___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node500.cluster Date: Tue Jun 14 02:59:51 2022 Arch: x86_64 Pid: 48360 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: 79.72 MiB Calculator: 231.49 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 223.06 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.51 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1327 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197344 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 3.193349 3.143284 24.852528 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 67 O 3.190140 3.156054 26.543186 ( 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 3.193269 6.213446 24.933443 ( 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 03:01:51 +0.44 +inf -652.200907 2 1 +0.6285 iter: 2 03:02:51 -0.09 -1.10 -754.515619 36 1 +0.4007 iter: 3 03:03:49 -0.10 -1.04 -836.797604 37 1 +6.8598 iter: 4 03:04:48 -0.82 -0.85 -565.713844 37 1 +1.5283 iter: 5 03:05:47 -0.64 -1.20 -590.706086 37 1 +2.7927 iter: 6 03:06:47 -0.88 -1.17 -522.090859 36 1 +2.2795 iter: 7 03:07:46 -1.09 -1.40 -525.104842 38 1 +3.2611 iter: 8 03:08:45 -1.54 -1.38 -512.306876 37 1 +3.6803 iter: 9 03:09:44 -1.87 -1.52 -512.645265 3 1 +3.4802 iter: 10 03:10:43 -2.12 -1.51 -512.802965 2 1 +2.6918 iter: 11 03:11:43 -1.94 -1.54 -527.375019 3 1 +6.8418 iter: 12 03:12:42 -1.61 -1.41 -515.142263 4 1 +2.1135 iter: 13 03:13:41 -1.93 -1.54 -512.992317 4 1 +2.0221 iter: 14 03:14:40 -2.34 -1.66 -513.775957 4 1 +2.2067 iter: 15 03:15:39 -2.09 -1.63 -513.121550 4 1 +1.9675 iter: 16 03:16:38 -2.17 -1.75 -511.672004 3 1 +2.5740 iter: 17 03:17:37 -2.23 -1.89 -511.722752 3 1 +3.7104 iter: 18 03:18:36 -1.94 -1.97 -524.361593 4 1 +2.0571 iter: 19 03:19:35 -2.21 -1.51 -512.215338 4 1 +1.9026 iter: 20 03:20:35 -2.54 -2.05 -511.191994 4 1 +1.9571 iter: 21 03:21:34 -2.74 -2.21 -511.159961 3 1 +2.0773 iter: 22 03:22:33 -2.59 -2.20 -511.964776 3 1 +3.6489 iter: 23 03:23:32 -2.96 -2.06 -511.045677 3 1 +3.0644 iter: 24 03:24:31 -3.27 -2.21 -510.595172 3 1 +2.9080 iter: 25 03:25:29 -3.57 -2.46 -510.702241 2 1 +2.7313 iter: 26 03:26:28 -3.63 -2.39 -510.952607 4 1 +2.7205 iter: 27 03:27:28 -3.54 -2.22 -510.680228 3 1 +2.9781 iter: 28 03:28:27 -3.55 -2.39 -510.982233 3 1 +3.3067 iter: 29 03:29:26 -3.27 -2.27 -510.958146 3 1 +2.6197 iter: 30 03:30:25 -3.16 -2.18 -510.659118 3 1 +2.5343 iter: 31 03:31:24 -3.59 -2.51 -510.697116 3 1 +2.7925 iter: 32 03:32:23 -3.86 -2.46 -510.623683 3 1 +2.8295 iter: 33 03:33:22 -3.70 -2.61 -510.677569 3 1 +2.8893 iter: 34 03:34:21 -3.76 -2.63 -510.719652 3 1 +2.8905 iter: 35 03:35:20 -4.01 -2.60 -510.670004 3 1 +2.8750 iter: 36 03:36:19 -3.85 -2.76 -510.669681 3 1 +2.4273 iter: 37 03:37:18 -3.83 -2.66 -510.636764 3 1 +2.5729 iter: 38 03:38:17 -4.48 -2.95 -510.626539 3 1 +2.5085 iter: 39 03:39:16 -4.82 -3.07 -510.623205 2 1 +2.4952 iter: 40 03:40:15 -5.20 -3.10 -510.623214 2 1 +2.5006 iter: 41 03:41:14 -4.80 -3.12 -510.671248 3 1 +2.4356 iter: 42 03:42:14 -4.69 -2.70 -510.633495 3 1 +2.4021 iter: 43 03:43:13 -4.76 -3.01 -510.645427 3 1 +2.4354 iter: 44 03:44:12 -4.49 -3.31 -510.673623 2 1 +2.4961 iter: 45 03:45:11 -4.62 -3.16 -510.666320 3 1 +2.4785 iter: 46 03:46:10 -4.89 -3.34 -510.657534 2 1 +2.4749 iter: 47 03:47:09 -5.46 -3.38 -510.655944 2 1 +2.4637 iter: 48 03:48:08 -5.54 -3.40 -510.664767 3 1 +2.4680 iter: 49 03:49:07 -5.22 -3.32 -510.677551 3 1 +2.4524 iter: 50 03:50:06 -5.06 -3.33 -510.693083 2 1 +2.4491 iter: 51 03:51:05 -5.14 -3.17 -510.679842 3 1 +2.3961 iter: 52 03:52:05 -4.76 -3.55 -510.680912 3 1 +2.2751 iter: 53 03:53:04 -4.77 -3.13 -510.683618 3 1 +2.2785 iter: 54 03:54:03 -5.15 -3.63 -510.680021 2 1 +2.2836 iter: 55 03:55:02 -5.91 -3.64 -510.680384 2 1 +2.2724 iter: 56 03:56:01 -6.18 -3.57 -510.681369 2 1 +2.2671 iter: 57 03:57:01 -6.09 -3.54 -510.682030 3 1 +2.2834 iter: 58 03:58:00 -5.95 -3.46 -510.682311 2 1 +2.2942 iter: 59 03:58:59 -5.51 -3.68 -510.685585 2 1 +2.2871 iter: 60 03:59:58 -5.40 -3.72 -510.694080 2 1 +2.2842 iter: 61 04:00:57 -5.23 -3.58 -510.701120 2 1 +2.2493 iter: 62 04:01:56 -5.38 -3.61 -510.690485 3 1 +2.2286 iter: 63 04:02:55 -5.34 -3.59 -510.701222 3 1 +2.2158 iter: 64 04:03:54 -5.35 -3.86 -510.704322 3 1 +2.1830 iter: 65 04:04:53 -5.42 -3.92 -510.708340 3 1 +2.1999 iter: 66 04:05:52 -5.31 -3.71 -510.715590 2 1 +2.1699 iter: 67 04:06:51 -5.20 -3.74 -510.719456 2 1 +2.1445 iter: 68 04:07:50 -5.47 -3.74 -510.718459 2 1 +2.1353 iter: 69 04:08:49 -5.39 -3.95 -510.723210 2 1 +2.1034 iter: 70 04:09:48 -5.23 -3.99 -510.727056 3 1 +2.0640 iter: 71 04:10:47 -5.46 -3.94 -510.727044 3 1 +2.0889 iter: 72 04:11:46 -5.74 -3.95 -510.725238 2 1 +2.0751 iter: 73 04:12:46 -6.06 -3.71 -510.726105 2 1 +2.0811 iter: 74 04:13:44 -6.50 -3.97 -510.726217 2 1 +2.0802 iter: 75 04:14:44 -6.58 -3.92 -510.727368 2 1 +2.0881 iter: 76 04:15:43 -6.40 -3.87 -510.727303 2 1 +2.1048 iter: 77 04:16:42 -6.68 -4.10 -510.727949 2 1 +2.1102 iter: 78 04:17:41 -6.33 -4.18 -510.731619 2 1 +2.1153 iter: 79 04:18:40 -6.08 -3.81 -510.731685 2 1 +2.1033 iter: 80 04:19:39 -5.89 -4.14 -510.734880 2 1 +2.1016 iter: 81 04:20:38 -5.89 -4.12 -510.734467 2 1 +2.0971 iter: 82 04:21:37 -5.70 -4.00 -510.738349 2 1 +2.1108 iter: 83 04:22:35 -5.77 -3.91 -510.737013 2 1 +2.1225 iter: 84 04:23:35 -6.23 -4.12 -510.736720 2 1 +2.1254 iter: 85 04:24:34 -6.39 -4.09 -510.738307 2 1 +2.1216 iter: 86 04:25:33 -5.13 -3.99 -510.749732 2 1 +2.0966 iter: 87 04:26:32 -5.12 -3.47 -510.743129 2 1 +2.1049 iter: 88 04:27:31 -5.08 -3.51 -510.755916 2 1 +2.1225 iter: 89 04:28:30 -5.16 -4.04 -510.757008 2 1 +2.1500 iter: 90 04:29:29 -5.03 -4.02 -510.766167 2 1 +2.1684 iter: 91 04:30:28 -4.83 -3.86 -510.773589 2 1 +2.1876 iter: 92 04:31:27 -4.85 -3.82 -510.759746 3 1 +2.2063 iter: 93 04:32:26 -4.94 -3.50 -510.751050 2 1 +2.2120 iter: 94 04:33:25 -5.29 -3.66 -510.761067 2 1 +2.2098 iter: 95 04:34:24 -5.31 -3.91 -510.766105 2 1 +2.1951 iter: 96 04:35:23 -5.61 -3.41 -510.765842 2 1 +2.2094 iter: 97 04:36:22 -5.74 -3.89 -510.768832 2 1 +2.2065 iter: 98 04:37:21 -6.02 -3.73 -510.768751 2 1 +2.2158 iter: 99 04:38:20 -5.05 -3.71 -510.752913 2 1 +2.2327 iter: 100 04:39:19 -4.96 -3.84 -510.768712 2 1 +2.2323 iter: 101 04:40:18 -4.80 -3.97 -510.779462 2 1 +2.2353 iter: 102 04:41:17 -5.06 -3.69 -510.775632 2 1 +2.2449 iter: 103 04:42:16 -4.89 -3.87 -510.788094 2 1 +2.2550 iter: 104 04:43:15 -4.85 -3.76 -510.792345 2 1 +2.2723 iter: 105 04:44:14 -4.85 -3.70 -510.779142 2 1 +2.2955 iter: 106 04:45:13 -5.37 -3.87 -510.779061 2 1 +2.2923 iter: 107 04:46:12 -5.71 -3.84 -510.778534 2 1 +2.2893 iter: 108 04:47:11 -5.82 -3.85 -510.775357 2 1 +2.2887 iter: 109 04:48:10 -5.68 -3.85 -510.770731 2 1 +2.2656 iter: 110 04:49:08 -5.83 -3.70 -510.770293 2 1 +2.2514 iter: 111 04:50:07 -6.00 -3.77 -510.769286 2 1 +2.2415 iter: 112 04:51:06 -5.53 -3.74 -510.776154 2 1 +2.2175 iter: 113 04:52:05 -5.01 -3.53 -510.786920 2 1 +2.2461 iter: 114 04:53:05 -4.87 -3.76 -510.794069 2 1 +2.2846 iter: 115 04:54:03 -4.78 -3.77 -510.803675 2 1 +2.3368 iter: 116 04:55:02 -4.80 -3.95 -510.808220 2 1 +2.3860 iter: 117 04:56:01 -4.96 -4.10 -510.813031 2 1 +2.4132 iter: 118 04:57:00 -5.29 -4.12 -510.814943 2 1 +2.4451 iter: 119 04:57:59 -5.14 -3.92 -510.805232 2 1 +2.4275 iter: 120 04:58:58 -5.51 -3.95 -510.804565 2 1 +2.4021 iter: 121 04:59:57 -5.29 -3.79 -510.812545 2 1 +2.4327 iter: 122 05:00:56 -4.84 -3.84 -510.820065 3 1 +2.4467 iter: 123 05:01:55 -4.77 -4.00 -510.825545 2 1 +2.4908 iter: 124 05:02:54 -5.16 -4.01 -510.826527 2 1 +2.5031 iter: 125 05:03:53 -5.02 -3.95 -510.836304 2 1 +2.5314 iter: 126 05:04:52 -5.23 -3.39 -510.829918 2 1 +2.5317 iter: 127 05:05:50 -5.42 -4.04 -510.832659 2 1 +2.5529 iter: 128 05:06:49 -5.72 -4.01 -510.832633 2 1 +2.5505 iter: 129 05:07:48 -5.53 -3.90 -510.835022 2 1 +2.5824 iter: 130 05:08:47 -5.58 -3.96 -510.835147 2 1 +2.6068 iter: 131 05:09:47 -5.69 -4.09 -510.836287 2 1 +2.6244 iter: 132 05:10:45 -5.70 -4.10 -510.836658 2 1 +2.6418 iter: 133 05:11:45 -5.70 -4.04 -510.838218 2 1 +2.6676 iter: 134 05:12:44 -5.79 -3.99 -510.839186 2 1 +2.6835 iter: 135 05:13:43 -5.95 -4.01 -510.838935 2 1 +2.6957 iter: 136 05:14:42 -6.23 -4.01 -510.838758 2 1 +2.6964 iter: 137 05:15:41 -5.95 -4.03 -510.837459 2 1 +2.6909 iter: 138 05:16:39 -5.81 -4.26 -510.835581 2 1 +2.6766 iter: 139 05:17:39 -6.15 -3.83 -510.836785 2 1 +2.6801 iter: 140 05:18:37 -6.88 -4.47 -510.836903 2 1 +2.6840 iter: 141 05:19:36 -7.35 -4.47 -510.836882 2 1 +2.6831 iter: 142 05:20:35 -7.44 -4.47 -510.837048 2 1 +2.6853 Converged after 142 iterations. Dipole moment: (-57.205914, -49.635074, -0.369642) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.697308) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.006309) 1 O ( 0.000000, 0.000000, 0.024955) 2 O ( 0.000000, 0.000000, -0.001358) 3 O ( 0.000000, 0.000000, -0.001467) 4 O ( 0.000000, 0.000000, -0.009759) 5 O ( 0.000000, 0.000000, -0.005143) 6 O ( 0.000000, 0.000000, 0.000593) 7 O ( 0.000000, 0.000000, 0.000281) 8 O ( 0.000000, 0.000000, 0.009945) 9 O ( 0.000000, 0.000000, 0.010278) 10 O ( 0.000000, 0.000000, 0.003723) 11 O ( 0.000000, 0.000000, 0.003821) 12 O ( 0.000000, 0.000000, -0.208835) 13 O ( 0.000000, 0.000000, -0.012850) 14 O ( 0.000000, 0.000000, 0.005678) 15 O ( 0.000000, 0.000000, 0.025221) 16 O ( 0.000000, 0.000000, -0.000913) 17 O ( 0.000000, 0.000000, -0.000747) 18 O ( 0.000000, 0.000000, -0.008867) 19 O ( 0.000000, 0.000000, -0.008591) 20 O ( 0.000000, 0.000000, -0.000186) 21 O ( 0.000000, 0.000000, -0.000439) 22 O ( 0.000000, 0.000000, 0.021254) 23 O ( 0.000000, 0.000000, 0.016488) 24 O ( 0.000000, 0.000000, -0.000870) 25 O ( 0.000000, 0.000000, -0.000240) 26 O ( 0.000000, 0.000000, -0.184276) 27 O ( 0.000000, 0.000000, 0.069016) 28 O ( 0.000000, 0.000000, 0.003803) 29 O ( 0.000000, 0.000000, 0.025163) 30 O ( 0.000000, 0.000000, -0.000436) 31 O ( 0.000000, 0.000000, -0.000443) 32 O ( 0.000000, 0.000000, -0.009938) 33 O ( 0.000000, 0.000000, -0.002120) 34 O ( 0.000000, 0.000000, 0.000220) 35 O ( 0.000000, 0.000000, -0.000107) 36 O ( 0.000000, 0.000000, 0.027394) 37 O ( 0.000000, 0.000000, 0.057041) 38 O ( 0.000000, 0.000000, -0.000305) 39 O ( 0.000000, 0.000000, 0.000688) 40 O ( 0.000000, 0.000000, 0.210965) 41 O ( 0.000000, 0.000000, 0.073205) 42 O ( 0.000000, 0.000000, 0.054586) 43 O ( 0.000000, 0.000000, 0.122614) 44 O ( 0.000000, 0.000000, 0.123182) 45 O ( 0.000000, 0.000000, 0.123321) 46 Ru ( 0.000000, 0.000000, -0.011165) 47 Ru ( 0.000000, 0.000000, 0.480262) 48 Ru ( 0.000000, 0.000000, -0.049430) 49 Ru ( 0.000000, 0.000000, -0.026991) 50 Ru ( 0.000000, 0.000000, 0.134876) 51 Ru ( 0.000000, 0.000000, -0.047544) 52 Ru ( 0.000000, 0.000000, -0.055551) 53 Ru ( 0.000000, 0.000000, -0.920325) 54 Ru ( 0.000000, 0.000000, -0.023793) 55 Ru ( 0.000000, 0.000000, 0.511180) 56 Ru ( 0.000000, 0.000000, -0.056591) 57 Ru ( 0.000000, 0.000000, 0.003924) 58 Ru ( 0.000000, 0.000000, 0.099812) 59 Ru ( 0.000000, 0.000000, 0.014104) 60 Ru ( 0.000000, 0.000000, -0.248416) 61 Ru ( 0.000000, 0.000000, -0.010275) 62 Ru ( 0.000000, 0.000000, 0.495919) 63 Ru ( 0.000000, 0.000000, -0.049662) 64 Ru ( 0.000000, 0.000000, 0.002836) 65 Ru ( 0.000000, 0.000000, -0.047203) 66 Ru ( 0.000000, 0.000000, -0.046813) 67 O ( 0.000000, 0.000000, -0.099507) 68 O ( 0.000000, 0.000000, -0.066423) 69 O ( 0.000000, 0.000000, -0.004323) 70 Ni ( 0.000000, 0.000000, 0.264660) 71 Ni ( 0.000000, 0.000000, 0.598770) 72 Ni ( 0.000000, 0.000000, 1.153873) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +376.438517 Potential: -530.496556 External: +0.000000 XC: -379.687783 Entropy (-ST): -1.698645 Local: +23.758097 -------------------------- Free energy: -511.686371 Extrapolated: -510.837048 Dipole-layer corrected work functions: 5.654527, 6.775989 eV Spin contamination: 2.794834 electrons Fermi level: -6.21526 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.40221 0.28880 -6.24617 0.19223 0 338 -6.35253 0.26594 -6.16226 0.12351 0 339 -6.28021 0.21897 -6.14065 0.10723 0 340 -6.23479 0.18289 -6.11873 0.09194 1 337 -6.36491 0.27235 -6.21414 0.16574 1 338 -6.30899 0.23952 -6.16590 0.12635 1 339 -6.26211 0.20501 -6.13056 0.10002 1 340 -6.21928 0.17001 -6.10673 0.08417 No gap Forces in eV/Ang: 0 O -0.00024 0.00898 -0.37149 1 O -0.00125 -0.01542 0.39021 2 O -0.47252 0.00063 -0.67461 3 O 0.47407 0.00004 -0.67374 4 O 0.01840 -0.14267 -0.03811 5 O -0.00004 0.08835 0.41677 6 O -0.00746 0.00259 -0.07448 7 O 0.00865 0.00239 -0.07961 8 O -0.01810 -0.01895 -0.01403 9 O -0.02057 0.06364 -0.27347 10 O 0.00433 0.00694 -0.00061 11 O 0.03310 0.03688 0.02225 12 O -0.03736 0.01657 -0.05422 13 O -0.13452 0.15078 -0.23634 14 O -0.00231 -0.01494 -0.36984 15 O 0.00029 0.01248 0.39510 16 O -0.47665 -0.00137 -0.67116 17 O 0.47678 -0.00245 -0.67109 18 O -0.00669 0.10159 -0.08427 19 O 0.00148 -0.09375 0.40202 20 O -0.04436 -0.00845 -0.04325 21 O 0.04196 -0.00417 -0.04651 22 O 0.26273 0.26181 0.20908 23 O -0.24328 0.31354 0.25494 24 O -0.04652 -0.00105 0.01642 25 O 0.05684 -0.01825 -0.02358 26 O 0.28944 0.35805 -0.15348 27 O -2.16562 -0.61967 0.66870 28 O -0.00120 -0.00484 -0.34851 29 O 0.00138 0.00139 0.45210 30 O -0.47448 0.00272 -0.67204 31 O 0.47490 0.00200 -0.67114 32 O -0.01744 0.01967 0.04330 33 O -0.00023 -0.05201 0.46960 34 O -0.04384 0.00072 -0.04610 35 O 0.04174 0.00109 -0.04741 36 O 0.34330 -0.37730 0.37223 37 O -0.21722 -0.22582 -0.71971 38 O -0.05052 0.00386 -0.02390 39 O 0.04552 -0.01451 -0.00526 40 O 0.54878 -0.46211 -0.11974 41 O 0.00661 0.61382 0.44996 42 O 0.09138 0.13676 0.67426 43 O 0.00125 -0.00381 1.49974 44 O -0.00106 0.00679 1.49505 45 O -0.00129 -0.00264 1.50748 46 Ru -0.00034 0.00192 1.66313 47 Ru 0.00112 -0.00100 -2.42598 48 Ru 0.00147 0.02652 0.36100 49 Ru 0.00270 -0.00155 -0.30215 50 Ru 0.00021 -0.02278 0.05340 51 Ru -0.11907 -0.06833 0.03894 52 Ru -0.00459 -1.86799 0.22697 53 Ru 0.05283 -0.14989 0.11425 54 Ru -0.00040 -0.00296 1.66748 55 Ru -0.00026 -0.00837 -2.44401 56 Ru -0.00291 -0.02914 0.38376 57 Ru 0.00979 0.03936 -0.35563 58 Ru -0.04068 -0.02021 -0.07813 59 Ru 0.12594 0.05273 0.43675 60 Ru 2.21438 0.29142 -0.03970 61 Ru -0.00047 0.00019 1.65588 62 Ru -0.00026 0.00914 -2.43574 63 Ru -0.00490 0.00664 0.40009 64 Ru 0.00681 -0.01834 -0.34882 65 Ru -0.05854 0.12213 -0.13174 66 Ru 0.01327 0.04954 0.52500 67 O -0.54456 0.41767 0.09469 68 O -0.02614 0.22668 -0.01829 69 O -0.33746 0.08864 -0.07290 70 Ni -0.03132 0.45352 0.01879 71 Ni -0.61227 0.13844 0.09149 72 Ni 0.58870 0.14642 -2.04407 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197607 0.000846 20.163722 ( 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 -0.001981 0.014405 23.357893 ( 0.0000, 0.0000, 0.0000) 9 O 3.196091 0.006253 22.718205 ( 0.0000, 0.0000, 0.0000) 10 O 1.243774 1.551014 21.416867 ( 0.0000, 0.0000, 0.0000) 11 O 5.150741 1.551676 21.417097 ( 0.0000, 0.0000, 0.0000) 12 O -0.007193 0.072422 25.809887 ( 0.0000, 0.0000, 0.0000) 13 O 4.404600 1.555670 24.656853 ( 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 3.196782 3.104035 20.164809 ( 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 0.002007 3.090914 23.358879 ( 0.0000, 0.0000, 0.0000) 23 O 3.191132 3.104207 22.721048 ( 0.0000, 0.0000, 0.0000) 24 O 1.245116 4.650671 21.409467 ( 0.0000, 0.0000, 0.0000) 25 O 5.147691 4.649655 21.408185 ( 0.0000, 0.0000, 0.0000) 26 O -0.003150 3.039997 25.806934 ( 0.0000, 0.0000, 0.0000) 27 O 4.378380 4.686645 24.580635 ( 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 3.196705 6.216910 20.179173 ( 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 0.001187 6.209536 23.305196 ( 0.0000, 0.0000, 0.0000) 37 O 3.192738 6.213161 22.623000 ( 0.0000, 0.0000, 0.0000) 38 O 1.245187 7.781648 21.410315 ( 0.0000, 0.0000, 0.0000) 39 O 5.147856 7.781980 21.409756 ( 0.0000, 0.0000, 0.0000) 40 O 0.004034 6.207774 25.707407 ( 0.0000, 0.0000, 0.0000) 41 O 4.409647 7.741368 24.584088 ( 0.0000, 0.0000, 0.0000) 42 O 1.980071 7.737283 24.584512 ( 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 -0.000843 -0.004549 21.440402 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195287 1.550574 21.459330 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194117 -0.067664 24.857634 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002777 1.550453 24.742541 ( 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 -0.001501 3.108791 21.437339 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198042 4.656214 21.452255 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.224983 3.147447 24.851961 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002101 6.217547 21.445223 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196834 7.778245 21.454705 ( 0.0000, 0.0000, 0.0000) 67 O 3.182361 3.162020 26.544539 ( 0.0000, 0.0000, 0.0000) 68 O 3.198790 -0.040245 26.544970 ( 0.0000, 0.0000, 0.0000) 69 O 1.977516 1.553333 24.661712 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004104 7.737695 24.575576 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.012594 4.699247 24.574964 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.201679 6.215538 24.904242 ( 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 05:22:54 -1.71 +inf -512.666343 3 1 +2.9185 iter: 2 05:23:54 -1.30 -2.05 -633.779042 34 1 +0.4238 iter: 3 05:24:54 -1.60 -1.19 -512.139259 35 1 +1.7543 iter: 4 05:25:53 -2.08 -2.13 -511.154652 3 1 +2.5932 iter: 5 05:26:52 -2.66 -2.73 -511.187651 3 1 +2.5697 iter: 6 05:27:51 -3.20 -2.72 -511.148950 3 1 +2.6941 iter: 7 05:28:50 -3.63 -2.99 -511.146652 3 1 +2.5664 iter: 8 05:29:49 -3.89 -3.00 -511.161079 3 1 +2.6589 iter: 9 05:30:48 -4.40 -2.95 -511.144270 2 1 +2.6803 iter: 10 05:31:47 -4.68 -3.28 -511.141909 3 1 +2.6614 iter: 11 05:32:47 -4.85 -3.34 -511.142185 3 1 +2.6522 iter: 12 05:33:46 -4.74 -3.37 -511.140167 2 1 +2.6416 iter: 13 05:34:45 -4.63 -3.26 -511.141347 3 1 +2.6757 iter: 14 05:35:44 -4.81 -3.69 -511.144578 2 1 +2.6745 iter: 15 05:36:44 -5.17 -3.44 -511.141174 2 1 +2.6741 iter: 16 05:37:43 -5.64 -3.82 -511.143320 2 1 +2.6743 iter: 17 05:38:42 -5.87 -3.57 -511.140537 2 1 +2.6656 iter: 18 05:39:41 -6.19 -3.94 -511.141277 2 1 +2.6725 iter: 19 05:40:40 -6.18 -3.95 -511.140619 2 1 +2.6629 iter: 20 05:41:39 -6.24 -3.93 -511.142025 2 1 +2.6728 iter: 21 05:42:38 -6.76 -3.93 -511.141574 2 1 +2.6702 iter: 22 05:43:37 -6.38 -4.01 -511.140792 2 1 +2.6711 iter: 23 05:44:36 -6.04 -3.64 -511.142341 2 1 +2.6692 iter: 24 05:45:35 -6.41 -4.07 -511.141042 2 1 +2.6626 iter: 25 05:46:35 -6.69 -3.95 -511.141565 2 1 +2.6686 iter: 26 05:47:34 -6.60 -3.97 -511.142175 2 1 +2.6687 iter: 27 05:48:33 -6.76 -4.41 -511.142231 2 1 +2.6695 iter: 28 05:49:32 -6.78 -4.43 -511.142255 2 1 +2.6675 iter: 29 05:50:31 -7.02 -4.55 -511.142191 2 1 +2.6652 iter: 30 05:51:30 -7.24 -4.41 -511.142409 2 1 +2.6654 iter: 31 05:52:29 -7.43 -4.58 -511.142444 2 1 +2.6645 Converged after 31 iterations. Dipole moment: (-58.024142, -48.120785, -0.370539) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.667220) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.005127) 1 O ( 0.000000, 0.000000, 0.024269) 2 O ( 0.000000, 0.000000, -0.004163) 3 O ( 0.000000, 0.000000, -0.004245) 4 O ( 0.000000, 0.000000, -0.010341) 5 O ( 0.000000, 0.000000, -0.004409) 6 O ( 0.000000, 0.000000, 0.000156) 7 O ( 0.000000, 0.000000, -0.000142) 8 O ( 0.000000, 0.000000, 0.008016) 9 O ( 0.000000, 0.000000, 0.009518) 10 O ( 0.000000, 0.000000, 0.003575) 11 O ( 0.000000, 0.000000, 0.003837) 12 O ( 0.000000, 0.000000, -0.202352) 13 O ( 0.000000, 0.000000, -0.011738) 14 O ( 0.000000, 0.000000, 0.004621) 15 O ( 0.000000, 0.000000, 0.024564) 16 O ( 0.000000, 0.000000, -0.003600) 17 O ( 0.000000, 0.000000, -0.003397) 18 O ( 0.000000, 0.000000, -0.009410) 19 O ( 0.000000, 0.000000, -0.008041) 20 O ( 0.000000, 0.000000, -0.000491) 21 O ( 0.000000, 0.000000, -0.000737) 22 O ( 0.000000, 0.000000, 0.020148) 23 O ( 0.000000, 0.000000, 0.015775) 24 O ( 0.000000, 0.000000, -0.000653) 25 O ( 0.000000, 0.000000, -0.000169) 26 O ( 0.000000, 0.000000, -0.176323) 27 O ( 0.000000, 0.000000, 0.063780) 28 O ( 0.000000, 0.000000, 0.002708) 29 O ( 0.000000, 0.000000, 0.024103) 30 O ( 0.000000, 0.000000, -0.003170) 31 O ( 0.000000, 0.000000, -0.003179) 32 O ( 0.000000, 0.000000, -0.009925) 33 O ( 0.000000, 0.000000, -0.001723) 34 O ( 0.000000, 0.000000, -0.000118) 35 O ( 0.000000, 0.000000, -0.000468) 36 O ( 0.000000, 0.000000, 0.025402) 37 O ( 0.000000, 0.000000, 0.055312) 38 O ( 0.000000, 0.000000, -0.000294) 39 O ( 0.000000, 0.000000, 0.000679) 40 O ( 0.000000, 0.000000, 0.212922) 41 O ( 0.000000, 0.000000, 0.073480) 42 O ( 0.000000, 0.000000, 0.052524) 43 O ( 0.000000, 0.000000, 0.129439) 44 O ( 0.000000, 0.000000, 0.129771) 45 O ( 0.000000, 0.000000, 0.127444) 46 Ru ( 0.000000, 0.000000, -0.052431) 47 Ru ( 0.000000, 0.000000, 0.520924) 48 Ru ( 0.000000, 0.000000, -0.062012) 49 Ru ( 0.000000, 0.000000, -0.019464) 50 Ru ( 0.000000, 0.000000, 0.132591) 51 Ru ( 0.000000, 0.000000, -0.044723) 52 Ru ( 0.000000, 0.000000, -0.052144) 53 Ru ( 0.000000, 0.000000, -0.883545) 54 Ru ( 0.000000, 0.000000, -0.062201) 55 Ru ( 0.000000, 0.000000, 0.523210) 56 Ru ( 0.000000, 0.000000, -0.070800) 57 Ru ( 0.000000, 0.000000, 0.013446) 58 Ru ( 0.000000, 0.000000, 0.087864) 59 Ru ( 0.000000, 0.000000, 0.012626) 60 Ru ( 0.000000, 0.000000, -0.221628) 61 Ru ( 0.000000, 0.000000, -0.045563) 62 Ru ( 0.000000, 0.000000, 0.512494) 63 Ru ( 0.000000, 0.000000, -0.061465) 64 Ru ( 0.000000, 0.000000, 0.008278) 65 Ru ( 0.000000, 0.000000, -0.051165) 66 Ru ( 0.000000, 0.000000, -0.051036) 67 O ( 0.000000, 0.000000, -0.088306) 68 O ( 0.000000, 0.000000, -0.062576) 69 O ( 0.000000, 0.000000, -0.006761) 70 Ni ( 0.000000, 0.000000, 0.246086) 71 Ni ( 0.000000, 0.000000, 0.588316) 72 Ni ( 0.000000, 0.000000, 1.145970) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +377.993277 Potential: -531.841123 External: +0.000000 XC: -380.224412 Entropy (-ST): -1.688662 Local: +23.774145 -------------------------- Free energy: -511.986775 Extrapolated: -511.142444 Dipole-layer corrected work functions: 5.653290, 6.777472 eV Spin contamination: 2.819847 electrons Fermi level: -6.21538 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.40891 0.29128 -6.24442 0.19069 0 338 -6.34811 0.26346 -6.16281 0.12384 0 339 -6.28516 0.22256 -6.14228 0.10832 0 340 -6.23666 0.18433 -6.12132 0.09359 1 337 -6.36307 0.27137 -6.21786 0.16873 1 338 -6.30608 0.23746 -6.16647 0.12670 1 339 -6.25486 0.19914 -6.12924 0.09901 1 340 -6.21390 0.16543 -6.10422 0.08253 No gap Forces in eV/Ang: 0 O -0.00023 0.00825 -0.37283 1 O -0.00234 -0.01489 0.40164 2 O -0.47514 0.00066 -0.67377 3 O 0.47691 0.00011 -0.67336 4 O 0.02368 -0.11443 0.01973 5 O 0.00115 0.09057 0.42342 6 O -0.00646 0.00323 -0.07327 7 O 0.00835 0.00291 -0.07843 8 O -0.01862 -0.00305 0.00784 9 O -0.01969 0.04683 -0.16077 10 O -0.00368 0.00626 -0.00038 11 O 0.00474 0.04419 0.02882 12 O -0.05147 -0.00823 -0.00195 13 O -0.00898 0.03995 -0.20182 14 O -0.00187 -0.01263 -0.36802 15 O 0.00166 0.01238 0.40226 16 O -0.47463 -0.00177 -0.67075 17 O 0.47508 -0.00312 -0.67086 18 O -0.00323 0.09661 -0.02708 19 O -0.00019 -0.09484 0.39842 20 O -0.04535 -0.00746 -0.04509 21 O 0.04281 -0.00250 -0.05040 22 O 0.19512 0.26370 0.17662 23 O -0.16197 0.26807 0.22811 24 O -0.04213 0.00809 0.00622 25 O 0.05549 -0.00261 -0.00598 26 O 0.25218 0.32791 -0.17017 27 O -1.57629 -0.46389 0.51153 28 O -0.00126 -0.00353 -0.34846 29 O 0.00134 0.00184 0.45437 30 O -0.47367 0.00323 -0.67175 31 O 0.47371 0.00258 -0.67063 32 O -0.00369 0.02175 0.05741 33 O -0.00067 -0.04294 0.46732 34 O -0.04405 -0.00191 -0.04938 35 O 0.04293 -0.00187 -0.04872 36 O 0.30420 -0.30854 0.31581 37 O -0.17615 -0.14541 -0.41747 38 O -0.03936 0.00014 0.00049 39 O 0.02727 -0.02316 0.02113 40 O 0.49583 -0.39011 -0.09216 41 O 0.06979 0.37674 0.35876 42 O 0.10802 -0.00723 0.57095 43 O 0.00117 0.00054 1.49840 44 O 0.00018 0.00114 1.49319 45 O -0.00129 -0.00114 1.51026 46 Ru -0.00051 0.00181 1.66371 47 Ru 0.00001 0.00002 -2.43328 48 Ru 0.00522 0.01608 0.37070 49 Ru 0.00231 -0.00414 -0.30065 50 Ru 0.00016 0.00424 0.00890 51 Ru -0.12549 -0.01056 -0.00130 52 Ru -0.18187 -1.15272 0.13906 53 Ru 0.18028 0.01051 0.07369 54 Ru -0.00036 -0.00304 1.66760 55 Ru -0.00220 -0.00651 -2.44175 56 Ru -0.00582 -0.02378 0.39529 57 Ru 0.00916 0.03539 -0.35098 58 Ru 0.00018 -0.00719 -0.04737 59 Ru 0.03154 -0.07401 0.21179 60 Ru 1.55199 -0.01481 0.17454 61 Ru -0.00021 0.00042 1.65567 62 Ru 0.00096 0.00596 -2.43629 63 Ru -0.00611 0.00780 0.42864 64 Ru 0.00686 -0.01572 -0.34372 65 Ru -0.02553 0.03059 -0.08232 66 Ru -0.01641 0.08773 0.22929 67 O -0.52774 0.37276 -0.02196 68 O -0.01251 0.23098 0.08121 69 O -0.09218 -0.03395 -0.02203 70 Ni 0.00674 0.35563 0.03202 71 Ni -0.54435 0.10693 0.02166 72 Ni 0.34360 0.08242 -1.98131 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198064 -0.001475 20.163992 ( 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 -0.002348 0.014312 23.358003 ( 0.0000, 0.0000, 0.0000) 9 O 3.195700 0.007213 22.714794 ( 0.0000, 0.0000, 0.0000) 10 O 1.243718 1.551139 21.416859 ( 0.0000, 0.0000, 0.0000) 11 O 5.150894 1.552534 21.417653 ( 0.0000, 0.0000, 0.0000) 12 O -0.008181 0.072310 25.809740 ( 0.0000, 0.0000, 0.0000) 13 O 4.404162 1.556690 24.652793 ( 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 3.196711 3.105954 20.164155 ( 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 0.006004 3.096122 23.362437 ( 0.0000, 0.0000, 0.0000) 23 O 3.187762 3.109599 22.725612 ( 0.0000, 0.0000, 0.0000) 24 O 1.244275 4.650812 21.409611 ( 0.0000, 0.0000, 0.0000) 25 O 5.148791 4.649571 21.408030 ( 0.0000, 0.0000, 0.0000) 26 O 0.001912 3.046540 25.803606 ( 0.0000, 0.0000, 0.0000) 27 O 4.346003 4.677154 24.591071 ( 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 3.196603 6.217335 20.180278 ( 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 0.007280 6.203296 23.311555 ( 0.0000, 0.0000, 0.0000) 37 O 3.189171 6.210120 22.614123 ( 0.0000, 0.0000, 0.0000) 38 O 1.244386 7.781659 21.410274 ( 0.0000, 0.0000, 0.0000) 39 O 5.148433 7.781540 21.410119 ( 0.0000, 0.0000, 0.0000) 40 O 0.013944 6.199915 25.705529 ( 0.0000, 0.0000, 0.0000) 41 O 4.410895 7.749305 24.591368 ( 0.0000, 0.0000, 0.0000) 42 O 1.982171 7.737439 24.596010 ( 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 -0.000839 -0.004522 21.440670 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192820 1.550246 21.459388 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190891 -0.091930 24.860565 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000522 1.550328 24.744081 ( 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 -0.001582 3.108622 21.436339 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198861 4.655014 21.456907 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.257030 3.147789 24.854966 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002674 6.218342 21.443493 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196571 7.779900 21.459850 ( 0.0000, 0.0000, 0.0000) 67 O 3.171896 3.169481 26.544347 ( 0.0000, 0.0000, 0.0000) 68 O 3.198515 -0.035688 26.546369 ( 0.0000, 0.0000, 0.0000) 69 O 1.975185 1.552916 24.661171 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004049 7.744927 24.576182 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.023494 4.701425 24.575537 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.208978 6.217300 24.864953 ( 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 05:54:48 -1.68 +inf -513.165016 3 1 +3.0456 iter: 2 05:55:47 -1.24 -2.03 -643.709372 34 1 +0.5260 iter: 3 05:56:47 -1.58 -1.17 -512.894236 33 1 +1.6982 iter: 4 05:57:46 -2.03 -2.05 -511.440875 4 1 +2.5507 iter: 5 05:58:45 -2.60 -2.64 -511.442412 3 1 +2.5623 iter: 6 05:59:45 -3.15 -2.72 -511.403834 3 1 +2.6967 iter: 7 06:00:44 -3.63 -2.98 -511.395165 3 1 +2.5936 iter: 8 06:01:43 -3.86 -3.05 -511.404548 3 1 +2.6486 iter: 9 06:02:43 -4.35 -3.00 -511.391850 2 1 +2.6711 iter: 10 06:03:42 -4.64 -3.25 -511.389673 3 1 +2.6542 iter: 11 06:04:41 -4.85 -3.33 -511.391311 2 1 +2.6556 iter: 12 06:05:40 -4.85 -3.39 -511.389617 2 1 +2.6712 iter: 13 06:06:39 -4.75 -3.38 -511.387324 3 1 +2.6398 iter: 14 06:07:38 -4.82 -3.43 -511.407001 3 1 +2.6796 iter: 15 06:08:37 -4.83 -3.07 -511.389493 2 1 +2.6857 iter: 16 06:09:36 -5.31 -3.57 -511.392392 2 1 +2.6902 iter: 17 06:10:35 -5.53 -3.63 -511.390781 2 1 +2.6859 iter: 18 06:11:35 -5.88 -3.86 -511.389838 2 1 +2.6807 iter: 19 06:12:34 -6.18 -3.97 -511.389812 2 1 +2.6771 iter: 20 06:13:33 -6.43 -3.99 -511.390660 2 1 +2.6850 iter: 21 06:14:32 -6.26 -3.98 -511.391320 2 1 +2.6797 iter: 22 06:15:31 -6.13 -3.81 -511.390253 2 1 +2.6824 iter: 23 06:16:30 -6.75 -4.09 -511.390699 2 1 +2.6830 iter: 24 06:17:30 -6.74 -4.11 -511.391089 2 1 +2.6840 iter: 25 06:18:29 -6.37 -4.17 -511.390354 2 1 +2.6805 iter: 26 06:19:28 -6.67 -4.10 -511.390864 2 1 +2.6832 iter: 27 06:20:27 -7.00 -4.23 -511.390724 2 1 +2.6787 iter: 28 06:21:26 -7.03 -4.22 -511.390622 2 1 +2.6820 iter: 29 06:22:26 -7.02 -4.17 -511.391561 2 1 +2.6855 iter: 30 06:23:25 -6.68 -4.15 -511.390779 2 1 +2.6826 iter: 31 06:24:24 -6.63 -4.31 -511.391587 2 1 +2.6852 iter: 32 06:25:23 -6.79 -4.54 -511.390845 2 1 +2.6815 iter: 33 06:26:22 -6.91 -4.29 -511.391388 2 1 +2.6864 iter: 34 06:27:22 -7.07 -4.46 -511.391698 2 1 +2.6872 iter: 35 06:28:21 -7.36 -4.81 -511.391708 2 1 +2.6879 iter: 36 06:29:20 -7.61 -4.88 -511.391637 2 1 +2.6877 Converged after 36 iterations. Dipole moment: (-59.118580, -46.877499, -0.371204) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.685182) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004243) 1 O ( 0.000000, 0.000000, 0.024415) 2 O ( 0.000000, 0.000000, -0.006101) 3 O ( 0.000000, 0.000000, -0.006151) 4 O ( 0.000000, 0.000000, -0.010415) 5 O ( 0.000000, 0.000000, -0.003878) 6 O ( 0.000000, 0.000000, -0.000045) 7 O ( 0.000000, 0.000000, -0.000315) 8 O ( 0.000000, 0.000000, 0.006512) 9 O ( 0.000000, 0.000000, 0.008595) 10 O ( 0.000000, 0.000000, 0.003411) 11 O ( 0.000000, 0.000000, 0.003821) 12 O ( 0.000000, 0.000000, -0.196749) 13 O ( 0.000000, 0.000000, -0.010367) 14 O ( 0.000000, 0.000000, 0.003833) 15 O ( 0.000000, 0.000000, 0.024781) 16 O ( 0.000000, 0.000000, -0.005405) 17 O ( 0.000000, 0.000000, -0.005153) 18 O ( 0.000000, 0.000000, -0.009676) 19 O ( 0.000000, 0.000000, -0.007578) 20 O ( 0.000000, 0.000000, -0.000632) 21 O ( 0.000000, 0.000000, -0.000868) 22 O ( 0.000000, 0.000000, 0.019974) 23 O ( 0.000000, 0.000000, 0.012832) 24 O ( 0.000000, 0.000000, -0.000353) 25 O ( 0.000000, 0.000000, -0.000145) 26 O ( 0.000000, 0.000000, -0.173729) 27 O ( 0.000000, 0.000000, 0.057733) 28 O ( 0.000000, 0.000000, 0.002065) 29 O ( 0.000000, 0.000000, 0.023939) 30 O ( 0.000000, 0.000000, -0.004992) 31 O ( 0.000000, 0.000000, -0.004986) 32 O ( 0.000000, 0.000000, -0.009253) 33 O ( 0.000000, 0.000000, -0.001400) 34 O ( 0.000000, 0.000000, -0.000283) 35 O ( 0.000000, 0.000000, -0.000664) 36 O ( 0.000000, 0.000000, 0.024659) 37 O ( 0.000000, 0.000000, 0.052650) 38 O ( 0.000000, 0.000000, -0.000620) 39 O ( 0.000000, 0.000000, 0.000307) 40 O ( 0.000000, 0.000000, 0.214094) 41 O ( 0.000000, 0.000000, 0.074262) 42 O ( 0.000000, 0.000000, 0.050154) 43 O ( 0.000000, 0.000000, 0.133064) 44 O ( 0.000000, 0.000000, 0.133400) 45 O ( 0.000000, 0.000000, 0.129992) 46 Ru ( 0.000000, 0.000000, -0.082468) 47 Ru ( 0.000000, 0.000000, 0.544867) 48 Ru ( 0.000000, 0.000000, -0.066598) 49 Ru ( 0.000000, 0.000000, -0.012959) 50 Ru ( 0.000000, 0.000000, 0.126663) 51 Ru ( 0.000000, 0.000000, -0.042304) 52 Ru ( 0.000000, 0.000000, -0.047954) 53 Ru ( 0.000000, 0.000000, -0.878144) 54 Ru ( 0.000000, 0.000000, -0.089778) 55 Ru ( 0.000000, 0.000000, 0.534627) 56 Ru ( 0.000000, 0.000000, -0.077011) 57 Ru ( 0.000000, 0.000000, 0.018938) 58 Ru ( 0.000000, 0.000000, 0.080313) 59 Ru ( 0.000000, 0.000000, 0.005135) 60 Ru ( 0.000000, 0.000000, -0.165857) 61 Ru ( 0.000000, 0.000000, -0.068328) 62 Ru ( 0.000000, 0.000000, 0.525267) 63 Ru ( 0.000000, 0.000000, -0.066538) 64 Ru ( 0.000000, 0.000000, 0.011948) 65 Ru ( 0.000000, 0.000000, -0.054758) 66 Ru ( 0.000000, 0.000000, -0.057799) 67 O ( 0.000000, 0.000000, -0.062227) 68 O ( 0.000000, 0.000000, -0.057738) 69 O ( 0.000000, 0.000000, -0.010207) 70 Ni ( 0.000000, 0.000000, 0.245884) 71 Ni ( 0.000000, 0.000000, 0.582446) 72 Ni ( 0.000000, 0.000000, 1.131691) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +381.005298 Potential: -534.427899 External: +0.000000 XC: -380.903693 Entropy (-ST): -1.676999 Local: +23.773157 -------------------------- Free energy: -512.230136 Extrapolated: -511.391637 Dipole-layer corrected work functions: 5.652528, 6.778729 eV Spin contamination: 2.803945 electrons Fermi level: -6.21563 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.41506 0.29340 -6.24247 0.18890 0 338 -6.34457 0.26135 -6.16331 0.12404 0 339 -6.29031 0.22616 -6.14414 0.10951 0 340 -6.23840 0.18556 -6.12292 0.09450 1 337 -6.36204 0.27072 -6.21974 0.17009 1 338 -6.30487 0.23646 -6.16812 0.12781 1 339 -6.24893 0.19416 -6.12639 0.09687 1 340 -6.21028 0.16221 -6.10105 0.08042 No gap Forces in eV/Ang: 0 O -0.00014 0.00770 -0.37309 1 O -0.00363 -0.01493 0.40979 2 O -0.47602 0.00076 -0.67302 3 O 0.47793 0.00020 -0.67303 4 O 0.02511 -0.07243 0.05178 5 O 0.00283 0.09447 0.43084 6 O -0.00632 0.00377 -0.07099 7 O 0.00897 0.00287 -0.07601 8 O -0.01157 0.00815 0.01608 9 O -0.02637 0.03577 -0.05979 10 O -0.00828 0.00906 0.00205 11 O -0.02151 0.05509 0.03770 12 O -0.06713 0.00196 0.02901 13 O 0.10906 -0.01915 -0.15231 14 O -0.00143 -0.00978 -0.36538 15 O 0.00258 0.01254 0.40749 16 O -0.47441 -0.00201 -0.67022 17 O 0.47523 -0.00349 -0.67046 18 O -0.00245 0.07472 0.00997 19 O -0.00002 -0.09532 0.39649 20 O -0.04626 -0.00585 -0.04735 21 O 0.04343 -0.00034 -0.05440 22 O 0.13372 0.26654 0.12389 23 O -0.08781 0.19899 0.18405 24 O -0.03537 0.00961 -0.00898 25 O 0.04568 0.00751 0.01542 26 O 0.20340 0.25639 -0.13215 27 O -0.93129 -0.24303 0.38395 28 O -0.00112 -0.00265 -0.34735 29 O 0.00106 0.00219 0.45413 30 O -0.47382 0.00340 -0.67145 31 O 0.47360 0.00282 -0.67006 32 O 0.00828 0.01606 0.05019 33 O 0.00022 -0.03457 0.46239 34 O -0.04489 -0.00482 -0.05332 35 O 0.04448 -0.00468 -0.05050 36 O 0.27336 -0.23888 0.21193 37 O -0.13794 -0.08315 -0.14320 38 O -0.03538 -0.00545 0.02486 39 O 0.01730 -0.03516 0.05080 40 O 0.43674 -0.34877 -0.06739 41 O 0.14369 0.17856 0.30252 42 O 0.08181 -0.10119 0.48286 43 O 0.00093 0.00198 1.49912 44 O 0.00130 -0.00097 1.49373 45 O -0.00122 -0.00055 1.51435 46 Ru -0.00062 0.00139 1.66143 47 Ru -0.00092 0.00051 -2.44012 48 Ru 0.01000 0.00632 0.37332 49 Ru 0.00115 -0.00666 -0.30182 50 Ru -0.01589 0.01568 -0.00806 51 Ru -0.10735 0.04211 0.00228 52 Ru -0.23007 -0.46954 0.16367 53 Ru 0.25881 0.08784 0.03739 54 Ru -0.00021 -0.00259 1.66477 55 Ru -0.00410 -0.00616 -2.44325 56 Ru -0.00697 -0.01711 0.39600 57 Ru 0.00756 0.03201 -0.34768 58 Ru 0.01393 0.00142 -0.01685 59 Ru -0.03646 -0.13918 0.02788 60 Ru 0.79974 -0.38058 0.25331 61 Ru 0.00005 0.00053 1.65310 62 Ru 0.00206 0.00503 -2.43850 63 Ru -0.00523 0.00942 0.45265 64 Ru 0.00696 -0.01468 -0.34114 65 Ru -0.01133 -0.03255 -0.02364 66 Ru -0.02977 0.08165 -0.00056 67 O -0.50218 0.29721 0.00855 68 O -0.00139 0.22016 0.07833 69 O 0.06357 -0.12173 -0.00546 70 Ni 0.03277 0.23176 0.04698 71 Ni -0.46038 0.08935 -0.03548 72 Ni 0.12385 0.03977 -1.84474 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198564 -0.003341 20.164691 ( 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 -0.002631 0.014362 23.358217 ( 0.0000, 0.0000, 0.0000) 9 O 3.195185 0.008086 22.712554 ( 0.0000, 0.0000, 0.0000) 10 O 1.243599 1.551315 21.416886 ( 0.0000, 0.0000, 0.0000) 11 O 5.150696 1.553598 21.418368 ( 0.0000, 0.0000, 0.0000) 12 O -0.009446 0.072372 25.809987 ( 0.0000, 0.0000, 0.0000) 13 O 4.405315 1.557014 24.649186 ( 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 3.196643 3.107669 20.163949 ( 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 0.009403 3.101685 23.365461 ( 0.0000, 0.0000, 0.0000) 23 O 3.185202 3.114339 22.729825 ( 0.0000, 0.0000, 0.0000) 24 O 1.243478 4.650974 21.409549 ( 0.0000, 0.0000, 0.0000) 25 O 5.149812 4.649615 21.408165 ( 0.0000, 0.0000, 0.0000) 26 O 0.006594 3.052447 25.800661 ( 0.0000, 0.0000, 0.0000) 27 O 4.320620 4.670205 24.600412 ( 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 3.196659 6.217699 20.181327 ( 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 0.013326 6.197639 23.316813 ( 0.0000, 0.0000, 0.0000) 37 O 3.185912 6.207733 22.608456 ( 0.0000, 0.0000, 0.0000) 38 O 1.243583 7.781591 21.410566 ( 0.0000, 0.0000, 0.0000) 39 O 5.148917 7.780905 21.410916 ( 0.0000, 0.0000, 0.0000) 40 O 0.023630 6.192116 25.703875 ( 0.0000, 0.0000, 0.0000) 41 O 4.413249 7.755036 24.598351 ( 0.0000, 0.0000, 0.0000) 42 O 1.983989 7.736366 24.607007 ( 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 -0.001075 -0.004352 21.440751 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190481 1.550617 21.459548 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186949 -0.108286 24.864138 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.005047 1.551168 24.745220 ( 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 -0.001510 3.108556 21.435698 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198823 4.652913 21.459353 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.280550 3.143048 24.859086 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003107 6.218346 21.442478 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196127 7.781521 21.462214 ( 0.0000, 0.0000, 0.0000) 67 O 3.161161 3.176317 26.544728 ( 0.0000, 0.0000, 0.0000) 68 O 3.198373 -0.031023 26.547698 ( 0.0000, 0.0000, 0.0000) 69 O 1.974759 1.551304 24.660788 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.003647 7.750860 24.577032 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.033876 4.703509 24.575372 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.213720 6.218604 24.825256 ( 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 06:31:39 -1.85 +inf -512.682337 3 1 +2.8410 iter: 2 06:32:38 -1.45 -2.13 -604.692907 36 1 +0.0944 iter: 3 06:33:37 -1.73 -1.24 -511.905764 37 1 +1.7345 iter: 4 06:34:36 -2.29 -2.30 -511.553288 3 1 +2.5368 iter: 5 06:35:35 -2.90 -2.68 -511.552556 3 1 +2.5666 iter: 6 06:36:35 -3.38 -3.00 -511.549724 3 1 +2.6100 iter: 7 06:37:34 -3.70 -3.05 -511.550019 3 1 +2.6282 iter: 8 06:38:33 -3.99 -3.19 -511.569549 3 1 +2.7023 iter: 9 06:39:33 -4.53 -3.03 -511.550315 3 1 +2.6943 iter: 10 06:40:31 -5.03 -3.37 -511.551179 2 1 +2.7090 iter: 11 06:41:31 -5.25 -3.33 -511.554147 3 1 +2.6862 iter: 12 06:42:29 -5.06 -3.24 -511.548747 2 1 +2.6814 iter: 13 06:43:28 -5.19 -3.42 -511.547749 2 1 +2.6644 iter: 14 06:44:28 -5.34 -3.24 -511.550348 3 1 +2.6831 iter: 15 06:45:27 -5.53 -3.50 -511.548162 2 1 +2.6788 iter: 16 06:46:26 -5.24 -3.37 -511.554045 3 1 +2.6657 iter: 17 06:47:25 -5.27 -3.25 -511.550300 3 1 +2.7005 iter: 18 06:48:25 -5.54 -3.52 -511.549269 3 1 +2.6965 iter: 19 06:49:24 -5.06 -3.62 -511.548328 2 1 +2.6851 iter: 20 06:50:23 -5.04 -3.69 -511.547488 2 1 +2.6813 iter: 21 06:51:22 -5.16 -3.70 -511.554572 3 1 +2.7041 iter: 22 06:52:21 -5.46 -3.47 -511.549211 2 1 +2.7003 iter: 23 06:53:20 -5.99 -4.02 -511.549360 2 1 +2.6998 iter: 24 06:54:20 -6.34 -4.06 -511.549235 2 1 +2.6982 iter: 25 06:55:19 -6.47 -4.14 -511.548716 2 1 +2.6955 iter: 26 06:56:17 -6.49 -4.21 -511.549318 2 1 +2.6990 iter: 27 06:57:17 -6.62 -4.32 -511.549442 2 1 +2.6954 iter: 28 06:58:16 -6.74 -4.16 -511.548943 2 1 +2.6979 iter: 29 06:59:15 -6.96 -4.18 -511.548991 2 1 +2.6973 iter: 30 07:00:14 -7.07 -4.22 -511.549128 2 1 +2.6978 iter: 31 07:01:14 -7.16 -4.26 -511.549411 2 1 +2.6994 iter: 32 07:02:13 -7.15 -4.52 -511.549916 2 1 +2.7022 iter: 33 07:03:12 -7.11 -4.52 -511.549202 2 1 +2.7002 iter: 34 07:04:11 -7.19 -4.31 -511.549625 2 1 +2.6996 iter: 35 07:05:10 -7.55 -4.64 -511.549650 2 1 +2.7011 Converged after 35 iterations. Dipole moment: (-60.170613, -46.209979, -0.371592) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.697486) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003662) 1 O ( 0.000000, 0.000000, 0.024505) 2 O ( 0.000000, 0.000000, -0.007296) 3 O ( 0.000000, 0.000000, -0.007316) 4 O ( 0.000000, 0.000000, -0.010394) 5 O ( 0.000000, 0.000000, -0.003566) 6 O ( 0.000000, 0.000000, -0.000153) 7 O ( 0.000000, 0.000000, -0.000394) 8 O ( 0.000000, 0.000000, 0.005339) 9 O ( 0.000000, 0.000000, 0.007815) 10 O ( 0.000000, 0.000000, 0.003394) 11 O ( 0.000000, 0.000000, 0.003773) 12 O ( 0.000000, 0.000000, -0.194271) 13 O ( 0.000000, 0.000000, -0.008956) 14 O ( 0.000000, 0.000000, 0.003310) 15 O ( 0.000000, 0.000000, 0.024920) 16 O ( 0.000000, 0.000000, -0.006474) 17 O ( 0.000000, 0.000000, -0.006184) 18 O ( 0.000000, 0.000000, -0.009877) 19 O ( 0.000000, 0.000000, -0.007262) 20 O ( 0.000000, 0.000000, -0.000714) 21 O ( 0.000000, 0.000000, -0.000939) 22 O ( 0.000000, 0.000000, 0.019917) 23 O ( 0.000000, 0.000000, 0.010171) 24 O ( 0.000000, 0.000000, -0.000134) 25 O ( 0.000000, 0.000000, -0.000165) 26 O ( 0.000000, 0.000000, -0.173007) 27 O ( 0.000000, 0.000000, 0.055221) 28 O ( 0.000000, 0.000000, 0.001697) 29 O ( 0.000000, 0.000000, 0.023831) 30 O ( 0.000000, 0.000000, -0.006070) 31 O ( 0.000000, 0.000000, -0.006038) 32 O ( 0.000000, 0.000000, -0.008741) 33 O ( 0.000000, 0.000000, -0.001174) 34 O ( 0.000000, 0.000000, -0.000374) 35 O ( 0.000000, 0.000000, -0.000777) 36 O ( 0.000000, 0.000000, 0.024371) 37 O ( 0.000000, 0.000000, 0.050895) 38 O ( 0.000000, 0.000000, -0.000883) 39 O ( 0.000000, 0.000000, -0.000035) 40 O ( 0.000000, 0.000000, 0.216843) 41 O ( 0.000000, 0.000000, 0.075712) 42 O ( 0.000000, 0.000000, 0.048787) 43 O ( 0.000000, 0.000000, 0.134802) 44 O ( 0.000000, 0.000000, 0.135208) 45 O ( 0.000000, 0.000000, 0.131327) 46 Ru ( 0.000000, 0.000000, -0.100905) 47 Ru ( 0.000000, 0.000000, 0.556849) 48 Ru ( 0.000000, 0.000000, -0.067937) 49 Ru ( 0.000000, 0.000000, -0.009153) 50 Ru ( 0.000000, 0.000000, 0.121801) 51 Ru ( 0.000000, 0.000000, -0.041861) 52 Ru ( 0.000000, 0.000000, -0.044312) 53 Ru ( 0.000000, 0.000000, -0.880951) 54 Ru ( 0.000000, 0.000000, -0.106623) 55 Ru ( 0.000000, 0.000000, 0.541318) 56 Ru ( 0.000000, 0.000000, -0.079611) 57 Ru ( 0.000000, 0.000000, 0.021627) 58 Ru ( 0.000000, 0.000000, 0.077661) 59 Ru ( 0.000000, 0.000000, -0.004748) 60 Ru ( 0.000000, 0.000000, -0.124951) 61 Ru ( 0.000000, 0.000000, -0.081006) 62 Ru ( 0.000000, 0.000000, 0.532010) 63 Ru ( 0.000000, 0.000000, -0.068719) 64 Ru ( 0.000000, 0.000000, 0.013950) 65 Ru ( 0.000000, 0.000000, -0.058470) 66 Ru ( 0.000000, 0.000000, -0.062825) 67 O ( 0.000000, 0.000000, -0.044034) 68 O ( 0.000000, 0.000000, -0.054269) 69 O ( 0.000000, 0.000000, -0.012553) 70 Ni ( 0.000000, 0.000000, 0.255489) 71 Ni ( 0.000000, 0.000000, 0.577146) 72 Ni ( 0.000000, 0.000000, 1.122322) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +383.878491 Potential: -536.864424 External: +0.000000 XC: -381.501998 Entropy (-ST): -1.668214 Local: +23.772387 -------------------------- Free energy: -512.383757 Extrapolated: -511.549650 Dipole-layer corrected work functions: 5.652350, 6.779727 eV Spin contamination: 2.799868 electrons Fermi level: -6.21604 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.41862 0.29449 -6.24222 0.18836 0 338 -6.34215 0.25974 -6.16367 0.12400 0 339 -6.29424 0.22871 -6.14628 0.11078 0 340 -6.23996 0.18650 -6.12346 0.09459 1 337 -6.36140 0.27018 -6.22088 0.17070 1 338 -6.30572 0.23677 -6.17044 0.12932 1 339 -6.24519 0.19079 -6.12467 0.09542 1 340 -6.20930 0.16105 -6.09894 0.07889 No gap Forces in eV/Ang: 0 O -0.00006 0.00742 -0.37308 1 O -0.00457 -0.01531 0.41481 2 O -0.47616 0.00089 -0.67292 3 O 0.47814 0.00022 -0.67317 4 O 0.02292 -0.03437 0.06680 5 O 0.00346 0.09785 0.43739 6 O -0.00701 0.00403 -0.06779 7 O 0.01039 0.00238 -0.07242 8 O 0.00143 0.02321 0.01736 9 O -0.03522 0.02426 0.01241 10 O -0.01374 0.01264 0.00432 11 O -0.03950 0.06254 0.04175 12 O -0.07417 0.02641 0.04996 13 O 0.19941 -0.07641 -0.11642 14 O -0.00106 -0.00751 -0.36327 15 O 0.00291 0.01248 0.41146 16 O -0.47450 -0.00214 -0.67034 17 O 0.47562 -0.00365 -0.67062 18 O -0.00392 0.04759 0.02617 19 O 0.00076 -0.09557 0.39427 20 O -0.04711 -0.00415 -0.04838 21 O 0.04403 0.00178 -0.05658 22 O 0.09882 0.25486 0.08236 23 O -0.04541 0.15436 0.14672 24 O -0.02562 0.00794 -0.02321 25 O 0.02985 0.01403 0.02967 26 O 0.16876 0.22901 -0.10604 27 O -0.36017 -0.03584 0.23169 28 O -0.00105 -0.00200 -0.34665 29 O 0.00048 0.00263 0.45204 30 O -0.47394 0.00337 -0.67171 31 O 0.47360 0.00289 -0.67008 32 O 0.01542 0.00573 0.03533 33 O 0.00110 -0.02815 0.45844 34 O -0.04596 -0.00723 -0.05535 35 O 0.04595 -0.00667 -0.05097 36 O 0.24007 -0.18475 0.12282 37 O -0.10773 -0.04336 0.06374 38 O -0.03073 -0.01083 0.03803 39 O 0.00793 -0.04467 0.06832 40 O 0.33081 -0.25440 -0.04129 41 O 0.21187 0.04061 0.26139 42 O 0.02614 -0.14535 0.38415 43 O 0.00069 0.00241 1.49956 44 O 0.00200 -0.00175 1.49411 45 O -0.00113 -0.00043 1.51636 46 Ru -0.00069 0.00089 1.65978 47 Ru -0.00155 0.00070 -2.44506 48 Ru 0.01366 0.00009 0.37370 49 Ru 0.00001 -0.00849 -0.30344 50 Ru -0.02991 0.01845 -0.01132 51 Ru -0.07996 0.06857 0.01402 52 Ru -0.18948 0.00161 0.14779 53 Ru 0.28249 0.11770 0.00402 54 Ru -0.00006 -0.00204 1.66261 55 Ru -0.00525 -0.00548 -2.44513 56 Ru -0.00671 -0.01141 0.39130 57 Ru 0.00606 0.02993 -0.34523 58 Ru 0.01439 0.00821 0.00597 59 Ru -0.07792 -0.15237 -0.07969 60 Ru 0.19038 -0.61586 0.28770 61 Ru 0.00025 0.00062 1.65146 62 Ru 0.00269 0.00427 -2.43985 63 Ru -0.00318 0.01053 0.46824 64 Ru 0.00749 -0.01499 -0.33936 65 Ru -0.00450 -0.06660 0.02134 66 Ru -0.03553 0.06453 -0.13624 67 O -0.48351 0.24535 0.05492 68 O 0.00404 0.19678 0.10947 69 O 0.15623 -0.17605 0.00331 70 Ni 0.05205 0.11187 0.06001 71 Ni -0.38419 0.07072 -0.06822 72 Ni -0.05053 0.01982 -1.73811 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199050 -0.004758 20.165599 ( 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 -0.002739 0.014621 23.358445 ( 0.0000, 0.0000, 0.0000) 9 O 3.194520 0.008840 22.711186 ( 0.0000, 0.0000, 0.0000) 10 O 1.243401 1.551549 21.416947 ( 0.0000, 0.0000, 0.0000) 11 O 5.150250 1.554810 21.419167 ( 0.0000, 0.0000, 0.0000) 12 O -0.010858 0.072804 25.810512 ( 0.0000, 0.0000, 0.0000) 13 O 4.407737 1.556600 24.645920 ( 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 3.196549 3.109071 20.163931 ( 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 0.012489 3.107315 23.368037 ( 0.0000, 0.0000, 0.0000) 23 O 3.183091 3.118669 22.733699 ( 0.0000, 0.0000, 0.0000) 24 O 1.242784 4.651113 21.409286 ( 0.0000, 0.0000, 0.0000) 25 O 5.150650 4.649745 21.408500 ( 0.0000, 0.0000, 0.0000) 26 O 0.011002 3.058233 25.797977 ( 0.0000, 0.0000, 0.0000) 27 O 4.301990 4.665839 24.608063 ( 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 3.196810 6.217929 20.182198 ( 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 0.019175 6.192475 23.321051 ( 0.0000, 0.0000, 0.0000) 37 O 3.182922 6.205765 22.605329 ( 0.0000, 0.0000, 0.0000) 38 O 1.242806 7.781445 21.411045 ( 0.0000, 0.0000, 0.0000) 39 O 5.149298 7.780111 21.411982 ( 0.0000, 0.0000, 0.0000) 40 O 0.032241 6.185296 25.702508 ( 0.0000, 0.0000, 0.0000) 41 O 4.416644 7.759179 24.605100 ( 0.0000, 0.0000, 0.0000) 42 O 1.985073 7.734704 24.617119 ( 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 -0.001522 -0.004153 21.440818 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188441 1.551348 21.459909 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183538 -0.119023 24.867690 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.010023 1.552370 24.745953 ( 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 -0.001453 3.108577 21.435339 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198247 4.650614 21.460501 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.296734 3.134916 24.863740 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003482 6.217920 21.442035 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195599 7.782941 21.462916 ( 0.0000, 0.0000, 0.0000) 67 O 3.150224 3.182728 26.545868 ( 0.0000, 0.0000, 0.0000) 68 O 3.198294 -0.026498 26.549468 ( 0.0000, 0.0000, 0.0000) 69 O 1.975490 1.548921 24.660481 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002974 7.755384 24.578097 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.043650 4.705434 24.574773 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.216312 6.219718 24.785356 ( 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 07:07:24 -1.99 +inf -512.907659 3 1 +2.7429 iter: 2 07:08:24 -1.43 -2.10 -614.777529 35 1 +0.3201 iter: 3 07:09:23 -1.70 -1.22 -512.077424 35 1 +1.8687 iter: 4 07:10:23 -2.25 -2.27 -511.651557 3 1 +2.5888 iter: 5 07:11:22 -2.87 -2.75 -511.663417 3 1 +2.5988 iter: 6 07:12:21 -3.38 -3.05 -511.669248 3 1 +2.6335 iter: 7 07:13:20 -3.67 -3.03 -511.664878 3 1 +2.6340 iter: 8 07:14:19 -4.06 -3.19 -511.674043 3 1 +2.7094 iter: 9 07:15:18 -4.60 -3.24 -511.664615 3 1 +2.7036 iter: 10 07:16:17 -5.06 -3.39 -511.666947 2 1 +2.7141 iter: 11 07:17:16 -5.34 -3.44 -511.666667 2 1 +2.7091 iter: 12 07:18:16 -5.14 -3.48 -511.662786 3 1 +2.6780 iter: 13 07:19:14 -5.31 -3.27 -511.663224 2 1 +2.6820 iter: 14 07:20:14 -5.23 -3.47 -511.664672 3 1 +2.7090 iter: 15 07:21:14 -5.21 -3.34 -511.664849 3 1 +2.6944 iter: 16 07:22:13 -5.12 -3.53 -511.678395 3 1 +2.7315 iter: 17 07:23:12 -5.03 -3.21 -511.664142 3 1 +2.7062 iter: 18 07:24:11 -5.20 -3.78 -511.663503 2 1 +2.6998 iter: 19 07:25:10 -5.53 -3.89 -511.662574 2 1 +2.6949 iter: 20 07:26:09 -5.54 -3.58 -511.665456 2 1 +2.6913 iter: 21 07:27:08 -5.78 -3.66 -511.664408 2 1 +2.7048 iter: 22 07:28:07 -6.00 -4.06 -511.665175 2 1 +2.7073 iter: 23 07:29:06 -6.05 -3.94 -511.664103 2 1 +2.7037 iter: 24 07:30:05 -6.64 -4.26 -511.664054 2 1 +2.7020 iter: 25 07:31:05 -6.83 -4.29 -511.664599 2 1 +2.7043 iter: 26 07:32:04 -6.80 -4.24 -511.663954 2 1 +2.7045 iter: 27 07:33:03 -6.91 -4.25 -511.664940 2 1 +2.7060 iter: 28 07:34:03 -7.15 -4.18 -511.664434 2 1 +2.7079 iter: 29 07:35:02 -7.24 -4.37 -511.664322 2 1 +2.7064 iter: 30 07:36:01 -6.67 -4.44 -511.664551 2 1 +2.7075 iter: 31 07:37:00 -6.88 -4.57 -511.664509 2 1 +2.7073 iter: 32 07:37:59 -7.37 -4.57 -511.664741 2 1 +2.7084 iter: 33 07:38:58 -7.76 -4.80 -511.664732 2 1 +2.7086 Converged after 33 iterations. Dipole moment: (-61.125248, -45.949248, -0.373106) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.705018) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003280) 1 O ( 0.000000, 0.000000, 0.024540) 2 O ( 0.000000, 0.000000, -0.008006) 3 O ( 0.000000, 0.000000, -0.007997) 4 O ( 0.000000, 0.000000, -0.010399) 5 O ( 0.000000, 0.000000, -0.003324) 6 O ( 0.000000, 0.000000, -0.000224) 7 O ( 0.000000, 0.000000, -0.000435) 8 O ( 0.000000, 0.000000, 0.004248) 9 O ( 0.000000, 0.000000, 0.007109) 10 O ( 0.000000, 0.000000, 0.003455) 11 O ( 0.000000, 0.000000, 0.003685) 12 O ( 0.000000, 0.000000, -0.193032) 13 O ( 0.000000, 0.000000, -0.007832) 14 O ( 0.000000, 0.000000, 0.002967) 15 O ( 0.000000, 0.000000, 0.024982) 16 O ( 0.000000, 0.000000, -0.007085) 17 O ( 0.000000, 0.000000, -0.006767) 18 O ( 0.000000, 0.000000, -0.010086) 19 O ( 0.000000, 0.000000, -0.007008) 20 O ( 0.000000, 0.000000, -0.000772) 21 O ( 0.000000, 0.000000, -0.000983) 22 O ( 0.000000, 0.000000, 0.019949) 23 O ( 0.000000, 0.000000, 0.008332) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, -0.000227) 26 O ( 0.000000, 0.000000, -0.172283) 27 O ( 0.000000, 0.000000, 0.055223) 28 O ( 0.000000, 0.000000, 0.001468) 29 O ( 0.000000, 0.000000, 0.023737) 30 O ( 0.000000, 0.000000, -0.006689) 31 O ( 0.000000, 0.000000, -0.006628) 32 O ( 0.000000, 0.000000, -0.008452) 33 O ( 0.000000, 0.000000, -0.001005) 34 O ( 0.000000, 0.000000, -0.000439) 35 O ( 0.000000, 0.000000, -0.000850) 36 O ( 0.000000, 0.000000, 0.024248) 37 O ( 0.000000, 0.000000, 0.049886) 38 O ( 0.000000, 0.000000, -0.001075) 39 O ( 0.000000, 0.000000, -0.000324) 40 O ( 0.000000, 0.000000, 0.218600) 41 O ( 0.000000, 0.000000, 0.077671) 42 O ( 0.000000, 0.000000, 0.048130) 43 O ( 0.000000, 0.000000, 0.135727) 44 O ( 0.000000, 0.000000, 0.136200) 45 O ( 0.000000, 0.000000, 0.132080) 46 Ru ( 0.000000, 0.000000, -0.111798) 47 Ru ( 0.000000, 0.000000, 0.563085) 48 Ru ( 0.000000, 0.000000, -0.068206) 49 Ru ( 0.000000, 0.000000, -0.006968) 50 Ru ( 0.000000, 0.000000, 0.117614) 51 Ru ( 0.000000, 0.000000, -0.041633) 52 Ru ( 0.000000, 0.000000, -0.041085) 53 Ru ( 0.000000, 0.000000, -0.882746) 54 Ru ( 0.000000, 0.000000, -0.116557) 55 Ru ( 0.000000, 0.000000, 0.544763) 56 Ru ( 0.000000, 0.000000, -0.080696) 57 Ru ( 0.000000, 0.000000, 0.023159) 58 Ru ( 0.000000, 0.000000, 0.077789) 59 Ru ( 0.000000, 0.000000, -0.014578) 60 Ru ( 0.000000, 0.000000, -0.101262) 61 Ru ( 0.000000, 0.000000, -0.087871) 62 Ru ( 0.000000, 0.000000, 0.535232) 63 Ru ( 0.000000, 0.000000, -0.069735) 64 Ru ( 0.000000, 0.000000, 0.015229) 65 Ru ( 0.000000, 0.000000, -0.062158) 66 Ru ( 0.000000, 0.000000, -0.066321) 67 O ( 0.000000, 0.000000, -0.034426) 68 O ( 0.000000, 0.000000, -0.051976) 69 O ( 0.000000, 0.000000, -0.013814) 70 Ni ( 0.000000, 0.000000, 0.267816) 71 Ni ( 0.000000, 0.000000, 0.570036) 72 Ni ( 0.000000, 0.000000, 1.116899) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +385.927215 Potential: -538.586182 External: +0.000000 XC: -381.947836 Entropy (-ST): -1.661808 Local: +23.772975 -------------------------- Free energy: -512.495636 Extrapolated: -511.664732 Dipole-layer corrected work functions: 5.651891, 6.783862 eV Spin contamination: 2.805834 electrons Fermi level: -6.21788 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42182 0.29496 -6.24384 0.18818 0 338 -6.34184 0.25850 -6.16544 0.12394 0 339 -6.29885 0.23068 -6.14993 0.11213 0 340 -6.24234 0.18695 -6.12481 0.09426 1 337 -6.36233 0.26972 -6.22341 0.17127 1 338 -6.30915 0.23785 -6.17428 0.13090 1 339 -6.24471 0.18889 -6.12528 0.09458 1 340 -6.21073 0.16072 -6.09927 0.07799 No gap Forces in eV/Ang: 0 O -0.00006 0.00741 -0.37323 1 O -0.00511 -0.01589 0.41809 2 O -0.47614 0.00103 -0.67277 3 O 0.47815 0.00020 -0.67312 4 O 0.01915 -0.00169 0.07093 5 O 0.00295 0.10005 0.44356 6 O -0.00755 0.00408 -0.06448 7 O 0.01155 0.00162 -0.06866 8 O 0.01606 0.04140 0.01401 9 O -0.04244 0.01064 0.06569 10 O -0.01996 0.01578 0.00620 11 O -0.05157 0.06593 0.04302 12 O -0.07303 0.05713 0.06385 13 O 0.26066 -0.14203 -0.09451 14 O -0.00071 -0.00592 -0.36179 15 O 0.00291 0.01225 0.41477 16 O -0.47464 -0.00225 -0.67035 17 O 0.47598 -0.00377 -0.67066 18 O -0.00603 0.02005 0.03044 19 O 0.00144 -0.09576 0.39169 20 O -0.04739 -0.00256 -0.04877 21 O 0.04413 0.00373 -0.05767 22 O 0.06230 0.21498 0.04480 23 O -0.01799 0.10281 0.10339 24 O -0.01586 0.00460 -0.03507 25 O 0.00925 0.01712 0.03876 26 O 0.14238 0.22579 -0.09086 27 O 0.00625 0.05718 0.10933 28 O -0.00105 -0.00170 -0.34624 29 O -0.00025 0.00310 0.44928 30 O -0.47399 0.00329 -0.67181 31 O 0.47363 0.00293 -0.66998 32 O 0.01836 -0.00667 0.01893 33 O 0.00161 -0.02350 0.45631 34 O -0.04675 -0.00920 -0.05604 35 O 0.04700 -0.00803 -0.05068 36 O 0.17906 -0.09205 0.05934 37 O -0.08437 -0.00706 0.17993 38 O -0.02486 -0.01517 0.04325 39 O -0.00296 -0.05085 0.07627 40 O 0.28070 -0.20406 -0.04030 41 O 0.22158 -0.05800 0.19362 42 O -0.03966 -0.17260 0.30155 43 O 0.00050 0.00261 1.50064 44 O 0.00244 -0.00220 1.49518 45 O -0.00106 -0.00046 1.51820 46 Ru -0.00075 0.00058 1.65938 47 Ru -0.00201 0.00081 -2.44750 48 Ru 0.01609 -0.00347 0.37454 49 Ru -0.00079 -0.00966 -0.30465 50 Ru -0.03911 0.01897 -0.00895 51 Ru -0.05458 0.08205 0.02423 52 Ru -0.11125 0.27684 0.13210 53 Ru 0.27231 0.13085 -0.01915 54 Ru 0.00007 -0.00168 1.66174 55 Ru -0.00588 -0.00494 -2.44500 56 Ru -0.00573 -0.00694 0.38510 57 Ru 0.00480 0.02885 -0.34282 58 Ru 0.00991 0.01504 0.02322 59 Ru -0.10015 -0.14296 -0.13518 60 Ru -0.22583 -0.70920 0.31476 61 Ru 0.00040 0.00069 1.65114 62 Ru 0.00296 0.00386 -2.43875 63 Ru -0.00064 0.01124 0.47844 64 Ru 0.00832 -0.01597 -0.33769 65 Ru -0.00184 -0.08275 0.05241 66 Ru -0.03783 0.04747 -0.20964 67 O -0.43604 0.16155 0.05133 68 O 0.00476 0.17469 0.13428 69 O 0.22205 -0.20251 0.00684 70 Ni 0.06742 0.00582 0.06800 71 Ni -0.32574 0.05492 -0.07986 72 Ni -0.17910 0.00595 -1.64961 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199499 -0.005769 20.166581 ( 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 -0.002646 0.015138 23.358629 ( 0.0000, 0.0000, 0.0000) 9 O 3.193731 0.009434 22.710494 ( 0.0000, 0.0000, 0.0000) 10 O 1.243112 1.551836 21.417037 ( 0.0000, 0.0000, 0.0000) 11 O 5.149626 1.556108 21.420009 ( 0.0000, 0.0000, 0.0000) 12 O -0.012297 0.073686 25.811237 ( 0.0000, 0.0000, 0.0000) 13 O 4.411068 1.555282 24.642846 ( 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 3.196422 3.110134 20.163960 ( 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 0.015178 3.112573 23.370178 ( 0.0000, 0.0000, 0.0000) 23 O 3.181278 3.122426 22.737098 ( 0.0000, 0.0000, 0.0000) 24 O 1.242204 4.651207 21.408850 ( 0.0000, 0.0000, 0.0000) 25 O 5.151227 4.649918 21.408969 ( 0.0000, 0.0000, 0.0000) 26 O 0.015192 3.064163 25.795424 ( 0.0000, 0.0000, 0.0000) 27 O 4.287748 4.662599 24.614293 ( 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 3.197005 6.217992 20.182864 ( 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 0.024373 6.188425 23.324549 ( 0.0000, 0.0000, 0.0000) 37 O 3.180152 6.204223 22.603661 ( 0.0000, 0.0000, 0.0000) 38 O 1.242083 7.781234 21.411607 ( 0.0000, 0.0000, 0.0000) 39 O 5.149543 7.779207 21.413190 ( 0.0000, 0.0000, 0.0000) 40 O 0.040450 6.178933 25.701103 ( 0.0000, 0.0000, 0.0000) 41 O 4.420271 7.762128 24.611142 ( 0.0000, 0.0000, 0.0000) 42 O 1.985269 7.732638 24.626432 ( 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 -0.002114 -0.003946 21.440931 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186691 1.552280 21.460435 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181148 -0.126408 24.871169 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.014994 1.553760 24.746395 ( 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 -0.001467 3.108692 21.435203 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197361 4.648398 21.460956 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.307760 3.125267 24.868873 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003839 6.217273 21.442002 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195030 7.784159 21.462677 ( 0.0000, 0.0000, 0.0000) 67 O 3.139592 3.188182 26.547025 ( 0.0000, 0.0000, 0.0000) 68 O 3.198221 -0.022133 26.551612 ( 0.0000, 0.0000, 0.0000) 69 O 1.977112 1.546115 24.660201 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.002073 7.758594 24.579306 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.052941 4.707209 24.574007 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.217244 6.220689 24.745378 ( 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 07:41:12 -2.09 +inf -512.530140 3 1 +2.6944 iter: 2 07:42:12 -1.64 -2.21 -581.264173 36 1 +0.1838 iter: 3 07:43:11 -1.86 -1.27 -511.699850 36 1 +1.9511 iter: 4 07:44:10 -2.50 -2.55 -511.736383 3 1 +2.5710 iter: 5 07:45:10 -3.08 -2.83 -511.753876 3 1 +2.5934 iter: 6 07:46:09 -3.56 -3.10 -511.759114 2 1 +2.6240 iter: 7 07:47:08 -3.76 -3.10 -511.765061 2 1 +2.6534 iter: 8 07:48:08 -4.39 -3.16 -511.759466 3 1 +2.6977 iter: 9 07:49:07 -4.76 -3.48 -511.759386 2 1 +2.7021 iter: 10 07:50:06 -5.07 -3.49 -511.761931 2 1 +2.7180 iter: 11 07:51:05 -5.19 -3.45 -511.756271 3 1 +2.6909 iter: 12 07:52:05 -5.32 -3.26 -511.757153 2 1 +2.6860 iter: 13 07:53:04 -5.68 -3.60 -511.756337 2 1 +2.6859 iter: 14 07:54:03 -5.50 -3.34 -511.756936 2 1 +2.6907 iter: 15 07:55:03 -5.24 -3.66 -511.760464 3 1 +2.7153 iter: 16 07:56:02 -5.43 -3.60 -511.756966 3 1 +2.6966 iter: 17 07:57:01 -5.35 -3.63 -511.758051 2 1 +2.6978 iter: 18 07:58:00 -5.58 -3.80 -511.755964 2 1 +2.6962 iter: 19 07:58:59 -5.59 -3.67 -511.758205 2 1 +2.6965 iter: 20 07:59:59 -5.79 -3.85 -511.757955 2 1 +2.7052 iter: 21 08:00:58 -6.25 -4.07 -511.757923 2 1 +2.7060 iter: 22 08:01:58 -6.54 -4.04 -511.758422 2 1 +2.7111 iter: 23 08:02:57 -6.61 -4.04 -511.757375 2 1 +2.7068 iter: 24 08:03:56 -6.95 -4.31 -511.757892 2 1 +2.7060 iter: 25 08:04:55 -6.99 -4.19 -511.757009 1 1 +2.7060 iter: 26 08:05:54 -6.78 -4.08 -511.757690 2 1 +2.7081 iter: 27 08:06:54 -6.84 -4.43 -511.758007 2 1 +2.7115 iter: 28 08:07:53 -7.35 -4.42 -511.757736 2 1 +2.7094 iter: 29 08:08:52 -7.30 -4.44 -511.757815 2 1 +2.7081 iter: 30 08:09:52 -7.43 -4.40 -511.757449 2 1 +2.7075 Converged after 30 iterations. Dipole moment: (-61.980145, -45.946003, -0.373994) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.703770) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003036) 1 O ( 0.000000, 0.000000, 0.024543) 2 O ( 0.000000, 0.000000, -0.008365) 3 O ( 0.000000, 0.000000, -0.008334) 4 O ( 0.000000, 0.000000, -0.010485) 5 O ( 0.000000, 0.000000, -0.003129) 6 O ( 0.000000, 0.000000, -0.000269) 7 O ( 0.000000, 0.000000, -0.000454) 8 O ( 0.000000, 0.000000, 0.003355) 9 O ( 0.000000, 0.000000, 0.006523) 10 O ( 0.000000, 0.000000, 0.003540) 11 O ( 0.000000, 0.000000, 0.003599) 12 O ( 0.000000, 0.000000, -0.192347) 13 O ( 0.000000, 0.000000, -0.007166) 14 O ( 0.000000, 0.000000, 0.002747) 15 O ( 0.000000, 0.000000, 0.024996) 16 O ( 0.000000, 0.000000, -0.007381) 17 O ( 0.000000, 0.000000, -0.007047) 18 O ( 0.000000, 0.000000, -0.010331) 19 O ( 0.000000, 0.000000, -0.006800) 20 O ( 0.000000, 0.000000, -0.000809) 21 O ( 0.000000, 0.000000, -0.001008) 22 O ( 0.000000, 0.000000, 0.019983) 23 O ( 0.000000, 0.000000, 0.007216) 24 O ( 0.000000, 0.000000, 0.000066) 25 O ( 0.000000, 0.000000, -0.000288) 26 O ( 0.000000, 0.000000, -0.171365) 27 O ( 0.000000, 0.000000, 0.056212) 28 O ( 0.000000, 0.000000, 0.001316) 29 O ( 0.000000, 0.000000, 0.023659) 30 O ( 0.000000, 0.000000, -0.006993) 31 O ( 0.000000, 0.000000, -0.006908) 32 O ( 0.000000, 0.000000, -0.008339) 33 O ( 0.000000, 0.000000, -0.000889) 34 O ( 0.000000, 0.000000, -0.000483) 35 O ( 0.000000, 0.000000, -0.000892) 36 O ( 0.000000, 0.000000, 0.024086) 37 O ( 0.000000, 0.000000, 0.049013) 38 O ( 0.000000, 0.000000, -0.001196) 39 O ( 0.000000, 0.000000, -0.000524) 40 O ( 0.000000, 0.000000, 0.219036) 41 O ( 0.000000, 0.000000, 0.079411) 42 O ( 0.000000, 0.000000, 0.047908) 43 O ( 0.000000, 0.000000, 0.135677) 44 O ( 0.000000, 0.000000, 0.136193) 45 O ( 0.000000, 0.000000, 0.131976) 46 Ru ( 0.000000, 0.000000, -0.117396) 47 Ru ( 0.000000, 0.000000, 0.564996) 48 Ru ( 0.000000, 0.000000, -0.067992) 49 Ru ( 0.000000, 0.000000, -0.005909) 50 Ru ( 0.000000, 0.000000, 0.114793) 51 Ru ( 0.000000, 0.000000, -0.041375) 52 Ru ( 0.000000, 0.000000, -0.038903) 53 Ru ( 0.000000, 0.000000, -0.883259) 54 Ru ( 0.000000, 0.000000, -0.121613) 55 Ru ( 0.000000, 0.000000, 0.545188) 56 Ru ( 0.000000, 0.000000, -0.080943) 57 Ru ( 0.000000, 0.000000, 0.024029) 58 Ru ( 0.000000, 0.000000, 0.079259) 59 Ru ( 0.000000, 0.000000, -0.023240) 60 Ru ( 0.000000, 0.000000, -0.089903) 61 Ru ( 0.000000, 0.000000, -0.091133) 62 Ru ( 0.000000, 0.000000, 0.535442) 63 Ru ( 0.000000, 0.000000, -0.070071) 64 Ru ( 0.000000, 0.000000, 0.016049) 65 Ru ( 0.000000, 0.000000, -0.065201) 66 Ru ( 0.000000, 0.000000, -0.069441) 67 O ( 0.000000, 0.000000, -0.030283) 68 O ( 0.000000, 0.000000, -0.050498) 69 O ( 0.000000, 0.000000, -0.014290) 70 Ni ( 0.000000, 0.000000, 0.278440) 71 Ni ( 0.000000, 0.000000, 0.564373) 72 Ni ( 0.000000, 0.000000, 1.114644) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +387.653710 Potential: -540.050407 External: +0.000000 XC: -382.310613 Entropy (-ST): -1.657890 Local: +23.778807 -------------------------- Free energy: -512.586394 Extrapolated: -511.757449 Dipole-layer corrected work functions: 5.652148, 6.786814 eV Spin contamination: 2.814997 electrons Fermi level: -6.21948 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42343 0.29496 -6.24591 0.18856 0 338 -6.34161 0.25743 -6.16670 0.12367 0 339 -6.30261 0.23221 -6.15323 0.11339 0 340 -6.24424 0.18719 -6.12589 0.09391 1 337 -6.36317 0.26932 -6.22580 0.17193 1 338 -6.31261 0.23912 -6.17796 0.13256 1 339 -6.24468 0.18756 -6.12618 0.09410 1 340 -6.21236 0.16074 -6.09983 0.07737 No gap Forces in eV/Ang: 0 O 0.00004 0.00738 -0.37316 1 O -0.00553 -0.01646 0.41971 2 O -0.47624 0.00114 -0.67259 3 O 0.47829 0.00012 -0.67300 4 O 0.01684 0.01986 0.07359 5 O 0.00150 0.10199 0.44951 6 O -0.00925 0.00386 -0.06067 7 O 0.01369 0.00057 -0.06467 8 O 0.02981 0.04509 0.01597 9 O -0.04855 -0.00270 0.09709 10 O -0.02318 0.02024 0.01000 11 O -0.05745 0.07281 0.04934 12 O -0.07180 0.08732 0.06957 13 O 0.30587 -0.16430 -0.09268 14 O -0.00031 -0.00468 -0.36054 15 O 0.00263 0.01181 0.41685 16 O -0.47495 -0.00231 -0.67028 17 O 0.47644 -0.00383 -0.67060 18 O -0.00760 0.00160 0.03605 19 O 0.00167 -0.09639 0.38932 20 O -0.04790 -0.00112 -0.04922 21 O 0.04452 0.00546 -0.05856 22 O 0.02038 0.17894 0.01414 23 O 0.00289 0.05721 0.07155 24 O -0.00942 0.00214 -0.04833 25 O -0.00897 0.01927 0.04720 26 O 0.10127 0.20519 -0.08509 27 O 0.27963 0.12330 0.05446 28 O -0.00104 -0.00164 -0.34569 29 O -0.00098 0.00361 0.44507 30 O -0.47419 0.00321 -0.67181 31 O 0.47387 0.00296 -0.66986 32 O 0.01980 -0.01593 0.00898 33 O 0.00219 -0.02085 0.45531 34 O -0.04768 -0.01074 -0.05657 35 O 0.04815 -0.00882 -0.05045 36 O 0.12205 -0.02984 0.00071 37 O -0.06779 0.02728 0.25868 38 O -0.02171 -0.01801 0.04783 39 O -0.01118 -0.05844 0.08612 40 O 0.24556 -0.18136 -0.03124 41 O 0.18808 -0.12744 0.12194 42 O -0.05421 -0.16274 0.23916 43 O 0.00037 0.00268 1.50211 44 O 0.00268 -0.00256 1.49665 45 O -0.00104 -0.00045 1.51991 46 Ru -0.00080 0.00041 1.65933 47 Ru -0.00233 0.00094 -2.45051 48 Ru 0.01785 -0.00413 0.37605 49 Ru -0.00122 -0.01042 -0.30511 50 Ru -0.04500 0.01720 0.00012 51 Ru -0.02962 0.08484 0.03775 52 Ru -0.01978 0.45194 0.11393 53 Ru 0.24172 0.13605 -0.03968 54 Ru 0.00019 -0.00149 1.66137 55 Ru -0.00617 -0.00449 -2.44607 56 Ru -0.00424 -0.00440 0.37847 57 Ru 0.00357 0.02876 -0.34053 58 Ru -0.00064 0.01725 0.03572 59 Ru -0.10611 -0.11825 -0.17355 60 Ru -0.48739 -0.71055 0.30247 61 Ru 0.00051 0.00077 1.65131 62 Ru 0.00305 0.00355 -2.43881 63 Ru 0.00207 0.01125 0.48335 64 Ru 0.00924 -0.01715 -0.33612 65 Ru -0.00363 -0.08023 0.07272 66 Ru -0.03547 0.02429 -0.25048 67 O -0.45281 0.10804 0.08610 68 O 0.00718 0.18341 0.15703 69 O 0.25829 -0.21876 0.00790 70 Ni 0.07654 -0.06839 0.07074 71 Ni -0.28528 0.02847 -0.08545 72 Ni -0.22954 0.00083 -1.49587 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199941 -0.006510 20.167670 ( 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 -0.002345 0.015742 23.358855 ( 0.0000, 0.0000, 0.0000) 9 O 3.192806 0.009863 22.710253 ( 0.0000, 0.0000, 0.0000) 10 O 1.242758 1.552205 21.417188 ( 0.0000, 0.0000, 0.0000) 11 O 5.148871 1.557587 21.420995 ( 0.0000, 0.0000, 0.0000) 12 O -0.013807 0.075064 25.812097 ( 0.0000, 0.0000, 0.0000) 13 O 4.415293 1.553548 24.639638 ( 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 3.196265 3.110981 20.164086 ( 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 0.017390 3.117613 23.371977 ( 0.0000, 0.0000, 0.0000) 23 O 3.179690 3.125713 22.740215 ( 0.0000, 0.0000, 0.0000) 24 O 1.241686 4.651272 21.408190 ( 0.0000, 0.0000, 0.0000) 25 O 5.151569 4.650137 21.409596 ( 0.0000, 0.0000, 0.0000) 26 O 0.019005 3.070108 25.792822 ( 0.0000, 0.0000, 0.0000) 27 O 4.276906 4.660223 24.620041 ( 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 3.197236 6.217922 20.183421 ( 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 0.029031 6.185065 23.327355 ( 0.0000, 0.0000, 0.0000) 37 O 3.177477 6.203114 22.603143 ( 0.0000, 0.0000, 0.0000) 38 O 1.241364 7.780968 21.412278 ( 0.0000, 0.0000, 0.0000) 39 O 5.149680 7.778134 21.414622 ( 0.0000, 0.0000, 0.0000) 40 O 0.048593 6.172551 25.699761 ( 0.0000, 0.0000, 0.0000) 41 O 4.423646 7.764169 24.616472 ( 0.0000, 0.0000, 0.0000) 42 O 1.985260 7.730568 24.635343 ( 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 -0.002831 -0.003749 21.441177 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185211 1.553324 21.461192 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179942 -0.131428 24.874592 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019831 1.555329 24.746549 ( 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 -0.001632 3.108847 21.435252 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196316 4.646396 21.460815 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.315348 3.114916 24.874144 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004239 6.216606 21.442284 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194458 7.785105 21.461750 ( 0.0000, 0.0000, 0.0000) 67 O 3.128097 3.193152 26.548781 ( 0.0000, 0.0000, 0.0000) 68 O 3.198182 -0.017391 26.554213 ( 0.0000, 0.0000, 0.0000) 69 O 1.979405 1.542881 24.659926 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.000978 7.760865 24.580630 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.062150 4.708693 24.573094 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.217425 6.221627 24.705390 ( 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 08:12:06 -2.12 +inf -513.301425 3 1 +2.6399 iter: 2 08:13:06 -1.37 -2.06 -629.895019 36 1 +0.3862 iter: 3 08:14:05 -1.65 -1.20 -512.529360 37 1 +1.9703 iter: 4 08:15:05 -2.17 -2.17 -511.811657 3 1 +2.6237 iter: 5 08:16:04 -2.82 -2.84 -511.836310 3 1 +2.6231 iter: 6 08:17:03 -3.35 -3.08 -511.848652 3 1 +2.6600 iter: 7 08:18:03 -3.63 -2.99 -511.837036 3 1 +2.6356 iter: 8 08:19:02 -4.07 -3.22 -511.845715 3 1 +2.7000 iter: 9 08:20:01 -4.62 -3.34 -511.840359 3 1 +2.7049 iter: 10 08:21:00 -4.98 -3.50 -511.842411 2 1 +2.7133 iter: 11 08:21:59 -5.36 -3.46 -511.839641 2 1 +2.7120 iter: 12 08:22:58 -5.48 -3.51 -511.837711 3 1 +2.6914 iter: 13 08:23:58 -5.69 -3.51 -511.838375 3 1 +2.6989 iter: 14 08:24:57 -5.55 -3.36 -511.840118 2 1 +2.7003 iter: 15 08:25:56 -5.37 -3.64 -511.836787 2 1 +2.6969 iter: 16 08:26:55 -5.13 -3.37 -511.843244 3 1 +2.7182 iter: 17 08:27:54 -5.21 -3.53 -511.840775 3 1 +2.7009 iter: 18 08:28:54 -5.46 -3.63 -511.838399 2 1 +2.7057 iter: 19 08:29:53 -5.97 -4.17 -511.837961 2 1 +2.7032 iter: 20 08:30:53 -6.28 -4.13 -511.839150 2 1 +2.7089 iter: 21 08:31:52 -6.64 -4.19 -511.838933 2 1 +2.7105 iter: 22 08:32:51 -6.88 -4.32 -511.839244 2 1 +2.7112 iter: 23 08:33:50 -6.96 -4.31 -511.838707 2 1 +2.7092 iter: 24 08:34:49 -7.13 -4.40 -511.838753 2 1 +2.7100 iter: 25 08:35:48 -6.91 -4.43 -511.839558 2 1 +2.7100 iter: 26 08:36:47 -6.80 -4.21 -511.839255 2 1 +2.7145 iter: 27 08:37:46 -7.29 -4.51 -511.839635 2 1 +2.7149 iter: 28 08:38:46 -7.74 -4.46 -511.839406 2 1 +2.7138 Converged after 28 iterations. Dipole moment: (-62.718918, -46.156507, -0.377220) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.708305) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002841) 1 O ( 0.000000, 0.000000, 0.024534) 2 O ( 0.000000, 0.000000, -0.008654) 3 O ( 0.000000, 0.000000, -0.008598) 4 O ( 0.000000, 0.000000, -0.010562) 5 O ( 0.000000, 0.000000, -0.002955) 6 O ( 0.000000, 0.000000, -0.000315) 7 O ( 0.000000, 0.000000, -0.000471) 8 O ( 0.000000, 0.000000, 0.002211) 9 O ( 0.000000, 0.000000, 0.005979) 10 O ( 0.000000, 0.000000, 0.003674) 11 O ( 0.000000, 0.000000, 0.003489) 12 O ( 0.000000, 0.000000, -0.192639) 13 O ( 0.000000, 0.000000, -0.006553) 14 O ( 0.000000, 0.000000, 0.002576) 15 O ( 0.000000, 0.000000, 0.024996) 16 O ( 0.000000, 0.000000, -0.007610) 17 O ( 0.000000, 0.000000, -0.007258) 18 O ( 0.000000, 0.000000, -0.010551) 19 O ( 0.000000, 0.000000, -0.006617) 20 O ( 0.000000, 0.000000, -0.000849) 21 O ( 0.000000, 0.000000, -0.001036) 22 O ( 0.000000, 0.000000, 0.020093) 23 O ( 0.000000, 0.000000, 0.006237) 24 O ( 0.000000, 0.000000, 0.000091) 25 O ( 0.000000, 0.000000, -0.000386) 26 O ( 0.000000, 0.000000, -0.170809) 27 O ( 0.000000, 0.000000, 0.058026) 28 O ( 0.000000, 0.000000, 0.001179) 29 O ( 0.000000, 0.000000, 0.023586) 30 O ( 0.000000, 0.000000, -0.007229) 31 O ( 0.000000, 0.000000, -0.007115) 32 O ( 0.000000, 0.000000, -0.008284) 33 O ( 0.000000, 0.000000, -0.000751) 34 O ( 0.000000, 0.000000, -0.000535) 35 O ( 0.000000, 0.000000, -0.000938) 36 O ( 0.000000, 0.000000, 0.024185) 37 O ( 0.000000, 0.000000, 0.048701) 38 O ( 0.000000, 0.000000, -0.001337) 39 O ( 0.000000, 0.000000, -0.000762) 40 O ( 0.000000, 0.000000, 0.222859) 41 O ( 0.000000, 0.000000, 0.081573) 42 O ( 0.000000, 0.000000, 0.047983) 43 O ( 0.000000, 0.000000, 0.136122) 44 O ( 0.000000, 0.000000, 0.136680) 45 O ( 0.000000, 0.000000, 0.132378) 46 Ru ( 0.000000, 0.000000, -0.121824) 47 Ru ( 0.000000, 0.000000, 0.567208) 48 Ru ( 0.000000, 0.000000, -0.067760) 49 Ru ( 0.000000, 0.000000, -0.005189) 50 Ru ( 0.000000, 0.000000, 0.111470) 51 Ru ( 0.000000, 0.000000, -0.040313) 52 Ru ( 0.000000, 0.000000, -0.036881) 53 Ru ( 0.000000, 0.000000, -0.884331) 54 Ru ( 0.000000, 0.000000, -0.125601) 55 Ru ( 0.000000, 0.000000, 0.546112) 56 Ru ( 0.000000, 0.000000, -0.081117) 57 Ru ( 0.000000, 0.000000, 0.024739) 58 Ru ( 0.000000, 0.000000, 0.081319) 59 Ru ( 0.000000, 0.000000, -0.031816) 60 Ru ( 0.000000, 0.000000, -0.081986) 61 Ru ( 0.000000, 0.000000, -0.093495) 62 Ru ( 0.000000, 0.000000, 0.536060) 63 Ru ( 0.000000, 0.000000, -0.070280) 64 Ru ( 0.000000, 0.000000, 0.016812) 65 Ru ( 0.000000, 0.000000, -0.068802) 66 Ru ( 0.000000, 0.000000, -0.072274) 67 O ( 0.000000, 0.000000, -0.028092) 68 O ( 0.000000, 0.000000, -0.049589) 69 O ( 0.000000, 0.000000, -0.014328) 70 Ni ( 0.000000, 0.000000, 0.291941) 71 Ni ( 0.000000, 0.000000, 0.558912) 72 Ni ( 0.000000, 0.000000, 1.112126) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.663557 Potential: -540.894703 External: +0.000000 XC: -382.567102 Entropy (-ST): -1.653538 Local: +23.785612 -------------------------- Free energy: -512.666175 Extrapolated: -511.839406 Dipole-layer corrected work functions: 5.650582, 6.795035 eV Spin contamination: 2.827774 electrons Fermi level: -6.22281 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42722 0.29512 -6.24822 0.18773 0 338 -6.34346 0.25656 -6.17036 0.12393 0 339 -6.30792 0.23360 -6.15814 0.11458 0 340 -6.24755 0.18718 -6.12809 0.09315 1 337 -6.36588 0.26900 -6.23003 0.17268 1 338 -6.31779 0.24036 -6.18320 0.13408 1 339 -6.24808 0.18762 -6.12928 0.09395 1 340 -6.21542 0.16051 -6.10327 0.07743 No gap Forces in eV/Ang: 0 O -0.00001 0.00742 -0.37202 1 O -0.00565 -0.01715 0.42099 2 O -0.47493 0.00129 -0.67170 3 O 0.47700 0.00007 -0.67206 4 O 0.01289 0.04162 0.06679 5 O -0.00090 0.10241 0.45658 6 O -0.00917 0.00363 -0.05728 7 O 0.01397 -0.00046 -0.06115 8 O 0.04032 0.05652 0.01357 9 O -0.05103 -0.01470 0.11553 10 O -0.02708 0.02225 0.01245 11 O -0.05975 0.06922 0.04927 12 O -0.06096 0.10563 0.06774 13 O 0.32610 -0.20619 -0.07594 14 O 0.00000 -0.00390 -0.35863 15 O 0.00237 0.01143 0.41897 16 O -0.47384 -0.00231 -0.66946 17 O 0.47543 -0.00382 -0.66981 18 O -0.00897 -0.01725 0.03223 19 O 0.00133 -0.09639 0.38754 20 O -0.04727 0.00005 -0.04815 21 O 0.04395 0.00702 -0.05787 22 O -0.00396 0.12879 -0.02820 23 O 0.03160 0.00509 0.03925 24 O -0.00572 -0.00014 -0.05253 25 O -0.02758 0.01834 0.04965 26 O 0.06296 0.15166 -0.06986 27 O 0.45026 0.11626 0.00928 28 O -0.00113 -0.00177 -0.34467 29 O -0.00172 0.00404 0.44141 30 O -0.47294 0.00303 -0.67101 31 O 0.47269 0.00289 -0.66893 32 O 0.01802 -0.02551 -0.00686 33 O 0.00160 -0.01915 0.45770 34 O -0.04796 -0.01206 -0.05497 35 O 0.04863 -0.00944 -0.04861 36 O 0.10326 0.02417 -0.03795 37 O -0.05312 0.05844 0.27311 38 O -0.01573 -0.01839 0.04312 39 O -0.02145 -0.05652 0.07995 40 O 0.19221 -0.10847 -0.00242 41 O 0.15503 -0.18245 0.08855 42 O -0.08003 -0.14397 0.17577 43 O 0.00028 0.00265 1.50534 44 O 0.00280 -0.00269 1.49981 45 O -0.00096 -0.00053 1.52326 46 Ru -0.00086 0.00011 1.65846 47 Ru -0.00257 0.00110 -2.44804 48 Ru 0.01885 -0.00547 0.37911 49 Ru -0.00139 -0.01073 -0.30343 50 Ru -0.04638 0.01724 0.00779 51 Ru -0.01769 0.07860 0.04614 52 Ru 0.04748 0.52917 0.11854 53 Ru 0.21878 0.13697 -0.04118 54 Ru 0.00030 -0.00110 1.66023 55 Ru -0.00628 -0.00378 -2.44188 56 Ru -0.00287 -0.00113 0.37360 57 Ru 0.00257 0.02893 -0.33598 58 Ru -0.00495 0.02432 0.04261 59 Ru -0.11236 -0.10809 -0.17533 60 Ru -0.68556 -0.60850 0.28764 61 Ru 0.00060 0.00075 1.65070 62 Ru 0.00293 0.00304 -2.43336 63 Ru 0.00472 0.01126 0.48818 64 Ru 0.01022 -0.01856 -0.33251 65 Ru -0.00100 -0.08068 0.08273 66 Ru -0.03692 0.02789 -0.26414 67 O -0.38027 0.06286 0.07531 68 O 0.00846 0.17898 0.14592 69 O 0.27973 -0.21343 0.00377 70 Ni 0.08527 -0.12954 0.07638 71 Ni -0.23432 0.01396 -0.07720 72 Ni -0.25056 -0.00719 -1.40022 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200341 -0.006929 20.168725 ( 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 -0.001872 0.016546 23.359061 ( 0.0000, 0.0000, 0.0000) 9 O 3.191804 0.010123 22.710349 ( 0.0000, 0.0000, 0.0000) 10 O 1.242329 1.552620 21.417383 ( 0.0000, 0.0000, 0.0000) 11 O 5.148035 1.559075 21.422024 ( 0.0000, 0.0000, 0.0000) 12 O -0.015226 0.076769 25.812987 ( 0.0000, 0.0000, 0.0000) 13 O 4.420061 1.551084 24.636589 ( 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 3.196082 3.111568 20.164187 ( 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 0.019286 3.122106 23.373188 ( 0.0000, 0.0000, 0.0000) 23 O 3.178513 3.128315 22.742945 ( 0.0000, 0.0000, 0.0000) 24 O 1.241208 4.651307 21.407432 ( 0.0000, 0.0000, 0.0000) 25 O 5.151643 4.650358 21.410298 ( 0.0000, 0.0000, 0.0000) 26 O 0.022366 3.075454 25.790366 ( 0.0000, 0.0000, 0.0000) 27 O 4.268655 4.657826 24.625227 ( 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 3.197459 6.217705 20.183762 ( 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 0.033561 6.182422 23.329625 ( 0.0000, 0.0000, 0.0000) 37 O 3.174946 6.202465 22.603026 ( 0.0000, 0.0000, 0.0000) 38 O 1.240711 7.780682 21.412922 ( 0.0000, 0.0000, 0.0000) 39 O 5.149664 7.777041 21.416038 ( 0.0000, 0.0000, 0.0000) 40 O 0.056198 6.167050 25.698812 ( 0.0000, 0.0000, 0.0000) 41 O 4.426722 7.765333 24.621466 ( 0.0000, 0.0000, 0.0000) 42 O 1.984847 7.728628 24.643583 ( 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 -0.003606 -0.003536 21.441532 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183865 1.554352 21.462100 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179648 -0.135006 24.878204 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.024567 1.557030 24.746658 ( 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 -0.001856 3.109118 21.435427 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195089 4.644422 21.460509 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.319757 3.105413 24.879462 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004604 6.215861 21.442766 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193832 7.786135 21.460422 ( 0.0000, 0.0000, 0.0000) 67 O 3.117251 3.197596 26.550458 ( 0.0000, 0.0000, 0.0000) 68 O 3.198169 -0.012546 26.556769 ( 0.0000, 0.0000, 0.0000) 69 O 1.982217 1.539537 24.659595 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.000306 7.762229 24.582098 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.070893 4.710003 24.572227 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.217133 6.222453 24.665399 ( 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 08:40:59 -2.18 +inf -511.992174 3 1 +2.7852 iter: 2 08:41:59 -2.47 -2.61 -519.410369 4 1 +2.7808 iter: 3 08:42:58 -2.56 -1.68 -511.808673 3 1 +2.4653 iter: 4 08:43:58 -3.30 -2.83 -511.901064 3 1 +2.6635 iter: 5 08:44:57 -3.64 -3.12 -511.903730 3 1 +2.6729 iter: 6 08:45:57 -3.93 -3.38 -511.911384 3 1 +2.7026 iter: 7 08:46:56 -4.40 -3.19 -511.912729 2 1 +2.6950 iter: 8 08:47:56 -4.85 -3.48 -511.912218 2 1 +2.7057 iter: 9 08:48:55 -5.15 -3.58 -511.911102 2 1 +2.7073 iter: 10 08:49:54 -5.35 -3.59 -511.916723 2 1 +2.7206 iter: 11 08:50:54 -5.66 -3.46 -511.913279 3 1 +2.7128 iter: 12 08:51:54 -5.45 -3.62 -511.912908 3 1 +2.7335 iter: 13 08:52:54 -5.28 -3.45 -511.911725 3 1 +2.7135 iter: 14 08:53:53 -5.88 -3.92 -511.910580 2 1 +2.7077 iter: 15 08:54:52 -5.88 -3.55 -511.912240 2 1 +2.7133 iter: 16 08:55:51 -5.81 -4.01 -511.911973 2 1 +2.7159 iter: 17 08:56:50 -5.89 -4.14 -511.913450 2 1 +2.7201 iter: 18 08:57:48 -6.20 -3.98 -511.912623 2 1 +2.7154 iter: 19 08:58:46 -6.87 -4.07 -511.912407 2 1 +2.7175 iter: 20 08:59:43 -7.24 -4.29 -511.912655 2 1 +2.7172 iter: 21 09:00:40 -6.66 -4.19 -511.912788 2 1 +2.7181 iter: 22 09:01:38 -6.95 -4.22 -511.912704 2 1 +2.7181 iter: 23 09:02:35 -6.98 -4.30 -511.912599 2 1 +2.7191 iter: 24 09:03:32 -7.03 -4.59 -511.912070 2 1 +2.7177 iter: 25 09:04:30 -7.29 -4.54 -511.912535 2 1 +2.7188 iter: 26 09:05:27 -7.56 -4.77 -511.912405 2 1 +2.7200 Converged after 26 iterations. Dipole moment: (-63.381872, -46.502101, -0.378205) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.715786) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002693) 1 O ( 0.000000, 0.000000, 0.024691) 2 O ( 0.000000, 0.000000, -0.008890) 3 O ( 0.000000, 0.000000, -0.008810) 4 O ( 0.000000, 0.000000, -0.010769) 5 O ( 0.000000, 0.000000, -0.002852) 6 O ( 0.000000, 0.000000, -0.000358) 7 O ( 0.000000, 0.000000, -0.000487) 8 O ( 0.000000, 0.000000, 0.001344) 9 O ( 0.000000, 0.000000, 0.005558) 10 O ( 0.000000, 0.000000, 0.003859) 11 O ( 0.000000, 0.000000, 0.003411) 12 O ( 0.000000, 0.000000, -0.193873) 13 O ( 0.000000, 0.000000, -0.006270) 14 O ( 0.000000, 0.000000, 0.002454) 15 O ( 0.000000, 0.000000, 0.025163) 16 O ( 0.000000, 0.000000, -0.007786) 17 O ( 0.000000, 0.000000, -0.007419) 18 O ( 0.000000, 0.000000, -0.010861) 19 O ( 0.000000, 0.000000, -0.006484) 20 O ( 0.000000, 0.000000, -0.000887) 21 O ( 0.000000, 0.000000, -0.001067) 22 O ( 0.000000, 0.000000, 0.020292) 23 O ( 0.000000, 0.000000, 0.005467) 24 O ( 0.000000, 0.000000, 0.000109) 25 O ( 0.000000, 0.000000, -0.000480) 26 O ( 0.000000, 0.000000, -0.170671) 27 O ( 0.000000, 0.000000, 0.059983) 28 O ( 0.000000, 0.000000, 0.001077) 29 O ( 0.000000, 0.000000, 0.023691) 30 O ( 0.000000, 0.000000, -0.007411) 31 O ( 0.000000, 0.000000, -0.007270) 32 O ( 0.000000, 0.000000, -0.008346) 33 O ( 0.000000, 0.000000, -0.000608) 34 O ( 0.000000, 0.000000, -0.000589) 35 O ( 0.000000, 0.000000, -0.000979) 36 O ( 0.000000, 0.000000, 0.024385) 37 O ( 0.000000, 0.000000, 0.048455) 38 O ( 0.000000, 0.000000, -0.001460) 39 O ( 0.000000, 0.000000, -0.000972) 40 O ( 0.000000, 0.000000, 0.227158) 41 O ( 0.000000, 0.000000, 0.083583) 42 O ( 0.000000, 0.000000, 0.048315) 43 O ( 0.000000, 0.000000, 0.136330) 44 O ( 0.000000, 0.000000, 0.136917) 45 O ( 0.000000, 0.000000, 0.132573) 46 Ru ( 0.000000, 0.000000, -0.125536) 47 Ru ( 0.000000, 0.000000, 0.570106) 48 Ru ( 0.000000, 0.000000, -0.067538) 49 Ru ( 0.000000, 0.000000, -0.005050) 50 Ru ( 0.000000, 0.000000, 0.109316) 51 Ru ( 0.000000, 0.000000, -0.039217) 52 Ru ( 0.000000, 0.000000, -0.035386) 53 Ru ( 0.000000, 0.000000, -0.889900) 54 Ru ( 0.000000, 0.000000, -0.128930) 55 Ru ( 0.000000, 0.000000, 0.547999) 56 Ru ( 0.000000, 0.000000, -0.081278) 57 Ru ( 0.000000, 0.000000, 0.025124) 58 Ru ( 0.000000, 0.000000, 0.084510) 59 Ru ( 0.000000, 0.000000, -0.039665) 60 Ru ( 0.000000, 0.000000, -0.078339) 61 Ru ( 0.000000, 0.000000, -0.095278) 62 Ru ( 0.000000, 0.000000, 0.537610) 63 Ru ( 0.000000, 0.000000, -0.070424) 64 Ru ( 0.000000, 0.000000, 0.017544) 65 Ru ( 0.000000, 0.000000, -0.073311) 66 Ru ( 0.000000, 0.000000, -0.075669) 67 O ( 0.000000, 0.000000, -0.027241) 68 O ( 0.000000, 0.000000, -0.048919) 69 O ( 0.000000, 0.000000, -0.014165) 70 Ni ( 0.000000, 0.000000, 0.310494) 71 Ni ( 0.000000, 0.000000, 0.558453) 72 Ni ( 0.000000, 0.000000, 1.111649) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.680604 Potential: -541.762408 External: +0.000000 XC: -382.799442 Entropy (-ST): -1.651061 Local: +23.794371 -------------------------- Free energy: -512.737935 Extrapolated: -511.912405 Dipole-layer corrected work functions: 5.651597, 6.799039 eV Spin contamination: 2.852853 electrons Fermi level: -6.22532 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42891 0.29484 -6.25109 0.18803 0 338 -6.34482 0.25588 -6.17237 0.12354 0 339 -6.31237 0.23495 -6.16209 0.11567 0 340 -6.25178 0.18859 -6.12983 0.09264 1 337 -6.36806 0.26883 -6.23339 0.17339 1 338 -6.32252 0.24184 -6.18762 0.13562 1 339 -6.24912 0.18641 -6.13174 0.09392 1 340 -6.21886 0.16128 -6.10399 0.07637 No gap Forces in eV/Ang: 0 O -0.00004 0.00756 -0.37266 1 O -0.00584 -0.01770 0.42368 2 O -0.47554 0.00140 -0.67218 3 O 0.47763 -0.00001 -0.67251 4 O 0.01067 0.05496 0.06273 5 O -0.00348 0.10251 0.46314 6 O -0.00969 0.00337 -0.05577 7 O 0.01464 -0.00153 -0.05972 8 O 0.05037 0.05643 0.01357 9 O -0.05298 -0.02464 0.12274 10 O -0.02844 0.02470 0.01478 11 O -0.05856 0.06673 0.05014 12 O -0.04761 0.12277 0.06341 13 O 0.31328 -0.21641 -0.03959 14 O 0.00021 -0.00328 -0.35875 15 O 0.00198 0.01089 0.42274 16 O -0.47454 -0.00238 -0.67008 17 O 0.47620 -0.00385 -0.67044 18 O -0.01046 -0.02781 0.03346 19 O 0.00079 -0.09653 0.38637 20 O -0.04693 0.00094 -0.04866 21 O 0.04363 0.00824 -0.05867 22 O -0.01354 0.11216 -0.05260 23 O 0.04717 -0.03608 0.02176 24 O -0.00349 -0.00147 -0.05616 25 O -0.04030 0.01809 0.05220 26 O 0.05517 0.12296 -0.06189 27 O 0.49477 0.10632 -0.00516 28 O -0.00125 -0.00197 -0.34540 29 O -0.00237 0.00442 0.43880 30 O -0.47348 0.00294 -0.67164 31 O 0.47334 0.00291 -0.66949 32 O 0.01536 -0.03103 -0.01905 33 O 0.00128 -0.01761 0.45822 34 O -0.04862 -0.01303 -0.05459 35 O 0.04937 -0.00967 -0.04824 36 O 0.10035 0.03285 -0.07357 37 O -0.04202 0.07990 0.28911 38 O -0.01166 -0.01680 0.03809 39 O -0.02787 -0.05499 0.07408 40 O 0.16197 -0.06658 0.01270 41 O 0.12282 -0.20868 0.08268 42 O -0.06448 -0.14189 0.13622 43 O 0.00019 0.00273 1.50130 44 O 0.00279 -0.00298 1.49575 45 O -0.00086 -0.00051 1.51918 46 Ru -0.00091 0.00019 1.65729 47 Ru -0.00269 0.00124 -2.45225 48 Ru 0.01976 -0.00547 0.37732 49 Ru -0.00122 -0.01101 -0.30476 50 Ru -0.04575 0.01641 0.01373 51 Ru -0.00607 0.06732 0.05001 52 Ru 0.10890 0.57084 0.09755 53 Ru 0.18211 0.12457 -0.06008 54 Ru 0.00038 -0.00110 1.65889 55 Ru -0.00625 -0.00351 -2.44453 56 Ru -0.00126 0.00115 0.36487 57 Ru 0.00182 0.02949 -0.33481 58 Ru -0.01276 0.02763 0.04245 59 Ru -0.11141 -0.09945 -0.18078 60 Ru -0.80022 -0.49051 0.23721 61 Ru 0.00067 0.00072 1.64977 62 Ru 0.00271 0.00297 -2.43495 63 Ru 0.00735 0.01074 0.48735 64 Ru 0.01142 -0.02002 -0.33181 65 Ru -0.00138 -0.07541 0.08111 66 Ru -0.03592 0.03289 -0.27395 67 O -0.38396 0.04268 0.10433 68 O 0.01106 0.17455 0.14480 69 O 0.28749 -0.20678 0.00401 70 Ni 0.08923 -0.16064 0.07825 71 Ni -0.18397 -0.01285 -0.07143 72 Ni -0.26040 -0.02210 -1.23510 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200733 -0.007103 20.169825 ( 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 -0.001188 0.017431 23.359289 ( 0.0000, 0.0000, 0.0000) 9 O 3.190691 0.010220 22.710702 ( 0.0000, 0.0000, 0.0000) 10 O 1.241839 1.553107 21.417632 ( 0.0000, 0.0000, 0.0000) 11 O 5.147126 1.560641 21.423147 ( 0.0000, 0.0000, 0.0000) 12 O -0.016545 0.078896 25.813914 ( 0.0000, 0.0000, 0.0000) 13 O 4.425126 1.548167 24.633954 ( 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 3.195862 3.111987 20.164354 ( 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 0.021075 3.126614 23.374019 ( 0.0000, 0.0000, 0.0000) 23 O 3.177593 3.130350 22.745517 ( 0.0000, 0.0000, 0.0000) 24 O 1.240747 4.651323 21.406540 ( 0.0000, 0.0000, 0.0000) 25 O 5.151495 4.650604 21.411115 ( 0.0000, 0.0000, 0.0000) 26 O 0.025765 3.080653 25.787898 ( 0.0000, 0.0000, 0.0000) 27 O 4.261462 4.655387 24.630315 ( 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 3.197668 6.217369 20.183917 ( 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 0.038283 6.179865 23.331349 ( 0.0000, 0.0000, 0.0000) 37 O 3.172468 6.202201 22.603507 ( 0.0000, 0.0000, 0.0000) 38 O 1.240086 7.780393 21.413557 ( 0.0000, 0.0000, 0.0000) 39 O 5.149523 7.775880 21.417493 ( 0.0000, 0.0000, 0.0000) 40 O 0.063734 6.161941 25.698072 ( 0.0000, 0.0000, 0.0000) 41 O 4.429576 7.765891 24.626602 ( 0.0000, 0.0000, 0.0000) 42 O 1.984580 7.726484 24.651610 ( 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 -0.004445 -0.003309 21.441990 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182645 1.555329 21.463139 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180315 -0.137323 24.881713 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.029120 1.558749 24.746423 ( 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 -0.002207 3.109475 21.435653 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193707 4.642391 21.459881 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.321637 3.096736 24.884469 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004982 6.215075 21.443334 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193163 7.787303 21.458570 ( 0.0000, 0.0000, 0.0000) 67 O 3.105643 3.201912 26.552717 ( 0.0000, 0.0000, 0.0000) 68 O 3.198207 -0.007454 26.559535 ( 0.0000, 0.0000, 0.0000) 69 O 1.985558 1.535956 24.659269 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.001782 7.762996 24.583718 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.079327 4.710947 24.571328 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.216365 6.223052 24.625411 ( 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 09:07:38 -2.20 +inf -512.437290 3 1 +2.6227 iter: 2 09:08:36 -1.87 -2.32 -556.877556 3 1 +0.4743 iter: 3 09:09:34 -2.02 -1.33 -511.778807 4 1 +2.2035 iter: 4 09:10:31 -2.75 -2.87 -511.944943 3 1 +2.5843 iter: 5 09:11:28 -3.22 -3.06 -511.970074 3 1 +2.5881 iter: 6 09:12:26 -3.65 -3.12 -511.977111 3 1 +2.6603 iter: 7 09:13:23 -3.87 -3.18 -511.986004 3 1 +2.6710 iter: 8 09:14:20 -4.53 -3.17 -511.978061 2 1 +2.6969 iter: 9 09:15:18 -4.91 -3.54 -511.976778 2 1 +2.7049 iter: 10 09:16:15 -5.08 -3.57 -511.983431 2 1 +2.7100 iter: 11 09:17:13 -5.18 -3.35 -511.974952 3 1 +2.6983 iter: 12 09:18:10 -5.40 -3.48 -511.974688 2 1 +2.6902 iter: 13 09:19:08 -5.55 -3.48 -511.976758 3 1 +2.7096 iter: 14 09:20:05 -5.69 -3.36 -511.975662 3 1 +2.6999 iter: 15 09:21:03 -5.54 -3.63 -511.980599 3 1 +2.7136 iter: 16 09:22:00 -5.58 -3.55 -511.977279 2 1 +2.7166 iter: 17 09:22:57 -5.76 -3.85 -511.978061 2 1 +2.7146 iter: 18 09:23:54 -5.73 -3.80 -511.975631 2 1 +2.7079 iter: 19 09:24:52 -5.61 -3.78 -511.978325 2 1 +2.6949 iter: 20 09:25:49 -5.71 -3.61 -511.978089 3 1 +2.7151 iter: 21 09:26:47 -5.86 -3.90 -511.976959 2 1 +2.7150 iter: 22 09:27:44 -6.28 -4.28 -511.977473 2 1 +2.7157 iter: 23 09:28:42 -6.47 -4.13 -511.977074 2 1 +2.7136 iter: 24 09:29:39 -7.04 -4.34 -511.976944 2 1 +2.7124 iter: 25 09:30:36 -7.13 -4.42 -511.977073 2 1 +2.7144 iter: 26 09:31:34 -7.23 -4.46 -511.977219 2 1 +2.7130 iter: 27 09:32:31 -7.05 -4.30 -511.977230 2 1 +2.7160 iter: 28 09:33:28 -7.09 -4.63 -511.976881 2 1 +2.7159 iter: 29 09:34:26 -7.20 -4.49 -511.977332 2 1 +2.7164 iter: 30 09:35:23 -7.62 -4.88 -511.977107 2 1 +2.7162 Converged after 30 iterations. Dipole moment: (-64.032534, -46.969685, -0.380630) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.712670) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002528) 1 O ( 0.000000, 0.000000, 0.024694) 2 O ( 0.000000, 0.000000, -0.009137) 3 O ( 0.000000, 0.000000, -0.009032) 4 O ( 0.000000, 0.000000, -0.010954) 5 O ( 0.000000, 0.000000, -0.002752) 6 O ( 0.000000, 0.000000, -0.000384) 7 O ( 0.000000, 0.000000, -0.000489) 8 O ( 0.000000, 0.000000, 0.000747) 9 O ( 0.000000, 0.000000, 0.005139) 10 O ( 0.000000, 0.000000, 0.004014) 11 O ( 0.000000, 0.000000, 0.003308) 12 O ( 0.000000, 0.000000, -0.195099) 13 O ( 0.000000, 0.000000, -0.006081) 14 O ( 0.000000, 0.000000, 0.002305) 15 O ( 0.000000, 0.000000, 0.025178) 16 O ( 0.000000, 0.000000, -0.007985) 17 O ( 0.000000, 0.000000, -0.007607) 18 O ( 0.000000, 0.000000, -0.011142) 19 O ( 0.000000, 0.000000, -0.006371) 20 O ( 0.000000, 0.000000, -0.000904) 21 O ( 0.000000, 0.000000, -0.001081) 22 O ( 0.000000, 0.000000, 0.020646) 23 O ( 0.000000, 0.000000, 0.004741) 24 O ( 0.000000, 0.000000, 0.000089) 25 O ( 0.000000, 0.000000, -0.000583) 26 O ( 0.000000, 0.000000, -0.169942) 27 O ( 0.000000, 0.000000, 0.061547) 28 O ( 0.000000, 0.000000, 0.000965) 29 O ( 0.000000, 0.000000, 0.023670) 30 O ( 0.000000, 0.000000, -0.007617) 31 O ( 0.000000, 0.000000, -0.007450) 32 O ( 0.000000, 0.000000, -0.008421) 33 O ( 0.000000, 0.000000, -0.000459) 34 O ( 0.000000, 0.000000, -0.000626) 35 O ( 0.000000, 0.000000, -0.001000) 36 O ( 0.000000, 0.000000, 0.024212) 37 O ( 0.000000, 0.000000, 0.048059) 38 O ( 0.000000, 0.000000, -0.001587) 39 O ( 0.000000, 0.000000, -0.001169) 40 O ( 0.000000, 0.000000, 0.229767) 41 O ( 0.000000, 0.000000, 0.085144) 42 O ( 0.000000, 0.000000, 0.048500) 43 O ( 0.000000, 0.000000, 0.136491) 44 O ( 0.000000, 0.000000, 0.137113) 45 O ( 0.000000, 0.000000, 0.132731) 46 Ru ( 0.000000, 0.000000, -0.128725) 47 Ru ( 0.000000, 0.000000, 0.571135) 48 Ru ( 0.000000, 0.000000, -0.067298) 49 Ru ( 0.000000, 0.000000, -0.004793) 50 Ru ( 0.000000, 0.000000, 0.107308) 51 Ru ( 0.000000, 0.000000, -0.038145) 52 Ru ( 0.000000, 0.000000, -0.033864) 53 Ru ( 0.000000, 0.000000, -0.891847) 54 Ru ( 0.000000, 0.000000, -0.131822) 55 Ru ( 0.000000, 0.000000, 0.548469) 56 Ru ( 0.000000, 0.000000, -0.081248) 57 Ru ( 0.000000, 0.000000, 0.025769) 58 Ru ( 0.000000, 0.000000, 0.086806) 59 Ru ( 0.000000, 0.000000, -0.046864) 60 Ru ( 0.000000, 0.000000, -0.075787) 61 Ru ( 0.000000, 0.000000, -0.097138) 62 Ru ( 0.000000, 0.000000, 0.537694) 63 Ru ( 0.000000, 0.000000, -0.070631) 64 Ru ( 0.000000, 0.000000, 0.018513) 65 Ru ( 0.000000, 0.000000, -0.077198) 66 Ru ( 0.000000, 0.000000, -0.078747) 67 O ( 0.000000, 0.000000, -0.026755) 68 O ( 0.000000, 0.000000, -0.047989) 69 O ( 0.000000, 0.000000, -0.013811) 70 Ni ( 0.000000, 0.000000, 0.324507) 71 Ni ( 0.000000, 0.000000, 0.555826) 72 Ni ( 0.000000, 0.000000, 1.107122) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.295639 Potential: -542.293799 External: +0.000000 XC: -382.959188 Entropy (-ST): -1.649082 Local: +23.804781 -------------------------- Free energy: -512.801649 Extrapolated: -511.977107 Dipole-layer corrected work functions: 5.651555, 6.806355 eV Spin contamination: 2.871154 electrons Fermi level: -6.22895 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.43179 0.29458 -6.25465 0.18797 0 338 -6.34691 0.25496 -6.17592 0.12348 0 339 -6.31750 0.23598 -6.16686 0.11652 0 340 -6.25617 0.18921 -6.13250 0.09199 1 337 -6.37121 0.26858 -6.23804 0.17424 1 338 -6.32780 0.24293 -6.19333 0.13729 1 339 -6.25227 0.18601 -6.13579 0.09420 1 340 -6.22272 0.16147 -6.10714 0.07609 No gap Forces in eV/Ang: 0 O -0.00010 0.00760 -0.37281 1 O -0.00592 -0.01817 0.42531 2 O -0.47473 0.00151 -0.67214 3 O 0.47686 -0.00008 -0.67241 4 O 0.00865 0.06822 0.05293 5 O -0.00663 0.10253 0.47040 6 O -0.01008 0.00307 -0.05331 7 O 0.01513 -0.00269 -0.05742 8 O 0.05842 0.05394 0.01272 9 O -0.05252 -0.03352 0.12484 10 O -0.02925 0.02664 0.01569 11 O -0.05517 0.06190 0.04947 12 O -0.03055 0.13401 0.05728 13 O 0.26302 -0.20954 0.01209 14 O 0.00046 -0.00284 -0.35851 15 O 0.00157 0.01023 0.42579 16 O -0.47388 -0.00245 -0.67016 17 O 0.47558 -0.00389 -0.67051 18 O -0.01116 -0.03765 0.03120 19 O -0.00027 -0.09692 0.38499 20 O -0.04639 0.00164 -0.04848 21 O 0.04313 0.00921 -0.05863 22 O -0.01273 0.10335 -0.06969 23 O 0.05639 -0.06690 0.01244 24 O -0.00235 -0.00334 -0.05976 25 O -0.05210 0.01689 0.05307 26 O 0.07258 0.10215 -0.05005 27 O 0.56240 0.10897 -0.06418 28 O -0.00142 -0.00226 -0.34571 29 O -0.00303 0.00484 0.43593 30 O -0.47264 0.00288 -0.67172 31 O 0.47266 0.00293 -0.66947 32 O 0.01141 -0.03502 -0.02825 33 O 0.00058 -0.01702 0.45914 34 O -0.04917 -0.01372 -0.05314 35 O 0.04997 -0.00961 -0.04697 36 O 0.09294 0.05143 -0.10055 37 O -0.03120 0.09595 0.23493 38 O -0.00828 -0.01390 0.03051 39 O -0.03298 -0.05163 0.06573 40 O 0.14123 -0.03562 0.00876 41 O 0.09176 -0.22406 0.07318 42 O -0.04110 -0.12027 0.08589 43 O 0.00012 0.00282 1.50126 44 O 0.00273 -0.00324 1.49566 45 O -0.00077 -0.00051 1.51880 46 Ru -0.00096 0.00021 1.65643 47 Ru -0.00277 0.00131 -2.45263 48 Ru 0.02040 -0.00435 0.37747 49 Ru -0.00079 -0.01121 -0.30370 50 Ru -0.04343 0.01576 0.02071 51 Ru 0.00255 0.05571 0.05411 52 Ru 0.15851 0.57925 0.09039 53 Ru 0.14408 0.11177 -0.06379 54 Ru 0.00045 -0.00106 1.65786 55 Ru -0.00614 -0.00303 -2.44366 56 Ru 0.00038 0.00281 0.35860 57 Ru 0.00127 0.03020 -0.33225 58 Ru -0.02041 0.03009 0.04111 59 Ru -0.10547 -0.08407 -0.17400 60 Ru -0.85992 -0.39232 0.22109 61 Ru 0.00074 0.00069 1.64920 62 Ru 0.00240 0.00277 -2.43292 63 Ru 0.00993 0.00964 0.48659 64 Ru 0.01265 -0.02113 -0.32967 65 Ru -0.00329 -0.06524 0.07847 66 Ru -0.03456 0.03143 -0.26272 67 O -0.36702 0.00859 0.04361 68 O 0.01417 0.16163 0.12615 69 O 0.27888 -0.20056 -0.00200 70 Ni 0.09306 -0.18340 0.07642 71 Ni -0.13630 -0.03244 -0.06022 72 Ni -0.26700 -0.04290 -1.05562 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201120 -0.006972 20.170901 ( 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 -0.000276 0.018387 23.359534 ( 0.0000, 0.0000, 0.0000) 9 O 3.189472 0.010135 22.711314 ( 0.0000, 0.0000, 0.0000) 10 O 1.241278 1.553678 21.417925 ( 0.0000, 0.0000, 0.0000) 11 O 5.146151 1.562274 21.424368 ( 0.0000, 0.0000, 0.0000) 12 O -0.017698 0.081450 25.814872 ( 0.0000, 0.0000, 0.0000) 13 O 4.430014 1.544939 24.632051 ( 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 3.195609 3.112210 20.164551 ( 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 0.022892 3.131278 23.374502 ( 0.0000, 0.0000, 0.0000) 23 O 3.176890 3.131867 22.748030 ( 0.0000, 0.0000, 0.0000) 24 O 1.240289 4.651308 21.405476 ( 0.0000, 0.0000, 0.0000) 25 O 5.151087 4.650867 21.412054 ( 0.0000, 0.0000, 0.0000) 26 O 0.029616 3.085824 25.785472 ( 0.0000, 0.0000, 0.0000) 27 O 4.256108 4.653157 24.634532 ( 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 3.197846 6.216912 20.183896 ( 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 0.043162 6.177599 23.332539 ( 0.0000, 0.0000, 0.0000) 37 O 3.170047 6.202329 22.603643 ( 0.0000, 0.0000, 0.0000) 38 O 1.239483 7.780116 21.414150 ( 0.0000, 0.0000, 0.0000) 39 O 5.149251 7.774655 21.418972 ( 0.0000, 0.0000, 0.0000) 40 O 0.071360 6.157116 25.697275 ( 0.0000, 0.0000, 0.0000) 41 O 4.432218 7.765841 24.631840 ( 0.0000, 0.0000, 0.0000) 42 O 1.984588 7.724387 24.659215 ( 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 -0.005342 -0.003057 21.442588 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.181527 1.556260 21.464347 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181953 -0.138496 24.885348 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.033478 1.560518 24.746017 ( 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 -0.002706 3.109927 21.435937 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192195 4.640383 21.459015 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.321163 3.088569 24.889732 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005398 6.214299 21.444013 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192438 7.788530 21.456364 ( 0.0000, 0.0000, 0.0000) 67 O 3.093412 3.205840 26.554218 ( 0.0000, 0.0000, 0.0000) 68 O 3.198317 -0.002175 26.562297 ( 0.0000, 0.0000, 0.0000) 69 O 1.989330 1.532039 24.658850 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.003503 7.763136 24.585476 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.087466 4.711570 24.570461 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.215006 6.223280 24.585435 ( 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 09:37:35 -2.21 +inf -512.446935 3 1 +2.6333 iter: 2 09:38:32 -1.92 -2.35 -552.093442 3 1 +0.4777 iter: 3 09:39:30 -2.05 -1.34 -511.845432 4 1 +2.1928 iter: 4 09:40:27 -2.79 -2.83 -512.007548 3 1 +2.5785 iter: 5 09:41:24 -3.26 -3.05 -512.028761 3 1 +2.5876 iter: 6 09:42:22 -3.68 -3.15 -512.034781 3 1 +2.6583 iter: 7 09:43:19 -3.93 -3.27 -512.045500 3 1 +2.6702 iter: 8 09:44:16 -4.59 -3.16 -512.034341 2 1 +2.6912 iter: 9 09:45:13 -4.95 -3.54 -512.033439 2 1 +2.6931 iter: 10 09:46:10 -5.09 -3.49 -512.038340 2 1 +2.7011 iter: 11 09:47:08 -5.24 -3.50 -512.032794 3 1 +2.6862 iter: 12 09:48:05 -5.35 -3.67 -512.033181 2 1 +2.6913 iter: 13 09:49:02 -5.24 -3.80 -512.034830 2 1 +2.6949 iter: 14 09:50:00 -5.47 -3.81 -512.035257 3 1 +2.7137 iter: 15 09:50:57 -5.72 -3.78 -512.036633 2 1 +2.7078 iter: 16 09:51:54 -6.20 -3.71 -512.034177 2 1 +2.7045 iter: 17 09:52:52 -6.61 -4.06 -512.034405 2 1 +2.7046 iter: 18 09:53:49 -6.98 -4.07 -512.034367 2 1 +2.7045 iter: 19 09:54:46 -6.69 -4.09 -512.033704 2 1 +2.7035 iter: 20 09:55:43 -6.14 -3.97 -512.034437 2 1 +2.7074 iter: 21 09:56:41 -6.20 -4.14 -512.035187 2 1 +2.6998 iter: 22 09:57:38 -6.41 -3.96 -512.034496 2 1 +2.7051 iter: 23 09:58:35 -7.06 -4.33 -512.034671 2 1 +2.7058 iter: 24 09:59:32 -7.26 -4.55 -512.035061 2 1 +2.7068 iter: 25 10:00:30 -7.66 -4.45 -512.034623 2 1 +2.7060 Converged after 25 iterations. Dipole moment: (-64.706536, -47.548472, -0.382580) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.702886) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002403) 1 O ( 0.000000, 0.000000, 0.024728) 2 O ( 0.000000, 0.000000, -0.009215) 3 O ( 0.000000, 0.000000, -0.009091) 4 O ( 0.000000, 0.000000, -0.011149) 5 O ( 0.000000, 0.000000, -0.002632) 6 O ( 0.000000, 0.000000, -0.000412) 7 O ( 0.000000, 0.000000, -0.000490) 8 O ( 0.000000, 0.000000, 0.000185) 9 O ( 0.000000, 0.000000, 0.004709) 10 O ( 0.000000, 0.000000, 0.004139) 11 O ( 0.000000, 0.000000, 0.003203) 12 O ( 0.000000, 0.000000, -0.195918) 13 O ( 0.000000, 0.000000, -0.006187) 14 O ( 0.000000, 0.000000, 0.002181) 15 O ( 0.000000, 0.000000, 0.025222) 16 O ( 0.000000, 0.000000, -0.008034) 17 O ( 0.000000, 0.000000, -0.007649) 18 O ( 0.000000, 0.000000, -0.011418) 19 O ( 0.000000, 0.000000, -0.006231) 20 O ( 0.000000, 0.000000, -0.000918) 21 O ( 0.000000, 0.000000, -0.001094) 22 O ( 0.000000, 0.000000, 0.020790) 23 O ( 0.000000, 0.000000, 0.004068) 24 O ( 0.000000, 0.000000, 0.000070) 25 O ( 0.000000, 0.000000, -0.000666) 26 O ( 0.000000, 0.000000, -0.168510) 27 O ( 0.000000, 0.000000, 0.062749) 28 O ( 0.000000, 0.000000, 0.000879) 29 O ( 0.000000, 0.000000, 0.023678) 30 O ( 0.000000, 0.000000, -0.007671) 31 O ( 0.000000, 0.000000, -0.007487) 32 O ( 0.000000, 0.000000, -0.008467) 33 O ( 0.000000, 0.000000, -0.000319) 34 O ( 0.000000, 0.000000, -0.000665) 35 O ( 0.000000, 0.000000, -0.001017) 36 O ( 0.000000, 0.000000, 0.023894) 37 O ( 0.000000, 0.000000, 0.047382) 38 O ( 0.000000, 0.000000, -0.001662) 39 O ( 0.000000, 0.000000, -0.001322) 40 O ( 0.000000, 0.000000, 0.230262) 41 O ( 0.000000, 0.000000, 0.086227) 42 O ( 0.000000, 0.000000, 0.048560) 43 O ( 0.000000, 0.000000, 0.136142) 44 O ( 0.000000, 0.000000, 0.136778) 45 O ( 0.000000, 0.000000, 0.132422) 46 Ru ( 0.000000, 0.000000, -0.130084) 47 Ru ( 0.000000, 0.000000, 0.570524) 48 Ru ( 0.000000, 0.000000, -0.066817) 49 Ru ( 0.000000, 0.000000, -0.004812) 50 Ru ( 0.000000, 0.000000, 0.105996) 51 Ru ( 0.000000, 0.000000, -0.037178) 52 Ru ( 0.000000, 0.000000, -0.032847) 53 Ru ( 0.000000, 0.000000, -0.892489) 54 Ru ( 0.000000, 0.000000, -0.132981) 55 Ru ( 0.000000, 0.000000, 0.547735) 56 Ru ( 0.000000, 0.000000, -0.080812) 57 Ru ( 0.000000, 0.000000, 0.026143) 58 Ru ( 0.000000, 0.000000, 0.088325) 59 Ru ( 0.000000, 0.000000, -0.052818) 60 Ru ( 0.000000, 0.000000, -0.074597) 61 Ru ( 0.000000, 0.000000, -0.097860) 62 Ru ( 0.000000, 0.000000, 0.536671) 63 Ru ( 0.000000, 0.000000, -0.070623) 64 Ru ( 0.000000, 0.000000, 0.019284) 65 Ru ( 0.000000, 0.000000, -0.080455) 66 Ru ( 0.000000, 0.000000, -0.082007) 67 O ( 0.000000, 0.000000, -0.026157) 68 O ( 0.000000, 0.000000, -0.046873) 69 O ( 0.000000, 0.000000, -0.013459) 70 Ni ( 0.000000, 0.000000, 0.333814) 71 Ni ( 0.000000, 0.000000, 0.553883) 72 Ni ( 0.000000, 0.000000, 1.100854) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.883606 Potential: -542.805598 External: +0.000000 XC: -383.102615 Entropy (-ST): -1.647785 Local: +23.813877 -------------------------- Free energy: -512.858515 Extrapolated: -512.034623 Dipole-layer corrected work functions: 5.651046, 6.811761 eV Spin contamination: 2.882988 electrons Fermi level: -6.23140 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.43338 0.29428 -6.25707 0.18793 0 338 -6.34743 0.25379 -6.17825 0.12338 0 339 -6.32094 0.23666 -6.17038 0.11733 0 340 -6.25900 0.18952 -6.13395 0.09133 1 337 -6.37317 0.26832 -6.24145 0.17504 1 338 -6.33166 0.24386 -6.19790 0.13901 1 339 -6.25458 0.18589 -6.13892 0.09466 1 340 -6.22500 0.16133 -6.10967 0.07614 No gap Forces in eV/Ang: 0 O -0.00021 0.00746 -0.37283 1 O -0.00598 -0.01880 0.42374 2 O -0.47497 0.00161 -0.67200 3 O 0.47718 -0.00014 -0.67220 4 O 0.00732 0.08311 0.03863 5 O -0.01084 0.10197 0.47874 6 O -0.01112 0.00269 -0.05008 7 O 0.01638 -0.00408 -0.05450 8 O 0.06586 0.04458 0.01608 9 O -0.04772 -0.04193 0.12490 10 O -0.03031 0.02892 0.01690 11 O -0.05168 0.05488 0.05091 12 O -0.00946 0.14209 0.05282 13 O 0.20222 -0.17677 0.05295 14 O 0.00074 -0.00238 -0.35827 15 O 0.00111 0.00971 0.42615 16 O -0.47434 -0.00226 -0.67006 17 O 0.47605 -0.00369 -0.67039 18 O -0.01124 -0.04861 0.02758 19 O -0.00228 -0.09704 0.38263 20 O -0.04598 0.00242 -0.04833 21 O 0.04291 0.01021 -0.05893 22 O -0.01397 0.07861 -0.08152 23 O 0.05946 -0.08978 0.00726 24 O -0.00100 -0.00377 -0.06404 25 O -0.06404 0.01787 0.05384 26 O 0.08660 0.06761 -0.03825 27 O 0.59339 0.09420 -0.11417 28 O -0.00165 -0.00269 -0.34601 29 O -0.00368 0.00524 0.43052 30 O -0.47293 0.00257 -0.67160 31 O 0.47314 0.00270 -0.66926 32 O 0.00702 -0.03723 -0.02517 33 O -0.00076 -0.01714 0.45975 34 O -0.04989 -0.01435 -0.05134 35 O 0.05085 -0.00948 -0.04538 36 O 0.07648 0.08313 -0.11546 37 O -0.02156 0.10488 0.06446 38 O -0.00752 -0.01151 0.02282 39 O -0.03658 -0.04933 0.06034 40 O 0.11433 -0.02001 0.01582 41 O 0.04681 -0.23971 0.04498 42 O -0.00049 -0.08632 0.03154 43 O 0.00007 0.00275 1.50589 44 O 0.00265 -0.00337 1.50032 45 O -0.00073 -0.00049 1.52303 46 Ru -0.00102 -0.00010 1.65739 47 Ru -0.00285 0.00127 -2.45244 48 Ru 0.02082 -0.00114 0.37949 49 Ru -0.00016 -0.01142 -0.30207 50 Ru -0.04167 0.01389 0.02670 51 Ru 0.00974 0.04367 0.05767 52 Ru 0.19656 0.54632 0.07307 53 Ru 0.10473 0.10257 -0.06139 54 Ru 0.00051 -0.00067 1.65879 55 Ru -0.00594 -0.00196 -2.44258 56 Ru 0.00217 0.00301 0.35354 57 Ru 0.00073 0.03154 -0.33031 58 Ru -0.02888 0.02959 0.03794 59 Ru -0.09163 -0.05387 -0.16635 60 Ru -0.84009 -0.29804 0.15780 61 Ru 0.00081 0.00062 1.65064 62 Ru 0.00204 0.00207 -2.43090 63 Ru 0.01242 0.00802 0.48304 64 Ru 0.01389 -0.02232 -0.32728 65 Ru -0.00985 -0.04689 0.07143 66 Ru -0.03023 0.01521 -0.24150 67 O -0.34995 -0.03003 0.04295 68 O 0.02001 0.14873 0.12446 69 O 0.26044 -0.19618 -0.01039 70 Ni 0.09365 -0.19606 0.06912 71 Ni -0.09913 -0.04213 -0.04675 72 Ni -0.26002 -0.05902 -0.83374 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201518 -0.006390 20.171912 ( 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 0.000942 0.019352 23.359880 ( 0.0000, 0.0000, 0.0000) 9 O 3.188165 0.009812 22.712302 ( 0.0000, 0.0000, 0.0000) 10 O 1.240606 1.554373 21.418288 ( 0.0000, 0.0000, 0.0000) 11 O 5.145058 1.563995 21.425777 ( 0.0000, 0.0000, 0.0000) 12 O -0.018604 0.084560 25.815941 ( 0.0000, 0.0000, 0.0000) 13 O 4.434706 1.541624 24.630853 ( 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 3.195320 3.112148 20.164788 ( 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 0.024690 3.135922 23.374601 ( 0.0000, 0.0000, 0.0000) 23 O 3.176391 3.132841 22.750546 ( 0.0000, 0.0000, 0.0000) 24 O 1.239837 4.651277 21.404150 ( 0.0000, 0.0000, 0.0000) 25 O 5.150327 4.651203 21.413176 ( 0.0000, 0.0000, 0.0000) 26 O 0.033994 3.090790 25.783063 ( 0.0000, 0.0000, 0.0000) 27 O 4.252814 4.650975 24.637784 ( 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 3.197987 6.216312 20.183854 ( 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 0.048130 6.175964 23.333213 ( 0.0000, 0.0000, 0.0000) 37 O 3.167658 6.202883 22.601549 ( 0.0000, 0.0000, 0.0000) 38 O 1.238857 7.779835 21.414714 ( 0.0000, 0.0000, 0.0000) 39 O 5.148821 7.773299 21.420578 ( 0.0000, 0.0000, 0.0000) 40 O 0.079073 6.152355 25.696609 ( 0.0000, 0.0000, 0.0000) 41 O 4.434430 7.764872 24.636914 ( 0.0000, 0.0000, 0.0000) 42 O 1.985187 7.722465 24.666286 ( 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 -0.006350 -0.002785 21.443351 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.180512 1.557172 21.465787 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184669 -0.138524 24.889014 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.037685 1.562498 24.745461 ( 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 -0.003411 3.110463 21.436289 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190580 4.638592 21.457737 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.318537 3.080651 24.894657 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005941 6.213624 21.444811 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191672 7.789595 21.453696 ( 0.0000, 0.0000, 0.0000) 67 O 3.080189 3.209218 26.555865 ( 0.0000, 0.0000, 0.0000) 68 O 3.198572 0.003439 26.565443 ( 0.0000, 0.0000, 0.0000) 69 O 1.993672 1.527535 24.658278 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.005532 7.762551 24.587359 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.095513 4.711952 24.569625 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.212955 6.223107 24.545488 ( 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 10:02:41 -2.20 +inf -512.297872 3 1 +2.6890 iter: 2 10:03:39 -2.20 -2.51 -531.644837 3 1 +1.6363 iter: 3 10:04:36 -2.30 -1.45 -511.945625 3 1 +2.4308 iter: 4 10:05:34 -2.98 -2.88 -512.061706 3 1 +2.6271 iter: 5 10:06:31 -3.42 -3.16 -512.079351 3 1 +2.5988 iter: 6 10:07:29 -3.82 -3.12 -512.082102 3 1 +2.6655 iter: 7 10:08:26 -4.08 -3.30 -512.093864 3 1 +2.6785 iter: 8 10:09:23 -4.66 -3.16 -512.085238 2 1 +2.6938 iter: 9 10:10:21 -4.89 -3.50 -512.080982 3 1 +2.6873 iter: 10 10:11:18 -5.12 -3.33 -512.085284 3 1 +2.6934 iter: 11 10:12:16 -5.31 -3.57 -512.080800 3 1 +2.6831 iter: 12 10:13:13 -5.29 -3.63 -512.080864 2 1 +2.6887 iter: 13 10:14:10 -5.27 -3.53 -512.082652 2 1 +2.6838 iter: 14 10:15:08 -5.42 -3.74 -512.084907 3 1 +2.6987 iter: 15 10:16:05 -5.77 -3.73 -512.083303 2 1 +2.6967 iter: 16 10:17:02 -6.23 -3.89 -512.083616 2 1 +2.6957 iter: 17 10:18:00 -6.19 -3.82 -512.081662 2 1 +2.6939 iter: 18 10:18:57 -6.40 -4.00 -512.082484 2 1 +2.6910 iter: 19 10:19:54 -6.47 -4.13 -512.082335 2 1 +2.6945 iter: 20 10:20:52 -6.63 -4.24 -512.083093 2 1 +2.6981 iter: 21 10:21:49 -6.79 -4.22 -512.082847 2 1 +2.6970 iter: 22 10:22:46 -6.78 -4.30 -512.082403 2 1 +2.6976 iter: 23 10:23:44 -6.96 -4.22 -512.082732 2 1 +2.6949 iter: 24 10:24:41 -7.20 -4.46 -512.082224 2 1 +2.6951 iter: 25 10:25:39 -7.05 -4.19 -512.082953 2 1 +2.6971 iter: 26 10:26:36 -7.03 -4.47 -512.082837 2 1 +2.6974 iter: 27 10:27:34 -7.25 -4.68 -512.083113 2 1 +2.6988 iter: 28 10:28:31 -7.05 -4.51 -512.082904 2 1 +2.6974 iter: 29 10:29:28 -7.41 -4.77 -512.082784 2 1 +2.6981 Converged after 29 iterations. Dipole moment: (-65.391831, -48.253034, -0.384513) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.695063) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002276) 1 O ( 0.000000, 0.000000, 0.024754) 2 O ( 0.000000, 0.000000, -0.009399) 3 O ( 0.000000, 0.000000, -0.009248) 4 O ( 0.000000, 0.000000, -0.011416) 5 O ( 0.000000, 0.000000, -0.002555) 6 O ( 0.000000, 0.000000, -0.000437) 7 O ( 0.000000, 0.000000, -0.000491) 8 O ( 0.000000, 0.000000, -0.000338) 9 O ( 0.000000, 0.000000, 0.004391) 10 O ( 0.000000, 0.000000, 0.004308) 11 O ( 0.000000, 0.000000, 0.003075) 12 O ( 0.000000, 0.000000, -0.198132) 13 O ( 0.000000, 0.000000, -0.006146) 14 O ( 0.000000, 0.000000, 0.002050) 15 O ( 0.000000, 0.000000, 0.025262) 16 O ( 0.000000, 0.000000, -0.008176) 17 O ( 0.000000, 0.000000, -0.007782) 18 O ( 0.000000, 0.000000, -0.011712) 19 O ( 0.000000, 0.000000, -0.006125) 20 O ( 0.000000, 0.000000, -0.000937) 21 O ( 0.000000, 0.000000, -0.001112) 22 O ( 0.000000, 0.000000, 0.021094) 23 O ( 0.000000, 0.000000, 0.003423) 24 O ( 0.000000, 0.000000, 0.000024) 25 O ( 0.000000, 0.000000, -0.000795) 26 O ( 0.000000, 0.000000, -0.167677) 27 O ( 0.000000, 0.000000, 0.064037) 28 O ( 0.000000, 0.000000, 0.000786) 29 O ( 0.000000, 0.000000, 0.023688) 30 O ( 0.000000, 0.000000, -0.007816) 31 O ( 0.000000, 0.000000, -0.007609) 32 O ( 0.000000, 0.000000, -0.008556) 33 O ( 0.000000, 0.000000, -0.000125) 34 O ( 0.000000, 0.000000, -0.000713) 35 O ( 0.000000, 0.000000, -0.001039) 36 O ( 0.000000, 0.000000, 0.023504) 37 O ( 0.000000, 0.000000, 0.046945) 38 O ( 0.000000, 0.000000, -0.001783) 39 O ( 0.000000, 0.000000, -0.001517) 40 O ( 0.000000, 0.000000, 0.234379) 41 O ( 0.000000, 0.000000, 0.087119) 42 O ( 0.000000, 0.000000, 0.048692) 43 O ( 0.000000, 0.000000, 0.136532) 44 O ( 0.000000, 0.000000, 0.137174) 45 O ( 0.000000, 0.000000, 0.132826) 46 Ru ( 0.000000, 0.000000, -0.132585) 47 Ru ( 0.000000, 0.000000, 0.572303) 48 Ru ( 0.000000, 0.000000, -0.066483) 49 Ru ( 0.000000, 0.000000, -0.005096) 50 Ru ( 0.000000, 0.000000, 0.105077) 51 Ru ( 0.000000, 0.000000, -0.035705) 52 Ru ( 0.000000, 0.000000, -0.031788) 53 Ru ( 0.000000, 0.000000, -0.895847) 54 Ru ( 0.000000, 0.000000, -0.135298) 55 Ru ( 0.000000, 0.000000, 0.549579) 56 Ru ( 0.000000, 0.000000, -0.080508) 57 Ru ( 0.000000, 0.000000, 0.026573) 58 Ru ( 0.000000, 0.000000, 0.089954) 59 Ru ( 0.000000, 0.000000, -0.058456) 60 Ru ( 0.000000, 0.000000, -0.073843) 61 Ru ( 0.000000, 0.000000, -0.099487) 62 Ru ( 0.000000, 0.000000, 0.538116) 63 Ru ( 0.000000, 0.000000, -0.070929) 64 Ru ( 0.000000, 0.000000, 0.020328) 65 Ru ( 0.000000, 0.000000, -0.084762) 66 Ru ( 0.000000, 0.000000, -0.085932) 67 O ( 0.000000, 0.000000, -0.025672) 68 O ( 0.000000, 0.000000, -0.045886) 69 O ( 0.000000, 0.000000, -0.012883) 70 Ni ( 0.000000, 0.000000, 0.345357) 71 Ni ( 0.000000, 0.000000, 0.553818) 72 Ni ( 0.000000, 0.000000, 1.091362) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.259318 Potential: -543.133241 External: +0.000000 XC: -383.208002 Entropy (-ST): -1.645568 Local: +23.821924 -------------------------- Free energy: -512.905568 Extrapolated: -512.082784 Dipole-layer corrected work functions: 5.651926, 6.818506 eV Spin contamination: 2.904549 electrons Fermi level: -6.23522 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.43591 0.29384 -6.26053 0.18765 0 338 -6.34922 0.25256 -6.18205 0.12338 0 339 -6.32553 0.23720 -6.17552 0.11835 0 340 -6.26393 0.19043 -6.13681 0.09070 1 337 -6.37705 0.26836 -6.24625 0.17585 1 338 -6.33703 0.24487 -6.20369 0.14061 1 339 -6.25761 0.18525 -6.14369 0.09531 1 340 -6.22876 0.16129 -6.11232 0.07545 No gap Forces in eV/Ang: 0 O -0.00038 0.00738 -0.37307 1 O -0.00605 -0.01938 0.42618 2 O -0.47460 0.00171 -0.67243 3 O 0.47690 -0.00018 -0.67258 4 O 0.00608 0.08874 0.02548 5 O -0.01491 0.10120 0.48634 6 O -0.01081 0.00262 -0.04970 7 O 0.01595 -0.00516 -0.05448 8 O 0.06609 0.03872 0.01629 9 O -0.03866 -0.04570 0.11010 10 O -0.02889 0.02908 0.01795 11 O -0.04736 0.04527 0.05194 12 O 0.01367 0.14251 0.05050 13 O 0.14332 -0.12636 0.06687 14 O 0.00089 -0.00214 -0.35863 15 O 0.00068 0.00914 0.43026 16 O -0.47410 -0.00233 -0.67059 17 O 0.47583 -0.00370 -0.67087 18 O -0.01123 -0.05145 0.02401 19 O -0.00473 -0.09781 0.38110 20 O -0.04531 0.00285 -0.04830 21 O 0.04225 0.01071 -0.05907 22 O -0.02106 0.03246 -0.09111 23 O 0.05245 -0.09706 0.00248 24 O -0.00427 -0.00588 -0.06174 25 O -0.06499 0.01511 0.05234 26 O 0.07656 0.02884 -0.01085 27 O 0.55330 0.07216 -0.15152 28 O -0.00194 -0.00317 -0.34663 29 O -0.00431 0.00561 0.42922 30 O -0.47249 0.00250 -0.67207 31 O 0.47290 0.00271 -0.66965 32 O 0.00193 -0.03637 -0.04689 33 O -0.00228 -0.01744 0.45937 34 O -0.05055 -0.01480 -0.04956 35 O 0.05147 -0.00908 -0.04415 36 O 0.05499 0.09543 -0.12532 37 O -0.01583 0.10108 -0.01247 38 O -0.00784 -0.00493 0.01217 39 O -0.03725 -0.04314 0.05017 40 O 0.08330 -0.01789 0.02543 41 O 0.01248 -0.24155 0.00394 42 O 0.02510 -0.05983 -0.01178 43 O 0.00002 0.00283 1.50265 44 O 0.00251 -0.00352 1.49703 45 O -0.00062 -0.00056 1.51918 46 Ru -0.00110 -0.00001 1.65542 47 Ru -0.00291 0.00136 -2.45539 48 Ru 0.02118 0.00206 0.37531 49 Ru 0.00107 -0.01158 -0.30150 50 Ru -0.03340 0.01408 0.03232 51 Ru 0.00903 0.02685 0.05868 52 Ru 0.22266 0.48948 0.07370 53 Ru 0.06695 0.08295 -0.05739 54 Ru 0.00054 -0.00064 1.65686 55 Ru -0.00572 -0.00136 -2.44478 56 Ru 0.00353 0.00354 0.34506 57 Ru 0.00098 0.03303 -0.32896 58 Ru -0.03236 0.03513 0.03174 59 Ru -0.08418 -0.06847 -0.15642 60 Ru -0.80513 -0.19203 0.09797 61 Ru 0.00087 0.00050 1.64910 62 Ru 0.00163 0.00174 -2.43202 63 Ru 0.01482 0.00580 0.47642 64 Ru 0.01552 -0.02340 -0.32619 65 Ru -0.01030 -0.03746 0.06026 66 Ru -0.03027 0.04288 -0.22301 67 O -0.33527 -0.04854 0.11165 68 O 0.02406 0.12995 0.13233 69 O 0.23529 -0.18383 -0.01633 70 Ni 0.09437 -0.19286 0.06675 71 Ni -0.04432 -0.04810 -0.03506 72 Ni -0.21916 -0.06914 -0.51245 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201952 -0.005200 20.172917 ( 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 0.002588 0.020484 23.360340 ( 0.0000, 0.0000, 0.0000) 9 O 3.186718 0.009165 22.713730 ( 0.0000, 0.0000, 0.0000) 10 O 1.239762 1.555266 21.418784 ( 0.0000, 0.0000, 0.0000) 11 O 5.143710 1.565906 21.427563 ( 0.0000, 0.0000, 0.0000) 12 O -0.019126 0.088611 25.817311 ( 0.0000, 0.0000, 0.0000) 13 O 4.439509 1.538228 24.630205 ( 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 3.194954 3.111758 20.165121 ( 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 0.026367 3.140303 23.374060 ( 0.0000, 0.0000, 0.0000) 23 O 3.176054 3.133223 22.753143 ( 0.0000, 0.0000, 0.0000) 24 O 1.239287 4.651182 21.402450 ( 0.0000, 0.0000, 0.0000) 25 O 5.149158 4.651599 21.414624 ( 0.0000, 0.0000, 0.0000) 26 O 0.038892 3.095568 25.780895 ( 0.0000, 0.0000, 0.0000) 27 O 4.251825 4.648772 24.639775 ( 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 3.198068 6.215498 20.183226 ( 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 0.053349 6.174944 23.333079 ( 0.0000, 0.0000, 0.0000) 37 O 3.165148 6.203964 22.598069 ( 0.0000, 0.0000, 0.0000) 38 O 1.238149 7.779614 21.415214 ( 0.0000, 0.0000, 0.0000) 39 O 5.148154 7.771730 21.422391 ( 0.0000, 0.0000, 0.0000) 40 O 0.087168 6.147281 25.696195 ( 0.0000, 0.0000, 0.0000) 41 O 4.436327 7.762477 24.641666 ( 0.0000, 0.0000, 0.0000) 42 O 1.986373 7.720503 24.672989 ( 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 -0.007468 -0.002414 21.444410 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.179479 1.558031 21.467636 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189100 -0.136650 24.893291 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.041923 1.564753 24.744622 ( 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 -0.004378 3.111304 21.436740 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188523 4.636091 21.455656 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.311835 3.072810 24.899473 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006575 6.212842 21.445813 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190697 7.791376 21.449913 ( 0.0000, 0.0000, 0.0000) 67 O 3.064657 3.212222 26.559241 ( 0.0000, 0.0000, 0.0000) 68 O 3.199040 0.009764 26.569589 ( 0.0000, 0.0000, 0.0000) 69 O 1.999162 1.521957 24.657497 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.008199 7.760930 24.589670 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.103373 4.712002 24.568722 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.210187 6.222374 24.505591 ( 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 10:31:40 -2.13 +inf -512.569165 3 1 +2.4770 iter: 2 10:32:38 -1.89 -2.31 -555.937258 3 1 +0.4327 iter: 3 10:33:35 -2.01 -1.33 -511.938294 4 1 +2.3389 iter: 4 10:34:32 -2.78 -2.77 -512.088862 3 1 +2.5180 iter: 5 10:35:30 -3.24 -3.08 -512.125889 3 1 +2.6596 iter: 6 10:36:27 -3.61 -3.07 -512.122145 3 1 +2.6406 iter: 7 10:37:24 -3.93 -3.32 -512.136317 3 1 +2.6626 iter: 8 10:38:22 -4.57 -3.15 -512.123287 2 1 +2.6769 iter: 9 10:39:19 -4.84 -3.35 -512.122754 2 1 +2.6782 iter: 10 10:40:16 -5.04 -3.48 -512.123660 2 1 +2.6678 iter: 11 10:41:14 -5.43 -3.61 -512.122226 2 1 +2.6723 iter: 12 10:42:11 -5.34 -3.61 -512.122380 3 1 +2.6605 iter: 13 10:43:09 -5.15 -3.60 -512.131121 3 1 +2.6861 iter: 14 10:44:06 -5.33 -3.36 -512.123611 3 1 +2.6873 iter: 15 10:45:04 -5.98 -3.89 -512.125205 2 1 +2.6841 iter: 16 10:46:01 -5.91 -3.66 -512.123016 2 1 +2.6817 iter: 17 10:46:59 -5.99 -4.05 -512.122697 2 1 +2.6765 iter: 18 10:47:56 -5.87 -4.14 -512.122768 2 1 +2.6799 iter: 19 10:48:53 -6.23 -4.18 -512.123869 2 1 +2.6806 iter: 20 10:49:51 -6.58 -4.09 -512.123026 2 1 +2.6795 iter: 21 10:50:49 -7.11 -4.36 -512.123624 2 1 +2.6823 iter: 22 10:51:46 -7.21 -4.31 -512.123409 2 1 +2.6805 iter: 23 10:52:44 -7.35 -4.40 -512.123112 2 1 +2.6812 iter: 24 10:53:41 -7.31 -4.32 -512.123307 1 1 +2.6809 iter: 25 10:54:39 -6.86 -4.54 -512.123720 2 1 +2.6822 iter: 26 10:55:36 -7.07 -4.59 -512.123836 2 1 +2.6834 iter: 27 10:56:34 -7.60 -4.55 -512.123642 2 1 +2.6815 Converged after 27 iterations. Dipole moment: (-66.132653, -49.188937, -0.388695) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.680320) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002171) 1 O ( 0.000000, 0.000000, 0.024741) 2 O ( 0.000000, 0.000000, -0.009452) 3 O ( 0.000000, 0.000000, -0.009278) 4 O ( 0.000000, 0.000000, -0.011703) 5 O ( 0.000000, 0.000000, -0.002470) 6 O ( 0.000000, 0.000000, -0.000454) 7 O ( 0.000000, 0.000000, -0.000482) 8 O ( 0.000000, 0.000000, -0.000668) 9 O ( 0.000000, 0.000000, 0.004127) 10 O ( 0.000000, 0.000000, 0.004448) 11 O ( 0.000000, 0.000000, 0.002951) 12 O ( 0.000000, 0.000000, -0.200133) 13 O ( 0.000000, 0.000000, -0.006190) 14 O ( 0.000000, 0.000000, 0.001931) 15 O ( 0.000000, 0.000000, 0.025259) 16 O ( 0.000000, 0.000000, -0.008196) 17 O ( 0.000000, 0.000000, -0.007799) 18 O ( 0.000000, 0.000000, -0.012016) 19 O ( 0.000000, 0.000000, -0.005997) 20 O ( 0.000000, 0.000000, -0.000934) 21 O ( 0.000000, 0.000000, -0.001112) 22 O ( 0.000000, 0.000000, 0.021205) 23 O ( 0.000000, 0.000000, 0.002845) 24 O ( 0.000000, 0.000000, -0.000019) 25 O ( 0.000000, 0.000000, -0.000900) 26 O ( 0.000000, 0.000000, -0.166011) 27 O ( 0.000000, 0.000000, 0.064989) 28 O ( 0.000000, 0.000000, 0.000707) 29 O ( 0.000000, 0.000000, 0.023666) 30 O ( 0.000000, 0.000000, -0.007838) 31 O ( 0.000000, 0.000000, -0.007617) 32 O ( 0.000000, 0.000000, -0.008617) 33 O ( 0.000000, 0.000000, 0.000071) 34 O ( 0.000000, 0.000000, -0.000744) 35 O ( 0.000000, 0.000000, -0.001038) 36 O ( 0.000000, 0.000000, 0.022946) 37 O ( 0.000000, 0.000000, 0.046023) 38 O ( 0.000000, 0.000000, -0.001870) 39 O ( 0.000000, 0.000000, -0.001670) 40 O ( 0.000000, 0.000000, 0.237191) 41 O ( 0.000000, 0.000000, 0.087331) 42 O ( 0.000000, 0.000000, 0.048721) 43 O ( 0.000000, 0.000000, 0.136134) 44 O ( 0.000000, 0.000000, 0.136768) 45 O ( 0.000000, 0.000000, 0.132479) 46 Ru ( 0.000000, 0.000000, -0.133335) 47 Ru ( 0.000000, 0.000000, 0.570766) 48 Ru ( 0.000000, 0.000000, -0.065581) 49 Ru ( 0.000000, 0.000000, -0.005633) 50 Ru ( 0.000000, 0.000000, 0.104523) 51 Ru ( 0.000000, 0.000000, -0.034176) 52 Ru ( 0.000000, 0.000000, -0.031192) 53 Ru ( 0.000000, 0.000000, -0.896950) 54 Ru ( 0.000000, 0.000000, -0.135907) 55 Ru ( 0.000000, 0.000000, 0.548583) 56 Ru ( 0.000000, 0.000000, -0.079518) 57 Ru ( 0.000000, 0.000000, 0.026764) 58 Ru ( 0.000000, 0.000000, 0.090919) 59 Ru ( 0.000000, 0.000000, -0.063768) 60 Ru ( 0.000000, 0.000000, -0.073127) 61 Ru ( 0.000000, 0.000000, -0.099889) 62 Ru ( 0.000000, 0.000000, 0.536765) 63 Ru ( 0.000000, 0.000000, -0.070792) 64 Ru ( 0.000000, 0.000000, 0.021281) 65 Ru ( 0.000000, 0.000000, -0.088455) 66 Ru ( 0.000000, 0.000000, -0.090717) 67 O ( 0.000000, 0.000000, -0.025141) 68 O ( 0.000000, 0.000000, -0.044827) 69 O ( 0.000000, 0.000000, -0.012237) 70 Ni ( 0.000000, 0.000000, 0.354064) 71 Ni ( 0.000000, 0.000000, 0.554432) 72 Ni ( 0.000000, 0.000000, 1.079682) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.277439 Potential: -543.177740 External: +0.000000 XC: -383.233980 Entropy (-ST): -1.643369 Local: +23.832323 -------------------------- Free energy: -512.945326 Extrapolated: -512.123642 Dipole-layer corrected work functions: 5.650265, 6.829533 eV Spin contamination: 2.917888 electrons Fermi level: -6.23990 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.44009 0.29367 -6.26397 0.18663 0 338 -6.35147 0.25106 -6.18701 0.12360 0 339 -6.32974 0.23687 -6.18152 0.11935 0 340 -6.26949 0.19115 -6.14027 0.08989 1 337 -6.38124 0.26810 -6.25181 0.17658 1 338 -6.34301 0.24571 -6.21054 0.14237 1 339 -6.26335 0.18612 -6.14979 0.09627 1 340 -6.23279 0.16074 -6.11815 0.07612 No gap Forces in eV/Ang: 0 O -0.00062 0.00708 -0.37067 1 O -0.00608 -0.02021 0.42718 2 O -0.47323 0.00181 -0.67104 3 O 0.47569 -0.00018 -0.67114 4 O 0.00568 0.09180 0.00745 5 O -0.02044 0.10037 0.49641 6 O -0.01077 0.00260 -0.04681 7 O 0.01577 -0.00643 -0.05216 8 O 0.06513 0.02990 0.01678 9 O -0.02439 -0.04580 0.08494 10 O -0.02676 0.03060 0.01784 11 O -0.04060 0.02987 0.05140 12 O 0.04355 0.14916 0.04963 13 O 0.09166 -0.05555 0.07816 14 O 0.00105 -0.00200 -0.35672 15 O 0.00022 0.00877 0.43336 16 O -0.47299 -0.00222 -0.66924 17 O 0.47472 -0.00356 -0.66947 18 O -0.01090 -0.05289 0.01678 19 O -0.00883 -0.09785 0.38000 20 O -0.04464 0.00299 -0.04635 21 O 0.04172 0.01089 -0.05777 22 O -0.02912 -0.01967 -0.09258 23 O 0.03747 -0.10397 -0.00232 24 O -0.00788 -0.00865 -0.06351 25 O -0.06189 0.01210 0.04672 26 O 0.06657 0.00666 -0.00892 27 O 0.46300 0.03192 -0.15786 28 O -0.00231 -0.00368 -0.34499 29 O -0.00505 0.00599 0.42624 30 O -0.47117 0.00226 -0.67066 31 O 0.47183 0.00252 -0.66814 32 O -0.00427 -0.03317 -0.05843 33 O -0.00484 -0.01904 0.45982 34 O -0.05142 -0.01492 -0.04521 35 O 0.05226 -0.00830 -0.04045 36 O 0.04116 0.10088 -0.10923 37 O -0.01199 0.08275 -0.15062 38 O -0.01279 0.00381 -0.00261 39 O -0.03276 -0.03709 0.03929 40 O 0.04587 -0.00067 0.03068 41 O 0.00693 -0.22878 -0.00520 42 O 0.04239 -0.02644 -0.03777 43 O 0.00001 0.00305 1.50468 44 O 0.00235 -0.00378 1.49909 45 O -0.00059 -0.00068 1.52024 46 Ru -0.00120 -0.00026 1.65669 47 Ru -0.00300 0.00126 -2.44867 48 Ru 0.02163 0.00845 0.37339 49 Ru 0.00265 -0.01204 -0.29594 50 Ru -0.02681 0.01272 0.03860 51 Ru 0.00721 0.00735 0.05870 52 Ru 0.23079 0.36046 0.07920 53 Ru 0.01723 0.05650 -0.03985 54 Ru 0.00053 -0.00022 1.65830 55 Ru -0.00541 0.00020 -2.43746 56 Ru 0.00519 0.00216 0.33944 57 Ru 0.00146 0.03523 -0.32452 58 Ru -0.03812 0.02912 0.02067 59 Ru -0.06260 -0.04795 -0.12916 60 Ru -0.66796 -0.05899 0.08928 61 Ru 0.00090 0.00029 1.65097 62 Ru 0.00117 0.00061 -2.42376 63 Ru 0.01756 0.00264 0.46877 64 Ru 0.01734 -0.02446 -0.32068 65 Ru -0.01688 -0.01428 0.04296 66 Ru -0.02544 0.03914 -0.17474 67 O -0.33011 -0.05437 0.04918 68 O 0.02646 0.11286 0.12740 69 O 0.19449 -0.14120 -0.01700 70 Ni 0.08949 -0.17717 0.06332 71 Ni -0.00289 -0.04107 -0.01603 72 Ni -0.14428 -0.06183 -0.23199 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202453 -0.003170 20.173792 ( 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 0.004818 0.021790 23.360970 ( 0.0000, 0.0000, 0.0000) 9 O 3.185209 0.008123 22.715574 ( 0.0000, 0.0000, 0.0000) 10 O 1.238690 1.556472 21.419446 ( 0.0000, 0.0000, 0.0000) 11 O 5.142055 1.567938 21.429847 ( 0.0000, 0.0000, 0.0000) 12 O -0.018908 0.094149 25.819155 ( 0.0000, 0.0000, 0.0000) 13 O 4.444595 1.535232 24.630307 ( 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 3.194489 3.110911 20.165518 ( 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 0.027778 3.144033 23.372738 ( 0.0000, 0.0000, 0.0000) 23 O 3.175792 3.132714 22.755796 ( 0.0000, 0.0000, 0.0000) 24 O 1.238590 4.650976 21.400128 ( 0.0000, 0.0000, 0.0000) 25 O 5.147492 4.652073 21.416445 ( 0.0000, 0.0000, 0.0000) 26 O 0.044436 3.100335 25.778572 ( 0.0000, 0.0000, 0.0000) 27 O 4.253299 4.646207 24.640500 ( 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 3.198037 6.214428 20.181937 ( 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 0.058988 6.174735 23.332298 ( 0.0000, 0.0000, 0.0000) 37 O 3.162469 6.205495 22.591314 ( 0.0000, 0.0000, 0.0000) 38 O 1.237227 7.779538 21.415517 ( 0.0000, 0.0000, 0.0000) 39 O 5.147259 7.769866 21.424470 ( 0.0000, 0.0000, 0.0000) 40 O 0.095514 6.142169 25.696081 ( 0.0000, 0.0000, 0.0000) 41 O 4.438373 7.758269 24.646508 ( 0.0000, 0.0000, 0.0000) 42 O 1.988205 7.718651 24.679384 ( 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 -0.008768 -0.001936 21.445908 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.178411 1.558738 21.470042 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195630 -0.133451 24.898519 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.045870 1.567234 24.743668 ( 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 -0.005770 3.112336 21.437226 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.186140 4.633318 21.452757 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.301272 3.065784 24.905198 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.007464 6.212206 21.446977 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189528 7.793521 21.445144 ( 0.0000, 0.0000, 0.0000) 67 O 3.045722 3.214886 26.562294 ( 0.0000, 0.0000, 0.0000) 68 O 3.199780 0.017075 26.574914 ( 0.0000, 0.0000, 0.0000) 69 O 2.005961 1.515536 24.656541 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.011658 7.758034 24.592566 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.111078 4.711841 24.567888 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.207136 6.221206 24.465724 ( 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 10:58:47 -2.03 +inf -512.474608 3 1 +2.7188 iter: 2 10:59:45 -1.86 -2.32 -547.951317 4 1 +2.9325 iter: 3 11:00:42 -2.04 -1.36 -512.512925 4 1 +1.8792 iter: 4 11:01:40 -2.66 -2.23 -512.125158 3 1 +2.4053 iter: 5 11:02:38 -3.10 -2.87 -512.148321 3 1 +2.4949 iter: 6 11:03:35 -3.46 -2.98 -512.151249 3 1 +2.6207 iter: 7 11:04:33 -3.94 -3.27 -512.162562 3 1 +2.6348 iter: 8 11:05:30 -4.29 -3.18 -512.152164 3 1 +2.6445 iter: 9 11:06:28 -4.80 -3.46 -512.156208 2 1 +2.6539 iter: 10 11:07:25 -4.94 -3.41 -512.152106 3 1 +2.6594 iter: 11 11:08:23 -5.11 -3.32 -512.154027 2 1 +2.6602 iter: 12 11:09:21 -5.00 -3.69 -512.156647 2 1 +2.6713 iter: 13 11:10:18 -5.44 -3.60 -512.155813 2 1 +2.6695 iter: 14 11:11:16 -5.76 -3.60 -512.154299 2 1 +2.6758 iter: 15 11:12:13 -5.87 -3.88 -512.153676 2 1 +2.6672 iter: 16 11:13:11 -5.81 -3.94 -512.151806 2 1 +2.6662 iter: 17 11:14:08 -5.84 -3.63 -512.153883 2 1 +2.6688 iter: 18 11:15:06 -6.31 -4.10 -512.153744 2 1 +2.6695 iter: 19 11:16:04 -6.57 -4.17 -512.153859 2 1 +2.6710 iter: 20 11:17:01 -6.60 -4.20 -512.153832 2 1 +2.6676 iter: 21 11:17:59 -7.03 -4.15 -512.153559 2 1 +2.6699 iter: 22 11:18:56 -7.31 -4.34 -512.153808 2 1 +2.6697 iter: 23 11:19:54 -7.10 -4.37 -512.153055 2 1 +2.6691 iter: 24 11:20:52 -6.84 -4.17 -512.154265 2 1 +2.6717 iter: 25 11:21:49 -7.23 -4.38 -512.154067 2 1 +2.6723 iter: 26 11:22:47 -7.49 -4.51 -512.153975 2 1 +2.6733 Converged after 26 iterations. Dipole moment: (-66.924450, -50.370123, -0.390998) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.669036) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002098) 1 O ( 0.000000, 0.000000, 0.024835) 2 O ( 0.000000, 0.000000, -0.009474) 3 O ( 0.000000, 0.000000, -0.009275) 4 O ( 0.000000, 0.000000, -0.012087) 5 O ( 0.000000, 0.000000, -0.002423) 6 O ( 0.000000, 0.000000, -0.000479) 7 O ( 0.000000, 0.000000, -0.000476) 8 O ( 0.000000, 0.000000, -0.000852) 9 O ( 0.000000, 0.000000, 0.003881) 10 O ( 0.000000, 0.000000, 0.004623) 11 O ( 0.000000, 0.000000, 0.002800) 12 O ( 0.000000, 0.000000, -0.203376) 13 O ( 0.000000, 0.000000, -0.006391) 14 O ( 0.000000, 0.000000, 0.001825) 15 O ( 0.000000, 0.000000, 0.025361) 16 O ( 0.000000, 0.000000, -0.008173) 17 O ( 0.000000, 0.000000, -0.007773) 18 O ( 0.000000, 0.000000, -0.012378) 19 O ( 0.000000, 0.000000, -0.005921) 20 O ( 0.000000, 0.000000, -0.000934) 21 O ( 0.000000, 0.000000, -0.001115) 22 O ( 0.000000, 0.000000, 0.021340) 23 O ( 0.000000, 0.000000, 0.002275) 24 O ( 0.000000, 0.000000, -0.000022) 25 O ( 0.000000, 0.000000, -0.001009) 26 O ( 0.000000, 0.000000, -0.164200) 27 O ( 0.000000, 0.000000, 0.066074) 28 O ( 0.000000, 0.000000, 0.000659) 29 O ( 0.000000, 0.000000, 0.023762) 30 O ( 0.000000, 0.000000, -0.007814) 31 O ( 0.000000, 0.000000, -0.007582) 32 O ( 0.000000, 0.000000, -0.008691) 33 O ( 0.000000, 0.000000, 0.000312) 34 O ( 0.000000, 0.000000, -0.000786) 35 O ( 0.000000, 0.000000, -0.001040) 36 O ( 0.000000, 0.000000, 0.022502) 37 O ( 0.000000, 0.000000, 0.045006) 38 O ( 0.000000, 0.000000, -0.001922) 39 O ( 0.000000, 0.000000, -0.001812) 40 O ( 0.000000, 0.000000, 0.240937) 41 O ( 0.000000, 0.000000, 0.087220) 42 O ( 0.000000, 0.000000, 0.048892) 43 O ( 0.000000, 0.000000, 0.135817) 44 O ( 0.000000, 0.000000, 0.136410) 45 O ( 0.000000, 0.000000, 0.132220) 46 Ru ( 0.000000, 0.000000, -0.133646) 47 Ru ( 0.000000, 0.000000, 0.569550) 48 Ru ( 0.000000, 0.000000, -0.064380) 49 Ru ( 0.000000, 0.000000, -0.006652) 50 Ru ( 0.000000, 0.000000, 0.105015) 51 Ru ( 0.000000, 0.000000, -0.033298) 52 Ru ( 0.000000, 0.000000, -0.030695) 53 Ru ( 0.000000, 0.000000, -0.900816) 54 Ru ( 0.000000, 0.000000, -0.136118) 55 Ru ( 0.000000, 0.000000, 0.548307) 56 Ru ( 0.000000, 0.000000, -0.078160) 57 Ru ( 0.000000, 0.000000, 0.026625) 58 Ru ( 0.000000, 0.000000, 0.092486) 59 Ru ( 0.000000, 0.000000, -0.068987) 60 Ru ( 0.000000, 0.000000, -0.072673) 61 Ru ( 0.000000, 0.000000, -0.099728) 62 Ru ( 0.000000, 0.000000, 0.536152) 63 Ru ( 0.000000, 0.000000, -0.070494) 64 Ru ( 0.000000, 0.000000, 0.022257) 65 Ru ( 0.000000, 0.000000, -0.093128) 66 Ru ( 0.000000, 0.000000, -0.096861) 67 O ( 0.000000, 0.000000, -0.024349) 68 O ( 0.000000, 0.000000, -0.043870) 69 O ( 0.000000, 0.000000, -0.011471) 70 Ni ( 0.000000, 0.000000, 0.366029) 71 Ni ( 0.000000, 0.000000, 0.557878) 72 Ni ( 0.000000, 0.000000, 1.065959) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.118829 Potential: -543.058373 External: +0.000000 XC: -383.234078 Entropy (-ST): -1.640602 Local: +23.839949 -------------------------- Free energy: -512.974276 Extrapolated: -512.153975 Dipole-layer corrected work functions: 5.651179, 6.837434 eV Spin contamination: 2.934447 electrons Fermi level: -6.24431 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.44300 0.29314 -6.26689 0.18541 0 338 -6.35428 0.25007 -6.19144 0.12361 0 339 -6.33286 0.23599 -6.18755 0.12060 0 340 -6.27632 0.19312 -6.14388 0.08937 1 337 -6.38624 0.26841 -6.25695 0.17719 1 338 -6.34935 0.24695 -6.21661 0.14373 1 339 -6.26717 0.18564 -6.15557 0.09722 1 340 -6.23726 0.16079 -6.12179 0.07568 No gap Forces in eV/Ang: 0 O -0.00106 0.00686 -0.37056 1 O -0.00621 -0.02090 0.42543 2 O -0.47354 0.00184 -0.67243 3 O 0.47623 -0.00024 -0.67249 4 O 0.00481 0.09691 -0.02216 5 O -0.02762 0.09910 0.50999 6 O -0.00977 0.00288 -0.04699 7 O 0.01464 -0.00763 -0.05310 8 O 0.05365 0.00455 0.02731 9 O 0.00174 -0.04700 0.05636 10 O -0.02238 0.02773 0.01810 11 O -0.02796 -0.00247 0.04597 12 O 0.07353 0.15364 0.04243 13 O 0.01765 0.05068 0.09914 14 O 0.00121 -0.00191 -0.35726 15 O -0.00017 0.00825 0.43412 16 O -0.47350 -0.00234 -0.67078 17 O 0.47522 -0.00363 -0.67093 18 O -0.00931 -0.06141 -0.00006 19 O -0.01465 -0.09823 0.37796 20 O -0.04344 0.00219 -0.04605 21 O 0.04075 0.01000 -0.05851 22 O -0.03730 -0.08782 -0.07680 23 O 0.01331 -0.09607 -0.01401 24 O -0.01325 -0.00847 -0.05584 25 O -0.05196 0.00813 0.03342 26 O 0.05249 -0.02516 -0.01635 27 O 0.28338 -0.00365 -0.13973 28 O -0.00278 -0.00423 -0.34568 29 O -0.00570 0.00640 0.42100 30 O -0.47148 0.00232 -0.67209 31 O 0.47245 0.00263 -0.66946 32 O -0.01125 -0.02633 -0.06901 33 O -0.00891 -0.02054 0.45957 34 O -0.05231 -0.01424 -0.04211 35 O 0.05314 -0.00653 -0.03830 36 O 0.02269 0.08645 -0.07438 37 O -0.00964 0.04834 -0.39469 38 O -0.01810 0.01418 -0.01993 39 O -0.02341 -0.02080 0.02029 40 O 0.00841 0.03827 0.01761 41 O 0.00602 -0.18736 0.00415 42 O 0.08385 0.02626 -0.06788 43 O 0.00003 0.00359 1.50432 44 O 0.00215 -0.00438 1.49886 45 O -0.00055 -0.00078 1.51859 46 Ru -0.00135 -0.00016 1.65578 47 Ru -0.00318 0.00101 -2.45426 48 Ru 0.02210 0.01828 0.36441 49 Ru 0.00470 -0.01302 -0.29555 50 Ru -0.02076 0.01271 0.04061 51 Ru -0.00152 -0.01029 0.05874 52 Ru 0.22390 0.18517 0.09399 53 Ru -0.01754 0.03505 -0.02218 54 Ru 0.00046 -0.00025 1.65768 55 Ru -0.00513 0.00165 -2.44254 56 Ru 0.00659 -0.00179 0.32783 57 Ru 0.00256 0.03761 -0.32598 58 Ru -0.04201 0.02248 0.00710 59 Ru -0.03977 -0.02925 -0.10176 60 Ru -0.44193 0.06511 0.02727 61 Ru 0.00089 0.00018 1.65069 62 Ru 0.00066 -0.00025 -2.42818 63 Ru 0.02001 -0.00141 0.45007 64 Ru 0.01965 -0.02487 -0.32059 65 Ru -0.02333 0.00502 0.01872 66 Ru -0.02158 0.03345 -0.12846 67 O -0.27471 -0.08769 0.02982 68 O 0.02855 0.08312 0.07525 69 O 0.10498 -0.07946 -0.02440 70 Ni 0.07829 -0.13718 0.05593 71 Ni 0.03859 -0.03656 -0.00532 72 Ni -0.06350 -0.06150 0.17322 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202851 -0.000178 20.173848 ( 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 0.007074 0.022564 23.361906 ( 0.0000, 0.0000, 0.0000) 9 O 3.184425 0.006653 22.717642 ( 0.0000, 0.0000, 0.0000) 10 O 1.237652 1.557689 21.420175 ( 0.0000, 0.0000, 0.0000) 11 O 5.140574 1.569010 21.432050 ( 0.0000, 0.0000, 0.0000) 12 O -0.017380 0.100282 25.821044 ( 0.0000, 0.0000, 0.0000) 13 O 4.447834 1.534722 24.632207 ( 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 3.194047 3.109271 20.165715 ( 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 0.027947 3.144547 23.370658 ( 0.0000, 0.0000, 0.0000) 23 O 3.175779 3.130779 22.757147 ( 0.0000, 0.0000, 0.0000) 24 O 1.237898 4.650708 21.397745 ( 0.0000, 0.0000, 0.0000) 25 O 5.145615 4.652501 21.418109 ( 0.0000, 0.0000, 0.0000) 26 O 0.048726 3.102716 25.776805 ( 0.0000, 0.0000, 0.0000) 27 O 4.258640 4.644572 24.638555 ( 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 3.197802 6.213342 20.179885 ( 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 0.062828 6.176019 23.330661 ( 0.0000, 0.0000, 0.0000) 37 O 3.160652 6.207138 22.579288 ( 0.0000, 0.0000, 0.0000) 38 O 1.236309 7.779783 21.415301 ( 0.0000, 0.0000, 0.0000) 39 O 5.146340 7.768414 21.426055 ( 0.0000, 0.0000, 0.0000) 40 O 0.100676 6.139850 25.696251 ( 0.0000, 0.0000, 0.0000) 41 O 4.439894 7.752467 24.649667 ( 0.0000, 0.0000, 0.0000) 42 O 1.990992 7.718092 24.682047 ( 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 -0.009924 -0.001399 21.447527 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.177663 1.558976 21.472554 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203406 -0.128548 24.903512 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.048007 1.569384 24.742746 ( 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 -0.007359 3.113346 21.437608 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183996 4.631059 21.449139 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.287615 3.062658 24.909059 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.008436 6.211910 21.447954 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188421 7.795437 21.439933 ( 0.0000, 0.0000, 0.0000) 67 O 3.029392 3.214855 26.564682 ( 0.0000, 0.0000, 0.0000) 68 O 3.200756 0.022933 26.579300 ( 0.0000, 0.0000, 0.0000) 69 O 2.011719 1.510358 24.655507 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.015144 7.753998 24.595327 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.115011 4.711133 24.567255 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.204328 6.219379 24.445719 ( 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 11:24:59 -2.21 +inf -512.252824 3 1 +2.5753 iter: 2 11:25:57 -2.43 -2.61 -519.498776 4 1 +2.7568 iter: 3 11:26:55 -2.49 -1.70 -512.124725 3 1 +2.7202 iter: 4 11:27:52 -3.14 -2.65 -512.205581 3 1 +2.6318 iter: 5 11:28:50 -3.61 -2.80 -512.175454 3 1 +2.6800 iter: 6 11:29:47 -3.89 -3.25 -512.172902 3 1 +2.6757 iter: 7 11:30:45 -4.36 -3.49 -512.178379 2 1 +2.6738 iter: 8 11:31:42 -4.68 -3.42 -512.173547 2 1 +2.6707 iter: 9 11:32:40 -5.06 -3.55 -512.175074 2 1 +2.6716 iter: 10 11:33:38 -5.38 -3.67 -512.175567 2 1 +2.6757 iter: 11 11:34:35 -5.64 -3.79 -512.176280 2 1 +2.6681 iter: 12 11:35:33 -5.60 -3.67 -512.174775 2 1 +2.6822 iter: 13 11:36:30 -5.55 -3.59 -512.177348 2 1 +2.6841 iter: 14 11:37:27 -5.69 -3.87 -512.174631 2 1 +2.6792 iter: 15 11:38:25 -6.14 -3.87 -512.175544 2 1 +2.6793 iter: 16 11:39:23 -6.71 -4.17 -512.175330 2 1 +2.6793 iter: 17 11:40:20 -6.74 -4.10 -512.175984 2 1 +2.6766 iter: 18 11:41:18 -7.02 -4.20 -512.175908 2 1 +2.6794 iter: 19 11:42:16 -7.42 -4.39 -512.176025 2 1 +2.6797 Converged after 19 iterations. Dipole moment: (-67.523809, -51.537414, -0.391925) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.675737) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002050) 1 O ( 0.000000, 0.000000, 0.024904) 2 O ( 0.000000, 0.000000, -0.009549) 3 O ( 0.000000, 0.000000, -0.009334) 4 O ( 0.000000, 0.000000, -0.012402) 5 O ( 0.000000, 0.000000, -0.002351) 6 O ( 0.000000, 0.000000, -0.000499) 7 O ( 0.000000, 0.000000, -0.000480) 8 O ( 0.000000, 0.000000, -0.000841) 9 O ( 0.000000, 0.000000, 0.003800) 10 O ( 0.000000, 0.000000, 0.004756) 11 O ( 0.000000, 0.000000, 0.002719) 12 O ( 0.000000, 0.000000, -0.205577) 13 O ( 0.000000, 0.000000, -0.006652) 14 O ( 0.000000, 0.000000, 0.001708) 15 O ( 0.000000, 0.000000, 0.025422) 16 O ( 0.000000, 0.000000, -0.008205) 17 O ( 0.000000, 0.000000, -0.007807) 18 O ( 0.000000, 0.000000, -0.012637) 19 O ( 0.000000, 0.000000, -0.005852) 20 O ( 0.000000, 0.000000, -0.000922) 21 O ( 0.000000, 0.000000, -0.001104) 22 O ( 0.000000, 0.000000, 0.021161) 23 O ( 0.000000, 0.000000, 0.002089) 24 O ( 0.000000, 0.000000, 0.000008) 25 O ( 0.000000, 0.000000, -0.001076) 26 O ( 0.000000, 0.000000, -0.161105) 27 O ( 0.000000, 0.000000, 0.066660) 28 O ( 0.000000, 0.000000, 0.000584) 29 O ( 0.000000, 0.000000, 0.023851) 30 O ( 0.000000, 0.000000, -0.007840) 31 O ( 0.000000, 0.000000, -0.007606) 32 O ( 0.000000, 0.000000, -0.008755) 33 O ( 0.000000, 0.000000, 0.000518) 34 O ( 0.000000, 0.000000, -0.000799) 35 O ( 0.000000, 0.000000, -0.001027) 36 O ( 0.000000, 0.000000, 0.022573) 37 O ( 0.000000, 0.000000, 0.043955) 38 O ( 0.000000, 0.000000, -0.001906) 39 O ( 0.000000, 0.000000, -0.001871) 40 O ( 0.000000, 0.000000, 0.244935) 41 O ( 0.000000, 0.000000, 0.086520) 42 O ( 0.000000, 0.000000, 0.049467) 43 O ( 0.000000, 0.000000, 0.136208) 44 O ( 0.000000, 0.000000, 0.136721) 45 O ( 0.000000, 0.000000, 0.132625) 46 Ru ( 0.000000, 0.000000, -0.134568) 47 Ru ( 0.000000, 0.000000, 0.570445) 48 Ru ( 0.000000, 0.000000, -0.063761) 49 Ru ( 0.000000, 0.000000, -0.007418) 50 Ru ( 0.000000, 0.000000, 0.105804) 51 Ru ( 0.000000, 0.000000, -0.033377) 52 Ru ( 0.000000, 0.000000, -0.030599) 53 Ru ( 0.000000, 0.000000, -0.900622) 54 Ru ( 0.000000, 0.000000, -0.137104) 55 Ru ( 0.000000, 0.000000, 0.550104) 56 Ru ( 0.000000, 0.000000, -0.077365) 57 Ru ( 0.000000, 0.000000, 0.026570) 58 Ru ( 0.000000, 0.000000, 0.093355) 59 Ru ( 0.000000, 0.000000, -0.072492) 60 Ru ( 0.000000, 0.000000, -0.072810) 61 Ru ( 0.000000, 0.000000, -0.100329) 62 Ru ( 0.000000, 0.000000, 0.537832) 63 Ru ( 0.000000, 0.000000, -0.070512) 64 Ru ( 0.000000, 0.000000, 0.023300) 65 Ru ( 0.000000, 0.000000, -0.096639) 66 Ru ( 0.000000, 0.000000, -0.102149) 67 O ( 0.000000, 0.000000, -0.023985) 68 O ( 0.000000, 0.000000, -0.043625) 69 O ( 0.000000, 0.000000, -0.010851) 70 Ni ( 0.000000, 0.000000, 0.377994) 71 Ni ( 0.000000, 0.000000, 0.562838) 72 Ni ( 0.000000, 0.000000, 1.058951) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.807577 Potential: -542.825144 External: +0.000000 XC: -383.183061 Entropy (-ST): -1.636848 Local: +23.843027 -------------------------- Free energy: -512.994449 Extrapolated: -512.176025 Dipole-layer corrected work functions: 5.650440, 6.839508 eV Spin contamination: 2.947681 electrons Fermi level: -6.24497 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.44326 0.29299 -6.26504 0.18333 0 338 -6.35464 0.24988 -6.19266 0.12404 0 339 -6.33180 0.23480 -6.18915 0.12132 0 340 -6.28022 0.19574 -6.14390 0.08894 1 337 -6.38720 0.26857 -6.25754 0.17713 1 338 -6.35202 0.24823 -6.21773 0.14411 1 339 -6.26854 0.18621 -6.15709 0.09780 1 340 -6.23862 0.16137 -6.12251 0.07571 No gap Forces in eV/Ang: 0 O -0.00153 0.00640 -0.37091 1 O -0.00641 -0.02194 0.42457 2 O -0.47304 0.00186 -0.67140 3 O 0.47597 -0.00020 -0.67150 4 O 0.00367 0.07761 -0.04177 5 O -0.03489 0.09841 0.52178 6 O -0.00800 0.00360 -0.04843 7 O 0.01282 -0.00809 -0.05539 8 O 0.04023 -0.01437 0.03554 9 O 0.02866 -0.04505 0.02086 10 O -0.01919 0.02294 0.01597 11 O -0.02453 -0.02418 0.04296 12 O 0.08039 0.15625 0.03950 13 O -0.05013 0.12151 0.12284 14 O 0.00116 -0.00183 -0.35847 15 O -0.00032 0.00876 0.43524 16 O -0.47312 -0.00241 -0.66978 17 O 0.47490 -0.00368 -0.66990 18 O -0.00676 -0.05462 -0.01229 19 O -0.02256 -0.09852 0.37716 20 O -0.04272 0.00032 -0.04438 21 O 0.04038 0.00802 -0.05894 22 O -0.02949 -0.09749 -0.05872 23 O -0.02197 -0.06445 -0.02276 24 O -0.02395 -0.01068 -0.05033 25 O -0.03120 0.00151 0.01241 26 O 0.06496 -0.02206 -0.02301 27 O 0.07663 -0.04675 -0.11673 28 O -0.00326 -0.00454 -0.34676 29 O -0.00612 0.00655 0.41761 30 O -0.47105 0.00236 -0.67100 31 O 0.47228 0.00267 -0.66834 32 O -0.01662 -0.01734 -0.09681 33 O -0.01422 -0.02228 0.45941 34 O -0.05362 -0.01279 -0.03740 35 O 0.05444 -0.00421 -0.03485 36 O 0.02231 0.04364 -0.03626 37 O -0.00367 0.03776 -0.33096 38 O -0.02724 0.02658 -0.04242 39 O -0.01331 -0.00133 0.00091 40 O 0.01550 0.02639 0.01326 41 O 0.01305 -0.09071 0.01061 42 O 0.12102 0.07078 -0.07377 43 O 0.00018 0.00442 1.50634 44 O 0.00196 -0.00512 1.50104 45 O -0.00057 -0.00095 1.51967 46 Ru -0.00149 -0.00028 1.65640 47 Ru -0.00336 0.00070 -2.45140 48 Ru 0.02320 0.03024 0.35473 49 Ru 0.00665 -0.01426 -0.29090 50 Ru -0.01392 0.00959 0.03624 51 Ru -0.01409 -0.02976 0.04529 52 Ru 0.17443 -0.03726 0.04894 53 Ru -0.04924 -0.00280 -0.01116 54 Ru 0.00032 0.00003 1.65865 55 Ru -0.00499 0.00340 -2.43938 56 Ru 0.00768 -0.00935 0.32048 57 Ru 0.00416 0.03988 -0.32564 58 Ru -0.03925 0.00787 -0.01247 59 Ru -0.01460 -0.03098 -0.07667 60 Ru -0.12893 0.18315 -0.05707 61 Ru 0.00081 0.00001 1.65186 62 Ru 0.00029 -0.00152 -2.42490 63 Ru 0.02180 -0.00506 0.42753 64 Ru 0.02172 -0.02458 -0.31668 65 Ru -0.02711 0.02081 -0.00775 66 Ru -0.01685 0.04426 -0.08260 67 O -0.29304 -0.03011 0.03099 68 O 0.03632 0.07230 0.07552 69 O 0.03146 -0.03509 -0.04195 70 Ni 0.06617 -0.07631 0.05018 71 Ni 0.06066 -0.02183 0.00018 72 Ni -0.00652 -0.07461 0.30643 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203249 0.004044 20.172992 ( 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 0.009805 0.022881 23.363506 ( 0.0000, 0.0000, 0.0000) 9 O 3.184500 0.004402 22.719980 ( 0.0000, 0.0000, 0.0000) 10 O 1.236363 1.559185 21.421124 ( 0.0000, 0.0000, 0.0000) 11 O 5.138741 1.569307 21.434819 ( 0.0000, 0.0000, 0.0000) 12 O -0.014364 0.108837 25.823565 ( 0.0000, 0.0000, 0.0000) 13 O 4.449495 1.536946 24.636723 ( 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 3.193545 3.106664 20.165664 ( 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 0.027263 3.142726 23.367526 ( 0.0000, 0.0000, 0.0000) 23 O 3.175362 3.127666 22.757540 ( 0.0000, 0.0000, 0.0000) 24 O 1.236787 4.650239 21.394642 ( 0.0000, 0.0000, 0.0000) 25 O 5.143414 4.652887 21.419720 ( 0.0000, 0.0000, 0.0000) 26 O 0.053570 3.104046 25.774922 ( 0.0000, 0.0000, 0.0000) 27 O 4.266135 4.642683 24.633869 ( 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 3.197252 6.212070 20.175879 ( 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 0.066286 6.178174 23.328314 ( 0.0000, 0.0000, 0.0000) 37 O 3.159253 6.209535 22.563584 ( 0.0000, 0.0000, 0.0000) 38 O 1.234943 7.780605 21.414149 ( 0.0000, 0.0000, 0.0000) 39 O 5.145279 7.767240 21.427369 ( 0.0000, 0.0000, 0.0000) 40 O 0.104998 6.138725 25.696780 ( 0.0000, 0.0000, 0.0000) 41 O 4.441623 7.745463 24.652201 ( 0.0000, 0.0000, 0.0000) 42 O 1.995933 7.719111 24.682166 ( 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 -0.011189 -0.000729 21.449590 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.176770 1.558560 21.475551 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213420 -0.124191 24.908366 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.048690 1.571148 24.741650 ( 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 -0.009477 3.114323 21.437664 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.181810 4.628332 21.444046 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.272366 3.063775 24.910884 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.009794 6.212006 21.448662 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.187116 7.798046 21.433338 ( 0.0000, 0.0000, 0.0000) 67 O 3.009527 3.214194 26.567368 ( 0.0000, 0.0000, 0.0000) 68 O 3.202426 0.029246 26.584769 ( 0.0000, 0.0000, 0.0000) 69 O 2.017390 1.505233 24.653716 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.019514 7.748769 24.598729 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.116476 4.710045 24.566611 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.201355 6.216032 24.436967 ( 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 11:44:28 -2.17 +inf -512.945525 3 1 +2.5896 iter: 2 11:45:26 -1.53 -2.14 -597.535747 37 1 +2.0368 iter: 3 11:46:23 -1.65 -1.24 -512.494997 37 1 +1.7975 iter: 4 11:47:21 -2.41 -2.26 -512.203072 3 1 +2.5225 iter: 5 11:48:19 -2.92 -2.74 -512.300342 3 1 +2.4899 iter: 6 11:49:18 -3.42 -2.60 -512.236020 3 1 +2.6198 iter: 7 11:50:17 -3.58 -2.86 -512.201192 3 1 +2.6675 iter: 8 11:51:16 -3.81 -3.19 -512.218481 3 1 +2.6718 iter: 9 11:52:16 -4.20 -2.80 -512.201599 3 1 +2.6864 iter: 10 11:53:15 -5.05 -3.37 -512.195734 3 1 +2.6816 iter: 11 11:54:15 -5.29 -3.46 -512.197329 3 1 +2.7016 iter: 12 11:55:14 -5.44 -3.50 -512.200994 3 1 +2.6827 iter: 13 11:56:14 -5.47 -3.30 -512.199264 2 1 +2.6897 iter: 14 11:57:13 -5.24 -3.45 -512.193957 3 1 +2.6916 iter: 15 11:58:13 -5.33 -3.78 -512.193418 2 1 +2.6909 iter: 16 11:59:12 -5.65 -3.53 -512.195063 2 1 +2.6953 iter: 17 12:00:12 -5.87 -3.89 -512.194672 2 1 +2.6929 iter: 18 12:01:10 -5.93 -4.01 -512.195784 2 1 +2.6978 iter: 19 12:02:10 -6.15 -3.97 -512.194832 2 1 +2.6963 iter: 20 12:03:09 -6.35 -4.09 -512.194604 2 1 +2.7013 iter: 21 12:04:08 -6.68 -4.03 -512.195159 2 1 +2.7001 iter: 22 12:05:07 -6.96 -4.26 -512.194525 2 1 +2.7007 iter: 23 12:06:06 -6.90 -4.06 -512.195317 2 1 +2.7037 iter: 24 12:07:05 -7.20 -4.33 -512.195186 2 1 +2.7043 iter: 25 12:08:05 -7.37 -4.36 -512.195263 2 1 +2.7051 iter: 26 12:09:04 -7.45 -4.38 -512.195323 2 1 +2.7049 Converged after 26 iterations. Dipole moment: (-68.154332, -52.753410, -0.392749) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.696806) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002088) 1 O ( 0.000000, 0.000000, 0.024834) 2 O ( 0.000000, 0.000000, -0.009646) 3 O ( 0.000000, 0.000000, -0.009415) 4 O ( 0.000000, 0.000000, -0.012626) 5 O ( 0.000000, 0.000000, -0.002327) 6 O ( 0.000000, 0.000000, -0.000489) 7 O ( 0.000000, 0.000000, -0.000458) 8 O ( 0.000000, 0.000000, -0.000077) 9 O ( 0.000000, 0.000000, 0.003814) 10 O ( 0.000000, 0.000000, 0.004868) 11 O ( 0.000000, 0.000000, 0.002639) 12 O ( 0.000000, 0.000000, -0.209114) 13 O ( 0.000000, 0.000000, -0.006781) 14 O ( 0.000000, 0.000000, 0.001631) 15 O ( 0.000000, 0.000000, 0.025326) 16 O ( 0.000000, 0.000000, -0.008245) 17 O ( 0.000000, 0.000000, -0.007853) 18 O ( 0.000000, 0.000000, -0.012756) 19 O ( 0.000000, 0.000000, -0.005956) 20 O ( 0.000000, 0.000000, -0.000871) 21 O ( 0.000000, 0.000000, -0.001059) 22 O ( 0.000000, 0.000000, 0.021526) 23 O ( 0.000000, 0.000000, 0.002226) 24 O ( 0.000000, 0.000000, 0.000113) 25 O ( 0.000000, 0.000000, -0.001106) 26 O ( 0.000000, 0.000000, -0.157783) 27 O ( 0.000000, 0.000000, 0.066955) 28 O ( 0.000000, 0.000000, 0.000610) 29 O ( 0.000000, 0.000000, 0.023889) 30 O ( 0.000000, 0.000000, -0.007864) 31 O ( 0.000000, 0.000000, -0.007640) 32 O ( 0.000000, 0.000000, -0.008759) 33 O ( 0.000000, 0.000000, 0.000740) 34 O ( 0.000000, 0.000000, -0.000775) 35 O ( 0.000000, 0.000000, -0.000983) 36 O ( 0.000000, 0.000000, 0.023024) 37 O ( 0.000000, 0.000000, 0.042515) 38 O ( 0.000000, 0.000000, -0.001825) 39 O ( 0.000000, 0.000000, -0.001850) 40 O ( 0.000000, 0.000000, 0.245651) 41 O ( 0.000000, 0.000000, 0.085274) 42 O ( 0.000000, 0.000000, 0.050469) 43 O ( 0.000000, 0.000000, 0.136637) 44 O ( 0.000000, 0.000000, 0.137000) 45 O ( 0.000000, 0.000000, 0.133093) 46 Ru ( 0.000000, 0.000000, -0.135196) 47 Ru ( 0.000000, 0.000000, 0.570533) 48 Ru ( 0.000000, 0.000000, -0.062770) 49 Ru ( 0.000000, 0.000000, -0.008330) 50 Ru ( 0.000000, 0.000000, 0.108065) 51 Ru ( 0.000000, 0.000000, -0.035497) 52 Ru ( 0.000000, 0.000000, -0.030564) 53 Ru ( 0.000000, 0.000000, -0.898126) 54 Ru ( 0.000000, 0.000000, -0.137986) 55 Ru ( 0.000000, 0.000000, 0.551658) 56 Ru ( 0.000000, 0.000000, -0.075989) 57 Ru ( 0.000000, 0.000000, 0.026225) 58 Ru ( 0.000000, 0.000000, 0.094683) 59 Ru ( 0.000000, 0.000000, -0.074780) 60 Ru ( 0.000000, 0.000000, -0.072862) 61 Ru ( 0.000000, 0.000000, -0.100486) 62 Ru ( 0.000000, 0.000000, 0.539621) 63 Ru ( 0.000000, 0.000000, -0.069987) 64 Ru ( 0.000000, 0.000000, 0.024482) 65 Ru ( 0.000000, 0.000000, -0.100370) 66 Ru ( 0.000000, 0.000000, -0.107481) 67 O ( 0.000000, 0.000000, -0.023994) 68 O ( 0.000000, 0.000000, -0.044144) 69 O ( 0.000000, 0.000000, -0.010211) 70 Ni ( 0.000000, 0.000000, 0.396640) 71 Ni ( 0.000000, 0.000000, 0.568430) 72 Ni ( 0.000000, 0.000000, 1.053575) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.816130 Potential: -542.008582 External: +0.000000 XC: -383.037894 Entropy (-ST): -1.633984 Local: +23.852015 -------------------------- Free energy: -513.012315 Extrapolated: -512.195323 Dipole-layer corrected work functions: 5.650183, 6.841749 eV Spin contamination: 2.955428 electrons Fermi level: -6.24597 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.44365 0.29278 -6.26322 0.18101 0 338 -6.35666 0.25052 -6.19419 0.12446 0 339 -6.33186 0.23415 -6.19000 0.12121 0 340 -6.28619 0.19974 -6.14434 0.08858 1 337 -6.38885 0.26891 -6.25782 0.17653 1 338 -6.35561 0.24986 -6.21831 0.14376 1 339 -6.26935 0.18606 -6.15831 0.09797 1 340 -6.24194 0.16331 -6.12265 0.07521 No gap Forces in eV/Ang: 0 O -0.00215 0.00606 -0.36577 1 O -0.00683 -0.02369 0.42308 2 O -0.47328 0.00181 -0.67171 3 O 0.47649 -0.00018 -0.67191 4 O -0.00612 0.04704 -0.05779 5 O -0.04213 0.09914 0.53477 6 O -0.00490 0.00460 -0.05288 7 O 0.00930 -0.00786 -0.06036 8 O 0.01846 -0.03499 0.03604 9 O 0.05235 -0.03498 -0.01673 10 O -0.01404 0.01012 0.01327 11 O -0.02410 -0.03750 0.04088 12 O 0.04006 0.10676 0.04569 13 O -0.08853 0.17547 0.13515 14 O 0.00117 -0.00169 -0.35448 15 O -0.00028 0.01031 0.43565 16 O -0.47347 -0.00245 -0.67020 17 O 0.47533 -0.00366 -0.67025 18 O -0.00219 -0.04580 -0.02150 19 O -0.03087 -0.10040 0.37512 20 O -0.04253 -0.00283 -0.04271 21 O 0.03979 0.00420 -0.05895 22 O -0.01508 -0.06978 -0.02083 23 O -0.05350 -0.02092 -0.03760 24 O -0.02949 -0.00810 -0.03729 25 O -0.00671 -0.00296 -0.01139 26 O 0.06224 -0.01871 -0.01777 27 O -0.15497 -0.08249 -0.06586 28 O -0.00366 -0.00458 -0.34237 29 O -0.00622 0.00673 0.41323 30 O -0.47147 0.00242 -0.67131 31 O 0.47295 0.00272 -0.66862 32 O -0.02209 -0.00749 -0.10890 33 O -0.02021 -0.02347 0.45528 34 O -0.05480 -0.01030 -0.03356 35 O 0.05541 -0.00071 -0.03242 36 O 0.02344 -0.02896 0.00121 37 O -0.00285 0.00681 -0.11573 38 O -0.02969 0.02993 -0.05714 39 O -0.00552 0.02135 -0.01906 40 O 0.03105 0.00080 0.01154 41 O 0.03553 0.00694 0.02171 42 O 0.14357 0.08675 -0.05826 43 O 0.00037 0.00551 1.50626 44 O 0.00175 -0.00611 1.50126 45 O -0.00060 -0.00110 1.51855 46 Ru -0.00167 -0.00054 1.66276 47 Ru -0.00351 0.00022 -2.45227 48 Ru 0.02455 0.04735 0.33466 49 Ru 0.00939 -0.01715 -0.28821 50 Ru -0.00351 0.00984 0.03256 51 Ru -0.02945 -0.03860 0.03515 52 Ru 0.08783 -0.17523 0.05999 53 Ru -0.05103 -0.01713 -0.00465 54 Ru 0.00005 0.00033 1.66527 55 Ru -0.00505 0.00557 -2.43982 56 Ru 0.00750 -0.02061 0.30870 57 Ru 0.00749 0.04288 -0.32832 58 Ru -0.03506 -0.00832 -0.02661 59 Ru 0.00388 -0.00561 -0.05416 60 Ru 0.14375 0.20881 -0.03714 61 Ru 0.00063 -0.00003 1.65863 62 Ru 0.00002 -0.00320 -2.42581 63 Ru 0.02203 -0.01053 0.39402 64 Ru 0.02455 -0.02340 -0.31628 65 Ru -0.02710 0.02924 -0.02420 66 Ru -0.01586 0.02601 -0.02884 67 O -0.21768 -0.03818 -0.06591 68 O 0.04574 0.03829 0.02858 69 O -0.08148 0.02095 -0.05089 70 Ni 0.05467 -0.01165 0.03828 71 Ni 0.07572 -0.01554 -0.00772 72 Ni 0.05108 -0.06742 0.24732 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203253 0.006929 20.171516 ( 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 0.011319 0.022346 23.364879 ( 0.0000, 0.0000, 0.0000) 9 O 3.185592 0.002704 22.720962 ( 0.0000, 0.0000, 0.0000) 10 O 1.235551 1.559988 21.421781 ( 0.0000, 0.0000, 0.0000) 11 O 5.137474 1.568630 21.436737 ( 0.0000, 0.0000, 0.0000) 12 O -0.012287 0.114424 25.825584 ( 0.0000, 0.0000, 0.0000) 13 O 4.448635 1.541186 24.641518 ( 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 3.193302 3.104520 20.165307 ( 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 0.026306 3.140140 23.365549 ( 0.0000, 0.0000, 0.0000) 23 O 3.174448 3.125532 22.756587 ( 0.0000, 0.0000, 0.0000) 24 O 1.235822 4.649888 21.392609 ( 0.0000, 0.0000, 0.0000) 25 O 5.142284 4.653011 21.420193 ( 0.0000, 0.0000, 0.0000) 26 O 0.056323 3.103703 25.774035 ( 0.0000, 0.0000, 0.0000) 27 O 4.269074 4.641110 24.629735 ( 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 3.196605 6.211363 20.172023 ( 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 0.067648 6.179042 23.326865 ( 0.0000, 0.0000, 0.0000) 37 O 3.158899 6.210887 22.555551 ( 0.0000, 0.0000, 0.0000) 38 O 1.233868 7.781522 21.412578 ( 0.0000, 0.0000, 0.0000) 39 O 5.144671 7.767197 21.427535 ( 0.0000, 0.0000, 0.0000) 40 O 0.106567 6.138948 25.697387 ( 0.0000, 0.0000, 0.0000) 41 O 4.443033 7.741850 24.653035 ( 0.0000, 0.0000, 0.0000) 42 O 2.000602 7.721094 24.680132 ( 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 -0.011778 -0.000230 21.451042 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.175994 1.557710 21.477470 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219403 -0.123359 24.911413 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.047854 1.571724 24.740975 ( 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 -0.011011 3.114594 21.437275 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.180832 4.627126 21.440350 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.265850 3.067960 24.911061 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.010820 6.212486 21.448663 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.186252 7.799505 21.429438 ( 0.0000, 0.0000, 0.0000) 67 O 2.997982 3.212407 26.566957 ( 0.0000, 0.0000, 0.0000) 68 O 3.204045 0.032233 26.587511 ( 0.0000, 0.0000, 0.0000) 69 O 2.018448 1.503494 24.652078 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.022436 7.745728 24.600857 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.114721 4.709103 24.566087 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.200440 6.213197 24.441228 ( 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 12:11:18 -2.68 +inf -512.217472 3 1 +2.7669 iter: 2 12:12:18 -3.28 -3.15 -512.592483 3 1 +2.7205 iter: 3 12:13:17 -3.50 -2.27 -512.228498 3 1 +2.6829 iter: 4 12:14:17 -4.11 -2.95 -512.211339 3 1 +2.7261 iter: 5 12:15:16 -4.69 -3.49 -512.206364 3 1 +2.7247 iter: 6 12:16:15 -5.22 -3.65 -512.208869 3 1 +2.7405 iter: 7 12:17:15 -5.44 -3.62 -512.208280 2 1 +2.7354 iter: 8 12:18:14 -5.44 -3.69 -512.205957 2 1 +2.7382 iter: 9 12:19:13 -5.88 -3.71 -512.206495 2 1 +2.7315 iter: 10 12:20:13 -6.08 -3.89 -512.205422 2 1 +2.7344 iter: 11 12:21:12 -5.93 -3.55 -512.208018 2 1 +2.7410 iter: 12 12:22:11 -5.70 -3.84 -512.206859 2 1 +2.7392 iter: 13 12:23:10 -6.04 -3.98 -512.207836 2 1 +2.7457 iter: 14 12:24:10 -5.95 -3.94 -512.207098 2 1 +2.7426 iter: 15 12:25:09 -6.41 -4.08 -512.206383 2 1 +2.7442 iter: 16 12:26:08 -6.57 -4.15 -512.207052 2 1 +2.7430 iter: 17 12:27:08 -6.71 -4.22 -512.206693 2 1 +2.7443 iter: 18 12:28:07 -7.14 -4.43 -512.206656 2 1 +2.7450 iter: 19 12:29:06 -7.50 -4.49 -512.206673 2 1 +2.7455 Converged after 19 iterations. Dipole moment: (-68.465314, -53.256656, -0.391790) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.735884) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002114) 1 O ( 0.000000, 0.000000, 0.024884) 2 O ( 0.000000, 0.000000, -0.009853) 3 O ( 0.000000, 0.000000, -0.009610) 4 O ( 0.000000, 0.000000, -0.012761) 5 O ( 0.000000, 0.000000, -0.002322) 6 O ( 0.000000, 0.000000, -0.000486) 7 O ( 0.000000, 0.000000, -0.000465) 8 O ( 0.000000, 0.000000, 0.000469) 9 O ( 0.000000, 0.000000, 0.003937) 10 O ( 0.000000, 0.000000, 0.004916) 11 O ( 0.000000, 0.000000, 0.002654) 12 O ( 0.000000, 0.000000, -0.211143) 13 O ( 0.000000, 0.000000, -0.006778) 14 O ( 0.000000, 0.000000, 0.001562) 15 O ( 0.000000, 0.000000, 0.025340) 16 O ( 0.000000, 0.000000, -0.008403) 17 O ( 0.000000, 0.000000, -0.008010) 18 O ( 0.000000, 0.000000, -0.012702) 19 O ( 0.000000, 0.000000, -0.006071) 20 O ( 0.000000, 0.000000, -0.000851) 21 O ( 0.000000, 0.000000, -0.001045) 22 O ( 0.000000, 0.000000, 0.021881) 23 O ( 0.000000, 0.000000, 0.002534) 24 O ( 0.000000, 0.000000, 0.000208) 25 O ( 0.000000, 0.000000, -0.001131) 26 O ( 0.000000, 0.000000, -0.155488) 27 O ( 0.000000, 0.000000, 0.066790) 28 O ( 0.000000, 0.000000, 0.000613) 29 O ( 0.000000, 0.000000, 0.024021) 30 O ( 0.000000, 0.000000, -0.008002) 31 O ( 0.000000, 0.000000, -0.007786) 32 O ( 0.000000, 0.000000, -0.008787) 33 O ( 0.000000, 0.000000, 0.000828) 34 O ( 0.000000, 0.000000, -0.000758) 35 O ( 0.000000, 0.000000, -0.000965) 36 O ( 0.000000, 0.000000, 0.024042) 37 O ( 0.000000, 0.000000, 0.042345) 38 O ( 0.000000, 0.000000, -0.001775) 39 O ( 0.000000, 0.000000, -0.001826) 40 O ( 0.000000, 0.000000, 0.247590) 41 O ( 0.000000, 0.000000, 0.085086) 42 O ( 0.000000, 0.000000, 0.051710) 43 O ( 0.000000, 0.000000, 0.137972) 44 O ( 0.000000, 0.000000, 0.138185) 45 O ( 0.000000, 0.000000, 0.134414) 46 Ru ( 0.000000, 0.000000, -0.137674) 47 Ru ( 0.000000, 0.000000, 0.574617) 48 Ru ( 0.000000, 0.000000, -0.062957) 49 Ru ( 0.000000, 0.000000, -0.008775) 50 Ru ( 0.000000, 0.000000, 0.109732) 51 Ru ( 0.000000, 0.000000, -0.037250) 52 Ru ( 0.000000, 0.000000, -0.030742) 53 Ru ( 0.000000, 0.000000, -0.898407) 54 Ru ( 0.000000, 0.000000, -0.140796) 55 Ru ( 0.000000, 0.000000, 0.556611) 56 Ru ( 0.000000, 0.000000, -0.076085) 57 Ru ( 0.000000, 0.000000, 0.026161) 58 Ru ( 0.000000, 0.000000, 0.095236) 59 Ru ( 0.000000, 0.000000, -0.074350) 60 Ru ( 0.000000, 0.000000, -0.073957) 61 Ru ( 0.000000, 0.000000, -0.102196) 62 Ru ( 0.000000, 0.000000, 0.545051) 63 Ru ( 0.000000, 0.000000, -0.070256) 64 Ru ( 0.000000, 0.000000, 0.025489) 65 Ru ( 0.000000, 0.000000, -0.103162) 66 Ru ( 0.000000, 0.000000, -0.109625) 67 O ( 0.000000, 0.000000, -0.024349) 68 O ( 0.000000, 0.000000, -0.045144) 69 O ( 0.000000, 0.000000, -0.010150) 70 Ni ( 0.000000, 0.000000, 0.416067) 71 Ni ( 0.000000, 0.000000, 0.574867) 72 Ni ( 0.000000, 0.000000, 1.057075) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.725895 Potential: -541.963631 External: +0.000000 XC: -383.007393 Entropy (-ST): -1.630845 Local: +23.853879 -------------------------- Free energy: -513.022095 Extrapolated: -512.206673 Dipole-layer corrected work functions: 5.650441, 6.839098 eV Spin contamination: 2.971370 electrons Fermi level: -6.24477 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.44274 0.29288 -6.25969 0.17908 0 338 -6.35683 0.25137 -6.19291 0.12440 0 339 -6.33166 0.23484 -6.18821 0.12075 0 340 -6.28863 0.20264 -6.14234 0.08806 1 337 -6.38853 0.26936 -6.25571 0.17577 1 338 -6.35611 0.25092 -6.21607 0.14291 1 339 -6.26841 0.18628 -6.15657 0.09759 1 340 -6.24294 0.16514 -6.12057 0.07469 No gap Forces in eV/Ang: 0 O -0.00269 0.00611 -0.36990 1 O -0.00708 -0.02467 0.42157 2 O -0.47389 0.00178 -0.67138 3 O 0.47722 -0.00013 -0.67168 4 O -0.01506 0.02150 -0.04990 5 O -0.04671 0.10221 0.53927 6 O -0.00117 0.00575 -0.05948 7 O 0.00566 -0.00689 -0.06755 8 O 0.00042 -0.03478 0.03070 9 O 0.05836 -0.02301 -0.03830 10 O -0.01423 0.00034 0.00878 11 O -0.03088 -0.03580 0.03950 12 O 0.01233 0.07957 0.04795 13 O -0.06523 0.12917 0.12956 14 O 0.00085 -0.00144 -0.35873 15 O -0.00019 0.01174 0.43480 16 O -0.47419 -0.00254 -0.66996 17 O 0.47614 -0.00372 -0.66996 18 O 0.00126 -0.03202 -0.01597 19 O -0.03859 -0.10334 0.37181 20 O -0.04141 -0.00607 -0.04452 21 O 0.03854 0.00026 -0.06330 22 O -0.00488 -0.03254 -0.00576 23 O -0.07240 -0.00291 -0.05244 24 O -0.02739 -0.00913 -0.03193 25 O 0.00069 -0.00591 -0.02291 26 O 0.05880 0.00891 -0.01939 27 O -0.16538 -0.08577 -0.04767 28 O -0.00396 -0.00439 -0.34643 29 O -0.00608 0.00669 0.40883 30 O -0.47228 0.00255 -0.67103 31 O 0.47388 0.00280 -0.66832 32 O -0.02334 0.00419 -0.11133 33 O -0.02570 -0.02216 0.45100 34 O -0.05419 -0.00816 -0.03403 35 O 0.05489 0.00220 -0.03463 36 O 0.02899 -0.04886 0.01821 37 O 0.00095 -0.02935 0.04833 38 O -0.02391 0.02711 -0.06043 39 O -0.00521 0.03016 -0.02881 40 O 0.04237 -0.01015 -0.00687 41 O 0.07145 0.03939 0.03450 42 O 0.12764 0.05564 -0.03316 43 O 0.00049 0.00641 1.50834 44 O 0.00171 -0.00682 1.50338 45 O -0.00063 -0.00118 1.52018 46 Ru -0.00179 -0.00077 1.65798 47 Ru -0.00361 -0.00006 -2.45273 48 Ru 0.02578 0.05685 0.31796 49 Ru 0.01062 -0.01998 -0.28577 50 Ru -0.00239 0.00734 0.02311 51 Ru -0.03260 -0.03771 0.01501 52 Ru 0.00306 -0.16885 0.03126 53 Ru -0.03710 -0.02682 0.01349 54 Ru -0.00010 0.00056 1.66045 55 Ru -0.00528 0.00664 -2.43998 56 Ru 0.00792 -0.02931 0.30130 57 Ru 0.00963 0.04415 -0.33132 58 Ru -0.02400 -0.01693 -0.02615 59 Ru 0.00604 0.01983 -0.01992 60 Ru 0.22092 0.14609 -0.06583 61 Ru 0.00049 0.00001 1.65375 62 Ru -0.00010 -0.00414 -2.42691 63 Ru 0.02182 -0.01236 0.36364 64 Ru 0.02598 -0.02175 -0.31559 65 Ru -0.02047 0.02140 -0.01990 66 Ru -0.01402 0.00281 0.01282 67 O -0.21887 0.00852 -0.05600 68 O 0.05187 0.01578 0.02487 69 O -0.07284 0.03758 -0.05321 70 Ni 0.05238 0.01496 0.03338 71 Ni 0.07567 -0.00811 -0.00509 72 Ni 0.06034 -0.04771 0.12343 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202873 0.011192 20.168669 ( 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 0.013294 0.021016 23.367333 ( 0.0000, 0.0000, 0.0000) 9 O 3.188239 -0.000011 22.721548 ( 0.0000, 0.0000, 0.0000) 10 O 1.234105 1.561033 21.422831 ( 0.0000, 0.0000, 0.0000) 11 O 5.134966 1.567083 21.440204 ( 0.0000, 0.0000, 0.0000) 12 O -0.009474 0.123592 25.829420 ( 0.0000, 0.0000, 0.0000) 13 O 4.446859 1.548719 24.650609 ( 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 3.193016 3.101008 20.164621 ( 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 0.024905 3.136329 23.362729 ( 0.0000, 0.0000, 0.0000) 23 O 3.171675 3.122559 22.754041 ( 0.0000, 0.0000, 0.0000) 24 O 1.233992 4.649204 21.389150 ( 0.0000, 0.0000, 0.0000) 25 O 5.140717 4.653063 21.420358 ( 0.0000, 0.0000, 0.0000) 26 O 0.061230 3.103774 25.772364 ( 0.0000, 0.0000, 0.0000) 27 O 4.271116 4.637488 24.623041 ( 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 3.195259 6.210554 20.164469 ( 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 0.070171 6.179320 23.325221 ( 0.0000, 0.0000, 0.0000) 37 O 3.158465 6.211884 22.547179 ( 0.0000, 0.0000, 0.0000) 38 O 1.231984 7.783263 21.409245 ( 0.0000, 0.0000, 0.0000) 39 O 5.143677 7.767747 21.427186 ( 0.0000, 0.0000, 0.0000) 40 O 0.109714 6.139021 25.697892 ( 0.0000, 0.0000, 0.0000) 41 O 4.446912 7.737475 24.654982 ( 0.0000, 0.0000, 0.0000) 42 O 2.009245 7.724377 24.676924 ( 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 -0.012691 0.000599 21.453412 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.174283 1.555901 21.480254 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.227011 -0.124257 24.916015 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.046317 1.572077 24.740454 ( 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 -0.013493 3.114597 21.436316 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.179455 4.626044 21.434968 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.260363 3.075237 24.909953 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.012558 6.213369 21.448468 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184757 7.801321 21.424353 ( 0.0000, 0.0000, 0.0000) 67 O 2.977370 3.210523 26.565566 ( 0.0000, 0.0000, 0.0000) 68 O 3.207380 0.036571 26.591934 ( 0.0000, 0.0000, 0.0000) 69 O 2.019101 1.501727 24.648769 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.027608 7.741750 24.604495 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.110893 4.707679 24.565224 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.200024 6.208533 24.447412 ( 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 12:31:20 -2.35 +inf -512.278444 3 1 +2.7640 iter: 2 12:32:19 -2.48 -2.65 -519.925555 3 1 +2.7597 iter: 3 12:33:18 -2.52 -1.69 -512.141261 3 1 +2.6698 iter: 4 12:34:18 -3.21 -2.84 -512.203098 3 1 +2.7333 iter: 5 12:35:17 -3.55 -3.07 -512.213287 3 1 +2.7987 iter: 6 12:36:16 -3.92 -3.33 -512.218140 3 1 +2.7766 iter: 7 12:37:15 -4.43 -3.37 -512.218027 3 1 +2.7857 iter: 8 12:38:15 -4.80 -3.57 -512.217223 2 1 +2.7883 iter: 9 12:39:14 -5.05 -3.57 -512.222807 3 1 +2.7996 iter: 10 12:40:14 -5.45 -3.43 -512.219015 2 1 +2.7961 iter: 11 12:41:13 -5.89 -3.68 -512.219969 2 1 +2.7978 iter: 12 12:42:12 -5.57 -3.62 -512.218164 2 1 +2.8124 iter: 13 12:43:12 -5.53 -3.57 -512.217773 3 1 +2.7995 iter: 14 12:44:11 -6.19 -3.99 -512.218372 2 1 +2.7992 iter: 15 12:45:10 -6.48 -4.04 -512.217870 2 1 +2.7997 iter: 16 12:46:09 -6.41 -3.99 -512.219775 2 1 +2.8053 iter: 17 12:47:08 -6.03 -3.85 -512.217914 2 1 +2.8058 iter: 18 12:48:07 -6.21 -4.05 -512.218277 2 1 +2.8069 iter: 19 12:49:06 -6.68 -4.31 -512.218317 2 1 +2.8094 iter: 20 12:50:05 -7.04 -4.28 -512.218424 2 1 +2.8103 iter: 21 12:51:05 -7.45 -4.46 -512.218775 2 1 +2.8130 Converged after 21 iterations. Dipole moment: (-68.973455, -53.798823, -0.390348) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.797636) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002154) 1 O ( 0.000000, 0.000000, 0.025078) 2 O ( 0.000000, 0.000000, -0.009873) 3 O ( 0.000000, 0.000000, -0.009617) 4 O ( 0.000000, 0.000000, -0.012877) 5 O ( 0.000000, 0.000000, -0.002289) 6 O ( 0.000000, 0.000000, -0.000463) 7 O ( 0.000000, 0.000000, -0.000462) 8 O ( 0.000000, 0.000000, 0.001094) 9 O ( 0.000000, 0.000000, 0.003966) 10 O ( 0.000000, 0.000000, 0.004852) 11 O ( 0.000000, 0.000000, 0.002728) 12 O ( 0.000000, 0.000000, -0.210358) 13 O ( 0.000000, 0.000000, -0.006452) 14 O ( 0.000000, 0.000000, 0.001474) 15 O ( 0.000000, 0.000000, 0.025446) 16 O ( 0.000000, 0.000000, -0.008386) 17 O ( 0.000000, 0.000000, -0.007995) 18 O ( 0.000000, 0.000000, -0.012440) 19 O ( 0.000000, 0.000000, -0.006235) 20 O ( 0.000000, 0.000000, -0.000793) 21 O ( 0.000000, 0.000000, -0.001014) 22 O ( 0.000000, 0.000000, 0.022110) 23 O ( 0.000000, 0.000000, 0.003002) 24 O ( 0.000000, 0.000000, 0.000372) 25 O ( 0.000000, 0.000000, -0.001085) 26 O ( 0.000000, 0.000000, -0.148926) 27 O ( 0.000000, 0.000000, 0.064832) 28 O ( 0.000000, 0.000000, 0.000627) 29 O ( 0.000000, 0.000000, 0.024320) 30 O ( 0.000000, 0.000000, -0.007960) 31 O ( 0.000000, 0.000000, -0.007759) 32 O ( 0.000000, 0.000000, -0.008690) 33 O ( 0.000000, 0.000000, 0.000893) 34 O ( 0.000000, 0.000000, -0.000711) 35 O ( 0.000000, 0.000000, -0.000920) 36 O ( 0.000000, 0.000000, 0.025595) 37 O ( 0.000000, 0.000000, 0.042101) 38 O ( 0.000000, 0.000000, -0.001685) 39 O ( 0.000000, 0.000000, -0.001740) 40 O ( 0.000000, 0.000000, 0.249744) 41 O ( 0.000000, 0.000000, 0.084693) 42 O ( 0.000000, 0.000000, 0.052823) 43 O ( 0.000000, 0.000000, 0.137421) 44 O ( 0.000000, 0.000000, 0.137413) 45 O ( 0.000000, 0.000000, 0.133933) 46 Ru ( 0.000000, 0.000000, -0.137788) 47 Ru ( 0.000000, 0.000000, 0.572346) 48 Ru ( 0.000000, 0.000000, -0.062109) 49 Ru ( 0.000000, 0.000000, -0.008666) 50 Ru ( 0.000000, 0.000000, 0.110429) 51 Ru ( 0.000000, 0.000000, -0.039857) 52 Ru ( 0.000000, 0.000000, -0.029962) 53 Ru ( 0.000000, 0.000000, -0.888114) 54 Ru ( 0.000000, 0.000000, -0.141330) 55 Ru ( 0.000000, 0.000000, 0.555829) 56 Ru ( 0.000000, 0.000000, -0.075367) 57 Ru ( 0.000000, 0.000000, 0.025840) 58 Ru ( 0.000000, 0.000000, 0.093784) 59 Ru ( 0.000000, 0.000000, -0.071813) 60 Ru ( 0.000000, 0.000000, -0.072840) 61 Ru ( 0.000000, 0.000000, -0.102164) 62 Ru ( 0.000000, 0.000000, 0.545236) 63 Ru ( 0.000000, 0.000000, -0.069140) 64 Ru ( 0.000000, 0.000000, 0.026262) 65 Ru ( 0.000000, 0.000000, -0.105675) 66 Ru ( 0.000000, 0.000000, -0.110655) 67 O ( 0.000000, 0.000000, -0.023584) 68 O ( 0.000000, 0.000000, -0.045171) 69 O ( 0.000000, 0.000000, -0.010341) 70 Ni ( 0.000000, 0.000000, 0.444604) 71 Ni ( 0.000000, 0.000000, 0.580767) 72 Ni ( 0.000000, 0.000000, 1.060044) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.531705 Potential: -541.842890 External: +0.000000 XC: -382.957937 Entropy (-ST): -1.629582 Local: +23.865137 -------------------------- Free energy: -513.033566 Extrapolated: -512.218775 Dipole-layer corrected work functions: 5.650897, 6.835179 eV Spin contamination: 2.950104 electrons Fermi level: -6.24304 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.44139 0.29302 -6.25451 0.17622 0 338 -6.35726 0.25270 -6.19039 0.12378 0 339 -6.33122 0.23573 -6.18470 0.11939 0 340 -6.29176 0.20649 -6.13944 0.08731 1 337 -6.38795 0.26995 -6.25207 0.17419 1 338 -6.35716 0.25263 -6.21271 0.14159 1 339 -6.26692 0.18647 -6.15343 0.09662 1 340 -6.24440 0.16780 -6.11805 0.07424 No gap Forces in eV/Ang: 0 O -0.00339 0.00583 -0.37015 1 O -0.00739 -0.02597 0.41795 2 O -0.47309 0.00178 -0.67228 3 O 0.47664 -0.00002 -0.67271 4 O -0.02812 -0.01699 -0.02202 5 O -0.05329 0.10836 0.54644 6 O 0.00349 0.00711 -0.06782 7 O 0.00071 -0.00495 -0.07631 8 O -0.02411 -0.03593 0.01841 9 O 0.05033 -0.00394 -0.04701 10 O -0.01639 -0.01519 0.00804 11 O -0.02912 -0.02824 0.03808 12 O 0.01586 0.03241 0.06180 13 O -0.02421 0.11042 0.13271 14 O 0.00077 -0.00103 -0.35918 15 O -0.00011 0.01405 0.43136 16 O -0.47355 -0.00258 -0.67103 17 O 0.47565 -0.00367 -0.67094 18 O 0.00330 -0.01259 0.00285 19 O -0.04864 -0.10920 0.36322 20 O -0.04052 -0.01112 -0.04538 21 O 0.03647 -0.00636 -0.06729 22 O 0.00140 0.00660 0.02363 23 O -0.08258 0.02404 -0.07483 24 O -0.01973 -0.00483 -0.02486 25 O 0.00270 -0.00299 -0.03318 26 O 0.03898 0.03418 -0.01857 27 O -0.15330 -0.06531 -0.02297 28 O -0.00430 -0.00355 -0.34633 29 O -0.00565 0.00658 0.39969 30 O -0.47181 0.00259 -0.67212 31 O 0.47355 0.00278 -0.66932 32 O -0.01349 0.03133 -0.01061 33 O -0.03396 -0.01977 0.44379 34 O -0.05198 -0.00470 -0.03510 35 O 0.05252 0.00660 -0.03819 36 O 0.03176 -0.07159 0.02946 37 O 0.02755 -0.04035 0.16277 38 O -0.00201 0.00766 -0.03364 39 O -0.00488 0.03241 -0.03232 40 O 0.05906 -0.03003 -0.01002 41 O 0.08177 0.06956 0.04779 42 O 0.08277 0.00603 0.01168 43 O 0.00058 0.00773 1.50866 44 O 0.00173 -0.00781 1.50383 45 O -0.00073 -0.00125 1.51966 46 Ru -0.00205 -0.00122 1.65762 47 Ru -0.00380 -0.00024 -2.45701 48 Ru 0.02675 0.07181 0.29240 49 Ru 0.01300 -0.02516 -0.28494 50 Ru -0.00701 0.00188 0.00803 51 Ru -0.03347 -0.03029 -0.01926 52 Ru -0.08923 -0.09361 0.02013 53 Ru 0.01319 -0.00145 0.03742 54 Ru -0.00036 0.00103 1.65980 55 Ru -0.00580 0.00816 -2.44446 56 Ru 0.00790 -0.04371 0.29273 57 Ru 0.01391 0.04642 -0.33726 58 Ru -0.01150 -0.02328 -0.01874 59 Ru 0.00034 0.05194 0.00430 60 Ru 0.22183 0.02154 0.00150 61 Ru 0.00026 0.00008 1.65292 62 Ru -0.00019 -0.00582 -2.43342 63 Ru 0.01979 -0.01555 0.30778 64 Ru 0.02895 -0.01913 -0.31653 65 Ru -0.01007 0.00713 -0.01432 66 Ru -0.01038 -0.04247 0.05122 67 O -0.12917 0.05348 -0.12338 68 O 0.05563 -0.01876 -0.01171 69 O -0.05957 0.04012 -0.04409 70 Ni 0.04762 0.04668 0.01787 71 Ni 0.07329 -0.00797 -0.01000 72 Ni 0.07516 -0.00614 -0.00885 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202097 0.013063 20.166710 ( 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 0.013787 0.019555 23.368964 ( 0.0000, 0.0000, 0.0000) 9 O 3.190666 -0.001498 22.720960 ( 0.0000, 0.0000, 0.0000) 10 O 1.233060 1.561235 21.423530 ( 0.0000, 0.0000, 0.0000) 11 O 5.133152 1.565624 21.442686 ( 0.0000, 0.0000, 0.0000) 12 O -0.007630 0.128843 25.832614 ( 0.0000, 0.0000, 0.0000) 13 O 4.445311 1.555066 24.658035 ( 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 3.192943 3.098898 20.164307 ( 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 0.024051 3.134175 23.361733 ( 0.0000, 0.0000, 0.0000) 23 O 3.168675 3.121432 22.751054 ( 0.0000, 0.0000, 0.0000) 24 O 1.232682 4.648768 21.386927 ( 0.0000, 0.0000, 0.0000) 25 O 5.139990 4.653027 21.419729 ( 0.0000, 0.0000, 0.0000) 26 O 0.064241 3.104191 25.771235 ( 0.0000, 0.0000, 0.0000) 27 O 4.269499 4.634544 24.618939 ( 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 3.194308 6.210783 20.160469 ( 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 0.071790 6.178154 23.324876 ( 0.0000, 0.0000, 0.0000) 37 O 3.158952 6.211690 22.546246 ( 0.0000, 0.0000, 0.0000) 38 O 1.231011 7.784310 21.406865 ( 0.0000, 0.0000, 0.0000) 39 O 5.143086 7.768739 21.426303 ( 0.0000, 0.0000, 0.0000) 40 O 0.112094 6.138771 25.698047 ( 0.0000, 0.0000, 0.0000) 41 O 4.450396 7.736590 24.656633 ( 0.0000, 0.0000, 0.0000) 42 O 2.015268 7.726326 24.675080 ( 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 -0.013270 0.001056 21.454762 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.172796 1.554347 21.481263 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229155 -0.126332 24.918688 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.045636 1.572228 24.740905 ( 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 -0.014984 3.114112 21.435447 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.178799 4.626600 21.432189 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.261676 3.079727 24.909409 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.013633 6.213984 21.448061 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.183810 7.801326 21.422722 ( 0.0000, 0.0000, 0.0000) 67 O 2.965062 3.210272 26.562085 ( 0.0000, 0.0000, 0.0000) 68 O 3.210193 0.038167 26.593748 ( 0.0000, 0.0000, 0.0000) 69 O 2.017973 1.501819 24.646222 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.031133 7.740564 24.606636 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.107032 4.706735 24.564560 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.201297 6.205996 24.452451 ( 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 12:53:19 -2.80 +inf -512.234995 3 1 +2.7869 iter: 2 12:54:25 -3.18 -3.00 -513.032284 3 1 +2.7672 iter: 3 12:55:25 -3.22 -2.19 -512.256665 3 1 +2.8990 iter: 4 12:56:24 -3.75 -2.69 -512.233586 3 1 +2.8425 iter: 5 12:57:24 -4.51 -3.19 -512.226673 3 1 +2.8602 iter: 6 12:58:23 -4.67 -3.59 -512.223360 3 1 +2.8471 iter: 7 12:59:23 -5.08 -3.45 -512.226530 3 1 +2.8506 iter: 8 13:00:22 -5.32 -3.73 -512.226988 2 1 +2.8534 iter: 9 13:01:21 -5.61 -3.73 -512.226496 2 1 +2.8565 iter: 10 13:02:20 -6.05 -3.82 -512.226827 2 1 +2.8621 iter: 11 13:03:19 -5.94 -3.82 -512.226335 3 1 +2.8480 iter: 12 13:04:18 -5.69 -3.67 -512.224239 2 1 +2.8565 iter: 13 13:05:18 -5.82 -3.57 -512.225856 2 1 +2.8581 iter: 14 13:06:17 -6.36 -4.17 -512.225004 2 1 +2.8563 iter: 15 13:07:16 -6.32 -3.98 -512.225824 2 1 +2.8623 iter: 16 13:08:16 -6.36 -4.24 -512.225533 2 1 +2.8604 iter: 17 13:09:15 -6.32 -4.21 -512.225646 2 1 +2.8657 iter: 18 13:10:14 -6.71 -4.39 -512.225744 2 1 +2.8678 iter: 19 13:11:14 -7.08 -4.51 -512.225943 2 1 +2.8701 iter: 20 13:12:14 -7.40 -4.61 -512.225480 2 1 +2.8707 Converged after 20 iterations. Dipole moment: (-69.313244, -53.841838, -0.386234) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.858403) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002189) 1 O ( 0.000000, 0.000000, 0.025064) 2 O ( 0.000000, 0.000000, -0.010037) 3 O ( 0.000000, 0.000000, -0.009766) 4 O ( 0.000000, 0.000000, -0.012884) 5 O ( 0.000000, 0.000000, -0.002288) 6 O ( 0.000000, 0.000000, -0.000423) 7 O ( 0.000000, 0.000000, -0.000449) 8 O ( 0.000000, 0.000000, 0.001666) 9 O ( 0.000000, 0.000000, 0.004059) 10 O ( 0.000000, 0.000000, 0.004797) 11 O ( 0.000000, 0.000000, 0.002810) 12 O ( 0.000000, 0.000000, -0.211171) 13 O ( 0.000000, 0.000000, -0.006045) 14 O ( 0.000000, 0.000000, 0.001425) 15 O ( 0.000000, 0.000000, 0.025354) 16 O ( 0.000000, 0.000000, -0.008522) 17 O ( 0.000000, 0.000000, -0.008128) 18 O ( 0.000000, 0.000000, -0.011997) 19 O ( 0.000000, 0.000000, -0.006375) 20 O ( 0.000000, 0.000000, -0.000754) 21 O ( 0.000000, 0.000000, -0.000997) 22 O ( 0.000000, 0.000000, 0.022544) 23 O ( 0.000000, 0.000000, 0.003382) 24 O ( 0.000000, 0.000000, 0.000470) 25 O ( 0.000000, 0.000000, -0.001078) 26 O ( 0.000000, 0.000000, -0.145727) 27 O ( 0.000000, 0.000000, 0.063233) 28 O ( 0.000000, 0.000000, 0.000658) 29 O ( 0.000000, 0.000000, 0.024384) 30 O ( 0.000000, 0.000000, -0.008069) 31 O ( 0.000000, 0.000000, -0.007875) 32 O ( 0.000000, 0.000000, -0.008553) 33 O ( 0.000000, 0.000000, 0.000894) 34 O ( 0.000000, 0.000000, -0.000672) 35 O ( 0.000000, 0.000000, -0.000891) 36 O ( 0.000000, 0.000000, 0.027362) 37 O ( 0.000000, 0.000000, 0.042590) 38 O ( 0.000000, 0.000000, -0.001651) 39 O ( 0.000000, 0.000000, -0.001722) 40 O ( 0.000000, 0.000000, 0.251219) 41 O ( 0.000000, 0.000000, 0.085263) 42 O ( 0.000000, 0.000000, 0.053517) 43 O ( 0.000000, 0.000000, 0.138268) 44 O ( 0.000000, 0.000000, 0.138077) 45 O ( 0.000000, 0.000000, 0.134814) 46 Ru ( 0.000000, 0.000000, -0.139409) 47 Ru ( 0.000000, 0.000000, 0.573840) 48 Ru ( 0.000000, 0.000000, -0.061989) 49 Ru ( 0.000000, 0.000000, -0.008234) 50 Ru ( 0.000000, 0.000000, 0.110771) 51 Ru ( 0.000000, 0.000000, -0.041136) 52 Ru ( 0.000000, 0.000000, -0.028920) 53 Ru ( 0.000000, 0.000000, -0.883548) 54 Ru ( 0.000000, 0.000000, -0.143334) 55 Ru ( 0.000000, 0.000000, 0.558490) 56 Ru ( 0.000000, 0.000000, -0.075644) 57 Ru ( 0.000000, 0.000000, 0.025647) 58 Ru ( 0.000000, 0.000000, 0.092086) 59 Ru ( 0.000000, 0.000000, -0.066814) 60 Ru ( 0.000000, 0.000000, -0.070937) 61 Ru ( 0.000000, 0.000000, -0.103359) 62 Ru ( 0.000000, 0.000000, 0.548914) 63 Ru ( 0.000000, 0.000000, -0.068560) 64 Ru ( 0.000000, 0.000000, 0.026823) 65 Ru ( 0.000000, 0.000000, -0.108154) 66 Ru ( 0.000000, 0.000000, -0.109339) 67 O ( 0.000000, 0.000000, -0.022673) 68 O ( 0.000000, 0.000000, -0.045102) 69 O ( 0.000000, 0.000000, -0.010645) 70 Ni ( 0.000000, 0.000000, 0.473026) 71 Ni ( 0.000000, 0.000000, 0.583723) 72 Ni ( 0.000000, 0.000000, 1.061981) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.026430 Potential: -542.279080 External: +0.000000 XC: -383.029027 Entropy (-ST): -1.630479 Local: +23.871435 -------------------------- Free energy: -513.040720 Extrapolated: -512.225480 Dipole-layer corrected work functions: 5.652306, 6.824107 eV Spin contamination: 2.938114 electrons Fermi level: -6.23821 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.43634 0.29294 -6.24861 0.17533 0 338 -6.35484 0.25416 -6.18452 0.12297 0 339 -6.32745 0.23647 -6.17819 0.11810 0 340 -6.29032 0.20914 -6.13319 0.08640 1 337 -6.38355 0.27017 -6.24602 0.17317 1 338 -6.35456 0.25399 -6.20651 0.14047 1 339 -6.26183 0.18626 -6.14714 0.09562 1 340 -6.24221 0.17000 -6.11110 0.07303 No gap Forces in eV/Ang: 0 O -0.00386 0.00605 -0.37131 1 O -0.00741 -0.02644 0.41716 2 O -0.47414 0.00173 -0.67304 3 O 0.47777 -0.00005 -0.67355 4 O -0.03151 -0.03972 0.00473 5 O -0.05670 0.11406 0.54873 6 O 0.00508 0.00773 -0.07371 7 O -0.00102 -0.00333 -0.08300 8 O -0.03371 -0.02818 0.00915 9 O 0.03217 0.00828 -0.03203 10 O -0.02050 -0.02313 0.00649 11 O -0.01831 -0.01800 0.02630 12 O 0.01722 -0.00160 0.05964 13 O 0.02137 0.06171 0.10524 14 O 0.00051 -0.00036 -0.35990 15 O -0.00012 0.01552 0.42984 16 O -0.47480 -0.00255 -0.67189 17 O 0.47702 -0.00357 -0.67174 18 O 0.00134 0.00427 0.01652 19 O -0.05436 -0.11548 0.35874 20 O -0.04154 -0.01359 -0.04619 21 O 0.03662 -0.00982 -0.07022 22 O 0.00075 0.02651 0.02136 23 O -0.07119 0.02464 -0.08411 24 O -0.01350 -0.00294 -0.02791 25 O -0.00178 -0.00042 -0.03529 26 O 0.02743 0.06095 -0.01123 27 O -0.06718 -0.01772 -0.01445 28 O -0.00446 -0.00315 -0.34682 29 O -0.00518 0.00633 0.39575 30 O -0.47317 0.00262 -0.67306 31 O 0.47498 0.00277 -0.67018 32 O -0.00076 0.03374 0.06662 33 O -0.03865 -0.01506 0.43810 34 O -0.05069 -0.00304 -0.03825 35 O 0.05108 0.00852 -0.04334 36 O 0.02722 -0.06566 0.00400 37 O 0.02139 -0.03441 0.15405 38 O 0.01193 -0.00626 -0.00637 39 O -0.00286 0.02283 -0.02740 40 O 0.06941 -0.03490 -0.00910 41 O 0.06981 0.06893 0.05589 42 O 0.01744 -0.03396 0.03604 43 O 0.00053 0.00801 1.50685 44 O 0.00180 -0.00795 1.50192 45 O -0.00071 -0.00120 1.51748 46 Ru -0.00222 -0.00142 1.65878 47 Ru -0.00390 -0.00014 -2.46111 48 Ru 0.02673 0.07752 0.28118 49 Ru 0.01430 -0.02931 -0.28571 50 Ru -0.01159 -0.00661 -0.00265 51 Ru -0.02574 -0.02008 -0.03850 52 Ru -0.09884 0.00586 -0.02924 53 Ru 0.04057 0.01066 0.03282 54 Ru -0.00049 0.00111 1.66058 55 Ru -0.00633 0.00823 -2.44878 56 Ru 0.00843 -0.05178 0.29219 57 Ru 0.01651 0.04741 -0.34142 58 Ru -0.00506 -0.01636 -0.00533 59 Ru -0.01117 0.04848 0.01303 60 Ru 0.11376 -0.07372 -0.02683 61 Ru 0.00009 0.00028 1.65358 62 Ru -0.00025 -0.00627 -2.43943 63 Ru 0.01786 -0.01501 0.28369 64 Ru 0.03108 -0.01716 -0.31740 65 Ru -0.00178 -0.00927 -0.00651 66 Ru -0.00402 -0.04367 0.05921 67 O -0.14934 0.08259 -0.08046 68 O 0.04740 -0.02112 0.01026 69 O -0.01202 0.01576 -0.03422 70 Ni 0.04181 0.04209 0.00832 71 Ni 0.06291 -0.01695 -0.01891 72 Ni 0.06970 0.02765 -0.07029 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200463 0.015532 20.164124 ( 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 0.014391 0.017107 23.371752 ( 0.0000, 0.0000, 0.0000) 9 O 3.194501 -0.003792 22.720011 ( 0.0000, 0.0000, 0.0000) 10 O 1.230804 1.561360 21.424874 ( 0.0000, 0.0000, 0.0000) 11 O 5.129843 1.563525 21.447357 ( 0.0000, 0.0000, 0.0000) 12 O -0.004274 0.137965 25.838940 ( 0.0000, 0.0000, 0.0000) 13 O 4.444649 1.565209 24.671063 ( 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 3.192713 3.095658 20.164242 ( 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 0.023064 3.132118 23.360262 ( 0.0000, 0.0000, 0.0000) 23 O 3.162779 3.120059 22.745537 ( 0.0000, 0.0000, 0.0000) 24 O 1.230277 4.648016 21.382431 ( 0.0000, 0.0000, 0.0000) 25 O 5.138435 4.653087 21.418510 ( 0.0000, 0.0000, 0.0000) 26 O 0.070585 3.107241 25.768764 ( 0.0000, 0.0000, 0.0000) 27 O 4.265967 4.629363 24.612811 ( 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 3.192939 6.211463 20.155934 ( 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 0.076032 6.175126 23.324083 ( 0.0000, 0.0000, 0.0000) 37 O 3.159284 6.211197 22.544497 ( 0.0000, 0.0000, 0.0000) 38 O 1.229589 7.785704 21.403379 ( 0.0000, 0.0000, 0.0000) 39 O 5.141990 7.770158 21.424959 ( 0.0000, 0.0000, 0.0000) 40 O 0.119058 6.136590 25.698106 ( 0.0000, 0.0000, 0.0000) 41 O 4.457224 7.735706 24.661491 ( 0.0000, 0.0000, 0.0000) 42 O 2.024755 7.728217 24.674598 ( 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 -0.014705 0.001658 21.457078 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.169834 1.551791 21.482572 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.232449 -0.128782 24.923052 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.046349 1.573247 24.741888 ( 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 -0.017688 3.113395 21.434204 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.177008 4.627554 21.427617 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.263184 3.083451 24.908803 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.015498 6.214555 21.447538 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.182089 7.801197 21.420334 ( 0.0000, 0.0000, 0.0000) 67 O 2.938676 3.212167 26.556550 ( 0.0000, 0.0000, 0.0000) 68 O 3.215422 0.042027 26.598142 ( 0.0000, 0.0000, 0.0000) 69 O 2.017710 1.500639 24.641517 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.038007 7.738899 24.610664 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.101914 4.704867 24.562935 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.204073 6.202615 24.450118 ( 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 13:14:28 -2.33 +inf -514.193747 3 1 +2.6259 iter: 2 13:15:27 -1.28 -1.98 -661.310353 36 1 +0.6748 iter: 3 13:16:26 -1.52 -1.12 -514.253116 37 1 +2.2915 iter: 4 13:17:26 -1.93 -1.91 -512.320038 3 1 +2.7283 iter: 5 13:18:25 -2.72 -2.58 -512.236167 2 1 +2.8245 iter: 6 13:19:24 -3.30 -3.08 -512.240056 3 1 +2.8506 iter: 7 13:20:24 -3.58 -3.01 -512.237081 3 1 +2.9164 iter: 8 13:21:23 -4.00 -3.14 -512.234557 3 1 +2.8876 iter: 9 13:22:22 -4.54 -3.32 -512.236339 3 1 +2.9091 iter: 10 13:23:21 -4.93 -3.46 -512.236452 2 1 +2.9069 iter: 11 13:24:20 -5.12 -3.39 -512.233732 2 1 +2.9081 iter: 12 13:25:19 -5.13 -3.19 -512.235568 3 1 +2.9143 iter: 13 13:26:18 -5.54 -3.58 -512.231617 3 1 +2.9036 iter: 14 13:27:18 -5.57 -3.43 -512.232825 3 1 +2.9235 iter: 15 13:28:17 -5.39 -3.53 -512.234573 2 1 +2.9268 iter: 16 13:29:16 -5.49 -3.72 -512.233752 2 1 +2.9370 iter: 17 13:30:15 -5.55 -3.81 -512.232050 3 1 +2.9306 iter: 18 13:31:14 -5.87 -3.98 -512.231371 2 1 +2.9280 iter: 19 13:32:14 -6.02 -3.69 -512.232732 2 1 +2.9315 iter: 20 13:33:13 -6.34 -4.13 -512.232177 2 1 +2.9310 iter: 21 13:34:13 -6.65 -4.16 -512.232652 2 1 +2.9375 iter: 22 13:35:12 -6.92 -4.16 -512.232760 2 1 +2.9338 iter: 23 13:36:11 -6.84 -4.17 -512.232353 2 1 +2.9347 iter: 24 13:37:10 -7.17 -4.25 -512.232623 2 1 +2.9365 iter: 25 13:38:09 -7.05 -4.34 -512.232318 2 1 +2.9382 iter: 26 13:39:09 -6.86 -4.16 -512.233246 2 1 +2.9451 iter: 27 13:40:08 -7.12 -4.47 -512.233014 2 1 +2.9443 iter: 28 13:41:07 -7.52 -4.43 -512.233135 2 1 +2.9466 Converged after 28 iterations. Dipole moment: (-70.069350, -53.977482, -0.385361) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.930877) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002233) 1 O ( 0.000000, 0.000000, 0.024960) 2 O ( 0.000000, 0.000000, -0.009898) 3 O ( 0.000000, 0.000000, -0.009608) 4 O ( 0.000000, 0.000000, -0.012754) 5 O ( 0.000000, 0.000000, -0.002146) 6 O ( 0.000000, 0.000000, -0.000368) 7 O ( 0.000000, 0.000000, -0.000441) 8 O ( 0.000000, 0.000000, 0.002054) 9 O ( 0.000000, 0.000000, 0.003879) 10 O ( 0.000000, 0.000000, 0.004630) 11 O ( 0.000000, 0.000000, 0.002916) 12 O ( 0.000000, 0.000000, -0.209465) 13 O ( 0.000000, 0.000000, -0.005311) 14 O ( 0.000000, 0.000000, 0.001384) 15 O ( 0.000000, 0.000000, 0.025116) 16 O ( 0.000000, 0.000000, -0.008388) 17 O ( 0.000000, 0.000000, -0.007994) 18 O ( 0.000000, 0.000000, -0.011039) 19 O ( 0.000000, 0.000000, -0.006402) 20 O ( 0.000000, 0.000000, -0.000712) 21 O ( 0.000000, 0.000000, -0.000991) 22 O ( 0.000000, 0.000000, 0.022700) 23 O ( 0.000000, 0.000000, 0.003720) 24 O ( 0.000000, 0.000000, 0.000601) 25 O ( 0.000000, 0.000000, -0.001027) 26 O ( 0.000000, 0.000000, -0.138645) 27 O ( 0.000000, 0.000000, 0.060492) 28 O ( 0.000000, 0.000000, 0.000720) 29 O ( 0.000000, 0.000000, 0.024309) 30 O ( 0.000000, 0.000000, -0.007911) 31 O ( 0.000000, 0.000000, -0.007725) 32 O ( 0.000000, 0.000000, -0.008161) 33 O ( 0.000000, 0.000000, 0.000880) 34 O ( 0.000000, 0.000000, -0.000633) 35 O ( 0.000000, 0.000000, -0.000864) 36 O ( 0.000000, 0.000000, 0.029305) 37 O ( 0.000000, 0.000000, 0.043481) 38 O ( 0.000000, 0.000000, -0.001619) 39 O ( 0.000000, 0.000000, -0.001699) 40 O ( 0.000000, 0.000000, 0.249784) 41 O ( 0.000000, 0.000000, 0.086380) 42 O ( 0.000000, 0.000000, 0.053699) 43 O ( 0.000000, 0.000000, 0.137530) 44 O ( 0.000000, 0.000000, 0.137083) 45 O ( 0.000000, 0.000000, 0.134205) 46 Ru ( 0.000000, 0.000000, -0.137724) 47 Ru ( 0.000000, 0.000000, 0.568837) 48 Ru ( 0.000000, 0.000000, -0.060941) 49 Ru ( 0.000000, 0.000000, -0.007059) 50 Ru ( 0.000000, 0.000000, 0.108735) 51 Ru ( 0.000000, 0.000000, -0.039861) 52 Ru ( 0.000000, 0.000000, -0.026503) 53 Ru ( 0.000000, 0.000000, -0.866211) 54 Ru ( 0.000000, 0.000000, -0.141930) 55 Ru ( 0.000000, 0.000000, 0.554888) 56 Ru ( 0.000000, 0.000000, -0.075402) 57 Ru ( 0.000000, 0.000000, 0.025453) 58 Ru ( 0.000000, 0.000000, 0.088368) 59 Ru ( 0.000000, 0.000000, -0.058682) 60 Ru ( 0.000000, 0.000000, -0.065866) 61 Ru ( 0.000000, 0.000000, -0.102169) 62 Ru ( 0.000000, 0.000000, 0.546722) 63 Ru ( 0.000000, 0.000000, -0.066880) 64 Ru ( 0.000000, 0.000000, 0.027297) 65 Ru ( 0.000000, 0.000000, -0.110173) 66 Ru ( 0.000000, 0.000000, -0.106806) 67 O ( 0.000000, 0.000000, -0.020343) 68 O ( 0.000000, 0.000000, -0.043516) 69 O ( 0.000000, 0.000000, -0.010889) 70 Ni ( 0.000000, 0.000000, 0.503361) 71 Ni ( 0.000000, 0.000000, 0.578820) 72 Ni ( 0.000000, 0.000000, 1.060434) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.418510 Potential: -542.634316 External: +0.000000 XC: -383.086339 Entropy (-ST): -1.631332 Local: +23.884675 -------------------------- Free energy: -513.048801 Extrapolated: -512.233135 Dipole-layer corrected work functions: 5.650690, 6.819841 eV Spin contamination: 2.879346 electrons Fermi level: -6.23527 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.43444 0.29331 -6.24184 0.17214 0 338 -6.35341 0.25507 -6.18096 0.12249 0 339 -6.32389 0.23604 -6.17276 0.11621 0 340 -6.29037 0.21146 -6.12759 0.08471 1 337 -6.38108 0.27042 -6.24082 0.17129 1 338 -6.35425 0.25557 -6.20211 0.13929 1 339 -6.26050 0.18758 -6.14229 0.09432 1 340 -6.24167 0.17200 -6.10932 0.07369 No gap Forces in eV/Ang: 0 O -0.00444 0.00615 -0.37074 1 O -0.00698 -0.02659 0.41162 2 O -0.47309 0.00175 -0.67275 3 O 0.47690 -0.00002 -0.67328 4 O -0.02598 -0.06996 0.04481 5 O -0.06294 0.12125 0.55891 6 O 0.00710 0.00832 -0.07789 7 O -0.00366 -0.00119 -0.08825 8 O -0.04470 -0.01409 0.00456 9 O -0.00128 0.02964 0.00608 10 O -0.02474 -0.03232 0.00623 11 O 0.02627 -0.00000 -0.00682 12 O 0.00322 -0.07120 0.05858 13 O 0.06977 -0.08649 0.01659 14 O 0.00049 -0.00003 -0.35893 15 O -0.00020 0.01749 0.42279 16 O -0.47406 -0.00249 -0.67167 17 O 0.47651 -0.00346 -0.67143 18 O -0.00250 0.02422 0.02928 19 O -0.06385 -0.12445 0.34861 20 O -0.04326 -0.01625 -0.04236 21 O 0.03687 -0.01381 -0.06973 22 O 0.00626 0.03695 0.02369 23 O -0.00682 0.03479 -0.05294 24 O -0.01184 -0.00281 -0.02424 25 O -0.00842 0.00226 -0.03546 26 O 0.03476 0.06777 -0.00051 27 O 0.06584 0.05170 0.00496 28 O -0.00474 -0.00233 -0.34494 29 O -0.00481 0.00557 0.38598 30 O -0.47250 0.00257 -0.67303 31 O 0.47447 0.00269 -0.66997 32 O 0.01779 0.02418 0.14920 33 O -0.04742 -0.01022 0.43190 34 O -0.04815 -0.00144 -0.03788 35 O 0.04801 0.01024 -0.04603 36 O 0.01175 -0.02206 -0.00278 37 O 0.01411 -0.02419 0.11965 38 O 0.02848 -0.02502 0.03591 39 O 0.00089 0.00827 -0.01667 40 O 0.06790 -0.05605 -0.00450 41 O 0.04692 0.07167 0.05682 42 O -0.06857 -0.06925 0.05280 43 O 0.00042 0.00827 1.51553 44 O 0.00193 -0.00795 1.51026 45 O -0.00066 -0.00125 1.52546 46 Ru -0.00255 -0.00162 1.66176 47 Ru -0.00418 0.00027 -2.45940 48 Ru 0.02496 0.08502 0.26968 49 Ru 0.01720 -0.03495 -0.28259 50 Ru -0.01824 -0.02040 -0.01233 51 Ru -0.01634 -0.01573 -0.06109 52 Ru -0.07615 0.10111 -0.01152 53 Ru 0.07182 0.03130 0.05960 54 Ru -0.00075 0.00135 1.66291 55 Ru -0.00713 0.00803 -2.44687 56 Ru 0.00956 -0.06496 0.29671 57 Ru 0.02088 0.04884 -0.34266 58 Ru 0.00047 -0.00701 0.00867 59 Ru -0.02466 0.03139 0.03632 60 Ru -0.06289 -0.12941 0.00458 61 Ru -0.00019 0.00036 1.65574 62 Ru -0.00043 -0.00689 -2.44016 63 Ru 0.01570 -0.01187 0.25203 64 Ru 0.03509 -0.01392 -0.31289 65 Ru 0.00998 -0.02349 -0.00401 66 Ru 0.00731 -0.02591 0.06425 67 O -0.11222 0.09913 -0.10092 68 O 0.02887 -0.03189 -0.03596 69 O 0.03176 -0.01761 -0.03175 70 Ni 0.02863 0.02643 -0.00033 71 Ni 0.05534 -0.00585 -0.01377 72 Ni 0.06166 0.08136 -0.05696 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199674 0.014503 20.164418 ( 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 0.013609 0.016362 23.372293 ( 0.0000, 0.0000, 0.0000) 9 O 3.195216 -0.003593 22.719582 ( 0.0000, 0.0000, 0.0000) 10 O 1.229991 1.560770 21.425210 ( 0.0000, 0.0000, 0.0000) 11 O 5.129649 1.563172 21.448136 ( 0.0000, 0.0000, 0.0000) 12 O -0.003788 0.138231 25.841097 ( 0.0000, 0.0000, 0.0000) 13 O 4.445684 1.565763 24.673621 ( 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 3.192649 3.095632 20.164693 ( 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 0.023267 3.132869 23.360756 ( 0.0000, 0.0000, 0.0000) 23 O 3.161243 3.120853 22.743723 ( 0.0000, 0.0000, 0.0000) 24 O 1.229615 4.647852 21.381280 ( 0.0000, 0.0000, 0.0000) 25 O 5.138138 4.653117 21.417583 ( 0.0000, 0.0000, 0.0000) 26 O 0.072495 3.109348 25.768156 ( 0.0000, 0.0000, 0.0000) 27 O 4.264129 4.628703 24.612548 ( 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 3.192977 6.212134 20.157823 ( 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 0.077342 6.173591 23.324352 ( 0.0000, 0.0000, 0.0000) 37 O 3.159513 6.210418 22.547036 ( 0.0000, 0.0000, 0.0000) 38 O 1.229818 7.785499 21.403341 ( 0.0000, 0.0000, 0.0000) 39 O 5.141849 7.770623 21.424370 ( 0.0000, 0.0000, 0.0000) 40 O 0.122067 6.134742 25.697916 ( 0.0000, 0.0000, 0.0000) 41 O 4.459419 7.737584 24.663776 ( 0.0000, 0.0000, 0.0000) 42 O 2.025392 7.727361 24.676161 ( 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 -0.015261 0.001409 21.457268 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.168869 1.551031 21.481685 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231119 -0.129093 24.923782 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.047932 1.573899 24.743227 ( 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 -0.018135 3.113053 21.434042 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.176385 4.628457 21.427832 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.264971 3.081756 24.909032 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.015680 6.214316 21.447269 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.181903 7.800564 21.421585 ( 0.0000, 0.0000, 0.0000) 67 O 2.931993 3.214711 26.553499 ( 0.0000, 0.0000, 0.0000) 68 O 3.216895 0.042223 26.598140 ( 0.0000, 0.0000, 0.0000) 69 O 2.017732 1.500335 24.640073 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.039688 7.739683 24.611347 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.100587 4.704562 24.562425 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.206161 6.203562 24.445857 ( 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 13:43:21 -3.29 +inf -512.242660 3 1 +2.9658 iter: 2 13:44:20 -4.11 -3.45 -512.254250 3 1 +2.9160 iter: 3 13:45:20 -4.33 -3.08 -512.260580 2 1 +2.9371 iter: 4 13:46:19 -4.53 -2.82 -512.241231 3 1 +2.9791 iter: 5 13:47:18 -5.08 -3.42 -512.238028 3 1 +2.9638 iter: 6 13:48:18 -5.54 -3.80 -512.238541 2 1 +2.9640 iter: 7 13:49:17 -5.86 -3.99 -512.238780 2 1 +2.9648 iter: 8 13:50:16 -6.12 -3.94 -512.238536 2 1 +2.9641 iter: 9 13:51:16 -6.30 -4.01 -512.237362 2 1 +2.9674 iter: 10 13:52:15 -6.15 -3.72 -512.238649 2 1 +2.9667 iter: 11 13:53:14 -6.29 -4.12 -512.237870 2 1 +2.9658 iter: 12 13:54:14 -6.14 -4.13 -512.238649 2 1 +2.9729 iter: 13 13:55:14 -6.38 -4.38 -512.238306 2 1 +2.9721 iter: 14 13:56:13 -6.86 -4.44 -512.238368 2 1 +2.9740 iter: 15 13:57:13 -7.00 -4.42 -512.238466 2 1 +2.9730 iter: 16 13:58:12 -7.38 -4.53 -512.237987 2 1 +2.9731 iter: 17 13:59:11 -7.30 -4.27 -512.238502 2 1 +2.9742 iter: 18 14:00:11 -7.35 -4.67 -512.238537 2 1 +2.9762 iter: 19 14:01:10 -7.65 -4.75 -512.238658 2 1 +2.9769 Converged after 19 iterations. Dipole moment: (-70.307011, -53.844827, -0.384584) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.969203) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002229) 1 O ( 0.000000, 0.000000, 0.025108) 2 O ( 0.000000, 0.000000, -0.010099) 3 O ( 0.000000, 0.000000, -0.009798) 4 O ( 0.000000, 0.000000, -0.012835) 5 O ( 0.000000, 0.000000, -0.002180) 6 O ( 0.000000, 0.000000, -0.000370) 7 O ( 0.000000, 0.000000, -0.000460) 8 O ( 0.000000, 0.000000, 0.002314) 9 O ( 0.000000, 0.000000, 0.004033) 10 O ( 0.000000, 0.000000, 0.004664) 11 O ( 0.000000, 0.000000, 0.002983) 12 O ( 0.000000, 0.000000, -0.211973) 13 O ( 0.000000, 0.000000, -0.004965) 14 O ( 0.000000, 0.000000, 0.001379) 15 O ( 0.000000, 0.000000, 0.025231) 16 O ( 0.000000, 0.000000, -0.008580) 17 O ( 0.000000, 0.000000, -0.008180) 18 O ( 0.000000, 0.000000, -0.010777) 19 O ( 0.000000, 0.000000, -0.006441) 20 O ( 0.000000, 0.000000, -0.000733) 21 O ( 0.000000, 0.000000, -0.001029) 22 O ( 0.000000, 0.000000, 0.022989) 23 O ( 0.000000, 0.000000, 0.003870) 24 O ( 0.000000, 0.000000, 0.000638) 25 O ( 0.000000, 0.000000, -0.001026) 26 O ( 0.000000, 0.000000, -0.138623) 27 O ( 0.000000, 0.000000, 0.060395) 28 O ( 0.000000, 0.000000, 0.000728) 29 O ( 0.000000, 0.000000, 0.024433) 30 O ( 0.000000, 0.000000, -0.008091) 31 O ( 0.000000, 0.000000, -0.007898) 32 O ( 0.000000, 0.000000, -0.008128) 33 O ( 0.000000, 0.000000, 0.000883) 34 O ( 0.000000, 0.000000, -0.000651) 35 O ( 0.000000, 0.000000, -0.000890) 36 O ( 0.000000, 0.000000, 0.030284) 37 O ( 0.000000, 0.000000, 0.044012) 38 O ( 0.000000, 0.000000, -0.001661) 39 O ( 0.000000, 0.000000, -0.001741) 40 O ( 0.000000, 0.000000, 0.252793) 41 O ( 0.000000, 0.000000, 0.087533) 42 O ( 0.000000, 0.000000, 0.053972) 43 O ( 0.000000, 0.000000, 0.138734) 44 O ( 0.000000, 0.000000, 0.138186) 45 O ( 0.000000, 0.000000, 0.135370) 46 Ru ( 0.000000, 0.000000, -0.139989) 47 Ru ( 0.000000, 0.000000, 0.573190) 48 Ru ( 0.000000, 0.000000, -0.061476) 49 Ru ( 0.000000, 0.000000, -0.006563) 50 Ru ( 0.000000, 0.000000, 0.108663) 51 Ru ( 0.000000, 0.000000, -0.038135) 52 Ru ( 0.000000, 0.000000, -0.025690) 53 Ru ( 0.000000, 0.000000, -0.872381) 54 Ru ( 0.000000, 0.000000, -0.144271) 55 Ru ( 0.000000, 0.000000, 0.559401) 56 Ru ( 0.000000, 0.000000, -0.076714) 57 Ru ( 0.000000, 0.000000, 0.025436) 58 Ru ( 0.000000, 0.000000, 0.087877) 59 Ru ( 0.000000, 0.000000, -0.054083) 60 Ru ( 0.000000, 0.000000, -0.062890) 61 Ru ( 0.000000, 0.000000, -0.103985) 62 Ru ( 0.000000, 0.000000, 0.551795) 63 Ru ( 0.000000, 0.000000, -0.067394) 64 Ru ( 0.000000, 0.000000, 0.027690) 65 Ru ( 0.000000, 0.000000, -0.112785) 66 Ru ( 0.000000, 0.000000, -0.106388) 67 O ( 0.000000, 0.000000, -0.019438) 68 O ( 0.000000, 0.000000, -0.043501) 69 O ( 0.000000, 0.000000, -0.011014) 70 Ni ( 0.000000, 0.000000, 0.525218) 71 Ni ( 0.000000, 0.000000, 0.579259) 72 Ni ( 0.000000, 0.000000, 1.062074) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.122114 Potential: -543.241284 External: +0.000000 XC: -383.193465 Entropy (-ST): -1.629953 Local: +23.888953 -------------------------- Free energy: -513.053634 Extrapolated: -512.238658 Dipole-layer corrected work functions: 5.650396, 6.817189 eV Spin contamination: 2.891305 electrons Fermi level: -6.23379 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.43332 0.29343 -6.23956 0.17147 0 338 -6.35212 0.25518 -6.17962 0.12259 0 339 -6.32273 0.23625 -6.17099 0.11599 0 340 -6.28985 0.21219 -6.12498 0.08399 1 337 -6.37994 0.27059 -6.23880 0.17084 1 338 -6.35343 0.25596 -6.20027 0.13899 1 339 -6.25963 0.18808 -6.14024 0.09393 1 340 -6.24139 0.17300 -6.10682 0.07310 No gap Forces in eV/Ang: 0 O -0.00457 0.00640 -0.37023 1 O -0.00669 -0.02635 0.41453 2 O -0.47250 0.00151 -0.67188 3 O 0.47629 -0.00032 -0.67234 4 O -0.02139 -0.05860 0.03075 5 O -0.06383 0.12188 0.55773 6 O 0.00616 0.00760 -0.07477 7 O -0.00291 -0.00130 -0.08641 8 O -0.03333 -0.01239 0.00694 9 O -0.00412 0.02268 0.01572 10 O -0.02750 -0.03061 0.01109 11 O 0.01883 -0.00244 -0.00490 12 O 0.01575 -0.01717 0.05263 13 O 0.06647 -0.06189 0.02440 14 O 0.00016 0.00008 -0.35785 15 O -0.00046 0.01751 0.42480 16 O -0.47356 -0.00227 -0.67070 17 O 0.47606 -0.00326 -0.67046 18 O -0.00704 0.02263 0.02053 19 O -0.06548 -0.12810 0.35087 20 O -0.04399 -0.01480 -0.03922 21 O 0.03735 -0.01194 -0.06695 22 O 0.00351 0.03150 0.01131 23 O 0.00775 0.00537 -0.04255 24 O -0.01004 -0.00305 -0.02736 25 O -0.01368 0.00215 -0.02819 26 O 0.05144 0.06658 -0.00092 27 O 0.07271 0.03748 0.00296 28 O -0.00481 -0.00242 -0.34425 29 O -0.00498 0.00542 0.38882 30 O -0.47204 0.00259 -0.67210 31 O 0.47410 0.00273 -0.66900 32 O 0.01161 0.01557 0.10913 33 O -0.04813 -0.00632 0.43111 34 O -0.04723 -0.00262 -0.03713 35 O 0.04685 0.00836 -0.04612 36 O 0.00167 -0.00653 -0.01735 37 O 0.00517 -0.00902 0.06011 38 O 0.01938 -0.02414 0.04220 39 O 0.00261 -0.00100 -0.00550 40 O 0.06748 -0.04248 -0.01861 41 O 0.03940 0.05587 0.05724 42 O -0.05658 -0.04881 0.05171 43 O 0.00028 0.00747 1.51103 44 O 0.00197 -0.00744 1.50563 45 O -0.00050 -0.00085 1.52102 46 Ru -0.00264 -0.00168 1.65861 47 Ru -0.00424 0.00033 -2.45541 48 Ru 0.02368 0.08152 0.27695 49 Ru 0.01789 -0.03617 -0.28114 50 Ru -0.01206 -0.02550 -0.00287 51 Ru -0.00149 -0.00420 -0.04540 52 Ru -0.03584 0.09386 -0.03882 53 Ru 0.05274 0.00644 0.06961 54 Ru -0.00075 0.00102 1.65928 55 Ru -0.00732 0.00722 -2.44245 56 Ru 0.01082 -0.06482 0.30242 57 Ru 0.02170 0.04857 -0.34074 58 Ru 0.00168 -0.00041 0.01737 59 Ru -0.02173 0.01336 0.03409 60 Ru -0.08551 -0.09848 -0.04716 61 Ru -0.00025 0.00078 1.65224 62 Ru -0.00058 -0.00615 -2.43653 63 Ru 0.01588 -0.00889 0.27406 64 Ru 0.03628 -0.01341 -0.31017 65 Ru 0.01112 -0.02281 0.00404 66 Ru 0.01138 -0.01068 0.05933 67 O -0.12701 0.10471 -0.07403 68 O 0.01898 -0.01374 0.00001 69 O 0.03359 -0.03284 -0.03550 70 Ni 0.02231 0.00092 0.00469 71 Ni 0.05159 -0.00543 -0.01190 72 Ni 0.05873 0.08505 0.01038 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196482 0.012813 20.164041 ( 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 0.011807 0.012914 23.375637 ( 0.0000, 0.0000, 0.0000) 9 O 3.199088 -0.004287 22.718599 ( 0.0000, 0.0000, 0.0000) 10 O 1.225960 1.559004 21.427195 ( 0.0000, 0.0000, 0.0000) 11 O 5.127434 1.561106 21.453014 ( 0.0000, 0.0000, 0.0000) 12 O -0.000038 0.145167 25.851427 ( 0.0000, 0.0000, 0.0000) 13 O 4.449273 1.571968 24.688334 ( 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 3.192126 3.093804 20.166050 ( 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 0.023318 3.134019 23.360990 ( 0.0000, 0.0000, 0.0000) 23 O 3.154292 3.121741 22.735607 ( 0.0000, 0.0000, 0.0000) 24 O 1.226198 4.646884 21.374910 ( 0.0000, 0.0000, 0.0000) 25 O 5.135952 4.653309 21.414288 ( 0.0000, 0.0000, 0.0000) 26 O 0.082867 3.117836 25.764890 ( 0.0000, 0.0000, 0.0000) 27 O 4.259015 4.624192 24.608130 ( 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 3.192387 6.214219 20.161094 ( 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 0.083626 6.168183 23.324100 ( 0.0000, 0.0000, 0.0000) 37 O 3.160031 6.208360 22.551116 ( 0.0000, 0.0000, 0.0000) 38 O 1.229662 7.785450 21.401924 ( 0.0000, 0.0000, 0.0000) 39 O 5.140802 7.772365 21.422281 ( 0.0000, 0.0000, 0.0000) 40 O 0.135668 6.127705 25.697087 ( 0.0000, 0.0000, 0.0000) 41 O 4.469773 7.742078 24.673862 ( 0.0000, 0.0000, 0.0000) 42 O 2.032186 7.725755 24.681023 ( 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 -0.017832 0.000704 21.459396 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.164627 1.547552 21.479905 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.230669 -0.129805 24.928341 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.053323 1.576308 24.748515 ( 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 -0.021079 3.111933 21.433264 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.173155 4.630998 21.425857 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.267298 3.078443 24.908674 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.017190 6.213697 21.446445 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.180514 7.799245 21.423683 ( 0.0000, 0.0000, 0.0000) 67 O 2.895033 3.224110 26.541432 ( 0.0000, 0.0000, 0.0000) 68 O 3.224075 0.045706 26.601295 ( 0.0000, 0.0000, 0.0000) 69 O 2.018771 1.497518 24.632747 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.048787 7.740002 24.615974 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.093835 4.702620 24.559984 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.213851 6.205232 24.432295 ( 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 14:03:24 -2.10 +inf -512.322147 3 1 +2.9804 iter: 2 14:04:24 -2.40 -2.63 -520.049997 3 1 +2.8609 iter: 3 14:05:24 -2.48 -1.68 -512.130258 3 1 +2.8550 iter: 4 14:06:24 -3.23 -3.01 -512.225540 3 1 +2.9420 iter: 5 14:07:24 -3.54 -3.16 -512.243401 3 1 +3.0108 iter: 6 14:08:23 -3.89 -3.08 -512.243449 3 1 +2.9779 iter: 7 14:09:22 -4.47 -3.23 -512.246774 3 1 +2.9994 iter: 8 14:10:22 -4.85 -3.41 -512.244019 2 1 +2.9978 iter: 9 14:11:21 -5.12 -3.46 -512.245646 2 1 +3.0086 iter: 10 14:12:20 -5.27 -3.54 -512.244967 2 1 +3.0236 iter: 11 14:13:19 -5.12 -3.46 -512.251388 3 1 +3.0116 iter: 12 14:14:18 -4.98 -3.33 -512.242129 3 1 +3.0051 iter: 13 14:15:17 -5.36 -3.50 -512.244333 3 1 +3.0180 iter: 14 14:16:17 -5.79 -3.78 -512.244184 2 1 +3.0214 iter: 15 14:17:16 -5.95 -3.82 -512.245436 2 1 +3.0249 iter: 16 14:18:15 -6.33 -4.04 -512.245548 2 1 +3.0256 iter: 17 14:19:14 -6.47 -4.02 -512.244562 2 1 +3.0267 iter: 18 14:20:14 -6.56 -4.08 -512.245307 2 1 +3.0258 iter: 19 14:21:14 -6.70 -4.13 -512.244744 2 1 +3.0290 iter: 20 14:22:13 -6.55 -4.08 -512.244597 2 1 +3.0270 iter: 21 14:23:12 -6.68 -4.31 -512.245559 2 1 +3.0324 iter: 22 14:24:12 -7.09 -4.26 -512.245171 2 1 +3.0335 iter: 23 14:25:10 -7.15 -4.55 -512.245212 2 1 +3.0345 iter: 24 14:26:10 -7.14 -4.63 -512.245085 2 1 +3.0356 iter: 25 14:27:09 -7.32 -4.74 -512.245208 2 1 +3.0368 iter: 26 14:28:08 -7.64 -4.84 -512.245193 2 1 +3.0379 Converged after 26 iterations. Dipole moment: (-71.446832, -53.641097, -0.380478) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.030523) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002179) 1 O ( 0.000000, 0.000000, 0.025166) 2 O ( 0.000000, 0.000000, -0.010043) 3 O ( 0.000000, 0.000000, -0.009717) 4 O ( 0.000000, 0.000000, -0.012837) 5 O ( 0.000000, 0.000000, -0.002009) 6 O ( 0.000000, 0.000000, -0.000362) 7 O ( 0.000000, 0.000000, -0.000521) 8 O ( 0.000000, 0.000000, 0.002350) 9 O ( 0.000000, 0.000000, 0.003952) 10 O ( 0.000000, 0.000000, 0.004577) 11 O ( 0.000000, 0.000000, 0.003194) 12 O ( 0.000000, 0.000000, -0.212323) 13 O ( 0.000000, 0.000000, -0.004086) 14 O ( 0.000000, 0.000000, 0.001334) 15 O ( 0.000000, 0.000000, 0.025170) 16 O ( 0.000000, 0.000000, -0.008551) 17 O ( 0.000000, 0.000000, -0.008145) 18 O ( 0.000000, 0.000000, -0.009556) 19 O ( 0.000000, 0.000000, -0.006325) 20 O ( 0.000000, 0.000000, -0.000778) 21 O ( 0.000000, 0.000000, -0.001126) 22 O ( 0.000000, 0.000000, 0.023107) 23 O ( 0.000000, 0.000000, 0.004188) 24 O ( 0.000000, 0.000000, 0.000647) 25 O ( 0.000000, 0.000000, -0.000963) 26 O ( 0.000000, 0.000000, -0.133795) 27 O ( 0.000000, 0.000000, 0.059576) 28 O ( 0.000000, 0.000000, 0.000718) 29 O ( 0.000000, 0.000000, 0.024348) 30 O ( 0.000000, 0.000000, -0.008056) 31 O ( 0.000000, 0.000000, -0.007858) 32 O ( 0.000000, 0.000000, -0.007815) 33 O ( 0.000000, 0.000000, 0.000846) 34 O ( 0.000000, 0.000000, -0.000688) 35 O ( 0.000000, 0.000000, -0.000942) 36 O ( 0.000000, 0.000000, 0.031855) 37 O ( 0.000000, 0.000000, 0.045227) 38 O ( 0.000000, 0.000000, -0.001786) 39 O ( 0.000000, 0.000000, -0.001736) 40 O ( 0.000000, 0.000000, 0.256256) 41 O ( 0.000000, 0.000000, 0.090277) 42 O ( 0.000000, 0.000000, 0.053725) 43 O ( 0.000000, 0.000000, 0.138026) 44 O ( 0.000000, 0.000000, 0.137276) 45 O ( 0.000000, 0.000000, 0.134651) 46 Ru ( 0.000000, 0.000000, -0.139852) 47 Ru ( 0.000000, 0.000000, 0.570999) 48 Ru ( 0.000000, 0.000000, -0.060977) 49 Ru ( 0.000000, 0.000000, -0.005500) 50 Ru ( 0.000000, 0.000000, 0.106947) 51 Ru ( 0.000000, 0.000000, -0.030199) 52 Ru ( 0.000000, 0.000000, -0.023860) 53 Ru ( 0.000000, 0.000000, -0.868706) 54 Ru ( 0.000000, 0.000000, -0.143891) 55 Ru ( 0.000000, 0.000000, 0.556520) 56 Ru ( 0.000000, 0.000000, -0.077869) 57 Ru ( 0.000000, 0.000000, 0.025595) 58 Ru ( 0.000000, 0.000000, 0.086069) 59 Ru ( 0.000000, 0.000000, -0.045072) 60 Ru ( 0.000000, 0.000000, -0.055320) 61 Ru ( 0.000000, 0.000000, -0.104179) 62 Ru ( 0.000000, 0.000000, 0.549727) 63 Ru ( 0.000000, 0.000000, -0.067120) 64 Ru ( 0.000000, 0.000000, 0.028375) 65 Ru ( 0.000000, 0.000000, -0.115828) 66 Ru ( 0.000000, 0.000000, -0.106873) 67 O ( 0.000000, 0.000000, -0.016898) 68 O ( 0.000000, 0.000000, -0.041982) 69 O ( 0.000000, 0.000000, -0.011039) 70 Ni ( 0.000000, 0.000000, 0.553523) 71 Ni ( 0.000000, 0.000000, 0.571791) 72 Ni ( 0.000000, 0.000000, 1.061038) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +392.111639 Potential: -544.081200 External: +0.000000 XC: -383.350034 Entropy (-ST): -1.632825 Local: +23.890815 -------------------------- Free energy: -513.061605 Extrapolated: -512.245193 Dipole-layer corrected work functions: 5.651063, 6.805401 eV Spin contamination: 2.855850 electrons Fermi level: -6.22823 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42727 0.29326 -6.23212 0.16990 0 338 -6.34538 0.25447 -6.17324 0.12196 0 339 -6.31550 0.23510 -6.16447 0.11526 0 340 -6.28548 0.21311 -6.11661 0.08224 1 337 -6.37460 0.27070 -6.23127 0.16920 1 338 -6.34957 0.25697 -6.19403 0.13844 1 339 -6.25557 0.18931 -6.13296 0.09278 1 340 -6.23800 0.17480 -6.10053 0.07269 No gap Forces in eV/Ang: 0 O -0.00507 0.00711 -0.37155 1 O -0.00530 -0.02469 0.41675 2 O -0.47251 0.00157 -0.67234 3 O 0.47636 -0.00034 -0.67260 4 O 0.00299 -0.05687 0.02325 5 O -0.06938 0.12478 0.57098 6 O 0.00353 0.00696 -0.07316 7 O -0.00165 -0.00030 -0.08741 8 O -0.00855 0.01643 0.01148 9 O -0.03708 0.01460 0.07116 10 O -0.02215 -0.03007 0.01070 11 O 0.03404 0.01316 -0.03937 12 O 0.03422 0.03480 0.01491 13 O 0.08858 -0.06644 -0.01899 14 O -0.00021 -0.00031 -0.35783 15 O -0.00088 0.01862 0.42314 16 O -0.47384 -0.00214 -0.67107 17 O 0.47656 -0.00319 -0.67070 18 O -0.02118 0.03089 0.00674 19 O -0.07407 -0.14013 0.34406 20 O -0.04881 -0.01396 -0.03331 21 O 0.04069 -0.01088 -0.06379 22 O 0.01104 0.00966 -0.00820 23 O 0.06223 -0.02031 0.01758 24 O 0.00493 0.00289 0.00418 25 O -0.02892 -0.00193 -0.01234 26 O 0.05322 0.02365 0.04097 27 O 0.19107 0.06039 0.01712 28 O -0.00534 -0.00245 -0.34413 29 O -0.00537 0.00350 0.39027 30 O -0.47196 0.00242 -0.67281 31 O 0.47435 0.00259 -0.66946 32 O 0.00185 -0.00954 0.02166 33 O -0.05564 0.00064 0.42205 34 O -0.04613 -0.00451 -0.03709 35 O 0.04461 0.00559 -0.05024 36 O -0.03198 0.04562 -0.05470 37 O -0.02544 0.02678 -0.08646 38 O 0.00471 -0.02899 0.06952 39 O 0.00010 -0.03291 0.01647 40 O -0.02265 0.00272 -0.00795 41 O -0.05257 -0.00732 0.03633 42 O -0.07602 -0.05087 0.04480 43 O -0.00013 0.00646 1.50917 44 O 0.00206 -0.00613 1.50280 45 O -0.00020 -0.00077 1.51889 46 Ru -0.00300 -0.00138 1.65961 47 Ru -0.00457 0.00197 -2.45546 48 Ru 0.01749 0.07228 0.27297 49 Ru 0.02222 -0.03877 -0.27998 50 Ru -0.00055 -0.03437 0.00216 51 Ru 0.02605 0.01259 -0.03040 52 Ru 0.10871 0.11476 -0.07461 53 Ru 0.01049 -0.01795 0.04458 54 Ru -0.00102 0.00101 1.65929 55 Ru -0.00812 0.00447 -2.44090 56 Ru 0.01369 -0.07051 0.30989 57 Ru 0.02624 0.04795 -0.34078 58 Ru -0.00344 0.01723 0.02414 59 Ru -0.02204 -0.04259 0.03530 60 Ru -0.23139 0.00056 -0.14478 61 Ru -0.00059 0.00059 1.65227 62 Ru -0.00106 -0.00530 -2.43779 63 Ru 0.01683 0.00185 0.28415 64 Ru 0.04145 -0.00966 -0.30604 65 Ru 0.01679 -0.02725 -0.00384 66 Ru 0.02129 0.03853 0.02007 67 O -0.08507 0.07186 0.01976 68 O -0.03222 -0.00885 0.02942 69 O 0.05405 -0.07106 -0.02350 70 Ni 0.00186 -0.04652 0.00808 71 Ni 0.03579 0.00065 -0.00967 72 Ni 0.04734 0.10150 0.18286 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196386 0.011790 20.164560 ( 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 0.011478 0.013040 23.375811 ( 0.0000, 0.0000, 0.0000) 9 O 3.198633 -0.003965 22.719513 ( 0.0000, 0.0000, 0.0000) 10 O 1.225567 1.558480 21.427354 ( 0.0000, 0.0000, 0.0000) 11 O 5.128030 1.561260 21.452485 ( 0.0000, 0.0000, 0.0000) 12 O 0.000457 0.145155 25.851923 ( 0.0000, 0.0000, 0.0000) 13 O 4.450599 1.570679 24.688245 ( 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 3.191859 3.094272 20.166297 ( 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 0.023471 3.134205 23.360984 ( 0.0000, 0.0000, 0.0000) 23 O 3.155052 3.121656 22.735549 ( 0.0000, 0.0000, 0.0000) 24 O 1.226191 4.646899 21.374845 ( 0.0000, 0.0000, 0.0000) 25 O 5.135526 4.653296 21.413956 ( 0.0000, 0.0000, 0.0000) 26 O 0.083679 3.118322 25.765440 ( 0.0000, 0.0000, 0.0000) 27 O 4.261928 4.625214 24.608212 ( 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 3.192499 6.214232 20.162146 ( 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 0.083275 6.168725 23.323411 ( 0.0000, 0.0000, 0.0000) 37 O 3.159853 6.208564 22.550384 ( 0.0000, 0.0000, 0.0000) 38 O 1.229885 7.784976 21.402929 ( 0.0000, 0.0000, 0.0000) 39 O 5.140787 7.772022 21.422363 ( 0.0000, 0.0000, 0.0000) 40 O 0.135589 6.127503 25.697037 ( 0.0000, 0.0000, 0.0000) 41 O 4.469289 7.742259 24.674518 ( 0.0000, 0.0000, 0.0000) 42 O 2.030967 7.724794 24.681676 ( 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 -0.017942 0.000192 21.459362 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.164844 1.547556 21.479200 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231694 -0.127837 24.927522 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.053754 1.576293 24.749375 ( 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 -0.021148 3.112104 21.433572 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.172762 4.630683 21.426477 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.263936 3.078062 24.907025 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.016945 6.213277 21.446337 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.180804 7.799574 21.424249 ( 0.0000, 0.0000, 0.0000) 67 O 2.893541 3.225373 26.541022 ( 0.0000, 0.0000, 0.0000) 68 O 3.223854 0.045347 26.601313 ( 0.0000, 0.0000, 0.0000) 69 O 2.019599 1.496595 24.632287 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.048991 7.739541 24.616071 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.092943 4.702589 24.559842 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.214769 6.206842 24.434976 ( 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 14:30:22 -3.55 +inf -512.252259 3 1 +3.0262 iter: 2 14:31:21 -4.11 -3.36 -512.327237 3 1 +3.0731 iter: 3 14:32:20 -4.23 -2.61 -512.260275 2 1 +3.0824 iter: 4 14:33:20 -4.74 -3.32 -512.249013 3 1 +3.0442 iter: 5 14:34:19 -5.42 -3.77 -512.250650 3 1 +3.0511 iter: 6 14:35:18 -5.65 -3.92 -512.249457 2 1 +3.0477 iter: 7 14:36:17 -5.92 -4.12 -512.249880 2 1 +3.0478 iter: 8 14:37:17 -6.38 -4.19 -512.249178 2 1 +3.0475 iter: 9 14:38:16 -6.70 -4.15 -512.250122 2 1 +3.0444 iter: 10 14:39:15 -6.50 -3.96 -512.249024 2 1 +3.0464 iter: 11 14:40:14 -6.32 -4.10 -512.250708 2 1 +3.0529 iter: 12 14:41:14 -6.45 -4.07 -512.250153 2 1 +3.0509 iter: 13 14:42:13 -6.83 -4.23 -512.249807 2 1 +3.0492 iter: 14 14:43:13 -7.03 -4.43 -512.249480 2 1 +3.0488 iter: 15 14:44:12 -7.36 -4.83 -512.249628 2 1 +3.0491 iter: 16 14:45:12 -7.72 -4.85 -512.249568 2 1 +3.0493 Converged after 16 iterations. Dipole moment: (-71.526176, -53.658082, -0.381778) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.046252) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002166) 1 O ( 0.000000, 0.000000, 0.025159) 2 O ( 0.000000, 0.000000, -0.010200) 3 O ( 0.000000, 0.000000, -0.009871) 4 O ( 0.000000, 0.000000, -0.012897) 5 O ( 0.000000, 0.000000, -0.001998) 6 O ( 0.000000, 0.000000, -0.000382) 7 O ( 0.000000, 0.000000, -0.000543) 8 O ( 0.000000, 0.000000, 0.002562) 9 O ( 0.000000, 0.000000, 0.004192) 10 O ( 0.000000, 0.000000, 0.004613) 11 O ( 0.000000, 0.000000, 0.003204) 12 O ( 0.000000, 0.000000, -0.214070) 13 O ( 0.000000, 0.000000, -0.004047) 14 O ( 0.000000, 0.000000, 0.001333) 15 O ( 0.000000, 0.000000, 0.025149) 16 O ( 0.000000, 0.000000, -0.008703) 17 O ( 0.000000, 0.000000, -0.008299) 18 O ( 0.000000, 0.000000, -0.009435) 19 O ( 0.000000, 0.000000, -0.006338) 20 O ( 0.000000, 0.000000, -0.000791) 21 O ( 0.000000, 0.000000, -0.001149) 22 O ( 0.000000, 0.000000, 0.023424) 23 O ( 0.000000, 0.000000, 0.004363) 24 O ( 0.000000, 0.000000, 0.000658) 25 O ( 0.000000, 0.000000, -0.000944) 26 O ( 0.000000, 0.000000, -0.133362) 27 O ( 0.000000, 0.000000, 0.059719) 28 O ( 0.000000, 0.000000, 0.000692) 29 O ( 0.000000, 0.000000, 0.024333) 30 O ( 0.000000, 0.000000, -0.008210) 31 O ( 0.000000, 0.000000, -0.008009) 32 O ( 0.000000, 0.000000, -0.007827) 33 O ( 0.000000, 0.000000, 0.000887) 34 O ( 0.000000, 0.000000, -0.000696) 35 O ( 0.000000, 0.000000, -0.000954) 36 O ( 0.000000, 0.000000, 0.032441) 37 O ( 0.000000, 0.000000, 0.045263) 38 O ( 0.000000, 0.000000, -0.001805) 39 O ( 0.000000, 0.000000, -0.001753) 40 O ( 0.000000, 0.000000, 0.258005) 41 O ( 0.000000, 0.000000, 0.090536) 42 O ( 0.000000, 0.000000, 0.054121) 43 O ( 0.000000, 0.000000, 0.138774) 44 O ( 0.000000, 0.000000, 0.137973) 45 O ( 0.000000, 0.000000, 0.135276) 46 Ru ( 0.000000, 0.000000, -0.141792) 47 Ru ( 0.000000, 0.000000, 0.573877) 48 Ru ( 0.000000, 0.000000, -0.061586) 49 Ru ( 0.000000, 0.000000, -0.004823) 50 Ru ( 0.000000, 0.000000, 0.106381) 51 Ru ( 0.000000, 0.000000, -0.027007) 52 Ru ( 0.000000, 0.000000, -0.023892) 53 Ru ( 0.000000, 0.000000, -0.871342) 54 Ru ( 0.000000, 0.000000, -0.145627) 55 Ru ( 0.000000, 0.000000, 0.558743) 56 Ru ( 0.000000, 0.000000, -0.079283) 57 Ru ( 0.000000, 0.000000, 0.025924) 58 Ru ( 0.000000, 0.000000, 0.085322) 59 Ru ( 0.000000, 0.000000, -0.042182) 60 Ru ( 0.000000, 0.000000, -0.053415) 61 Ru ( 0.000000, 0.000000, -0.105933) 62 Ru ( 0.000000, 0.000000, 0.551987) 63 Ru ( 0.000000, 0.000000, -0.067702) 64 Ru ( 0.000000, 0.000000, 0.028917) 65 Ru ( 0.000000, 0.000000, -0.116935) 66 Ru ( 0.000000, 0.000000, -0.108128) 67 O ( 0.000000, 0.000000, -0.016573) 68 O ( 0.000000, 0.000000, -0.042680) 69 O ( 0.000000, 0.000000, -0.011008) 70 Ni ( 0.000000, 0.000000, 0.565466) 71 Ni ( 0.000000, 0.000000, 0.570837) 72 Ni ( 0.000000, 0.000000, 1.062209) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.732390 Potential: -543.768393 External: +0.000000 XC: -383.293445 Entropy (-ST): -1.631654 Local: +23.895706 -------------------------- Free energy: -513.065395 Extrapolated: -512.249568 Dipole-layer corrected work functions: 5.650815, 6.809096 eV Spin contamination: 2.868028 electrons Fermi level: -6.22996 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42912 0.29330 -6.23310 0.16929 0 338 -6.34751 0.25472 -6.17524 0.12217 0 339 -6.31787 0.23555 -6.16637 0.11539 0 340 -6.28782 0.21359 -6.11825 0.08218 1 337 -6.37658 0.27083 -6.23245 0.16874 1 338 -6.35145 0.25706 -6.19554 0.13827 1 339 -6.25790 0.18981 -6.13463 0.09275 1 340 -6.24023 0.17522 -6.10205 0.07257 No gap Forces in eV/Ang: 0 O -0.00519 0.00717 -0.37209 1 O -0.00519 -0.02457 0.41690 2 O -0.47288 0.00159 -0.67221 3 O 0.47672 -0.00031 -0.67244 4 O 0.00188 -0.04156 0.00745 5 O -0.06958 0.12089 0.57016 6 O 0.00275 0.00660 -0.06961 7 O -0.00091 -0.00075 -0.08530 8 O -0.00681 0.00328 0.01278 9 O -0.02659 0.01056 0.05563 10 O -0.01732 -0.02948 0.01192 11 O 0.02158 0.00570 -0.03458 12 O 0.04296 0.04274 0.02040 13 O 0.05629 -0.01627 -0.00930 14 O -0.00033 -0.00068 -0.35834 15 O -0.00086 0.01848 0.42311 16 O -0.47403 -0.00225 -0.67084 17 O 0.47676 -0.00333 -0.67055 18 O -0.02073 0.02257 -0.00257 19 O -0.07450 -0.14084 0.34640 20 O -0.04891 -0.01352 -0.03189 21 O 0.04087 -0.00972 -0.06263 22 O 0.01292 0.00941 -0.00626 23 O 0.05173 -0.02109 0.02064 24 O 0.00175 0.00115 0.00100 25 O -0.02339 -0.00337 -0.01421 26 O 0.05478 0.01770 0.02801 27 O 0.11179 0.02100 0.01862 28 O -0.00539 -0.00285 -0.34475 29 O -0.00553 0.00335 0.39130 30 O -0.47204 0.00251 -0.67258 31 O 0.47450 0.00269 -0.66927 32 O -0.00426 -0.00991 0.00260 33 O -0.05504 0.00212 0.42123 34 O -0.04614 -0.00499 -0.03659 35 O 0.04448 0.00445 -0.04991 36 O -0.03400 0.02690 -0.04553 37 O -0.01562 0.02389 -0.01251 38 O -0.00079 -0.02266 0.06069 39 O 0.00404 -0.02893 0.01732 40 O -0.01910 -0.00016 -0.00999 41 O -0.02819 0.01035 0.03515 42 O -0.04673 -0.00705 0.04875 43 O -0.00009 0.00661 1.50938 44 O 0.00204 -0.00629 1.50296 45 O -0.00011 -0.00065 1.51932 46 Ru -0.00302 -0.00102 1.65927 47 Ru -0.00463 0.00236 -2.45482 48 Ru 0.01726 0.07084 0.27674 49 Ru 0.02237 -0.03764 -0.27907 50 Ru 0.00506 -0.02631 0.00945 51 Ru 0.02197 0.00761 -0.01597 52 Ru 0.08072 0.04895 -0.04633 53 Ru -0.00368 -0.01434 0.03641 54 Ru -0.00101 0.00080 1.65893 55 Ru -0.00810 0.00403 -2.43989 56 Ru 0.01371 -0.06919 0.31158 57 Ru 0.02629 0.04718 -0.34110 58 Ru -0.00161 0.01023 0.01799 59 Ru -0.00972 -0.02987 0.02447 60 Ru -0.11766 0.03651 -0.11456 61 Ru -0.00059 0.00040 1.65184 62 Ru -0.00116 -0.00516 -2.43658 63 Ru 0.01731 0.00170 0.29530 64 Ru 0.04146 -0.00996 -0.30566 65 Ru 0.00848 -0.02013 -0.00701 66 Ru 0.01637 0.02853 0.02281 67 O -0.09806 0.08483 -0.02259 68 O -0.02744 -0.00248 0.00924 69 O 0.02768 -0.05670 -0.02984 70 Ni -0.00357 -0.04174 0.01017 71 Ni 0.02648 0.00155 -0.00725 72 Ni 0.05602 0.07280 0.14071 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193608 0.006392 20.165712 ( 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 0.008827 0.010574 23.379547 ( 0.0000, 0.0000, 0.0000) 9 O 3.199868 -0.003402 22.723254 ( 0.0000, 0.0000, 0.0000) 10 O 1.220787 1.554555 21.429717 ( 0.0000, 0.0000, 0.0000) 11 O 5.128791 1.559942 21.453521 ( 0.0000, 0.0000, 0.0000) 12 O 0.006620 0.151636 25.862302 ( 0.0000, 0.0000, 0.0000) 13 O 4.458193 1.572316 24.700079 ( 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 3.190013 3.094587 20.167941 ( 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 0.024046 3.134819 23.360754 ( 0.0000, 0.0000, 0.0000) 23 O 3.153350 3.121324 22.729185 ( 0.0000, 0.0000, 0.0000) 24 O 1.223494 4.646192 21.369808 ( 0.0000, 0.0000, 0.0000) 25 O 5.131791 4.653221 21.409717 ( 0.0000, 0.0000, 0.0000) 26 O 0.095413 3.125792 25.765826 ( 0.0000, 0.0000, 0.0000) 27 O 4.271500 4.625622 24.604354 ( 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 3.192081 6.215616 20.167241 ( 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 0.085447 6.167190 23.319483 ( 0.0000, 0.0000, 0.0000) 37 O 3.159721 6.208283 22.551692 ( 0.0000, 0.0000, 0.0000) 38 O 1.230370 7.783021 21.406307 ( 0.0000, 0.0000, 0.0000) 39 O 5.139979 7.771728 21.421164 ( 0.0000, 0.0000, 0.0000) 40 O 0.143772 6.122282 25.696445 ( 0.0000, 0.0000, 0.0000) 41 O 4.474890 7.746240 24.684660 ( 0.0000, 0.0000, 0.0000) 42 O 2.031851 7.720990 24.687402 ( 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 -0.020064 -0.002548 21.461231 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.162725 1.544611 21.475139 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237110 -0.120790 24.927624 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058322 1.577872 24.756787 ( 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 -0.023881 3.111881 21.434126 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.168886 4.631135 21.427054 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.251806 3.077674 24.898083 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.017272 6.211080 21.444791 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.181001 7.800265 21.427937 ( 0.0000, 0.0000, 0.0000) 67 O 2.857695 3.238163 26.528714 ( 0.0000, 0.0000, 0.0000) 68 O 3.228159 0.046108 26.603259 ( 0.0000, 0.0000, 0.0000) 69 O 2.023117 1.490522 24.624102 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.056769 7.736912 24.620307 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.082487 4.700825 24.557300 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.225438 6.214525 24.443317 ( 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 14:47:26 -2.02 +inf -512.335415 3 1 +3.0440 iter: 2 14:48:26 -2.33 -2.61 -521.271987 3 1 +2.9692 iter: 3 14:49:25 -2.44 -1.65 -512.172551 3 1 +2.9811 iter: 4 14:50:25 -3.16 -2.83 -512.251842 3 1 +3.0418 iter: 5 14:51:24 -3.47 -2.94 -512.253520 3 1 +3.1105 iter: 6 14:52:24 -3.80 -3.14 -512.254243 3 1 +3.0681 iter: 7 14:53:23 -4.32 -3.29 -512.258075 3 1 +3.0816 iter: 8 14:54:23 -4.71 -3.42 -512.256717 2 1 +3.0765 iter: 9 14:55:22 -5.05 -3.47 -512.257263 2 1 +3.0786 iter: 10 14:56:21 -5.18 -3.58 -512.257506 2 1 +3.0900 iter: 11 14:57:20 -5.13 -3.29 -512.264739 2 1 +3.0835 iter: 12 14:58:19 -5.37 -3.31 -512.259082 3 1 +3.0685 iter: 13 14:59:18 -5.34 -3.46 -512.261090 3 1 +3.0879 iter: 14 15:00:18 -5.42 -3.53 -512.257638 2 1 +3.0874 iter: 15 15:01:17 -5.80 -4.07 -512.257468 2 1 +3.0874 iter: 16 15:02:16 -6.31 -4.13 -512.257492 2 1 +3.0868 iter: 17 15:03:16 -6.39 -4.15 -512.258203 2 1 +3.0879 iter: 18 15:04:15 -6.62 -4.06 -512.257935 2 1 +3.0935 iter: 19 15:05:14 -6.95 -4.16 -512.257975 2 1 +3.0903 iter: 20 15:06:14 -7.09 -4.19 -512.258251 2 1 +3.0919 iter: 21 15:07:13 -6.99 -4.22 -512.257505 2 1 +3.0917 iter: 22 15:08:13 -7.28 -4.24 -512.257905 2 1 +3.0923 iter: 23 15:09:12 -7.04 -4.41 -512.257915 2 1 +3.0934 iter: 24 15:10:11 -6.95 -4.50 -512.258340 2 1 +3.0909 iter: 25 15:11:10 -6.87 -4.08 -512.258367 2 1 +3.0965 iter: 26 15:12:09 -6.87 -4.39 -512.257877 2 1 +3.0963 iter: 27 15:13:09 -7.12 -4.55 -512.258141 2 1 +3.0973 iter: 28 15:14:07 -7.30 -4.78 -512.257599 2 1 +3.0958 iter: 29 15:15:06 -7.14 -4.33 -512.258141 2 1 +3.0980 iter: 30 15:16:06 -7.62 -5.08 -512.258159 2 1 +3.0988 Converged after 30 iterations. Dipole moment: (-72.651926, -53.454487, -0.383285) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.093215) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002241) 1 O ( 0.000000, 0.000000, 0.025207) 2 O ( 0.000000, 0.000000, -0.010157) 3 O ( 0.000000, 0.000000, -0.009826) 4 O ( 0.000000, 0.000000, -0.013290) 5 O ( 0.000000, 0.000000, -0.001825) 6 O ( 0.000000, 0.000000, -0.000424) 7 O ( 0.000000, 0.000000, -0.000624) 8 O ( 0.000000, 0.000000, 0.002871) 9 O ( 0.000000, 0.000000, 0.004232) 10 O ( 0.000000, 0.000000, 0.004593) 11 O ( 0.000000, 0.000000, 0.003299) 12 O ( 0.000000, 0.000000, -0.217006) 13 O ( 0.000000, 0.000000, -0.004001) 14 O ( 0.000000, 0.000000, 0.001374) 15 O ( 0.000000, 0.000000, 0.025125) 16 O ( 0.000000, 0.000000, -0.008693) 17 O ( 0.000000, 0.000000, -0.008302) 18 O ( 0.000000, 0.000000, -0.008642) 19 O ( 0.000000, 0.000000, -0.006335) 20 O ( 0.000000, 0.000000, -0.000821) 21 O ( 0.000000, 0.000000, -0.001230) 22 O ( 0.000000, 0.000000, 0.023781) 23 O ( 0.000000, 0.000000, 0.004516) 24 O ( 0.000000, 0.000000, 0.000648) 25 O ( 0.000000, 0.000000, -0.000864) 26 O ( 0.000000, 0.000000, -0.128128) 27 O ( 0.000000, 0.000000, 0.060996) 28 O ( 0.000000, 0.000000, 0.000714) 29 O ( 0.000000, 0.000000, 0.024255) 30 O ( 0.000000, 0.000000, -0.008196) 31 O ( 0.000000, 0.000000, -0.008013) 32 O ( 0.000000, 0.000000, -0.007798) 33 O ( 0.000000, 0.000000, 0.000852) 34 O ( 0.000000, 0.000000, -0.000713) 35 O ( 0.000000, 0.000000, -0.000975) 36 O ( 0.000000, 0.000000, 0.034777) 37 O ( 0.000000, 0.000000, 0.044471) 38 O ( 0.000000, 0.000000, -0.001727) 39 O ( 0.000000, 0.000000, -0.001653) 40 O ( 0.000000, 0.000000, 0.262204) 41 O ( 0.000000, 0.000000, 0.091495) 42 O ( 0.000000, 0.000000, 0.055609) 43 O ( 0.000000, 0.000000, 0.138382) 44 O ( 0.000000, 0.000000, 0.137407) 45 O ( 0.000000, 0.000000, 0.134596) 46 Ru ( 0.000000, 0.000000, -0.141695) 47 Ru ( 0.000000, 0.000000, 0.573397) 48 Ru ( 0.000000, 0.000000, -0.061242) 49 Ru ( 0.000000, 0.000000, -0.003517) 50 Ru ( 0.000000, 0.000000, 0.105606) 51 Ru ( 0.000000, 0.000000, -0.022569) 52 Ru ( 0.000000, 0.000000, -0.025543) 53 Ru ( 0.000000, 0.000000, -0.868131) 54 Ru ( 0.000000, 0.000000, -0.145237) 55 Ru ( 0.000000, 0.000000, 0.556209) 56 Ru ( 0.000000, 0.000000, -0.080431) 57 Ru ( 0.000000, 0.000000, 0.026019) 58 Ru ( 0.000000, 0.000000, 0.083131) 59 Ru ( 0.000000, 0.000000, -0.037755) 60 Ru ( 0.000000, 0.000000, -0.047564) 61 Ru ( 0.000000, 0.000000, -0.106393) 62 Ru ( 0.000000, 0.000000, 0.549318) 63 Ru ( 0.000000, 0.000000, -0.067856) 64 Ru ( 0.000000, 0.000000, 0.030055) 65 Ru ( 0.000000, 0.000000, -0.117430) 66 Ru ( 0.000000, 0.000000, -0.114950) 67 O ( 0.000000, 0.000000, -0.015569) 68 O ( 0.000000, 0.000000, -0.045189) 69 O ( 0.000000, 0.000000, -0.010509) 70 Ni ( 0.000000, 0.000000, 0.590498) 71 Ni ( 0.000000, 0.000000, 0.569725) 72 Ni ( 0.000000, 0.000000, 1.066736) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.439027 Potential: -542.693570 External: +0.000000 XC: -383.090615 Entropy (-ST): -1.631140 Local: +23.902569 -------------------------- Free energy: -513.073729 Extrapolated: -512.258159 Dipole-layer corrected work functions: 5.650963, 6.813819 eV Spin contamination: 2.862060 electrons Fermi level: -6.23239 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.43149 0.29328 -6.23246 0.16672 0 338 -6.34909 0.25420 -6.17744 0.12199 0 339 -6.32003 0.23536 -6.16857 0.11522 0 340 -6.29161 0.21462 -6.12011 0.08183 1 337 -6.37989 0.27127 -6.23154 0.16596 1 338 -6.35491 0.25766 -6.19738 0.13779 1 339 -6.26404 0.19282 -6.13581 0.09190 1 340 -6.24485 0.17704 -6.10477 0.07273 No gap Forces in eV/Ang: 0 O -0.00571 0.00757 -0.37328 1 O -0.00346 -0.02260 0.41988 2 O -0.47304 0.00135 -0.67243 3 O 0.47692 -0.00045 -0.67232 4 O 0.01775 0.00656 -0.04826 5 O -0.07251 0.10902 0.58374 6 O -0.00059 0.00556 -0.06179 7 O 0.00054 -0.00205 -0.08268 8 O 0.00985 0.00829 0.01881 9 O -0.01738 -0.00358 0.03800 10 O 0.01809 -0.02114 -0.00421 11 O -0.02194 -0.00023 -0.04154 12 O 0.05370 0.06693 -0.01915 13 O -0.08295 0.03560 -0.03521 14 O -0.00071 -0.00315 -0.35799 15 O -0.00042 0.01893 0.42281 16 O -0.47383 -0.00193 -0.67079 17 O 0.47672 -0.00324 -0.67040 18 O -0.02414 0.00313 -0.02922 19 O -0.08102 -0.14939 0.34678 20 O -0.05252 -0.01214 -0.02609 21 O 0.04324 -0.00653 -0.05906 22 O 0.03027 -0.01404 -0.00802 23 O 0.03369 -0.03130 0.07891 24 O 0.01542 -0.00565 0.04028 25 O -0.00993 -0.01013 0.00918 26 O 0.03343 -0.02170 0.01432 27 O -0.03395 -0.05097 0.06725 28 O -0.00608 -0.00385 -0.34631 29 O -0.00613 0.00154 0.39638 30 O -0.47141 0.00243 -0.67269 31 O 0.47430 0.00263 -0.66924 32 O -0.03011 -0.02263 -0.09687 33 O -0.05830 0.00559 0.40771 34 O -0.04560 -0.00796 -0.03643 35 O 0.04276 0.00031 -0.05408 36 O -0.04214 0.00622 -0.01689 37 O -0.01665 0.03310 0.06708 38 O -0.02608 -0.00253 0.03549 39 O 0.00635 -0.04834 0.03094 40 O -0.02751 0.00665 -0.00782 41 O -0.00953 0.00013 0.00627 42 O 0.04667 0.10293 0.04835 43 O -0.00024 0.00638 1.50863 44 O 0.00201 -0.00586 1.50109 45 O 0.00023 -0.00002 1.51897 46 Ru -0.00332 -0.00071 1.65964 47 Ru -0.00513 0.00390 -2.45327 48 Ru 0.01085 0.05006 0.27179 49 Ru 0.02692 -0.03507 -0.27554 50 Ru 0.03418 0.00238 0.03714 51 Ru 0.02006 0.00413 0.04822 52 Ru 0.06496 -0.10022 0.01887 53 Ru -0.05945 -0.01674 0.00121 54 Ru -0.00136 0.00050 1.65838 55 Ru -0.00867 0.00203 -2.43634 56 Ru 0.01294 -0.06486 0.31396 57 Ru 0.03079 0.04403 -0.34270 58 Ru -0.00625 -0.00987 0.00653 59 Ru 0.02485 0.01887 -0.01566 60 Ru 0.12340 0.15791 -0.03147 61 Ru -0.00090 0.00028 1.65133 62 Ru -0.00177 -0.00485 -2.43497 63 Ru 0.01924 0.01056 0.32802 64 Ru 0.04430 -0.00443 -0.30509 65 Ru -0.01358 0.00839 -0.01030 66 Ru -0.00035 -0.02373 0.01875 67 O -0.06666 0.07514 -0.17242 68 O -0.04784 0.01305 -0.01937 69 O -0.02584 -0.02064 -0.02291 70 Ni -0.03504 -0.05203 0.00441 71 Ni -0.04154 0.01302 0.00478 72 Ni 0.06378 -0.01286 0.06681 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193005 0.005142 20.165148 ( 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 0.008168 0.009891 23.380945 ( 0.0000, 0.0000, 0.0000) 9 O 3.200303 -0.003413 22.724690 ( 0.0000, 0.0000, 0.0000) 10 O 1.219762 1.553187 21.430255 ( 0.0000, 0.0000, 0.0000) 11 O 5.128575 1.559347 21.453329 ( 0.0000, 0.0000, 0.0000) 12 O 0.009100 0.154281 25.864983 ( 0.0000, 0.0000, 0.0000) 13 O 4.458612 1.573828 24.703521 ( 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 3.189225 3.094505 20.167995 ( 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 0.024391 3.134224 23.360506 ( 0.0000, 0.0000, 0.0000) 23 O 3.152990 3.120764 22.728022 ( 0.0000, 0.0000, 0.0000) 24 O 1.222932 4.645888 21.369003 ( 0.0000, 0.0000, 0.0000) 25 O 5.130676 4.653030 21.408569 ( 0.0000, 0.0000, 0.0000) 26 O 0.098766 3.127138 25.766255 ( 0.0000, 0.0000, 0.0000) 27 O 4.274158 4.625229 24.603606 ( 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 3.191470 6.215766 20.166957 ( 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 0.085273 6.166824 23.318130 ( 0.0000, 0.0000, 0.0000) 37 O 3.159670 6.208565 22.553429 ( 0.0000, 0.0000, 0.0000) 38 O 1.230116 7.782600 21.407351 ( 0.0000, 0.0000, 0.0000) 39 O 5.139785 7.771191 21.421007 ( 0.0000, 0.0000, 0.0000) 40 O 0.145150 6.121352 25.696362 ( 0.0000, 0.0000, 0.0000) 41 O 4.476441 7.747165 24.687163 ( 0.0000, 0.0000, 0.0000) 42 O 2.033216 7.721485 24.688788 ( 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 -0.020165 -0.003166 21.462248 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.162291 1.543646 21.474655 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.239303 -0.119972 24.927884 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058466 1.578090 24.758672 ( 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 -0.024817 3.111554 21.434217 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.168184 4.631813 21.426666 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.250221 3.080365 24.895028 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.017611 6.210685 21.444127 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.180967 7.799890 21.429058 ( 0.0000, 0.0000, 0.0000) 67 O 2.847088 3.242124 26.522507 ( 0.0000, 0.0000, 0.0000) 68 O 3.228919 0.046109 26.603427 ( 0.0000, 0.0000, 0.0000) 69 O 2.023366 1.489024 24.621482 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.058603 7.735473 24.621528 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.079290 4.700383 24.556603 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.229257 6.216075 24.449530 ( 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 15:18:20 -3.05 +inf -512.262854 2 1 +3.1228 iter: 2 15:19:19 -3.92 -3.63 -512.264193 3 1 +3.1085 iter: 3 15:20:18 -4.34 -3.50 -512.287677 2 1 +3.1167 iter: 4 15:21:17 -4.58 -2.80 -512.261864 2 1 +3.1251 iter: 5 15:22:17 -5.29 -3.57 -512.260874 2 1 +3.1177 iter: 6 15:23:16 -5.43 -3.49 -512.262460 2 1 +3.1268 iter: 7 15:24:15 -5.71 -3.79 -512.261873 3 1 +3.1186 iter: 8 15:25:14 -6.04 -3.95 -512.262175 2 1 +3.1201 iter: 9 15:26:13 -6.29 -4.02 -512.261364 2 1 +3.1186 iter: 10 15:27:13 -6.46 -4.08 -512.260918 2 1 +3.1184 iter: 11 15:28:12 -6.44 -3.84 -512.262690 2 1 +3.1190 iter: 12 15:29:11 -6.50 -3.92 -512.261441 2 1 +3.1190 iter: 13 15:30:10 -6.14 -4.17 -512.262054 2 1 +3.1192 iter: 14 15:31:09 -6.43 -4.13 -512.262175 2 1 +3.1234 iter: 15 15:32:09 -6.53 -4.27 -512.261982 2 1 +3.1219 iter: 16 15:33:09 -7.08 -4.35 -512.261783 2 1 +3.1225 iter: 17 15:34:08 -7.50 -4.69 -512.261913 2 1 +3.1225 Converged after 17 iterations. Dipole moment: (-72.937089, -53.335967, -0.382455) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.117949) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002274) 1 O ( 0.000000, 0.000000, 0.025208) 2 O ( 0.000000, 0.000000, -0.010284) 3 O ( 0.000000, 0.000000, -0.009950) 4 O ( 0.000000, 0.000000, -0.013341) 5 O ( 0.000000, 0.000000, -0.001807) 6 O ( 0.000000, 0.000000, -0.000424) 7 O ( 0.000000, 0.000000, -0.000633) 8 O ( 0.000000, 0.000000, 0.003200) 9 O ( 0.000000, 0.000000, 0.004446) 10 O ( 0.000000, 0.000000, 0.004599) 11 O ( 0.000000, 0.000000, 0.003332) 12 O ( 0.000000, 0.000000, -0.218726) 13 O ( 0.000000, 0.000000, -0.003913) 14 O ( 0.000000, 0.000000, 0.001389) 15 O ( 0.000000, 0.000000, 0.025098) 16 O ( 0.000000, 0.000000, -0.008819) 17 O ( 0.000000, 0.000000, -0.008430) 18 O ( 0.000000, 0.000000, -0.008338) 19 O ( 0.000000, 0.000000, -0.006415) 20 O ( 0.000000, 0.000000, -0.000830) 21 O ( 0.000000, 0.000000, -0.001248) 22 O ( 0.000000, 0.000000, 0.024259) 23 O ( 0.000000, 0.000000, 0.004757) 24 O ( 0.000000, 0.000000, 0.000666) 25 O ( 0.000000, 0.000000, -0.000846) 26 O ( 0.000000, 0.000000, -0.127436) 27 O ( 0.000000, 0.000000, 0.060752) 28 O ( 0.000000, 0.000000, 0.000722) 29 O ( 0.000000, 0.000000, 0.024259) 30 O ( 0.000000, 0.000000, -0.008318) 31 O ( 0.000000, 0.000000, -0.008139) 32 O ( 0.000000, 0.000000, -0.007781) 33 O ( 0.000000, 0.000000, 0.000833) 34 O ( 0.000000, 0.000000, -0.000709) 35 O ( 0.000000, 0.000000, -0.000974) 36 O ( 0.000000, 0.000000, 0.035875) 37 O ( 0.000000, 0.000000, 0.044722) 38 O ( 0.000000, 0.000000, -0.001714) 39 O ( 0.000000, 0.000000, -0.001667) 40 O ( 0.000000, 0.000000, 0.262666) 41 O ( 0.000000, 0.000000, 0.091978) 42 O ( 0.000000, 0.000000, 0.056268) 43 O ( 0.000000, 0.000000, 0.139179) 44 O ( 0.000000, 0.000000, 0.138129) 45 O ( 0.000000, 0.000000, 0.135244) 46 Ru ( 0.000000, 0.000000, -0.143380) 47 Ru ( 0.000000, 0.000000, 0.576625) 48 Ru ( 0.000000, 0.000000, -0.061678) 49 Ru ( 0.000000, 0.000000, -0.002898) 50 Ru ( 0.000000, 0.000000, 0.106127) 51 Ru ( 0.000000, 0.000000, -0.020658) 52 Ru ( 0.000000, 0.000000, -0.026219) 53 Ru ( 0.000000, 0.000000, -0.870598) 54 Ru ( 0.000000, 0.000000, -0.146806) 55 Ru ( 0.000000, 0.000000, 0.558469) 56 Ru ( 0.000000, 0.000000, -0.081691) 57 Ru ( 0.000000, 0.000000, 0.026136) 58 Ru ( 0.000000, 0.000000, 0.082385) 59 Ru ( 0.000000, 0.000000, -0.033929) 60 Ru ( 0.000000, 0.000000, -0.045874) 61 Ru ( 0.000000, 0.000000, -0.107922) 62 Ru ( 0.000000, 0.000000, 0.551534) 63 Ru ( 0.000000, 0.000000, -0.068196) 64 Ru ( 0.000000, 0.000000, 0.030612) 65 Ru ( 0.000000, 0.000000, -0.117693) 66 Ru ( 0.000000, 0.000000, -0.116501) 67 O ( 0.000000, 0.000000, -0.014999) 68 O ( 0.000000, 0.000000, -0.046220) 69 O ( 0.000000, 0.000000, -0.010620) 70 Ni ( 0.000000, 0.000000, 0.603266) 71 Ni ( 0.000000, 0.000000, 0.569360) 72 Ni ( 0.000000, 0.000000, 1.069103) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.384049 Potential: -542.642286 External: +0.000000 XC: -383.086479 Entropy (-ST): -1.630085 Local: +23.897845 -------------------------- Free energy: -513.076955 Extrapolated: -512.261913 Dipole-layer corrected work functions: 5.650084, 6.810418 eV Spin contamination: 2.869006 electrons Fermi level: -6.23025 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42968 0.29340 -6.22930 0.16587 0 338 -6.34777 0.25470 -6.17547 0.12212 0 339 -6.31817 0.23555 -6.16613 0.11499 0 340 -6.29042 0.21535 -6.11754 0.08156 1 337 -6.37817 0.27148 -6.22836 0.16509 1 338 -6.35326 0.25794 -6.19474 0.13738 1 339 -6.26281 0.19356 -6.13318 0.09158 1 340 -6.24349 0.17769 -6.10273 0.07279 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00599 0.00765 -0.37355 1 O -0.00317 -0.02240 0.41940 2 O -0.47301 0.00128 -0.67196 3 O 0.47691 -0.00047 -0.67179 4 O 0.02231 0.01538 -0.03514 5 O -0.07306 0.10398 0.58987 6 O -0.00101 0.00583 -0.05894 7 O 0.00066 -0.00200 -0.08220 8 O 0.00262 0.00015 0.02135 9 O -0.00905 -0.01434 0.02067 10 O 0.02937 -0.01795 -0.01027 11 O -0.02647 -0.00263 -0.04000 12 O 0.04956 0.05313 -0.01414 13 O -0.09934 0.04382 -0.03423 14 O -0.00081 -0.00391 -0.35749 15 O -0.00001 0.01927 0.42120 16 O -0.47350 -0.00200 -0.67029 17 O 0.47647 -0.00335 -0.66991 18 O -0.02152 -0.00089 -0.02569 19 O -0.08371 -0.15301 0.34706 20 O -0.05267 -0.01265 -0.02457 21 O 0.04304 -0.00646 -0.05986 22 O 0.02766 -0.01302 -0.00742 23 O 0.03254 -0.01407 0.08457 24 O 0.01586 -0.00871 0.04729 25 O -0.00008 -0.01012 0.01840 26 O 0.02014 -0.02705 0.00604 27 O -0.03793 -0.02805 0.06758 28 O -0.00620 -0.00403 -0.34560 29 O -0.00595 0.00134 0.39605 30 O -0.47097 0.00258 -0.67218 31 O 0.47394 0.00273 -0.66873 32 O -0.02726 -0.02141 -0.07940 33 O -0.05948 0.00758 0.40397 34 O -0.04413 -0.00872 -0.03711 35 O 0.04098 -0.00065 -0.05620 36 O -0.04792 0.00041 -0.00623 37 O -0.01710 0.02549 0.10369 38 O -0.02303 0.00332 0.02754 39 O 0.00430 -0.04518 0.03354 40 O -0.01905 0.00212 -0.00715 41 O 0.02398 -0.00451 0.01039 42 O 0.05478 0.09826 0.04154 43 O -0.00019 0.00675 1.51064 44 O 0.00203 -0.00599 1.50274 45 O 0.00034 0.00005 1.52123 46 Ru -0.00341 -0.00038 1.65973 47 Ru -0.00537 0.00419 -2.45101 48 Ru 0.01039 0.04728 0.27132 49 Ru 0.02758 -0.03520 -0.27187 50 Ru 0.02490 0.00303 0.03409 51 Ru 0.01568 0.00009 0.05477 52 Ru 0.02486 -0.08693 0.01935 53 Ru -0.05000 -0.00328 -0.01062 54 Ru -0.00142 0.00012 1.65818 55 Ru -0.00902 0.00127 -2.43317 56 Ru 0.01222 -0.06608 0.31811 57 Ru 0.03216 0.04263 -0.34358 58 Ru 0.00374 -0.01033 0.00277 59 Ru 0.02466 0.01432 -0.00136 60 Ru 0.16465 0.10433 -0.05807 61 Ru -0.00096 0.00030 1.65098 62 Ru -0.00190 -0.00445 -2.43249 63 Ru 0.01892 0.01217 0.32752 64 Ru 0.04450 -0.00215 -0.30266 65 Ru -0.01696 0.00542 -0.00403 66 Ru -0.00593 -0.01221 0.02025 67 O -0.04026 0.07935 -0.14495 68 O -0.04547 0.02330 -0.00911 69 O -0.01838 -0.00961 -0.02104 70 Ni -0.03844 -0.03962 -0.00104 71 Ni -0.05724 0.01134 0.00546 72 Ni 0.05168 -0.02716 0.00335 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192579 0.002895 20.163411 ( 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 0.006658 0.008657 23.383922 ( 0.0000, 0.0000, 0.0000) 9 O 3.200879 -0.003710 22.727648 ( 0.0000, 0.0000, 0.0000) 10 O 1.219028 1.550062 21.430715 ( 0.0000, 0.0000, 0.0000) 11 O 5.127683 1.558118 21.451426 ( 0.0000, 0.0000, 0.0000) 12 O 0.014632 0.159360 25.869038 ( 0.0000, 0.0000, 0.0000) 13 O 4.456265 1.577479 24.708293 ( 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 3.187271 3.094594 20.167470 ( 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 0.025672 3.132628 23.360093 ( 0.0000, 0.0000, 0.0000) 23 O 3.153416 3.119752 22.728172 ( 0.0000, 0.0000, 0.0000) 24 O 1.222585 4.645135 21.369447 ( 0.0000, 0.0000, 0.0000) 25 O 5.128977 4.652349 21.406942 ( 0.0000, 0.0000, 0.0000) 26 O 0.104347 3.128294 25.767597 ( 0.0000, 0.0000, 0.0000) 27 O 4.278482 4.624807 24.604383 ( 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 3.189709 6.215580 20.164820 ( 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 0.082848 6.166209 23.315634 ( 0.0000, 0.0000, 0.0000) 37 O 3.159267 6.209556 22.561002 ( 0.0000, 0.0000, 0.0000) 38 O 1.229231 7.781887 21.410091 ( 0.0000, 0.0000, 0.0000) 39 O 5.139619 7.769090 21.421502 ( 0.0000, 0.0000, 0.0000) 40 O 0.146077 6.120274 25.696080 ( 0.0000, 0.0000, 0.0000) 41 O 4.479706 7.749028 24.691374 ( 0.0000, 0.0000, 0.0000) 42 O 2.036512 7.724714 24.691836 ( 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 -0.019587 -0.004304 21.464689 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.162112 1.541948 21.474940 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242721 -0.120249 24.927849 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.057203 1.578283 24.761665 ( 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 -0.026065 3.110599 21.434456 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.167786 4.633622 21.426546 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.252679 3.087506 24.886832 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.018504 6.210022 21.442809 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.180872 7.798719 21.432203 ( 0.0000, 0.0000, 0.0000) 67 O 2.830007 3.251170 26.507594 ( 0.0000, 0.0000, 0.0000) 68 O 3.228740 0.045862 26.603129 ( 0.0000, 0.0000, 0.0000) 69 O 2.022900 1.486770 24.616518 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.060263 7.732277 24.623173 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.074651 4.699935 24.555527 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.237616 6.218431 24.463813 ( 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 15:36:21 -2.40 +inf -512.488996 3 1 +3.2059 iter: 2 15:37:20 -2.12 -2.40 -533.570203 3 1 +2.8840 iter: 3 15:38:20 -2.22 -1.47 -512.296778 4 1 +2.4370 iter: 4 15:39:19 -2.87 -2.42 -512.224084 3 1 +2.9033 iter: 5 15:40:18 -3.20 -3.14 -512.260083 3 1 +3.0202 iter: 6 15:41:17 -3.64 -2.97 -512.268401 3 1 +3.1140 iter: 7 15:42:17 -4.12 -3.10 -512.273124 2 1 +3.1377 iter: 8 15:43:16 -4.65 -3.34 -512.273804 1 1 +3.1525 iter: 9 15:44:15 -4.98 -3.33 -512.268538 3 1 +3.1519 iter: 10 15:45:14 -5.41 -3.56 -512.271361 2 1 +3.1575 iter: 11 15:46:13 -5.37 -3.44 -512.266027 3 1 +3.1484 iter: 12 15:47:12 -5.69 -3.65 -512.266779 2 1 +3.1460 iter: 13 15:48:12 -5.74 -3.74 -512.267405 3 1 +3.1611 iter: 14 15:49:11 -5.63 -3.49 -512.268148 3 1 +3.1522 iter: 15 15:50:10 -5.64 -3.74 -512.270349 2 1 +3.1625 iter: 16 15:51:09 -5.54 -3.59 -512.265655 3 1 +3.1523 iter: 17 15:52:08 -5.68 -3.72 -512.267717 2 1 +3.1573 iter: 18 15:53:07 -5.78 -3.98 -512.266367 2 1 +3.1570 iter: 19 15:54:06 -5.95 -4.00 -512.267508 2 1 +3.1549 iter: 20 15:55:05 -6.25 -3.94 -512.267204 2 1 +3.1620 iter: 21 15:56:05 -6.78 -4.29 -512.267139 2 1 +3.1627 iter: 22 15:57:04 -6.83 -4.33 -512.266990 2 1 +3.1636 iter: 23 15:58:03 -7.00 -4.44 -512.266565 2 1 +3.1640 iter: 24 15:59:02 -7.07 -4.19 -512.267289 2 1 +3.1642 iter: 25 16:00:01 -7.37 -4.43 -512.267174 2 1 +3.1653 iter: 26 16:01:00 -7.26 -4.54 -512.267193 2 1 +3.1662 iter: 27 16:01:59 -7.38 -4.54 -512.267312 2 1 +3.1692 iter: 28 16:02:58 -7.37 -4.50 -512.267263 2 1 +3.1698 iter: 29 16:03:57 -7.58 -4.77 -512.267508 2 1 +3.1705 Converged after 29 iterations. Dipole moment: (-73.326833, -52.972646, -0.379423) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.163082) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002372) 1 O ( 0.000000, 0.000000, 0.025227) 2 O ( 0.000000, 0.000000, -0.010174) 3 O ( 0.000000, 0.000000, -0.009844) 4 O ( 0.000000, 0.000000, -0.013306) 5 O ( 0.000000, 0.000000, -0.001774) 6 O ( 0.000000, 0.000000, -0.000389) 7 O ( 0.000000, 0.000000, -0.000603) 8 O ( 0.000000, 0.000000, 0.003539) 9 O ( 0.000000, 0.000000, 0.004582) 10 O ( 0.000000, 0.000000, 0.004534) 11 O ( 0.000000, 0.000000, 0.003378) 12 O ( 0.000000, 0.000000, -0.218887) 13 O ( 0.000000, 0.000000, -0.003616) 14 O ( 0.000000, 0.000000, 0.001440) 15 O ( 0.000000, 0.000000, 0.025051) 16 O ( 0.000000, 0.000000, -0.008728) 17 O ( 0.000000, 0.000000, -0.008346) 18 O ( 0.000000, 0.000000, -0.007703) 19 O ( 0.000000, 0.000000, -0.006541) 20 O ( 0.000000, 0.000000, -0.000814) 21 O ( 0.000000, 0.000000, -0.001246) 22 O ( 0.000000, 0.000000, 0.024739) 23 O ( 0.000000, 0.000000, 0.005164) 24 O ( 0.000000, 0.000000, 0.000708) 25 O ( 0.000000, 0.000000, -0.000745) 26 O ( 0.000000, 0.000000, -0.123295) 27 O ( 0.000000, 0.000000, 0.059133) 28 O ( 0.000000, 0.000000, 0.000786) 29 O ( 0.000000, 0.000000, 0.024324) 30 O ( 0.000000, 0.000000, -0.008218) 31 O ( 0.000000, 0.000000, -0.008050) 32 O ( 0.000000, 0.000000, -0.007622) 33 O ( 0.000000, 0.000000, 0.000765) 34 O ( 0.000000, 0.000000, -0.000669) 35 O ( 0.000000, 0.000000, -0.000937) 36 O ( 0.000000, 0.000000, 0.038002) 37 O ( 0.000000, 0.000000, 0.045475) 38 O ( 0.000000, 0.000000, -0.001602) 39 O ( 0.000000, 0.000000, -0.001677) 40 O ( 0.000000, 0.000000, 0.261455) 41 O ( 0.000000, 0.000000, 0.092619) 42 O ( 0.000000, 0.000000, 0.056783) 43 O ( 0.000000, 0.000000, 0.138282) 44 O ( 0.000000, 0.000000, 0.137127) 45 O ( 0.000000, 0.000000, 0.134174) 46 Ru ( 0.000000, 0.000000, -0.142121) 47 Ru ( 0.000000, 0.000000, 0.573774) 48 Ru ( 0.000000, 0.000000, -0.060983) 49 Ru ( 0.000000, 0.000000, -0.002069) 50 Ru ( 0.000000, 0.000000, 0.106355) 51 Ru ( 0.000000, 0.000000, -0.019745) 52 Ru ( 0.000000, 0.000000, -0.025260) 53 Ru ( 0.000000, 0.000000, -0.865294) 54 Ru ( 0.000000, 0.000000, -0.145514) 55 Ru ( 0.000000, 0.000000, 0.554669) 56 Ru ( 0.000000, 0.000000, -0.082229) 57 Ru ( 0.000000, 0.000000, 0.025899) 58 Ru ( 0.000000, 0.000000, 0.080471) 59 Ru ( 0.000000, 0.000000, -0.025369) 60 Ru ( 0.000000, 0.000000, -0.044070) 61 Ru ( 0.000000, 0.000000, -0.106935) 62 Ru ( 0.000000, 0.000000, 0.547862) 63 Ru ( 0.000000, 0.000000, -0.067029) 64 Ru ( 0.000000, 0.000000, 0.030890) 65 Ru ( 0.000000, 0.000000, -0.117265) 66 Ru ( 0.000000, 0.000000, -0.116350) 67 O ( 0.000000, 0.000000, -0.013547) 68 O ( 0.000000, 0.000000, -0.046186) 69 O ( 0.000000, 0.000000, -0.011068) 70 Ni ( 0.000000, 0.000000, 0.623218) 71 Ni ( 0.000000, 0.000000, 0.567532) 72 Ni ( 0.000000, 0.000000, 1.072478) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.554287 Potential: -542.781856 External: +0.000000 XC: -383.114396 Entropy (-ST): -1.630885 Local: +23.889899 -------------------------- Free energy: -513.082950 Extrapolated: -512.267508 Dipole-layer corrected work functions: 5.650724, 6.801861 eV Spin contamination: 2.843166 electrons Fermi level: -6.22629 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42568 0.29339 -6.22404 0.16479 0 338 -6.34672 0.25643 -6.17061 0.12143 0 339 -6.31503 0.23611 -6.16088 0.11402 0 340 -6.28890 0.21720 -6.11297 0.08119 1 337 -6.37492 0.27184 -6.22292 0.16386 1 338 -6.35082 0.25883 -6.18995 0.13671 1 339 -6.26085 0.19518 -6.12804 0.09079 1 340 -6.24021 0.17825 -6.09858 0.07268 Gap: 0.012 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00627 0.00773 -0.37187 1 O -0.00311 -0.02205 0.41897 2 O -0.47250 0.00123 -0.67343 3 O 0.47646 -0.00037 -0.67316 4 O 0.02874 0.02413 0.01723 5 O -0.07074 0.09499 0.60103 6 O -0.00128 0.00687 -0.05851 7 O 0.00020 -0.00249 -0.08389 8 O -0.00530 -0.00156 0.00474 9 O 0.00213 -0.02440 -0.01201 10 O 0.03933 -0.00395 -0.00549 11 O -0.01117 0.00043 -0.02272 12 O 0.01521 0.02164 0.00772 13 O -0.04450 0.03131 -0.03702 14 O -0.00077 -0.00526 -0.35561 15 O 0.00132 0.01977 0.41976 16 O -0.47269 -0.00176 -0.67180 17 O 0.47577 -0.00316 -0.67125 18 O -0.00508 0.00104 0.00817 19 O -0.08631 -0.15470 0.34831 20 O -0.05296 -0.01414 -0.02406 21 O 0.04167 -0.00751 -0.06275 22 O 0.01627 -0.00734 -0.00186 23 O 0.04155 0.00540 0.06413 24 O 0.01807 -0.00836 0.04317 25 O 0.01423 -0.00696 0.03206 26 O 0.00329 -0.02453 -0.01020 27 O 0.02089 0.06002 0.04828 28 O -0.00616 -0.00403 -0.34522 29 O -0.00521 0.00140 0.39552 30 O -0.47016 0.00238 -0.67362 31 O 0.47313 0.00240 -0.67011 32 O -0.00529 -0.01130 0.01561 33 O -0.05982 0.00783 0.39982 34 O -0.04130 -0.00998 -0.03984 35 O 0.03792 -0.00065 -0.06042 36 O -0.03776 -0.01717 0.01512 37 O -0.01904 0.01437 0.06407 38 O -0.00310 0.01116 0.00347 39 O -0.00398 -0.03541 0.03418 40 O 0.00370 -0.00301 -0.00038 41 O 0.06206 -0.02542 0.03114 42 O 0.04573 0.02039 0.02875 43 O -0.00003 0.00699 1.50909 44 O 0.00210 -0.00577 1.50054 45 O 0.00041 0.00017 1.51983 46 Ru -0.00352 -0.00065 1.66032 47 Ru -0.00579 0.00451 -2.45467 48 Ru 0.00976 0.04030 0.27074 49 Ru 0.02856 -0.03707 -0.26796 50 Ru 0.00061 0.00665 0.01447 51 Ru -0.00001 -0.00548 0.03769 52 Ru -0.07284 0.01519 0.03593 53 Ru 0.03049 0.02786 -0.01888 54 Ru -0.00148 0.00037 1.65856 55 Ru -0.00976 0.00099 -2.43638 56 Ru 0.00723 -0.06490 0.32410 57 Ru 0.03520 0.03904 -0.34577 58 Ru 0.02410 -0.01467 -0.01126 59 Ru 0.00889 0.00962 0.00853 60 Ru 0.05339 -0.02660 -0.09191 61 Ru -0.00101 0.00029 1.65143 62 Ru -0.00192 -0.00479 -2.43758 63 Ru 0.01586 0.01239 0.31745 64 Ru 0.04437 0.00565 -0.30141 65 Ru -0.00608 -0.01591 0.00005 66 Ru -0.01820 -0.00666 0.00375 67 O -0.03821 0.09747 -0.05811 68 O -0.03920 0.03724 0.00780 69 O -0.00409 0.01360 0.00218 70 Ni -0.01753 -0.00976 -0.00682 71 Ni -0.05221 -0.00672 0.00781 72 Ni -0.00950 -0.02790 -0.09829 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192378 0.001398 20.162850 ( 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 0.005530 0.007584 23.386638 ( 0.0000, 0.0000, 0.0000) 9 O 3.201439 -0.004428 22.729955 ( 0.0000, 0.0000, 0.0000) 10 O 1.218246 1.547636 21.431447 ( 0.0000, 0.0000, 0.0000) 11 O 5.126696 1.557362 21.450622 ( 0.0000, 0.0000, 0.0000) 12 O 0.019385 0.165103 25.873882 ( 0.0000, 0.0000, 0.0000) 13 O 4.455953 1.580464 24.712956 ( 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 3.185633 3.094496 20.167638 ( 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 0.027103 3.132138 23.359671 ( 0.0000, 0.0000, 0.0000) 23 O 3.153692 3.119189 22.728558 ( 0.0000, 0.0000, 0.0000) 24 O 1.222036 4.644348 21.369148 ( 0.0000, 0.0000, 0.0000) 25 O 5.127314 4.651870 21.406033 ( 0.0000, 0.0000, 0.0000) 26 O 0.110947 3.130830 25.767708 ( 0.0000, 0.0000, 0.0000) 27 O 4.282086 4.624910 24.605318 ( 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 3.188421 6.215418 20.164423 ( 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 0.082297 6.164882 23.313881 ( 0.0000, 0.0000, 0.0000) 37 O 3.158196 6.210476 22.565269 ( 0.0000, 0.0000, 0.0000) 38 O 1.228512 7.781385 21.412218 ( 0.0000, 0.0000, 0.0000) 39 O 5.139148 7.766911 21.422441 ( 0.0000, 0.0000, 0.0000) 40 O 0.149986 6.117635 25.695716 ( 0.0000, 0.0000, 0.0000) 41 O 4.484379 7.749997 24.697340 ( 0.0000, 0.0000, 0.0000) 42 O 2.040281 7.726204 24.696378 ( 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 -0.019822 -0.005211 21.467077 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.161261 1.540303 21.475517 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.245319 -0.119353 24.929671 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058563 1.579546 24.764437 ( 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 -0.027199 3.109777 21.434465 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.166659 4.634747 21.426168 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.252485 3.090442 24.879821 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.019423 6.208947 21.441839 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.180253 7.798139 21.434188 ( 0.0000, 0.0000, 0.0000) 67 O 2.808879 3.261175 26.495284 ( 0.0000, 0.0000, 0.0000) 68 O 3.228987 0.047813 26.604275 ( 0.0000, 0.0000, 0.0000) 69 O 2.023869 1.483757 24.611844 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.063088 7.729479 24.625353 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.072186 4.699210 24.554423 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.244188 6.220403 24.465394 ( 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 16:06:11 -2.57 +inf -512.350318 3 1 +3.2218 iter: 2 16:07:10 -2.49 -2.60 -521.421342 3 1 +2.9403 iter: 3 16:08:09 -2.51 -1.64 -512.214988 3 1 +2.8996 iter: 4 16:09:09 -3.23 -2.67 -512.262321 3 1 +3.0988 iter: 5 16:10:08 -3.54 -2.96 -512.263662 3 1 +3.1439 iter: 6 16:11:07 -3.86 -3.28 -512.269297 3 1 +3.1925 iter: 7 16:12:06 -4.27 -3.58 -512.268664 3 1 +3.1929 iter: 8 16:13:05 -4.73 -3.68 -512.269791 2 1 +3.1955 iter: 9 16:14:05 -5.07 -3.71 -512.269793 2 1 +3.1998 iter: 10 16:15:04 -5.32 -3.84 -512.278286 2 1 +3.2009 iter: 11 16:16:03 -5.54 -3.32 -512.271850 2 1 +3.2073 iter: 12 16:17:03 -6.19 -3.78 -512.271329 2 1 +3.2015 iter: 13 16:18:03 -6.68 -3.75 -512.272119 2 1 +3.2053 iter: 14 16:19:02 -6.13 -3.73 -512.269980 2 1 +3.1999 iter: 15 16:20:01 -5.98 -4.03 -512.270896 2 1 +3.2013 iter: 16 16:21:00 -5.85 -4.00 -512.270782 2 1 +3.2039 iter: 17 16:21:59 -6.38 -4.18 -512.270443 2 1 +3.2067 iter: 18 16:22:58 -6.94 -4.37 -512.270890 2 1 +3.2048 iter: 19 16:23:57 -7.06 -4.14 -512.270424 2 1 +3.2064 iter: 20 16:24:56 -7.47 -4.55 -512.270593 2 1 +3.2074 Converged after 20 iterations. Dipole moment: (-73.817422, -52.856623, -0.378228) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.200002) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002412) 1 O ( 0.000000, 0.000000, 0.025342) 2 O ( 0.000000, 0.000000, -0.010043) 3 O ( 0.000000, 0.000000, -0.009712) 4 O ( 0.000000, 0.000000, -0.013352) 5 O ( 0.000000, 0.000000, -0.001733) 6 O ( 0.000000, 0.000000, -0.000383) 7 O ( 0.000000, 0.000000, -0.000600) 8 O ( 0.000000, 0.000000, 0.003630) 9 O ( 0.000000, 0.000000, 0.004552) 10 O ( 0.000000, 0.000000, 0.004480) 11 O ( 0.000000, 0.000000, 0.003375) 12 O ( 0.000000, 0.000000, -0.218794) 13 O ( 0.000000, 0.000000, -0.003416) 14 O ( 0.000000, 0.000000, 0.001450) 15 O ( 0.000000, 0.000000, 0.025118) 16 O ( 0.000000, 0.000000, -0.008613) 17 O ( 0.000000, 0.000000, -0.008237) 18 O ( 0.000000, 0.000000, -0.007339) 19 O ( 0.000000, 0.000000, -0.006538) 20 O ( 0.000000, 0.000000, -0.000817) 21 O ( 0.000000, 0.000000, -0.001261) 22 O ( 0.000000, 0.000000, 0.024690) 23 O ( 0.000000, 0.000000, 0.005358) 24 O ( 0.000000, 0.000000, 0.000708) 25 O ( 0.000000, 0.000000, -0.000682) 26 O ( 0.000000, 0.000000, -0.119817) 27 O ( 0.000000, 0.000000, 0.058600) 28 O ( 0.000000, 0.000000, 0.000795) 29 O ( 0.000000, 0.000000, 0.024449) 30 O ( 0.000000, 0.000000, -0.008094) 31 O ( 0.000000, 0.000000, -0.007930) 32 O ( 0.000000, 0.000000, -0.007508) 33 O ( 0.000000, 0.000000, 0.000728) 34 O ( 0.000000, 0.000000, -0.000662) 35 O ( 0.000000, 0.000000, -0.000933) 36 O ( 0.000000, 0.000000, 0.039714) 37 O ( 0.000000, 0.000000, 0.045763) 38 O ( 0.000000, 0.000000, -0.001533) 39 O ( 0.000000, 0.000000, -0.001681) 40 O ( 0.000000, 0.000000, 0.263537) 41 O ( 0.000000, 0.000000, 0.093364) 42 O ( 0.000000, 0.000000, 0.056924) 43 O ( 0.000000, 0.000000, 0.137599) 44 O ( 0.000000, 0.000000, 0.136395) 45 O ( 0.000000, 0.000000, 0.133371) 46 Ru ( 0.000000, 0.000000, -0.141010) 47 Ru ( 0.000000, 0.000000, 0.572497) 48 Ru ( 0.000000, 0.000000, -0.060505) 49 Ru ( 0.000000, 0.000000, -0.001440) 50 Ru ( 0.000000, 0.000000, 0.106731) 51 Ru ( 0.000000, 0.000000, -0.019349) 52 Ru ( 0.000000, 0.000000, -0.024737) 53 Ru ( 0.000000, 0.000000, -0.861417) 54 Ru ( 0.000000, 0.000000, -0.144448) 55 Ru ( 0.000000, 0.000000, 0.552872) 56 Ru ( 0.000000, 0.000000, -0.082699) 57 Ru ( 0.000000, 0.000000, 0.025659) 58 Ru ( 0.000000, 0.000000, 0.078535) 59 Ru ( 0.000000, 0.000000, -0.019310) 60 Ru ( 0.000000, 0.000000, -0.042798) 61 Ru ( 0.000000, 0.000000, -0.106131) 62 Ru ( 0.000000, 0.000000, 0.546078) 63 Ru ( 0.000000, 0.000000, -0.066405) 64 Ru ( 0.000000, 0.000000, 0.031046) 65 Ru ( 0.000000, 0.000000, -0.117270) 66 Ru ( 0.000000, 0.000000, -0.117194) 67 O ( 0.000000, 0.000000, -0.012727) 68 O ( 0.000000, 0.000000, -0.045849) 69 O ( 0.000000, 0.000000, -0.011201) 70 Ni ( 0.000000, 0.000000, 0.638916) 71 Ni ( 0.000000, 0.000000, 0.567193) 72 Ni ( 0.000000, 0.000000, 1.073492) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.648435 Potential: -542.859172 External: +0.000000 XC: -383.128229 Entropy (-ST): -1.631518 Local: +23.884132 -------------------------- Free energy: -513.086352 Extrapolated: -512.270593 Dipole-layer corrected work functions: 5.650972, 6.798482 eV Spin contamination: 2.824984 electrons Fermi level: -6.22473 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42377 0.29326 -6.22085 0.16344 0 338 -6.34633 0.25712 -6.16847 0.12099 0 339 -6.31403 0.23650 -6.15869 0.11355 0 340 -6.28888 0.21837 -6.11080 0.08082 1 337 -6.37376 0.27204 -6.21991 0.16265 1 338 -6.35035 0.25946 -6.18813 0.13651 1 339 -6.26167 0.19710 -6.12592 0.09043 1 340 -6.23947 0.17893 -6.09689 0.07261 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00662 0.00756 -0.37547 1 O -0.00322 -0.02213 0.41840 2 O -0.47329 0.00116 -0.67248 3 O 0.47732 -0.00035 -0.67210 4 O 0.03111 0.03589 0.03803 5 O -0.07214 0.08617 0.61402 6 O -0.00240 0.00820 -0.05834 7 O 0.00088 -0.00308 -0.08594 8 O -0.01779 -0.00272 0.00018 9 O 0.01744 -0.03461 -0.03250 10 O 0.04444 0.00821 -0.00416 11 O -0.00253 -0.00370 -0.01151 12 O 0.00185 -0.00921 -0.00299 13 O -0.01497 0.02832 -0.03590 14 O -0.00088 -0.00643 -0.35812 15 O 0.00221 0.02007 0.41776 16 O -0.47319 -0.00158 -0.67088 17 O 0.47638 -0.00301 -0.67021 18 O 0.00510 -0.00507 0.02378 19 O -0.08916 -0.15822 0.34635 20 O -0.05355 -0.01488 -0.02420 21 O 0.04108 -0.00775 -0.06700 22 O 0.00469 -0.01794 -0.00474 23 O 0.04251 0.01672 0.05075 24 O 0.01595 -0.01051 0.04671 25 O 0.02853 -0.00843 0.04326 26 O -0.03663 -0.02743 -0.01765 27 O 0.02534 0.09263 0.03204 28 O -0.00642 -0.00424 -0.34837 29 O -0.00501 0.00169 0.39439 30 O -0.47067 0.00224 -0.67252 31 O 0.47372 0.00217 -0.66899 32 O 0.00398 -0.00488 0.05167 33 O -0.06141 0.00763 0.39471 34 O -0.04043 -0.01191 -0.04186 35 O 0.03672 -0.00114 -0.06401 36 O -0.03804 -0.01886 0.03117 37 O -0.01217 0.00674 -0.00472 38 O -0.00214 0.01580 -0.01403 39 O -0.00986 -0.02490 0.03518 40 O 0.04553 -0.00884 -0.00110 41 O 0.06043 -0.02315 0.01955 42 O 0.04159 -0.02591 0.00332 43 O 0.00002 0.00702 1.50953 44 O 0.00209 -0.00560 1.50035 45 O 0.00049 0.00037 1.52008 46 Ru -0.00366 -0.00064 1.66096 47 Ru -0.00610 0.00468 -2.45574 48 Ru 0.01043 0.03679 0.27046 49 Ru 0.02933 -0.03866 -0.26598 50 Ru -0.02194 0.00360 -0.00268 51 Ru 0.00124 -0.00339 0.02297 52 Ru -0.07939 0.03529 0.02444 53 Ru 0.04044 0.02905 -0.03846 54 Ru -0.00155 0.00017 1.65880 55 Ru -0.01039 0.00068 -2.43653 56 Ru 0.00486 -0.06608 0.32891 57 Ru 0.03750 0.03738 -0.35018 58 Ru 0.03281 -0.01529 -0.01855 59 Ru 0.00787 0.00034 0.02409 60 Ru 0.03606 -0.06219 -0.03482 61 Ru -0.00109 0.00046 1.65161 62 Ru -0.00200 -0.00476 -2.43906 63 Ru 0.01555 0.01353 0.31409 64 Ru 0.04510 0.01113 -0.30015 65 Ru 0.00002 -0.01867 0.00832 66 Ru -0.01770 0.00273 -0.00783 67 O 0.04628 0.08690 -0.08836 68 O -0.03216 0.04352 0.03316 69 O -0.01062 0.03351 0.00938 70 Ni -0.00814 0.01420 -0.01444 71 Ni -0.05272 -0.00775 0.01025 72 Ni -0.02633 -0.02342 -0.08408 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193438 0.001939 20.163271 ( 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 0.005302 0.007855 23.386886 ( 0.0000, 0.0000, 0.0000) 9 O 3.201167 -0.005108 22.730098 ( 0.0000, 0.0000, 0.0000) 10 O 1.219499 1.547368 21.431289 ( 0.0000, 0.0000, 0.0000) 11 O 5.126411 1.557552 21.449519 ( 0.0000, 0.0000, 0.0000) 12 O 0.020175 0.166000 25.873606 ( 0.0000, 0.0000, 0.0000) 13 O 4.454933 1.580815 24.710982 ( 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 3.185272 3.094728 20.167800 ( 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 0.027964 3.132097 23.359579 ( 0.0000, 0.0000, 0.0000) 23 O 3.155469 3.119240 22.731369 ( 0.0000, 0.0000, 0.0000) 24 O 1.222728 4.644060 21.370902 ( 0.0000, 0.0000, 0.0000) 25 O 5.127684 4.651554 21.407201 ( 0.0000, 0.0000, 0.0000) 26 O 0.111128 3.130360 25.767557 ( 0.0000, 0.0000, 0.0000) 27 O 4.282460 4.626496 24.607805 ( 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 3.188121 6.214900 20.164559 ( 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 0.080974 6.164525 23.314265 ( 0.0000, 0.0000, 0.0000) 37 O 3.157312 6.211228 22.566230 ( 0.0000, 0.0000, 0.0000) 38 O 1.228158 7.781516 21.412900 ( 0.0000, 0.0000, 0.0000) 39 O 5.139037 7.765293 21.423919 ( 0.0000, 0.0000, 0.0000) 40 O 0.150839 6.117150 25.695492 ( 0.0000, 0.0000, 0.0000) 41 O 4.485591 7.749464 24.698460 ( 0.0000, 0.0000, 0.0000) 42 O 2.041399 7.726813 24.698184 ( 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 -0.019759 -0.005194 21.467628 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.161613 1.540437 21.476757 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.244518 -0.119576 24.930489 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059178 1.580103 24.763833 ( 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 -0.026505 3.109371 21.434300 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.167038 4.634853 21.426701 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.254373 3.090341 24.877908 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.019559 6.208433 21.441893 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.179868 7.797944 21.434462 ( 0.0000, 0.0000, 0.0000) 67 O 2.807928 3.265029 26.491366 ( 0.0000, 0.0000, 0.0000) 68 O 3.227242 0.049252 26.604846 ( 0.0000, 0.0000, 0.0000) 69 O 2.023804 1.483646 24.611747 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.062298 7.728919 24.625130 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.074728 4.699290 24.554671 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.244591 6.220179 24.461435 ( 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 16:27:10 -3.47 +inf -512.281533 3 1 +3.2387 iter: 2 16:28:09 -3.53 -3.09 -513.024455 3 1 +2.8928 iter: 3 16:29:09 -3.47 -2.18 -512.252813 3 1 +3.0639 iter: 4 16:30:08 -4.21 -3.17 -512.273775 3 1 +3.1609 iter: 5 16:31:07 -4.40 -3.26 -512.268890 3 1 +3.1805 iter: 6 16:32:06 -4.67 -3.69 -512.272256 3 1 +3.2040 iter: 7 16:33:05 -5.11 -3.96 -512.272372 2 1 +3.2068 iter: 8 16:34:05 -5.40 -3.97 -512.272800 2 1 +3.2144 iter: 9 16:35:03 -5.92 -3.88 -512.273897 2 1 +3.2118 iter: 10 16:36:03 -6.35 -3.99 -512.272990 2 1 +3.2130 iter: 11 16:37:02 -6.46 -4.10 -512.274097 2 1 +3.2175 iter: 12 16:38:01 -6.41 -4.08 -512.272896 2 1 +3.2132 iter: 13 16:39:00 -6.25 -4.26 -512.273279 2 1 +3.2157 iter: 14 16:39:59 -6.77 -4.51 -512.273193 2 1 +3.2139 iter: 15 16:40:58 -6.96 -4.57 -512.273313 2 1 +3.2161 iter: 16 16:41:57 -7.37 -4.64 -512.273645 2 1 +3.2168 iter: 17 16:42:56 -7.85 -4.51 -512.273448 2 1 +3.2169 Converged after 17 iterations. Dipole moment: (-73.811321, -52.945344, -0.378127) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.213067) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002434) 1 O ( 0.000000, 0.000000, 0.025266) 2 O ( 0.000000, 0.000000, -0.010172) 3 O ( 0.000000, 0.000000, -0.009838) 4 O ( 0.000000, 0.000000, -0.013358) 5 O ( 0.000000, 0.000000, -0.001786) 6 O ( 0.000000, 0.000000, -0.000373) 7 O ( 0.000000, 0.000000, -0.000584) 8 O ( 0.000000, 0.000000, 0.003908) 9 O ( 0.000000, 0.000000, 0.004628) 10 O ( 0.000000, 0.000000, 0.004493) 11 O ( 0.000000, 0.000000, 0.003322) 12 O ( 0.000000, 0.000000, -0.220859) 13 O ( 0.000000, 0.000000, -0.003295) 14 O ( 0.000000, 0.000000, 0.001482) 15 O ( 0.000000, 0.000000, 0.025044) 16 O ( 0.000000, 0.000000, -0.008738) 17 O ( 0.000000, 0.000000, -0.008363) 18 O ( 0.000000, 0.000000, -0.007314) 19 O ( 0.000000, 0.000000, -0.006594) 20 O ( 0.000000, 0.000000, -0.000812) 21 O ( 0.000000, 0.000000, -0.001258) 22 O ( 0.000000, 0.000000, 0.025027) 23 O ( 0.000000, 0.000000, 0.005492) 24 O ( 0.000000, 0.000000, 0.000683) 25 O ( 0.000000, 0.000000, -0.000648) 26 O ( 0.000000, 0.000000, -0.120110) 27 O ( 0.000000, 0.000000, 0.058996) 28 O ( 0.000000, 0.000000, 0.000820) 29 O ( 0.000000, 0.000000, 0.024403) 30 O ( 0.000000, 0.000000, -0.008212) 31 O ( 0.000000, 0.000000, -0.008043) 32 O ( 0.000000, 0.000000, -0.007499) 33 O ( 0.000000, 0.000000, 0.000710) 34 O ( 0.000000, 0.000000, -0.000659) 35 O ( 0.000000, 0.000000, -0.000935) 36 O ( 0.000000, 0.000000, 0.040543) 37 O ( 0.000000, 0.000000, 0.046006) 38 O ( 0.000000, 0.000000, -0.001549) 39 O ( 0.000000, 0.000000, -0.001745) 40 O ( 0.000000, 0.000000, 0.262677) 41 O ( 0.000000, 0.000000, 0.094127) 42 O ( 0.000000, 0.000000, 0.056870) 43 O ( 0.000000, 0.000000, 0.138509) 44 O ( 0.000000, 0.000000, 0.137325) 45 O ( 0.000000, 0.000000, 0.134174) 46 Ru ( 0.000000, 0.000000, -0.141981) 47 Ru ( 0.000000, 0.000000, 0.574987) 48 Ru ( 0.000000, 0.000000, -0.060813) 49 Ru ( 0.000000, 0.000000, -0.001034) 50 Ru ( 0.000000, 0.000000, 0.107684) 51 Ru ( 0.000000, 0.000000, -0.019089) 52 Ru ( 0.000000, 0.000000, -0.024529) 53 Ru ( 0.000000, 0.000000, -0.863920) 54 Ru ( 0.000000, 0.000000, -0.145467) 55 Ru ( 0.000000, 0.000000, 0.555049) 56 Ru ( 0.000000, 0.000000, -0.083645) 57 Ru ( 0.000000, 0.000000, 0.025627) 58 Ru ( 0.000000, 0.000000, 0.077702) 59 Ru ( 0.000000, 0.000000, -0.015624) 60 Ru ( 0.000000, 0.000000, -0.042703) 61 Ru ( 0.000000, 0.000000, -0.106887) 62 Ru ( 0.000000, 0.000000, 0.548028) 63 Ru ( 0.000000, 0.000000, -0.066699) 64 Ru ( 0.000000, 0.000000, 0.031228) 65 Ru ( 0.000000, 0.000000, -0.117659) 66 Ru ( 0.000000, 0.000000, -0.117775) 67 O ( 0.000000, 0.000000, -0.012666) 68 O ( 0.000000, 0.000000, -0.045931) 69 O ( 0.000000, 0.000000, -0.011328) 70 Ni ( 0.000000, 0.000000, 0.647894) 71 Ni ( 0.000000, 0.000000, 0.567274) 72 Ni ( 0.000000, 0.000000, 1.072371) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.024828 Potential: -543.166652 External: +0.000000 XC: -383.199727 Entropy (-ST): -1.631016 Local: +23.883612 -------------------------- Free energy: -513.088956 Extrapolated: -512.273448 Dipole-layer corrected work functions: 5.651013, 6.798219 eV Spin contamination: 2.832605 electrons Fermi level: -6.22462 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42371 0.29328 -6.22027 0.16305 0 338 -6.34702 0.25759 -6.16834 0.12097 0 339 -6.31499 0.23724 -6.15859 0.11356 0 340 -6.28933 0.21879 -6.11014 0.08048 1 337 -6.37353 0.27198 -6.21961 0.16249 1 338 -6.35064 0.25969 -6.18816 0.13662 1 339 -6.26225 0.19767 -6.12605 0.09059 1 340 -6.23946 0.17902 -6.09638 0.07238 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00652 0.00751 -0.37442 1 O -0.00400 -0.02244 0.42018 2 O -0.47313 0.00138 -0.67268 3 O 0.47716 -0.00017 -0.67228 4 O 0.02129 0.02520 0.03237 5 O -0.07204 0.08394 0.61274 6 O -0.00216 0.00891 -0.05952 7 O 0.00078 -0.00353 -0.08558 8 O -0.01570 -0.00302 -0.01034 9 O 0.01927 -0.02956 -0.02812 10 O 0.02978 0.00092 0.00673 11 O 0.00686 -0.00302 -0.00379 12 O -0.00492 0.01323 0.00676 13 O 0.01213 0.01254 -0.02156 14 O -0.00081 -0.00637 -0.35809 15 O 0.00244 0.01978 0.42051 16 O -0.47287 -0.00181 -0.67114 17 O 0.47607 -0.00317 -0.67041 18 O 0.00745 -0.00068 0.02957 19 O -0.08606 -0.15598 0.34768 20 O -0.05315 -0.01493 -0.02441 21 O 0.04015 -0.00800 -0.06718 22 O 0.00162 -0.01459 -0.00792 23 O 0.04427 0.01628 0.05594 24 O 0.01421 -0.00938 0.03186 25 O 0.02328 -0.00886 0.02766 26 O -0.02965 -0.01956 -0.01350 27 O 0.03764 0.08354 0.01541 28 O -0.00627 -0.00455 -0.34872 29 O -0.00496 0.00224 0.39614 30 O -0.47038 0.00222 -0.67263 31 O 0.47335 0.00212 -0.66916 32 O 0.00360 -0.00506 0.05596 33 O -0.05996 0.00529 0.40070 34 O -0.04115 -0.01211 -0.04039 35 O 0.03756 -0.00012 -0.06129 36 O -0.02526 -0.01938 0.01990 37 O -0.00997 0.00363 -0.04036 38 O -0.00407 0.01425 -0.01579 39 O -0.00984 -0.02047 0.03308 40 O 0.06026 -0.00433 -0.00294 41 O 0.02783 -0.02599 0.02308 42 O 0.02287 -0.04437 -0.00433 43 O 0.00010 0.00726 1.50931 44 O 0.00202 -0.00577 1.50014 45 O 0.00048 0.00019 1.51996 46 Ru -0.00365 -0.00033 1.66033 47 Ru -0.00594 0.00470 -2.45547 48 Ru 0.01254 0.03932 0.27855 49 Ru 0.02870 -0.04071 -0.26530 50 Ru -0.02196 0.00287 -0.01163 51 Ru 0.00423 -0.00118 0.00549 52 Ru -0.05681 0.04187 0.02505 53 Ru 0.04218 0.01001 -0.02016 54 Ru -0.00146 0.00016 1.65847 55 Ru -0.01046 0.00068 -2.43605 56 Ru 0.00242 -0.06504 0.33404 57 Ru 0.03736 0.03664 -0.34864 58 Ru 0.02859 -0.01188 -0.01693 59 Ru 0.00606 -0.01169 0.01770 60 Ru -0.01548 -0.04157 -0.06817 61 Ru -0.00107 0.00018 1.65134 62 Ru -0.00185 -0.00477 -2.43833 63 Ru 0.01484 0.01038 0.31704 64 Ru 0.04527 0.01369 -0.29800 65 Ru 0.00940 -0.01768 0.01465 66 Ru -0.01255 0.01219 -0.01655 67 O -0.01233 0.08446 -0.06488 68 O -0.02883 0.03801 0.03077 69 O -0.00795 0.01654 0.00585 70 Ni 0.01127 0.01508 -0.00524 71 Ni -0.02557 -0.01231 0.01280 72 Ni -0.02571 -0.00211 -0.02290 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196578 0.002361 20.164777 ( 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 0.003202 0.007601 23.389883 ( 0.0000, 0.0000, 0.0000) 9 O 3.201230 -0.008197 22.732199 ( 0.0000, 0.0000, 0.0000) 10 O 1.222684 1.544341 21.431775 ( 0.0000, 0.0000, 0.0000) 11 O 5.125009 1.557401 21.445661 ( 0.0000, 0.0000, 0.0000) 12 O 0.026729 0.174088 25.877543 ( 0.0000, 0.0000, 0.0000) 13 O 4.452810 1.584330 24.709303 ( 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 3.182877 3.095362 20.169125 ( 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 0.031791 3.131479 23.358766 ( 0.0000, 0.0000, 0.0000) 23 O 3.161698 3.119237 22.740698 ( 0.0000, 0.0000, 0.0000) 24 O 1.224363 4.642331 21.376010 ( 0.0000, 0.0000, 0.0000) 25 O 5.127567 4.650052 21.410129 ( 0.0000, 0.0000, 0.0000) 26 O 0.117349 3.131437 25.766930 ( 0.0000, 0.0000, 0.0000) 27 O 4.287698 4.632681 24.616018 ( 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 3.186236 6.213230 20.166138 ( 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 0.076470 6.161940 23.314066 ( 0.0000, 0.0000, 0.0000) 37 O 3.153599 6.214253 22.571283 ( 0.0000, 0.0000, 0.0000) 38 O 1.226423 7.781564 21.416666 ( 0.0000, 0.0000, 0.0000) 39 O 5.138067 7.758302 21.429660 ( 0.0000, 0.0000, 0.0000) 40 O 0.158831 6.112877 25.694359 ( 0.0000, 0.0000, 0.0000) 41 O 4.493673 7.748590 24.707881 ( 0.0000, 0.0000, 0.0000) 42 O 2.048089 7.728506 24.707766 ( 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 -0.020429 -0.006085 21.471067 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.161952 1.539337 21.480608 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.244093 -0.118394 24.934868 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.063215 1.582969 24.764494 ( 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 -0.025078 3.107315 21.433588 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.167058 4.635755 21.428444 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.258474 3.091624 24.865175 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.020514 6.205562 21.441512 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.178068 7.797284 21.436814 ( 0.0000, 0.0000, 0.0000) 67 O 2.784969 3.287205 26.467261 ( 0.0000, 0.0000, 0.0000) 68 O 3.222064 0.056024 26.608345 ( 0.0000, 0.0000, 0.0000) 69 O 2.024616 1.480519 24.607100 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.063142 7.725107 24.626510 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.080187 4.698642 24.554575 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.251535 6.221876 24.450404 ( 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 16:45:10 -2.14 +inf -512.453389 3 1 +3.3201 iter: 2 16:46:10 -2.31 -2.57 -523.108729 4 1 +2.4423 iter: 3 16:47:09 -2.38 -1.56 -512.421762 3 1 +2.7903 iter: 4 16:48:09 -3.05 -2.40 -512.277685 3 1 +3.0832 iter: 5 16:49:08 -3.59 -2.99 -512.284212 3 1 +3.1257 iter: 6 16:50:07 -3.89 -3.08 -512.280402 3 1 +3.2010 iter: 7 16:51:06 -4.27 -3.32 -512.282662 3 1 +3.2167 iter: 8 16:52:05 -4.61 -3.30 -512.276949 3 1 +3.2104 iter: 9 16:53:05 -4.92 -3.11 -512.276039 3 1 +3.2172 iter: 10 16:54:04 -5.38 -3.52 -512.275390 2 1 +3.2209 iter: 11 16:55:03 -5.08 -3.45 -512.277583 3 1 +3.2103 iter: 12 16:56:03 -5.03 -3.45 -512.278974 3 1 +3.2370 iter: 13 16:57:02 -5.57 -3.58 -512.278226 3 1 +3.2332 iter: 14 16:58:01 -5.56 -3.60 -512.274541 2 1 +3.2277 iter: 15 16:59:00 -5.64 -3.77 -512.275176 2 1 +3.2260 iter: 16 16:59:59 -6.01 -3.85 -512.276089 2 1 +3.2244 iter: 17 17:00:58 -6.21 -3.98 -512.275274 2 1 +3.2284 iter: 18 17:01:57 -6.37 -4.01 -512.276942 2 1 +3.2326 iter: 19 17:02:56 -6.75 -3.97 -512.276324 2 1 +3.2308 iter: 20 17:03:56 -7.05 -4.05 -512.276268 2 1 +3.2308 iter: 21 17:04:55 -7.02 -4.10 -512.275946 2 1 +3.2288 iter: 22 17:05:54 -6.87 -4.20 -512.275944 2 1 +3.2329 iter: 23 17:06:54 -6.85 -4.27 -512.276883 2 1 +3.2338 iter: 24 17:07:53 -6.57 -4.02 -512.275976 2 1 +3.2353 iter: 25 17:08:52 -7.00 -4.60 -512.276339 2 1 +3.2365 iter: 26 17:09:51 -7.13 -4.69 -512.276088 2 1 +3.2354 iter: 27 17:10:50 -7.66 -4.67 -512.276139 2 1 +3.2354 Converged after 27 iterations. Dipole moment: (-74.219665, -53.136073, -0.377250) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.231427) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002378) 1 O ( 0.000000, 0.000000, 0.025230) 2 O ( 0.000000, 0.000000, -0.010158) 3 O ( 0.000000, 0.000000, -0.009830) 4 O ( 0.000000, 0.000000, -0.013205) 5 O ( 0.000000, 0.000000, -0.001776) 6 O ( 0.000000, 0.000000, -0.000367) 7 O ( 0.000000, 0.000000, -0.000564) 8 O ( 0.000000, 0.000000, 0.004278) 9 O ( 0.000000, 0.000000, 0.004435) 10 O ( 0.000000, 0.000000, 0.004459) 11 O ( 0.000000, 0.000000, 0.003153) 12 O ( 0.000000, 0.000000, -0.220861) 13 O ( 0.000000, 0.000000, -0.003045) 14 O ( 0.000000, 0.000000, 0.001462) 15 O ( 0.000000, 0.000000, 0.025011) 16 O ( 0.000000, 0.000000, -0.008746) 17 O ( 0.000000, 0.000000, -0.008378) 18 O ( 0.000000, 0.000000, -0.007244) 19 O ( 0.000000, 0.000000, -0.006460) 20 O ( 0.000000, 0.000000, -0.000810) 21 O ( 0.000000, 0.000000, -0.001262) 22 O ( 0.000000, 0.000000, 0.024936) 23 O ( 0.000000, 0.000000, 0.005589) 24 O ( 0.000000, 0.000000, 0.000547) 25 O ( 0.000000, 0.000000, -0.000404) 26 O ( 0.000000, 0.000000, -0.117606) 27 O ( 0.000000, 0.000000, 0.060604) 28 O ( 0.000000, 0.000000, 0.000777) 29 O ( 0.000000, 0.000000, 0.024457) 30 O ( 0.000000, 0.000000, -0.008205) 31 O ( 0.000000, 0.000000, -0.008017) 32 O ( 0.000000, 0.000000, -0.007414) 33 O ( 0.000000, 0.000000, 0.000764) 34 O ( 0.000000, 0.000000, -0.000680) 35 O ( 0.000000, 0.000000, -0.000972) 36 O ( 0.000000, 0.000000, 0.042551) 37 O ( 0.000000, 0.000000, 0.046035) 38 O ( 0.000000, 0.000000, -0.001550) 39 O ( 0.000000, 0.000000, -0.001832) 40 O ( 0.000000, 0.000000, 0.260601) 41 O ( 0.000000, 0.000000, 0.095948) 42 O ( 0.000000, 0.000000, 0.055468) 43 O ( 0.000000, 0.000000, 0.138186) 44 O ( 0.000000, 0.000000, 0.137243) 45 O ( 0.000000, 0.000000, 0.133731) 46 Ru ( 0.000000, 0.000000, -0.141947) 47 Ru ( 0.000000, 0.000000, 0.574572) 48 Ru ( 0.000000, 0.000000, -0.060713) 49 Ru ( 0.000000, 0.000000, -0.000436) 50 Ru ( 0.000000, 0.000000, 0.110117) 51 Ru ( 0.000000, 0.000000, -0.018174) 52 Ru ( 0.000000, 0.000000, -0.023478) 53 Ru ( 0.000000, 0.000000, -0.858197) 54 Ru ( 0.000000, 0.000000, -0.145586) 55 Ru ( 0.000000, 0.000000, 0.554282) 56 Ru ( 0.000000, 0.000000, -0.084254) 57 Ru ( 0.000000, 0.000000, 0.025729) 58 Ru ( 0.000000, 0.000000, 0.076115) 59 Ru ( 0.000000, 0.000000, -0.009674) 60 Ru ( 0.000000, 0.000000, -0.044725) 61 Ru ( 0.000000, 0.000000, -0.106918) 62 Ru ( 0.000000, 0.000000, 0.546312) 63 Ru ( 0.000000, 0.000000, -0.066887) 64 Ru ( 0.000000, 0.000000, 0.031741) 65 Ru ( 0.000000, 0.000000, -0.117824) 66 Ru ( 0.000000, 0.000000, -0.119004) 67 O ( 0.000000, 0.000000, -0.012837) 68 O ( 0.000000, 0.000000, -0.044304) 69 O ( 0.000000, 0.000000, -0.011557) 70 Ni ( 0.000000, 0.000000, 0.659312) 71 Ni ( 0.000000, 0.000000, 0.567086) 72 Ni ( 0.000000, 0.000000, 1.063258) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.619565 Potential: -543.634757 External: +0.000000 XC: -383.319962 Entropy (-ST): -1.632774 Local: +23.875402 -------------------------- Free energy: -513.092526 Extrapolated: -512.276139 Dipole-layer corrected work functions: 5.651811, 6.796355 eV Spin contamination: 2.819448 electrons Fermi level: -6.22408 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42212 0.29291 -6.21764 0.16130 0 338 -6.34735 0.25810 -6.16728 0.12057 0 339 -6.31667 0.23875 -6.15821 0.11367 0 340 -6.29010 0.21976 -6.10875 0.07996 1 337 -6.37231 0.27164 -6.21802 0.16162 1 338 -6.35119 0.26031 -6.18865 0.13744 1 339 -6.26528 0.20052 -6.12659 0.09130 1 340 -6.23929 0.17931 -6.09544 0.07215 Gap: 0.015 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=1, n=337, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00664 0.00667 -0.37340 1 O -0.00630 -0.02444 0.42478 2 O -0.47368 0.00175 -0.67383 3 O 0.47769 0.00019 -0.67333 4 O -0.01177 0.01062 0.02349 5 O -0.07400 0.07310 0.63169 6 O -0.00325 0.01128 -0.05934 7 O 0.00271 -0.00497 -0.08522 8 O -0.00222 -0.00506 -0.02672 9 O 0.02814 -0.01649 -0.02993 10 O -0.01818 0.00731 0.02657 11 O 0.03278 -0.00951 0.03888 12 O -0.03035 -0.01379 0.01170 13 O 0.11525 -0.04030 0.01270 14 O -0.00067 -0.00780 -0.35897 15 O 0.00400 0.01944 0.42570 16 O -0.47304 -0.00203 -0.67234 17 O 0.47639 -0.00327 -0.67136 18 O 0.02936 -0.00610 0.03342 19 O -0.08125 -0.15621 0.34542 20 O -0.05456 -0.01526 -0.02378 21 O 0.03953 -0.00819 -0.07017 22 O -0.02987 -0.02297 -0.01275 23 O 0.01088 0.02450 -0.03251 24 O 0.00060 -0.00745 -0.00640 25 O 0.02402 -0.01122 -0.00959 26 O -0.05079 0.01156 -0.00078 27 O 0.03808 0.03971 -0.04894 28 O -0.00613 -0.00488 -0.35013 29 O -0.00483 0.00470 0.39990 30 O -0.47064 0.00190 -0.67321 31 O 0.47344 0.00167 -0.66985 32 O 0.01112 0.01122 0.05443 33 O -0.05862 -0.00271 0.40587 34 O -0.04269 -0.01466 -0.04042 35 O 0.03873 0.00072 -0.05924 36 O 0.00117 -0.00138 0.01101 37 O 0.00586 -0.04613 -0.18318 38 O -0.01210 0.01191 -0.03230 39 O -0.01813 0.06968 0.00140 40 O 0.10196 0.00859 0.00596 41 O -0.08499 -0.00544 -0.02732 42 O -0.05360 -0.12427 -0.05324 43 O 0.00020 0.00741 1.50798 44 O 0.00178 -0.00567 1.49801 45 O 0.00056 -0.00014 1.51793 46 Ru -0.00373 -0.00014 1.66017 47 Ru -0.00567 0.00408 -2.45835 48 Ru 0.02177 0.04859 0.29151 49 Ru 0.02603 -0.04688 -0.26232 50 Ru -0.03235 -0.01194 -0.04228 51 Ru 0.01392 -0.00936 -0.05519 52 Ru 0.01264 0.04512 0.02516 53 Ru 0.04607 -0.02041 -0.01850 54 Ru -0.00132 0.00015 1.65853 55 Ru -0.01104 0.00160 -2.43797 56 Ru -0.00379 -0.06297 0.35378 57 Ru 0.03784 0.03726 -0.35387 58 Ru 0.02375 -0.00466 -0.01573 59 Ru 0.00794 -0.03259 0.02598 60 Ru -0.10079 0.02478 -0.11790 61 Ru -0.00109 -0.00002 1.65187 62 Ru -0.00155 -0.00498 -2.44017 63 Ru 0.01478 -0.00079 0.32289 64 Ru 0.04656 0.02391 -0.29715 65 Ru 0.01813 -0.01316 0.04391 66 Ru 0.00167 0.03532 -0.02484 67 O -0.02139 0.06680 0.01091 68 O -0.01256 0.02133 0.03689 69 O 0.00167 0.02292 0.02556 70 Ni 0.06275 0.04485 0.00566 71 Ni 0.03761 -0.02077 0.01502 72 Ni -0.01703 0.04207 0.15623 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195958 0.002150 20.165156 ( 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 0.003162 0.007436 23.389170 ( 0.0000, 0.0000, 0.0000) 9 O 3.201610 -0.007873 22.731419 ( 0.0000, 0.0000, 0.0000) 10 O 1.222070 1.544744 21.431976 ( 0.0000, 0.0000, 0.0000) 11 O 5.125754 1.557234 21.446504 ( 0.0000, 0.0000, 0.0000) 12 O 0.025474 0.172179 25.877275 ( 0.0000, 0.0000, 0.0000) 13 O 4.454527 1.583354 24.709737 ( 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 3.183561 3.095316 20.169452 ( 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 0.030855 3.131321 23.358865 ( 0.0000, 0.0000, 0.0000) 23 O 3.161039 3.119656 22.738657 ( 0.0000, 0.0000, 0.0000) 24 O 1.224121 4.642490 21.375259 ( 0.0000, 0.0000, 0.0000) 25 O 5.127932 4.650140 21.409525 ( 0.0000, 0.0000, 0.0000) 26 O 0.115733 3.131387 25.767073 ( 0.0000, 0.0000, 0.0000) 27 O 4.287805 4.632819 24.614236 ( 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 3.186754 6.213736 20.167324 ( 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 0.076813 6.162246 23.314267 ( 0.0000, 0.0000, 0.0000) 37 O 3.154368 6.213201 22.569422 ( 0.0000, 0.0000, 0.0000) 38 O 1.226747 7.781607 21.415892 ( 0.0000, 0.0000, 0.0000) 39 O 5.138028 7.760139 21.428758 ( 0.0000, 0.0000, 0.0000) 40 O 0.158674 6.113572 25.694565 ( 0.0000, 0.0000, 0.0000) 41 O 4.491928 7.749057 24.706290 ( 0.0000, 0.0000, 0.0000) 42 O 2.046249 7.726599 24.705716 ( 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 -0.020810 -0.006226 21.469989 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.162052 1.539306 21.479153 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.243517 -0.117538 24.934137 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.063342 1.582457 24.764355 ( 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 -0.024859 3.107505 21.433505 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.167120 4.635429 21.428919 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.256832 3.091125 24.865464 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.020102 6.205690 21.441977 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.178401 7.797700 21.436664 ( 0.0000, 0.0000, 0.0000) 67 O 2.788874 3.285114 26.470508 ( 0.0000, 0.0000, 0.0000) 68 O 3.222742 0.054952 26.608046 ( 0.0000, 0.0000, 0.0000) 69 O 2.024398 1.481503 24.607978 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.063605 7.726384 24.626196 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.078529 4.698468 24.554746 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.250566 6.222413 24.454795 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:13:04 -3.46 +inf -512.386675 3 1 +3.1373 iter: 2 17:14:04 -2.59 -2.61 -523.085743 3 1 +2.2613 iter: 3 17:15:03 -2.60 -1.56 -512.208700 3 1 +3.1293 iter: 4 17:16:02 -3.23 -2.81 -512.263986 3 1 +3.1815 iter: 5 17:17:01 -3.64 -3.36 -512.279763 3 1 +3.2378 iter: 6 17:18:00 -3.95 -3.25 -512.277546 3 1 +3.2274 iter: 7 17:18:59 -4.29 -3.58 -512.285761 2 1 +3.2386 iter: 8 17:19:58 -4.86 -3.35 -512.278795 2 1 +3.2395 iter: 9 17:20:58 -5.26 -3.86 -512.277714 2 1 +3.2394 iter: 10 17:21:56 -5.73 -3.65 -512.279063 2 1 +3.2388 iter: 11 17:22:56 -5.96 -4.01 -512.279082 2 1 +3.2380 iter: 12 17:23:55 -6.16 -4.09 -512.278307 2 1 +3.2335 iter: 13 17:24:54 -6.46 -4.21 -512.278322 2 1 +3.2391 iter: 14 17:25:54 -6.46 -3.90 -512.278829 2 1 +3.2336 iter: 15 17:26:53 -6.54 -4.12 -512.278577 2 1 +3.2344 iter: 16 17:27:52 -6.46 -4.45 -512.279086 2 1 +3.2363 iter: 17 17:28:51 -6.70 -4.26 -512.278060 2 1 +3.2333 iter: 18 17:29:49 -6.71 -4.31 -512.278681 2 1 +3.2346 iter: 19 17:30:47 -6.87 -4.62 -512.278485 2 1 +3.2343 iter: 20 17:31:45 -7.32 -4.78 -512.278501 2 1 +3.2357 iter: 21 17:32:42 -7.77 -4.63 -512.278606 2 1 +3.2353 Converged after 21 iterations. Dipole moment: (-74.166070, -53.111064, -0.378717) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.234203) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002368) 1 O ( 0.000000, 0.000000, 0.025170) 2 O ( 0.000000, 0.000000, -0.010208) 3 O ( 0.000000, 0.000000, -0.009880) 4 O ( 0.000000, 0.000000, -0.013162) 5 O ( 0.000000, 0.000000, -0.001768) 6 O ( 0.000000, 0.000000, -0.000391) 7 O ( 0.000000, 0.000000, -0.000591) 8 O ( 0.000000, 0.000000, 0.004362) 9 O ( 0.000000, 0.000000, 0.004455) 10 O ( 0.000000, 0.000000, 0.004513) 11 O ( 0.000000, 0.000000, 0.003171) 12 O ( 0.000000, 0.000000, -0.221547) 13 O ( 0.000000, 0.000000, -0.003168) 14 O ( 0.000000, 0.000000, 0.001479) 15 O ( 0.000000, 0.000000, 0.024950) 16 O ( 0.000000, 0.000000, -0.008788) 17 O ( 0.000000, 0.000000, -0.008421) 18 O ( 0.000000, 0.000000, -0.007109) 19 O ( 0.000000, 0.000000, -0.006399) 20 O ( 0.000000, 0.000000, -0.000834) 21 O ( 0.000000, 0.000000, -0.001286) 22 O ( 0.000000, 0.000000, 0.024733) 23 O ( 0.000000, 0.000000, 0.005649) 24 O ( 0.000000, 0.000000, 0.000569) 25 O ( 0.000000, 0.000000, -0.000404) 26 O ( 0.000000, 0.000000, -0.118253) 27 O ( 0.000000, 0.000000, 0.061096) 28 O ( 0.000000, 0.000000, 0.000774) 29 O ( 0.000000, 0.000000, 0.024379) 30 O ( 0.000000, 0.000000, -0.008241) 31 O ( 0.000000, 0.000000, -0.008053) 32 O ( 0.000000, 0.000000, -0.007365) 33 O ( 0.000000, 0.000000, 0.000741) 34 O ( 0.000000, 0.000000, -0.000696) 35 O ( 0.000000, 0.000000, -0.000992) 36 O ( 0.000000, 0.000000, 0.042762) 37 O ( 0.000000, 0.000000, 0.046151) 38 O ( 0.000000, 0.000000, -0.001530) 39 O ( 0.000000, 0.000000, -0.001808) 40 O ( 0.000000, 0.000000, 0.261232) 41 O ( 0.000000, 0.000000, 0.095726) 42 O ( 0.000000, 0.000000, 0.055576) 43 O ( 0.000000, 0.000000, 0.138475) 44 O ( 0.000000, 0.000000, 0.137576) 45 O ( 0.000000, 0.000000, 0.133982) 46 Ru ( 0.000000, 0.000000, -0.143086) 47 Ru ( 0.000000, 0.000000, 0.576644) 48 Ru ( 0.000000, 0.000000, -0.060985) 49 Ru ( 0.000000, 0.000000, -0.000382) 50 Ru ( 0.000000, 0.000000, 0.110833) 51 Ru ( 0.000000, 0.000000, -0.017640) 52 Ru ( 0.000000, 0.000000, -0.023535) 53 Ru ( 0.000000, 0.000000, -0.861160) 54 Ru ( 0.000000, 0.000000, -0.146830) 55 Ru ( 0.000000, 0.000000, 0.556192) 56 Ru ( 0.000000, 0.000000, -0.084983) 57 Ru ( 0.000000, 0.000000, 0.025669) 58 Ru ( 0.000000, 0.000000, 0.075617) 59 Ru ( 0.000000, 0.000000, -0.007056) 60 Ru ( 0.000000, 0.000000, -0.045045) 61 Ru ( 0.000000, 0.000000, -0.107586) 62 Ru ( 0.000000, 0.000000, 0.547693) 63 Ru ( 0.000000, 0.000000, -0.067426) 64 Ru ( 0.000000, 0.000000, 0.031840) 65 Ru ( 0.000000, 0.000000, -0.118153) 66 Ru ( 0.000000, 0.000000, -0.119337) 67 O ( 0.000000, 0.000000, -0.013115) 68 O ( 0.000000, 0.000000, -0.044682) 69 O ( 0.000000, 0.000000, -0.011582) 70 Ni ( 0.000000, 0.000000, 0.663804) 71 Ni ( 0.000000, 0.000000, 0.568395) 72 Ni ( 0.000000, 0.000000, 1.062327) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.338233 Potential: -543.411073 External: +0.000000 XC: -383.267775 Entropy (-ST): -1.631813 Local: +23.877915 -------------------------- Free energy: -513.094513 Extrapolated: -512.278606 Dipole-layer corrected work functions: 5.650841, 6.799836 eV Spin contamination: 2.830860 electrons Fermi level: -6.22534 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42383 0.29307 -6.21910 0.16147 0 338 -6.34864 0.25811 -6.16886 0.12081 0 339 -6.31780 0.23866 -6.15942 0.11364 0 340 -6.29095 0.21946 -6.11013 0.08004 1 337 -6.37368 0.27169 -6.21871 0.16115 1 338 -6.35212 0.26012 -6.18973 0.13730 1 339 -6.26627 0.20031 -6.12768 0.09119 1 340 -6.24073 0.17947 -6.09689 0.07226 Gap: 0.016 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00648 0.00692 -0.37228 1 O -0.00581 -0.02400 0.42396 2 O -0.47408 0.00172 -0.67266 3 O 0.47803 0.00009 -0.67217 4 O -0.00477 0.01756 0.00517 5 O -0.07457 0.07485 0.62352 6 O -0.00345 0.01033 -0.05680 7 O 0.00271 -0.00437 -0.08261 8 O 0.00171 -0.00254 -0.02500 9 O 0.02235 -0.01359 -0.02084 10 O -0.00436 0.00367 0.01907 11 O 0.01786 -0.00642 0.02377 12 O -0.01609 0.00735 0.00096 13 O 0.05255 -0.01668 0.00518 14 O -0.00073 -0.00791 -0.35764 15 O 0.00354 0.01948 0.42458 16 O -0.47346 -0.00209 -0.67107 17 O 0.47680 -0.00334 -0.67021 18 O 0.02118 -0.00473 0.01971 19 O -0.08006 -0.15785 0.34650 20 O -0.05496 -0.01452 -0.02159 21 O 0.04051 -0.00758 -0.06637 22 O -0.01435 -0.02368 -0.01211 23 O 0.01721 0.00988 0.01870 24 O 0.00660 -0.01013 0.00359 25 O 0.02387 -0.01055 -0.00177 26 O -0.04229 -0.00213 -0.00081 27 O 0.02472 0.02296 -0.03645 28 O -0.00614 -0.00500 -0.34882 29 O -0.00500 0.00423 0.39983 30 O -0.47097 0.00200 -0.67210 31 O 0.47379 0.00184 -0.66877 32 O 0.00085 0.00253 0.01990 33 O -0.05866 -0.00033 0.40888 34 O -0.04320 -0.01424 -0.03760 35 O 0.03918 -0.00014 -0.05667 36 O -0.00442 0.00040 0.01304 37 O 0.00508 -0.01921 -0.08270 38 O -0.01359 0.01117 -0.02711 39 O -0.01101 0.03025 0.01056 40 O 0.10470 0.00920 -0.00008 41 O -0.05659 0.00196 -0.02061 42 O -0.02090 -0.05473 -0.04032 43 O 0.00017 0.00741 1.51034 44 O 0.00179 -0.00572 1.50030 45 O 0.00061 -0.00009 1.52051 46 Ru -0.00374 -0.00006 1.66169 47 Ru -0.00558 0.00430 -2.45502 48 Ru 0.02073 0.04599 0.29285 49 Ru 0.02638 -0.04557 -0.26206 50 Ru -0.01142 -0.00247 -0.02274 51 Ru 0.01300 -0.00768 -0.03129 52 Ru 0.00334 0.00472 0.02798 53 Ru 0.03180 -0.02309 -0.00837 54 Ru -0.00135 0.00004 1.65991 55 Ru -0.01087 0.00136 -2.43469 56 Ru -0.00285 -0.06254 0.35525 57 Ru 0.03721 0.03831 -0.35095 58 Ru 0.01580 -0.00415 -0.01062 59 Ru 0.01151 -0.02084 0.00037 60 Ru -0.05315 0.04342 -0.07767 61 Ru -0.00112 0.00002 1.65305 62 Ru -0.00158 -0.00499 -2.43670 63 Ru 0.01480 0.00142 0.33671 64 Ru 0.04687 0.02056 -0.29515 65 Ru 0.00647 0.00082 0.03425 66 Ru -0.00391 0.01793 -0.01550 67 O -0.03298 0.07336 -0.05159 68 O -0.02157 0.02370 0.02635 69 O 0.00010 0.00761 0.01803 70 Ni 0.03663 0.02464 0.00925 71 Ni 0.01683 -0.01147 0.01672 72 Ni -0.01476 0.01565 0.07869 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi OO O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196096 0.001908 20.166393 ( 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 0.001783 0.006616 23.389578 ( 0.0000, 0.0000, 0.0000) 9 O 3.202954 -0.009058 22.731080 ( 0.0000, 0.0000, 0.0000) 10 O 1.222226 1.543600 21.432930 ( 0.0000, 0.0000, 0.0000) 11 O 5.126484 1.556423 21.446400 ( 0.0000, 0.0000, 0.0000) 12 O 0.027160 0.173358 25.879631 ( 0.0000, 0.0000, 0.0000) 13 O 4.456984 1.583981 24.711138 ( 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 3.183695 3.095341 20.170894 ( 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 0.030881 3.129936 23.358416 ( 0.0000, 0.0000, 0.0000) 23 O 3.162854 3.120395 22.739160 ( 0.0000, 0.0000, 0.0000) 24 O 1.224389 4.641614 21.376324 ( 0.0000, 0.0000, 0.0000) 25 O 5.128646 4.649311 21.409479 ( 0.0000, 0.0000, 0.0000) 26 O 0.116145 3.132076 25.767188 ( 0.0000, 0.0000, 0.0000) 27 O 4.291741 4.636345 24.614100 ( 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 3.186522 6.213993 20.170274 ( 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 0.074817 6.161422 23.314399 ( 0.0000, 0.0000, 0.0000) 37 O 3.154130 6.212498 22.569055 ( 0.0000, 0.0000, 0.0000) 38 O 1.226199 7.781781 21.416200 ( 0.0000, 0.0000, 0.0000) 39 O 5.137247 7.760459 21.429931 ( 0.0000, 0.0000, 0.0000) 40 O 0.164277 6.112655 25.694398 ( 0.0000, 0.0000, 0.0000) 41 O 4.492796 7.750094 24.708348 ( 0.0000, 0.0000, 0.0000) 42 O 2.046604 7.723704 24.706310 ( 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 -0.021973 -0.007176 21.469827 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.162407 1.538094 21.477838 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242610 -0.115275 24.935402 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065957 1.582788 24.764810 ( 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 -0.023810 3.106586 21.432839 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.167261 4.635465 21.430544 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.255535 3.092580 24.857486 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.020018 6.204470 21.442891 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.177982 7.798087 21.437993 ( 0.0000, 0.0000, 0.0000) 67 O 2.781242 3.294811 26.461028 ( 0.0000, 0.0000, 0.0000) 68 O 3.221393 0.056559 26.609597 ( 0.0000, 0.0000, 0.0000) 69 O 2.024331 1.481713 24.606658 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.065864 7.726774 24.626774 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.076707 4.697530 24.555002 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.253490 6.224689 24.461197 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:34:53 -2.82 +inf -512.286445 3 1 +3.2618 iter: 2 17:35:51 -3.63 -3.39 -512.321739 3 1 +3.2188 iter: 3 17:36:49 -4.06 -2.72 -512.293374 3 1 +3.2079 iter: 4 17:37:46 -4.52 -3.14 -512.284030 3 1 +3.2520 iter: 5 17:38:44 -5.08 -3.45 -512.281293 3 1 +3.2370 iter: 6 17:39:42 -5.56 -3.75 -512.282030 2 1 +3.2435 iter: 7 17:40:39 -5.69 -3.80 -512.282537 2 1 +3.2408 iter: 8 17:41:37 -5.86 -3.90 -512.280608 2 1 +3.2371 iter: 9 17:42:34 -5.95 -3.65 -512.282115 2 1 +3.2371 iter: 10 17:43:32 -6.08 -4.02 -512.282104 2 1 +3.2417 iter: 11 17:44:29 -6.03 -4.02 -512.282450 2 1 +3.2346 iter: 12 17:45:27 -6.12 -3.98 -512.282891 2 1 +3.2397 iter: 13 17:46:24 -6.76 -4.06 -512.282701 2 1 +3.2402 iter: 14 17:47:22 -6.42 -4.16 -512.280965 2 1 +3.2381 iter: 15 17:48:20 -6.33 -3.83 -512.282213 2 1 +3.2387 iter: 16 17:49:17 -7.24 -4.61 -512.281902 2 1 +3.2377 iter: 17 17:50:15 -7.26 -4.46 -512.282271 2 1 +3.2403 iter: 18 17:51:12 -7.45 -4.53 -512.282324 2 1 +3.2396 Converged after 18 iterations. Dipole moment: (-74.327428, -53.097118, -0.380263) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.239050) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002372) 1 O ( 0.000000, 0.000000, 0.025195) 2 O ( 0.000000, 0.000000, -0.010335) 3 O ( 0.000000, 0.000000, -0.010013) 4 O ( 0.000000, 0.000000, -0.013174) 5 O ( 0.000000, 0.000000, -0.001809) 6 O ( 0.000000, 0.000000, -0.000423) 7 O ( 0.000000, 0.000000, -0.000633) 8 O ( 0.000000, 0.000000, 0.004636) 9 O ( 0.000000, 0.000000, 0.004562) 10 O ( 0.000000, 0.000000, 0.004560) 11 O ( 0.000000, 0.000000, 0.003161) 12 O ( 0.000000, 0.000000, -0.223202) 13 O ( 0.000000, 0.000000, -0.003124) 14 O ( 0.000000, 0.000000, 0.001509) 15 O ( 0.000000, 0.000000, 0.024981) 16 O ( 0.000000, 0.000000, -0.008911) 17 O ( 0.000000, 0.000000, -0.008548) 18 O ( 0.000000, 0.000000, -0.007029) 19 O ( 0.000000, 0.000000, -0.006425) 20 O ( 0.000000, 0.000000, -0.000863) 21 O ( 0.000000, 0.000000, -0.001324) 22 O ( 0.000000, 0.000000, 0.024811) 23 O ( 0.000000, 0.000000, 0.005804) 24 O ( 0.000000, 0.000000, 0.000528) 25 O ( 0.000000, 0.000000, -0.000309) 26 O ( 0.000000, 0.000000, -0.119631) 27 O ( 0.000000, 0.000000, 0.062127) 28 O ( 0.000000, 0.000000, 0.000794) 29 O ( 0.000000, 0.000000, 0.024385) 30 O ( 0.000000, 0.000000, -0.008357) 31 O ( 0.000000, 0.000000, -0.008165) 32 O ( 0.000000, 0.000000, -0.007410) 33 O ( 0.000000, 0.000000, 0.000746) 34 O ( 0.000000, 0.000000, -0.000719) 35 O ( 0.000000, 0.000000, -0.001029) 36 O ( 0.000000, 0.000000, 0.043310) 37 O ( 0.000000, 0.000000, 0.045841) 38 O ( 0.000000, 0.000000, -0.001499) 39 O ( 0.000000, 0.000000, -0.001755) 40 O ( 0.000000, 0.000000, 0.263335) 41 O ( 0.000000, 0.000000, 0.095848) 42 O ( 0.000000, 0.000000, 0.055885) 43 O ( 0.000000, 0.000000, 0.139322) 44 O ( 0.000000, 0.000000, 0.138499) 45 O ( 0.000000, 0.000000, 0.134783) 46 Ru ( 0.000000, 0.000000, -0.144390) 47 Ru ( 0.000000, 0.000000, 0.579254) 48 Ru ( 0.000000, 0.000000, -0.061427) 49 Ru ( 0.000000, 0.000000, -0.000295) 50 Ru ( 0.000000, 0.000000, 0.111613) 51 Ru ( 0.000000, 0.000000, -0.016970) 52 Ru ( 0.000000, 0.000000, -0.024716) 53 Ru ( 0.000000, 0.000000, -0.866681) 54 Ru ( 0.000000, 0.000000, -0.148245) 55 Ru ( 0.000000, 0.000000, 0.558350) 56 Ru ( 0.000000, 0.000000, -0.085914) 57 Ru ( 0.000000, 0.000000, 0.025678) 58 Ru ( 0.000000, 0.000000, 0.075675) 59 Ru ( 0.000000, 0.000000, -0.005554) 60 Ru ( 0.000000, 0.000000, -0.045197) 61 Ru ( 0.000000, 0.000000, -0.108455) 62 Ru ( 0.000000, 0.000000, 0.549460) 63 Ru ( 0.000000, 0.000000, -0.068269) 64 Ru ( 0.000000, 0.000000, 0.031938) 65 Ru ( 0.000000, 0.000000, -0.117887) 66 Ru ( 0.000000, 0.000000, -0.121018) 67 O ( 0.000000, 0.000000, -0.013651) 68 O ( 0.000000, 0.000000, -0.046035) 69 O ( 0.000000, 0.000000, -0.011713) 70 Ni ( 0.000000, 0.000000, 0.668010) 71 Ni ( 0.000000, 0.000000, 0.570915) 72 Ni ( 0.000000, 0.000000, 1.063355) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.034996 Potential: -543.149838 External: +0.000000 XC: -383.229518 Entropy (-ST): -1.630669 Local: +23.877369 -------------------------- Free energy: -513.097659 Extrapolated: -512.282324 Dipole-layer corrected work functions: 5.650057, 6.803742 eV Spin contamination: 2.849469 electrons Fermi level: -6.22690 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42575 0.29320 -6.22016 0.16105 0 338 -6.35018 0.25810 -6.17088 0.12117 0 339 -6.31966 0.23886 -6.16103 0.11368 0 340 -6.29231 0.21932 -6.11183 0.08012 1 337 -6.37530 0.27173 -6.21826 0.15947 1 338 -6.35352 0.26003 -6.19154 0.13751 1 339 -6.26864 0.20095 -6.12933 0.09125 1 340 -6.24301 0.18006 -6.09875 0.07243 Gap: 0.016 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00635 0.00664 -0.37281 1 O -0.00596 -0.02407 0.42659 2 O -0.47359 0.00186 -0.67236 3 O 0.47739 0.00012 -0.67183 4 O -0.00772 0.01510 -0.02694 5 O -0.07669 0.07193 0.62517 6 O -0.00425 0.01079 -0.05433 7 O 0.00349 -0.00371 -0.07930 8 O 0.01983 0.00184 -0.01940 9 O 0.01474 -0.00216 0.00212 10 O -0.00047 0.00419 0.00885 11 O 0.00290 -0.00229 0.02152 12 O -0.00870 0.01269 -0.01635 13 O -0.00365 -0.00706 0.00559 14 O -0.00098 -0.00913 -0.35762 15 O 0.00347 0.01974 0.42578 16 O -0.47281 -0.00232 -0.67061 17 O 0.47622 -0.00350 -0.66979 18 O 0.01745 -0.00785 -0.00338 19 O -0.07526 -0.16130 0.34474 20 O -0.05631 -0.01360 -0.01781 21 O 0.04147 -0.00702 -0.06244 22 O -0.00575 -0.01853 -0.01119 23 O 0.00259 -0.00257 0.01989 24 O 0.00942 -0.00816 0.00006 25 O 0.01694 -0.01282 0.00009 26 O -0.04245 -0.00815 0.00392 27 O -0.00792 -0.02011 -0.03883 28 O -0.00611 -0.00502 -0.34889 29 O -0.00512 0.00450 0.40291 30 O -0.47033 0.00203 -0.67155 31 O 0.47313 0.00186 -0.66834 32 O -0.00797 -0.00008 -0.03712 33 O -0.05888 -0.00170 0.41850 34 O -0.04456 -0.01550 -0.03350 35 O 0.04033 -0.00107 -0.05249 36 O 0.00611 0.01318 0.01860 37 O 0.00931 -0.00387 0.00338 38 O -0.01533 -0.00046 -0.02276 39 O -0.00577 0.01160 0.00647 40 O 0.07704 0.01742 0.00261 41 O -0.04981 0.03513 -0.01471 42 O -0.00218 0.02737 -0.02777 43 O 0.00009 0.00737 1.51101 44 O 0.00171 -0.00573 1.50055 45 O 0.00071 -0.00006 1.52130 46 Ru -0.00380 0.00021 1.66071 47 Ru -0.00527 0.00436 -2.45137 48 Ru 0.02095 0.04410 0.29880 49 Ru 0.02613 -0.04488 -0.26308 50 Ru 0.00691 0.01057 -0.00955 51 Ru 0.01545 0.01359 -0.00440 52 Ru 0.05084 -0.05289 0.02776 53 Ru -0.02121 -0.03586 0.00295 54 Ru -0.00138 -0.00024 1.65854 55 Ru -0.01092 0.00113 -2.43059 56 Ru -0.00283 -0.06197 0.36681 57 Ru 0.03673 0.04151 -0.34944 58 Ru -0.00094 -0.00366 0.00187 59 Ru 0.02357 -0.01486 -0.02676 60 Ru 0.03449 0.06201 -0.00586 61 Ru -0.00121 0.00005 1.65147 62 Ru -0.00144 -0.00494 -2.43300 63 Ru 0.01573 0.00184 0.36279 64 Ru 0.04830 0.01850 -0.29165 65 Ru 0.00547 0.02269 0.01819 66 Ru -0.00680 -0.01177 -0.02275 67 O 0.00844 0.07699 -0.05653 68 O -0.02529 0.02657 0.01380 69 O 0.01454 -0.00599 0.01397 70 Ni 0.02071 0.00848 0.01532 71 Ni 0.00765 0.00005 0.01786 72 Ni -0.01524 -0.01042 -0.00374 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196257 0.002564 20.166383 ( 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 0.001626 0.006273 23.389619 ( 0.0000, 0.0000, 0.0000) 9 O 3.203973 -0.010018 22.730976 ( 0.0000, 0.0000, 0.0000) 10 O 1.222545 1.543223 21.433507 ( 0.0000, 0.0000, 0.0000) 11 O 5.126614 1.555954 21.446746 ( 0.0000, 0.0000, 0.0000) 12 O 0.028037 0.174718 25.880506 ( 0.0000, 0.0000, 0.0000) 13 O 4.457648 1.584702 24.711938 ( 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 3.184019 3.094975 20.171494 ( 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 0.030829 3.128641 23.357807 ( 0.0000, 0.0000, 0.0000) 23 O 3.163865 3.120622 22.740107 ( 0.0000, 0.0000, 0.0000) 24 O 1.224752 4.640971 21.377078 ( 0.0000, 0.0000, 0.0000) 25 O 5.129312 4.648619 21.409778 ( 0.0000, 0.0000, 0.0000) 26 O 0.115660 3.131998 25.767187 ( 0.0000, 0.0000, 0.0000) 27 O 4.293632 4.637798 24.613448 ( 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 3.186127 6.213957 20.170436 ( 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 0.073860 6.161203 23.314829 ( 0.0000, 0.0000, 0.0000) 37 O 3.153987 6.212238 22.568552 ( 0.0000, 0.0000, 0.0000) 38 O 1.225452 7.782045 21.415761 ( 0.0000, 0.0000, 0.0000) 39 O 5.136661 7.760628 21.430863 ( 0.0000, 0.0000, 0.0000) 40 O 0.168337 6.112557 25.694471 ( 0.0000, 0.0000, 0.0000) 41 O 4.492710 7.750621 24.709201 ( 0.0000, 0.0000, 0.0000) 42 O 2.047540 7.723111 24.706109 ( 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 -0.022459 -0.007296 21.469783 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.162800 1.537708 21.477661 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.243362 -0.115170 24.937101 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066743 1.582547 24.764633 ( 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 -0.023316 3.105970 21.432409 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.167794 4.635190 21.430528 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.255770 3.094745 24.853321 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.020015 6.204256 21.443658 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.177448 7.798082 21.437719 ( 0.0000, 0.0000, 0.0000) 67 O 2.776865 3.301115 26.454980 ( 0.0000, 0.0000, 0.0000) 68 O 3.220119 0.058335 26.610900 ( 0.0000, 0.0000, 0.0000) 69 O 2.024569 1.481743 24.606219 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.067438 7.726810 24.627435 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.076136 4.697001 24.555439 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.254432 6.225006 24.463649 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:53:24 -3.25 +inf -512.572837 3 1 +3.2184 iter: 2 17:54:21 -1.99 -2.34 -545.659164 3 1 +3.5903 iter: 3 17:55:19 -2.12 -1.38 -512.385423 4 1 +2.4632 iter: 4 17:56:16 -2.72 -2.34 -512.229279 3 1 +2.9622 iter: 5 17:57:14 -3.15 -3.11 -512.266665 3 1 +3.0627 iter: 6 17:58:12 -3.53 -3.15 -512.279174 3 1 +3.1859 iter: 7 17:59:09 -4.04 -3.35 -512.287363 2 1 +3.2238 iter: 8 18:00:07 -4.48 -3.46 -512.294390 2 1 +3.2418 iter: 9 18:01:04 -4.91 -3.24 -512.292756 2 1 +3.2496 iter: 10 18:02:02 -5.20 -3.29 -512.287911 2 1 +3.2555 iter: 11 18:02:59 -5.63 -3.52 -512.288613 2 1 +3.2510 iter: 12 18:03:57 -5.79 -3.44 -512.287956 3 1 +3.2695 iter: 13 18:04:54 -5.77 -3.56 -512.286523 3 1 +3.2576 iter: 14 18:05:52 -5.25 -3.60 -512.281085 3 1 +3.2496 iter: 15 18:06:49 -5.01 -3.46 -512.297177 3 1 +3.2541 iter: 16 18:07:47 -5.05 -3.19 -512.281544 3 1 +3.2452 iter: 17 18:08:44 -5.61 -3.63 -512.282461 2 1 +3.2375 iter: 18 18:09:42 -5.93 -4.13 -512.282825 2 1 +3.2446 iter: 19 18:10:39 -6.23 -3.88 -512.282313 2 1 +3.2371 iter: 20 18:11:37 -6.46 -4.07 -512.283183 2 1 +3.2390 iter: 21 18:12:34 -6.72 -4.34 -512.283490 2 1 +3.2408 iter: 22 18:13:32 -7.01 -4.26 -512.283774 2 1 +3.2420 iter: 23 18:14:30 -7.04 -4.11 -512.284136 2 1 +3.2429 iter: 24 18:15:27 -7.01 -3.98 -512.283630 2 1 +3.2463 iter: 25 18:16:24 -7.09 -4.26 -512.283537 2 1 +3.2446 iter: 26 18:17:22 -7.11 -4.27 -512.284668 2 1 +3.2457 iter: 27 18:18:19 -6.52 -3.87 -512.283581 2 1 +3.2452 iter: 28 18:19:16 -6.68 -4.33 -512.283162 2 1 +3.2442 iter: 29 18:20:14 -7.06 -4.62 -512.283268 2 1 +3.2441 iter: 30 18:21:12 -7.23 -4.86 -512.283236 2 1 +3.2448 iter: 31 18:22:09 -7.56 -4.79 -512.283113 2 1 +3.2434 Converged after 31 iterations. Dipole moment: (-74.401828, -53.142630, -0.378745) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.241694) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002376) 1 O ( 0.000000, 0.000000, 0.025116) 2 O ( 0.000000, 0.000000, -0.010188) 3 O ( 0.000000, 0.000000, -0.009873) 4 O ( 0.000000, 0.000000, -0.013031) 5 O ( 0.000000, 0.000000, -0.001790) 6 O ( 0.000000, 0.000000, -0.000441) 7 O ( 0.000000, 0.000000, -0.000648) 8 O ( 0.000000, 0.000000, 0.004589) 9 O ( 0.000000, 0.000000, 0.004499) 10 O ( 0.000000, 0.000000, 0.004563) 11 O ( 0.000000, 0.000000, 0.003145) 12 O ( 0.000000, 0.000000, -0.222057) 13 O ( 0.000000, 0.000000, -0.003151) 14 O ( 0.000000, 0.000000, 0.001539) 15 O ( 0.000000, 0.000000, 0.024891) 16 O ( 0.000000, 0.000000, -0.008772) 17 O ( 0.000000, 0.000000, -0.008418) 18 O ( 0.000000, 0.000000, -0.006887) 19 O ( 0.000000, 0.000000, -0.006367) 20 O ( 0.000000, 0.000000, -0.000871) 21 O ( 0.000000, 0.000000, -0.001337) 22 O ( 0.000000, 0.000000, 0.024475) 23 O ( 0.000000, 0.000000, 0.005793) 24 O ( 0.000000, 0.000000, 0.000511) 25 O ( 0.000000, 0.000000, -0.000192) 26 O ( 0.000000, 0.000000, -0.118207) 27 O ( 0.000000, 0.000000, 0.062378) 28 O ( 0.000000, 0.000000, 0.000811) 29 O ( 0.000000, 0.000000, 0.024301) 30 O ( 0.000000, 0.000000, -0.008213) 31 O ( 0.000000, 0.000000, -0.008021) 32 O ( 0.000000, 0.000000, -0.007361) 33 O ( 0.000000, 0.000000, 0.000722) 34 O ( 0.000000, 0.000000, -0.000720) 35 O ( 0.000000, 0.000000, -0.001038) 36 O ( 0.000000, 0.000000, 0.043812) 37 O ( 0.000000, 0.000000, 0.045516) 38 O ( 0.000000, 0.000000, -0.001473) 39 O ( 0.000000, 0.000000, -0.001711) 40 O ( 0.000000, 0.000000, 0.264412) 41 O ( 0.000000, 0.000000, 0.095478) 42 O ( 0.000000, 0.000000, 0.055981) 43 O ( 0.000000, 0.000000, 0.138124) 44 O ( 0.000000, 0.000000, 0.137378) 45 O ( 0.000000, 0.000000, 0.133596) 46 Ru ( 0.000000, 0.000000, -0.142807) 47 Ru ( 0.000000, 0.000000, 0.575511) 48 Ru ( 0.000000, 0.000000, -0.060691) 49 Ru ( 0.000000, 0.000000, -0.000316) 50 Ru ( 0.000000, 0.000000, 0.110993) 51 Ru ( 0.000000, 0.000000, -0.016787) 52 Ru ( 0.000000, 0.000000, -0.025040) 53 Ru ( 0.000000, 0.000000, -0.863393) 54 Ru ( 0.000000, 0.000000, -0.146745) 55 Ru ( 0.000000, 0.000000, 0.554388) 56 Ru ( 0.000000, 0.000000, -0.085589) 57 Ru ( 0.000000, 0.000000, 0.025290) 58 Ru ( 0.000000, 0.000000, 0.075140) 59 Ru ( 0.000000, 0.000000, -0.004163) 60 Ru ( 0.000000, 0.000000, -0.045320) 61 Ru ( 0.000000, 0.000000, -0.106809) 62 Ru ( 0.000000, 0.000000, 0.545166) 63 Ru ( 0.000000, 0.000000, -0.067852) 64 Ru ( 0.000000, 0.000000, 0.031749) 65 Ru ( 0.000000, 0.000000, -0.117079) 66 Ru ( 0.000000, 0.000000, -0.122068) 67 O ( 0.000000, 0.000000, -0.013691) 68 O ( 0.000000, 0.000000, -0.046084) 69 O ( 0.000000, 0.000000, -0.011877) 70 Ni ( 0.000000, 0.000000, 0.671881) 71 Ni ( 0.000000, 0.000000, 0.572244) 72 Ni ( 0.000000, 0.000000, 1.061809) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.015726 Potential: -543.137091 External: +0.000000 XC: -383.223101 Entropy (-ST): -1.631768 Local: +23.877236 -------------------------- Free energy: -513.098997 Extrapolated: -512.283113 Dipole-layer corrected work functions: 5.651485, 6.800566 eV Spin contamination: 2.836312 electrons Fermi level: -6.22603 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42460 0.29310 -6.21929 0.16106 0 338 -6.35029 0.25867 -6.16944 0.12073 0 339 -6.31900 0.23901 -6.15968 0.11332 0 340 -6.29158 0.21942 -6.11092 0.08010 1 337 -6.37432 0.27167 -6.21680 0.15898 1 338 -6.35299 0.26023 -6.19068 0.13752 1 339 -6.26867 0.20168 -6.12837 0.09119 1 340 -6.24191 0.17988 -6.09797 0.07249 Gap: 0.016 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00621 0.00666 -0.37369 1 O -0.00619 -0.02447 0.42788 2 O -0.47282 0.00197 -0.67369 3 O 0.47656 0.00017 -0.67322 4 O -0.00834 0.00616 -0.02395 5 O -0.07859 0.07259 0.62543 6 O -0.00413 0.01129 -0.05494 7 O 0.00359 -0.00295 -0.07975 8 O 0.01959 0.00113 -0.01844 9 O 0.01294 0.00235 -0.00262 10 O 0.00069 0.00332 -0.00041 11 O 0.00146 0.00141 0.01546 12 O -0.01248 -0.00117 -0.01018 13 O -0.01376 -0.00908 0.00201 14 O -0.00100 -0.00941 -0.35849 15 O 0.00334 0.02003 0.42709 16 O -0.47197 -0.00241 -0.67193 17 O 0.47543 -0.00354 -0.67115 18 O 0.01575 -0.00968 -0.01755 19 O -0.07417 -0.16340 0.34331 20 O -0.05671 -0.01413 -0.01747 21 O 0.04186 -0.00812 -0.06252 22 O -0.00291 -0.01132 -0.00399 23 O -0.00836 -0.00185 0.00855 24 O 0.00750 0.00095 -0.00617 25 O 0.01088 -0.00380 -0.00329 26 O -0.04075 -0.00834 -0.00056 27 O 0.01054 -0.00626 -0.03991 28 O -0.00613 -0.00487 -0.34900 29 O -0.00505 0.00482 0.40410 30 O -0.46948 0.00198 -0.67284 31 O 0.47224 0.00183 -0.66968 32 O -0.00307 -0.00253 -0.03633 33 O -0.05977 -0.00204 0.42263 34 O -0.04505 -0.01545 -0.03345 35 O 0.04063 -0.00065 -0.05234 36 O 0.00787 0.01682 0.01434 37 O 0.01069 -0.00240 0.00683 38 O -0.00567 -0.00653 -0.01918 39 O -0.00568 0.00835 0.00276 40 O 0.04443 0.01278 0.00881 41 O -0.03655 0.02977 -0.00822 42 O 0.00040 0.03768 -0.01475 43 O 0.00008 0.00758 1.51055 44 O 0.00168 -0.00577 1.49980 45 O 0.00064 -0.00032 1.52055 46 Ru -0.00382 0.00014 1.65861 47 Ru -0.00507 0.00423 -2.45468 48 Ru 0.02164 0.04705 0.29160 49 Ru 0.02563 -0.04518 -0.26537 50 Ru 0.00621 0.00903 -0.00690 51 Ru 0.01361 0.00132 -0.00461 52 Ru 0.04150 -0.03350 0.01148 53 Ru -0.01757 -0.01531 -0.00362 54 Ru -0.00140 -0.00011 1.65636 55 Ru -0.01089 0.00160 -2.43389 56 Ru -0.00237 -0.06340 0.36480 57 Ru 0.03615 0.04480 -0.35019 58 Ru -0.00201 0.00197 0.00706 59 Ru 0.02059 0.00561 -0.02716 60 Ru 0.02866 0.04150 -0.00970 61 Ru -0.00124 -0.00001 1.64912 62 Ru -0.00134 -0.00537 -2.43650 63 Ru 0.01538 0.00085 0.35396 64 Ru 0.04917 0.01632 -0.29238 65 Ru 0.00462 0.01276 0.01182 66 Ru -0.00260 -0.01596 -0.01572 67 O 0.02014 0.04986 -0.02503 68 O -0.02079 0.01784 0.02128 69 O 0.01864 -0.00943 0.01676 70 Ni 0.01076 0.00794 0.00866 71 Ni 0.01694 -0.00306 0.01087 72 Ni -0.01788 -0.01482 -0.03331 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196337 0.004072 20.165847 ( 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 0.002293 0.006084 23.388930 ( 0.0000, 0.0000, 0.0000) 9 O 3.205372 -0.011132 22.730390 ( 0.0000, 0.0000, 0.0000) 10 O 1.222991 1.543436 21.434027 ( 0.0000, 0.0000, 0.0000) 11 O 5.126727 1.555616 21.447838 ( 0.0000, 0.0000, 0.0000) 12 O 0.028018 0.175889 25.880728 ( 0.0000, 0.0000, 0.0000) 13 O 4.458072 1.585180 24.712467 ( 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 3.184964 3.094097 20.171647 ( 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 0.030443 3.126942 23.356960 ( 0.0000, 0.0000, 0.0000) 23 O 3.164516 3.120813 22.741333 ( 0.0000, 0.0000, 0.0000) 24 O 1.225289 4.640442 21.377574 ( 0.0000, 0.0000, 0.0000) 25 O 5.130407 4.647956 21.410283 ( 0.0000, 0.0000, 0.0000) 26 O 0.113541 3.131335 25.766906 ( 0.0000, 0.0000, 0.0000) 27 O 4.295541 4.639076 24.611403 ( 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 3.185795 6.213751 20.169396 ( 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 0.073437 6.161520 23.315780 ( 0.0000, 0.0000, 0.0000) 37 O 3.154101 6.211840 22.566349 ( 0.0000, 0.0000, 0.0000) 38 O 1.224524 7.782436 21.414248 ( 0.0000, 0.0000, 0.0000) 39 O 5.135874 7.761336 21.431853 ( 0.0000, 0.0000, 0.0000) 40 O 0.173221 6.113024 25.694930 ( 0.0000, 0.0000, 0.0000) 41 O 4.491345 7.750916 24.709161 ( 0.0000, 0.0000, 0.0000) 42 O 2.048606 7.723125 24.704829 ( 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 -0.022919 -0.006963 21.469366 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.163476 1.537353 21.477567 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.245073 -0.115715 24.939501 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067186 1.582094 24.763597 ( 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 -0.022789 3.105541 21.432003 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.168829 4.634784 21.429475 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.255858 3.097635 24.849728 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.019928 6.204419 21.444945 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.176770 7.798056 21.436157 ( 0.0000, 0.0000, 0.0000) 67 O 2.774206 3.306918 26.450348 ( 0.0000, 0.0000, 0.0000) 68 O 3.218441 0.060802 26.612999 ( 0.0000, 0.0000, 0.0000) 69 O 2.025291 1.481802 24.606797 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.069274 7.727194 24.628226 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.075699 4.696338 24.556229 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.253653 6.224189 24.464144 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:24:21 -3.23 +inf -512.369706 3 1 +3.2874 iter: 2 18:25:18 -2.72 -2.71 -519.228615 3 1 +2.4587 iter: 3 18:26:16 -2.66 -1.65 -512.215724 3 1 +3.0011 iter: 4 18:27:13 -3.33 -2.96 -512.274371 3 1 +3.1513 iter: 5 18:28:11 -3.73 -3.47 -512.281447 3 1 +3.1649 iter: 6 18:29:08 -4.09 -3.37 -512.284332 3 1 +3.2223 iter: 7 18:30:06 -4.40 -3.66 -512.292240 2 1 +3.2423 iter: 8 18:31:04 -4.94 -3.34 -512.285788 2 1 +3.2509 iter: 9 18:32:01 -5.29 -3.89 -512.283822 2 1 +3.2516 iter: 10 18:32:59 -5.83 -3.66 -512.285410 2 1 +3.2562 iter: 11 18:33:56 -6.00 -3.90 -512.285725 2 1 +3.2526 iter: 12 18:34:54 -6.20 -3.99 -512.285045 2 1 +3.2534 iter: 13 18:35:51 -6.40 -4.16 -512.284202 2 1 +3.2480 iter: 14 18:36:49 -6.70 -4.09 -512.284867 2 1 +3.2502 iter: 15 18:37:46 -6.79 -4.29 -512.284868 2 1 +3.2511 iter: 16 18:38:43 -6.57 -4.30 -512.285649 2 1 +3.2513 iter: 17 18:39:41 -6.76 -4.07 -512.285004 2 1 +3.2543 iter: 18 18:40:38 -6.81 -4.39 -512.284929 2 1 +3.2528 iter: 19 18:41:36 -6.86 -4.58 -512.284726 2 1 +3.2512 iter: 20 18:42:34 -7.00 -4.69 -512.285007 2 1 +3.2522 iter: 21 18:43:31 -7.48 -4.79 -512.284887 2 1 +3.2519 Converged after 21 iterations. Dipole moment: (-74.440072, -53.280767, -0.379112) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.249880) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002382) 1 O ( 0.000000, 0.000000, 0.025140) 2 O ( 0.000000, 0.000000, -0.010258) 3 O ( 0.000000, 0.000000, -0.009945) 4 O ( 0.000000, 0.000000, -0.012943) 5 O ( 0.000000, 0.000000, -0.001800) 6 O ( 0.000000, 0.000000, -0.000448) 7 O ( 0.000000, 0.000000, -0.000649) 8 O ( 0.000000, 0.000000, 0.004716) 9 O ( 0.000000, 0.000000, 0.004646) 10 O ( 0.000000, 0.000000, 0.004570) 11 O ( 0.000000, 0.000000, 0.003106) 12 O ( 0.000000, 0.000000, -0.221911) 13 O ( 0.000000, 0.000000, -0.003213) 14 O ( 0.000000, 0.000000, 0.001547) 15 O ( 0.000000, 0.000000, 0.024913) 16 O ( 0.000000, 0.000000, -0.008838) 17 O ( 0.000000, 0.000000, -0.008486) 18 O ( 0.000000, 0.000000, -0.006858) 19 O ( 0.000000, 0.000000, -0.006378) 20 O ( 0.000000, 0.000000, -0.000872) 21 O ( 0.000000, 0.000000, -0.001341) 22 O ( 0.000000, 0.000000, 0.024449) 23 O ( 0.000000, 0.000000, 0.005870) 24 O ( 0.000000, 0.000000, 0.000468) 25 O ( 0.000000, 0.000000, -0.000125) 26 O ( 0.000000, 0.000000, -0.118103) 27 O ( 0.000000, 0.000000, 0.062301) 28 O ( 0.000000, 0.000000, 0.000821) 29 O ( 0.000000, 0.000000, 0.024343) 30 O ( 0.000000, 0.000000, -0.008268) 31 O ( 0.000000, 0.000000, -0.008075) 32 O ( 0.000000, 0.000000, -0.007362) 33 O ( 0.000000, 0.000000, 0.000711) 34 O ( 0.000000, 0.000000, -0.000719) 35 O ( 0.000000, 0.000000, -0.001045) 36 O ( 0.000000, 0.000000, 0.044225) 37 O ( 0.000000, 0.000000, 0.045601) 38 O ( 0.000000, 0.000000, -0.001490) 39 O ( 0.000000, 0.000000, -0.001736) 40 O ( 0.000000, 0.000000, 0.265191) 41 O ( 0.000000, 0.000000, 0.095167) 42 O ( 0.000000, 0.000000, 0.056435) 43 O ( 0.000000, 0.000000, 0.138533) 44 O ( 0.000000, 0.000000, 0.137843) 45 O ( 0.000000, 0.000000, 0.133993) 46 Ru ( 0.000000, 0.000000, -0.143797) 47 Ru ( 0.000000, 0.000000, 0.577738) 48 Ru ( 0.000000, 0.000000, -0.060892) 49 Ru ( 0.000000, 0.000000, -0.000007) 50 Ru ( 0.000000, 0.000000, 0.110522) 51 Ru ( 0.000000, 0.000000, -0.016843) 52 Ru ( 0.000000, 0.000000, -0.025368) 53 Ru ( 0.000000, 0.000000, -0.863159) 54 Ru ( 0.000000, 0.000000, -0.147910) 55 Ru ( 0.000000, 0.000000, 0.556604) 56 Ru ( 0.000000, 0.000000, -0.086111) 57 Ru ( 0.000000, 0.000000, 0.025364) 58 Ru ( 0.000000, 0.000000, 0.074358) 59 Ru ( 0.000000, 0.000000, -0.003184) 60 Ru ( 0.000000, 0.000000, -0.046334) 61 Ru ( 0.000000, 0.000000, -0.107525) 62 Ru ( 0.000000, 0.000000, 0.547253) 63 Ru ( 0.000000, 0.000000, -0.068174) 64 Ru ( 0.000000, 0.000000, 0.031775) 65 Ru ( 0.000000, 0.000000, -0.116173) 66 Ru ( 0.000000, 0.000000, -0.121587) 67 O ( 0.000000, 0.000000, -0.013820) 68 O ( 0.000000, 0.000000, -0.046419) 69 O ( 0.000000, 0.000000, -0.012165) 70 Ni ( 0.000000, 0.000000, 0.674865) 71 Ni ( 0.000000, 0.000000, 0.574016) 72 Ni ( 0.000000, 0.000000, 1.060455) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +390.998621 Potential: -543.124036 External: +0.000000 XC: -383.219149 Entropy (-ST): -1.630841 Local: +23.875097 -------------------------- Free energy: -513.100307 Extrapolated: -512.284887 Dipole-layer corrected work functions: 5.650764, 6.800957 eV Spin contamination: 2.839605 electrons Fermi level: -6.22586 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42485 0.29324 -6.21882 0.16080 0 338 -6.35104 0.25921 -6.16941 0.12083 0 339 -6.31938 0.23938 -6.15914 0.11304 0 340 -6.29173 0.21966 -6.11042 0.07989 1 337 -6.37455 0.27187 -6.21586 0.15834 1 338 -6.35318 0.26043 -6.19020 0.13726 1 339 -6.26842 0.20161 -6.12816 0.09116 1 340 -6.24176 0.17989 -6.09758 0.07236 Gap: 0.016 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00621 0.00640 -0.37325 1 O -0.00630 -0.02507 0.42623 2 O -0.47417 0.00209 -0.67296 3 O 0.47784 0.00017 -0.67257 4 O -0.00824 -0.01403 -0.01502 5 O -0.08166 0.07634 0.62294 6 O -0.00249 0.01152 -0.05814 7 O 0.00233 -0.00127 -0.08179 8 O 0.01418 0.00070 -0.00498 9 O 0.00484 0.00851 -0.00495 10 O 0.00404 -0.00345 -0.00914 11 O 0.00384 0.00792 0.00162 12 O -0.01283 -0.01615 -0.00774 13 O -0.02876 -0.00514 0.00323 14 O -0.00116 -0.00920 -0.35805 15 O 0.00287 0.02037 0.42531 16 O -0.47330 -0.00268 -0.67116 17 O 0.47681 -0.00369 -0.67045 18 O 0.01034 -0.00734 -0.02365 19 O -0.07284 -0.16621 0.34159 20 O -0.05661 -0.01491 -0.01793 21 O 0.04183 -0.01053 -0.06264 22 O 0.00718 0.00005 0.00724 23 O -0.01482 0.00140 -0.01539 24 O 0.00524 0.00920 -0.01027 25 O 0.00130 0.00620 -0.00803 26 O -0.03667 -0.01512 -0.00040 27 O 0.02311 0.01251 -0.04004 28 O -0.00606 -0.00457 -0.34825 29 O -0.00490 0.00529 0.40156 30 O -0.47087 0.00212 -0.67204 31 O 0.47360 0.00198 -0.66894 32 O 0.00682 -0.00274 -0.02701 33 O -0.06181 -0.00245 0.43178 34 O -0.04536 -0.01457 -0.03275 35 O 0.04118 0.00052 -0.05218 36 O 0.00724 0.01622 0.01571 37 O 0.01077 0.00016 0.03379 38 O 0.00813 -0.01401 -0.00832 39 O -0.00151 -0.00360 -0.00300 40 O 0.00174 0.00085 0.00832 41 O 0.00094 0.01637 0.00454 42 O 0.00261 0.04402 -0.00275 43 O 0.00007 0.00794 1.51088 44 O 0.00167 -0.00604 1.50005 45 O 0.00058 -0.00053 1.52088 46 Ru -0.00386 0.00010 1.66182 47 Ru -0.00479 0.00391 -2.45306 48 Ru 0.02208 0.05189 0.28387 49 Ru 0.02537 -0.04540 -0.26737 50 Ru 0.01407 0.00188 0.00084 51 Ru 0.00296 0.00279 0.01167 52 Ru 0.00358 0.00570 0.00828 53 Ru -0.00517 -0.00144 0.00685 54 Ru -0.00141 -0.00012 1.65948 55 Ru -0.01080 0.00215 -2.43233 56 Ru -0.00152 -0.06638 0.36266 57 Ru 0.03553 0.04792 -0.34904 58 Ru 0.00082 0.00796 0.01477 59 Ru 0.01268 0.00656 -0.01938 60 Ru 0.03851 -0.01243 0.01077 61 Ru -0.00130 0.00009 1.65219 62 Ru -0.00122 -0.00568 -2.43525 63 Ru 0.01517 -0.00058 0.34221 64 Ru 0.04986 0.01323 -0.29159 65 Ru 0.00246 0.00735 -0.00125 66 Ru -0.00109 -0.01270 0.00234 67 O -0.00501 0.05543 -0.04737 68 O -0.01011 0.00186 0.00875 69 O 0.01577 -0.01256 0.01045 70 Ni -0.00914 0.00198 0.00578 71 Ni 0.02499 0.01180 0.01024 72 Ni -0.01207 -0.01137 -0.05665 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196425 0.005375 20.165196 ( 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 0.002957 0.005615 23.388598 ( 0.0000, 0.0000, 0.0000) 9 O 3.207466 -0.012771 22.729794 ( 0.0000, 0.0000, 0.0000) 10 O 1.223704 1.543041 21.434721 ( 0.0000, 0.0000, 0.0000) 11 O 5.126831 1.555204 21.449012 ( 0.0000, 0.0000, 0.0000) 12 O 0.028812 0.178293 25.882061 ( 0.0000, 0.0000, 0.0000) 13 O 4.458424 1.586240 24.713897 ( 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 3.186054 3.092875 20.171680 ( 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 0.030571 3.124781 23.355987 ( 0.0000, 0.0000, 0.0000) 23 O 3.165480 3.121236 22.742891 ( 0.0000, 0.0000, 0.0000) 24 O 1.226074 4.639703 21.378270 ( 0.0000, 0.0000, 0.0000) 25 O 5.131647 4.647052 21.410826 ( 0.0000, 0.0000, 0.0000) 26 O 0.111490 3.130935 25.766386 ( 0.0000, 0.0000, 0.0000) 27 O 4.299201 4.641781 24.608750 ( 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 3.185322 6.213412 20.168233 ( 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 0.072737 6.161663 23.317227 ( 0.0000, 0.0000, 0.0000) 37 O 3.154004 6.211434 22.564556 ( 0.0000, 0.0000, 0.0000) 38 O 1.223328 7.782552 21.412703 ( 0.0000, 0.0000, 0.0000) 39 O 5.134614 7.761562 21.433613 ( 0.0000, 0.0000, 0.0000) 40 O 0.181296 6.112608 25.695501 ( 0.0000, 0.0000, 0.0000) 41 O 4.491076 7.751871 24.711073 ( 0.0000, 0.0000, 0.0000) 42 O 2.050920 7.723667 24.704714 ( 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 -0.023537 -0.006847 21.469328 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.164238 1.536594 21.477868 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.247330 -0.115735 24.943379 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.068643 1.581975 24.762923 ( 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 -0.022011 3.104844 21.431693 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.170189 4.634583 21.428189 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.257070 3.100909 24.843092 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.019894 6.204234 21.446490 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.175655 7.797724 21.434867 ( 0.0000, 0.0000, 0.0000) 67 O 2.765452 3.319338 26.439522 ( 0.0000, 0.0000, 0.0000) 68 O 3.215822 0.064946 26.616556 ( 0.0000, 0.0000, 0.0000) 69 O 2.026738 1.481071 24.606688 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.072170 7.727349 24.629775 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.074629 4.695550 24.557291 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.254056 6.223688 24.462463 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:45:42 -2.81 +inf -512.300999 3 1 +3.2986 iter: 2 18:46:40 -3.45 -3.23 -512.531827 3 1 +3.1859 iter: 3 18:47:38 -3.65 -2.37 -512.304186 3 1 +3.1700 iter: 4 18:48:35 -4.19 -2.97 -512.287571 3 1 +3.2357 iter: 5 18:49:33 -4.81 -3.55 -512.285134 3 1 +3.2449 iter: 6 18:50:30 -5.21 -3.54 -512.288252 3 1 +3.2625 iter: 7 18:51:28 -5.53 -3.80 -512.288645 2 1 +3.2640 iter: 8 18:52:25 -5.75 -3.79 -512.287448 2 1 +3.2658 iter: 9 18:53:23 -5.92 -3.89 -512.287421 2 1 +3.2580 iter: 10 18:54:20 -6.10 -3.91 -512.286337 2 1 +3.2611 iter: 11 18:55:18 -6.16 -3.62 -512.287894 2 1 +3.2633 iter: 12 18:56:16 -6.36 -4.01 -512.286381 2 1 +3.2579 iter: 13 18:57:13 -6.01 -3.90 -512.287688 2 1 +3.2655 iter: 14 18:58:10 -6.07 -4.19 -512.288421 2 1 +3.2629 iter: 15 18:59:08 -6.04 -3.88 -512.287318 2 1 +3.2631 iter: 16 19:00:05 -6.42 -4.47 -512.287590 2 1 +3.2634 iter: 17 19:01:03 -6.81 -4.34 -512.287616 2 1 +3.2656 iter: 18 19:02:00 -7.22 -4.44 -512.287292 2 1 +3.2642 iter: 19 19:02:57 -7.83 -4.56 -512.287431 2 1 +3.2647 Converged after 19 iterations. Dipole moment: (-74.596906, -53.438918, -0.379063) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.262077) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002391) 1 O ( 0.000000, 0.000000, 0.025188) 2 O ( 0.000000, 0.000000, -0.010354) 3 O ( 0.000000, 0.000000, -0.010045) 4 O ( 0.000000, 0.000000, -0.012858) 5 O ( 0.000000, 0.000000, -0.001852) 6 O ( 0.000000, 0.000000, -0.000460) 7 O ( 0.000000, 0.000000, -0.000652) 8 O ( 0.000000, 0.000000, 0.004923) 9 O ( 0.000000, 0.000000, 0.004850) 10 O ( 0.000000, 0.000000, 0.004605) 11 O ( 0.000000, 0.000000, 0.003057) 12 O ( 0.000000, 0.000000, -0.222643) 13 O ( 0.000000, 0.000000, -0.003192) 14 O ( 0.000000, 0.000000, 0.001568) 15 O ( 0.000000, 0.000000, 0.024961) 16 O ( 0.000000, 0.000000, -0.008928) 17 O ( 0.000000, 0.000000, -0.008578) 18 O ( 0.000000, 0.000000, -0.006798) 19 O ( 0.000000, 0.000000, -0.006435) 20 O ( 0.000000, 0.000000, -0.000878) 21 O ( 0.000000, 0.000000, -0.001351) 22 O ( 0.000000, 0.000000, 0.024540) 23 O ( 0.000000, 0.000000, 0.005998) 24 O ( 0.000000, 0.000000, 0.000409) 25 O ( 0.000000, 0.000000, -0.000012) 26 O ( 0.000000, 0.000000, -0.118735) 27 O ( 0.000000, 0.000000, 0.062394) 28 O ( 0.000000, 0.000000, 0.000854) 29 O ( 0.000000, 0.000000, 0.024428) 30 O ( 0.000000, 0.000000, -0.008342) 31 O ( 0.000000, 0.000000, -0.008143) 32 O ( 0.000000, 0.000000, -0.007324) 33 O ( 0.000000, 0.000000, 0.000727) 34 O ( 0.000000, 0.000000, -0.000724) 35 O ( 0.000000, 0.000000, -0.001060) 36 O ( 0.000000, 0.000000, 0.044790) 37 O ( 0.000000, 0.000000, 0.045552) 38 O ( 0.000000, 0.000000, -0.001496) 39 O ( 0.000000, 0.000000, -0.001778) 40 O ( 0.000000, 0.000000, 0.266497) 41 O ( 0.000000, 0.000000, 0.094803) 42 O ( 0.000000, 0.000000, 0.056791) 43 O ( 0.000000, 0.000000, 0.139307) 44 O ( 0.000000, 0.000000, 0.138705) 45 O ( 0.000000, 0.000000, 0.134781) 46 Ru ( 0.000000, 0.000000, -0.144574) 47 Ru ( 0.000000, 0.000000, 0.579808) 48 Ru ( 0.000000, 0.000000, -0.061128) 49 Ru ( 0.000000, 0.000000, 0.000079) 50 Ru ( 0.000000, 0.000000, 0.110409) 51 Ru ( 0.000000, 0.000000, -0.016585) 52 Ru ( 0.000000, 0.000000, -0.025527) 53 Ru ( 0.000000, 0.000000, -0.866189) 54 Ru ( 0.000000, 0.000000, -0.148957) 55 Ru ( 0.000000, 0.000000, 0.558885) 56 Ru ( 0.000000, 0.000000, -0.086651) 57 Ru ( 0.000000, 0.000000, 0.025223) 58 Ru ( 0.000000, 0.000000, 0.074454) 59 Ru ( 0.000000, 0.000000, -0.001479) 60 Ru ( 0.000000, 0.000000, -0.047445) 61 Ru ( 0.000000, 0.000000, -0.107996) 62 Ru ( 0.000000, 0.000000, 0.549427) 63 Ru ( 0.000000, 0.000000, -0.068460) 64 Ru ( 0.000000, 0.000000, 0.031720) 65 Ru ( 0.000000, 0.000000, -0.115320) 66 Ru ( 0.000000, 0.000000, -0.121019) 67 O ( 0.000000, 0.000000, -0.013792) 68 O ( 0.000000, 0.000000, -0.046677) 69 O ( 0.000000, 0.000000, -0.012587) 70 Ni ( 0.000000, 0.000000, 0.679907) 71 Ni ( 0.000000, 0.000000, 0.577204) 72 Ni ( 0.000000, 0.000000, 1.058449) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.153346 Potential: -543.252714 External: +0.000000 XC: -383.246204 Entropy (-ST): -1.629927 Local: +23.873105 -------------------------- Free energy: -513.102395 Extrapolated: -512.287431 Dipole-layer corrected work functions: 5.650513, 6.800558 eV Spin contamination: 2.845897 electrons Fermi level: -6.22554 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42487 0.29337 -6.21822 0.16057 0 338 -6.35172 0.25978 -6.16925 0.12096 0 339 -6.31965 0.23977 -6.15852 0.11282 0 340 -6.29193 0.22005 -6.10963 0.07961 1 337 -6.37462 0.27207 -6.21428 0.15729 1 338 -6.35340 0.26074 -6.18953 0.13698 1 339 -6.26858 0.20199 -6.12795 0.09124 1 340 -6.24182 0.18021 -6.09690 0.07215 Gap: 0.016 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00623 0.00604 -0.37391 1 O -0.00645 -0.02596 0.42667 2 O -0.47375 0.00229 -0.67284 3 O 0.47731 0.00019 -0.67253 4 O -0.00825 -0.03486 0.00034 5 O -0.08578 0.07862 0.62436 6 O -0.00070 0.01150 -0.06169 7 O 0.00087 0.00040 -0.08394 8 O 0.00819 0.00163 0.01081 9 O -0.00703 0.01543 -0.00321 10 O 0.00443 -0.00472 -0.01836 11 O 0.00667 0.01477 -0.00902 12 O -0.01643 -0.03643 -0.00739 13 O -0.02282 -0.01234 0.00158 14 O -0.00134 -0.00920 -0.35855 15 O 0.00235 0.02086 0.42502 16 O -0.47287 -0.00293 -0.67101 17 O 0.47644 -0.00376 -0.67037 18 O 0.00231 -0.00162 -0.02159 19 O -0.07040 -0.16964 0.34133 20 O -0.05652 -0.01568 -0.01802 21 O 0.04151 -0.01325 -0.06255 22 O 0.01309 0.01640 0.01752 23 O -0.02101 0.00233 -0.05187 24 O 0.00250 0.02014 -0.01624 25 O -0.00811 0.01642 -0.00955 26 O -0.03553 -0.01908 0.00818 27 O 0.03477 0.01303 -0.03139 28 O -0.00600 -0.00422 -0.34841 29 O -0.00480 0.00605 0.40044 30 O -0.47055 0.00215 -0.67181 31 O 0.47321 0.00200 -0.66880 32 O 0.01923 -0.00099 -0.01215 33 O -0.06446 -0.00312 0.44325 34 O -0.04541 -0.01419 -0.03178 35 O 0.04154 0.00141 -0.05157 36 O 0.00835 0.02153 0.00647 37 O 0.00934 0.00187 0.03639 38 O 0.02332 -0.02123 0.00831 39 O 0.00587 -0.00943 -0.01250 40 O -0.03860 -0.00540 0.00571 41 O 0.03779 0.00565 0.01481 42 O 0.00218 0.03542 0.00172 43 O 0.00004 0.00828 1.51161 44 O 0.00164 -0.00619 1.50048 45 O 0.00055 -0.00069 1.52132 46 Ru -0.00391 0.00004 1.66104 47 Ru -0.00444 0.00366 -2.45255 48 Ru 0.02270 0.05701 0.27698 49 Ru 0.02504 -0.04557 -0.26826 50 Ru 0.01856 -0.00881 0.00547 51 Ru -0.00537 0.00151 0.01468 52 Ru -0.02463 0.04331 0.01607 53 Ru 0.00151 0.00286 0.01260 54 Ru -0.00142 -0.00011 1.65848 55 Ru -0.01071 0.00275 -2.43170 56 Ru -0.00053 -0.07053 0.36107 57 Ru 0.03513 0.05152 -0.34729 58 Ru 0.00420 0.01265 0.01779 59 Ru 0.00102 0.00066 -0.01824 60 Ru 0.05327 -0.04945 0.02564 61 Ru -0.00139 0.00017 1.65118 62 Ru -0.00103 -0.00612 -2.43508 63 Ru 0.01542 -0.00227 0.33011 64 Ru 0.05087 0.01007 -0.28914 65 Ru 0.00115 0.00374 -0.01290 66 Ru 0.00418 -0.00421 0.01105 67 O 0.00450 0.04318 -0.07497 68 O 0.01641 -0.02436 -0.01664 69 O 0.01137 -0.00752 0.00271 70 Ni -0.02824 0.00266 -0.00013 71 Ni 0.02993 0.02187 0.00239 72 Ni -0.00054 0.00462 -0.05145 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196288 0.004997 20.164907 ( 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 0.003143 0.005311 23.388690 ( 0.0000, 0.0000, 0.0000) 9 O 3.208444 -0.013270 22.729599 ( 0.0000, 0.0000, 0.0000) 10 O 1.224113 1.542392 21.434842 ( 0.0000, 0.0000, 0.0000) 11 O 5.127077 1.555151 21.449214 ( 0.0000, 0.0000, 0.0000) 12 O 0.029298 0.179072 25.882942 ( 0.0000, 0.0000, 0.0000) 13 O 4.458340 1.586524 24.714736 ( 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 3.186527 3.092453 20.171416 ( 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 0.031028 3.124027 23.355882 ( 0.0000, 0.0000, 0.0000) 23 O 3.165849 3.121552 22.742954 ( 0.0000, 0.0000, 0.0000) 24 O 1.226586 4.639590 21.378542 ( 0.0000, 0.0000, 0.0000) 25 O 5.132127 4.646746 21.410783 ( 0.0000, 0.0000, 0.0000) 26 O 0.110208 3.130721 25.766413 ( 0.0000, 0.0000, 0.0000) 27 O 4.301787 4.643600 24.607347 ( 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 3.185302 6.213288 20.167858 ( 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 0.072191 6.161919 23.317977 ( 0.0000, 0.0000, 0.0000) 37 O 3.154056 6.211244 22.565107 ( 0.0000, 0.0000, 0.0000) 38 O 1.223099 7.782093 21.412448 ( 0.0000, 0.0000, 0.0000) 39 O 5.134067 7.761337 21.434420 ( 0.0000, 0.0000, 0.0000) 40 O 0.185243 6.112127 25.695757 ( 0.0000, 0.0000, 0.0000) 41 O 4.491676 7.753138 24.712836 ( 0.0000, 0.0000, 0.0000) 42 O 2.052014 7.724487 24.705263 ( 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 -0.023543 -0.007119 21.469455 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.164663 1.536146 21.477989 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.248004 -0.115163 24.945304 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.069512 1.581834 24.763236 ( 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 -0.021485 3.104555 21.431879 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.170968 4.634748 21.427610 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.259190 3.102093 24.838850 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.019771 6.204040 21.447019 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.175225 7.797242 21.435054 ( 0.0000, 0.0000, 0.0000) 67 O 2.760231 3.327880 26.431333 ( 0.0000, 0.0000, 0.0000) 68 O 3.214526 0.066577 26.618088 ( 0.0000, 0.0000, 0.0000) 69 O 2.027570 1.480474 24.606336 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.073258 7.727515 24.630559 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.073253 4.695425 24.557827 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.255183 6.224185 24.461765 ( 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 19:05:09 -3.22 +inf -512.314927 3 1 +3.2926 iter: 2 19:06:06 -2.98 -2.82 -515.605202 3 1 +2.9532 iter: 3 19:07:04 -2.89 -1.86 -512.222251 3 1 +3.0718 iter: 4 19:08:02 -3.68 -2.94 -512.282787 3 1 +3.1931 iter: 5 19:08:59 -3.86 -3.10 -512.279980 3 1 +3.2284 iter: 6 19:09:57 -4.14 -3.57 -512.286380 3 1 +3.2680 iter: 7 19:10:54 -4.58 -3.72 -512.287047 3 1 +3.2655 iter: 8 19:11:52 -4.99 -3.91 -512.287659 2 1 +3.2700 iter: 9 19:12:49 -5.42 -3.85 -512.287562 2 1 +3.2682 iter: 10 19:13:46 -5.52 -3.77 -512.296784 2 1 +3.2679 iter: 11 19:14:44 -5.48 -3.31 -512.287645 2 1 +3.2644 iter: 12 19:15:42 -5.89 -4.10 -512.288303 2 1 +3.2736 iter: 13 19:16:39 -6.58 -4.10 -512.288645 2 1 +3.2719 iter: 14 19:17:37 -6.42 -4.11 -512.288695 2 1 +3.2714 iter: 15 19:18:34 -6.28 -4.21 -512.288066 2 1 +3.2715 iter: 16 19:19:32 -6.81 -4.57 -512.288321 2 1 +3.2714 iter: 17 19:20:29 -6.80 -4.56 -512.288219 2 1 +3.2731 iter: 18 19:21:27 -7.37 -4.76 -512.288408 2 1 +3.2736 iter: 19 19:22:24 -7.74 -4.69 -512.288324 2 1 +3.2740 Converged after 19 iterations. Dipole moment: (-74.712763, -53.446437, -0.377962) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.270927) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002377) 1 O ( 0.000000, 0.000000, 0.025175) 2 O ( 0.000000, 0.000000, -0.010295) 3 O ( 0.000000, 0.000000, -0.009989) 4 O ( 0.000000, 0.000000, -0.012804) 5 O ( 0.000000, 0.000000, -0.001871) 6 O ( 0.000000, 0.000000, -0.000463) 7 O ( 0.000000, 0.000000, -0.000646) 8 O ( 0.000000, 0.000000, 0.004935) 9 O ( 0.000000, 0.000000, 0.004981) 10 O ( 0.000000, 0.000000, 0.004601) 11 O ( 0.000000, 0.000000, 0.003044) 12 O ( 0.000000, 0.000000, -0.221988) 13 O ( 0.000000, 0.000000, -0.003167) 14 O ( 0.000000, 0.000000, 0.001571) 15 O ( 0.000000, 0.000000, 0.024949) 16 O ( 0.000000, 0.000000, -0.008875) 17 O ( 0.000000, 0.000000, -0.008530) 18 O ( 0.000000, 0.000000, -0.006727) 19 O ( 0.000000, 0.000000, -0.006405) 20 O ( 0.000000, 0.000000, -0.000875) 21 O ( 0.000000, 0.000000, -0.001355) 22 O ( 0.000000, 0.000000, 0.024289) 23 O ( 0.000000, 0.000000, 0.006048) 24 O ( 0.000000, 0.000000, 0.000348) 25 O ( 0.000000, 0.000000, 0.000082) 26 O ( 0.000000, 0.000000, -0.117780) 27 O ( 0.000000, 0.000000, 0.062385) 28 O ( 0.000000, 0.000000, 0.000838) 29 O ( 0.000000, 0.000000, 0.024429) 30 O ( 0.000000, 0.000000, -0.008279) 31 O ( 0.000000, 0.000000, -0.008078) 32 O ( 0.000000, 0.000000, -0.007264) 33 O ( 0.000000, 0.000000, 0.000717) 34 O ( 0.000000, 0.000000, -0.000721) 35 O ( 0.000000, 0.000000, -0.001063) 36 O ( 0.000000, 0.000000, 0.045313) 37 O ( 0.000000, 0.000000, 0.045473) 38 O ( 0.000000, 0.000000, -0.001514) 39 O ( 0.000000, 0.000000, -0.001786) 40 O ( 0.000000, 0.000000, 0.268760) 41 O ( 0.000000, 0.000000, 0.094628) 42 O ( 0.000000, 0.000000, 0.056865) 43 O ( 0.000000, 0.000000, 0.138675) 44 O ( 0.000000, 0.000000, 0.138159) 45 O ( 0.000000, 0.000000, 0.134171) 46 Ru ( 0.000000, 0.000000, -0.143983) 47 Ru ( 0.000000, 0.000000, 0.577962) 48 Ru ( 0.000000, 0.000000, -0.060886) 49 Ru ( 0.000000, 0.000000, 0.000222) 50 Ru ( 0.000000, 0.000000, 0.109774) 51 Ru ( 0.000000, 0.000000, -0.015817) 52 Ru ( 0.000000, 0.000000, -0.025400) 53 Ru ( 0.000000, 0.000000, -0.864889) 54 Ru ( 0.000000, 0.000000, -0.148604) 55 Ru ( 0.000000, 0.000000, 0.557204) 56 Ru ( 0.000000, 0.000000, -0.086696) 57 Ru ( 0.000000, 0.000000, 0.024997) 58 Ru ( 0.000000, 0.000000, 0.074071) 59 Ru ( 0.000000, 0.000000, 0.000269) 60 Ru ( 0.000000, 0.000000, -0.048383) 61 Ru ( 0.000000, 0.000000, -0.107475) 62 Ru ( 0.000000, 0.000000, 0.547476) 63 Ru ( 0.000000, 0.000000, -0.068261) 64 Ru ( 0.000000, 0.000000, 0.031553) 65 Ru ( 0.000000, 0.000000, -0.114518) 66 Ru ( 0.000000, 0.000000, -0.120752) 67 O ( 0.000000, 0.000000, -0.013712) 68 O ( 0.000000, 0.000000, -0.046588) 69 O ( 0.000000, 0.000000, -0.012798) 70 Ni ( 0.000000, 0.000000, 0.684812) 71 Ni ( 0.000000, 0.000000, 0.579833) 72 Ni ( 0.000000, 0.000000, 1.056442) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.357714 Potential: -543.420789 External: +0.000000 XC: -383.281143 Entropy (-ST): -1.630583 Local: +23.871186 -------------------------- Free energy: -513.103616 Extrapolated: -512.288324 Dipole-layer corrected work functions: 5.650946, 6.797651 eV Spin contamination: 2.838930 electrons Fermi level: -6.22430 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42344 0.29330 -6.21709 0.16066 0 338 -6.35118 0.26018 -6.16783 0.12082 0 339 -6.31870 0.23997 -6.15710 0.11269 0 340 -6.29108 0.22033 -6.10821 0.07950 1 337 -6.37354 0.27215 -6.21236 0.15673 1 338 -6.35254 0.26095 -6.18797 0.13672 1 339 -6.26827 0.20273 -6.12668 0.09121 1 340 -6.24043 0.18008 -6.09560 0.07212 Gap: 0.016 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00621 0.00611 -0.37448 1 O -0.00640 -0.02638 0.42657 2 O -0.47338 0.00239 -0.67311 3 O 0.47688 0.00021 -0.67280 4 O -0.00579 -0.02642 0.00921 5 O -0.08618 0.07694 0.62502 6 O -0.00112 0.01078 -0.06244 7 O 0.00127 0.00033 -0.08456 8 O 0.00742 0.00705 0.00921 9 O -0.00788 0.01073 -0.01043 10 O 0.00334 0.00173 -0.01769 11 O 0.00534 0.01110 -0.00605 12 O -0.01518 -0.03579 -0.00076 13 O -0.00217 -0.01983 -0.00226 14 O -0.00142 -0.00943 -0.35913 15 O 0.00219 0.02114 0.42464 16 O -0.47247 -0.00297 -0.67125 17 O 0.47605 -0.00375 -0.67065 18 O 0.00004 -0.00104 -0.01588 19 O -0.06877 -0.16994 0.34231 20 O -0.05638 -0.01569 -0.01896 21 O 0.04133 -0.01332 -0.06310 22 O 0.01251 0.01135 0.01608 23 O -0.01787 0.00117 -0.03882 24 O 0.00187 0.02064 -0.01539 25 O -0.00680 0.01733 -0.00394 26 O -0.03463 -0.01779 0.00908 27 O 0.05121 0.00862 -0.02731 28 O -0.00595 -0.00420 -0.34848 29 O -0.00491 0.00644 0.39944 30 O -0.47013 0.00208 -0.67200 31 O 0.47274 0.00194 -0.66903 32 O 0.02072 -0.00250 -0.00491 33 O -0.06465 -0.00245 0.44303 34 O -0.04480 -0.01462 -0.03348 35 O 0.04073 0.00067 -0.05224 36 O 0.01169 0.02507 -0.00362 37 O 0.00829 0.00358 0.01581 38 O 0.02337 -0.01868 0.01010 39 O 0.00756 -0.00484 -0.01069 40 O -0.02999 0.00021 0.00779 41 O 0.03177 0.00899 0.01757 42 O -0.00258 0.02085 0.00008 43 O -0.00002 0.00830 1.51080 44 O 0.00163 -0.00603 1.49934 45 O 0.00054 -0.00067 1.52023 46 Ru -0.00393 0.00009 1.66145 47 Ru -0.00434 0.00376 -2.45441 48 Ru 0.02247 0.05873 0.27571 49 Ru 0.02467 -0.04531 -0.26960 50 Ru 0.01373 -0.01014 0.00840 51 Ru -0.00447 -0.01381 -0.00073 52 Ru -0.03129 0.04469 0.00282 53 Ru 0.00734 0.00754 0.00613 54 Ru -0.00145 -0.00012 1.65881 55 Ru -0.01063 0.00275 -2.43341 56 Ru 0.00032 -0.07284 0.35790 57 Ru 0.03505 0.05280 -0.34808 58 Ru 0.00420 0.01397 0.01743 59 Ru -0.00722 0.00753 -0.01816 60 Ru 0.03116 -0.03803 -0.00351 61 Ru -0.00144 0.00013 1.65153 62 Ru -0.00090 -0.00627 -2.43696 63 Ru 0.01503 -0.00293 0.32664 64 Ru 0.05178 0.00846 -0.28947 65 Ru 0.00092 0.00026 -0.01146 66 Ru 0.01262 0.00390 0.01377 67 O 0.00058 0.02870 -0.03719 68 O 0.02271 -0.02643 -0.00181 69 O 0.00487 -0.00446 0.00256 70 Ni -0.02362 0.00207 -0.00154 71 Ni 0.03029 0.02192 0.00052 72 Ni -0.00102 0.01250 -0.04021 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195744 0.003348 20.164711 ( 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 0.003527 0.004757 23.388921 ( 0.0000, 0.0000, 0.0000) 9 O 3.210722 -0.014234 22.728765 ( 0.0000, 0.0000, 0.0000) 10 O 1.225024 1.540776 21.434926 ( 0.0000, 0.0000, 0.0000) 11 O 5.128022 1.555100 21.449623 ( 0.0000, 0.0000, 0.0000) 12 O 0.030258 0.179999 25.885391 ( 0.0000, 0.0000, 0.0000) 13 O 4.459040 1.586290 24.716676 ( 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 3.187702 3.091601 20.170706 ( 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 0.032388 3.122344 23.356003 ( 0.0000, 0.0000, 0.0000) 23 O 3.166646 3.122460 22.742579 ( 0.0000, 0.0000, 0.0000) 24 O 1.227899 4.639681 21.378926 ( 0.0000, 0.0000, 0.0000) 25 O 5.133294 4.646270 21.410515 ( 0.0000, 0.0000, 0.0000) 26 O 0.106312 3.130124 25.766808 ( 0.0000, 0.0000, 0.0000) 27 O 4.309741 4.648370 24.603427 ( 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 3.185732 6.213031 20.167629 ( 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 0.070997 6.163116 23.319552 ( 0.0000, 0.0000, 0.0000) 37 O 3.154442 6.210732 22.566722 ( 0.0000, 0.0000, 0.0000) 38 O 1.223058 7.780490 21.412255 ( 0.0000, 0.0000, 0.0000) 39 O 5.132910 7.760927 21.436221 ( 0.0000, 0.0000, 0.0000) 40 O 0.195177 6.111009 25.696506 ( 0.0000, 0.0000, 0.0000) 41 O 4.493301 7.757253 24.717715 ( 0.0000, 0.0000, 0.0000) 42 O 2.053958 7.726254 24.706713 ( 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 -0.023445 -0.008183 21.469832 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.165791 1.534408 21.477413 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.248781 -0.112822 24.949429 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.072106 1.581539 24.764367 ( 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 -0.020015 3.104114 21.432745 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.172626 4.635508 21.426210 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.264503 3.104536 24.827018 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.019310 6.203429 21.448214 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.174727 7.796231 21.436346 ( 0.0000, 0.0000, 0.0000) 67 O 2.747448 3.350145 26.410715 ( 0.0000, 0.0000, 0.0000) 68 O 3.211768 0.069863 26.622124 ( 0.0000, 0.0000, 0.0000) 69 O 2.029587 1.478950 24.605463 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.075693 7.728210 24.632401 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.068821 4.695526 24.559177 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.258376 6.226486 24.460460 ( 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 19:24:35 -2.41 +inf -512.331225 3 1 +3.2855 iter: 2 19:25:33 -2.90 -2.93 -514.383015 3 1 +3.0217 iter: 3 19:26:31 -2.99 -1.91 -512.276976 3 1 +3.1505 iter: 4 19:27:28 -3.64 -2.96 -512.291111 3 1 +3.2278 iter: 5 19:28:26 -4.06 -3.51 -512.287139 3 1 +3.2305 iter: 6 19:29:23 -4.48 -3.36 -512.291031 3 1 +3.2863 iter: 7 19:30:20 -4.85 -3.52 -512.292407 3 1 +3.2870 iter: 8 19:31:18 -5.21 -3.68 -512.290671 2 1 +3.2946 iter: 9 19:32:15 -5.48 -3.52 -512.293845 2 1 +3.2863 iter: 10 19:33:13 -5.62 -3.48 -512.291560 2 1 +3.2898 iter: 11 19:34:10 -5.75 -3.86 -512.289837 2 1 +3.2833 iter: 12 19:35:08 -6.16 -3.77 -512.290772 2 1 +3.2885 iter: 13 19:36:05 -5.89 -3.81 -512.290320 2 1 +3.2787 iter: 14 19:37:03 -5.56 -3.85 -512.298700 3 1 +3.2885 iter: 15 19:38:00 -5.45 -3.33 -512.291491 2 1 +3.2962 iter: 16 19:38:57 -5.74 -4.00 -512.291742 2 1 +3.2932 iter: 17 19:39:55 -6.00 -3.96 -512.290882 2 1 +3.2900 iter: 18 19:40:52 -6.07 -4.33 -512.291144 2 1 +3.2892 iter: 19 19:41:50 -6.72 -4.26 -512.291114 2 1 +3.2907 iter: 20 19:42:47 -6.98 -4.43 -512.290460 2 1 +3.2892 iter: 21 19:43:45 -6.98 -4.32 -512.291368 2 1 +3.2892 iter: 22 19:44:42 -7.14 -4.22 -512.290798 2 1 +3.2908 iter: 23 19:45:39 -7.01 -4.55 -512.290876 2 1 +3.2922 iter: 24 19:46:37 -7.18 -4.71 -512.290901 2 1 +3.2931 iter: 25 19:47:34 -7.22 -4.69 -512.291048 2 1 +3.2933 iter: 26 19:48:32 -7.46 -5.06 -512.290788 2 1 +3.2925 Converged after 26 iterations. Dipole moment: (-75.022577, -53.437956, -0.377007) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.291069) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002383) 1 O ( 0.000000, 0.000000, 0.025210) 2 O ( 0.000000, 0.000000, -0.010384) 3 O ( 0.000000, 0.000000, -0.010083) 4 O ( 0.000000, 0.000000, -0.012681) 5 O ( 0.000000, 0.000000, -0.001910) 6 O ( 0.000000, 0.000000, -0.000461) 7 O ( 0.000000, 0.000000, -0.000634) 8 O ( 0.000000, 0.000000, 0.005145) 9 O ( 0.000000, 0.000000, 0.005223) 10 O ( 0.000000, 0.000000, 0.004663) 11 O ( 0.000000, 0.000000, 0.003051) 12 O ( 0.000000, 0.000000, -0.223136) 13 O ( 0.000000, 0.000000, -0.003315) 14 O ( 0.000000, 0.000000, 0.001627) 15 O ( 0.000000, 0.000000, 0.025011) 16 O ( 0.000000, 0.000000, -0.008970) 17 O ( 0.000000, 0.000000, -0.008632) 18 O ( 0.000000, 0.000000, -0.006405) 19 O ( 0.000000, 0.000000, -0.006374) 20 O ( 0.000000, 0.000000, -0.000872) 21 O ( 0.000000, 0.000000, -0.001368) 22 O ( 0.000000, 0.000000, 0.024107) 23 O ( 0.000000, 0.000000, 0.006136) 24 O ( 0.000000, 0.000000, 0.000204) 25 O ( 0.000000, 0.000000, 0.000294) 26 O ( 0.000000, 0.000000, -0.118213) 27 O ( 0.000000, 0.000000, 0.062864) 28 O ( 0.000000, 0.000000, 0.000853) 29 O ( 0.000000, 0.000000, 0.024517) 30 O ( 0.000000, 0.000000, -0.008351) 31 O ( 0.000000, 0.000000, -0.008141) 32 O ( 0.000000, 0.000000, -0.007054) 33 O ( 0.000000, 0.000000, 0.000713) 34 O ( 0.000000, 0.000000, -0.000723) 35 O ( 0.000000, 0.000000, -0.001082) 36 O ( 0.000000, 0.000000, 0.046461) 37 O ( 0.000000, 0.000000, 0.045668) 38 O ( 0.000000, 0.000000, -0.001562) 39 O ( 0.000000, 0.000000, -0.001833) 40 O ( 0.000000, 0.000000, 0.270295) 41 O ( 0.000000, 0.000000, 0.094990) 42 O ( 0.000000, 0.000000, 0.056943) 43 O ( 0.000000, 0.000000, 0.139219) 44 O ( 0.000000, 0.000000, 0.138911) 45 O ( 0.000000, 0.000000, 0.134691) 46 Ru ( 0.000000, 0.000000, -0.144723) 47 Ru ( 0.000000, 0.000000, 0.580531) 48 Ru ( 0.000000, 0.000000, -0.061074) 49 Ru ( 0.000000, 0.000000, 0.000406) 50 Ru ( 0.000000, 0.000000, 0.109404) 51 Ru ( 0.000000, 0.000000, -0.013111) 52 Ru ( 0.000000, 0.000000, -0.024924) 53 Ru ( 0.000000, 0.000000, -0.868223) 54 Ru ( 0.000000, 0.000000, -0.149820) 55 Ru ( 0.000000, 0.000000, 0.559752) 56 Ru ( 0.000000, 0.000000, -0.087452) 57 Ru ( 0.000000, 0.000000, 0.024606) 58 Ru ( 0.000000, 0.000000, 0.074816) 59 Ru ( 0.000000, 0.000000, 0.005529) 60 Ru ( 0.000000, 0.000000, -0.050603) 61 Ru ( 0.000000, 0.000000, -0.107972) 62 Ru ( 0.000000, 0.000000, 0.549108) 63 Ru ( 0.000000, 0.000000, -0.068385) 64 Ru ( 0.000000, 0.000000, 0.031442) 65 Ru ( 0.000000, 0.000000, -0.112472) 66 Ru ( 0.000000, 0.000000, -0.119999) 67 O ( 0.000000, 0.000000, -0.013683) 68 O ( 0.000000, 0.000000, -0.046587) 69 O ( 0.000000, 0.000000, -0.013344) 70 Ni ( 0.000000, 0.000000, 0.691149) 71 Ni ( 0.000000, 0.000000, 0.582959) 72 Ni ( 0.000000, 0.000000, 1.053379) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.580047 Potential: -543.591728 External: +0.000000 XC: -383.331097 Entropy (-ST): -1.631498 Local: +23.867739 -------------------------- Free energy: -513.106538 Extrapolated: -512.290788 Dipole-layer corrected work functions: 5.651240, 6.795047 eV Spin contamination: 2.841183 electrons Fermi level: -6.22314 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42224 0.29328 -6.21683 0.16141 0 338 -6.35097 0.26072 -6.16682 0.12094 0 339 -6.31822 0.24042 -6.15598 0.11271 0 340 -6.29050 0.22077 -6.10636 0.07908 1 337 -6.37242 0.27216 -6.20951 0.15532 1 338 -6.35180 0.26119 -6.18610 0.13615 1 339 -6.26914 0.20433 -6.12571 0.09134 1 340 -6.23924 0.18005 -6.09334 0.07150 Gap: 0.014 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00609 0.00600 -0.37471 1 O -0.00605 -0.02658 0.42822 2 O -0.47405 0.00261 -0.67352 3 O 0.47740 0.00027 -0.67329 4 O 0.00169 -0.01186 0.01549 5 O -0.08671 0.07395 0.62844 6 O -0.00161 0.00948 -0.06250 7 O 0.00214 0.00005 -0.08463 8 O 0.00758 0.01334 0.01004 9 O -0.01683 0.00422 -0.00727 10 O 0.00179 0.01281 -0.01749 11 O -0.00096 0.00644 -0.00503 12 O -0.00742 -0.03780 0.00132 13 O 0.01641 -0.02428 -0.01760 14 O -0.00176 -0.00989 -0.35903 15 O 0.00172 0.02161 0.42385 16 O -0.47308 -0.00313 -0.67167 17 O 0.47665 -0.00378 -0.67118 18 O -0.00701 0.00272 -0.00637 19 O -0.06621 -0.17079 0.34726 20 O -0.05632 -0.01616 -0.01973 21 O 0.04168 -0.01356 -0.06321 22 O 0.02011 0.01811 0.01610 23 O -0.01276 -0.00703 -0.03042 24 O -0.00092 0.02251 -0.01049 25 O -0.00855 0.01678 0.00675 26 O -0.01002 -0.01589 0.01967 27 O 0.03218 -0.00570 0.00070 28 O -0.00576 -0.00411 -0.34854 29 O -0.00542 0.00719 0.39981 30 O -0.47062 0.00200 -0.67229 31 O 0.47312 0.00184 -0.66947 32 O 0.01961 -0.00223 -0.00183 33 O -0.06534 -0.00205 0.44981 34 O -0.04387 -0.01531 -0.03618 35 O 0.03951 -0.00064 -0.05303 36 O 0.01773 0.02301 -0.01605 37 O 0.00530 0.00998 -0.01033 38 O 0.02426 -0.00717 0.01273 39 O 0.01845 -0.00014 -0.01416 40 O -0.01914 0.00337 0.00403 41 O 0.04419 0.00869 0.02703 42 O 0.00094 0.00915 -0.00091 43 O -0.00014 0.00851 1.51022 44 O 0.00155 -0.00575 1.49772 45 O 0.00065 -0.00052 1.51928 46 Ru -0.00394 0.00021 1.66167 47 Ru -0.00408 0.00415 -2.45510 48 Ru 0.02052 0.05687 0.27669 49 Ru 0.02357 -0.04319 -0.26794 50 Ru 0.01199 -0.00201 0.01084 51 Ru -0.00769 -0.03070 -0.01496 52 Ru -0.03533 0.04095 0.01791 53 Ru 0.02079 0.00385 -0.00744 54 Ru -0.00150 -0.00015 1.65880 55 Ru -0.01036 0.00239 -2.43353 56 Ru 0.00288 -0.07627 0.35785 57 Ru 0.03408 0.05345 -0.34581 58 Ru 0.00000 0.00841 0.00559 59 Ru -0.01771 0.00645 -0.02426 60 Ru -0.01956 0.01596 -0.01779 61 Ru -0.00155 0.00002 1.65175 62 Ru -0.00062 -0.00658 -2.43770 63 Ru 0.01643 -0.00417 0.32381 64 Ru 0.05312 0.00634 -0.28797 65 Ru -0.00079 -0.00146 -0.01768 66 Ru 0.02046 0.01833 -0.00041 67 O -0.02964 0.03501 -0.01093 68 O 0.03345 -0.04520 0.00457 69 O -0.00726 0.00585 0.00353 70 Ni -0.02261 0.00642 -0.00264 71 Ni 0.03156 0.02149 -0.00671 72 Ni 0.00923 0.01274 -0.01807 System changes: positions Initializing position-dependent things. Density initialized from wave functions Oi O O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195193 0.001652 20.164600 ( 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 0.003915 0.004081 23.389447 ( 0.0000, 0.0000, 0.0000) 9 O 3.213381 -0.015586 22.727931 ( 0.0000, 0.0000, 0.0000) 10 O 1.225988 1.538958 21.435094 ( 0.0000, 0.0000, 0.0000) 11 O 5.128942 1.554909 21.450199 ( 0.0000, 0.0000, 0.0000) 12 O 0.031805 0.181468 25.888692 ( 0.0000, 0.0000, 0.0000) 13 O 4.460229 1.586258 24.719237 ( 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 3.188903 3.090542 20.170060 ( 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 0.034094 3.120384 23.356057 ( 0.0000, 0.0000, 0.0000) 23 O 3.167569 3.123396 22.742085 ( 0.0000, 0.0000, 0.0000) 24 O 1.229292 4.639736 21.379327 ( 0.0000, 0.0000, 0.0000) 25 O 5.134524 4.645684 21.410337 ( 0.0000, 0.0000, 0.0000) 26 O 0.102554 3.129690 25.767314 ( 0.0000, 0.0000, 0.0000) 27 O 4.319099 4.653793 24.599097 ( 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 3.186160 6.212743 20.167416 ( 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 0.069744 6.164388 23.321146 ( 0.0000, 0.0000, 0.0000) 37 O 3.154776 6.210232 22.568162 ( 0.0000, 0.0000, 0.0000) 38 O 1.222953 7.778785 21.412094 ( 0.0000, 0.0000, 0.0000) 39 O 5.131612 7.760466 21.438328 ( 0.0000, 0.0000, 0.0000) 40 O 0.207388 6.109471 25.697334 ( 0.0000, 0.0000, 0.0000) 41 O 4.495831 7.761979 24.723958 ( 0.0000, 0.0000, 0.0000) 42 O 2.056665 7.728096 24.708625 ( 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 -0.023498 -0.009384 21.470464 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.166938 1.532009 21.476624 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.249893 -0.109912 24.954724 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.075506 1.581360 24.765574 ( 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 -0.018444 3.103476 21.433554 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.174279 4.636390 21.424430 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.269798 3.108068 24.812784 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.018904 6.202600 21.449502 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.174147 7.795289 21.437637 ( 0.0000, 0.0000, 0.0000) 67 O 2.730482 3.376802 26.386188 ( 0.0000, 0.0000, 0.0000) 68 O 3.208834 0.073763 26.627153 ( 0.0000, 0.0000, 0.0000) 69 O 2.031951 1.477119 24.604112 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.078906 7.728894 24.634739 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.063513 4.695543 24.560548 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.262566 6.229196 24.458903 ( 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 19:50:43 -2.26 +inf -512.697506 3 1 +3.2412 iter: 2 19:51:41 -1.94 -2.35 -551.157996 3 1 +0.6049 iter: 3 19:52:38 -2.03 -1.35 -512.135311 4 1 +2.6683 iter: 4 19:53:36 -2.80 -2.62 -512.269263 3 1 +3.1135 iter: 5 19:54:33 -3.28 -3.02 -512.286218 3 1 +3.1569 iter: 6 19:55:31 -3.63 -3.14 -512.292869 3 1 +3.2487 iter: 7 19:56:28 -3.93 -3.36 -512.301584 3 1 +3.2709 iter: 8 19:57:26 -4.52 -3.20 -512.290593 2 1 +3.2900 iter: 9 19:58:23 -4.91 -3.25 -512.290913 2 1 +3.2930 iter: 10 19:59:20 -5.12 -3.61 -512.293487 2 1 +3.2970 iter: 11 20:00:18 -5.39 -3.66 -512.292265 3 1 +3.2855 iter: 12 20:01:15 -5.56 -3.60 -512.293574 3 1 +3.3006 iter: 13 20:02:13 -5.59 -3.66 -512.292748 2 1 +3.2972 iter: 14 20:03:10 -5.50 -3.74 -512.290139 2 1 +3.3015 iter: 15 20:04:08 -5.79 -3.71 -512.292038 2 1 +3.3003 iter: 16 20:05:05 -6.41 -4.02 -512.291466 2 1 +3.3029 iter: 17 20:06:03 -6.84 -4.36 -512.291491 2 1 +3.3033 iter: 18 20:07:00 -7.14 -4.42 -512.291906 2 1 +3.3072 iter: 19 20:07:57 -7.28 -4.40 -512.291573 2 1 +3.3053 iter: 20 20:08:55 -6.93 -4.49 -512.291405 2 1 +3.3078 iter: 21 20:09:52 -7.06 -4.29 -512.292102 2 1 +3.3070 iter: 22 20:10:49 -7.21 -4.42 -512.291494 2 1 +3.3079 iter: 23 20:11:47 -7.31 -4.37 -512.291857 2 1 +3.3095 iter: 24 20:12:44 -7.51 -4.89 -512.291989 2 1 +3.3106 Converged after 24 iterations. Dipole moment: (-75.395471, -53.430506, -0.377128) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.305634) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002398) 1 O ( 0.000000, 0.000000, 0.025197) 2 O ( 0.000000, 0.000000, -0.010222) 3 O ( 0.000000, 0.000000, -0.009931) 4 O ( 0.000000, 0.000000, -0.012550) 5 O ( 0.000000, 0.000000, -0.001934) 6 O ( 0.000000, 0.000000, -0.000456) 7 O ( 0.000000, 0.000000, -0.000613) 8 O ( 0.000000, 0.000000, 0.005321) 9 O ( 0.000000, 0.000000, 0.005358) 10 O ( 0.000000, 0.000000, 0.004694) 11 O ( 0.000000, 0.000000, 0.003040) 12 O ( 0.000000, 0.000000, -0.223269) 13 O ( 0.000000, 0.000000, -0.003560) 14 O ( 0.000000, 0.000000, 0.001701) 15 O ( 0.000000, 0.000000, 0.025015) 16 O ( 0.000000, 0.000000, -0.008840) 17 O ( 0.000000, 0.000000, -0.008514) 18 O ( 0.000000, 0.000000, -0.006017) 19 O ( 0.000000, 0.000000, -0.006312) 20 O ( 0.000000, 0.000000, -0.000857) 21 O ( 0.000000, 0.000000, -0.001372) 22 O ( 0.000000, 0.000000, 0.023816) 23 O ( 0.000000, 0.000000, 0.006196) 24 O ( 0.000000, 0.000000, 0.000059) 25 O ( 0.000000, 0.000000, 0.000544) 26 O ( 0.000000, 0.000000, -0.116849) 27 O ( 0.000000, 0.000000, 0.063044) 28 O ( 0.000000, 0.000000, 0.000873) 29 O ( 0.000000, 0.000000, 0.024541) 30 O ( 0.000000, 0.000000, -0.008200) 31 O ( 0.000000, 0.000000, -0.007983) 32 O ( 0.000000, 0.000000, -0.006814) 33 O ( 0.000000, 0.000000, 0.000705) 34 O ( 0.000000, 0.000000, -0.000716) 35 O ( 0.000000, 0.000000, -0.001086) 36 O ( 0.000000, 0.000000, 0.047452) 37 O ( 0.000000, 0.000000, 0.045610) 38 O ( 0.000000, 0.000000, -0.001613) 39 O ( 0.000000, 0.000000, -0.001852) 40 O ( 0.000000, 0.000000, 0.270757) 41 O ( 0.000000, 0.000000, 0.095261) 42 O ( 0.000000, 0.000000, 0.056844) 43 O ( 0.000000, 0.000000, 0.138481) 44 O ( 0.000000, 0.000000, 0.138414) 45 O ( 0.000000, 0.000000, 0.133968) 46 Ru ( 0.000000, 0.000000, -0.142384) 47 Ru ( 0.000000, 0.000000, 0.578126) 48 Ru ( 0.000000, 0.000000, -0.060428) 49 Ru ( 0.000000, 0.000000, 0.000530) 50 Ru ( 0.000000, 0.000000, 0.108148) 51 Ru ( 0.000000, 0.000000, -0.009709) 52 Ru ( 0.000000, 0.000000, -0.024216) 53 Ru ( 0.000000, 0.000000, -0.866280) 54 Ru ( 0.000000, 0.000000, -0.148008) 55 Ru ( 0.000000, 0.000000, 0.557350) 56 Ru ( 0.000000, 0.000000, -0.087563) 57 Ru ( 0.000000, 0.000000, 0.023971) 58 Ru ( 0.000000, 0.000000, 0.075348) 59 Ru ( 0.000000, 0.000000, 0.010875) 60 Ru ( 0.000000, 0.000000, -0.053765) 61 Ru ( 0.000000, 0.000000, -0.106227) 62 Ru ( 0.000000, 0.000000, 0.545449) 63 Ru ( 0.000000, 0.000000, -0.067731) 64 Ru ( 0.000000, 0.000000, 0.031233) 65 Ru ( 0.000000, 0.000000, -0.109880) 66 Ru ( 0.000000, 0.000000, -0.120518) 67 O ( 0.000000, 0.000000, -0.013692) 68 O ( 0.000000, 0.000000, -0.046262) 69 O ( 0.000000, 0.000000, -0.013839) 70 Ni ( 0.000000, 0.000000, 0.695539) 71 Ni ( 0.000000, 0.000000, 0.585068) 72 Ni ( 0.000000, 0.000000, 1.049252) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.663316 Potential: -543.649479 External: +0.000000 XC: -383.357022 Entropy (-ST): -1.632448 Local: +23.867419 -------------------------- Free energy: -513.108213 Extrapolated: -512.291989 Dipole-layer corrected work functions: 5.651079, 6.795254 eV Spin contamination: 2.823291 electrons Fermi level: -6.22317 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42232 0.29330 -6.21729 0.16177 0 338 -6.35139 0.26094 -6.16700 0.12105 0 339 -6.31841 0.24054 -6.15579 0.11255 0 340 -6.29104 0.22115 -6.10643 0.07911 1 337 -6.37306 0.27247 -6.20745 0.15359 1 338 -6.35230 0.26146 -6.18488 0.13514 1 339 -6.27098 0.20577 -6.12591 0.09146 1 340 -6.24023 0.18085 -6.09372 0.07170 Gap: 0.014 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00602 0.00575 -0.37507 1 O -0.00562 -0.02693 0.42943 2 O -0.47340 0.00285 -0.67377 3 O 0.47658 0.00034 -0.67359 4 O 0.00928 0.00186 0.01819 5 O -0.08853 0.06979 0.63430 6 O -0.00141 0.00768 -0.06274 7 O 0.00218 0.00019 -0.08445 8 O 0.00587 0.02146 0.01394 9 O -0.03426 0.00118 0.00325 10 O -0.00172 0.03010 -0.01841 11 O -0.00784 0.00307 -0.00487 12 O -0.00878 -0.03864 -0.00425 13 O 0.02811 -0.01815 -0.03169 14 O -0.00213 -0.01069 -0.35930 15 O 0.00115 0.02214 0.42194 16 O -0.47226 -0.00330 -0.67187 17 O 0.47582 -0.00379 -0.67148 18 O -0.01568 0.00741 0.00871 19 O -0.06221 -0.17204 0.35309 20 O -0.05615 -0.01647 -0.02015 21 O 0.04149 -0.01451 -0.06226 22 O 0.02473 0.02653 0.02213 23 O -0.00484 -0.01533 -0.04244 24 O -0.00753 0.02182 -0.00639 25 O -0.01136 0.01475 0.01824 26 O 0.00452 -0.02088 0.03036 27 O 0.01562 -0.02919 0.01589 28 O -0.00556 -0.00403 -0.34912 29 O -0.00610 0.00819 0.39918 30 O -0.46966 0.00188 -0.67230 31 O 0.47206 0.00169 -0.66965 32 O 0.01878 0.00235 0.00081 33 O -0.06701 -0.00243 0.45981 34 O -0.04256 -0.01601 -0.03729 35 O 0.03817 -0.00205 -0.05323 36 O 0.02311 0.02276 -0.01999 37 O 0.00175 0.01638 -0.03624 38 O 0.02419 0.00409 0.01688 39 O 0.04049 0.00242 -0.02916 40 O -0.01889 0.00882 0.00324 41 O 0.05762 -0.01686 0.02597 42 O 0.00705 0.00068 -0.00320 43 O -0.00029 0.00878 1.51107 44 O 0.00142 -0.00553 1.49728 45 O 0.00078 -0.00030 1.51952 46 Ru -0.00398 0.00031 1.66109 47 Ru -0.00377 0.00456 -2.45507 48 Ru 0.01899 0.05420 0.27466 49 Ru 0.02280 -0.04135 -0.26538 50 Ru 0.01282 0.00368 0.01409 51 Ru -0.01073 -0.03397 -0.02380 52 Ru -0.03063 0.03742 0.03947 53 Ru 0.02317 -0.00442 -0.00215 54 Ru -0.00158 -0.00022 1.65791 55 Ru -0.00999 0.00220 -2.43277 56 Ru 0.00440 -0.07985 0.35582 57 Ru 0.03388 0.05435 -0.34264 58 Ru -0.00246 0.00480 -0.00586 59 Ru -0.02680 0.00103 -0.02934 60 Ru -0.04002 0.04373 0.00777 61 Ru -0.00170 -0.00002 1.65104 62 Ru -0.00029 -0.00714 -2.43772 63 Ru 0.01857 -0.00492 0.31858 64 Ru 0.05408 0.00495 -0.28453 65 Ru -0.00282 0.00257 -0.02111 66 Ru 0.02550 0.02369 -0.01335 67 O 0.02320 -0.00479 -0.02909 68 O 0.04190 -0.06364 0.00512 69 O -0.02088 0.02934 0.00602 70 Ni -0.02569 0.00798 -0.00059 71 Ni 0.02550 0.02747 -0.01038 72 Ni 0.02646 0.01810 0.00642 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195095 0.000856 20.164889 ( 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 0.003854 0.004482 23.389737 ( 0.0000, 0.0000, 0.0000) 9 O 3.212279 -0.014825 22.728175 ( 0.0000, 0.0000, 0.0000) 10 O 1.225659 1.539343 21.434527 ( 0.0000, 0.0000, 0.0000) 11 O 5.128880 1.555147 21.449737 ( 0.0000, 0.0000, 0.0000) 12 O 0.031369 0.179959 25.888229 ( 0.0000, 0.0000, 0.0000) 13 O 4.460251 1.585559 24.718569 ( 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 3.188400 3.091035 20.169883 ( 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 0.034454 3.121513 23.356794 ( 0.0000, 0.0000, 0.0000) 23 O 3.166925 3.123052 22.740652 ( 0.0000, 0.0000, 0.0000) 24 O 1.228949 4.640397 21.378787 ( 0.0000, 0.0000, 0.0000) 25 O 5.133900 4.646270 21.410164 ( 0.0000, 0.0000, 0.0000) 26 O 0.103046 3.129532 25.767956 ( 0.0000, 0.0000, 0.0000) 27 O 4.318384 4.652532 24.599737 ( 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 3.186649 6.212903 20.167618 ( 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 0.070367 6.164836 23.320440 ( 0.0000, 0.0000, 0.0000) 37 O 3.154996 6.210561 22.568906 ( 0.0000, 0.0000, 0.0000) 38 O 1.223817 7.778550 21.412880 ( 0.0000, 0.0000, 0.0000) 39 O 5.132564 7.760405 21.437245 ( 0.0000, 0.0000, 0.0000) 40 O 0.204404 6.109709 25.697231 ( 0.0000, 0.0000, 0.0000) 41 O 4.496696 7.761907 24.723813 ( 0.0000, 0.0000, 0.0000) 42 O 2.055882 7.728408 24.708663 ( 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 -0.022950 -0.009443 21.470689 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.166578 1.531801 21.476175 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.248802 -0.109354 24.953762 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.075201 1.581252 24.766046 ( 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 -0.018785 3.103880 21.433813 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.173563 4.636615 21.424333 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.269371 3.107439 24.814985 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.018906 6.202770 21.448636 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.174927 7.795541 21.438159 ( 0.0000, 0.0000, 0.0000) 67 O 2.733435 3.373252 26.388945 ( 0.0000, 0.0000, 0.0000) 68 O 3.210292 0.071379 26.626051 ( 0.0000, 0.0000, 0.0000) 69 O 2.031357 1.477529 24.604199 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.077513 7.728973 24.634274 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.062976 4.696293 24.560104 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.262916 6.229727 24.459531 ( 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 20:14:56 -3.67 +inf -512.292979 3 1 +3.2960 iter: 2 20:15:54 -3.72 -3.26 -512.788533 3 1 +3.1373 iter: 3 20:16:51 -3.62 -2.28 -512.277405 3 1 +3.2748 iter: 4 20:17:49 -4.35 -3.52 -512.290761 3 1 +3.3088 iter: 5 20:18:46 -4.65 -3.80 -512.291589 2 1 +3.3157 iter: 6 20:19:44 -4.96 -3.90 -512.291537 2 1 +3.3072 iter: 7 20:20:41 -5.44 -4.01 -512.292648 2 1 +3.3117 iter: 8 20:21:39 -5.85 -4.09 -512.292417 2 1 +3.3117 iter: 9 20:22:36 -6.25 -4.06 -512.293230 2 1 +3.3108 iter: 10 20:23:34 -6.68 -4.22 -512.292651 2 1 +3.3109 iter: 11 20:24:31 -6.86 -4.33 -512.293235 2 1 +3.3098 iter: 12 20:25:29 -7.11 -4.12 -512.292970 2 1 +3.3119 iter: 13 20:26:26 -6.96 -4.41 -512.292430 2 1 +3.3093 iter: 14 20:27:23 -6.80 -4.48 -512.292605 2 1 +3.3108 iter: 15 20:28:21 -7.31 -4.65 -512.292307 2 1 +3.3107 iter: 16 20:29:18 -7.43 -4.26 -512.292613 2 1 +3.3108 Converged after 16 iterations. Dipole moment: (-75.429780, -53.379785, -0.376218) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.309531) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002412) 1 O ( 0.000000, 0.000000, 0.025190) 2 O ( 0.000000, 0.000000, -0.010266) 3 O ( 0.000000, 0.000000, -0.009974) 4 O ( 0.000000, 0.000000, -0.012581) 5 O ( 0.000000, 0.000000, -0.001968) 6 O ( 0.000000, 0.000000, -0.000466) 7 O ( 0.000000, 0.000000, -0.000622) 8 O ( 0.000000, 0.000000, 0.005353) 9 O ( 0.000000, 0.000000, 0.005494) 10 O ( 0.000000, 0.000000, 0.004718) 11 O ( 0.000000, 0.000000, 0.003061) 12 O ( 0.000000, 0.000000, -0.224063) 13 O ( 0.000000, 0.000000, -0.003595) 14 O ( 0.000000, 0.000000, 0.001717) 15 O ( 0.000000, 0.000000, 0.025021) 16 O ( 0.000000, 0.000000, -0.008881) 17 O ( 0.000000, 0.000000, -0.008554) 18 O ( 0.000000, 0.000000, -0.005970) 19 O ( 0.000000, 0.000000, -0.006332) 20 O ( 0.000000, 0.000000, -0.000870) 21 O ( 0.000000, 0.000000, -0.001385) 22 O ( 0.000000, 0.000000, 0.023861) 23 O ( 0.000000, 0.000000, 0.006309) 24 O ( 0.000000, 0.000000, 0.000096) 25 O ( 0.000000, 0.000000, 0.000507) 26 O ( 0.000000, 0.000000, -0.117407) 27 O ( 0.000000, 0.000000, 0.063096) 28 O ( 0.000000, 0.000000, 0.000863) 29 O ( 0.000000, 0.000000, 0.024538) 30 O ( 0.000000, 0.000000, -0.008230) 31 O ( 0.000000, 0.000000, -0.008013) 32 O ( 0.000000, 0.000000, -0.006803) 33 O ( 0.000000, 0.000000, 0.000665) 34 O ( 0.000000, 0.000000, -0.000724) 35 O ( 0.000000, 0.000000, -0.001089) 36 O ( 0.000000, 0.000000, 0.047657) 37 O ( 0.000000, 0.000000, 0.045759) 38 O ( 0.000000, 0.000000, -0.001634) 39 O ( 0.000000, 0.000000, -0.001853) 40 O ( 0.000000, 0.000000, 0.272414) 41 O ( 0.000000, 0.000000, 0.095436) 42 O ( 0.000000, 0.000000, 0.056773) 43 O ( 0.000000, 0.000000, 0.138740) 44 O ( 0.000000, 0.000000, 0.138714) 45 O ( 0.000000, 0.000000, 0.134187) 46 Ru ( 0.000000, 0.000000, -0.142618) 47 Ru ( 0.000000, 0.000000, 0.579575) 48 Ru ( 0.000000, 0.000000, -0.060651) 49 Ru ( 0.000000, 0.000000, 0.000547) 50 Ru ( 0.000000, 0.000000, 0.108149) 51 Ru ( 0.000000, 0.000000, -0.008072) 52 Ru ( 0.000000, 0.000000, -0.024503) 53 Ru ( 0.000000, 0.000000, -0.869564) 54 Ru ( 0.000000, 0.000000, -0.148573) 55 Ru ( 0.000000, 0.000000, 0.558733) 56 Ru ( 0.000000, 0.000000, -0.088226) 57 Ru ( 0.000000, 0.000000, 0.023650) 58 Ru ( 0.000000, 0.000000, 0.075332) 59 Ru ( 0.000000, 0.000000, 0.013095) 60 Ru ( 0.000000, 0.000000, -0.054426) 61 Ru ( 0.000000, 0.000000, -0.106351) 62 Ru ( 0.000000, 0.000000, 0.546199) 63 Ru ( 0.000000, 0.000000, -0.067898) 64 Ru ( 0.000000, 0.000000, 0.031070) 65 Ru ( 0.000000, 0.000000, -0.109624) 66 Ru ( 0.000000, 0.000000, -0.121169) 67 O ( 0.000000, 0.000000, -0.013802) 68 O ( 0.000000, 0.000000, -0.046604) 69 O ( 0.000000, 0.000000, -0.013773) 70 Ni ( 0.000000, 0.000000, 0.698313) 71 Ni ( 0.000000, 0.000000, 0.586817) 72 Ni ( 0.000000, 0.000000, 1.049432) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.766284 Potential: -543.737938 External: +0.000000 XC: -383.370378 Entropy (-ST): -1.632407 Local: +23.865623 -------------------------- Free energy: -513.108816 Extrapolated: -512.292613 Dipole-layer corrected work functions: 5.651457, 6.792870 eV Spin contamination: 2.832277 electrons Fermi level: -6.22216 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42112 0.29323 -6.21702 0.16238 0 338 -6.35034 0.26092 -6.16589 0.12097 0 339 -6.31757 0.24064 -6.15487 0.11261 0 340 -6.28998 0.22111 -6.10507 0.07889 1 337 -6.37189 0.27239 -6.20697 0.15403 1 338 -6.35134 0.26148 -6.18393 0.13519 1 339 -6.26995 0.20575 -6.12469 0.09131 1 340 -6.23871 0.18042 -6.09198 0.07129 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00606 0.00605 -0.37523 1 O -0.00552 -0.02648 0.42951 2 O -0.47455 0.00277 -0.67358 3 O 0.47777 0.00037 -0.67335 4 O 0.00973 0.01169 0.00887 5 O -0.08562 0.06805 0.63377 6 O -0.00252 0.00749 -0.06127 7 O 0.00304 -0.00064 -0.08379 8 O 0.00692 0.01680 0.00547 9 O -0.02416 -0.00421 -0.00337 10 O -0.00120 0.02662 -0.01396 11 O -0.00698 0.00085 -0.00158 12 O -0.00221 -0.02963 -0.00516 13 O 0.01528 -0.01379 -0.02860 14 O -0.00203 -0.01068 -0.35951 15 O 0.00140 0.02198 0.42144 16 O -0.47339 -0.00324 -0.67170 17 O 0.47689 -0.00384 -0.67131 18 O -0.01339 0.00561 0.00633 19 O -0.06323 -0.16952 0.35322 20 O -0.05610 -0.01644 -0.02124 21 O 0.04156 -0.01337 -0.06304 22 O 0.02348 0.02449 0.01282 23 O -0.00261 -0.01366 -0.01836 24 O -0.00817 0.01604 -0.00485 25 O -0.00711 0.01042 0.01689 26 O -0.00002 -0.02440 0.02974 27 O 0.02210 -0.02414 0.01013 28 O -0.00548 -0.00411 -0.34948 29 O -0.00624 0.00783 0.39946 30 O -0.47063 0.00190 -0.67218 31 O 0.47307 0.00171 -0.66953 32 O 0.01388 0.00008 0.00039 33 O -0.06586 -0.00098 0.45341 34 O -0.04261 -0.01591 -0.03837 35 O 0.03815 -0.00255 -0.05371 36 O 0.02148 0.01891 -0.01824 37 O 0.00528 0.01762 -0.03580 38 O 0.01735 0.00690 0.00741 39 O 0.03066 0.00352 -0.01965 40 O -0.01295 0.01069 -0.00007 41 O 0.03638 -0.01201 0.02199 42 O 0.00453 0.00090 -0.00411 43 O -0.00027 0.00877 1.50895 44 O 0.00142 -0.00558 1.49507 45 O 0.00082 -0.00019 1.51746 46 Ru -0.00396 0.00044 1.66218 47 Ru -0.00395 0.00490 -2.45611 48 Ru 0.01845 0.05146 0.27650 49 Ru 0.02305 -0.04144 -0.26506 50 Ru 0.00676 0.01072 0.00760 51 Ru -0.00497 -0.02274 -0.02210 52 Ru -0.00509 0.01231 0.01899 53 Ru 0.01080 -0.00211 -0.00952 54 Ru -0.00159 -0.00031 1.65913 55 Ru -0.00998 0.00162 -2.43374 56 Ru 0.00391 -0.07878 0.35426 57 Ru 0.03439 0.05219 -0.34458 58 Ru -0.00580 0.00288 -0.00614 59 Ru -0.01736 0.00310 -0.02024 60 Ru -0.02725 0.04659 -0.04082 61 Ru -0.00167 -0.00008 1.65220 62 Ru -0.00040 -0.00689 -2.43849 63 Ru 0.01885 -0.00344 0.32090 64 Ru 0.05347 0.00655 -0.28608 65 Ru 0.00082 0.00353 -0.00990 66 Ru 0.02220 0.01712 -0.01832 67 O -0.00408 0.01704 -0.01679 68 O 0.03428 -0.04923 0.02817 69 O -0.01635 0.01445 0.01258 70 Ni -0.01028 0.01061 0.00188 71 Ni 0.01672 0.01459 -0.00624 72 Ni 0.02483 0.01318 0.00253 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194528 -0.003097 20.165704 ( 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 0.004155 0.005492 23.391190 ( 0.0000, 0.0000, 0.0000) 9 O 3.210678 -0.013696 22.728239 ( 0.0000, 0.0000, 0.0000) 10 O 1.225636 1.539343 21.432525 ( 0.0000, 0.0000, 0.0000) 11 O 5.129508 1.555744 21.448494 ( 0.0000, 0.0000, 0.0000) 12 O 0.031374 0.175715 25.889415 ( 0.0000, 0.0000, 0.0000) 13 O 4.461258 1.583094 24.717920 ( 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 3.187649 3.091801 20.168761 ( 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 0.037694 3.123614 23.359484 ( 0.0000, 0.0000, 0.0000) 23 O 3.166006 3.122492 22.735346 ( 0.0000, 0.0000, 0.0000) 24 O 1.229119 4.642868 21.377613 ( 0.0000, 0.0000, 0.0000) 25 O 5.133014 4.647725 21.409783 ( 0.0000, 0.0000, 0.0000) 26 O 0.100552 3.127614 25.771335 ( 0.0000, 0.0000, 0.0000) 27 O 4.325875 4.653355 24.597791 ( 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 3.188851 6.213116 20.167861 ( 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 0.071128 6.168071 23.319366 ( 0.0000, 0.0000, 0.0000) 37 O 3.156215 6.211578 22.572497 ( 0.0000, 0.0000, 0.0000) 38 O 1.226813 7.776299 21.415477 ( 0.0000, 0.0000, 0.0000) 39 O 5.135125 7.759745 21.435361 ( 0.0000, 0.0000, 0.0000) 40 O 0.205511 6.109611 25.697724 ( 0.0000, 0.0000, 0.0000) 41 O 4.502243 7.765748 24.729257 ( 0.0000, 0.0000, 0.0000) 42 O 2.055852 7.731534 24.710227 ( 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 -0.020923 -0.010538 21.472092 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.166636 1.528640 21.473634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.246398 -0.104621 24.955882 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.077198 1.580487 24.768583 ( 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 -0.018384 3.104613 21.435322 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.172751 4.638217 21.422022 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.272994 3.110073 24.807410 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.018440 6.202689 21.446937 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.177341 7.795624 21.440758 ( 0.0000, 0.0000, 0.0000) 67 O 2.728409 3.387435 26.373482 ( 0.0000, 0.0000, 0.0000) 68 O 3.212488 0.066192 26.627660 ( 0.0000, 0.0000, 0.0000) 69 O 2.031227 1.477600 24.603653 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.075555 7.730032 24.634926 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.055788 4.699066 24.560008 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.268598 6.234280 24.461984 ( 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 20:31:30 -2.51 +inf -512.703143 3 1 +3.1579 iter: 2 20:32:27 -1.94 -2.33 -552.617671 3 1 +0.5883 iter: 3 20:33:25 -2.01 -1.34 -512.112264 4 1 +2.7477 iter: 4 20:34:22 -2.81 -2.70 -512.269680 3 1 +3.1159 iter: 5 20:35:20 -3.26 -3.04 -512.286205 3 1 +3.1635 iter: 6 20:36:17 -3.61 -3.17 -512.296795 3 1 +3.2616 iter: 7 20:37:15 -3.91 -3.31 -512.303905 3 1 +3.2632 iter: 8 20:38:12 -4.47 -3.16 -512.292036 2 1 +3.2895 iter: 9 20:39:10 -4.90 -3.19 -512.291193 2 1 +3.2927 iter: 10 20:40:07 -5.13 -3.47 -512.292733 2 1 +3.2942 iter: 11 20:41:05 -5.46 -3.75 -512.292872 2 1 +3.2896 iter: 12 20:42:02 -5.57 -3.69 -512.295275 2 1 +3.2998 iter: 13 20:43:00 -5.71 -3.57 -512.292738 2 1 +3.2955 iter: 14 20:43:57 -5.64 -3.85 -512.290727 2 1 +3.2988 iter: 15 20:44:55 -5.86 -3.74 -512.292260 2 1 +3.2964 iter: 16 20:45:52 -6.61 -4.13 -512.291488 2 1 +3.2963 iter: 17 20:46:49 -6.52 -4.21 -512.292484 2 1 +3.2993 iter: 18 20:47:47 -6.79 -4.14 -512.292256 2 1 +3.2997 iter: 19 20:48:44 -7.12 -4.27 -512.292112 2 1 +3.3002 iter: 20 20:49:42 -7.44 -4.42 -512.291947 2 1 +3.2994 Converged after 20 iterations. Dipole moment: (-75.909277, -53.198508, -0.374749) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.296975) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002395) 1 O ( 0.000000, 0.000000, 0.025132) 2 O ( 0.000000, 0.000000, -0.010120) 3 O ( 0.000000, 0.000000, -0.009835) 4 O ( 0.000000, 0.000000, -0.012664) 5 O ( 0.000000, 0.000000, -0.001946) 6 O ( 0.000000, 0.000000, -0.000464) 7 O ( 0.000000, 0.000000, -0.000620) 8 O ( 0.000000, 0.000000, 0.005506) 9 O ( 0.000000, 0.000000, 0.005374) 10 O ( 0.000000, 0.000000, 0.004699) 11 O ( 0.000000, 0.000000, 0.003113) 12 O ( 0.000000, 0.000000, -0.224347) 13 O ( 0.000000, 0.000000, -0.004101) 14 O ( 0.000000, 0.000000, 0.001734) 15 O ( 0.000000, 0.000000, 0.024987) 16 O ( 0.000000, 0.000000, -0.008752) 17 O ( 0.000000, 0.000000, -0.008426) 18 O ( 0.000000, 0.000000, -0.005659) 19 O ( 0.000000, 0.000000, -0.006240) 20 O ( 0.000000, 0.000000, -0.000868) 21 O ( 0.000000, 0.000000, -0.001388) 22 O ( 0.000000, 0.000000, 0.023780) 23 O ( 0.000000, 0.000000, 0.006306) 24 O ( 0.000000, 0.000000, 0.000117) 25 O ( 0.000000, 0.000000, 0.000465) 26 O ( 0.000000, 0.000000, -0.117188) 27 O ( 0.000000, 0.000000, 0.062589) 28 O ( 0.000000, 0.000000, 0.000851) 29 O ( 0.000000, 0.000000, 0.024495) 30 O ( 0.000000, 0.000000, -0.008103) 31 O ( 0.000000, 0.000000, -0.007890) 32 O ( 0.000000, 0.000000, -0.006679) 33 O ( 0.000000, 0.000000, 0.000675) 34 O ( 0.000000, 0.000000, -0.000724) 35 O ( 0.000000, 0.000000, -0.001077) 36 O ( 0.000000, 0.000000, 0.047211) 37 O ( 0.000000, 0.000000, 0.045795) 38 O ( 0.000000, 0.000000, -0.001697) 39 O ( 0.000000, 0.000000, -0.001832) 40 O ( 0.000000, 0.000000, 0.268680) 41 O ( 0.000000, 0.000000, 0.096097) 42 O ( 0.000000, 0.000000, 0.055827) 43 O ( 0.000000, 0.000000, 0.137870) 44 O ( 0.000000, 0.000000, 0.137882) 45 O ( 0.000000, 0.000000, 0.133332) 46 Ru ( 0.000000, 0.000000, -0.140932) 47 Ru ( 0.000000, 0.000000, 0.576847) 48 Ru ( 0.000000, 0.000000, -0.060180) 49 Ru ( 0.000000, 0.000000, 0.000592) 50 Ru ( 0.000000, 0.000000, 0.107769) 51 Ru ( 0.000000, 0.000000, -0.006027) 52 Ru ( 0.000000, 0.000000, -0.024160) 53 Ru ( 0.000000, 0.000000, -0.868739) 54 Ru ( 0.000000, 0.000000, -0.147083) 55 Ru ( 0.000000, 0.000000, 0.555967) 56 Ru ( 0.000000, 0.000000, -0.088271) 57 Ru ( 0.000000, 0.000000, 0.023495) 58 Ru ( 0.000000, 0.000000, 0.075522) 59 Ru ( 0.000000, 0.000000, 0.015924) 60 Ru ( 0.000000, 0.000000, -0.055958) 61 Ru ( 0.000000, 0.000000, -0.105112) 62 Ru ( 0.000000, 0.000000, 0.542592) 63 Ru ( 0.000000, 0.000000, -0.067443) 64 Ru ( 0.000000, 0.000000, 0.031078) 65 Ru ( 0.000000, 0.000000, -0.109258) 66 Ru ( 0.000000, 0.000000, -0.123605) 67 O ( 0.000000, 0.000000, -0.013449) 68 O ( 0.000000, 0.000000, -0.045953) 69 O ( 0.000000, 0.000000, -0.013737) 70 Ni ( 0.000000, 0.000000, 0.693669) 71 Ni ( 0.000000, 0.000000, 0.586028) 72 Ni ( 0.000000, 0.000000, 1.049219) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.841152 Potential: -543.785975 External: +0.000000 XC: -383.383772 Entropy (-ST): -1.634046 Local: +23.853671 -------------------------- Free energy: -513.108970 Extrapolated: -512.291947 Dipole-layer corrected work functions: 5.650653, 6.787610 eV Spin contamination: 2.824008 electrons Fermi level: -6.21913 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.41743 0.29300 -6.21614 0.16417 0 338 -6.34549 0.25988 -6.16318 0.12122 0 339 -6.31338 0.23987 -6.15207 0.11279 0 340 -6.28705 0.22118 -6.10234 0.07908 1 337 -6.36897 0.27244 -6.20382 0.15393 1 338 -6.34743 0.26098 -6.18011 0.13456 1 339 -6.26683 0.20568 -6.12185 0.09144 1 340 -6.23636 0.18099 -6.09014 0.07195 Gap: 0.010 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00611 0.00690 -0.37476 1 O -0.00485 -0.02533 0.42735 2 O -0.47496 0.00267 -0.67303 3 O 0.47815 0.00049 -0.67274 4 O 0.01843 0.05579 -0.02860 5 O -0.07748 0.06031 0.64178 6 O -0.00546 0.00583 -0.05657 7 O 0.00538 -0.00343 -0.08079 8 O 0.00783 0.01155 -0.01753 9 O -0.00008 -0.02528 -0.00023 10 O -0.00011 0.02612 0.00802 11 O -0.00836 -0.01595 0.01552 12 O 0.01511 0.02309 -0.01799 13 O -0.01588 0.02634 -0.01924 14 O -0.00217 -0.01169 -0.35948 15 O 0.00195 0.02202 0.41479 16 O -0.47366 -0.00299 -0.67120 17 O 0.47693 -0.00378 -0.67088 18 O -0.00744 -0.00373 0.02458 19 O -0.06366 -0.16202 0.36359 20 O -0.05576 -0.01679 -0.02365 21 O 0.04183 -0.01059 -0.06290 22 O 0.00965 0.00577 -0.01615 23 O 0.01854 -0.00456 0.03876 24 O -0.01356 -0.01921 0.00512 25 O 0.01144 -0.01777 0.01816 26 O -0.00166 -0.03290 0.02502 27 O 0.02166 0.00371 -0.01203 28 O -0.00520 -0.00438 -0.35001 29 O -0.00757 0.00763 0.39668 30 O -0.47061 0.00173 -0.67157 31 O 0.47305 0.00145 -0.66906 32 O -0.00758 0.01030 -0.00442 33 O -0.06335 -0.00001 0.44068 34 O -0.04107 -0.01637 -0.04110 35 O 0.03638 -0.00517 -0.05436 36 O 0.02511 -0.00525 -0.00776 37 O 0.00388 0.00108 -0.06263 38 O -0.01375 0.03328 -0.02684 39 O 0.00852 0.01176 -0.00718 40 O 0.00481 0.03058 0.00924 41 O -0.07118 -0.02789 0.00040 42 O 0.01255 -0.00864 -0.01230 43 O -0.00036 0.00868 1.51580 44 O 0.00123 -0.00547 1.50067 45 O 0.00119 0.00063 1.52401 46 Ru -0.00389 0.00066 1.66331 47 Ru -0.00419 0.00625 -2.45437 48 Ru 0.01619 0.03945 0.28079 49 Ru 0.02334 -0.04047 -0.25833 50 Ru -0.00425 0.03227 -0.00860 51 Ru 0.00282 0.02470 -0.01263 52 Ru 0.07484 -0.06862 -0.02933 53 Ru -0.02107 -0.00432 -0.00794 54 Ru -0.00173 -0.00043 1.66052 55 Ru -0.00949 0.00004 -2.43102 56 Ru 0.00244 -0.07722 0.34798 57 Ru 0.03606 0.04596 -0.34310 58 Ru -0.01473 0.00292 -0.01228 59 Ru -0.00032 0.00001 0.01545 60 Ru 0.03934 0.01106 -0.13086 61 Ru -0.00168 -0.00023 1.65370 62 Ru -0.00021 -0.00697 -2.43688 63 Ru 0.02218 0.00081 0.32363 64 Ru 0.05161 0.01149 -0.28414 65 Ru 0.01132 0.01429 0.01895 66 Ru 0.01419 -0.00516 -0.03243 67 O -0.06729 0.00335 0.13178 68 O -0.00053 0.01418 0.08958 69 O -0.00297 0.01739 0.03075 70 Ni 0.04188 0.02526 0.00729 71 Ni -0.01511 -0.02638 -0.00057 72 Ni 0.03392 -0.00204 -0.00856 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194995 -0.000716 20.165136 ( 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 0.004440 0.005356 23.390557 ( 0.0000, 0.0000, 0.0000) 9 O 3.211255 -0.014565 22.728114 ( 0.0000, 0.0000, 0.0000) 10 O 1.225738 1.539947 21.433232 ( 0.0000, 0.0000, 0.0000) 11 O 5.129088 1.555441 21.449341 ( 0.0000, 0.0000, 0.0000) 12 O 0.031334 0.177486 25.888747 ( 0.0000, 0.0000, 0.0000) 13 O 4.460838 1.584314 24.717944 ( 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 3.187943 3.091235 20.169371 ( 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 0.036674 3.122780 23.358320 ( 0.0000, 0.0000, 0.0000) 23 O 3.166432 3.122531 22.737408 ( 0.0000, 0.0000, 0.0000) 24 O 1.228939 4.641912 21.377996 ( 0.0000, 0.0000, 0.0000) 25 O 5.133492 4.647111 21.410375 ( 0.0000, 0.0000, 0.0000) 26 O 0.101019 3.127633 25.770361 ( 0.0000, 0.0000, 0.0000) 27 O 4.323759 4.652966 24.597880 ( 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 3.188098 6.213036 20.167225 ( 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 0.071342 6.167143 23.319792 ( 0.0000, 0.0000, 0.0000) 37 O 3.155821 6.211338 22.569658 ( 0.0000, 0.0000, 0.0000) 38 O 1.225604 7.777534 21.413994 ( 0.0000, 0.0000, 0.0000) 39 O 5.134389 7.760189 21.435945 ( 0.0000, 0.0000, 0.0000) 40 O 0.205693 6.110006 25.697774 ( 0.0000, 0.0000, 0.0000) 41 O 4.499987 7.763604 24.727353 ( 0.0000, 0.0000, 0.0000) 42 O 2.056473 7.730511 24.709171 ( 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 -0.021673 -0.009707 21.471590 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.166584 1.529795 21.474593 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.248170 -0.106641 24.955929 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.076475 1.580738 24.767227 ( 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 -0.018634 3.104400 21.434558 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.173007 4.637399 21.422314 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.271621 3.109748 24.809238 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.018599 6.202966 21.447795 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.176532 7.795801 21.438789 ( 0.0000, 0.0000, 0.0000) 67 O 2.729285 3.382834 26.379228 ( 0.0000, 0.0000, 0.0000) 68 O 3.211816 0.068368 26.628251 ( 0.0000, 0.0000, 0.0000) 69 O 2.031366 1.477834 24.604319 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.076753 7.729841 24.634979 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.058515 4.697979 24.560124 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.266468 6.232206 24.460141 ( 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 20:51:54 -3.32 +inf -512.300871 2 1 +3.3455 iter: 2 20:52:52 -3.30 -3.03 -513.588826 3 1 +2.9328 iter: 3 20:53:49 -3.23 -2.07 -512.258503 3 1 +3.1439 iter: 4 20:54:47 -4.00 -3.13 -512.294110 3 1 +3.2483 iter: 5 20:55:44 -4.17 -3.18 -512.287206 3 1 +3.2658 iter: 6 20:56:42 -4.45 -3.61 -512.292356 3 1 +3.3011 iter: 7 20:57:39 -4.89 -3.69 -512.293135 3 1 +3.2967 iter: 8 20:58:37 -5.28 -3.95 -512.292900 2 1 +3.3012 iter: 9 20:59:34 -5.69 -3.85 -512.293982 2 1 +3.3011 iter: 10 21:00:31 -6.16 -4.05 -512.294135 2 1 +3.3022 iter: 11 21:01:29 -6.55 -4.06 -512.293375 2 1 +3.3027 iter: 12 21:02:26 -6.66 -4.08 -512.294653 2 1 +3.3043 iter: 13 21:03:24 -6.40 -3.97 -512.293406 2 1 +3.3006 iter: 14 21:04:21 -6.48 -4.27 -512.293500 2 1 +3.3058 iter: 15 21:05:19 -6.80 -4.13 -512.293281 2 1 +3.3023 iter: 16 21:06:16 -6.88 -4.27 -512.293321 2 1 +3.3024 iter: 17 21:07:13 -6.78 -4.29 -512.294815 2 1 +3.3040 iter: 18 21:08:11 -6.65 -4.00 -512.293715 2 1 +3.3047 iter: 19 21:09:08 -7.14 -4.70 -512.293786 1 1 +3.3054 iter: 20 21:10:05 -7.61 -4.73 -512.293786 2 1 +3.3039 Converged after 20 iterations. Dipole moment: (-75.767502, -53.345994, -0.376486) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.303229) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002426) 1 O ( 0.000000, 0.000000, 0.025146) 2 O ( 0.000000, 0.000000, -0.010173) 3 O ( 0.000000, 0.000000, -0.009886) 4 O ( 0.000000, 0.000000, -0.012646) 5 O ( 0.000000, 0.000000, -0.002013) 6 O ( 0.000000, 0.000000, -0.000470) 7 O ( 0.000000, 0.000000, -0.000624) 8 O ( 0.000000, 0.000000, 0.005682) 9 O ( 0.000000, 0.000000, 0.005502) 10 O ( 0.000000, 0.000000, 0.004734) 11 O ( 0.000000, 0.000000, 0.003094) 12 O ( 0.000000, 0.000000, -0.225051) 13 O ( 0.000000, 0.000000, -0.003952) 14 O ( 0.000000, 0.000000, 0.001770) 15 O ( 0.000000, 0.000000, 0.025008) 16 O ( 0.000000, 0.000000, -0.008796) 17 O ( 0.000000, 0.000000, -0.008470) 18 O ( 0.000000, 0.000000, -0.005667) 19 O ( 0.000000, 0.000000, -0.006322) 20 O ( 0.000000, 0.000000, -0.000879) 21 O ( 0.000000, 0.000000, -0.001398) 22 O ( 0.000000, 0.000000, 0.024030) 23 O ( 0.000000, 0.000000, 0.006443) 24 O ( 0.000000, 0.000000, 0.000147) 25 O ( 0.000000, 0.000000, 0.000469) 26 O ( 0.000000, 0.000000, -0.118376) 27 O ( 0.000000, 0.000000, 0.062579) 28 O ( 0.000000, 0.000000, 0.000871) 29 O ( 0.000000, 0.000000, 0.024515) 30 O ( 0.000000, 0.000000, -0.008137) 31 O ( 0.000000, 0.000000, -0.007922) 32 O ( 0.000000, 0.000000, -0.006690) 33 O ( 0.000000, 0.000000, 0.000680) 34 O ( 0.000000, 0.000000, -0.000728) 35 O ( 0.000000, 0.000000, -0.001081) 36 O ( 0.000000, 0.000000, 0.047310) 37 O ( 0.000000, 0.000000, 0.046039) 38 O ( 0.000000, 0.000000, -0.001717) 39 O ( 0.000000, 0.000000, -0.001846) 40 O ( 0.000000, 0.000000, 0.270952) 41 O ( 0.000000, 0.000000, 0.096169) 42 O ( 0.000000, 0.000000, 0.056040) 43 O ( 0.000000, 0.000000, 0.138366) 44 O ( 0.000000, 0.000000, 0.138425) 45 O ( 0.000000, 0.000000, 0.133811) 46 Ru ( 0.000000, 0.000000, -0.141208) 47 Ru ( 0.000000, 0.000000, 0.578653) 48 Ru ( 0.000000, 0.000000, -0.060276) 49 Ru ( 0.000000, 0.000000, 0.000505) 50 Ru ( 0.000000, 0.000000, 0.108429) 51 Ru ( 0.000000, 0.000000, -0.004789) 52 Ru ( 0.000000, 0.000000, -0.024720) 53 Ru ( 0.000000, 0.000000, -0.872009) 54 Ru ( 0.000000, 0.000000, -0.147600) 55 Ru ( 0.000000, 0.000000, 0.557717) 56 Ru ( 0.000000, 0.000000, -0.088869) 57 Ru ( 0.000000, 0.000000, 0.023372) 58 Ru ( 0.000000, 0.000000, 0.075479) 59 Ru ( 0.000000, 0.000000, 0.017645) 60 Ru ( 0.000000, 0.000000, -0.056959) 61 Ru ( 0.000000, 0.000000, -0.105190) 62 Ru ( 0.000000, 0.000000, 0.543807) 63 Ru ( 0.000000, 0.000000, -0.067508) 64 Ru ( 0.000000, 0.000000, 0.030953) 65 Ru ( 0.000000, 0.000000, -0.109217) 66 Ru ( 0.000000, 0.000000, -0.124678) 67 O ( 0.000000, 0.000000, -0.013735) 68 O ( 0.000000, 0.000000, -0.046506) 69 O ( 0.000000, 0.000000, -0.013764) 70 Ni ( 0.000000, 0.000000, 0.694512) 71 Ni ( 0.000000, 0.000000, 0.587562) 72 Ni ( 0.000000, 0.000000, 1.050716) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.814557 Potential: -543.780213 External: +0.000000 XC: -383.371583 Entropy (-ST): -1.632772 Local: +23.859839 -------------------------- Free energy: -513.110173 Extrapolated: -512.293786 Dipole-layer corrected work functions: 5.650418, 6.792644 eV Spin contamination: 2.832833 electrons Fermi level: -6.22153 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42041 0.29320 -6.21775 0.16352 0 338 -6.34841 0.26018 -6.16559 0.12123 0 339 -6.31628 0.24020 -6.15427 0.11264 0 340 -6.28947 0.22120 -6.10461 0.07900 1 337 -6.37148 0.27250 -6.20618 0.15390 1 338 -6.35014 0.26116 -6.18270 0.13471 1 339 -6.26870 0.20526 -6.12425 0.09144 1 340 -6.23906 0.18124 -6.09242 0.07189 Gap: 0.011 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00615 0.00651 -0.37389 1 O -0.00527 -0.02588 0.42858 2 O -0.47354 0.00274 -0.67273 3 O 0.47677 0.00050 -0.67249 4 O 0.01412 0.03385 -0.01642 5 O -0.08187 0.06683 0.63883 6 O -0.00273 0.00759 -0.05966 7 O 0.00316 -0.00152 -0.08214 8 O 0.00525 0.00955 -0.00959 9 O -0.00890 -0.01375 -0.00649 10 O -0.00012 0.01986 0.00208 11 O -0.00423 -0.00828 0.00683 12 O 0.00436 -0.00154 -0.01480 13 O -0.00101 0.00756 -0.02228 14 O -0.00220 -0.01105 -0.35849 15 O 0.00175 0.02206 0.41853 16 O -0.47230 -0.00321 -0.67088 17 O 0.47564 -0.00389 -0.67051 18 O -0.00733 -0.00058 0.01656 19 O -0.06483 -0.16676 0.35976 20 O -0.05580 -0.01712 -0.02053 21 O 0.04173 -0.01297 -0.06104 22 O 0.01241 0.01080 -0.01081 23 O 0.01165 -0.00553 0.02310 24 O -0.00890 -0.00990 0.00076 25 O 0.00218 -0.00710 0.01238 26 O 0.00181 -0.02535 0.02031 27 O 0.01348 0.00266 0.00490 28 O -0.00549 -0.00405 -0.34948 29 O -0.00714 0.00782 0.39758 30 O -0.46922 0.00187 -0.67128 31 O 0.47169 0.00161 -0.66874 32 O 0.00085 0.00662 -0.00693 33 O -0.06594 -0.00129 0.44741 34 O -0.04118 -0.01591 -0.03834 35 O 0.03716 -0.00289 -0.05388 36 O 0.02459 0.00126 -0.00663 37 O 0.00147 0.00261 -0.05176 38 O -0.00407 0.02571 -0.01785 39 O 0.01010 0.00803 -0.01246 40 O -0.00527 0.01925 -0.00063 41 O -0.02003 -0.02196 0.01369 42 O 0.00651 -0.01292 -0.00802 43 O -0.00032 0.00919 1.51250 44 O 0.00130 -0.00575 1.49765 45 O 0.00102 -0.00007 1.52084 46 Ru -0.00392 0.00054 1.66216 47 Ru -0.00400 0.00558 -2.45274 48 Ru 0.01764 0.04524 0.27329 49 Ru 0.02346 -0.04123 -0.26040 50 Ru 0.00567 0.01650 -0.00179 51 Ru -0.00538 -0.00553 -0.00917 52 Ru 0.01844 -0.01476 0.00864 53 Ru 0.00341 -0.00815 0.00222 54 Ru -0.00169 -0.00037 1.65923 55 Ru -0.00968 0.00092 -2.42975 56 Ru 0.00261 -0.07744 0.35437 57 Ru 0.03528 0.04801 -0.34187 58 Ru -0.00903 0.00265 -0.00558 59 Ru -0.00771 0.00774 -0.00649 60 Ru -0.00687 0.03434 -0.05128 61 Ru -0.00166 -0.00011 1.65242 62 Ru -0.00025 -0.00716 -2.43506 63 Ru 0.02281 -0.00234 0.31780 64 Ru 0.05148 0.01045 -0.28330 65 Ru 0.00823 0.00883 -0.00125 66 Ru 0.01359 0.01014 -0.01390 67 O -0.02022 -0.01747 0.04692 68 O 0.00975 -0.00835 0.04045 69 O -0.00704 0.00911 0.01814 70 Ni 0.01179 0.02265 0.00521 71 Ni 0.00032 -0.00172 0.00267 72 Ni 0.03118 0.00352 -0.00335 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195668 0.001784 20.164494 ( 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 0.004998 0.005684 23.389955 ( 0.0000, 0.0000, 0.0000) 9 O 3.210974 -0.015238 22.727880 ( 0.0000, 0.0000, 0.0000) 10 O 1.225778 1.541223 21.433489 ( 0.0000, 0.0000, 0.0000) 11 O 5.128594 1.555285 21.450019 ( 0.0000, 0.0000, 0.0000) 12 O 0.030906 0.178057 25.887414 ( 0.0000, 0.0000, 0.0000) 13 O 4.460370 1.585065 24.716997 ( 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 3.187904 3.090847 20.169959 ( 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 0.036184 3.122763 23.357428 ( 0.0000, 0.0000, 0.0000) 23 O 3.166657 3.122195 22.738897 ( 0.0000, 0.0000, 0.0000) 24 O 1.228518 4.641360 21.378041 ( 0.0000, 0.0000, 0.0000) 25 O 5.133643 4.646863 21.411191 ( 0.0000, 0.0000, 0.0000) 26 O 0.101265 3.126778 25.770161 ( 0.0000, 0.0000, 0.0000) 27 O 4.321968 4.651971 24.598144 ( 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 3.187813 6.213020 20.166213 ( 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 0.072350 6.166866 23.319782 ( 0.0000, 0.0000, 0.0000) 37 O 3.155631 6.211468 22.566111 ( 0.0000, 0.0000, 0.0000) 38 O 1.224947 7.778979 21.412602 ( 0.0000, 0.0000, 0.0000) 39 O 5.134435 7.760689 21.435713 ( 0.0000, 0.0000, 0.0000) 40 O 0.204099 6.110914 25.697766 ( 0.0000, 0.0000, 0.0000) 41 O 4.498364 7.760899 24.725665 ( 0.0000, 0.0000, 0.0000) 42 O 2.056861 7.729744 24.707795 ( 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 -0.021856 -0.008668 21.471249 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.166261 1.530502 21.475303 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.249418 -0.108020 24.956258 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.075758 1.580736 24.766015 ( 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 -0.019115 3.104524 21.433939 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.172777 4.636759 21.421929 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.269646 3.110039 24.811738 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.018641 6.203532 21.448083 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.176395 7.796495 21.436653 ( 0.0000, 0.0000, 0.0000) 67 O 2.731923 3.376472 26.385962 ( 0.0000, 0.0000, 0.0000) 68 O 3.212168 0.068923 26.628832 ( 0.0000, 0.0000, 0.0000) 69 O 2.031146 1.478342 24.605479 ( 0.0000, 0.0000, 0.0000) 70 Ni 0.077056 7.730034 24.634922 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.060784 4.697591 24.560183 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.264771 6.230339 24.458261 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:12:17 -3.28 +inf -512.419130 2 1 +3.3306 iter: 2 21:13:15 -2.34 -2.51 -527.401905 3 1 +2.9644 iter: 3 21:14:12 -2.39 -1.55 -512.244938 4 1 +2.8596 iter: 4 21:15:10 -3.05 -2.58 -512.265114 3 1 +3.1492 iter: 5 21:16:07 -3.38 -3.14 -512.280852 3 1 +3.2111 iter: 6 21:17:05 -3.75 -3.40 -512.291328 3 1 +3.2791 iter: 7 21:18:02 -4.25 -3.72 -512.295998 2 1 +3.2930 iter: 8 21:19:00 -4.75 -3.62 -512.295502 2 1 +3.2988 iter: 9 21:19:57 -5.19 -3.74 -512.294380 2 1 +3.3014 iter: 10 21:20:55 -5.58 -4.01 -512.294299 2 1 +3.3012 iter: 11 21:21:52 -6.04 -4.13 -512.294168 2 1 +3.2996 iter: 12 21:22:49 -6.27 -4.17 -512.293899 2 1 +3.3049 iter: 13 21:23:47 -6.29 -4.00 -512.294493 2 1 +3.3027 iter: 14 21:24:44 -6.49 -4.23 -512.294452 2 1 +3.3035 iter: 15 21:25:42 -6.87 -4.28 -512.293797 2 1 +3.3021 iter: 16 21:26:39 -7.03 -4.46 -512.294154 2 1 +3.3029 iter: 17 21:27:37 -7.14 -4.60 -512.293760 2 1 +3.3027 iter: 18 21:28:34 -7.33 -4.37 -512.294057 2 1 +3.3005 iter: 19 21:29:32 -7.45 -4.52 -512.293936 2 1 +3.3021 Converged after 19 iterations. Dipole moment: (-75.697104, -53.521100, -0.377051) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.299697) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002427) 1 O ( 0.000000, 0.000000, 0.025181) 2 O ( 0.000000, 0.000000, -0.010040) 3 O ( 0.000000, 0.000000, -0.009752) 4 O ( 0.000000, 0.000000, -0.012578) 5 O ( 0.000000, 0.000000, -0.002003) 6 O ( 0.000000, 0.000000, -0.000486) 7 O ( 0.000000, 0.000000, -0.000637) 8 O ( 0.000000, 0.000000, 0.005678) 9 O ( 0.000000, 0.000000, 0.005409) 10 O ( 0.000000, 0.000000, 0.004740) 11 O ( 0.000000, 0.000000, 0.003071) 12 O ( 0.000000, 0.000000, -0.223447) 13 O ( 0.000000, 0.000000, -0.003926) 14 O ( 0.000000, 0.000000, 0.001772) 15 O ( 0.000000, 0.000000, 0.025019) 16 O ( 0.000000, 0.000000, -0.008660) 17 O ( 0.000000, 0.000000, -0.008335) 18 O ( 0.000000, 0.000000, -0.005723) 19 O ( 0.000000, 0.000000, -0.006279) 20 O ( 0.000000, 0.000000, -0.000891) 21 O ( 0.000000, 0.000000, -0.001401) 22 O ( 0.000000, 0.000000, 0.023756) 23 O ( 0.000000, 0.000000, 0.006431) 24 O ( 0.000000, 0.000000, 0.000233) 25 O ( 0.000000, 0.000000, 0.000457) 26 O ( 0.000000, 0.000000, -0.117529) 27 O ( 0.000000, 0.000000, 0.062405) 28 O ( 0.000000, 0.000000, 0.000884) 29 O ( 0.000000, 0.000000, 0.024545) 30 O ( 0.000000, 0.000000, -0.007994) 31 O ( 0.000000, 0.000000, -0.007781) 32 O ( 0.000000, 0.000000, -0.006702) 33 O ( 0.000000, 0.000000, 0.000695) 34 O ( 0.000000, 0.000000, -0.000733) 35 O ( 0.000000, 0.000000, -0.001080) 36 O ( 0.000000, 0.000000, 0.046924) 37 O ( 0.000000, 0.000000, 0.045923) 38 O ( 0.000000, 0.000000, -0.001682) 39 O ( 0.000000, 0.000000, -0.001834) 40 O ( 0.000000, 0.000000, 0.270483) 41 O ( 0.000000, 0.000000, 0.095400) 42 O ( 0.000000, 0.000000, 0.056107) 43 O ( 0.000000, 0.000000, 0.137613) 44 O ( 0.000000, 0.000000, 0.137667) 45 O ( 0.000000, 0.000000, 0.133117) 46 Ru ( 0.000000, 0.000000, -0.140031) 47 Ru ( 0.000000, 0.000000, 0.576692) 48 Ru ( 0.000000, 0.000000, -0.059749) 49 Ru ( 0.000000, 0.000000, 0.000290) 50 Ru ( 0.000000, 0.000000, 0.108208) 51 Ru ( 0.000000, 0.000000, -0.004972) 52 Ru ( 0.000000, 0.000000, -0.024790) 53 Ru ( 0.000000, 0.000000, -0.869519) 54 Ru ( 0.000000, 0.000000, -0.146584) 55 Ru ( 0.000000, 0.000000, 0.556023) 56 Ru ( 0.000000, 0.000000, -0.088620) 57 Ru ( 0.000000, 0.000000, 0.023242) 58 Ru ( 0.000000, 0.000000, 0.074747) 59 Ru ( 0.000000, 0.000000, 0.017120) 60 Ru ( 0.000000, 0.000000, -0.056632) 61 Ru ( 0.000000, 0.000000, -0.103986) 62 Ru ( 0.000000, 0.000000, 0.542112) 63 Ru ( 0.000000, 0.000000, -0.067025) 64 Ru ( 0.000000, 0.000000, 0.030760) 65 Ru ( 0.000000, 0.000000, -0.109744) 66 Ru ( 0.000000, 0.000000, -0.125214) 67 O ( 0.000000, 0.000000, -0.013671) 68 O ( 0.000000, 0.000000, -0.046130) 69 O ( 0.000000, 0.000000, -0.013823) 70 Ni ( 0.000000, 0.000000, 0.694811) 71 Ni ( 0.000000, 0.000000, 0.587965) 72 Ni ( 0.000000, 0.000000, 1.050255) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +391.591507 Potential: -543.602132 External: +0.000000 XC: -383.330492 Entropy (-ST): -1.632917 Local: +23.863640 -------------------------- Free energy: -513.110394 Extrapolated: -512.293936 Dipole-layer corrected work functions: 5.651235, 6.795175 eV Spin contamination: 2.825919 electrons Fermi level: -6.22321 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.42208 0.29320 -6.21925 0.16337 0 338 -6.35078 0.26057 -6.16678 0.12085 0 339 -6.31822 0.24038 -6.15566 0.11243 0 340 -6.29094 0.22105 -6.10617 0.07893 1 337 -6.37320 0.27252 -6.20830 0.15427 1 338 -6.35234 0.26146 -6.18471 0.13498 1 339 -6.26993 0.20491 -6.12590 0.09142 1 340 -6.23987 0.18052 -6.09375 0.07169 Gap: 0.011 eV Transition (v -> c): (s=1, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=1, k=0, n=337, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00621 0.00634 -0.37436 1 O -0.00585 -0.02668 0.42652 2 O -0.47462 0.00271 -0.67280 3 O 0.47790 0.00050 -0.67262 4 O 0.00848 0.00282 -0.00617 5 O -0.08279 0.07236 0.63341 6 O -0.00168 0.00959 -0.06302 7 O 0.00240 -0.00038 -0.08484 8 O 0.00023 0.00845 -0.00449 9 O -0.00762 -0.00497 -0.01074 10 O -0.00240 0.00342 -0.00174 11 O 0.00329 0.00079 -0.00056 12 O 0.00149 -0.02377 -0.00779 13 O -0.00070 -0.00464 -0.01698 14 O -0.00207 -0.01039 -0.35901 15 O 0.00174 0.02232 0.41782 16 O -0.47350 -0.00319 -0.67098 17 O 0.47689 -0.00387 -0.67058 18 O -0.00630 0.00165 -0.00041 19 O -0.06747 -0.16715 0.35369 20 O -0.05623 -0.01824 -0.02086 21 O 0.04224 -0.01427 -0.06215 22 O 0.01610 0.01296 0.00367 23 O -0.00023 0.00163 -0.00065 24 O -0.00611 0.00321 -0.00537 25 O -0.00231 0.00460 0.00319 26 O 0.00062 -0.02064 0.01619 27 O 0.00737 0.00882 0.01053 28 O -0.00560 -0.00358 -0.34948 29 O -0.00697 0.00796 0.39482 30 O -0.47048 0.00187 -0.67141 31 O 0.47299 0.00164 -0.66883 32 O 0.00818 0.00377 -0.00013 33 O -0.06629 -0.00154 0.44748 34 O -0.04268 -0.01497 -0.03822 35 O 0.03863 -0.00114 -0.05324 36 O 0.02196 0.00602 -0.00337 37 O 0.00341 0.00109 -0.01767 38 O 0.01196 0.01310 -0.00536 39 O 0.01262 0.00547 -0.01482 40 O -0.00641 0.00944 -0.00215 41 O 0.01235 0.00113 0.02762 42 O 0.00562 -0.00774 0.00116 43 O -0.00027 0.00936 1.51170 44 O 0.00128 -0.00597 1.49713 45 O 0.00091 -0.00048 1.51989 46 Ru -0.00395 0.00025 1.66450 47 Ru -0.00390 0.00495 -2.45627 48 Ru 0.01935 0.05249 0.26350 49 Ru 0.02340 -0.04279 -0.26515 50 Ru 0.00375 0.00579 -0.00296 51 Ru -0.00124 -0.00347 -0.00671 52 Ru -0.01023 0.00058 0.01002 53 Ru 0.00742 0.00505 -0.00062 54 Ru -0.00167 -0.00020 1.66160 55 Ru -0.00971 0.00197 -2.43368 56 Ru 0.00294 -0.07952 0.35212 57 Ru 0.03510 0.05032 -0.34552 58 Ru -0.00674 0.00349 0.00251 59 Ru -0.00505 0.00996 -0.00191 60 Ru -0.01546 0.01583 0.00969 61 Ru -0.00166 0.00006 1.65466 62 Ru -0.00025 -0.00748 -2.43896 63 Ru 0.02199 -0.00359 0.30542 64 Ru 0.05208 0.00865 -0.28728 65 Ru 0.00581 0.00132 -0.00474 66 Ru 0.01174 0.00908 -0.00404 67 O 0.00059 0.01434 -0.04107 68 O 0.01472 -0.02554 0.01291 69 O -0.00596 -0.00440 0.01414 70 Ni 0.00208 0.01421 0.00019 71 Ni 0.01569 0.00645 0.00590 72 Ni 0.02728 0.00812 -0.00834 Writing to Ni-ABC28-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 6.461 6.460 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 627.316 627.316 0.9% | Hamiltonian: 25.786 0.017 0.0% | Atomic: 0.022 0.021 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.024 0.024 0.0% | Communicate: 12.119 12.119 0.0% | Hartree integrate/restrict: 0.265 0.265 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.721 2.406 0.0% | Communicate bwd 0: 0.821 0.821 0.0% | Communicate bwd 1: 0.906 0.906 0.0% | Communicate fwd 0: 0.764 0.764 0.0% | Communicate fwd 1: 0.906 0.906 0.0% | fft: 0.420 0.420 0.0% | fft2: 0.498 0.498 0.0% | XC 3D grid: 6.594 6.594 0.0% | vbar: 0.024 0.024 0.0% | LCAO initialization: 51.181 4.062 0.0% | LCAO eigensolver: 24.040 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.353 7.353 0.0% | Orbital Layouts: 16.588 16.588 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.077 0.077 0.0% | LCAO to grid: 19.622 19.622 0.0% | Set positions (LCAO WFS): 3.456 2.791 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.341 0.341 0.0% | mktci: 0.318 0.318 0.0% | Redistribute: 0.058 0.058 0.0% | SCF-cycle: 63827.107 231.932 0.3% | Davidson: 62533.910 11289.183 17.0% |------| Apply hamiltonian: 1580.489 1580.489 2.4% || Subspace diag: 8859.145 0.721 0.0% | calc_h_matrix: 3602.197 2343.326 3.5% || Apply hamiltonian: 1258.871 1258.871 1.9% || diagonalize: 576.178 576.178 0.9% | rotate_psi: 4680.049 4680.049 7.0% |--| calc. matrices: 25359.585 17321.075 26.0% |---------| Apply hamiltonian: 8038.510 8038.510 12.1% |----| diagonalize: 6129.322 6129.322 9.2% |---| rotate_psi: 9316.186 9316.186 14.0% |-----| Density: 149.035 0.036 0.0% | Atomic density matrices: 24.891 24.891 0.0% | Mix: 7.795 7.795 0.0% | Multipole moments: 1.316 1.316 0.0% | Pseudo density: 114.998 114.967 0.2% | Symmetrize density: 0.031 0.031 0.0% | Hamiltonian: 669.303 0.459 0.0% | Atomic: 0.597 0.588 0.0% | XC Correction: 0.010 0.010 0.0% | Calculate atomic Hamiltonians: 0.636 0.636 0.0% | Communicate: 318.134 318.134 0.5% | Hartree integrate/restrict: 7.120 7.120 0.0% | Poisson: 171.391 61.362 0.1% | Communicate bwd 0: 20.495 20.495 0.0% | Communicate bwd 1: 22.656 22.656 0.0% | Communicate fwd 0: 18.788 18.788 0.0% | Communicate fwd 1: 23.285 23.285 0.0% | fft: 11.471 11.471 0.0% | fft2: 13.335 13.335 0.0% | XC 3D grid: 170.338 170.338 0.3% | vbar: 0.627 0.627 0.0% | Orthonormalize: 242.926 0.051 0.0% | calc_s_matrix: 42.846 42.846 0.1% | inverse-cholesky: 111.432 111.432 0.2% | projections: 0.007 0.007 0.0% | rotate_psi_s: 88.590 88.590 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 2061.062 2061.062 3.1% || ------------------------------------------------------------------- Total: 66598.972 100.0% Memory usage: 492.44 MiB Date: Tue Jun 14 21:29:50 2022