O 0.187911 6.101851 25.665177 ( 0.0000, 0.0000, 0.0000) 41 O 4.474755 7.729602 24.698731 ( 0.0000, 0.0000, 0.0000) 42 O 2.024683 7.825767 24.575732 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.017158 -0.013181 21.467299 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.181035 1.512389 21.439349 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.226371 0.035638 24.966728 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.035278 1.567834 24.789718 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.019985 3.106513 21.428111 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.168825 4.684350 21.431100 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.024391 6.205377 21.434454 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.166562 7.775009 21.476468 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.235366 6.279087 24.915219 ( 0.0000, 0.0000, 0.0000) 67 O 2.909496 6.116749 26.555618 ( 0.0000, 0.0000, 0.0000) 68 O 3.212853 -0.059986 26.649598 ( 0.0000, 0.0000, 0.0000) 69 O 2.033482 1.566145 24.739306 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.064025 7.690237 24.605209 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.100181 4.675032 24.536634 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.243791 3.089313 24.458517 ( 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 13:57:55 -3.31 +inf -512.435142 3 1 +3.3366 iter: 2 13:58:55 -3.05 -2.88 -515.055966 2 1 +3.0338 iter: 3 13:59:55 -2.93 -1.91 -512.344385 3 1 +3.1734 iter: 4 14:00:56 -3.69 -3.17 -512.405028 2 1 +3.2706 iter: 5 14:01:56 -3.93 -3.33 -512.410960 2 1 +3.3084 iter: 6 14:02:57 -4.27 -3.77 -512.413679 3 1 +3.3107 iter: 7 14:03:57 -4.69 -3.82 -512.415508 3 1 +3.3243 iter: 8 14:04:57 -5.13 -3.89 -512.415789 2 1 +3.3251 iter: 9 14:05:58 -5.59 -3.92 -512.416753 2 1 +3.3268 iter: 10 14:06:58 -6.03 -4.07 -512.415723 2 1 +3.3257 iter: 11 14:07:59 -6.11 -3.78 -512.416773 2 1 +3.3266 iter: 12 14:08:59 -6.51 -4.11 -512.416614 2 1 +3.3275 iter: 13 14:10:00 -6.52 -4.23 -512.416429 2 1 +3.3273 iter: 14 14:11:00 -6.39 -4.37 -512.416250 2 1 +3.3263 iter: 15 14:12:00 -6.92 -4.64 -512.416247 2 1 +3.3280 iter: 16 14:13:00 -7.12 -4.48 -512.416806 2 1 +3.3275 iter: 17 14:14:01 -7.21 -4.21 -512.416238 2 1 +3.3267 iter: 18 14:15:01 -7.91 -4.75 -512.416394 2 1 +3.3274 Converged after 18 iterations. Dipole moment: (-70.279274, -53.094077, -0.369172) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.325258) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002455) 1 O ( 0.000000, 0.000000, 0.025995) 2 O ( 0.000000, 0.000000, -0.009231) 3 O ( 0.000000, 0.000000, -0.009021) 4 O ( 0.000000, 0.000000, -0.017414) 5 O ( 0.000000, 0.000000, -0.002855) 6 O ( 0.000000, 0.000000, -0.000784) 7 O ( 0.000000, 0.000000, -0.000492) 8 O ( 0.000000, 0.000000, 0.010284) 9 O ( 0.000000, 0.000000, -0.000648) 10 O ( 0.000000, 0.000000, 0.003236) 11 O ( 0.000000, 0.000000, 0.002201) 12 O ( 0.000000, 0.000000, -0.236861) 13 O ( 0.000000, 0.000000, 0.066503) 14 O ( 0.000000, 0.000000, 0.002707) 15 O ( 0.000000, 0.000000, 0.024086) 16 O ( 0.000000, 0.000000, -0.008230) 17 O ( 0.000000, 0.000000, -0.008200) 18 O ( 0.000000, 0.000000, -0.006831) 19 O ( 0.000000, 0.000000, -0.006929) 20 O ( 0.000000, 0.000000, -0.001230) 21 O ( 0.000000, 0.000000, -0.001205) 22 O ( 0.000000, 0.000000, 0.023430) 23 O ( 0.000000, 0.000000, 0.047835) 24 O ( 0.000000, 0.000000, -0.001543) 25 O ( 0.000000, 0.000000, -0.002075) 26 O ( 0.000000, 0.000000, -0.106822) 27 O ( 0.000000, 0.000000, 0.081497) 28 O ( 0.000000, 0.000000, 0.001557) 29 O ( 0.000000, 0.000000, 0.024784) 30 O ( 0.000000, 0.000000, -0.009803) 31 O ( 0.000000, 0.000000, -0.009441) 32 O ( 0.000000, 0.000000, -0.007548) 33 O ( 0.000000, 0.000000, -0.000333) 34 O ( 0.000000, 0.000000, -0.000824) 35 O ( 0.000000, 0.000000, -0.000651) 36 O ( 0.000000, 0.000000, 0.056602) 37 O ( 0.000000, 0.000000, 0.007844) 38 O ( 0.000000, 0.000000, -0.000288) 39 O ( 0.000000, 0.000000, -0.001066) 40 O ( 0.000000, 0.000000, 0.237026) 41 O ( 0.000000, 0.000000, -0.005307) 42 O ( 0.000000, 0.000000, 0.010216) 43 O ( 0.000000, 0.000000, 0.139710) 44 O ( 0.000000, 0.000000, 0.135182) 45 O ( 0.000000, 0.000000, 0.135975) 46 Ru ( 0.000000, 0.000000, -0.156491) 47 Ru ( 0.000000, 0.000000, 0.560667) 48 Ru ( 0.000000, 0.000000, -0.066511) 49 Ru ( 0.000000, 0.000000, 0.005763) 50 Ru ( 0.000000, 0.000000, 0.104509) 51 Ru ( 0.000000, 0.000000, -0.205973) 52 Ru ( 0.000000, 0.000000, 0.073812) 53 Ru ( 0.000000, 0.000000, -0.920377) 54 Ru ( 0.000000, 0.000000, -0.112157) 55 Ru ( 0.000000, 0.000000, 0.550391) 56 Ru ( 0.000000, 0.000000, -0.065369) 57 Ru ( 0.000000, 0.000000, 0.024891) 58 Ru ( 0.000000, 0.000000, 0.073075) 59 Ru ( 0.000000, 0.000000, -0.017285) 60 Ru ( 0.000000, 0.000000, -0.128030) 61 Ru ( 0.000000, 0.000000, 0.574108) 62 Ru ( 0.000000, 0.000000, -0.091905) 63 Ru ( 0.000000, 0.000000, 0.031084) 64 Ru ( 0.000000, 0.000000, -0.112892) 65 Ru ( 0.000000, 0.000000, 0.056566) 66 Ru ( 0.000000, 0.000000, -0.133761) 67 O ( 0.000000, 0.000000, -0.041524) 68 O ( 0.000000, 0.000000, 0.002089) 69 O ( 0.000000, 0.000000, 0.030263) 70 Ni ( 0.000000, 0.000000, 0.780439) 71 Ni ( 0.000000, 0.000000, 0.572205) 72 Ni ( 0.000000, 0.000000, 1.147485) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +392.037856 Potential: -543.876705 External: +0.000000 XC: -383.638949 Entropy (-ST): -1.620401 Local: +23.871604 -------------------------- Free energy: -513.226595 Extrapolated: -512.416394 Dipole-layer corrected work functions: 5.651197, 6.771232 eV Spin contamination: 3.007896 electrons Fermi level: -6.21121 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.39182 0.28630 -6.19801 0.15568 0 338 -6.35710 0.27045 -6.15784 0.12321 0 339 -6.29825 0.23494 -6.14516 0.11354 0 340 -6.27681 0.21945 -6.10794 0.08751 1 337 -6.36493 0.27435 -6.16694 0.13036 1 338 -6.34196 0.26236 -6.13829 0.10845 1 339 -6.28706 0.22700 -6.09769 0.08107 1 340 -6.22841 0.18096 -6.06486 0.06264 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00553 0.02040 -0.37039 1 O -0.00395 0.01926 0.42689 2 O -0.47375 -0.00203 -0.67019 3 O 0.47506 -0.00482 -0.66948 4 O -0.00373 -0.00615 -0.00506 5 O -0.06819 -0.02731 0.60574 6 O -0.03633 0.00964 -0.05297 7 O 0.03652 0.00391 -0.05644 8 O 0.00491 -0.01460 -0.00914 9 O 0.00403 0.00019 -0.01183 10 O -0.00201 -0.00132 0.00720 11 O -0.00242 -0.01280 -0.00030 12 O -0.00935 -0.00943 -0.02902 13 O -0.00434 -0.00471 0.00800 14 O 0.00062 -0.02221 -0.35565 15 O -0.00483 0.00268 0.38514 16 O -0.47244 0.00331 -0.67047 17 O 0.47621 0.00681 -0.67092 18 O -0.00527 0.00022 -0.01978 19 O -0.05679 -0.12708 0.27648 20 O -0.05501 0.00130 -0.02663 21 O 0.04400 -0.01297 -0.06671 22 O -0.00032 -0.00406 -0.00255 23 O 0.00656 0.00088 -0.00322 24 O -0.00493 0.00861 0.00469 25 O -0.00149 -0.00247 0.00494 26 O 0.02667 -0.02291 0.01262 27 O 0.03063 -0.02278 -0.02086 28 O -0.00168 -0.01604 -0.34409 29 O 0.00228 -0.01275 0.42919 30 O -0.47064 -0.00155 -0.67391 31 O 0.47593 -0.00145 -0.67098 32 O 0.00070 0.00671 -0.00222 33 O -0.06638 0.04531 0.41122 34 O -0.01081 -0.01731 -0.05087 35 O 0.00769 0.00140 -0.08173 36 O 0.00257 0.01991 -0.00463 37 O 0.00873 0.00091 -0.00433 38 O -0.00491 -0.00411 0.00517 39 O -0.00739 0.01253 0.01838 40 O -0.01993 0.00647 0.00416 41 O -0.01171 0.00356 0.01550 42 O -0.01174 -0.00459 0.01738 43 O 0.00017 -0.00416 1.50677 44 O -0.00111 -0.00076 1.51687 45 O 0.00331 0.00617 1.50239 46 Ru -0.00366 0.00520 1.65933 47 Ru 0.00159 0.00590 -2.44301 48 Ru 0.01233 -0.07349 0.28508 49 Ru 0.01442 -0.02628 -0.27323 50 Ru -0.00852 -0.00286 0.00130 51 Ru 0.00147 0.00514 -0.00240 52 Ru 0.05283 0.01565 0.02703 53 Ru 0.00152 -0.00869 -0.01657 54 Ru -0.00054 -0.00198 1.65947 55 Ru -0.00877 -0.00491 -2.43012 56 Ru 0.01688 0.00284 0.37899 57 Ru 0.02263 0.00695 -0.37660 58 Ru 0.00672 0.00313 0.00540 59 Ru 0.01181 0.01340 -0.00357 60 Ru 0.00020 -0.00269 1.65101 61 Ru -0.00910 -0.00353 -2.45283 62 Ru -0.00177 0.04882 0.34958 63 Ru 0.04065 0.05183 -0.30999 64 Ru -0.00024 0.00843 0.00915 65 Ru 0.00083 -0.00415 0.00714 66 Ru 0.00730 -0.00911 -0.03429 67 O -0.01492 -0.05159 -0.04379 68 O -0.00720 0.00317 0.02495 69 O 0.00721 0.01753 -0.01197 70 Ni -0.00562 0.00178 0.00903 71 Ni -0.00628 -0.00301 0.00349 72 Ni 0.02193 0.01536 0.02409 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197194 -0.007971 20.163294 ( 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 0.002944 0.004914 23.392153 ( 0.0000, 0.0000, 0.0000) 9 O 3.200698 0.006669 22.723726 ( 0.0000, 0.0000, 0.0000) 10 O 1.217800 1.539188 21.421787 ( 0.0000, 0.0000, 0.0000) 11 O 5.143423 1.544744 21.424126 ( 0.0000, 0.0000, 0.0000) 12 O 0.043330 0.160072 25.897519 ( 0.0000, 0.0000, 0.0000) 13 O 4.453424 1.532412 24.733823 ( 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 3.187540 3.103724 20.168981 ( 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 -0.001696 3.109656 23.355025 ( 0.0000, 0.0000, 0.0000) 23 O 3.150709 3.101638 22.564397 ( 0.0000, 0.0000, 0.0000) 24 O 1.222129 4.646685 21.374659 ( 0.0000, 0.0000, 0.0000) 25 O 5.128531 4.653188 21.405851 ( 0.0000, 0.0000, 0.0000) 26 O 0.083713 3.145816 25.757655 ( 0.0000, 0.0000, 0.0000) 27 O 4.242027 4.697545 24.626505 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.184023 6.217979 20.171514 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066303 6.138686 23.300008 ( 0.0000, 0.0000, 0.0000) 37 O 3.154619 6.196779 22.729835 ( 0.0000, 0.0000, 0.0000) 38 O 1.231870 7.774973 21.416573 ( 0.0000, 0.0000, 0.0000) 39 O 5.123480 7.759230 21.441059 ( 0.0000, 0.0000, 0.0000) 40 O 0.189849 6.097612 25.663174 ( 0.0000, 0.0000, 0.0000) 41 O 4.477048 7.727786 24.707489 ( 0.0000, 0.0000, 0.0000) 42 O 2.027348 7.830726 24.578400 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.018684 -0.013955 21.467689 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.179947 1.511916 21.439852 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.227352 0.036232 24.973356 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.038269 1.567871 24.790767 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.020816 3.105682 21.429047 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.167131 4.684122 21.432757 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.025765 6.204753 21.433452 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.165011 7.775192 21.477898 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.235691 6.277302 24.910193 ( 0.0000, 0.0000, 0.0000) 67 O 2.894237 6.104394 26.545678 ( 0.0000, 0.0000, 0.0000) 68 O 3.212283 -0.054458 26.656323 ( 0.0000, 0.0000, 0.0000) 69 O 2.036458 1.568056 24.740910 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.065879 7.688633 24.605959 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.097250 4.673877 24.534236 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.247686 3.090112 24.459130 ( 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 14:17:17 -2.63 +inf -512.458334 3 1 +3.3881 iter: 2 14:18:17 -2.75 -2.75 -516.907987 3 1 +3.1623 iter: 3 14:19:18 -2.73 -1.79 -512.328417 3 1 +3.1548 iter: 4 14:20:18 -3.47 -2.94 -512.403632 3 1 +3.2867 iter: 5 14:21:19 -3.70 -3.19 -512.408662 3 1 +3.2965 iter: 6 14:22:20 -4.01 -3.47 -512.417095 3 1 +3.3395 iter: 7 14:23:20 -4.48 -3.35 -512.417529 3 1 +3.3367 iter: 8 14:24:20 -4.96 -3.58 -512.418352 2 1 +3.3429 iter: 9 14:25:20 -5.45 -3.71 -512.417458 3 1 +3.3377 iter: 10 14:26:20 -5.53 -3.60 -512.420191 2 1 +3.3437 iter: 11 14:27:20 -5.92 -3.65 -512.418477 2 1 +3.3471 iter: 12 14:28:20 -6.01 -3.90 -512.419504 2 1 +3.3455 iter: 13 14:29:20 -5.75 -3.75 -512.417933 2 1 +3.3472 iter: 14 14:30:21 -5.76 -4.01 -512.417841 2 1 +3.3397 iter: 15 14:31:21 -6.12 -4.06 -512.419171 3 1 +3.3492 iter: 16 14:32:21 -6.43 -4.04 -512.418395 2 1 +3.3484 iter: 17 14:33:22 -7.13 -4.38 -512.418686 2 1 +3.3485 iter: 18 14:34:22 -7.17 -4.20 -512.418315 2 1 +3.3486 iter: 19 14:35:22 -7.63 -4.49 -512.418392 2 1 +3.3481 Converged after 19 iterations. Dipole moment: (-70.740165, -53.491292, -0.367840) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.344613) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002455) 1 O ( 0.000000, 0.000000, 0.025968) 2 O ( 0.000000, 0.000000, -0.009130) 3 O ( 0.000000, 0.000000, -0.008915) 4 O ( 0.000000, 0.000000, -0.017251) 5 O ( 0.000000, 0.000000, -0.002795) 6 O ( 0.000000, 0.000000, -0.000795) 7 O ( 0.000000, 0.000000, -0.000515) 8 O ( 0.000000, 0.000000, 0.009944) 9 O ( 0.000000, 0.000000, -0.000641) 10 O ( 0.000000, 0.000000, 0.003223) 11 O ( 0.000000, 0.000000, 0.002239) 12 O ( 0.000000, 0.000000, -0.236119) 13 O ( 0.000000, 0.000000, 0.066482) 14 O ( 0.000000, 0.000000, 0.002716) 15 O ( 0.000000, 0.000000, 0.024067) 16 O ( 0.000000, 0.000000, -0.008151) 17 O ( 0.000000, 0.000000, -0.008122) 18 O ( 0.000000, 0.000000, -0.006795) 19 O ( 0.000000, 0.000000, -0.006906) 20 O ( 0.000000, 0.000000, -0.001235) 21 O ( 0.000000, 0.000000, -0.001220) 22 O ( 0.000000, 0.000000, 0.023361) 23 O ( 0.000000, 0.000000, 0.047653) 24 O ( 0.000000, 0.000000, -0.001560) 25 O ( 0.000000, 0.000000, -0.002001) 26 O ( 0.000000, 0.000000, -0.105618) 27 O ( 0.000000, 0.000000, 0.082059) 28 O ( 0.000000, 0.000000, 0.001529) 29 O ( 0.000000, 0.000000, 0.024759) 30 O ( 0.000000, 0.000000, -0.009720) 31 O ( 0.000000, 0.000000, -0.009353) 32 O ( 0.000000, 0.000000, -0.007513) 33 O ( 0.000000, 0.000000, -0.000316) 34 O ( 0.000000, 0.000000, -0.000817) 35 O ( 0.000000, 0.000000, -0.000677) 36 O ( 0.000000, 0.000000, 0.057113) 37 O ( 0.000000, 0.000000, 0.007709) 38 O ( 0.000000, 0.000000, -0.000291) 39 O ( 0.000000, 0.000000, -0.001083) 40 O ( 0.000000, 0.000000, 0.237736) 41 O ( 0.000000, 0.000000, -0.004508) 42 O ( 0.000000, 0.000000, 0.010381) 43 O ( 0.000000, 0.000000, 0.139333) 44 O ( 0.000000, 0.000000, 0.134846) 45 O ( 0.000000, 0.000000, 0.135687) 46 Ru ( 0.000000, 0.000000, -0.155515) 47 Ru ( 0.000000, 0.000000, 0.559207) 48 Ru ( 0.000000, 0.000000, -0.066023) 49 Ru ( 0.000000, 0.000000, 0.005768) 50 Ru ( 0.000000, 0.000000, 0.103576) 51 Ru ( 0.000000, 0.000000, -0.206151) 52 Ru ( 0.000000, 0.000000, 0.074256) 53 Ru ( 0.000000, 0.000000, -0.917649) 54 Ru ( 0.000000, 0.000000, -0.111123) 55 Ru ( 0.000000, 0.000000, 0.549083) 56 Ru ( 0.000000, 0.000000, -0.065302) 57 Ru ( 0.000000, 0.000000, 0.024811) 58 Ru ( 0.000000, 0.000000, 0.073101) 59 Ru ( 0.000000, 0.000000, -0.017594) 60 Ru ( 0.000000, 0.000000, -0.127560) 61 Ru ( 0.000000, 0.000000, 0.572800) 62 Ru ( 0.000000, 0.000000, -0.091552) 63 Ru ( 0.000000, 0.000000, 0.031030) 64 Ru ( 0.000000, 0.000000, -0.112544) 65 Ru ( 0.000000, 0.000000, 0.056517) 66 Ru ( 0.000000, 0.000000, -0.129613) 67 O ( 0.000000, 0.000000, -0.039804) 68 O ( 0.000000, 0.000000, 0.002554) 69 O ( 0.000000, 0.000000, 0.030038) 70 Ni ( 0.000000, 0.000000, 0.785625) 71 Ni ( 0.000000, 0.000000, 0.572463) 72 Ni ( 0.000000, 0.000000, 1.145728) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.970112 Potential: -543.830738 External: +0.000000 XC: -383.622143 Entropy (-ST): -1.620421 Local: +23.874587 -------------------------- Free energy: -513.228603 Extrapolated: -512.418392 Dipole-layer corrected work functions: 5.650826, 6.766822 eV Spin contamination: 2.989170 electrons Fermi level: -6.20882 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.38842 0.28589 -6.19514 0.15528 0 338 -6.35647 0.27135 -6.15518 0.12301 0 339 -6.29704 0.23576 -6.14240 0.11327 0 340 -6.27474 0.21969 -6.10542 0.08743 1 337 -6.36262 0.27439 -6.16317 0.12927 1 338 -6.34080 0.26305 -6.13512 0.10788 1 339 -6.28537 0.22752 -6.09538 0.08111 1 340 -6.22656 0.18141 -6.06167 0.06224 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00581 0.02060 -0.36979 1 O -0.00432 0.02001 0.42861 2 O -0.47364 -0.00205 -0.66948 3 O 0.47517 -0.00477 -0.66873 4 O -0.00993 0.00078 -0.02046 5 O -0.07190 -0.02688 0.60968 6 O -0.03863 0.01053 -0.04781 7 O 0.03816 0.00324 -0.05351 8 O -0.00458 -0.01674 -0.00747 9 O 0.01272 -0.00480 -0.01245 10 O 0.00298 0.00453 -0.00002 11 O -0.00226 -0.01254 -0.01366 12 O -0.02126 -0.00983 -0.03273 13 O 0.00870 -0.02330 0.01419 14 O 0.00013 -0.02363 -0.35537 15 O -0.00454 0.00186 0.38673 16 O -0.47224 0.00351 -0.66993 17 O 0.47618 0.00703 -0.67024 18 O 0.00063 -0.00670 -0.03669 19 O -0.05959 -0.12901 0.28593 20 O -0.05595 0.00233 -0.02253 21 O 0.04400 -0.01185 -0.06670 22 O 0.00047 -0.00198 -0.01562 23 O 0.01562 -0.00039 0.01736 24 O -0.00357 0.01098 -0.00431 25 O -0.00194 0.00648 -0.01047 26 O 0.02614 -0.02079 0.02386 27 O 0.00205 -0.02179 -0.04387 28 O -0.00191 -0.01590 -0.34335 29 O 0.00292 -0.01264 0.43090 30 O -0.47051 -0.00178 -0.67330 31 O 0.47593 -0.00177 -0.67034 32 O 0.01176 0.00389 -0.02774 33 O -0.07091 0.03884 0.40527 34 O -0.01181 -0.01970 -0.04856 35 O 0.00835 0.00059 -0.08137 36 O 0.01012 0.01019 0.01575 37 O 0.01296 0.00674 -0.01367 38 O -0.00218 0.00259 0.00648 39 O -0.01586 0.01114 0.03873 40 O -0.00654 0.01486 0.01545 41 O -0.03597 0.04194 0.02080 42 O -0.01120 -0.04100 -0.00111 43 O 0.00023 -0.00445 1.51047 44 O -0.00101 -0.00047 1.52034 45 O 0.00333 0.00619 1.50583 46 Ru -0.00381 0.00533 1.66012 47 Ru 0.00130 0.00596 -2.44116 48 Ru 0.01406 -0.07713 0.29228 49 Ru 0.01637 -0.02477 -0.27107 50 Ru 0.00279 -0.00037 0.00844 51 Ru -0.00078 0.00981 0.01243 52 Ru 0.08145 0.04245 0.01868 53 Ru -0.00758 -0.01299 -0.01678 54 Ru -0.00070 -0.00226 1.66028 55 Ru -0.00925 -0.00554 -2.42797 56 Ru 0.01662 0.00670 0.39030 57 Ru 0.02466 0.00471 -0.37607 58 Ru -0.00069 -0.00030 -0.00529 59 Ru 0.01719 0.01193 -0.01092 60 Ru 0.00004 -0.00258 1.65142 61 Ru -0.00945 -0.00295 -2.45079 62 Ru -0.00314 0.04866 0.36742 63 Ru 0.04237 0.05403 -0.31119 64 Ru -0.00349 0.01085 0.00884 65 Ru 0.00546 -0.00356 0.00742 66 Ru 0.04248 -0.00161 -0.05724 67 O -0.00443 -0.02989 0.02891 68 O -0.00102 -0.03023 0.00114 69 O 0.00039 -0.00253 -0.00995 70 Ni -0.00893 0.02004 0.00671 71 Ni -0.02117 -0.00300 0.00606 72 Ni 0.02553 0.01406 0.01307 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru ONi O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197057 -0.008103 20.163125 ( 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 0.003078 0.004589 23.391919 ( 0.0000, 0.0000, 0.0000) 9 O 3.200965 0.006656 22.723273 ( 0.0000, 0.0000, 0.0000) 10 O 1.217851 1.539269 21.421735 ( 0.0000, 0.0000, 0.0000) 11 O 5.143440 1.544410 21.423814 ( 0.0000, 0.0000, 0.0000) 12 O 0.042659 0.159943 25.896750 ( 0.0000, 0.0000, 0.0000) 13 O 4.453305 1.532327 24.733648 ( 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 3.187692 3.103655 20.168380 ( 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 -0.001891 3.109686 23.354883 ( 0.0000, 0.0000, 0.0000) 23 O 3.151183 3.101722 22.564360 ( 0.0000, 0.0000, 0.0000) 24 O 1.222220 4.646985 21.374337 ( 0.0000, 0.0000, 0.0000) 25 O 5.128640 4.653353 21.405668 ( 0.0000, 0.0000, 0.0000) 26 O 0.083601 3.144967 25.758275 ( 0.0000, 0.0000, 0.0000) 27 O 4.242012 4.697118 24.625542 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.184344 6.218293 20.171180 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066545 6.139112 23.300115 ( 0.0000, 0.0000, 0.0000) 37 O 3.154939 6.196703 22.729115 ( 0.0000, 0.0000, 0.0000) 38 O 1.231851 7.775033 21.416830 ( 0.0000, 0.0000, 0.0000) 39 O 5.123432 7.759629 21.442046 ( 0.0000, 0.0000, 0.0000) 40 O 0.189426 6.098127 25.663461 ( 0.0000, 0.0000, 0.0000) 41 O 4.476679 7.728224 24.707329 ( 0.0000, 0.0000, 0.0000) 42 O 2.027124 7.829991 24.578332 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.018739 -0.013953 21.467736 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.180006 1.512076 21.439634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.228329 0.036462 24.973504 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.038253 1.567813 24.790086 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.020660 3.105824 21.428966 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.167525 4.684289 21.432276 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.025705 6.205036 21.433768 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.165101 7.775183 21.477798 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.235482 6.277053 24.909698 ( 0.0000, 0.0000, 0.0000) 67 O 2.895216 6.104759 26.546358 ( 0.0000, 0.0000, 0.0000) 68 O 3.212271 -0.055311 26.656161 ( 0.0000, 0.0000, 0.0000) 69 O 2.036609 1.568260 24.740253 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.065518 7.688844 24.606288 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.097759 4.673882 24.534595 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.247566 3.090571 24.459856 ( 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 14:37:38 -4.02 +inf -512.558775 3 1 +3.3095 iter: 2 14:38:38 -2.33 -2.49 -528.921815 3 1 +3.1882 iter: 3 14:39:39 -2.37 -1.53 -512.308187 4 1 +2.9080 iter: 4 14:40:39 -3.03 -2.66 -512.379692 3 1 +3.1951 iter: 5 14:41:40 -3.38 -3.32 -512.407601 3 1 +3.2517 iter: 6 14:42:40 -3.76 -3.42 -512.416196 3 1 +3.3199 iter: 7 14:43:40 -4.25 -3.80 -512.419760 2 1 +3.3409 iter: 8 14:44:41 -4.70 -3.70 -512.418114 2 1 +3.3474 iter: 9 14:45:41 -5.22 -4.03 -512.419621 2 1 +3.3481 iter: 10 14:46:41 -5.66 -3.98 -512.419301 2 1 +3.3491 iter: 11 14:47:41 -5.98 -4.12 -512.418721 2 1 +3.3449 iter: 12 14:48:42 -6.51 -4.16 -512.418887 2 1 +3.3479 iter: 13 14:49:42 -6.88 -4.31 -512.418718 2 1 +3.3468 iter: 14 14:50:42 -6.94 -4.36 -512.419193 2 1 +3.3488 iter: 15 14:51:42 -6.85 -4.11 -512.418343 2 1 +3.3493 iter: 16 14:52:43 -7.23 -4.74 -512.418724 2 1 +3.3495 iter: 17 14:53:43 -7.37 -4.49 -512.418444 2 1 +3.3497 iter: 18 14:54:43 -7.69 -4.91 -512.418413 2 1 +3.3493 Converged after 18 iterations. Dipole moment: (-70.695160, -53.388596, -0.368012) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.346769) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002478) 1 O ( 0.000000, 0.000000, 0.025947) 2 O ( 0.000000, 0.000000, -0.009048) 3 O ( 0.000000, 0.000000, -0.008833) 4 O ( 0.000000, 0.000000, -0.017134) 5 O ( 0.000000, 0.000000, -0.002814) 6 O ( 0.000000, 0.000000, -0.000788) 7 O ( 0.000000, 0.000000, -0.000512) 8 O ( 0.000000, 0.000000, 0.009961) 9 O ( 0.000000, 0.000000, -0.000577) 10 O ( 0.000000, 0.000000, 0.003232) 11 O ( 0.000000, 0.000000, 0.002250) 12 O ( 0.000000, 0.000000, -0.235499) 13 O ( 0.000000, 0.000000, 0.066465) 14 O ( 0.000000, 0.000000, 0.002738) 15 O ( 0.000000, 0.000000, 0.024067) 16 O ( 0.000000, 0.000000, -0.008084) 17 O ( 0.000000, 0.000000, -0.008058) 18 O ( 0.000000, 0.000000, -0.006742) 19 O ( 0.000000, 0.000000, -0.006919) 20 O ( 0.000000, 0.000000, -0.001227) 21 O ( 0.000000, 0.000000, -0.001216) 22 O ( 0.000000, 0.000000, 0.023322) 23 O ( 0.000000, 0.000000, 0.047592) 24 O ( 0.000000, 0.000000, -0.001547) 25 O ( 0.000000, 0.000000, -0.001963) 26 O ( 0.000000, 0.000000, -0.104964) 27 O ( 0.000000, 0.000000, 0.082016) 28 O ( 0.000000, 0.000000, 0.001536) 29 O ( 0.000000, 0.000000, 0.024753) 30 O ( 0.000000, 0.000000, -0.009645) 31 O ( 0.000000, 0.000000, -0.009278) 32 O ( 0.000000, 0.000000, -0.007466) 33 O ( 0.000000, 0.000000, -0.000319) 34 O ( 0.000000, 0.000000, -0.000807) 35 O ( 0.000000, 0.000000, -0.000671) 36 O ( 0.000000, 0.000000, 0.057153) 37 O ( 0.000000, 0.000000, 0.007542) 38 O ( 0.000000, 0.000000, -0.000296) 39 O ( 0.000000, 0.000000, -0.001062) 40 O ( 0.000000, 0.000000, 0.236555) 41 O ( 0.000000, 0.000000, -0.004166) 42 O ( 0.000000, 0.000000, 0.010369) 43 O ( 0.000000, 0.000000, 0.138727) 44 O ( 0.000000, 0.000000, 0.134273) 45 O ( 0.000000, 0.000000, 0.135139) 46 Ru ( 0.000000, 0.000000, -0.154268) 47 Ru ( 0.000000, 0.000000, 0.557156) 48 Ru ( 0.000000, 0.000000, -0.065456) 49 Ru ( 0.000000, 0.000000, 0.005603) 50 Ru ( 0.000000, 0.000000, 0.102869) 51 Ru ( 0.000000, 0.000000, -0.205801) 52 Ru ( 0.000000, 0.000000, 0.073966) 53 Ru ( 0.000000, 0.000000, -0.916053) 54 Ru ( 0.000000, 0.000000, -0.109987) 55 Ru ( 0.000000, 0.000000, 0.547254) 56 Ru ( 0.000000, 0.000000, -0.064871) 57 Ru ( 0.000000, 0.000000, 0.024514) 58 Ru ( 0.000000, 0.000000, 0.073334) 59 Ru ( 0.000000, 0.000000, -0.017220) 60 Ru ( 0.000000, 0.000000, -0.126773) 61 Ru ( 0.000000, 0.000000, 0.570826) 62 Ru ( 0.000000, 0.000000, -0.091005) 63 Ru ( 0.000000, 0.000000, 0.030917) 64 Ru ( 0.000000, 0.000000, -0.112139) 65 Ru ( 0.000000, 0.000000, 0.056199) 66 Ru ( 0.000000, 0.000000, -0.127087) 67 O ( 0.000000, 0.000000, -0.039006) 68 O ( 0.000000, 0.000000, 0.002464) 69 O ( 0.000000, 0.000000, 0.029867) 70 Ni ( 0.000000, 0.000000, 0.788801) 71 Ni ( 0.000000, 0.000000, 0.571548) 72 Ni ( 0.000000, 0.000000, 1.144277) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.869827 Potential: -543.755389 External: +0.000000 XC: -383.598940 Entropy (-ST): -1.621080 Local: +23.876629 -------------------------- Free energy: -513.228953 Extrapolated: -512.418413 Dipole-layer corrected work functions: 5.651187, 6.767704 eV Spin contamination: 2.978026 electrons Fermi level: -6.20945 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.38898 0.28586 -6.19589 0.15539 0 338 -6.35718 0.27139 -6.15567 0.12290 0 339 -6.29780 0.23585 -6.14287 0.11315 0 340 -6.27512 0.21951 -6.10596 0.08738 1 337 -6.36314 0.27434 -6.16371 0.12920 1 338 -6.34144 0.26306 -6.13587 0.10797 1 339 -6.28621 0.22767 -6.09579 0.08098 1 340 -6.22692 0.18119 -6.06220 0.06219 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00581 0.02079 -0.37026 1 O -0.00426 0.02007 0.42803 2 O -0.47427 -0.00200 -0.66888 3 O 0.47579 -0.00476 -0.66812 4 O -0.00861 -0.00143 -0.01296 5 O -0.07214 -0.02910 0.60765 6 O -0.03854 0.00961 -0.05090 7 O 0.03786 0.00331 -0.05613 8 O -0.00041 -0.00959 -0.01163 9 O 0.00627 -0.00302 -0.02318 10 O 0.00410 0.00566 0.00332 11 O 0.00035 -0.00935 -0.00929 12 O -0.01531 -0.01148 -0.02986 13 O 0.01037 -0.01196 0.01681 14 O 0.00008 -0.02352 -0.35538 15 O -0.00465 0.00174 0.38609 16 O -0.47290 0.00345 -0.66937 17 O 0.47681 0.00699 -0.66967 18 O -0.00091 -0.00164 -0.02467 19 O -0.05818 -0.12842 0.28104 20 O -0.05646 0.00225 -0.02532 21 O 0.04448 -0.01189 -0.06771 22 O 0.00319 0.00033 -0.00919 23 O 0.01190 0.00170 0.00744 24 O -0.00241 0.00999 -0.00145 25 O 0.00257 0.00487 -0.00716 26 O 0.03264 -0.01422 0.01121 27 O 0.01390 -0.02296 -0.03619 28 O -0.00186 -0.01589 -0.34429 29 O 0.00274 -0.01268 0.43060 30 O -0.47119 -0.00177 -0.67270 31 O 0.47660 -0.00171 -0.66974 32 O 0.00706 0.00296 -0.02585 33 O -0.07017 0.04319 0.40755 34 O -0.01194 -0.01865 -0.04996 35 O 0.00835 0.00050 -0.08270 36 O 0.00544 0.00521 0.01851 37 O 0.00847 0.00646 0.00396 38 O -0.00137 0.00198 0.00105 39 O -0.00937 0.00989 0.02302 40 O -0.00374 0.00698 0.01574 41 O -0.03119 0.02869 0.01749 42 O -0.00440 -0.01981 0.00427 43 O 0.00021 -0.00451 1.50883 44 O -0.00108 -0.00048 1.51856 45 O 0.00328 0.00626 1.50411 46 Ru -0.00381 0.00536 1.66156 47 Ru 0.00133 0.00608 -2.44214 48 Ru 0.01402 -0.07862 0.28526 49 Ru 0.01650 -0.02457 -0.27514 50 Ru 0.00715 0.00111 0.00411 51 Ru -0.00358 0.00412 0.01515 52 Ru 0.02961 0.03479 0.00723 53 Ru 0.00647 -0.00160 -0.01394 54 Ru -0.00068 -0.00226 1.66161 55 Ru -0.00909 -0.00565 -2.42913 56 Ru 0.01527 0.00738 0.37804 57 Ru 0.02512 0.00411 -0.37862 58 Ru -0.00011 0.00087 0.00116 59 Ru 0.00773 -0.00784 -0.01327 60 Ru 0.00004 -0.00261 1.65285 61 Ru -0.00936 -0.00296 -2.45173 62 Ru -0.00399 0.04959 0.35690 63 Ru 0.04275 0.05399 -0.31089 64 Ru 0.00038 0.00748 0.00347 65 Ru 0.00086 0.01127 -0.00639 66 Ru 0.01527 -0.01499 -0.02569 67 O -0.01749 -0.03952 -0.02370 68 O -0.00735 -0.02217 0.01890 69 O -0.00207 -0.00711 0.00008 70 Ni -0.00380 0.01695 0.00527 71 Ni -0.01173 -0.00300 0.01087 72 Ni 0.01624 0.00997 0.00862 Writing to Ni-ACD48-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 10.031 10.030 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 450.085 450.085 0.9% | Hamiltonian: 19.165 0.013 0.0% | Atomic: 0.015 0.015 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.017 0.017 0.0% | Communicate: 9.228 9.228 0.0% | Hartree integrate/restrict: 0.203 0.203 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.838 1.711 0.0% | Communicate bwd 0: 0.596 0.596 0.0% | Communicate bwd 1: 0.647 0.647 0.0% | Communicate fwd 0: 0.547 0.547 0.0% | Communicate fwd 1: 0.666 0.666 0.0% | fft: 0.292 0.292 0.0% | fft2: 0.379 0.379 0.0% | XC 3D grid: 4.830 4.830 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 50.537 4.133 0.0% | LCAO eigensolver: 23.056 0.018 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.113 7.113 0.0% | Orbital Layouts: 15.844 15.844 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.080 0.080 0.0% | LCAO to grid: 20.041 20.041 0.0% | Set positions (LCAO WFS): 3.307 2.601 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.354 0.354 0.0% | mktci: 0.344 0.344 0.0% | Redistribute: 0.040 0.040 0.0% | SCF-cycle: 50751.529 507.567 1.0% | Davidson: 49416.841 8879.230 16.8% |------| Apply hamiltonian: 1256.774 1256.774 2.4% || Subspace diag: 7047.033 0.571 0.0% | calc_h_matrix: 2875.520 1872.216 3.5% || Apply hamiltonian: 1003.304 1003.304 1.9% || diagonalize: 445.552 445.552 0.8% | rotate_psi: 3725.391 3725.391 7.1% |--| calc. matrices: 20052.336 13760.114 26.1% |---------| Apply hamiltonian: 6292.222 6292.222 11.9% |----| diagonalize: 4750.441 4750.441 9.0% |---| rotate_psi: 7431.027 7431.027 14.1% |-----| Density: 115.111 0.028 0.0% | Atomic density matrices: 17.763 17.763 0.0% | Mix: 6.453 6.453 0.0% | Multipole moments: 0.883 0.883 0.0% | Pseudo density: 89.985 89.962 0.2% | Symmetrize density: 0.023 0.023 0.0% | Hamiltonian: 535.370 0.366 0.0% | Atomic: 0.456 0.449 0.0% | XC Correction: 0.008 0.008 0.0% | Calculate atomic Hamiltonians: 0.473 0.473 0.0% | Communicate: 253.268 253.268 0.5% | Hartree integrate/restrict: 5.999 5.999 0.0% | Poisson: 137.165 48.951 0.1% | Communicate bwd 0: 16.780 16.780 0.0% | Communicate bwd 1: 18.213 18.213 0.0% | Communicate fwd 0: 15.176 15.176 0.0% | Communicate fwd 1: 18.869 18.869 0.0% | fft: 8.329 8.329 0.0% | fft2: 10.848 10.848 0.0% | XC 3D grid: 137.075 137.075 0.3% | vbar: 0.568 0.568 0.0% | Orthonormalize: 176.640 0.037 0.0% | calc_s_matrix: 31.198 31.198 0.1% | inverse-cholesky: 80.471 80.471 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 64.928 64.928 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1484.855 1484.855 2.8% || ------------------------------------------------------------------- Total: 52766.243 100.0% Memory usage: 492.50 MiB Date: Tue Jun 14 14:55:01 2022