___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node247.cluster Date: Fri Jun 10 14:42:05 2022 Arch: x86_64 Pid: 43501 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: -2816626.798928 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: 105.75 MiB Calculator: 236.33 MiB Density: 6.64 MiB Arrays: 2.10 MiB Localized functions: 3.96 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 227.87 MiB Arrays psit_nG: 149.06 MiB Eigensolver: 77.72 MiB Projections: 0.53 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: 75 Number of atomic orbitals: 1353 Number of bands in calculation: 424 Bands to converge: occupied states only Number of valence electrons: 690 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 424 bands from LCAO basis set O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.197008 0.024108 20.156973 ( 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 -0.002240 0.025302 23.365910 ( 0.0000, 0.0000, 0.0000) 9 O 3.195859 0.099322 22.771931 ( 0.0000, 0.0000, 0.0000) 10 O 1.242236 1.544314 21.416022 ( 0.0000, 0.0000, 0.0000) 11 O 5.150753 1.544003 21.415514 ( 0.0000, 0.0000, 0.0000) 12 O -0.001280 0.089981 25.795537 ( 0.0000, 0.0000, 0.0000) 13 O 4.422306 1.592499 24.647609 ( 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 3.193781 3.110014 20.172712 ( 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 -0.002689 3.076704 23.343872 ( 0.0000, 0.0000, 0.0000) 23 O 3.196201 3.112567 22.648659 ( 0.0000, 0.0000, 0.0000) 24 O 1.248229 4.666171 21.398943 ( 0.0000, 0.0000, 0.0000) 25 O 5.140792 4.664222 21.394194 ( 0.0000, 0.0000, 0.0000) 26 O -0.007685 3.046886 25.809039 ( 0.0000, 0.0000, 0.0000) 27 O 4.422278 4.643893 24.553528 ( 0.0000, 0.0000, 0.0000) 28 O 1.963539 4.647230 24.547442 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194567 6.181578 20.119728 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.014787 6.191096 23.305396 ( 0.0000, 0.0000, 0.0000) 38 O 3.195665 6.184329 22.661906 ( 0.0000, 0.0000, 0.0000) 39 O 1.233663 7.771258 21.405588 ( 0.0000, 0.0000, 0.0000) 40 O 5.159553 7.773564 21.403712 ( 0.0000, 0.0000, 0.0000) 41 O -0.007309 6.199160 25.702390 ( 0.0000, 0.0000, 0.0000) 42 O 4.420878 7.711103 24.551839 ( 0.0000, 0.0000, 0.0000) 43 O 1.966020 7.709651 24.552613 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001040 -0.015610 21.449745 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196108 1.539715 21.437594 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194008 -0.087670 24.716368 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003577 1.569611 24.738104 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002096 3.111906 21.434954 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195047 4.701161 21.423371 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193170 3.112299 24.874301 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001948 6.236958 21.458198 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193000 6.177657 24.843630 ( 0.0000, 0.0000, 0.0000) 68 O 3.194736 6.156594 26.524697 ( 0.0000, 0.0000, 0.0000) 69 O 3.186493 3.177475 26.557210 ( 0.0000, 0.0000, 0.0000) 70 O 3.193710 0.062825 26.405479 ( 0.0000, 0.0000, 0.0000) 71 O 1.965336 1.591440 24.645608 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004135 7.717391 24.568884 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004466 4.674611 24.570662 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196838 7.764952 21.415954 ( 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 14:44:10 +0.46 +inf -683.698706 4 1 +0.1235 iter: 2 14:45:14 +0.18 -1.07 -1034.995202 33 1 +0.0724 iter: 3 14:46:19 -0.06 -0.89 -702.249011 34 1 +1.3333 iter: 4 14:47:23 -0.83 -1.01 -570.810586 37 1 +0.5103 iter: 5 14:48:28 -0.50 -1.24 -692.511721 36 1 +2.9006 iter: 6 14:49:33 -0.83 -1.07 -535.201307 38 1 +4.4329 iter: 7 14:50:37 -1.20 -1.41 -542.843052 30 1 +3.0026 iter: 8 14:51:41 -1.29 -1.38 -528.224961 3 1 +3.1673 iter: 9 14:52:45 -1.52 -1.47 -526.563354 4 1 +3.1499 iter: 10 14:53:49 -1.66 -1.52 -541.837570 36 1 +3.0082 iter: 11 14:54:53 -1.48 -1.37 -545.390502 36 1 +4.0217 iter: 12 14:55:57 -2.03 -1.38 -529.945626 37 1 +2.7875 iter: 13 14:57:02 -2.36 -1.52 -532.760100 3 1 +2.7456 iter: 14 14:58:05 -2.18 -1.50 -527.658731 36 1 +2.9739 iter: 15 14:59:09 -2.15 -1.62 -525.486017 3 1 +3.1162 iter: 16 15:00:13 -1.90 -1.66 -547.358897 3 1 +3.3675 iter: 17 15:01:18 -1.89 -1.36 -525.762327 4 1 +3.1675 iter: 18 15:02:22 -2.02 -1.71 -525.566390 37 1 +2.7707 iter: 19 15:03:26 -2.30 -1.75 -525.536539 4 1 +2.4422 iter: 20 15:04:30 -2.45 -1.94 -525.530645 4 1 +2.3004 iter: 21 15:05:34 -2.56 -2.05 -525.929988 3 1 +2.3320 iter: 22 15:06:38 -1.73 -2.07 -586.091479 3 1 +1.2369 iter: 23 15:07:42 -1.63 -1.27 -524.572467 4 1 +2.1823 iter: 24 15:08:46 -2.49 -2.18 -524.579555 3 1 +2.1729 iter: 25 15:09:50 -3.05 -2.19 -524.548398 2 1 +2.1501 iter: 26 15:10:55 -3.14 -2.20 -524.448487 3 1 +2.0582 iter: 27 15:11:59 -3.01 -2.28 -524.637436 3 1 +2.3241 iter: 28 15:13:04 -2.72 -2.24 -526.704416 3 1 +2.2416 iter: 29 15:14:08 -2.81 -1.84 -524.171178 3 1 +2.1995 iter: 30 15:15:13 -3.02 -2.45 -524.518671 3 1 +2.3764 iter: 31 15:16:17 -3.37 -2.28 -524.439989 3 1 +2.5365 iter: 32 15:17:22 -3.41 -2.33 -524.812430 3 1 +2.5926 iter: 33 15:18:26 -3.55 -2.18 -524.222869 3 1 +2.6590 iter: 34 15:19:31 -3.39 -2.44 -524.198732 3 1 +2.2908 iter: 35 15:20:35 -3.40 -2.35 -524.086823 2 1 +2.1096 iter: 36 15:21:39 -3.74 -2.64 -524.084578 3 1 +2.0387 iter: 37 15:22:44 -4.00 -2.61 -524.102164 2 1 +1.9861 iter: 38 15:23:48 -4.15 -2.57 -524.106835 3 1 +1.9413 iter: 39 15:24:52 -3.92 -2.64 -524.138162 3 1 +2.0162 iter: 40 15:25:57 -3.85 -2.55 -524.133102 3 1 +2.1057 iter: 41 15:27:02 -4.07 -2.56 -524.065799 3 1 +2.1534 iter: 42 15:28:07 -3.78 -2.70 -524.070943 3 1 +1.9536 iter: 43 15:29:11 -3.66 -2.69 -524.186727 3 1 +2.0645 iter: 44 15:30:16 -3.80 -2.54 -524.053845 3 1 +1.9863 iter: 45 15:31:20 -3.93 -3.03 -524.091687 3 1 +1.8022 iter: 46 15:32:26 -4.08 -2.65 -524.049564 3 1 +1.8033 iter: 47 15:33:31 -4.59 -3.30 -524.045986 3 1 +1.7905 iter: 48 15:34:35 -4.96 -3.32 -524.045841 3 1 +1.7848 iter: 49 15:35:40 -5.36 -3.44 -524.046590 3 1 +1.7773 iter: 50 15:36:44 -5.39 -3.38 -524.049918 2 1 +1.7579 iter: 51 15:37:49 -5.39 -3.46 -524.052584 3 1 +1.7123 iter: 52 15:38:54 -5.46 -3.63 -524.056364 2 1 +1.6969 iter: 53 15:39:59 -5.44 -3.49 -524.051693 3 1 +1.6528 iter: 54 15:41:05 -5.52 -3.59 -524.058019 3 1 +1.6235 iter: 55 15:42:10 -5.70 -3.69 -524.058453 2 1 +1.5979 iter: 56 15:43:15 -5.83 -3.84 -524.059938 2 1 +1.5669 iter: 57 15:44:20 -5.76 -3.85 -524.061031 2 1 +1.5188 iter: 58 15:45:26 -5.80 -3.88 -524.062840 2 1 +1.5082 iter: 59 15:46:31 -5.92 -3.94 -524.062899 2 1 +1.4869 iter: 60 15:47:36 -6.06 -4.05 -524.064455 2 1 +1.4676 iter: 61 15:48:41 -6.07 -4.08 -524.065930 2 1 +1.4509 iter: 62 15:49:46 -6.01 -3.99 -524.068068 2 1 +1.4171 iter: 63 15:50:51 -5.90 -4.10 -524.068364 2 1 +1.3928 iter: 64 15:51:56 -5.87 -4.16 -524.070441 2 1 +1.3571 iter: 65 15:53:01 -5.95 -4.10 -524.071109 2 1 +1.3454 iter: 66 15:54:06 -6.11 -4.19 -524.069593 2 1 +1.3652 iter: 67 15:55:11 -6.45 -3.98 -524.068873 2 1 +1.3744 iter: 68 15:56:16 -6.83 -3.98 -524.069258 2 1 +1.3829 iter: 69 15:57:20 -6.76 -3.96 -524.070170 2 1 +1.3729 iter: 70 15:58:26 -5.72 -3.94 -524.073684 2 1 +1.3034 iter: 71 15:59:31 -5.63 -3.98 -524.075633 2 1 +1.2799 iter: 72 16:00:36 -5.59 -4.19 -524.079145 2 1 +1.2428 iter: 73 16:01:40 -5.78 -4.08 -524.075657 2 1 +1.2577 iter: 74 16:02:45 -6.10 -3.89 -524.077752 2 1 +1.2446 iter: 75 16:03:48 -6.05 -4.14 -524.079897 2 1 +1.2249 iter: 76 16:04:49 -6.10 -4.16 -524.077734 3 1 +1.2155 iter: 77 16:05:50 -5.79 -3.80 -524.082689 3 1 +1.1849 iter: 78 16:06:51 -5.12 -4.22 -524.089845 2 1 +1.0985 iter: 79 16:07:53 -5.08 -4.22 -524.092015 2 1 +1.0700 iter: 80 16:08:54 -5.28 -4.20 -524.092951 2 1 +1.0548 iter: 81 16:09:55 -5.68 -4.14 -524.092663 2 1 +1.0488 iter: 82 16:10:56 -6.11 -4.17 -524.092422 2 1 +1.0497 iter: 83 16:11:57 -6.51 -4.17 -524.092656 2 1 +1.0449 iter: 84 16:12:58 -6.91 -4.18 -524.091789 2 1 +1.0483 iter: 85 16:14:00 -7.03 -4.05 -524.092759 2 1 +1.0462 iter: 86 16:15:01 -6.22 -4.19 -524.095673 2 1 +1.0282 iter: 87 16:16:02 -5.92 -4.30 -524.097380 2 1 +1.0036 iter: 88 16:17:03 -5.92 -4.39 -524.098012 2 1 +0.9894 iter: 89 16:18:04 -6.20 -4.14 -524.098130 2 1 +0.9829 iter: 90 16:19:06 -6.03 -4.03 -524.101063 2 1 +0.9595 iter: 91 16:20:07 -5.48 -4.26 -524.104690 2 1 +0.9224 iter: 92 16:21:08 -5.54 -4.29 -524.105477 2 1 +0.9120 iter: 93 16:22:09 -5.76 -4.39 -524.106052 2 1 +0.9051 iter: 94 16:23:11 -5.73 -4.40 -524.108767 2 1 +0.8795 iter: 95 16:24:13 -5.94 -4.46 -524.108252 2 1 +0.8811 iter: 96 16:25:30 -6.12 -4.35 -524.108567 2 1 +0.8772 iter: 97 16:26:32 -5.84 -4.26 -524.111402 2 1 +0.8546 iter: 98 16:27:33 -5.71 -4.50 -524.112102 2 1 +0.8443 iter: 99 16:28:34 -5.90 -4.18 -524.112860 2 1 +0.8393 iter: 100 16:29:35 -6.11 -4.40 -524.113495 2 1 +0.8338 iter: 101 16:30:36 -6.18 -4.29 -524.112152 2 1 +0.8482 iter: 102 16:31:38 -6.33 -4.26 -524.111768 2 1 +0.8542 iter: 103 16:32:39 -6.10 -4.31 -524.113842 2 1 +0.8359 iter: 104 16:33:40 -5.94 -4.44 -524.114394 2 1 +0.8263 iter: 105 16:34:41 -5.95 -4.17 -524.115592 2 1 +0.8139 iter: 106 16:35:42 -5.73 -4.35 -524.116781 2 1 +0.8008 iter: 107 16:36:43 -6.09 -4.38 -524.117044 2 1 +0.8086 iter: 108 16:37:44 -6.30 -4.46 -524.116628 2 1 +0.8236 iter: 109 16:38:45 -6.43 -4.37 -524.116450 2 1 +0.8344 iter: 110 16:39:46 -6.59 -4.25 -524.115552 2 1 +0.8424 iter: 111 16:40:47 -6.06 -4.45 -524.117289 2 1 +0.8257 iter: 112 16:41:48 -6.04 -4.25 -524.117629 2 1 +0.8165 iter: 113 16:42:49 -6.62 -4.16 -524.117596 2 1 +0.8200 iter: 114 16:43:50 -6.85 -4.27 -524.117302 2 1 +0.8278 iter: 115 16:44:51 -5.77 -4.34 -524.114424 2 1 +0.8625 iter: 116 16:45:52 -5.97 -4.21 -524.114680 2 1 +0.8764 iter: 117 16:46:53 -6.33 -4.46 -524.114600 2 1 +0.8855 iter: 118 16:47:55 -6.58 -4.14 -524.115567 2 1 +0.8915 iter: 119 16:48:56 -6.79 -4.59 -524.115785 2 1 +0.9039 iter: 120 16:49:57 -6.46 -4.52 -524.116683 2 1 +0.9223 iter: 121 16:50:58 -6.13 -4.53 -524.118091 2 1 +0.9433 iter: 122 16:52:00 -6.22 -4.71 -524.118314 2 1 +0.9519 iter: 123 16:53:01 -6.33 -4.56 -524.118636 2 1 +0.9632 iter: 124 16:54:02 -6.41 -4.71 -524.119497 2 1 +0.9764 iter: 125 16:55:03 -6.54 -4.63 -524.119431 2 1 +0.9859 iter: 126 16:56:05 -6.49 -4.76 -524.120120 2 1 +0.9996 iter: 127 16:57:05 -6.40 -4.82 -524.120622 2 1 +1.0098 iter: 128 16:58:07 -6.62 -4.79 -524.120722 2 1 +1.0158 iter: 129 16:59:08 -6.77 -4.78 -524.121127 2 1 +1.0225 iter: 130 17:00:09 -6.76 -4.74 -524.120904 2 1 +1.0219 iter: 131 17:01:10 -7.22 -4.25 -524.120529 2 1 +1.0210 iter: 132 17:02:11 -6.60 -4.66 -524.121703 2 1 +1.0299 iter: 133 17:03:12 -6.65 -4.59 -524.121876 2 1 +1.0364 iter: 134 17:04:13 -6.84 -4.68 -524.121807 2 1 +1.0414 iter: 135 17:05:14 -7.13 -4.66 -524.122061 2 1 +1.0474 iter: 136 17:06:15 -7.37 -4.75 -524.122055 2 1 +1.0514 iter: 137 17:07:17 -7.59 -4.77 -524.122196 2 1 +1.0542 Converged after 137 iterations. Dipole moment: (-56.389946, -63.584479, -0.458482) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.015512) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002059) 1 O ( 0.000000, 0.000000, 0.001139) 2 O ( 0.000000, 0.000000, 0.000049) 3 O ( 0.000000, 0.000000, 0.000051) 4 O ( 0.000000, 0.000000, 0.018566) 5 O ( 0.000000, 0.000000, -0.005906) 6 O ( 0.000000, 0.000000, 0.001163) 7 O ( 0.000000, 0.000000, 0.001154) 8 O ( 0.000000, 0.000000, 0.014724) 9 O ( 0.000000, 0.000000, 0.019659) 10 O ( 0.000000, 0.000000, -0.001459) 11 O ( 0.000000, 0.000000, -0.001367) 12 O ( 0.000000, 0.000000, -0.179376) 13 O ( 0.000000, 0.000000, -0.010902) 14 O ( 0.000000, 0.000000, 0.003361) 15 O ( 0.000000, 0.000000, 0.005568) 16 O ( 0.000000, 0.000000, 0.001424) 17 O ( 0.000000, 0.000000, 0.001407) 18 O ( 0.000000, 0.000000, -0.003779) 19 O ( 0.000000, 0.000000, -0.007227) 20 O ( 0.000000, 0.000000, 0.002145) 21 O ( 0.000000, 0.000000, 0.002235) 22 O ( 0.000000, 0.000000, 0.017099) 23 O ( 0.000000, 0.000000, -0.010192) 24 O ( 0.000000, 0.000000, -0.004499) 25 O ( 0.000000, 0.000000, -0.004244) 26 O ( 0.000000, 0.000000, -0.169482) 27 O ( 0.000000, 0.000000, 0.002326) 28 O ( 0.000000, 0.000000, 0.001948) 29 O ( 0.000000, 0.000000, 0.001770) 30 O ( 0.000000, 0.000000, 0.003256) 31 O ( 0.000000, 0.000000, 0.001475) 32 O ( 0.000000, 0.000000, 0.001463) 33 O ( 0.000000, 0.000000, 0.043534) 34 O ( 0.000000, 0.000000, 0.003238) 35 O ( 0.000000, 0.000000, -0.000094) 36 O ( 0.000000, 0.000000, -0.000146) 37 O ( 0.000000, 0.000000, 0.033461) 38 O ( 0.000000, 0.000000, 0.025319) 39 O ( 0.000000, 0.000000, 0.009478) 40 O ( 0.000000, 0.000000, 0.010110) 41 O ( 0.000000, 0.000000, 0.121063) 42 O ( 0.000000, 0.000000, 0.011060) 43 O ( 0.000000, 0.000000, 0.011007) 44 O ( 0.000000, 0.000000, 0.028316) 45 O ( 0.000000, 0.000000, 0.013310) 46 O ( 0.000000, 0.000000, 0.006249) 47 Ru ( 0.000000, 0.000000, 0.000601) 48 Ru ( 0.000000, 0.000000, 0.138726) 49 Ru ( 0.000000, 0.000000, -0.053431) 50 Ru ( 0.000000, 0.000000, -0.021269) 51 Ru ( 0.000000, 0.000000, 0.072723) 52 Ru ( 0.000000, 0.000000, -0.089660) 53 Ru ( 0.000000, 0.000000, 0.029352) 54 Ru ( 0.000000, 0.000000, -0.859389) 55 Ru ( 0.000000, 0.000000, -0.000193) 56 Ru ( 0.000000, 0.000000, -0.052291) 57 Ru ( 0.000000, 0.000000, 0.045854) 58 Ru ( 0.000000, 0.000000, 0.000715) 59 Ru ( 0.000000, 0.000000, 0.067229) 60 Ru ( 0.000000, 0.000000, -0.143023) 61 Ru ( 0.000000, 0.000000, 0.019811) 62 Ru ( 0.000000, 0.000000, 0.045510) 63 Ru ( 0.000000, 0.000000, 0.103068) 64 Ru ( 0.000000, 0.000000, -0.066937) 65 Ru ( 0.000000, 0.000000, -0.001681) 66 Ru ( 0.000000, 0.000000, -0.137572) 67 Ru ( 0.000000, 0.000000, 0.035623) 68 O ( 0.000000, 0.000000, 0.020586) 69 O ( 0.000000, 0.000000, 0.003687) 70 O ( 0.000000, 0.000000, 0.017760) 71 O ( 0.000000, 0.000000, -0.011273) 72 Ni ( 0.000000, 0.000000, 0.503744) 73 Ni ( 0.000000, 0.000000, 0.409088) 74 Ni ( 0.000000, 0.000000, 0.924595) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +386.689939 Potential: -545.448043 External: +0.000000 XC: -389.585834 Entropy (-ST): -1.722758 Local: +25.083121 -------------------------- Free energy: -524.983575 Extrapolated: -524.122196 Dipole-layer corrected work functions: 5.685550, 7.076546 eV Spin contamination: 2.282911 electrons Fermi level: -6.38105 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48147 0.24396 -6.43123 0.20763 0 344 -6.46937 0.23583 -6.41337 0.19337 0 345 -6.44371 0.21724 -6.36919 0.15680 0 346 -6.40290 0.18481 -6.32076 0.11789 1 343 -6.48118 0.24377 -6.41472 0.19446 1 344 -6.41691 0.19624 -6.38296 0.16826 1 345 -6.40630 0.18760 -6.35658 0.14637 1 346 -6.33738 0.13084 -6.32671 0.12247 No gap Forces in eV/Ang: 0 O -0.00015 0.00927 -0.37201 1 O -0.00001 0.08252 0.57317 2 O -0.45995 -0.00555 -0.65809 3 O 0.46002 -0.00558 -0.65759 4 O -0.00101 0.22160 -0.07277 5 O 0.00016 0.07626 0.35776 6 O -0.02311 0.04730 -0.09023 7 O 0.02177 0.04435 -0.09572 8 O 0.00083 -0.14086 -0.11729 9 O -0.00747 0.22068 0.08594 10 O -0.01182 0.01160 -0.01425 11 O 0.01039 0.01124 -0.01421 12 O -0.00213 0.05777 0.09724 13 O -0.09592 -0.01421 -0.07147 14 O -0.00012 -0.00951 -0.38477 15 O 0.00221 0.00403 0.39837 16 O -0.45137 0.00482 -0.65913 17 O 0.45157 0.00462 -0.65898 18 O -0.00276 -0.00828 -0.00709 19 O -0.00292 -0.08999 0.38381 20 O -0.00240 -0.09207 -0.12611 21 O -0.00066 -0.09192 -0.13276 22 O -0.00063 0.13792 -0.07588 23 O 0.00154 0.00138 -0.02805 24 O -0.04573 -0.00787 -0.01343 25 O 0.04445 -0.01023 -0.01698 26 O 0.00875 -0.02254 0.08766 27 O -0.03688 -0.02533 -0.00057 28 O 0.04559 -0.01705 -0.00108 29 O 0.00012 -0.00055 -0.35702 30 O 0.00145 -0.09254 0.54440 31 O -0.44712 0.00159 -0.66602 32 O 0.44702 0.00172 -0.66599 33 O 0.00126 -0.15266 -0.00023 34 O -0.00439 -0.00809 0.34499 35 O 0.07452 0.01902 -0.10728 36 O -0.07559 0.02052 -0.11063 37 O 0.01369 0.00523 -0.15661 38 O 0.00258 -0.24135 0.13980 39 O -0.06373 0.01081 0.00062 40 O 0.06303 0.01090 -0.00361 41 O -0.00225 -0.03197 -0.02195 42 O -0.07785 0.01942 0.00635 43 O 0.07481 0.01030 0.00587 44 O 0.00019 0.03193 1.39953 45 O 0.00015 -0.01557 1.41749 46 O 0.00022 -0.01968 1.41318 47 Ru -0.00010 -0.00540 1.64982 48 Ru -0.00081 -0.00657 -2.40303 49 Ru -0.00079 -0.11062 0.75753 50 Ru 0.00226 -0.01388 -0.29314 51 Ru -0.00129 -0.04962 0.01985 52 Ru -0.00069 -0.14330 -0.02361 53 Ru -0.00572 -0.04208 0.02376 54 Ru 0.00142 0.02992 0.09452 55 Ru 0.00003 -0.00149 1.67897 56 Ru -0.00163 0.02295 -2.39936 57 Ru -0.00775 -0.00130 0.33273 58 Ru 0.00152 0.05101 -0.33480 59 Ru 0.00060 0.01191 0.00492 60 Ru 0.00099 0.18428 -0.01314 61 Ru 0.00449 0.07404 0.11569 62 Ru -0.00005 0.00688 1.64960 63 Ru -0.00007 -0.00745 -2.46224 64 Ru -0.00456 0.07916 0.54200 65 Ru -0.00005 -0.02863 -0.22939 66 Ru -0.00287 -0.00829 0.04132 67 Ru 0.00181 -0.05357 -0.06275 68 O -0.00831 -0.02729 0.00082 69 O -0.00472 -0.01622 -0.06625 70 O -0.00668 0.01123 -0.06127 71 O 0.09386 -0.00993 -0.07404 72 Ni -0.00424 0.00013 0.04529 73 Ni 0.00233 -0.00396 -0.00416 74 Ni -0.00087 -0.00804 0.07102 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.196994 0.027273 20.155934 ( 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 -0.002228 0.023290 23.364234 ( 0.0000, 0.0000, 0.0000) 9 O 3.195752 0.102474 22.773159 ( 0.0000, 0.0000, 0.0000) 10 O 1.242067 1.544480 21.415818 ( 0.0000, 0.0000, 0.0000) 11 O 5.150901 1.544164 21.415311 ( 0.0000, 0.0000, 0.0000) 12 O -0.001310 0.090806 25.796926 ( 0.0000, 0.0000, 0.0000) 13 O 4.420935 1.592296 24.646588 ( 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 3.193741 3.109896 20.172611 ( 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 -0.002698 3.078674 23.342788 ( 0.0000, 0.0000, 0.0000) 23 O 3.196223 3.112587 22.648258 ( 0.0000, 0.0000, 0.0000) 24 O 1.247575 4.666058 21.398751 ( 0.0000, 0.0000, 0.0000) 25 O 5.141427 4.664076 21.393952 ( 0.0000, 0.0000, 0.0000) 26 O -0.007560 3.046564 25.810291 ( 0.0000, 0.0000, 0.0000) 27 O 4.421751 4.643532 24.553520 ( 0.0000, 0.0000, 0.0000) 28 O 1.964190 4.646986 24.547427 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194585 6.179397 20.119725 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.014592 6.191170 23.303158 ( 0.0000, 0.0000, 0.0000) 38 O 3.195702 6.180881 22.663903 ( 0.0000, 0.0000, 0.0000) 39 O 1.232752 7.771412 21.405597 ( 0.0000, 0.0000, 0.0000) 40 O 5.160453 7.773720 21.403660 ( 0.0000, 0.0000, 0.0000) 41 O -0.007341 6.198703 25.702076 ( 0.0000, 0.0000, 0.0000) 42 O 4.419766 7.711381 24.551929 ( 0.0000, 0.0000, 0.0000) 43 O 1.967089 7.709798 24.552697 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001058 -0.016319 21.450029 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196098 1.537668 21.437257 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193926 -0.088271 24.716707 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003557 1.570038 24.739454 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002087 3.112076 21.435025 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195061 4.703793 21.423183 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193234 3.113357 24.875954 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001989 6.236840 21.458788 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193025 6.176891 24.842734 ( 0.0000, 0.0000, 0.0000) 68 O 3.194618 6.156204 26.524709 ( 0.0000, 0.0000, 0.0000) 69 O 3.186426 3.177243 26.556264 ( 0.0000, 0.0000, 0.0000) 70 O 3.193615 0.062985 26.404604 ( 0.0000, 0.0000, 0.0000) 71 O 1.966677 1.591298 24.644550 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004195 7.717393 24.569531 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004432 4.674555 24.570602 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196825 7.764837 21.416969 ( 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 17:09:47 -3.52 +inf -524.157401 2 1 +1.0916 iter: 2 17:10:49 -3.35 -3.00 -525.493518 3 1 +1.1200 iter: 3 17:11:50 -3.41 -2.00 -524.141418 3 1 +1.1260 iter: 4 17:12:51 -4.13 -3.24 -524.139822 3 1 +1.1514 iter: 5 17:13:52 -4.53 -3.43 -524.136832 3 1 +1.1949 iter: 6 17:14:54 -4.94 -3.60 -524.134492 3 1 +1.2065 iter: 7 17:15:55 -5.40 -3.82 -524.135032 2 1 +1.2255 iter: 8 17:16:56 -5.66 -3.94 -524.135737 2 1 +1.2420 iter: 9 17:17:58 -5.82 -4.00 -524.135489 2 1 +1.2571 iter: 10 17:18:59 -5.94 -3.55 -524.137161 2 1 +1.2641 iter: 11 17:20:00 -6.48 -4.07 -524.136712 2 1 +1.2721 iter: 12 17:21:01 -6.26 -4.01 -524.137935 2 1 +1.2975 iter: 13 17:22:03 -6.11 -4.04 -524.138691 2 1 +1.3180 iter: 14 17:23:04 -6.29 -4.20 -524.139707 2 1 +1.3303 iter: 15 17:24:05 -6.52 -4.05 -524.138347 2 1 +1.3284 iter: 16 17:25:06 -7.02 -4.09 -524.138365 1 1 +1.3276 iter: 17 17:26:08 -6.87 -4.07 -524.138939 2 1 +1.3394 iter: 18 17:27:09 -6.55 -4.09 -524.139549 2 1 +1.3529 iter: 19 17:28:11 -6.64 -4.22 -524.139929 2 1 +1.3641 iter: 20 17:29:13 -6.30 -4.23 -524.142975 2 1 +1.3586 iter: 21 17:30:13 -6.18 -3.57 -524.139234 2 1 +1.3474 iter: 22 17:31:15 -6.33 -3.98 -524.139835 2 1 +1.3528 iter: 23 17:32:16 -6.98 -3.88 -524.139808 2 1 +1.3568 iter: 24 17:33:17 -6.28 -3.91 -524.140934 2 1 +1.3880 iter: 25 17:34:18 -6.02 -4.26 -524.142756 2 1 +1.4200 iter: 26 17:35:19 -6.11 -4.23 -524.143202 2 1 +1.4205 iter: 27 17:36:20 -6.22 -4.19 -524.143790 2 1 +1.4393 iter: 28 17:37:22 -6.35 -4.17 -524.144088 2 1 +1.4394 iter: 29 17:38:23 -6.33 -4.26 -524.145163 2 1 +1.4571 iter: 30 17:39:24 -6.35 -4.24 -524.145669 2 1 +1.4714 iter: 31 17:40:25 -6.33 -4.34 -524.146636 2 1 +1.4952 iter: 32 17:41:26 -6.24 -4.20 -524.147653 2 1 +1.5113 iter: 33 17:42:28 -6.34 -4.45 -524.148611 1 1 +1.5307 iter: 34 17:43:29 -6.32 -4.41 -524.149779 2 1 +1.5524 iter: 35 17:44:30 -6.28 -4.50 -524.150661 2 1 +1.5706 iter: 36 17:45:31 -6.51 -4.53 -524.151134 2 1 +1.5821 iter: 37 17:46:32 -6.63 -4.52 -524.151532 2 1 +1.5781 iter: 38 17:47:33 -5.99 -3.97 -524.147276 2 1 +1.5388 iter: 39 17:48:35 -6.36 -4.13 -524.148248 2 1 +1.5381 iter: 40 17:49:36 -5.65 -4.23 -524.152169 2 1 +1.6036 iter: 41 17:50:37 -5.62 -4.07 -524.154850 2 1 +1.6532 iter: 42 17:51:38 -5.66 -4.42 -524.156411 2 1 +1.6869 iter: 43 17:52:40 -5.60 -4.38 -524.159619 2 1 +1.7452 iter: 44 17:53:41 -5.63 -4.39 -524.158548 2 1 +1.7207 iter: 45 17:54:42 -5.80 -3.86 -524.154705 2 1 +1.6873 iter: 46 17:55:43 -5.79 -4.19 -524.158049 2 1 +1.7312 iter: 47 17:56:44 -5.90 -4.17 -524.159301 2 1 +1.7562 iter: 48 17:57:46 -5.61 -4.30 -524.162796 2 1 +1.8177 iter: 49 17:58:47 -5.14 -4.36 -524.167978 2 1 +1.9078 iter: 50 17:59:48 -5.36 -4.16 -524.167728 2 1 +1.9224 iter: 51 18:00:49 -5.50 -4.01 -524.169656 2 1 +1.9434 iter: 52 18:01:50 -5.84 -4.29 -524.168088 2 1 +1.9261 iter: 53 18:02:51 -6.15 -4.03 -524.170037 2 1 +1.9455 iter: 54 18:03:52 -6.50 -4.25 -524.169053 2 1 +1.9413 iter: 55 18:04:53 -6.13 -4.12 -524.170122 2 1 +1.9591 iter: 56 18:05:54 -5.92 -4.03 -524.171518 2 1 +1.9866 iter: 57 18:06:56 -5.85 -4.03 -524.173215 2 1 +2.0180 iter: 58 18:07:58 -6.17 -4.12 -524.172824 2 1 +2.0153 iter: 59 18:09:00 -5.96 -4.14 -524.175496 2 1 +2.0386 iter: 60 18:10:02 -6.02 -3.87 -524.173103 2 1 +2.0335 iter: 61 18:11:04 -6.13 -4.10 -524.172709 2 1 +2.0221 iter: 62 18:12:06 -6.11 -4.20 -524.173772 2 1 +2.0439 iter: 63 18:13:07 -6.02 -3.98 -524.175813 3 1 +2.0703 iter: 64 18:14:08 -6.07 -4.03 -524.176070 2 1 +2.0818 iter: 65 18:15:09 -5.72 -4.38 -524.177817 2 1 +2.1265 iter: 66 18:16:11 -5.49 -4.35 -524.180643 2 1 +2.1669 iter: 67 18:17:12 -5.63 -4.08 -524.180630 2 1 +2.1888 iter: 68 18:18:13 -5.92 -4.56 -524.181213 2 1 +2.2011 iter: 69 18:19:14 -6.25 -4.53 -524.181565 2 1 +2.2093 iter: 70 18:20:15 -5.97 -4.51 -524.180176 2 1 +2.1810 iter: 71 18:21:17 -6.06 -4.36 -524.181234 2 1 +2.2004 iter: 72 18:22:18 -6.35 -4.48 -524.182429 2 1 +2.2092 iter: 73 18:23:20 -6.35 -4.20 -524.182149 2 1 +2.2273 iter: 74 18:24:22 -6.17 -4.27 -524.182887 2 1 +2.2447 iter: 75 18:25:24 -6.14 -4.37 -524.183326 2 1 +2.2556 iter: 76 18:26:25 -6.37 -4.33 -524.183854 2 1 +2.2621 iter: 77 18:27:26 -6.78 -4.51 -524.183930 2 1 +2.2636 iter: 78 18:28:28 -6.83 -4.50 -524.184271 2 1 +2.2705 iter: 79 18:29:29 -6.84 -4.63 -524.184639 2 1 +2.2751 iter: 80 18:30:30 -7.24 -4.60 -524.184399 2 1 +2.2766 iter: 81 18:31:32 -7.26 -4.54 -524.184308 2 1 +2.2739 iter: 82 18:32:33 -6.98 -4.45 -524.184052 2 1 +2.2654 iter: 83 18:33:34 -7.11 -4.51 -524.184215 2 1 +2.2708 iter: 84 18:34:35 -7.24 -4.56 -524.184271 2 1 +2.2749 iter: 85 18:35:36 -7.35 -4.41 -524.184628 2 1 +2.2708 iter: 86 18:36:37 -7.16 -4.48 -524.184559 2 1 +2.2662 iter: 87 18:37:38 -7.30 -4.47 -524.184278 2 1 +2.2664 iter: 88 18:38:40 -6.35 -4.51 -524.183946 2 1 +2.2493 iter: 89 18:39:41 -6.64 -4.40 -524.183916 2 1 +2.2403 iter: 90 18:40:42 -6.10 -4.73 -524.183309 2 1 +2.2184 iter: 91 18:41:43 -6.12 -4.82 -524.183095 2 1 +2.2084 iter: 92 18:42:45 -6.34 -4.88 -524.182853 2 1 +2.2005 iter: 93 18:43:45 -6.70 -4.69 -524.182921 2 1 +2.2067 iter: 94 18:44:47 -7.12 -4.67 -524.182951 2 1 +2.2115 iter: 95 18:45:49 -6.55 -4.68 -524.182909 2 1 +2.1976 iter: 96 18:46:51 -6.73 -4.49 -524.182732 2 1 +2.1969 iter: 97 18:47:53 -6.61 -4.80 -524.182596 2 1 +2.1890 iter: 98 18:48:54 -6.62 -4.86 -524.182652 2 1 +2.1866 iter: 99 18:49:56 -6.50 -4.83 -524.181973 2 1 +2.1752 iter: 100 18:50:57 -6.58 -4.65 -524.181939 2 1 +2.1698 iter: 101 18:51:58 -7.07 -4.81 -524.182008 2 1 +2.1718 iter: 102 18:53:00 -7.28 -4.69 -524.182197 2 1 +2.1779 iter: 103 18:54:01 -7.30 -4.53 -524.182577 2 1 +2.1832 iter: 104 18:55:02 -6.77 -4.70 -524.182258 2 1 +2.1757 iter: 105 18:56:03 -7.08 -4.77 -524.182197 2 1 +2.1734 iter: 106 18:57:05 -7.19 -4.82 -524.182117 2 1 +2.1710 iter: 107 18:58:06 -7.34 -4.85 -524.182448 2 1 +2.1748 iter: 108 18:59:07 -6.94 -4.84 -524.183032 2 1 +2.1873 iter: 109 19:00:08 -7.09 -4.93 -524.182669 2 1 +2.1817 iter: 110 19:01:09 -7.62 -4.83 -524.182413 2 1 +2.1805 Converged after 110 iterations. Dipole moment: (-56.402202, -63.730741, -0.464130) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.145907) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001122) 1 O ( 0.000000, 0.000000, 0.018011) 2 O ( 0.000000, 0.000000, -0.004432) 3 O ( 0.000000, 0.000000, -0.004430) 4 O ( 0.000000, 0.000000, 0.013761) 5 O ( 0.000000, 0.000000, -0.006958) 6 O ( 0.000000, 0.000000, 0.001026) 7 O ( 0.000000, 0.000000, 0.001011) 8 O ( 0.000000, 0.000000, 0.016463) 9 O ( 0.000000, 0.000000, 0.019029) 10 O ( 0.000000, 0.000000, -0.001409) 11 O ( 0.000000, 0.000000, -0.001313) 12 O ( 0.000000, 0.000000, -0.193178) 13 O ( 0.000000, 0.000000, -0.011331) 14 O ( 0.000000, 0.000000, 0.003877) 15 O ( 0.000000, 0.000000, 0.019316) 16 O ( 0.000000, 0.000000, 0.000376) 17 O ( 0.000000, 0.000000, 0.000360) 18 O ( 0.000000, 0.000000, -0.002550) 19 O ( 0.000000, 0.000000, -0.008313) 20 O ( 0.000000, 0.000000, 0.002534) 21 O ( 0.000000, 0.000000, 0.002613) 22 O ( 0.000000, 0.000000, 0.019516) 23 O ( 0.000000, 0.000000, -0.010928) 24 O ( 0.000000, 0.000000, -0.004343) 25 O ( 0.000000, 0.000000, -0.004098) 26 O ( 0.000000, 0.000000, -0.178765) 27 O ( 0.000000, 0.000000, 0.002271) 28 O ( 0.000000, 0.000000, 0.001889) 29 O ( 0.000000, 0.000000, 0.002636) 30 O ( 0.000000, 0.000000, 0.017081) 31 O ( 0.000000, 0.000000, -0.003078) 32 O ( 0.000000, 0.000000, -0.003091) 33 O ( 0.000000, 0.000000, 0.038550) 34 O ( 0.000000, 0.000000, 0.003424) 35 O ( 0.000000, 0.000000, -0.000573) 36 O ( 0.000000, 0.000000, -0.000639) 37 O ( 0.000000, 0.000000, 0.031769) 38 O ( 0.000000, 0.000000, 0.021141) 39 O ( 0.000000, 0.000000, 0.011050) 40 O ( 0.000000, 0.000000, 0.011685) 41 O ( 0.000000, 0.000000, 0.127063) 42 O ( 0.000000, 0.000000, 0.010970) 43 O ( 0.000000, 0.000000, 0.010913) 44 O ( 0.000000, 0.000000, 0.129288) 45 O ( 0.000000, 0.000000, 0.085569) 46 O ( 0.000000, 0.000000, 0.095701) 47 Ru ( 0.000000, 0.000000, -0.133150) 48 Ru ( 0.000000, 0.000000, 0.487078) 49 Ru ( 0.000000, 0.000000, -0.115446) 50 Ru ( 0.000000, 0.000000, -0.016612) 51 Ru ( 0.000000, 0.000000, 0.095149) 52 Ru ( 0.000000, 0.000000, -0.093636) 53 Ru ( 0.000000, 0.000000, 0.030820) 54 Ru ( 0.000000, 0.000000, -0.910355) 55 Ru ( 0.000000, 0.000000, 0.001408) 56 Ru ( 0.000000, 0.000000, 0.145566) 57 Ru ( 0.000000, 0.000000, 0.038313) 58 Ru ( 0.000000, 0.000000, 0.005287) 59 Ru ( 0.000000, 0.000000, 0.089789) 60 Ru ( 0.000000, 0.000000, -0.178259) 61 Ru ( 0.000000, 0.000000, 0.010143) 62 Ru ( 0.000000, 0.000000, 0.028411) 63 Ru ( 0.000000, 0.000000, 0.575808) 64 Ru ( 0.000000, 0.000000, -0.098679) 65 Ru ( 0.000000, 0.000000, 0.013543) 66 Ru ( 0.000000, 0.000000, -0.142913) 67 Ru ( 0.000000, 0.000000, 0.037310) 68 O ( 0.000000, 0.000000, 0.021830) 69 O ( 0.000000, 0.000000, -0.002875) 70 O ( 0.000000, 0.000000, 0.018781) 71 O ( 0.000000, 0.000000, -0.011746) 72 Ni ( 0.000000, 0.000000, 0.509762) 73 Ni ( 0.000000, 0.000000, 0.396697) 74 Ni ( 0.000000, 0.000000, 0.936275) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +388.540789 Potential: -546.899346 External: +0.000000 XC: -390.077283 Entropy (-ST): -1.660405 Local: +25.083629 -------------------------- Free energy: -525.012616 Extrapolated: -524.182413 Dipole-layer corrected work functions: 5.663396, 7.071528 eV Spin contamination: 2.613448 electrons Fermi level: -6.36746 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48335 0.25371 -6.41107 0.20244 0 344 -6.47964 0.25144 -6.34907 0.15138 0 345 -6.44201 0.22607 -6.31596 0.12467 0 346 -6.41032 0.20185 -6.28344 0.10050 1 343 -6.51763 0.27261 -6.35594 0.15708 1 344 -6.44685 0.22956 -6.34277 0.14619 1 345 -6.40962 0.20129 -6.30922 0.11946 1 346 -6.33895 0.14306 -6.28585 0.10220 No gap Forces in eV/Ang: 0 O -0.00013 0.01020 -0.36929 1 O 0.00004 0.08318 0.58877 2 O -0.47565 -0.01127 -0.66458 3 O 0.47575 -0.01127 -0.66412 4 O -0.00106 0.18454 -0.08953 5 O 0.00016 0.07718 0.35828 6 O -0.02761 0.04766 -0.10346 7 O 0.02625 0.04467 -0.10904 8 O 0.00178 -0.12526 -0.07559 9 O -0.00485 0.16408 0.07677 10 O -0.01649 0.00698 -0.01317 11 O 0.01515 0.00669 -0.01282 12 O -0.00304 0.05944 0.10058 13 O -0.06360 -0.00018 -0.06219 14 O -0.00012 -0.01008 -0.38551 15 O 0.00224 0.01647 0.31059 16 O -0.43369 0.00609 -0.66548 17 O 0.43391 0.00585 -0.66531 18 O -0.00239 0.00102 -0.01374 19 O -0.00283 -0.09113 0.38278 20 O -0.01407 -0.09138 -0.13988 21 O 0.01097 -0.09119 -0.14659 22 O -0.00113 0.11445 -0.05293 23 O 0.00112 0.00737 -0.06791 24 O -0.03755 -0.00532 -0.01799 25 O 0.03481 -0.00699 -0.02293 26 O 0.00719 -0.01237 0.09540 27 O -0.01843 -0.02910 0.00310 28 O 0.02342 -0.02141 0.00005 29 O 0.00013 -0.00192 -0.35850 30 O 0.00148 -0.10406 0.49772 31 O -0.48589 0.00645 -0.67128 32 O 0.48581 0.00658 -0.67127 33 O 0.00208 -0.11134 -0.00708 34 O -0.00434 -0.00606 0.34555 35 O 0.07922 0.01855 -0.11040 36 O -0.08028 0.02000 -0.11369 37 O 0.01558 0.00294 -0.09541 38 O 0.00065 -0.18547 0.13360 39 O -0.02743 0.00351 -0.00649 40 O 0.02513 0.00345 -0.00991 41 O -0.00202 -0.03179 -0.02156 42 O -0.05322 0.00921 0.00027 43 O 0.04797 0.00274 -0.00019 44 O 0.00024 0.00518 1.42299 45 O 0.00018 -0.05925 1.51914 46 O 0.00020 0.04527 1.47299 47 Ru -0.00013 -0.00267 1.65228 48 Ru -0.00086 -0.00224 -2.46103 49 Ru -0.00082 -0.10485 0.80585 50 Ru 0.00227 -0.00971 -0.28929 51 Ru -0.00081 -0.02532 0.01090 52 Ru -0.00090 -0.04787 -0.00055 53 Ru -0.00522 -0.02284 -0.01244 54 Ru 0.00144 0.02163 0.06830 55 Ru 0.00001 -0.00074 1.68161 56 Ru -0.00164 0.03048 -2.37296 57 Ru -0.00785 -0.00919 0.37937 58 Ru 0.00153 0.05153 -0.33156 59 Ru 0.00031 0.00575 -0.00300 60 Ru 0.00029 0.06966 0.00463 61 Ru 0.00378 0.02834 0.00969 62 Ru -0.00006 0.00275 1.65529 63 Ru -0.00013 -0.01748 -2.56434 64 Ru -0.00457 0.08497 0.58214 65 Ru -0.00007 -0.03396 -0.22599 66 Ru -0.00191 -0.00996 0.00176 67 Ru 0.00184 -0.03038 -0.02378 68 O -0.00815 -0.02670 -0.02456 69 O -0.00458 -0.01263 0.03105 70 O -0.00655 0.01666 -0.01731 71 O 0.06191 0.00433 -0.06493 72 Ni -0.00331 -0.00142 0.03246 73 Ni 0.00244 -0.00650 -0.01077 74 Ni -0.00085 -0.00100 0.05843 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.196934 0.038107 20.151045 ( 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 -0.002137 0.016037 23.359516 ( 0.0000, 0.0000, 0.0000) 9 O 3.195450 0.112358 22.777600 ( 0.0000, 0.0000, 0.0000) 10 O 1.241183 1.544923 21.415061 ( 0.0000, 0.0000, 0.0000) 11 O 5.151708 1.544590 21.414571 ( 0.0000, 0.0000, 0.0000) 12 O -0.001473 0.094152 25.802582 ( 0.0000, 0.0000, 0.0000) 13 O 4.416994 1.592137 24.642971 ( 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 3.193602 3.109855 20.171904 ( 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 -0.002757 3.085399 23.339550 ( 0.0000, 0.0000, 0.0000) 23 O 3.196291 3.112940 22.644838 ( 0.0000, 0.0000, 0.0000) 24 O 1.245364 4.665730 21.397781 ( 0.0000, 0.0000, 0.0000) 25 O 5.143499 4.663646 21.392717 ( 0.0000, 0.0000, 0.0000) 26 O -0.007137 3.045757 25.815607 ( 0.0000, 0.0000, 0.0000) 27 O 4.420512 4.641925 24.553657 ( 0.0000, 0.0000, 0.0000) 28 O 1.965750 4.645821 24.547417 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194694 6.172659 20.119397 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.013730 6.191361 23.297111 ( 0.0000, 0.0000, 0.0000) 38 O 3.195759 6.169795 22.671528 ( 0.0000, 0.0000, 0.0000) 39 O 1.230815 7.771688 21.405305 ( 0.0000, 0.0000, 0.0000) 40 O 5.162277 7.773994 21.403166 ( 0.0000, 0.0000, 0.0000) 41 O -0.007458 6.196902 25.700852 ( 0.0000, 0.0000, 0.0000) 42 O 4.416494 7.712010 24.552009 ( 0.0000, 0.0000, 0.0000) 43 O 1.970087 7.710033 24.552751 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001110 -0.018009 21.450740 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196050 1.533948 21.436981 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193625 -0.089767 24.716387 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003476 1.571350 24.743596 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002066 3.112466 21.434939 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195085 4.708949 21.423257 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193455 3.115445 24.877625 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002107 6.236294 21.459307 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193129 6.174926 24.840975 ( 0.0000, 0.0000, 0.0000) 68 O 3.194155 6.154687 26.523588 ( 0.0000, 0.0000, 0.0000) 69 O 3.186165 3.176491 26.556990 ( 0.0000, 0.0000, 0.0000) 70 O 3.193243 0.063870 26.403158 ( 0.0000, 0.0000, 0.0000) 71 O 1.970519 1.591392 24.640780 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004392 7.717329 24.571503 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004296 4.674214 24.570063 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196777 7.764706 21.420409 ( 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 19:03:36 -2.66 +inf -524.388337 3 1 +2.0139 iter: 2 19:04:37 -2.34 -2.49 -541.517422 2 1 +2.0128 iter: 3 19:05:38 -2.44 -1.46 -524.167348 3 1 +2.1831 iter: 4 19:06:40 -3.09 -2.79 -524.218727 3 1 +2.0748 iter: 5 19:07:41 -3.66 -2.87 -524.211573 3 1 +2.1442 iter: 6 19:08:42 -4.01 -3.11 -524.203265 3 1 +2.1801 iter: 7 19:09:43 -4.31 -3.29 -524.195336 3 1 +2.2173 iter: 8 19:10:44 -4.76 -3.48 -524.195733 2 1 +2.2328 iter: 9 19:11:45 -4.85 -3.42 -524.205126 3 1 +2.2368 iter: 10 19:12:47 -5.32 -3.22 -524.201367 2 1 +2.2503 iter: 11 19:13:48 -5.62 -3.30 -524.199984 2 1 +2.2691 iter: 12 19:14:50 -5.77 -3.36 -524.198027 2 1 +2.2863 iter: 13 19:15:51 -5.47 -3.49 -524.195338 3 1 +2.2798 iter: 14 19:16:53 -5.32 -3.40 -524.200280 3 1 +2.2752 iter: 15 19:17:55 -5.33 -3.49 -524.196426 3 1 +2.2738 iter: 16 19:18:57 -5.31 -3.92 -524.197661 2 1 +2.2826 iter: 17 19:19:58 -5.50 -3.87 -524.199215 2 1 +2.2830 iter: 18 19:21:00 -6.26 -4.02 -524.198610 2 1 +2.2885 iter: 19 19:22:02 -6.55 -4.07 -524.198928 2 1 +2.2880 iter: 20 19:23:04 -6.90 -4.18 -524.199185 2 1 +2.2905 iter: 21 19:24:06 -7.01 -4.21 -524.199326 2 1 +2.2932 iter: 22 19:25:07 -7.04 -4.27 -524.199864 2 1 +2.2975 iter: 23 19:26:08 -7.15 -4.32 -524.199614 2 1 +2.2993 iter: 24 19:27:10 -6.68 -4.23 -524.200643 2 1 +2.3069 iter: 25 19:28:11 -6.55 -4.49 -524.200816 2 1 +2.3148 iter: 26 19:29:13 -6.52 -4.23 -524.201362 2 1 +2.3199 iter: 27 19:30:14 -6.82 -4.48 -524.201465 2 1 +2.3231 iter: 28 19:31:16 -7.11 -4.43 -524.201545 2 1 +2.3251 iter: 29 19:32:18 -7.29 -4.40 -524.201732 2 1 +2.3277 iter: 30 19:33:19 -7.33 -4.44 -524.201715 2 1 +2.3283 iter: 31 19:34:20 -7.33 -4.46 -524.201927 2 1 +2.3304 iter: 32 19:35:21 -7.60 -4.54 -524.201977 2 1 +2.3308 Converged after 32 iterations. Dipole moment: (-56.455584, -64.236552, -0.465320) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.310692) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000425) 1 O ( 0.000000, 0.000000, 0.020454) 2 O ( 0.000000, 0.000000, -0.005986) 3 O ( 0.000000, 0.000000, -0.005983) 4 O ( 0.000000, 0.000000, 0.013647) 5 O ( 0.000000, 0.000000, -0.006987) 6 O ( 0.000000, 0.000000, 0.001083) 7 O ( 0.000000, 0.000000, 0.001070) 8 O ( 0.000000, 0.000000, 0.017208) 9 O ( 0.000000, 0.000000, 0.020065) 10 O ( 0.000000, 0.000000, -0.001510) 11 O ( 0.000000, 0.000000, -0.001430) 12 O ( 0.000000, 0.000000, -0.194786) 13 O ( 0.000000, 0.000000, -0.012176) 14 O ( 0.000000, 0.000000, 0.004031) 15 O ( 0.000000, 0.000000, 0.022330) 16 O ( 0.000000, 0.000000, -0.001305) 17 O ( 0.000000, 0.000000, -0.001319) 18 O ( 0.000000, 0.000000, -0.002338) 19 O ( 0.000000, 0.000000, -0.008192) 20 O ( 0.000000, 0.000000, 0.002305) 21 O ( 0.000000, 0.000000, 0.002378) 22 O ( 0.000000, 0.000000, 0.019845) 23 O ( 0.000000, 0.000000, -0.012171) 24 O ( 0.000000, 0.000000, -0.004352) 25 O ( 0.000000, 0.000000, -0.004150) 26 O ( 0.000000, 0.000000, -0.181772) 27 O ( 0.000000, 0.000000, 0.002603) 28 O ( 0.000000, 0.000000, 0.002217) 29 O ( 0.000000, 0.000000, 0.002450) 30 O ( 0.000000, 0.000000, 0.020176) 31 O ( 0.000000, 0.000000, -0.004965) 32 O ( 0.000000, 0.000000, -0.004978) 33 O ( 0.000000, 0.000000, 0.037007) 34 O ( 0.000000, 0.000000, 0.003844) 35 O ( 0.000000, 0.000000, -0.000630) 36 O ( 0.000000, 0.000000, -0.000695) 37 O ( 0.000000, 0.000000, 0.032125) 38 O ( 0.000000, 0.000000, 0.021538) 39 O ( 0.000000, 0.000000, 0.011626) 40 O ( 0.000000, 0.000000, 0.012197) 41 O ( 0.000000, 0.000000, 0.134055) 42 O ( 0.000000, 0.000000, 0.011220) 43 O ( 0.000000, 0.000000, 0.011167) 44 O ( 0.000000, 0.000000, 0.137613) 45 O ( 0.000000, 0.000000, 0.104999) 46 O ( 0.000000, 0.000000, 0.116868) 47 Ru ( 0.000000, 0.000000, -0.163237) 48 Ru ( 0.000000, 0.000000, 0.515965) 49 Ru ( 0.000000, 0.000000, -0.122902) 50 Ru ( 0.000000, 0.000000, -0.009997) 51 Ru ( 0.000000, 0.000000, 0.092543) 52 Ru ( 0.000000, 0.000000, -0.097492) 53 Ru ( 0.000000, 0.000000, 0.027434) 54 Ru ( 0.000000, 0.000000, -0.928812) 55 Ru ( 0.000000, 0.000000, -0.018293) 56 Ru ( 0.000000, 0.000000, 0.291225) 57 Ru ( 0.000000, 0.000000, 0.027927) 58 Ru ( 0.000000, 0.000000, 0.010065) 59 Ru ( 0.000000, 0.000000, 0.086720) 60 Ru ( 0.000000, 0.000000, -0.186912) 61 Ru ( 0.000000, 0.000000, 0.008806) 62 Ru ( 0.000000, 0.000000, -0.002481) 63 Ru ( 0.000000, 0.000000, 0.618470) 64 Ru ( 0.000000, 0.000000, -0.107313) 65 Ru ( 0.000000, 0.000000, 0.019575) 66 Ru ( 0.000000, 0.000000, -0.144428) 67 Ru ( 0.000000, 0.000000, 0.035955) 68 O ( 0.000000, 0.000000, 0.020992) 69 O ( 0.000000, 0.000000, -0.002853) 70 O ( 0.000000, 0.000000, 0.016930) 71 O ( 0.000000, 0.000000, -0.012644) 72 Ni ( 0.000000, 0.000000, 0.524277) 73 Ni ( 0.000000, 0.000000, 0.406089) 74 Ni ( 0.000000, 0.000000, 0.961802) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +390.621877 Potential: -548.612652 External: +0.000000 XC: -390.463966 Entropy (-ST): -1.646520 Local: +25.076025 -------------------------- Free energy: -525.025237 Extrapolated: -524.201977 Dipole-layer corrected work functions: 5.658682, 7.070422 eV Spin contamination: 2.748363 electrons Fermi level: -6.36455 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48259 0.25501 -6.40718 0.20166 0 344 -6.47841 0.25247 -6.34603 0.15128 0 345 -6.44664 0.23147 -6.31533 0.12646 0 346 -6.40928 0.20333 -6.26628 0.09078 1 343 -6.52454 0.27733 -6.35216 0.15635 1 344 -6.44414 0.22970 -6.34183 0.14781 1 345 -6.40307 0.19837 -6.30123 0.11559 1 346 -6.34128 0.14736 -6.26446 0.08959 No gap Forces in eV/Ang: 0 O -0.00012 0.01143 -0.36805 1 O 0.00005 0.08200 0.56316 2 O -0.47149 -0.01126 -0.66652 3 O 0.47162 -0.01124 -0.66607 4 O -0.00183 0.01867 -0.02682 5 O 0.00012 0.07715 0.35887 6 O -0.02292 0.05627 -0.11713 7 O 0.02147 0.05327 -0.12297 8 O 0.00024 -0.05880 0.06494 9 O 0.00149 0.03339 0.03305 10 O -0.02522 -0.00435 -0.00066 11 O 0.02435 -0.00424 0.00084 12 O -0.00413 0.08391 0.07079 13 O 0.05890 0.02533 -0.04171 14 O -0.00014 -0.01032 -0.38732 15 O 0.00234 0.01472 0.30485 16 O -0.44196 0.00608 -0.66821 17 O 0.44219 0.00583 -0.66802 18 O -0.00029 0.00545 -0.00965 19 O -0.00252 -0.09490 0.37380 20 O -0.01293 -0.09429 -0.14575 21 O 0.00988 -0.09389 -0.15257 22 O -0.00611 0.01690 0.03560 23 O -0.00266 0.01087 -0.10097 24 O -0.00018 0.00239 -0.02163 25 O -0.00117 0.00318 -0.03050 26 O -0.00315 -0.02272 0.06580 27 O 0.02598 -0.03232 0.00577 28 O -0.02930 -0.02713 -0.00141 29 O 0.00012 -0.00324 -0.35856 30 O 0.00143 -0.09358 0.50088 31 O -0.48396 0.00589 -0.67316 32 O 0.48389 0.00602 -0.67316 33 O 0.00055 -0.01065 0.00159 34 O -0.00424 -0.00497 0.33782 35 O 0.07977 0.01641 -0.10289 36 O -0.08075 0.01774 -0.10611 37 O 0.01869 -0.00292 0.03226 38 O 0.00114 -0.05718 0.10909 39 O 0.06160 -0.01571 -0.01086 40 O -0.06709 -0.01658 -0.01174 41 O -0.00039 -0.02570 -0.01013 42 O 0.02760 -0.01919 -0.01195 43 O -0.03066 -0.01695 -0.01472 44 O 0.00025 0.00323 1.44563 45 O 0.00018 -0.04198 1.52962 46 O 0.00020 0.03354 1.47954 47 Ru -0.00012 -0.00276 1.65076 48 Ru -0.00091 0.00660 -2.46025 49 Ru -0.00084 -0.07311 0.77563 50 Ru 0.00240 -0.01107 -0.28785 51 Ru -0.00023 0.02083 -0.02450 52 Ru -0.00125 0.16177 -0.00471 53 Ru -0.00412 0.04707 -0.00568 54 Ru 0.00071 0.00115 0.03104 55 Ru 0.00000 0.00143 1.68282 56 Ru -0.00163 0.01891 -2.40379 57 Ru -0.00817 -0.00678 0.40312 58 Ru 0.00158 0.05405 -0.33279 59 Ru -0.00118 -0.00740 -0.02234 60 Ru -0.00196 -0.17209 0.01089 61 Ru -0.00043 -0.05594 -0.00478 62 Ru -0.00005 0.00116 1.65735 63 Ru -0.00013 -0.02138 -2.57025 64 Ru -0.00450 0.05271 0.56044 65 Ru -0.00004 -0.03388 -0.23230 66 Ru -0.00070 0.00152 -0.07505 67 Ru -0.00069 0.00307 0.01742 68 O -0.00852 -0.01805 -0.02476 69 O -0.00508 -0.01316 0.05307 70 O -0.00563 0.01314 0.01581 71 O -0.05402 0.03365 -0.04454 72 Ni -0.00105 -0.01999 0.00049 73 Ni 0.00226 0.00924 -0.01403 74 Ni -0.00115 0.00706 0.02889 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.196892 0.040929 20.149643 ( 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 -0.002119 0.013448 23.359337 ( 0.0000, 0.0000, 0.0000) 9 O 3.195395 0.115309 22.779136 ( 0.0000, 0.0000, 0.0000) 10 O 1.240610 1.544972 21.414882 ( 0.0000, 0.0000, 0.0000) 11 O 5.152250 1.544637 21.414418 ( 0.0000, 0.0000, 0.0000) 12 O -0.001570 0.096216 25.804925 ( 0.0000, 0.0000, 0.0000) 13 O 4.416932 1.592441 24.641473 ( 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 3.193566 3.109888 20.171629 ( 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 -0.002865 3.087238 23.339311 ( 0.0000, 0.0000, 0.0000) 23 O 3.196265 3.113162 22.642673 ( 0.0000, 0.0000, 0.0000) 24 O 1.244843 4.665685 21.397246 ( 0.0000, 0.0000, 0.0000) 25 O 5.143974 4.663589 21.391989 ( 0.0000, 0.0000, 0.0000) 26 O -0.007089 3.045166 25.817774 ( 0.0000, 0.0000, 0.0000) 27 O 4.420572 4.641077 24.553761 ( 0.0000, 0.0000, 0.0000) 28 O 1.965725 4.645154 24.547387 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194723 6.170829 20.119386 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.013253 6.191366 23.296022 ( 0.0000, 0.0000, 0.0000) 38 O 3.195799 6.166204 22.674961 ( 0.0000, 0.0000, 0.0000) 39 O 1.231209 7.771531 21.405103 ( 0.0000, 0.0000, 0.0000) 40 O 5.161778 7.773823 21.402902 ( 0.0000, 0.0000, 0.0000) 41 O -0.007490 6.196099 25.700423 ( 0.0000, 0.0000, 0.0000) 42 O 4.416110 7.711887 24.551864 ( 0.0000, 0.0000, 0.0000) 43 O 1.970373 7.709848 24.552555 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001127 -0.018159 21.450544 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196020 1.535276 21.436731 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193491 -0.089427 24.716407 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003447 1.571692 24.745120 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002079 3.112462 21.434600 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195062 4.707860 21.423360 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193499 3.115221 24.878437 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002149 6.236209 21.458407 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193140 6.174437 24.840682 ( 0.0000, 0.0000, 0.0000) 68 O 3.193917 6.154066 26.523074 ( 0.0000, 0.0000, 0.0000) 69 O 3.186026 3.176098 26.557516 ( 0.0000, 0.0000, 0.0000) 70 O 3.193071 0.064246 26.402882 ( 0.0000, 0.0000, 0.0000) 71 O 1.970636 1.591884 24.639204 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004456 7.717001 24.572000 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004230 4.674302 24.569753 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196748 7.764757 21.421678 ( 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 19:37:47 -3.65 +inf -524.251606 3 1 +2.2259 iter: 2 19:38:49 -3.02 -2.83 -527.704394 2 1 +2.4035 iter: 3 19:39:50 -3.09 -1.79 -524.204753 3 1 +2.3658 iter: 4 19:40:51 -3.67 -3.00 -524.209811 3 1 +2.3146 iter: 5 19:41:52 -4.16 -3.56 -524.210821 3 1 +2.3364 iter: 6 19:42:53 -4.55 -3.57 -524.207659 3 1 +2.3389 iter: 7 19:43:54 -5.00 -3.79 -524.207306 2 1 +2.3459 iter: 8 19:44:55 -5.49 -4.02 -524.206693 2 1 +2.3481 iter: 9 19:45:56 -5.95 -4.06 -524.206725 2 1 +2.3545 iter: 10 19:46:58 -6.16 -3.99 -524.207915 2 1 +2.3515 iter: 11 19:47:59 -6.41 -3.81 -524.207277 2 1 +2.3539 iter: 12 19:49:01 -6.40 -3.88 -524.207397 2 1 +2.3582 iter: 13 19:50:02 -6.33 -3.85 -524.207167 2 1 +2.3605 iter: 14 19:51:04 -6.35 -3.80 -524.207301 2 1 +2.3659 iter: 15 19:52:05 -5.77 -3.76 -524.205393 2 1 +2.3669 iter: 16 19:53:06 -5.80 -3.63 -524.207447 2 1 +2.3591 iter: 17 19:54:07 -6.35 -4.10 -524.207255 2 1 +2.3585 iter: 18 19:55:08 -6.58 -4.22 -524.206965 2 1 +2.3520 iter: 19 19:56:09 -6.55 -4.17 -524.207239 2 1 +2.3570 iter: 20 19:57:11 -6.47 -4.20 -524.207416 2 1 +2.3580 iter: 21 19:58:11 -6.85 -4.51 -524.208176 2 1 +2.3576 iter: 22 19:59:13 -7.17 -4.13 -524.207698 2 1 +2.3595 iter: 23 20:00:14 -7.58 -4.32 -524.207603 2 1 +2.3608 Converged after 23 iterations. Dipole moment: (-56.471166, -64.410362, -0.466153) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.348708) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000143) 1 O ( 0.000000, 0.000000, 0.020884) 2 O ( 0.000000, 0.000000, -0.006802) 3 O ( 0.000000, 0.000000, -0.006799) 4 O ( 0.000000, 0.000000, 0.013567) 5 O ( 0.000000, 0.000000, -0.006928) 6 O ( 0.000000, 0.000000, 0.001079) 7 O ( 0.000000, 0.000000, 0.001068) 8 O ( 0.000000, 0.000000, 0.017349) 9 O ( 0.000000, 0.000000, 0.020260) 10 O ( 0.000000, 0.000000, -0.001605) 11 O ( 0.000000, 0.000000, -0.001529) 12 O ( 0.000000, 0.000000, -0.196001) 13 O ( 0.000000, 0.000000, -0.012363) 14 O ( 0.000000, 0.000000, 0.003979) 15 O ( 0.000000, 0.000000, 0.023003) 16 O ( 0.000000, 0.000000, -0.002379) 17 O ( 0.000000, 0.000000, -0.002391) 18 O ( 0.000000, 0.000000, -0.002340) 19 O ( 0.000000, 0.000000, -0.008110) 20 O ( 0.000000, 0.000000, 0.002177) 21 O ( 0.000000, 0.000000, 0.002248) 22 O ( 0.000000, 0.000000, 0.019891) 23 O ( 0.000000, 0.000000, -0.012808) 24 O ( 0.000000, 0.000000, -0.004421) 25 O ( 0.000000, 0.000000, -0.004232) 26 O ( 0.000000, 0.000000, -0.183407) 27 O ( 0.000000, 0.000000, 0.002657) 28 O ( 0.000000, 0.000000, 0.002269) 29 O ( 0.000000, 0.000000, 0.002225) 30 O ( 0.000000, 0.000000, 0.021087) 31 O ( 0.000000, 0.000000, -0.005942) 32 O ( 0.000000, 0.000000, -0.005955) 33 O ( 0.000000, 0.000000, 0.036454) 34 O ( 0.000000, 0.000000, 0.004035) 35 O ( 0.000000, 0.000000, -0.000683) 36 O ( 0.000000, 0.000000, -0.000747) 37 O ( 0.000000, 0.000000, 0.032406) 38 O ( 0.000000, 0.000000, 0.021495) 39 O ( 0.000000, 0.000000, 0.011826) 40 O ( 0.000000, 0.000000, 0.012382) 41 O ( 0.000000, 0.000000, 0.136566) 42 O ( 0.000000, 0.000000, 0.011360) 43 O ( 0.000000, 0.000000, 0.011310) 44 O ( 0.000000, 0.000000, 0.139369) 45 O ( 0.000000, 0.000000, 0.112295) 46 O ( 0.000000, 0.000000, 0.124326) 47 Ru ( 0.000000, 0.000000, -0.173660) 48 Ru ( 0.000000, 0.000000, 0.522236) 49 Ru ( 0.000000, 0.000000, -0.125529) 50 Ru ( 0.000000, 0.000000, -0.006912) 51 Ru ( 0.000000, 0.000000, 0.091041) 52 Ru ( 0.000000, 0.000000, -0.099901) 53 Ru ( 0.000000, 0.000000, 0.026567) 54 Ru ( 0.000000, 0.000000, -0.937611) 55 Ru ( 0.000000, 0.000000, -0.031557) 56 Ru ( 0.000000, 0.000000, 0.353185) 57 Ru ( 0.000000, 0.000000, 0.021833) 58 Ru ( 0.000000, 0.000000, 0.012672) 59 Ru ( 0.000000, 0.000000, 0.085238) 60 Ru ( 0.000000, 0.000000, -0.190132) 61 Ru ( 0.000000, 0.000000, 0.008836) 62 Ru ( 0.000000, 0.000000, -0.021236) 63 Ru ( 0.000000, 0.000000, 0.627469) 64 Ru ( 0.000000, 0.000000, -0.111941) 65 Ru ( 0.000000, 0.000000, 0.021894) 66 Ru ( 0.000000, 0.000000, -0.146801) 67 Ru ( 0.000000, 0.000000, 0.035714) 68 O ( 0.000000, 0.000000, 0.020794) 69 O ( 0.000000, 0.000000, -0.002570) 70 O ( 0.000000, 0.000000, 0.016392) 71 O ( 0.000000, 0.000000, -0.012840) 72 Ni ( 0.000000, 0.000000, 0.532566) 73 Ni ( 0.000000, 0.000000, 0.412031) 74 Ni ( 0.000000, 0.000000, 0.971516) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +391.029282 Potential: -548.944567 External: +0.000000 XC: -390.545308 Entropy (-ST): -1.642504 Local: +25.074242 -------------------------- Free energy: -525.028855 Extrapolated: -524.207603 Dipole-layer corrected work functions: 5.656106, 7.070374 eV Spin contamination: 2.818721 electrons Fermi level: -6.36324 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48202 0.25545 -6.40540 0.20129 0 344 -6.47664 0.25219 -6.34368 0.15042 0 345 -6.44708 0.23271 -6.31622 0.12819 0 346 -6.40790 0.20327 -6.26499 0.09080 1 343 -6.52529 0.27829 -6.35102 0.15649 1 344 -6.44221 0.22926 -6.34097 0.14818 1 345 -6.39983 0.19683 -6.30016 0.11578 1 346 -6.34115 0.14834 -6.25859 0.08663 No gap Forces in eV/Ang: 0 O -0.00013 0.01168 -0.36703 1 O 0.00006 0.08171 0.54877 2 O -0.47061 -0.01095 -0.66587 3 O 0.47076 -0.01093 -0.66544 4 O -0.00334 0.03089 -0.02321 5 O 0.00008 0.07531 0.35816 6 O -0.02062 0.05817 -0.12364 7 O 0.01914 0.05520 -0.12964 8 O -0.00052 -0.08310 0.06501 9 O 0.00188 0.05615 0.03008 10 O -0.02645 -0.00086 0.00173 11 O 0.02508 -0.00070 0.00393 12 O -0.00372 0.09886 0.08323 13 O 0.05868 0.03218 -0.04434 14 O -0.00015 -0.01030 -0.38642 15 O 0.00236 0.01188 0.30880 16 O -0.44893 0.00604 -0.66808 17 O 0.44916 0.00578 -0.66789 18 O -0.00004 0.00429 -0.01775 19 O -0.00232 -0.09659 0.37105 20 O -0.01109 -0.09458 -0.14834 21 O 0.00802 -0.09414 -0.15513 22 O -0.00711 0.03170 0.03661 23 O -0.00440 0.01310 -0.13926 24 O 0.00083 -0.00001 -0.02913 25 O -0.00066 0.00169 -0.03890 26 O -0.00549 -0.03435 0.07293 27 O 0.02684 -0.04543 0.01461 28 O -0.02973 -0.03903 0.00824 29 O 0.00013 -0.00343 -0.35702 30 O 0.00140 -0.08758 0.50353 31 O -0.48354 0.00542 -0.67274 32 O 0.48348 0.00555 -0.67273 33 O -0.00011 -0.02668 0.01125 34 O -0.00386 -0.00275 0.33586 35 O 0.07822 0.01557 -0.09919 36 O -0.07921 0.01683 -0.10243 37 O 0.01978 -0.00678 0.01679 38 O 0.00304 -0.08568 0.12782 39 O 0.06465 -0.01290 -0.01436 40 O -0.06838 -0.01448 -0.01487 41 O -0.00044 -0.02499 -0.01374 42 O 0.03096 -0.01381 -0.00739 43 O -0.03330 -0.00939 -0.01011 44 O 0.00025 0.00312 1.45830 45 O 0.00018 -0.03401 1.53568 46 O 0.00020 0.02721 1.48560 47 Ru -0.00012 -0.00264 1.64961 48 Ru -0.00094 0.00512 -2.45129 49 Ru -0.00087 -0.06763 0.78044 50 Ru 0.00245 -0.01222 -0.28782 51 Ru -0.00057 0.01033 -0.00961 52 Ru -0.00097 0.11565 -0.00060 53 Ru -0.00122 0.03003 -0.01948 54 Ru 0.00006 -0.00213 0.01802 55 Ru 0.00000 0.00160 1.68291 56 Ru -0.00163 0.01520 -2.41030 57 Ru -0.00826 -0.00542 0.40160 58 Ru 0.00166 0.05287 -0.33353 59 Ru -0.00155 -0.00321 -0.00759 60 Ru -0.00199 -0.13017 0.01898 61 Ru -0.00061 -0.04406 0.00204 62 Ru -0.00005 0.00110 1.65742 63 Ru -0.00014 -0.01877 -2.56213 64 Ru -0.00446 0.04636 0.56871 65 Ru 0.00006 -0.03167 -0.23233 66 Ru -0.00095 0.00729 -0.05163 67 Ru -0.00119 0.01330 0.00389 68 O -0.01080 -0.01707 -0.01350 69 O -0.00624 -0.01947 0.05352 70 O -0.00637 0.01690 0.01971 71 O -0.05551 0.04131 -0.04694 72 Ni -0.00052 -0.02923 -0.00408 73 Ni 0.00152 0.01012 -0.00873 74 Ni -0.00132 0.00129 0.02391 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.196609 0.051398 20.144909 ( 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 -0.002113 0.002125 23.359887 ( 0.0000, 0.0000, 0.0000) 9 O 3.195272 0.127299 22.784518 ( 0.0000, 0.0000, 0.0000) 10 O 1.238202 1.545318 21.414467 ( 0.0000, 0.0000, 0.0000) 11 O 5.154505 1.544982 21.414167 ( 0.0000, 0.0000, 0.0000) 12 O -0.001928 0.105576 25.814750 ( 0.0000, 0.0000, 0.0000) 13 O 4.417746 1.594380 24.635632 ( 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 3.193460 3.109989 20.169969 ( 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 -0.003405 3.094660 23.339229 ( 0.0000, 0.0000, 0.0000) 23 O 3.196001 3.114236 22.631002 ( 0.0000, 0.0000, 0.0000) 24 O 1.243214 4.665400 21.394561 ( 0.0000, 0.0000, 0.0000) 25 O 5.145551 4.663344 21.388450 ( 0.0000, 0.0000, 0.0000) 26 O -0.007163 3.041940 25.826533 ( 0.0000, 0.0000, 0.0000) 27 O 4.421275 4.636757 24.554859 ( 0.0000, 0.0000, 0.0000) 28 O 1.965111 4.641611 24.547981 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194773 6.163424 20.120116 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.011282 6.191046 23.291817 ( 0.0000, 0.0000, 0.0000) 38 O 3.196097 6.151276 22.689514 ( 0.0000, 0.0000, 0.0000) 39 O 1.233785 7.770954 21.403998 ( 0.0000, 0.0000, 0.0000) 40 O 5.158895 7.773134 21.401607 ( 0.0000, 0.0000, 0.0000) 41 O -0.007607 6.193074 25.698575 ( 0.0000, 0.0000, 0.0000) 42 O 4.415583 7.711556 24.551525 ( 0.0000, 0.0000, 0.0000) 43 O 1.970586 7.709516 24.552006 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001213 -0.019091 21.450583 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195922 1.538945 21.436094 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193198 -0.088764 24.715407 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003389 1.572595 24.749710 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002171 3.112636 21.434206 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194951 4.704498 21.424464 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193622 3.114438 24.881700 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002317 6.236398 21.455928 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193126 6.173627 24.838969 ( 0.0000, 0.0000, 0.0000) 68 O 3.192818 6.151792 26.521843 ( 0.0000, 0.0000, 0.0000) 69 O 3.185396 3.174105 26.560044 ( 0.0000, 0.0000, 0.0000) 70 O 3.192356 0.065976 26.402485 ( 0.0000, 0.0000, 0.0000) 71 O 1.969963 1.594644 24.633076 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004646 7.714879 24.573303 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004032 4.674829 24.568900 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196620 7.764605 21.425979 ( 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 20:02:38 -2.44 +inf -525.459656 3 1 +2.5182 iter: 2 20:03:40 -1.34 -2.03 -656.124733 37 1 +1.1180 iter: 3 20:04:41 -1.56 -1.13 -525.998555 36 1 +1.7723 iter: 4 20:05:42 -2.14 -2.02 -524.335042 4 1 +2.3497 iter: 5 20:06:43 -2.71 -2.52 -524.466593 4 1 +2.2482 iter: 6 20:07:44 -3.22 -2.45 -524.378277 3 1 +2.3439 iter: 7 20:08:45 -3.08 -2.55 -524.269444 3 1 +2.4024 iter: 8 20:09:46 -3.57 -2.60 -524.235060 3 1 +2.3373 iter: 9 20:10:47 -3.92 -3.01 -524.242155 2 1 +2.3169 iter: 10 20:11:48 -4.13 -2.94 -524.227523 3 1 +2.3090 iter: 11 20:12:50 -4.47 -3.23 -524.224081 3 1 +2.3373 iter: 12 20:13:51 -4.82 -3.00 -524.217304 3 1 +2.3572 iter: 13 20:14:52 -5.10 -3.41 -524.218748 3 1 +2.3446 iter: 14 20:15:53 -5.20 -3.33 -524.219516 3 1 +2.3570 iter: 15 20:16:54 -5.16 -3.33 -524.219367 2 1 +2.3487 iter: 16 20:17:55 -5.63 -3.34 -524.214824 2 1 +2.3577 iter: 17 20:18:57 -5.41 -3.44 -524.219549 2 1 +2.3454 iter: 18 20:19:58 -5.31 -3.43 -524.215872 3 1 +2.3489 iter: 19 20:20:59 -5.12 -3.52 -524.217980 2 1 +2.3638 iter: 20 20:22:00 -5.51 -3.47 -524.216109 3 1 +2.3532 iter: 21 20:23:01 -5.12 -3.47 -524.215196 2 1 +2.3434 iter: 22 20:24:02 -5.21 -3.90 -524.215679 2 1 +2.3433 iter: 23 20:25:03 -5.40 -4.01 -524.214718 2 1 +2.3551 iter: 24 20:26:04 -5.73 -3.50 -524.216416 2 1 +2.3474 iter: 25 20:27:05 -6.35 -3.95 -524.216458 2 1 +2.3474 iter: 26 20:28:06 -6.37 -3.89 -524.215120 2 1 +2.3431 iter: 27 20:29:07 -6.19 -3.98 -524.215853 2 1 +2.3460 iter: 28 20:30:08 -6.50 -4.08 -524.215748 2 1 +2.3465 iter: 29 20:31:09 -6.83 -4.08 -524.215893 2 1 +2.3460 iter: 30 20:32:11 -6.18 -4.11 -524.215426 2 1 +2.3546 iter: 31 20:33:13 -6.40 -3.88 -524.216180 2 1 +2.3516 iter: 32 20:34:13 -6.61 -4.15 -524.215715 2 1 +2.3548 iter: 33 20:35:15 -6.30 -4.31 -524.215759 2 1 +2.3506 iter: 34 20:36:16 -6.45 -4.10 -524.216457 2 1 +2.3522 iter: 35 20:37:17 -6.93 -4.28 -524.215998 2 1 +2.3502 iter: 36 20:38:18 -6.31 -4.08 -524.217194 2 1 +2.3492 iter: 37 20:39:19 -6.29 -3.95 -524.216171 2 1 +2.3571 iter: 38 20:40:20 -6.74 -4.38 -524.216302 2 1 +2.3574 iter: 39 20:41:21 -7.12 -4.54 -524.216346 2 1 +2.3606 iter: 40 20:42:22 -7.02 -4.48 -524.216541 2 1 +2.3619 iter: 41 20:43:23 -7.09 -4.37 -524.216215 2 1 +2.3604 iter: 42 20:44:24 -7.02 -4.51 -524.216401 2 1 +2.3568 iter: 43 20:45:25 -7.12 -4.40 -524.216017 2 1 +2.3566 iter: 44 20:46:26 -6.91 -4.33 -524.216458 2 1 +2.3574 iter: 45 20:47:27 -6.61 -4.57 -524.216575 2 1 +2.3603 iter: 46 20:48:28 -6.74 -4.52 -524.216222 2 1 +2.3567 iter: 47 20:49:30 -7.20 -4.47 -524.216352 2 1 +2.3561 iter: 48 20:50:31 -7.16 -4.58 -524.216202 2 1 +2.3550 iter: 49 20:51:32 -7.42 -4.50 -524.216561 2 1 +2.3530 Converged after 49 iterations. Dipole moment: (-56.508676, -64.851776, -0.466055) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.347930) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000042) 1 O ( 0.000000, 0.000000, 0.020952) 2 O ( 0.000000, 0.000000, -0.007659) 3 O ( 0.000000, 0.000000, -0.007653) 4 O ( 0.000000, 0.000000, 0.013840) 5 O ( 0.000000, 0.000000, -0.006930) 6 O ( 0.000000, 0.000000, 0.001183) 7 O ( 0.000000, 0.000000, 0.001180) 8 O ( 0.000000, 0.000000, 0.018405) 9 O ( 0.000000, 0.000000, 0.020837) 10 O ( 0.000000, 0.000000, -0.001833) 11 O ( 0.000000, 0.000000, -0.001779) 12 O ( 0.000000, 0.000000, -0.198149) 13 O ( 0.000000, 0.000000, -0.012628) 14 O ( 0.000000, 0.000000, 0.003821) 15 O ( 0.000000, 0.000000, 0.023547) 16 O ( 0.000000, 0.000000, -0.003904) 17 O ( 0.000000, 0.000000, -0.003913) 18 O ( 0.000000, 0.000000, -0.002491) 19 O ( 0.000000, 0.000000, -0.008240) 20 O ( 0.000000, 0.000000, 0.001996) 21 O ( 0.000000, 0.000000, 0.002065) 22 O ( 0.000000, 0.000000, 0.020493) 23 O ( 0.000000, 0.000000, -0.014018) 24 O ( 0.000000, 0.000000, -0.004478) 25 O ( 0.000000, 0.000000, -0.004360) 26 O ( 0.000000, 0.000000, -0.187282) 27 O ( 0.000000, 0.000000, 0.002760) 28 O ( 0.000000, 0.000000, 0.002369) 29 O ( 0.000000, 0.000000, 0.001872) 30 O ( 0.000000, 0.000000, 0.021748) 31 O ( 0.000000, 0.000000, -0.007053) 32 O ( 0.000000, 0.000000, -0.007062) 33 O ( 0.000000, 0.000000, 0.034837) 34 O ( 0.000000, 0.000000, 0.004222) 35 O ( 0.000000, 0.000000, -0.000635) 36 O ( 0.000000, 0.000000, -0.000695) 37 O ( 0.000000, 0.000000, 0.033699) 38 O ( 0.000000, 0.000000, 0.022009) 39 O ( 0.000000, 0.000000, 0.012468) 40 O ( 0.000000, 0.000000, 0.012916) 41 O ( 0.000000, 0.000000, 0.144853) 42 O ( 0.000000, 0.000000, 0.011488) 43 O ( 0.000000, 0.000000, 0.011450) 44 O ( 0.000000, 0.000000, 0.138994) 45 O ( 0.000000, 0.000000, 0.117181) 46 O ( 0.000000, 0.000000, 0.130012) 47 Ru ( 0.000000, 0.000000, -0.177078) 48 Ru ( 0.000000, 0.000000, 0.516933) 49 Ru ( 0.000000, 0.000000, -0.124370) 50 Ru ( 0.000000, 0.000000, -0.002462) 51 Ru ( 0.000000, 0.000000, 0.086581) 52 Ru ( 0.000000, 0.000000, -0.103184) 53 Ru ( 0.000000, 0.000000, 0.021813) 54 Ru ( 0.000000, 0.000000, -0.952956) 55 Ru ( 0.000000, 0.000000, -0.050859) 56 Ru ( 0.000000, 0.000000, 0.410343) 57 Ru ( 0.000000, 0.000000, 0.013561) 58 Ru ( 0.000000, 0.000000, 0.016713) 59 Ru ( 0.000000, 0.000000, 0.080363) 60 Ru ( 0.000000, 0.000000, -0.197236) 61 Ru ( 0.000000, 0.000000, 0.005962) 62 Ru ( 0.000000, 0.000000, -0.048691) 63 Ru ( 0.000000, 0.000000, 0.627200) 64 Ru ( 0.000000, 0.000000, -0.112946) 65 Ru ( 0.000000, 0.000000, 0.023658) 66 Ru ( 0.000000, 0.000000, -0.150861) 67 Ru ( 0.000000, 0.000000, 0.033132) 68 O ( 0.000000, 0.000000, 0.019011) 69 O ( 0.000000, 0.000000, -0.003703) 70 O ( 0.000000, 0.000000, 0.014062) 71 O ( 0.000000, 0.000000, -0.013145) 72 Ni ( 0.000000, 0.000000, 0.550640) 73 Ni ( 0.000000, 0.000000, 0.424432) 74 Ni ( 0.000000, 0.000000, 0.995753) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +392.046026 Potential: -549.802619 External: +0.000000 XC: -390.712215 Entropy (-ST): -1.637800 Local: +25.071148 -------------------------- Free energy: -525.035460 Extrapolated: -524.216561 Dipole-layer corrected work functions: 5.655269, 7.069239 eV Spin contamination: 2.926070 electrons Fermi level: -6.36225 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48172 0.25586 -6.40596 0.20252 0 344 -6.47343 0.25082 -6.34505 0.15236 0 345 -6.45211 0.23688 -6.31825 0.13058 0 346 -6.40217 0.19949 -6.26468 0.09125 1 343 -6.52704 0.27953 -6.35046 0.15685 1 344 -6.43364 0.22375 -6.34046 0.14858 1 345 -6.39482 0.19356 -6.30046 0.11675 1 346 -6.34380 0.15133 -6.25318 0.08383 No gap Forces in eV/Ang: 0 O -0.00019 0.01271 -0.36755 1 O 0.00019 0.08116 0.53560 2 O -0.46679 -0.01038 -0.66608 3 O 0.46699 -0.01036 -0.66568 4 O -0.00475 -0.03066 0.04972 5 O -0.00013 0.07471 0.36043 6 O -0.01377 0.06607 -0.13351 7 O 0.01203 0.06339 -0.14009 8 O -0.00321 0.03195 0.08407 9 O 0.00062 -0.00247 -0.03952 10 O -0.00754 -0.00406 0.00784 11 O 0.00414 -0.00389 0.00990 12 O -0.00424 0.01366 0.04813 13 O 0.04623 0.02579 -0.00656 14 O -0.00024 -0.01006 -0.38660 15 O 0.00240 0.00947 0.31282 16 O -0.45481 0.00632 -0.66848 17 O 0.45503 0.00609 -0.66826 18 O 0.00419 0.00571 -0.03092 19 O -0.00171 -0.10374 0.35993 20 O -0.00775 -0.09618 -0.15248 21 O 0.00474 -0.09577 -0.15943 22 O -0.00089 -0.03900 0.04647 23 O -0.00507 -0.00618 -0.02790 24 O 0.02859 -0.00378 -0.02120 25 O -0.02141 0.00118 -0.01961 26 O 0.00032 -0.01808 0.03080 27 O 0.01028 -0.03792 0.03102 28 O -0.01492 -0.04244 0.03554 29 O 0.00003 -0.00373 -0.35454 30 O 0.00132 -0.08081 0.51006 31 O -0.48023 0.00430 -0.67333 32 O 0.48019 0.00441 -0.67328 33 O -0.00115 0.02224 0.03112 34 O -0.00365 0.00176 0.31587 35 O 0.07506 0.01210 -0.09111 36 O -0.07601 0.01327 -0.09466 37 O 0.01641 -0.01573 0.01682 38 O 0.00657 0.06311 0.00544 39 O 0.03050 -0.00712 -0.00948 40 O -0.02518 -0.00926 -0.00994 41 O 0.00267 -0.00179 0.01026 42 O 0.03501 0.00103 0.00478 43 O -0.03421 0.00669 0.00286 44 O 0.00026 0.00149 1.46588 45 O 0.00017 -0.02366 1.53419 46 O 0.00021 0.01924 1.48362 47 Ru -0.00012 -0.00285 1.65129 48 Ru -0.00106 0.00421 -2.44715 49 Ru -0.00138 -0.04598 0.76221 50 Ru 0.00271 -0.01437 -0.28763 51 Ru -0.00120 -0.02348 0.00283 52 Ru -0.00161 0.05214 -0.04651 53 Ru 0.00111 0.02461 0.00434 54 Ru -0.00156 0.01968 0.00540 55 Ru 0.00000 0.00185 1.68483 56 Ru -0.00161 0.00897 -2.42329 57 Ru -0.00833 -0.00322 0.38222 58 Ru 0.00187 0.04983 -0.33990 59 Ru -0.00156 0.01883 0.00350 60 Ru -0.00223 -0.07481 -0.00931 61 Ru -0.00149 -0.00971 0.03787 62 Ru -0.00003 0.00146 1.65933 63 Ru -0.00018 -0.01451 -2.55912 64 Ru -0.00439 0.02801 0.57475 65 Ru 0.00053 -0.02578 -0.24382 66 Ru -0.00040 0.01072 -0.04448 67 Ru -0.00312 -0.00135 -0.01719 68 O -0.01437 -0.00812 -0.01095 69 O -0.00478 -0.03222 0.04650 70 O -0.00475 0.01355 -0.01722 71 O -0.04651 0.02293 -0.00398 72 Ni 0.00108 -0.03483 -0.01662 73 Ni -0.00133 -0.02715 -0.00033 74 Ni -0.00176 -0.02589 0.00018 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.196518 0.051688 20.145298 ( 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 -0.002160 0.001742 23.361352 ( 0.0000, 0.0000, 0.0000) 9 O 3.195271 0.128177 22.784408 ( 0.0000, 0.0000, 0.0000) 10 O 1.237857 1.545259 21.414547 ( 0.0000, 0.0000, 0.0000) 11 O 5.154786 1.544925 21.414291 ( 0.0000, 0.0000, 0.0000) 12 O -0.002030 0.106624 25.816305 ( 0.0000, 0.0000, 0.0000) 13 O 4.418652 1.594931 24.635000 ( 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 3.193514 3.110085 20.169405 ( 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 -0.003470 3.094588 23.340010 ( 0.0000, 0.0000, 0.0000) 23 O 3.195905 3.114227 22.629707 ( 0.0000, 0.0000, 0.0000) 24 O 1.243525 4.665337 21.394029 ( 0.0000, 0.0000, 0.0000) 25 O 5.145338 4.663357 21.387862 ( 0.0000, 0.0000, 0.0000) 26 O -0.007162 3.041398 25.827748 ( 0.0000, 0.0000, 0.0000) 27 O 4.421528 4.635848 24.555379 ( 0.0000, 0.0000, 0.0000) 28 O 1.964787 4.640698 24.548514 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194762 6.163228 20.120621 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010847 6.190795 23.291851 ( 0.0000, 0.0000, 0.0000) 38 O 3.196217 6.151071 22.690858 ( 0.0000, 0.0000, 0.0000) 39 O 1.234549 7.770757 21.403773 ( 0.0000, 0.0000, 0.0000) 40 O 5.158170 7.772896 21.401357 ( 0.0000, 0.0000, 0.0000) 41 O -0.007576 6.192758 25.698591 ( 0.0000, 0.0000, 0.0000) 42 O 4.416119 7.711481 24.551529 ( 0.0000, 0.0000, 0.0000) 43 O 1.970033 7.709521 24.551956 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001237 -0.019443 21.450499 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195886 1.540535 21.435260 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193169 -0.088149 24.715527 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003404 1.572985 24.750304 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002202 3.112904 21.434113 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194904 4.702604 21.424360 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193608 3.114090 24.882686 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002337 6.236561 21.454816 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193076 6.173475 24.838627 ( 0.0000, 0.0000, 0.0000) 68 O 3.192507 6.151454 26.521524 ( 0.0000, 0.0000, 0.0000) 69 O 3.185269 3.173456 26.560877 ( 0.0000, 0.0000, 0.0000) 70 O 3.192220 0.066312 26.402141 ( 0.0000, 0.0000, 0.0000) 71 O 1.969086 1.595230 24.632454 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004649 7.714179 24.573179 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004029 4.674488 24.568785 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196582 7.764234 21.426406 ( 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 20:53:58 -3.60 +inf -524.634675 3 1 +2.4507 iter: 2 20:55:00 -1.83 -2.26 -570.467435 33 1 +1.8225 iter: 3 20:56:02 -2.09 -1.32 -525.177715 4 1 +1.4456 iter: 4 20:57:03 -2.61 -2.12 -524.196611 4 1 +2.0082 iter: 5 20:58:04 -3.13 -2.81 -524.229833 3 1 +2.1296 iter: 6 20:59:05 -3.46 -2.91 -524.222286 3 1 +2.2679 iter: 7 21:00:06 -3.83 -3.27 -524.218646 3 1 +2.3125 iter: 8 21:01:07 -4.07 -3.44 -524.222348 3 1 +2.3226 iter: 9 21:02:07 -4.55 -3.04 -524.220180 3 1 +2.3193 iter: 10 21:03:08 -5.19 -3.79 -524.220436 2 1 +2.3193 iter: 11 21:04:09 -5.55 -3.77 -524.221000 3 1 +2.3312 iter: 12 21:05:11 -5.86 -3.57 -524.220359 3 1 +2.3213 iter: 13 21:06:12 -5.88 -3.61 -524.219757 2 1 +2.3232 iter: 14 21:07:13 -5.86 -3.44 -524.219382 2 1 +2.3310 iter: 15 21:08:14 -5.82 -3.87 -524.219993 2 1 +2.3388 iter: 16 21:09:15 -5.77 -3.83 -524.218197 2 1 +2.3433 iter: 17 21:10:16 -6.08 -4.00 -524.219420 2 1 +2.3474 iter: 18 21:11:17 -6.21 -4.00 -524.219308 3 1 +2.3406 iter: 19 21:12:18 -6.45 -3.86 -524.218442 2 1 +2.3441 iter: 20 21:13:20 -6.66 -4.17 -524.219213 2 1 +2.3462 iter: 21 21:14:20 -6.54 -3.97 -524.218328 2 1 +2.3459 iter: 22 21:15:21 -6.76 -4.38 -524.218356 2 1 +2.3450 iter: 23 21:16:22 -7.07 -4.48 -524.218304 2 1 +2.3449 iter: 24 21:17:23 -7.02 -4.43 -524.218668 2 1 +2.3440 iter: 25 21:18:24 -7.11 -4.34 -524.218465 2 1 +2.3482 iter: 26 21:19:25 -7.48 -4.52 -524.218412 2 1 +2.3478 Converged after 26 iterations. Dipole moment: (-56.519338, -64.919849, -0.465756) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.343566) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000060) 1 O ( 0.000000, 0.000000, 0.020836) 2 O ( 0.000000, 0.000000, -0.008044) 3 O ( 0.000000, 0.000000, -0.008038) 4 O ( 0.000000, 0.000000, 0.013841) 5 O ( 0.000000, 0.000000, -0.006853) 6 O ( 0.000000, 0.000000, 0.001190) 7 O ( 0.000000, 0.000000, 0.001190) 8 O ( 0.000000, 0.000000, 0.018811) 9 O ( 0.000000, 0.000000, 0.020944) 10 O ( 0.000000, 0.000000, -0.001937) 11 O ( 0.000000, 0.000000, -0.001887) 12 O ( 0.000000, 0.000000, -0.200048) 13 O ( 0.000000, 0.000000, -0.012669) 14 O ( 0.000000, 0.000000, 0.003671) 15 O ( 0.000000, 0.000000, 0.023661) 16 O ( 0.000000, 0.000000, -0.004755) 17 O ( 0.000000, 0.000000, -0.004762) 18 O ( 0.000000, 0.000000, -0.002586) 19 O ( 0.000000, 0.000000, -0.008224) 20 O ( 0.000000, 0.000000, 0.001926) 21 O ( 0.000000, 0.000000, 0.001995) 22 O ( 0.000000, 0.000000, 0.020656) 23 O ( 0.000000, 0.000000, -0.014439) 24 O ( 0.000000, 0.000000, -0.004564) 25 O ( 0.000000, 0.000000, -0.004462) 26 O ( 0.000000, 0.000000, -0.188722) 27 O ( 0.000000, 0.000000, 0.002810) 28 O ( 0.000000, 0.000000, 0.002418) 29 O ( 0.000000, 0.000000, 0.001584) 30 O ( 0.000000, 0.000000, 0.021966) 31 O ( 0.000000, 0.000000, -0.007591) 32 O ( 0.000000, 0.000000, -0.007600) 33 O ( 0.000000, 0.000000, 0.034526) 34 O ( 0.000000, 0.000000, 0.004294) 35 O ( 0.000000, 0.000000, -0.000645) 36 O ( 0.000000, 0.000000, -0.000702) 37 O ( 0.000000, 0.000000, 0.034023) 38 O ( 0.000000, 0.000000, 0.022024) 39 O ( 0.000000, 0.000000, 0.012620) 40 O ( 0.000000, 0.000000, 0.013024) 41 O ( 0.000000, 0.000000, 0.143095) 42 O ( 0.000000, 0.000000, 0.011618) 43 O ( 0.000000, 0.000000, 0.011582) 44 O ( 0.000000, 0.000000, 0.138733) 45 O ( 0.000000, 0.000000, 0.119274) 46 O ( 0.000000, 0.000000, 0.132402) 47 Ru ( 0.000000, 0.000000, -0.176185) 48 Ru ( 0.000000, 0.000000, 0.514258) 49 Ru ( 0.000000, 0.000000, -0.124091) 50 Ru ( 0.000000, 0.000000, -0.000412) 51 Ru ( 0.000000, 0.000000, 0.084949) 52 Ru ( 0.000000, 0.000000, -0.104645) 53 Ru ( 0.000000, 0.000000, 0.020955) 54 Ru ( 0.000000, 0.000000, -0.960972) 55 Ru ( 0.000000, 0.000000, -0.062206) 56 Ru ( 0.000000, 0.000000, 0.435525) 57 Ru ( 0.000000, 0.000000, 0.009337) 58 Ru ( 0.000000, 0.000000, 0.019052) 59 Ru ( 0.000000, 0.000000, 0.078736) 60 Ru ( 0.000000, 0.000000, -0.199968) 61 Ru ( 0.000000, 0.000000, 0.005134) 62 Ru ( 0.000000, 0.000000, -0.064947) 63 Ru ( 0.000000, 0.000000, 0.627519) 64 Ru ( 0.000000, 0.000000, -0.113869) 65 Ru ( 0.000000, 0.000000, 0.024214) 66 Ru ( 0.000000, 0.000000, -0.153925) 67 Ru ( 0.000000, 0.000000, 0.032985) 68 O ( 0.000000, 0.000000, 0.018632) 69 O ( 0.000000, 0.000000, -0.004037) 70 O ( 0.000000, 0.000000, 0.013601) 71 O ( 0.000000, 0.000000, -0.013191) 72 Ni ( 0.000000, 0.000000, 0.559399) 73 Ni ( 0.000000, 0.000000, 0.430579) 74 Ni ( 0.000000, 0.000000, 1.004317) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +392.177279 Potential: -549.930472 External: +0.000000 XC: -390.720364 Entropy (-ST): -1.636800 Local: +25.073546 -------------------------- Free energy: -525.036812 Extrapolated: -524.218412 Dipole-layer corrected work functions: 5.655394, 7.068456 eV Spin contamination: 2.974128 electrons Fermi level: -6.36192 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48162 0.25600 -6.40550 0.20242 0 344 -6.47323 0.25090 -6.34435 0.15206 0 345 -6.45299 0.23771 -6.31883 0.13130 0 346 -6.40073 0.19860 -6.26411 0.09109 1 343 -6.52632 0.27936 -6.35063 0.15727 1 344 -6.43327 0.22372 -6.34031 0.14872 1 345 -6.39182 0.19140 -6.30042 0.11697 1 346 -6.34453 0.15221 -6.25100 0.08267 No gap Forces in eV/Ang: 0 O -0.00021 0.01320 -0.37083 1 O 0.00024 0.08175 0.52930 2 O -0.46711 -0.01006 -0.66432 3 O 0.46732 -0.01004 -0.66393 4 O -0.00461 -0.02547 0.03750 5 O -0.00025 0.07207 0.35966 6 O -0.01480 0.06483 -0.13556 7 O 0.01304 0.06232 -0.14224 8 O -0.00516 0.02219 0.05576 9 O 0.00010 0.00314 -0.03712 10 O -0.00598 -0.00204 0.00381 11 O 0.00206 -0.00180 0.00551 12 O -0.00541 0.01906 0.04735 13 O 0.02192 0.02469 -0.00145 14 O -0.00024 -0.01023 -0.38939 15 O 0.00236 0.00880 0.31460 16 O -0.45868 0.00657 -0.66679 17 O 0.45890 0.00634 -0.66657 18 O 0.00549 0.00269 -0.03411 19 O -0.00171 -0.10324 0.35820 20 O -0.00807 -0.09489 -0.15440 21 O 0.00509 -0.09457 -0.16132 22 O 0.00025 -0.02836 0.03207 23 O -0.00423 -0.00723 -0.02896 24 O 0.02224 -0.00516 -0.02308 25 O -0.01453 0.00016 -0.01690 26 O 0.00164 -0.01108 0.03319 27 O 0.00218 -0.03856 0.03398 28 O -0.00685 -0.04244 0.04015 29 O 0.00002 -0.00390 -0.35730 30 O 0.00130 -0.08016 0.51068 31 O -0.48074 0.00365 -0.67160 32 O 0.48071 0.00376 -0.67154 33 O -0.00126 0.01754 0.02634 34 O -0.00338 0.00304 0.31247 35 O 0.07333 0.01209 -0.09194 36 O -0.07431 0.01321 -0.09566 37 O 0.01584 -0.01659 -0.00512 38 O 0.00602 0.04323 0.00205 39 O 0.01205 -0.00454 -0.00841 40 O -0.00783 -0.00724 -0.00910 41 O 0.00256 -0.00277 0.00293 42 O 0.02096 0.00734 0.00941 43 O -0.02099 0.01238 0.00811 44 O 0.00025 0.00144 1.47102 45 O 0.00018 -0.01867 1.53680 46 O 0.00020 0.01489 1.48508 47 Ru -0.00011 -0.00277 1.65003 48 Ru -0.00108 0.00256 -2.44577 49 Ru -0.00157 -0.04338 0.76998 50 Ru 0.00277 -0.01512 -0.29058 51 Ru -0.00062 -0.01673 0.01932 52 Ru -0.00153 -0.00426 -0.03083 53 Ru 0.00206 0.00005 -0.03748 54 Ru -0.00161 0.00186 0.01970 55 Ru 0.00000 0.00157 1.68301 56 Ru -0.00159 0.00808 -2.43181 57 Ru -0.00816 -0.00187 0.37062 58 Ru 0.00191 0.04830 -0.34461 59 Ru -0.00104 0.01295 0.01170 60 Ru -0.00084 -0.00945 -0.00281 61 Ru -0.00139 0.00660 0.03328 62 Ru -0.00003 0.00179 1.65715 63 Ru -0.00019 -0.01289 -2.55763 64 Ru -0.00439 0.02583 0.58095 65 Ru 0.00066 -0.02363 -0.24775 66 Ru 0.00076 0.00044 -0.01412 67 Ru -0.00282 0.00223 -0.03985 68 O -0.01614 -0.00663 -0.00798 69 O -0.00451 -0.03501 0.05131 70 O -0.00458 0.01548 0.00182 71 O -0.02400 0.01900 0.00043 72 Ni 0.00098 -0.03288 -0.01353 73 Ni -0.00158 -0.02129 0.00542 74 Ni -0.00114 -0.02286 -0.00148 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.196078 0.054070 20.146341 ( 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 -0.002462 -0.001249 23.366380 ( 0.0000, 0.0000, 0.0000) 9 O 3.195243 0.133304 22.784092 ( 0.0000, 0.0000, 0.0000) 10 O 1.236351 1.545195 21.414757 ( 0.0000, 0.0000, 0.0000) 11 O 5.155973 1.544875 21.414699 ( 0.0000, 0.0000, 0.0000) 12 O -0.002525 0.111887 25.823737 ( 0.0000, 0.0000, 0.0000) 13 O 4.421363 1.597489 24.632229 ( 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 3.193810 3.110375 20.166494 ( 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 -0.003728 3.095404 23.342697 ( 0.0000, 0.0000, 0.0000) 23 O 3.195475 3.114211 22.622830 ( 0.0000, 0.0000, 0.0000) 24 O 1.244568 4.664914 21.391358 ( 0.0000, 0.0000, 0.0000) 25 O 5.144789 4.663307 21.385111 ( 0.0000, 0.0000, 0.0000) 26 O -0.007133 3.039004 25.833657 ( 0.0000, 0.0000, 0.0000) 27 O 4.422247 4.631384 24.558068 ( 0.0000, 0.0000, 0.0000) 28 O 1.963781 4.636283 24.551357 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194695 6.161458 20.122894 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008889 6.189549 23.290397 ( 0.0000, 0.0000, 0.0000) 38 O 3.196777 6.148233 22.697367 ( 0.0000, 0.0000, 0.0000) 39 O 1.237085 7.770095 21.402712 ( 0.0000, 0.0000, 0.0000) 40 O 5.155812 7.772016 21.400174 ( 0.0000, 0.0000, 0.0000) 41 O -0.007445 6.191285 25.698222 ( 0.0000, 0.0000, 0.0000) 42 O 4.417810 7.711617 24.551876 ( 0.0000, 0.0000, 0.0000) 43 O 1.968239 7.710023 24.552099 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001333 -0.021127 21.451285 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195735 1.543696 21.432330 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193148 -0.087028 24.713876 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003487 1.573987 24.753309 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002329 3.114006 21.434454 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194757 4.698398 21.424396 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193557 3.113679 24.886872 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002391 6.236976 21.451823 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192864 6.173141 24.835768 ( 0.0000, 0.0000, 0.0000) 68 O 3.190977 6.149983 26.520425 ( 0.0000, 0.0000, 0.0000) 69 O 3.184679 3.170270 26.565034 ( 0.0000, 0.0000, 0.0000) 70 O 3.191593 0.068033 26.401471 ( 0.0000, 0.0000, 0.0000) 71 O 1.966364 1.597842 24.629705 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004662 7.710934 24.572721 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004042 4.673150 24.568627 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196430 7.762531 21.428220 ( 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 21:21:48 -2.80 +inf -524.285849 3 1 +2.3306 iter: 2 21:22:49 -2.55 -2.63 -532.082027 3 1 +1.7614 iter: 3 21:23:51 -2.59 -1.69 -524.202676 3 1 +2.1538 iter: 4 21:24:52 -3.09 -2.67 -524.186295 3 1 +2.2413 iter: 5 21:25:53 -3.57 -3.16 -524.216651 3 1 +2.2680 iter: 6 21:26:54 -3.87 -3.33 -524.226834 3 1 +2.3080 iter: 7 21:27:55 -4.33 -3.12 -524.222948 3 1 +2.2987 iter: 8 21:28:56 -4.77 -3.37 -524.229510 3 1 +2.3249 iter: 9 21:29:58 -4.95 -3.30 -524.219254 3 1 +2.3322 iter: 10 21:30:59 -5.50 -3.56 -524.222246 3 1 +2.3407 iter: 11 21:32:00 -5.80 -3.61 -524.221807 2 1 +2.3451 iter: 12 21:33:02 -5.78 -3.62 -524.220662 2 1 +2.3475 iter: 13 21:34:04 -5.86 -3.74 -524.223498 3 1 +2.3268 iter: 14 21:35:05 -5.87 -3.47 -524.220179 3 1 +2.3353 iter: 15 21:36:07 -6.06 -3.86 -524.222732 2 1 +2.3460 iter: 16 21:37:09 -5.70 -3.65 -524.219923 3 1 +2.3466 iter: 17 21:38:11 -6.16 -4.10 -524.221096 2 1 +2.3498 iter: 18 21:39:13 -6.19 -3.88 -524.221831 2 1 +2.3449 iter: 19 21:40:14 -6.09 -3.80 -524.220015 2 1 +2.3472 iter: 20 21:41:16 -5.97 -3.81 -524.221102 2 1 +2.3357 iter: 21 21:42:18 -6.50 -4.26 -524.220565 2 1 +2.3337 iter: 22 21:43:20 -6.99 -4.37 -524.220664 2 1 +2.3333 iter: 23 21:44:22 -7.15 -4.42 -524.220635 2 1 +2.3337 iter: 24 21:45:23 -7.36 -4.43 -524.220722 2 1 +2.3349 iter: 25 21:46:24 -7.69 -4.45 -524.220716 2 1 +2.3338 Converged after 25 iterations. Dipole moment: (-56.565833, -65.128611, -0.467260) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.333788) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000085) 1 O ( 0.000000, 0.000000, 0.020952) 2 O ( 0.000000, 0.000000, -0.008356) 3 O ( 0.000000, 0.000000, -0.008347) 4 O ( 0.000000, 0.000000, 0.013977) 5 O ( 0.000000, 0.000000, -0.006732) 6 O ( 0.000000, 0.000000, 0.001174) 7 O ( 0.000000, 0.000000, 0.001179) 8 O ( 0.000000, 0.000000, 0.018971) 9 O ( 0.000000, 0.000000, 0.020813) 10 O ( 0.000000, 0.000000, -0.001985) 11 O ( 0.000000, 0.000000, -0.001940) 12 O ( 0.000000, 0.000000, -0.201845) 13 O ( 0.000000, 0.000000, -0.012579) 14 O ( 0.000000, 0.000000, 0.003474) 15 O ( 0.000000, 0.000000, 0.024018) 16 O ( 0.000000, 0.000000, -0.005518) 17 O ( 0.000000, 0.000000, -0.005523) 18 O ( 0.000000, 0.000000, -0.002682) 19 O ( 0.000000, 0.000000, -0.008198) 20 O ( 0.000000, 0.000000, 0.001866) 21 O ( 0.000000, 0.000000, 0.001934) 22 O ( 0.000000, 0.000000, 0.020595) 23 O ( 0.000000, 0.000000, -0.014980) 24 O ( 0.000000, 0.000000, -0.004680) 25 O ( 0.000000, 0.000000, -0.004608) 26 O ( 0.000000, 0.000000, -0.189469) 27 O ( 0.000000, 0.000000, 0.002906) 28 O ( 0.000000, 0.000000, 0.002529) 29 O ( 0.000000, 0.000000, 0.001274) 30 O ( 0.000000, 0.000000, 0.022274) 31 O ( 0.000000, 0.000000, -0.008036) 32 O ( 0.000000, 0.000000, -0.008042) 33 O ( 0.000000, 0.000000, 0.034303) 34 O ( 0.000000, 0.000000, 0.004367) 35 O ( 0.000000, 0.000000, -0.000667) 36 O ( 0.000000, 0.000000, -0.000719) 37 O ( 0.000000, 0.000000, 0.034642) 38 O ( 0.000000, 0.000000, 0.022833) 39 O ( 0.000000, 0.000000, 0.012844) 40 O ( 0.000000, 0.000000, 0.013107) 41 O ( 0.000000, 0.000000, 0.144348) 42 O ( 0.000000, 0.000000, 0.011719) 43 O ( 0.000000, 0.000000, 0.011686) 44 O ( 0.000000, 0.000000, 0.139212) 45 O ( 0.000000, 0.000000, 0.121300) 46 O ( 0.000000, 0.000000, 0.134723) 47 Ru ( 0.000000, 0.000000, -0.174635) 48 Ru ( 0.000000, 0.000000, 0.514747) 49 Ru ( 0.000000, 0.000000, -0.124186) 50 Ru ( 0.000000, 0.000000, 0.000915) 51 Ru ( 0.000000, 0.000000, 0.084640) 52 Ru ( 0.000000, 0.000000, -0.106140) 53 Ru ( 0.000000, 0.000000, 0.019631) 54 Ru ( 0.000000, 0.000000, -0.966036) 55 Ru ( 0.000000, 0.000000, -0.072361) 56 Ru ( 0.000000, 0.000000, 0.455598) 57 Ru ( 0.000000, 0.000000, 0.006438) 58 Ru ( 0.000000, 0.000000, 0.021104) 59 Ru ( 0.000000, 0.000000, 0.076957) 60 Ru ( 0.000000, 0.000000, -0.200736) 61 Ru ( 0.000000, 0.000000, 0.003586) 62 Ru ( 0.000000, 0.000000, -0.079754) 63 Ru ( 0.000000, 0.000000, 0.629711) 64 Ru ( 0.000000, 0.000000, -0.115045) 65 Ru ( 0.000000, 0.000000, 0.024794) 66 Ru ( 0.000000, 0.000000, -0.157199) 67 Ru ( 0.000000, 0.000000, 0.032288) 68 O ( 0.000000, 0.000000, 0.017787) 69 O ( 0.000000, 0.000000, -0.004469) 70 O ( 0.000000, 0.000000, 0.012987) 71 O ( 0.000000, 0.000000, -0.013132) 72 Ni ( 0.000000, 0.000000, 0.564269) 73 Ni ( 0.000000, 0.000000, 0.434635) 74 Ni ( 0.000000, 0.000000, 1.009310) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +391.674675 Potential: -549.520826 External: +0.000000 XC: -390.637270 Entropy (-ST): -1.635137 Local: +25.080273 -------------------------- Free energy: -525.038284 Extrapolated: -524.220716 Dipole-layer corrected work functions: 5.654886, 7.072512 eV Spin contamination: 3.020920 electrons Fermi level: -6.36370 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48421 0.25648 -6.40761 0.20268 0 344 -6.47503 0.25091 -6.34682 0.15264 0 345 -6.45501 0.23788 -6.32196 0.13238 0 346 -6.39879 0.19562 -6.26527 0.09068 1 343 -6.52754 0.27910 -6.35290 0.15768 1 344 -6.43342 0.22253 -6.34119 0.14799 1 345 -6.39183 0.18996 -6.30333 0.11783 1 346 -6.34791 0.15353 -6.25157 0.08192 No gap Forces in eV/Ang: 0 O -0.00030 0.01473 -0.36881 1 O 0.00048 0.08183 0.52468 2 O -0.46579 -0.00969 -0.66568 3 O 0.46605 -0.00969 -0.66532 4 O -0.00327 -0.03043 0.00684 5 O -0.00062 0.06510 0.36892 6 O -0.01370 0.06299 -0.13683 7 O 0.01171 0.06125 -0.14390 8 O -0.01318 0.01578 -0.00183 9 O -0.00395 -0.00680 -0.02312 10 O -0.00137 -0.00093 0.00146 11 O -0.00482 -0.00084 0.00148 12 O -0.01314 0.05518 0.05108 13 O -0.04550 0.01647 0.02113 14 O -0.00027 -0.01077 -0.38658 15 O 0.00212 0.00806 0.31684 16 O -0.45975 0.00684 -0.66820 17 O 0.45996 0.00666 -0.66795 18 O 0.01184 -0.00570 -0.02497 19 O -0.00170 -0.10393 0.36024 20 O -0.00691 -0.09160 -0.15486 21 O 0.00406 -0.09172 -0.16172 22 O 0.00508 -0.00529 -0.00425 23 O -0.00077 -0.01079 0.00436 24 O 0.00912 -0.01008 -0.01949 25 O -0.00007 -0.00231 0.00474 26 O 0.00780 0.01011 0.00499 27 O -0.02132 -0.02862 0.03263 28 O 0.02019 -0.04483 0.04850 29 O -0.00005 -0.00475 -0.35463 30 O 0.00127 -0.07939 0.51378 31 O -0.47963 0.00300 -0.67317 32 O 0.47963 0.00309 -0.67306 33 O -0.00127 0.01973 0.01312 34 O -0.00256 0.00524 0.30549 35 O 0.06948 0.01120 -0.08559 36 O -0.07056 0.01218 -0.08995 37 O 0.01202 -0.02810 -0.04262 38 O 0.00208 0.00891 0.00861 39 O -0.03935 -0.00073 0.00237 40 O 0.03244 -0.00561 -0.00091 41 O 0.00252 -0.00621 -0.00898 42 O -0.01694 0.01693 0.01830 43 O 0.01748 0.01905 0.01831 44 O 0.00023 -0.00008 1.47254 45 O 0.00020 -0.01529 1.53525 46 O 0.00018 0.01312 1.48346 47 Ru -0.00011 -0.00216 1.65148 48 Ru -0.00118 0.00281 -2.44259 49 Ru -0.00248 -0.04287 0.78268 50 Ru 0.00295 -0.01574 -0.28223 51 Ru 0.00061 0.01781 0.05188 52 Ru -0.00141 -0.10227 -0.00068 53 Ru 0.00172 -0.01775 -0.01831 54 Ru -0.00064 -0.03567 0.02734 55 Ru -0.00000 0.00124 1.68451 56 Ru -0.00150 0.00552 -2.43527 57 Ru -0.00721 0.00320 0.33802 58 Ru 0.00210 0.04182 -0.34565 59 Ru 0.00138 -0.01505 0.03111 60 Ru 0.00419 0.12562 -0.00673 61 Ru -0.00319 0.01871 0.05431 62 Ru -0.00001 0.00160 1.65782 63 Ru -0.00025 -0.01142 -2.55335 64 Ru -0.00458 0.02660 0.60883 65 Ru 0.00123 -0.01577 -0.24646 66 Ru 0.00442 -0.01648 0.03698 67 Ru 0.00063 0.00302 -0.00422 68 O -0.02288 -0.00515 -0.07011 69 O -0.00388 -0.05024 0.03711 70 O -0.00503 0.01524 -0.04834 71 O 0.02982 0.00689 0.01344 72 Ni 0.00023 -0.00328 0.00824 73 Ni -0.00239 -0.03166 0.02535 74 Ni 0.00109 -0.01450 -0.00779 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.195758 0.055100 20.147098 ( 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 -0.002846 -0.002892 23.369401 ( 0.0000, 0.0000, 0.0000) 9 O 3.195164 0.136329 22.783519 ( 0.0000, 0.0000, 0.0000) 10 O 1.235443 1.545161 21.414959 ( 0.0000, 0.0000, 0.0000) 11 O 5.156594 1.544851 21.415023 ( 0.0000, 0.0000, 0.0000) 12 O -0.003019 0.115933 25.829016 ( 0.0000, 0.0000, 0.0000) 13 O 4.422276 1.599295 24.630930 ( 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 3.194170 3.110469 20.164365 ( 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 -0.003805 3.095908 23.344239 ( 0.0000, 0.0000, 0.0000) 23 O 3.195196 3.114060 22.618594 ( 0.0000, 0.0000, 0.0000) 24 O 1.245357 4.664486 21.389451 ( 0.0000, 0.0000, 0.0000) 25 O 5.144441 4.663227 21.383524 ( 0.0000, 0.0000, 0.0000) 26 O -0.007010 3.037654 25.837174 ( 0.0000, 0.0000, 0.0000) 27 O 4.422361 4.628236 24.560207 ( 0.0000, 0.0000, 0.0000) 28 O 1.963496 4.632885 24.553848 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194634 6.160625 20.124530 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007556 6.188327 23.288868 ( 0.0000, 0.0000, 0.0000) 38 O 3.197149 6.146600 22.701495 ( 0.0000, 0.0000, 0.0000) 39 O 1.238028 7.769716 21.402103 ( 0.0000, 0.0000, 0.0000) 40 O 5.154872 7.771428 21.399443 ( 0.0000, 0.0000, 0.0000) 41 O -0.007330 6.190347 25.697882 ( 0.0000, 0.0000, 0.0000) 42 O 4.418600 7.711983 24.552387 ( 0.0000, 0.0000, 0.0000) 43 O 1.967410 7.710656 24.552491 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001386 -0.021945 21.452624 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195628 1.543790 21.430585 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193182 -0.086638 24.712928 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003549 1.574098 24.755188 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002385 3.114464 21.435257 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194734 4.697997 21.424332 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193472 3.113718 24.890166 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002359 6.237082 21.450699 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192751 6.173069 24.834251 ( 0.0000, 0.0000, 0.0000) 68 O 3.189710 6.149042 26.518594 ( 0.0000, 0.0000, 0.0000) 69 O 3.184264 3.167567 26.568090 ( 0.0000, 0.0000, 0.0000) 70 O 3.191140 0.069300 26.400076 ( 0.0000, 0.0000, 0.0000) 71 O 1.965163 1.599554 24.628288 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004660 7.708960 24.572553 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004095 4.671767 24.568964 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196356 7.761236 21.429099 ( 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 21:48:50 -3.23 +inf -524.237410 3 1 +2.4044 iter: 2 21:49:51 -3.57 -3.02 -524.735651 3 1 +2.0850 iter: 3 21:50:52 -3.53 -2.27 -524.204715 3 1 +2.2230 iter: 4 21:51:53 -4.07 -2.95 -524.230617 3 1 +2.3057 iter: 5 21:52:54 -4.69 -3.11 -524.221598 2 1 +2.3261 iter: 6 21:53:55 -4.84 -3.34 -524.218380 2 1 +2.3300 iter: 7 21:54:56 -5.04 -3.69 -524.220832 3 1 +2.3309 iter: 8 21:55:58 -5.18 -3.74 -524.221714 2 1 +2.3379 iter: 9 21:56:59 -5.74 -3.79 -524.222143 3 1 +2.3246 iter: 10 21:58:00 -5.98 -3.80 -524.221457 2 1 +2.3316 iter: 11 21:59:01 -6.43 -4.02 -524.221961 2 1 +2.3357 iter: 12 22:00:03 -6.28 -4.06 -524.221210 2 1 +2.3315 iter: 13 22:01:04 -5.95 -3.86 -524.223345 2 1 +2.3314 iter: 14 22:02:05 -6.17 -3.85 -524.221197 2 1 +2.3271 iter: 15 22:03:06 -6.43 -4.17 -524.221662 3 1 +2.3353 iter: 16 22:04:07 -6.38 -3.89 -524.222106 2 1 +2.3326 iter: 17 22:05:08 -6.92 -4.57 -524.222007 2 1 +2.3328 iter: 18 22:06:09 -7.30 -4.59 -524.221997 2 1 +2.3331 iter: 19 22:07:11 -7.50 -4.53 -524.221797 2 1 +2.3331 Converged after 19 iterations. Dipole moment: (-56.593612, -65.262259, -0.466841) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.331333) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000121) 1 O ( 0.000000, 0.000000, 0.020991) 2 O ( 0.000000, 0.000000, -0.008689) 3 O ( 0.000000, 0.000000, -0.008679) 4 O ( 0.000000, 0.000000, 0.014018) 5 O ( 0.000000, 0.000000, -0.006707) 6 O ( 0.000000, 0.000000, 0.001171) 7 O ( 0.000000, 0.000000, 0.001181) 8 O ( 0.000000, 0.000000, 0.019368) 9 O ( 0.000000, 0.000000, 0.020734) 10 O ( 0.000000, 0.000000, -0.002012) 11 O ( 0.000000, 0.000000, -0.001971) 12 O ( 0.000000, 0.000000, -0.204528) 13 O ( 0.000000, 0.000000, -0.012566) 14 O ( 0.000000, 0.000000, 0.003320) 15 O ( 0.000000, 0.000000, 0.024205) 16 O ( 0.000000, 0.000000, -0.006204) 17 O ( 0.000000, 0.000000, -0.006206) 18 O ( 0.000000, 0.000000, -0.002718) 19 O ( 0.000000, 0.000000, -0.008284) 20 O ( 0.000000, 0.000000, 0.001839) 21 O ( 0.000000, 0.000000, 0.001904) 22 O ( 0.000000, 0.000000, 0.020808) 23 O ( 0.000000, 0.000000, -0.015456) 24 O ( 0.000000, 0.000000, -0.004758) 25 O ( 0.000000, 0.000000, -0.004705) 26 O ( 0.000000, 0.000000, -0.190944) 27 O ( 0.000000, 0.000000, 0.003020) 28 O ( 0.000000, 0.000000, 0.002663) 29 O ( 0.000000, 0.000000, 0.001054) 30 O ( 0.000000, 0.000000, 0.022427) 31 O ( 0.000000, 0.000000, -0.008501) 32 O ( 0.000000, 0.000000, -0.008505) 33 O ( 0.000000, 0.000000, 0.033974) 34 O ( 0.000000, 0.000000, 0.004434) 35 O ( 0.000000, 0.000000, -0.000684) 36 O ( 0.000000, 0.000000, -0.000730) 37 O ( 0.000000, 0.000000, 0.035358) 38 O ( 0.000000, 0.000000, 0.023463) 39 O ( 0.000000, 0.000000, 0.013087) 40 O ( 0.000000, 0.000000, 0.013234) 41 O ( 0.000000, 0.000000, 0.148482) 42 O ( 0.000000, 0.000000, 0.011848) 43 O ( 0.000000, 0.000000, 0.011816) 44 O ( 0.000000, 0.000000, 0.139896) 45 O ( 0.000000, 0.000000, 0.122841) 46 O ( 0.000000, 0.000000, 0.136484) 47 Ru ( 0.000000, 0.000000, -0.174001) 48 Ru ( 0.000000, 0.000000, 0.516463) 49 Ru ( 0.000000, 0.000000, -0.124484) 50 Ru ( 0.000000, 0.000000, 0.002082) 51 Ru ( 0.000000, 0.000000, 0.085763) 52 Ru ( 0.000000, 0.000000, -0.107497) 53 Ru ( 0.000000, 0.000000, 0.018507) 54 Ru ( 0.000000, 0.000000, -0.972000) 55 Ru ( 0.000000, 0.000000, -0.080647) 56 Ru ( 0.000000, 0.000000, 0.469049) 57 Ru ( 0.000000, 0.000000, 0.004353) 58 Ru ( 0.000000, 0.000000, 0.022845) 59 Ru ( 0.000000, 0.000000, 0.074928) 60 Ru ( 0.000000, 0.000000, -0.200980) 61 Ru ( 0.000000, 0.000000, 0.001461) 62 Ru ( 0.000000, 0.000000, -0.091788) 63 Ru ( 0.000000, 0.000000, 0.632014) 64 Ru ( 0.000000, 0.000000, -0.115850) 65 Ru ( 0.000000, 0.000000, 0.025252) 66 Ru ( 0.000000, 0.000000, -0.159658) 67 Ru ( 0.000000, 0.000000, 0.031612) 68 O ( 0.000000, 0.000000, 0.017077) 69 O ( 0.000000, 0.000000, -0.005367) 70 O ( 0.000000, 0.000000, 0.012509) 71 O ( 0.000000, 0.000000, -0.013158) 72 Ni ( 0.000000, 0.000000, 0.569838) 73 Ni ( 0.000000, 0.000000, 0.439095) 74 Ni ( 0.000000, 0.000000, 1.013273) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +391.793271 Potential: -549.613871 External: +0.000000 XC: -390.660381 Entropy (-ST): -1.633749 Local: +25.076059 -------------------------- Free energy: -525.038671 Extrapolated: -524.221797 Dipole-layer corrected work functions: 5.655027, 7.071382 eV Spin contamination: 3.062254 electrons Fermi level: -6.36320 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48434 0.25684 -6.40688 0.20250 0 344 -6.47483 0.25110 -6.34633 0.15264 0 345 -6.45545 0.23852 -6.32249 0.13320 0 346 -6.39638 0.19406 -6.26468 0.09062 1 343 -6.52689 0.27903 -6.35289 0.15808 1 344 -6.43153 0.22149 -6.34002 0.14743 1 345 -6.38940 0.18837 -6.30349 0.11834 1 346 -6.34920 0.15502 -6.24985 0.08117 No gap Forces in eV/Ang: 0 O -0.00036 0.01604 -0.37043 1 O 0.00066 0.08167 0.52112 2 O -0.46542 -0.00949 -0.66630 3 O 0.46569 -0.00951 -0.66596 4 O -0.00085 -0.05335 -0.01975 5 O -0.00083 0.06157 0.37556 6 O -0.01312 0.06112 -0.13884 7 O 0.01104 0.06012 -0.14595 8 O -0.01598 0.02051 -0.02660 9 O -0.00464 -0.04303 -0.01110 10 O 0.00525 -0.00408 0.00174 11 O -0.01044 -0.00404 0.00081 12 O -0.01121 0.05653 0.02150 13 O -0.07937 -0.00353 0.03245 14 O -0.00026 -0.01146 -0.38750 15 O 0.00188 0.00752 0.31757 16 O -0.46067 0.00704 -0.66886 17 O 0.46087 0.00690 -0.66860 18 O 0.01457 -0.01003 0.00149 19 O -0.00193 -0.10563 0.36157 20 O -0.00594 -0.08877 -0.15645 21 O 0.00323 -0.08939 -0.16321 22 O 0.00860 -0.00349 -0.03210 23 O 0.00169 -0.01086 0.05479 24 O -0.00556 -0.00641 -0.00649 25 O 0.01199 0.00151 0.02355 26 O 0.01078 0.02965 -0.02679 27 O -0.03301 0.01269 0.01675 28 O 0.03454 -0.02050 0.03884 29 O -0.00011 -0.00540 -0.35527 30 O 0.00129 -0.07861 0.51483 31 O -0.47928 0.00260 -0.67390 32 O 0.47929 0.00266 -0.67375 33 O -0.00044 0.03182 -0.00892 34 O -0.00233 0.00582 0.29496 35 O 0.06788 0.01054 -0.08245 36 O -0.06902 0.01139 -0.08722 37 O 0.00492 -0.03373 -0.04721 38 O -0.00161 0.00186 -0.02693 39 O -0.06304 0.00267 0.01180 40 O 0.05048 -0.00282 0.00745 41 O 0.00237 -0.00714 -0.01213 42 O -0.03996 0.01531 0.01793 43 O 0.04233 0.01479 0.01713 44 O 0.00021 -0.00131 1.47493 45 O 0.00020 -0.01311 1.53565 46 O 0.00016 0.01228 1.48408 47 Ru -0.00010 -0.00170 1.65020 48 Ru -0.00119 0.00336 -2.44305 49 Ru -0.00309 -0.04222 0.78505 50 Ru 0.00292 -0.01619 -0.27769 51 Ru -0.00069 0.03060 0.04898 52 Ru -0.00152 -0.07876 0.00536 53 Ru -0.00110 -0.00852 -0.04155 54 Ru -0.00201 -0.03312 0.05313 55 Ru -0.00000 0.00077 1.68282 56 Ru -0.00141 0.00335 -2.43976 57 Ru -0.00637 0.00615 0.32028 58 Ru 0.00218 0.03803 -0.34616 59 Ru 0.00199 -0.02109 0.02601 60 Ru 0.00691 0.10911 -0.00819 61 Ru -0.00526 0.00781 0.06912 62 Ru 0.00000 0.00166 1.65559 63 Ru -0.00028 -0.01025 -2.55302 64 Ru -0.00481 0.02650 0.61811 65 Ru 0.00148 -0.01062 -0.24479 66 Ru 0.00562 -0.02456 0.03429 67 Ru 0.00102 0.00030 -0.03865 68 O -0.02499 -0.00510 -0.05882 69 O -0.00074 -0.05098 0.03637 70 O -0.00331 0.01500 -0.03476 71 O 0.06007 -0.01423 0.01966 72 Ni -0.00040 0.00775 0.02523 73 Ni -0.00213 -0.03002 0.03524 74 Ni 0.00149 -0.00373 -0.01034 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.195586 0.052781 20.148208 ( 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 -0.003361 -0.001457 23.370881 ( 0.0000, 0.0000, 0.0000) 9 O 3.195066 0.135168 22.781856 ( 0.0000, 0.0000, 0.0000) 10 O 1.235420 1.545018 21.415236 ( 0.0000, 0.0000, 0.0000) 11 O 5.156375 1.544714 21.415334 ( 0.0000, 0.0000, 0.0000) 12 O -0.003450 0.117700 25.830866 ( 0.0000, 0.0000, 0.0000) 13 O 4.421449 1.600074 24.631831 ( 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 3.194666 3.110354 20.163313 ( 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 -0.003610 3.094749 23.344768 ( 0.0000, 0.0000, 0.0000) 23 O 3.195086 3.113600 22.618798 ( 0.0000, 0.0000, 0.0000) 24 O 1.246130 4.664147 21.388616 ( 0.0000, 0.0000, 0.0000) 25 O 5.144074 4.663243 21.383556 ( 0.0000, 0.0000, 0.0000) 26 O -0.006759 3.037860 25.837220 ( 0.0000, 0.0000, 0.0000) 27 O 4.421793 4.627207 24.561687 ( 0.0000, 0.0000, 0.0000) 28 O 1.963965 4.630988 24.556024 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194574 6.162080 20.125347 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007019 6.187013 23.288004 ( 0.0000, 0.0000, 0.0000) 38 O 3.197307 6.148513 22.700920 ( 0.0000, 0.0000, 0.0000) 39 O 1.237171 7.769640 21.402099 ( 0.0000, 0.0000, 0.0000) 40 O 5.155587 7.771146 21.399330 ( 0.0000, 0.0000, 0.0000) 41 O -0.007194 6.190253 25.697824 ( 0.0000, 0.0000, 0.0000) 42 O 4.418632 7.712548 24.553094 ( 0.0000, 0.0000, 0.0000) 43 O 1.967460 7.711403 24.553153 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001415 -0.021786 21.454363 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195557 1.541683 21.429767 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193268 -0.086696 24.711902 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003636 1.573412 24.756081 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002370 3.114374 21.436383 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194855 4.700294 21.424005 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193301 3.113986 24.892594 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002213 6.236775 21.451126 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192700 6.173315 24.833171 ( 0.0000, 0.0000, 0.0000) 68 O 3.188699 6.148827 26.516619 ( 0.0000, 0.0000, 0.0000) 69 O 3.184105 3.165364 26.570281 ( 0.0000, 0.0000, 0.0000) 70 O 3.190935 0.070032 26.398636 ( 0.0000, 0.0000, 0.0000) 71 O 1.965433 1.599946 24.628952 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004622 7.708229 24.572551 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004210 4.670244 24.569965 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196359 7.760348 21.428544 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:09:36 -3.49 +inf -524.260717 3 1 +2.3519 iter: 2 22:10:37 -3.10 -2.92 -526.645726 3 1 +2.4318 iter: 3 22:11:38 -3.11 -1.87 -524.215374 3 1 +2.2755 iter: 4 22:12:39 -3.83 -3.27 -524.229467 3 1 +2.2641 iter: 5 22:13:41 -4.27 -3.46 -524.227936 3 1 +2.2660 iter: 6 22:14:42 -4.67 -3.47 -524.226202 3 1 +2.3049 iter: 7 22:15:44 -5.11 -3.54 -524.223526 3 1 +2.3207 iter: 8 22:16:45 -5.51 -3.76 -524.224155 2 1 +2.3267 iter: 9 22:17:46 -5.64 -4.02 -524.224737 2 1 +2.3310 iter: 10 22:18:47 -5.80 -3.88 -524.223139 2 1 +2.3350 iter: 11 22:19:49 -6.19 -3.97 -524.223962 2 1 +2.3360 iter: 12 22:20:50 -6.38 -4.01 -524.223587 2 1 +2.3437 iter: 13 22:21:51 -6.51 -3.93 -524.223928 2 1 +2.3387 iter: 14 22:22:53 -6.44 -4.07 -524.224011 2 1 +2.3356 iter: 15 22:23:54 -6.76 -4.17 -524.224158 2 1 +2.3339 iter: 16 22:24:55 -6.75 -4.23 -524.223685 2 1 +2.3350 iter: 17 22:25:57 -6.79 -4.19 -524.224687 2 1 +2.3392 iter: 18 22:26:58 -6.73 -4.03 -524.223878 2 1 +2.3366 iter: 19 22:28:00 -6.82 -4.17 -524.223689 2 1 +2.3395 iter: 20 22:29:01 -6.95 -4.18 -524.224084 2 1 +2.3370 iter: 21 22:30:03 -6.89 -4.35 -524.224029 2 1 +2.3347 iter: 22 22:31:04 -6.60 -4.25 -524.224216 2 1 +2.3357 iter: 23 22:32:06 -6.97 -4.65 -524.224124 2 1 +2.3367 iter: 24 22:33:07 -7.09 -4.73 -524.224160 2 1 +2.3366 iter: 25 22:34:09 -7.39 -4.82 -524.224121 2 1 +2.3361 iter: 26 22:35:09 -8.06 -4.89 -524.224189 2 1 +2.3359 Converged after 26 iterations. Dipole moment: (-56.602998, -65.324794, -0.466263) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.334765) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000161) 1 O ( 0.000000, 0.000000, 0.020986) 2 O ( 0.000000, 0.000000, -0.008938) 3 O ( 0.000000, 0.000000, -0.008928) 4 O ( 0.000000, 0.000000, 0.014130) 5 O ( 0.000000, 0.000000, -0.006597) 6 O ( 0.000000, 0.000000, 0.001141) 7 O ( 0.000000, 0.000000, 0.001155) 8 O ( 0.000000, 0.000000, 0.019544) 9 O ( 0.000000, 0.000000, 0.020610) 10 O ( 0.000000, 0.000000, -0.002040) 11 O ( 0.000000, 0.000000, -0.001995) 12 O ( 0.000000, 0.000000, -0.205037) 13 O ( 0.000000, 0.000000, -0.012586) 14 O ( 0.000000, 0.000000, 0.003154) 15 O ( 0.000000, 0.000000, 0.024303) 16 O ( 0.000000, 0.000000, -0.006805) 17 O ( 0.000000, 0.000000, -0.006806) 18 O ( 0.000000, 0.000000, -0.002695) 19 O ( 0.000000, 0.000000, -0.008305) 20 O ( 0.000000, 0.000000, 0.001806) 21 O ( 0.000000, 0.000000, 0.001868) 22 O ( 0.000000, 0.000000, 0.021134) 23 O ( 0.000000, 0.000000, -0.015779) 24 O ( 0.000000, 0.000000, -0.004822) 25 O ( 0.000000, 0.000000, -0.004767) 26 O ( 0.000000, 0.000000, -0.190472) 27 O ( 0.000000, 0.000000, 0.003141) 28 O ( 0.000000, 0.000000, 0.002824) 29 O ( 0.000000, 0.000000, 0.000802) 30 O ( 0.000000, 0.000000, 0.022547) 31 O ( 0.000000, 0.000000, -0.008874) 32 O ( 0.000000, 0.000000, -0.008877) 33 O ( 0.000000, 0.000000, 0.033914) 34 O ( 0.000000, 0.000000, 0.004541) 35 O ( 0.000000, 0.000000, -0.000716) 36 O ( 0.000000, 0.000000, -0.000760) 37 O ( 0.000000, 0.000000, 0.035569) 38 O ( 0.000000, 0.000000, 0.023637) 39 O ( 0.000000, 0.000000, 0.013185) 40 O ( 0.000000, 0.000000, 0.013293) 41 O ( 0.000000, 0.000000, 0.148855) 42 O ( 0.000000, 0.000000, 0.012037) 43 O ( 0.000000, 0.000000, 0.012002) 44 O ( 0.000000, 0.000000, 0.140348) 45 O ( 0.000000, 0.000000, 0.124146) 46 O ( 0.000000, 0.000000, 0.137796) 47 Ru ( 0.000000, 0.000000, -0.172678) 48 Ru ( 0.000000, 0.000000, 0.518076) 49 Ru ( 0.000000, 0.000000, -0.124744) 50 Ru ( 0.000000, 0.000000, 0.003038) 51 Ru ( 0.000000, 0.000000, 0.088421) 52 Ru ( 0.000000, 0.000000, -0.108886) 53 Ru ( 0.000000, 0.000000, 0.018276) 54 Ru ( 0.000000, 0.000000, -0.972420) 55 Ru ( 0.000000, 0.000000, -0.088351) 56 Ru ( 0.000000, 0.000000, 0.480020) 57 Ru ( 0.000000, 0.000000, 0.002480) 58 Ru ( 0.000000, 0.000000, 0.024668) 59 Ru ( 0.000000, 0.000000, 0.072736) 60 Ru ( 0.000000, 0.000000, -0.200391) 61 Ru ( 0.000000, 0.000000, 0.000538) 62 Ru ( 0.000000, 0.000000, -0.103071) 63 Ru ( 0.000000, 0.000000, 0.633274) 64 Ru ( 0.000000, 0.000000, -0.116694) 65 Ru ( 0.000000, 0.000000, 0.025656) 66 Ru ( 0.000000, 0.000000, -0.161929) 67 Ru ( 0.000000, 0.000000, 0.031147) 68 O ( 0.000000, 0.000000, 0.016482) 69 O ( 0.000000, 0.000000, -0.005673) 70 O ( 0.000000, 0.000000, 0.012464) 71 O ( 0.000000, 0.000000, -0.013209) 72 Ni ( 0.000000, 0.000000, 0.575330) 73 Ni ( 0.000000, 0.000000, 0.442732) 74 Ni ( 0.000000, 0.000000, 1.014720) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +392.099471 Potential: -549.862291 External: +0.000000 XC: -390.715106 Entropy (-ST): -1.632463 Local: +25.069969 -------------------------- Free energy: -525.040420 Extrapolated: -524.224189 Dipole-layer corrected work functions: 5.654709, 7.069309 eV Spin contamination: 3.087281 electrons Fermi level: -6.36201 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48279 0.25664 -6.40495 0.20191 0 344 -6.47393 0.25128 -6.34507 0.15259 0 345 -6.45503 0.23904 -6.32158 0.13343 0 346 -6.39523 0.19410 -6.26369 0.09076 1 343 -6.52543 0.27892 -6.35217 0.15848 1 344 -6.43054 0.22164 -6.33879 0.14740 1 345 -6.38694 0.18734 -6.30231 0.11834 1 346 -6.34871 0.15560 -6.24788 0.08070 No gap Forces in eV/Ang: 0 O -0.00036 0.01677 -0.37081 1 O 0.00077 0.08157 0.51836 2 O -0.46539 -0.00918 -0.66611 3 O 0.46564 -0.00920 -0.66579 4 O -0.00078 -0.05479 -0.04304 5 O -0.00062 0.06190 0.38513 6 O -0.01546 0.05795 -0.13616 7 O 0.01345 0.05745 -0.14273 8 O -0.01622 0.00724 -0.03352 9 O -0.00467 -0.05131 0.01490 10 O 0.00976 -0.00619 0.00129 11 O -0.01112 -0.00539 0.00086 12 O -0.00966 0.03288 0.01318 13 O -0.05580 -0.01823 0.02528 14 O -0.00022 -0.01241 -0.38731 15 O 0.00156 0.00707 0.31800 16 O -0.46149 0.00709 -0.66863 17 O 0.46168 0.00698 -0.66839 18 O 0.01231 -0.00829 0.03802 19 O -0.00244 -0.10627 0.36929 20 O -0.00685 -0.08660 -0.15457 21 O 0.00431 -0.08772 -0.16115 22 O 0.00609 -0.00404 -0.03883 23 O 0.00321 -0.00511 0.04122 24 O -0.01684 -0.00352 0.00352 25 O 0.02086 0.00117 0.02829 26 O 0.00902 0.02729 -0.02364 27 O -0.02650 0.03753 -0.00098 28 O 0.02596 0.01099 0.01431 29 O -0.00014 -0.00563 -0.35529 30 O 0.00134 -0.07817 0.51497 31 O -0.47891 0.00222 -0.67365 32 O 0.47892 0.00227 -0.67348 33 O 0.00086 0.02673 -0.03586 34 O -0.00237 0.00306 0.29536 35 O 0.06877 0.01053 -0.08491 36 O -0.06997 0.01142 -0.08972 37 O 0.00171 -0.03254 -0.01660 38 O -0.00489 -0.01114 -0.02046 39 O -0.04784 0.00437 0.01875 40 O 0.04298 -0.00108 0.01570 41 O 0.00245 -0.01119 -0.01598 42 O -0.03608 0.00202 0.00746 43 O 0.03734 -0.00067 0.00405 44 O 0.00018 -0.00190 1.47653 45 O 0.00021 -0.01149 1.53575 46 O 0.00015 0.01171 1.48443 47 Ru -0.00008 -0.00144 1.65103 48 Ru -0.00112 0.00334 -2.44142 49 Ru -0.00360 -0.04492 0.78674 50 Ru 0.00278 -0.01654 -0.27177 51 Ru -0.00333 0.03444 0.02090 52 Ru -0.00135 0.00360 0.01247 53 Ru -0.00508 0.00790 -0.04699 54 Ru -0.00432 -0.00129 0.07087 55 Ru -0.00000 0.00036 1.68320 56 Ru -0.00132 0.00239 -2.44147 57 Ru -0.00536 0.00740 0.32518 58 Ru 0.00211 0.03658 -0.34184 59 Ru 0.00189 -0.01775 0.00552 60 Ru 0.00690 0.00520 -0.00213 61 Ru -0.00689 -0.00574 0.06621 62 Ru 0.00002 0.00183 1.65562 63 Ru -0.00027 -0.00942 -2.55038 64 Ru -0.00507 0.02768 0.61521 65 Ru 0.00150 -0.00793 -0.23959 66 Ru 0.00449 -0.02565 0.00774 67 Ru -0.00006 -0.00239 -0.07293 68 O -0.02363 -0.00390 -0.01920 69 O 0.00243 -0.03665 0.04470 70 O -0.00089 0.00954 -0.00490 71 O 0.05222 -0.02467 0.01578 72 Ni -0.00077 0.01025 0.02712 73 Ni 0.00005 -0.02141 0.02112 74 Ni -0.00003 0.01314 -0.00925 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.195446 0.048644 20.148629 ( 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 -0.004154 0.001016 23.371350 ( 0.0000, 0.0000, 0.0000) 9 O 3.194888 0.131924 22.780330 ( 0.0000, 0.0000, 0.0000) 10 O 1.235841 1.544726 21.415526 ( 0.0000, 0.0000, 0.0000) 11 O 5.155740 1.544448 21.415628 ( 0.0000, 0.0000, 0.0000) 12 O -0.004020 0.118937 25.831866 ( 0.0000, 0.0000, 0.0000) 13 O 4.419611 1.600169 24.633697 ( 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 3.195353 3.110089 20.163468 ( 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 -0.003277 3.092936 23.344436 ( 0.0000, 0.0000, 0.0000) 23 O 3.195096 3.113009 22.620837 ( 0.0000, 0.0000, 0.0000) 24 O 1.246585 4.663798 21.388251 ( 0.0000, 0.0000, 0.0000) 25 O 5.144056 4.663281 21.384539 ( 0.0000, 0.0000, 0.0000) 26 O -0.006347 3.038916 25.835980 ( 0.0000, 0.0000, 0.0000) 27 O 4.420717 4.627505 24.562794 ( 0.0000, 0.0000, 0.0000) 28 O 1.964919 4.629990 24.558056 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194540 6.164617 20.125129 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006708 6.185243 23.287495 ( 0.0000, 0.0000, 0.0000) 38 O 3.197293 6.151387 22.698769 ( 0.0000, 0.0000, 0.0000) 39 O 1.235244 7.769709 21.402624 ( 0.0000, 0.0000, 0.0000) 40 O 5.157345 7.770933 21.399719 ( 0.0000, 0.0000, 0.0000) 41 O -0.007013 6.190205 25.697594 ( 0.0000, 0.0000, 0.0000) 42 O 4.417992 7.713051 24.553846 ( 0.0000, 0.0000, 0.0000) 43 O 1.968211 7.711996 24.553810 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001502 -0.020716 21.456207 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195478 1.539808 21.429491 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193248 -0.086585 24.710359 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003806 1.572742 24.757867 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002304 3.113845 21.437435 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195115 4.702460 21.423579 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192995 3.114119 24.895626 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001975 6.235924 21.451825 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192663 6.173543 24.831121 ( 0.0000, 0.0000, 0.0000) 68 O 3.187448 6.148792 26.514503 ( 0.0000, 0.0000, 0.0000) 69 O 3.184086 3.162949 26.572914 ( 0.0000, 0.0000, 0.0000) 70 O 3.190814 0.070653 26.397240 ( 0.0000, 0.0000, 0.0000) 71 O 1.966765 1.599507 24.630455 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004589 7.708109 24.572984 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004317 4.668426 24.571265 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196371 7.759954 21.427457 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:37:26 -3.30 +inf -524.238735 3 1 +2.3810 iter: 2 22:38:28 -3.63 -3.19 -524.514530 3 1 +2.3604 iter: 3 22:39:30 -3.69 -2.34 -524.254464 3 1 +2.2654 iter: 4 22:40:31 -4.32 -2.93 -524.227969 3 1 +2.3115 iter: 5 22:41:33 -5.08 -3.72 -524.226416 3 1 +2.3196 iter: 6 22:42:34 -5.36 -3.77 -524.225664 2 1 +2.3399 iter: 7 22:43:35 -5.76 -3.76 -524.225624 2 1 +2.3421 iter: 8 22:44:37 -5.96 -3.84 -524.226289 2 1 +2.3456 iter: 9 22:45:38 -6.26 -4.01 -524.225445 2 1 +2.3469 iter: 10 22:46:39 -6.38 -3.87 -524.226469 2 1 +2.3487 iter: 11 22:47:41 -6.50 -4.11 -524.226499 2 1 +2.3438 iter: 12 22:48:42 -6.67 -4.04 -524.225926 2 1 +2.3471 iter: 13 22:49:43 -6.40 -4.12 -524.226091 2 1 +2.3458 iter: 14 22:50:45 -6.57 -4.35 -524.226668 2 1 +2.3473 iter: 15 22:51:46 -6.73 -4.32 -524.226269 2 1 +2.3480 iter: 16 22:52:47 -7.33 -4.56 -524.226424 2 1 +2.3490 iter: 17 22:53:49 -7.78 -4.39 -524.226322 2 1 +2.3506 Converged after 17 iterations. Dipole moment: (-56.596938, -65.362437, -0.465889) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.345954) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000192) 1 O ( 0.000000, 0.000000, 0.020968) 2 O ( 0.000000, 0.000000, -0.009079) 3 O ( 0.000000, 0.000000, -0.009070) 4 O ( 0.000000, 0.000000, 0.014299) 5 O ( 0.000000, 0.000000, -0.006453) 6 O ( 0.000000, 0.000000, 0.001110) 7 O ( 0.000000, 0.000000, 0.001126) 8 O ( 0.000000, 0.000000, 0.019284) 9 O ( 0.000000, 0.000000, 0.020224) 10 O ( 0.000000, 0.000000, -0.002072) 11 O ( 0.000000, 0.000000, -0.002014) 12 O ( 0.000000, 0.000000, -0.204434) 13 O ( 0.000000, 0.000000, -0.012760) 14 O ( 0.000000, 0.000000, 0.003035) 15 O ( 0.000000, 0.000000, 0.024328) 16 O ( 0.000000, 0.000000, -0.007176) 17 O ( 0.000000, 0.000000, -0.007176) 18 O ( 0.000000, 0.000000, -0.002638) 19 O ( 0.000000, 0.000000, -0.008264) 20 O ( 0.000000, 0.000000, 0.001789) 21 O ( 0.000000, 0.000000, 0.001848) 22 O ( 0.000000, 0.000000, 0.021262) 23 O ( 0.000000, 0.000000, -0.015918) 24 O ( 0.000000, 0.000000, -0.004856) 25 O ( 0.000000, 0.000000, -0.004782) 26 O ( 0.000000, 0.000000, -0.189682) 27 O ( 0.000000, 0.000000, 0.003208) 28 O ( 0.000000, 0.000000, 0.002933) 29 O ( 0.000000, 0.000000, 0.000619) 30 O ( 0.000000, 0.000000, 0.022617) 31 O ( 0.000000, 0.000000, -0.009093) 32 O ( 0.000000, 0.000000, -0.009097) 33 O ( 0.000000, 0.000000, 0.034044) 34 O ( 0.000000, 0.000000, 0.004654) 35 O ( 0.000000, 0.000000, -0.000749) 36 O ( 0.000000, 0.000000, -0.000794) 37 O ( 0.000000, 0.000000, 0.035759) 38 O ( 0.000000, 0.000000, 0.023427) 39 O ( 0.000000, 0.000000, 0.013135) 40 O ( 0.000000, 0.000000, 0.013258) 41 O ( 0.000000, 0.000000, 0.147693) 42 O ( 0.000000, 0.000000, 0.012235) 43 O ( 0.000000, 0.000000, 0.012192) 44 O ( 0.000000, 0.000000, 0.140669) 45 O ( 0.000000, 0.000000, 0.125055) 46 O ( 0.000000, 0.000000, 0.138611) 47 Ru ( 0.000000, 0.000000, -0.171813) 48 Ru ( 0.000000, 0.000000, 0.519625) 49 Ru ( 0.000000, 0.000000, -0.125238) 50 Ru ( 0.000000, 0.000000, 0.003364) 51 Ru ( 0.000000, 0.000000, 0.091154) 52 Ru ( 0.000000, 0.000000, -0.109924) 53 Ru ( 0.000000, 0.000000, 0.018978) 54 Ru ( 0.000000, 0.000000, -0.971711) 55 Ru ( 0.000000, 0.000000, -0.093350) 56 Ru ( 0.000000, 0.000000, 0.487148) 57 Ru ( 0.000000, 0.000000, 0.001589) 58 Ru ( 0.000000, 0.000000, 0.025869) 59 Ru ( 0.000000, 0.000000, 0.071448) 60 Ru ( 0.000000, 0.000000, -0.198875) 61 Ru ( 0.000000, 0.000000, 0.000994) 62 Ru ( 0.000000, 0.000000, -0.110382) 63 Ru ( 0.000000, 0.000000, 0.634475) 64 Ru ( 0.000000, 0.000000, -0.117883) 65 Ru ( 0.000000, 0.000000, 0.025993) 66 Ru ( 0.000000, 0.000000, -0.163461) 67 Ru ( 0.000000, 0.000000, 0.030934) 68 O ( 0.000000, 0.000000, 0.016214) 69 O ( 0.000000, 0.000000, -0.005146) 70 O ( 0.000000, 0.000000, 0.012939) 71 O ( 0.000000, 0.000000, -0.013365) 72 Ni ( 0.000000, 0.000000, 0.580067) 73 Ni ( 0.000000, 0.000000, 0.444916) 74 Ni ( 0.000000, 0.000000, 1.013043) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +392.370412 Potential: -550.076437 External: +0.000000 XC: -390.770550 Entropy (-ST): -1.631670 Local: +25.066087 -------------------------- Free energy: -525.042157 Extrapolated: -524.226322 Dipole-layer corrected work functions: 5.654249, 7.067715 eV Spin contamination: 3.099527 electrons Fermi level: -6.36098 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48163 0.25656 -6.40301 0.20119 0 344 -6.47370 0.25177 -6.34370 0.15230 0 345 -6.45457 0.23942 -6.32046 0.13335 0 346 -6.39485 0.19462 -6.26281 0.09085 1 343 -6.52465 0.27903 -6.35140 0.15869 1 344 -6.43104 0.22277 -6.33769 0.14734 1 345 -6.38531 0.18684 -6.30117 0.11826 1 346 -6.34813 0.15597 -6.24681 0.08067 No gap Forces in eV/Ang: 0 O -0.00036 0.01663 -0.37199 1 O 0.00086 0.08180 0.51505 2 O -0.46515 -0.00900 -0.66640 3 O 0.46535 -0.00904 -0.66610 4 O -0.00154 -0.03675 -0.03683 5 O -0.00070 0.06537 0.39168 6 O -0.01859 0.05452 -0.13167 7 O 0.01676 0.05494 -0.13730 8 O -0.01448 -0.01047 -0.01333 9 O -0.00342 -0.03220 0.01861 10 O 0.01403 -0.00626 -0.00049 11 O -0.01313 -0.00490 0.00001 12 O -0.00935 0.01999 0.02872 13 O -0.00119 -0.01621 0.00923 14 O -0.00012 -0.01291 -0.38823 15 O 0.00115 0.00667 0.31758 16 O -0.46160 0.00715 -0.66894 17 O 0.46179 0.00708 -0.66872 18 O 0.00744 -0.00552 0.03913 19 O -0.00314 -0.10785 0.37672 20 O -0.00815 -0.08488 -0.15166 21 O 0.00584 -0.08683 -0.15784 22 O 0.00017 -0.00715 -0.02672 23 O 0.00338 0.00262 0.00064 24 O -0.01268 -0.00378 0.00535 25 O 0.01786 -0.00201 0.02161 26 O 0.00557 0.02208 0.00409 27 O -0.00582 0.02522 -0.01062 28 O 0.00205 0.01596 -0.00781 29 O -0.00017 -0.00557 -0.35575 30 O 0.00141 -0.07833 0.51369 31 O -0.47841 0.00200 -0.67382 32 O 0.47841 0.00205 -0.67365 33 O 0.00169 0.00928 -0.03444 34 O -0.00229 -0.00164 0.29547 35 O 0.07237 0.01053 -0.09210 36 O -0.07363 0.01133 -0.09700 37 O 0.00183 -0.02693 0.00812 38 O -0.00765 -0.03162 -0.00126 39 O -0.01265 0.00545 0.02345 40 O 0.01912 0.00052 0.02344 41 O 0.00289 -0.01284 -0.01346 42 O -0.00724 -0.00714 -0.00419 43 O 0.00374 -0.00857 -0.01242 44 O 0.00012 -0.00192 1.47952 45 O 0.00023 -0.01034 1.53766 46 O 0.00012 0.01116 1.48658 47 Ru -0.00005 -0.00147 1.65055 48 Ru -0.00096 0.00312 -2.44042 49 Ru -0.00385 -0.05048 0.78409 50 Ru 0.00250 -0.01773 -0.26611 51 Ru -0.00537 0.01309 -0.01752 52 Ru 0.00008 0.05534 0.01538 53 Ru -0.00615 0.00760 -0.01038 54 Ru -0.00485 0.02644 0.04197 55 Ru -0.00000 0.00015 1.68230 56 Ru -0.00120 0.00222 -2.44277 57 Ru -0.00424 0.00717 0.33841 58 Ru 0.00201 0.03654 -0.33804 59 Ru 0.00149 -0.00775 -0.01853 60 Ru 0.00454 -0.08120 0.00462 61 Ru -0.00340 -0.01080 0.03918 62 Ru 0.00002 0.00205 1.65441 63 Ru -0.00027 -0.00890 -2.54842 64 Ru -0.00533 0.03034 0.60578 65 Ru 0.00130 -0.00605 -0.23483 66 Ru 0.00225 -0.01180 -0.00979 67 Ru 0.00161 0.00189 -0.04631 68 O -0.02184 -0.00354 -0.01659 69 O 0.00380 -0.02696 0.06120 70 O 0.00024 0.00367 0.00499 71 O 0.01563 -0.01806 0.00700 72 Ni -0.00135 -0.00314 0.02427 73 Ni 0.00166 0.00522 -0.00097 74 Ni -0.00178 0.02376 -0.00686 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.195219 0.046243 20.148290 ( 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 -0.005033 0.001401 23.372509 ( 0.0000, 0.0000, 0.0000) 9 O 3.194679 0.130887 22.779758 ( 0.0000, 0.0000, 0.0000) 10 O 1.235916 1.544413 21.415721 ( 0.0000, 0.0000, 0.0000) 11 O 5.155435 1.544175 21.415879 ( 0.0000, 0.0000, 0.0000) 12 O -0.004736 0.121943 25.835280 ( 0.0000, 0.0000, 0.0000) 13 O 4.418760 1.600635 24.634271 ( 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 3.196036 3.109856 20.163401 ( 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 -0.003110 3.092133 23.344275 ( 0.0000, 0.0000, 0.0000) 23 O 3.195063 3.112661 22.620427 ( 0.0000, 0.0000, 0.0000) 24 O 1.246843 4.663366 21.387355 ( 0.0000, 0.0000, 0.0000) 25 O 5.144310 4.663245 21.384858 ( 0.0000, 0.0000, 0.0000) 26 O -0.005926 3.039444 25.836924 ( 0.0000, 0.0000, 0.0000) 27 O 4.419999 4.626874 24.564047 ( 0.0000, 0.0000, 0.0000) 28 O 1.965441 4.628307 24.560040 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194533 6.165791 20.124984 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005913 6.183248 23.286566 ( 0.0000, 0.0000, 0.0000) 38 O 3.197282 6.151428 22.699422 ( 0.0000, 0.0000, 0.0000) 39 O 1.234216 7.769664 21.403127 ( 0.0000, 0.0000, 0.0000) 40 O 5.158336 7.770550 21.400080 ( 0.0000, 0.0000, 0.0000) 41 O -0.006813 6.189452 25.697035 ( 0.0000, 0.0000, 0.0000) 42 O 4.417673 7.713336 24.554382 ( 0.0000, 0.0000, 0.0000) 43 O 1.968500 7.712391 24.554084 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001670 -0.020120 21.457411 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195386 1.540059 21.428867 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193104 -0.086118 24.708951 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004006 1.572851 24.760734 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002258 3.113519 21.437909 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195344 4.701909 21.423340 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192733 3.113929 24.899579 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001781 6.235194 21.451429 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192639 6.173554 24.828530 ( 0.0000, 0.0000, 0.0000) 68 O 3.185786 6.148236 26.512019 ( 0.0000, 0.0000, 0.0000) 69 O 3.183967 3.159919 26.576777 ( 0.0000, 0.0000, 0.0000) 70 O 3.190547 0.071622 26.395868 ( 0.0000, 0.0000, 0.0000) 71 O 1.967452 1.599602 24.630698 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004608 7.707211 24.573763 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004360 4.666967 24.572117 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196318 7.759690 21.427259 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:56:04 -3.24 +inf -524.523075 3 1 +2.3517 iter: 2 22:57:06 -2.00 -2.34 -557.020834 3 1 +1.7101 iter: 3 22:58:07 -2.16 -1.38 -524.344227 4 1 +1.8005 iter: 4 22:59:08 -2.76 -2.43 -524.186683 3 1 +2.1268 iter: 5 23:00:10 -3.20 -2.94 -524.224760 3 1 +2.1678 iter: 6 23:01:11 -3.63 -3.14 -524.233193 3 1 +2.2707 iter: 7 23:02:12 -4.12 -3.10 -524.231933 3 1 +2.3067 iter: 8 23:03:14 -4.63 -3.44 -524.238947 2 1 +2.3405 iter: 9 23:04:17 -4.82 -3.17 -524.236995 2 1 +2.3684 iter: 10 23:05:26 -4.93 -3.20 -524.226507 3 1 +2.3768 iter: 11 23:06:28 -5.31 -3.65 -524.235565 3 1 +2.4002 iter: 12 23:07:29 -5.09 -3.25 -524.225794 2 1 +2.4071 iter: 13 23:08:30 -5.44 -3.55 -524.228420 2 1 +2.3940 iter: 14 23:09:32 -5.82 -3.62 -524.226860 2 1 +2.3851 iter: 15 23:10:33 -5.99 -3.81 -524.227475 2 1 +2.3780 iter: 16 23:11:34 -5.84 -3.83 -524.226131 3 1 +2.3601 iter: 17 23:12:36 -5.76 -3.98 -524.227880 2 1 +2.3558 iter: 18 23:13:37 -6.01 -3.97 -524.226812 2 1 +2.3518 iter: 19 23:14:33 -6.09 -3.98 -524.227604 2 1 +2.3463 iter: 20 23:15:29 -6.49 -4.12 -524.227543 2 1 +2.3432 iter: 21 23:16:24 -6.60 -4.10 -524.227621 2 1 +2.3406 iter: 22 23:17:20 -6.64 -4.11 -524.227771 2 1 +2.3386 iter: 23 23:18:15 -6.31 -4.12 -524.228280 2 1 +2.3457 iter: 24 23:19:11 -6.08 -4.04 -524.227048 3 1 +2.3389 iter: 25 23:20:06 -6.01 -3.87 -524.228139 2 1 +2.3376 iter: 26 23:21:02 -6.45 -4.00 -524.227593 2 1 +2.3398 iter: 27 23:21:57 -6.26 -4.26 -524.227320 2 1 +2.3476 iter: 28 23:22:52 -6.49 -4.36 -524.227361 2 1 +2.3525 iter: 29 23:23:48 -6.72 -4.59 -524.227422 2 1 +2.3574 iter: 30 23:24:43 -6.74 -4.57 -524.227120 2 1 +2.3566 iter: 31 23:25:38 -6.82 -4.62 -524.227364 2 1 +2.3558 iter: 32 23:26:34 -7.73 -4.80 -524.227323 1 1 +2.3557 Converged after 32 iterations. Dipole moment: (-56.588383, -65.413198, -0.464713) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.353255) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000225) 1 O ( 0.000000, 0.000000, 0.020848) 2 O ( 0.000000, 0.000000, -0.009046) 3 O ( 0.000000, 0.000000, -0.009038) 4 O ( 0.000000, 0.000000, 0.014657) 5 O ( 0.000000, 0.000000, -0.006305) 6 O ( 0.000000, 0.000000, 0.001092) 7 O ( 0.000000, 0.000000, 0.001112) 8 O ( 0.000000, 0.000000, 0.018765) 9 O ( 0.000000, 0.000000, 0.019679) 10 O ( 0.000000, 0.000000, -0.002136) 11 O ( 0.000000, 0.000000, -0.002062) 12 O ( 0.000000, 0.000000, -0.202390) 13 O ( 0.000000, 0.000000, -0.012989) 14 O ( 0.000000, 0.000000, 0.002873) 15 O ( 0.000000, 0.000000, 0.024285) 16 O ( 0.000000, 0.000000, -0.007391) 17 O ( 0.000000, 0.000000, -0.007391) 18 O ( 0.000000, 0.000000, -0.002606) 19 O ( 0.000000, 0.000000, -0.008222) 20 O ( 0.000000, 0.000000, 0.001781) 21 O ( 0.000000, 0.000000, 0.001835) 22 O ( 0.000000, 0.000000, 0.021062) 23 O ( 0.000000, 0.000000, -0.016154) 24 O ( 0.000000, 0.000000, -0.004892) 25 O ( 0.000000, 0.000000, -0.004803) 26 O ( 0.000000, 0.000000, -0.188126) 27 O ( 0.000000, 0.000000, 0.003338) 28 O ( 0.000000, 0.000000, 0.003113) 29 O ( 0.000000, 0.000000, 0.000421) 30 O ( 0.000000, 0.000000, 0.022551) 31 O ( 0.000000, 0.000000, -0.009120) 32 O ( 0.000000, 0.000000, -0.009125) 33 O ( 0.000000, 0.000000, 0.034139) 34 O ( 0.000000, 0.000000, 0.004759) 35 O ( 0.000000, 0.000000, -0.000770) 36 O ( 0.000000, 0.000000, -0.000813) 37 O ( 0.000000, 0.000000, 0.036326) 38 O ( 0.000000, 0.000000, 0.023271) 39 O ( 0.000000, 0.000000, 0.013145) 40 O ( 0.000000, 0.000000, 0.013245) 41 O ( 0.000000, 0.000000, 0.153830) 42 O ( 0.000000, 0.000000, 0.012466) 43 O ( 0.000000, 0.000000, 0.012412) 44 O ( 0.000000, 0.000000, 0.139372) 45 O ( 0.000000, 0.000000, 0.124179) 46 O ( 0.000000, 0.000000, 0.137733) 47 Ru ( 0.000000, 0.000000, -0.167909) 48 Ru ( 0.000000, 0.000000, 0.514974) 49 Ru ( 0.000000, 0.000000, -0.124668) 50 Ru ( 0.000000, 0.000000, 0.003574) 51 Ru ( 0.000000, 0.000000, 0.092611) 52 Ru ( 0.000000, 0.000000, -0.111312) 53 Ru ( 0.000000, 0.000000, 0.019494) 54 Ru ( 0.000000, 0.000000, -0.968239) 55 Ru ( 0.000000, 0.000000, -0.096554) 56 Ru ( 0.000000, 0.000000, 0.487324) 57 Ru ( 0.000000, 0.000000, 0.001659) 58 Ru ( 0.000000, 0.000000, 0.026854) 59 Ru ( 0.000000, 0.000000, 0.068768) 60 Ru ( 0.000000, 0.000000, -0.197078) 61 Ru ( 0.000000, 0.000000, 0.001297) 62 Ru ( 0.000000, 0.000000, -0.115273) 63 Ru ( 0.000000, 0.000000, 0.629827) 64 Ru ( 0.000000, 0.000000, -0.118228) 65 Ru ( 0.000000, 0.000000, 0.026130) 66 Ru ( 0.000000, 0.000000, -0.165045) 67 Ru ( 0.000000, 0.000000, 0.029889) 68 O ( 0.000000, 0.000000, 0.015762) 69 O ( 0.000000, 0.000000, -0.004503) 70 O ( 0.000000, 0.000000, 0.013444) 71 O ( 0.000000, 0.000000, -0.013543) 72 Ni ( 0.000000, 0.000000, 0.589793) 73 Ni ( 0.000000, 0.000000, 0.450209) 74 Ni ( 0.000000, 0.000000, 1.011085) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +392.624245 Potential: -550.303154 External: +0.000000 XC: -390.798269 Entropy (-ST): -1.631663 Local: +25.065686 -------------------------- Free energy: -525.043154 Extrapolated: -524.227323 Dipole-layer corrected work functions: 5.654809, 7.064708 eV Spin contamination: 3.101900 electrons Fermi level: -6.35976 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48047 0.25660 -6.40171 0.20112 0 344 -6.47381 0.25259 -6.34328 0.15297 0 345 -6.45487 0.24045 -6.31845 0.13272 0 346 -6.39223 0.19349 -6.26135 0.09069 1 343 -6.52288 0.27878 -6.34995 0.15850 1 344 -6.43039 0.22320 -6.33645 0.14733 1 345 -6.38296 0.18592 -6.29983 0.11817 1 346 -6.34856 0.15735 -6.24571 0.08075 No gap Forces in eV/Ang: 0 O -0.00032 0.01681 -0.37252 1 O 0.00099 0.08350 0.51252 2 O -0.46551 -0.00887 -0.66557 3 O 0.46566 -0.00891 -0.66529 4 O 0.00004 -0.02296 -0.02248 5 O -0.00083 0.06380 0.39525 6 O -0.01938 0.05350 -0.13151 7 O 0.01768 0.05456 -0.13673 8 O -0.00933 -0.01369 -0.00471 9 O -0.00201 -0.01715 0.01061 10 O 0.01594 -0.00453 0.00077 11 O -0.01437 -0.00289 0.00098 12 O -0.00423 0.00462 0.01438 13 O 0.01924 -0.01309 0.00739 14 O -0.00011 -0.01315 -0.38817 15 O 0.00073 0.00631 0.31829 16 O -0.46228 0.00731 -0.66811 17 O 0.46245 0.00728 -0.66791 18 O 0.00288 -0.00396 0.03230 19 O -0.00373 -0.10983 0.37650 20 O -0.00834 -0.08432 -0.15133 21 O 0.00622 -0.08668 -0.15713 22 O -0.00182 -0.01137 -0.01925 23 O 0.00398 0.00600 -0.00840 24 O -0.00960 -0.00311 0.00909 25 O 0.01194 -0.00329 0.01770 26 O 0.00621 0.02985 0.01156 27 O -0.00055 0.01483 -0.01261 28 O -0.00156 0.01647 -0.02049 29 O -0.00021 -0.00568 -0.35596 30 O 0.00145 -0.07980 0.51282 31 O -0.47835 0.00173 -0.67315 32 O 0.47835 0.00176 -0.67297 33 O 0.00229 -0.00198 -0.02086 34 O -0.00199 -0.00082 0.29138 35 O 0.07228 0.01024 -0.09394 36 O -0.07360 0.01089 -0.09896 37 O -0.00225 -0.01965 0.00578 38 O -0.00778 -0.04069 -0.00202 39 O 0.00410 0.00626 0.02219 40 O 0.00450 0.00157 0.02586 41 O 0.00324 -0.01158 -0.00312 42 O 0.00069 -0.00741 -0.00514 43 O -0.00608 -0.00601 -0.01516 44 O 0.00007 -0.00146 1.48002 45 O 0.00025 -0.00936 1.53712 46 O 0.00009 0.01009 1.48628 47 Ru -0.00002 -0.00146 1.65176 48 Ru -0.00086 0.00191 -2.44116 49 Ru -0.00433 -0.06165 0.78014 50 Ru 0.00219 -0.01870 -0.26727 51 Ru -0.00486 -0.00442 -0.01960 52 Ru 0.00140 0.02180 0.01995 53 Ru -0.00466 -0.00759 0.00457 54 Ru -0.00245 0.02804 -0.00336 55 Ru -0.00002 -0.00015 1.68313 56 Ru -0.00108 0.00287 -2.44511 57 Ru -0.00250 0.00802 0.33387 58 Ru 0.00199 0.03493 -0.34187 59 Ru 0.00208 -0.00681 -0.01611 60 Ru 0.00445 -0.05762 0.00020 61 Ru -0.00387 -0.00826 0.03431 62 Ru 0.00003 0.00233 1.65456 63 Ru -0.00028 -0.00836 -2.54842 64 Ru -0.00562 0.03787 0.60581 65 Ru 0.00139 -0.00294 -0.23274 66 Ru 0.00081 0.00031 0.00007 67 Ru 0.00289 0.00943 -0.02858 68 O -0.01707 -0.00626 -0.01661 69 O 0.00559 -0.02437 0.05693 70 O 0.00140 0.00395 0.01232 71 O -0.00186 -0.01117 0.00840 72 Ni -0.00245 0.00314 0.01489 73 Ni 0.00225 0.00548 -0.01736 74 Ni -0.00189 0.02244 -0.00953 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O RuO Ru O O ONi O Ru RuO 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 3.194983 0.043470 20.147494 ( 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 -0.006149 0.001347 23.373685 ( 0.0000, 0.0000, 0.0000) 9 O 3.194413 0.129773 22.779351 ( 0.0000, 0.0000, 0.0000) 10 O 1.236274 1.544004 21.415953 ( 0.0000, 0.0000, 0.0000) 11 O 5.154846 1.543844 21.416172 ( 0.0000, 0.0000, 0.0000) 12 O -0.005576 0.125477 25.839374 ( 0.0000, 0.0000, 0.0000) 13 O 4.418187 1.600956 24.634967 ( 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 3.196819 3.109519 20.163831 ( 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 -0.002971 3.091167 23.343721 ( 0.0000, 0.0000, 0.0000) 23 O 3.195108 3.112419 22.619668 ( 0.0000, 0.0000, 0.0000) 24 O 1.246919 4.662822 21.386521 ( 0.0000, 0.0000, 0.0000) 25 O 5.144817 4.663129 21.385485 ( 0.0000, 0.0000, 0.0000) 26 O -0.005314 3.040669 25.838361 ( 0.0000, 0.0000, 0.0000) 27 O 4.419177 4.626299 24.565217 ( 0.0000, 0.0000, 0.0000) 28 O 1.966039 4.626664 24.561791 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194575 6.166820 20.124572 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005077 6.180701 23.285396 ( 0.0000, 0.0000, 0.0000) 38 O 3.197127 6.150292 22.700341 ( 0.0000, 0.0000, 0.0000) 39 O 1.233217 7.769733 21.404081 ( 0.0000, 0.0000, 0.0000) 40 O 5.159433 7.770152 21.400970 ( 0.0000, 0.0000, 0.0000) 41 O -0.006529 6.188342 25.696410 ( 0.0000, 0.0000, 0.0000) 42 O 4.417279 7.713540 24.554899 ( 0.0000, 0.0000, 0.0000) 43 O 1.968740 7.712766 24.554107 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001939 -0.019676 21.458469 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195320 1.540229 21.428594 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192864 -0.085914 24.707570 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004246 1.573442 24.763571 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002158 3.112989 21.438209 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195692 4.700756 21.423019 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192358 3.113611 24.904759 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001560 6.234467 21.451137 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192682 6.173780 24.825239 ( 0.0000, 0.0000, 0.0000) 68 O 3.183626 6.147417 26.508812 ( 0.0000, 0.0000, 0.0000) 69 O 3.183945 3.156021 26.582096 ( 0.0000, 0.0000, 0.0000) 70 O 3.190270 0.072827 26.394542 ( 0.0000, 0.0000, 0.0000) 71 O 1.968148 1.599584 24.631046 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004693 7.706356 24.574891 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004359 4.665399 24.572618 ( 0.0000, 0.0000, 2.8000) 74 Ni 3.196226 7.759789 21.426921 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:28:38 -3.19 +inf -524.246036 2 1 +2.3634 iter: 2 23:29:33 -3.36 -3.07 -525.205682 3 1 +2.4302 iter: 3 23:30:29 -3.38 -2.07 -524.234101 3 1 +2.3405 iter: 4 23:31:24 -4.17 -3.23 -524.230816 2 1 +2.3380 iter: 5 23:32:20 -4.61 -3.60 -524.229218 3 1 +2.3370 iter: 6 23:33:15 -4.98 -3.81 -524.228701 3 1 +2.3643 iter: 7 23:34:11 -5.41 -3.62 -524.228286 3 1 +2.3628 iter: 8 23:35:06 -5.66 -3.86 -524.228678 2 1 +2.3668 iter: 9 23:36:02 -5.95 -4.00 -524.227886 2 1 +2.3685 iter: 10 23:36:57 -6.45 -3.76 -524.228662 2 1 +2.3708 iter: 11 23:37:53 -6.13 -3.87 -524.230091 2 1 +2.3630 iter: 12 23:38:48 -6.25 -3.74 -524.228376 2 1 +2.3668 iter: 13 23:39:43 -6.49 -3.99 -524.228552 2 1 +2.3628 iter: 14 23:40:39 -6.73 -4.07 -524.229186 2 1 +2.3656 iter: 15 23:41:34 -6.71 -4.22 -524.228595 2 1 +2.3644 iter: 16 23:42:29 -6.34 -4.32 -524.229140 2 1 +2.3675 iter: 17 23:43:25 -6.79 -4.31 -524.228548 2 1 +2.3711 iter: 18 23:44:20 -6.66 -4.10 -524.229539 2 1 +2.3690 iter: 19 23:45:16 -6.88 -4.10 -524.228927 2 1 +2.3679 iter: 20 23:46:11 -7.26 -4.59 -524.228924 2 1 +2.3677 iter: 21 23:47:07 -7.74 -4.79 -524.228962 2 1 +2.3684 Converged after 21 iterations. Dipole moment: (-56.573089, -65.389316, -0.464414) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.365228) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000266) 1 O ( 0.000000, 0.000000, 0.020908) 2 O ( 0.000000, 0.000000, -0.009180) 3 O ( 0.000000, 0.000000, -0.009174) 4 O ( 0.000000, 0.000000, 0.014969) 5 O ( 0.000000, 0.000000, -0.006280) 6 O ( 0.000000, 0.000000, 0.001097) 7 O ( 0.000000, 0.000000, 0.001122) 8 O ( 0.000000, 0.000000, 0.018893) 9 O ( 0.000000, 0.000000, 0.019310) 10 O ( 0.000000, 0.000000, -0.002226) 11 O ( 0.000000, 0.000000, -0.002134) 12 O ( 0.000000, 0.000000, -0.203584) 13 O ( 0.000000, 0.000000, -0.013260) 14 O ( 0.000000, 0.000000, 0.002807) 15 O ( 0.000000, 0.000000, 0.024380) 16 O ( 0.000000, 0.000000, -0.007692) 17 O ( 0.000000, 0.000000, -0.007691) 18 O ( 0.000000, 0.000000, -0.002580) 19 O ( 0.000000, 0.000000, -0.008294) 20 O ( 0.000000, 0.000000, 0.001787) 21 O ( 0.000000, 0.000000, 0.001835) 22 O ( 0.000000, 0.000000, 0.021297) 23 O ( 0.000000, 0.000000, -0.016468) 24 O ( 0.000000, 0.000000, -0.004955) 25 O ( 0.000000, 0.000000, -0.004853) 26 O ( 0.000000, 0.000000, -0.189120) 27 O ( 0.000000, 0.000000, 0.003326) 28 O ( 0.000000, 0.000000, 0.003142) 29 O ( 0.000000, 0.000000, 0.000328) 30 O ( 0.000000, 0.000000, 0.022648) 31 O ( 0.000000, 0.000000, -0.009307) 32 O ( 0.000000, 0.000000, -0.009312) 33 O ( 0.000000, 0.000000, 0.034082) 34 O ( 0.000000, 0.000000, 0.004809) 35 O ( 0.000000, 0.000000, -0.000771) 36 O ( 0.000000, 0.000000, -0.000811) 37 O ( 0.000000, 0.000000, 0.036996) 38 O ( 0.000000, 0.000000, 0.023115) 39 O ( 0.000000, 0.000000, 0.013219) 40 O ( 0.000000, 0.000000, 0.013259) 41 O ( 0.000000, 0.000000, 0.155358) 42 O ( 0.000000, 0.000000, 0.012673) 43 O ( 0.000000, 0.000000, 0.012599) 44 O ( 0.000000, 0.000000, 0.140396) 45 O ( 0.000000, 0.000000, 0.125458) 46 O ( 0.000000, 0.000000, 0.139037) 47 Ru ( 0.000000, 0.000000, -0.167517) 48 Ru ( 0.000000, 0.000000, 0.518374) 49 Ru ( 0.000000, 0.000000, -0.125433) 50 Ru ( 0.000000, 0.000000, 0.003652) 51 Ru ( 0.000000, 0.000000, 0.094827) 52 Ru ( 0.000000, 0.000000, -0.111972) 53 Ru ( 0.000000, 0.000000, 0.019660) 54 Ru ( 0.000000, 0.000000, -0.973795) 55 Ru ( 0.000000, 0.000000, -0.100084) 56 Ru ( 0.000000, 0.000000, 0.493892) 57 Ru ( 0.000000, 0.000000, 0.001648) 58 Ru ( 0.000000, 0.000000, 0.027648) 59 Ru ( 0.000000, 0.000000, 0.067225) 60 Ru ( 0.000000, 0.000000, -0.195138) 61 Ru ( 0.000000, 0.000000, 0.001546) 62 Ru ( 0.000000, 0.000000, -0.120491) 63 Ru ( 0.000000, 0.000000, 0.633233) 64 Ru ( 0.000000, 0.000000, -0.119646) 65 Ru ( 0.000000, 0.000000, 0.026447) 66 Ru ( 0.000000, 0.000000, -0.166515) 67 Ru ( 0.000000, 0.000000, 0.029211) 68 O ( 0.000000, 0.000000, 0.015255) 69 O ( 0.000000, 0.000000, -0.003755) 70 O ( 0.000000, 0.000000, 0.013664) 71 O ( 0.000000, 0.000000, -0.013711) 72 Ni ( 0.000000, 0.000000, 0.597992) 73 Ni ( 0.000000, 0.000000, 0.452901) 74 Ni ( 0.000000, 0.000000, 1.010529) Energy contributions relative to reference atoms: (reference = -2816626.798928) Kinetic: +392.813459 Potential: -550.461013 External: +0.000000 XC: -390.833944 Entropy (-ST): -1.629918 Local: +25.067495 -------------------------- Free energy: -525.043921 Extrapolated: -524.228962 Dipole-layer corrected work functions: 5.654730, 7.063722 eV Spin contamination: 3.123054 electrons Fermi level: -6.35923 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.48067 0.25703 -6.40090 0.20090 0 344 -6.47409 0.25309 -6.34301 0.15318 0 345 -6.45558 0.24127 -6.31789 0.13270 0 346 -6.39039 0.19243 -6.26042 0.09043 1 343 -6.52252 0.27886 -6.34945 0.15853 1 344 -6.43058 0.22373 -6.33541 0.14691 1 345 -6.38198 0.18554 -6.29956 0.11837 1 346 -6.34917 0.15830 -6.24435 0.08024 No gap Forces in eV/Ang: 0 O -0.00032 0.01702 -0.37269 1 O 0.00116 0.08366 0.51042 2 O -0.46555 -0.00884 -0.66666 3 O 0.46565 -0.00890 -0.66641 4 O 0.00311 0.00480 -0.00239 5 O -0.00145 0.06378 0.40257 6 O -0.02070 0.05187 -0.13046 7 O 0.01919 0.05408 -0.13488 8 O -0.00080 -0.01189 0.00699 9 O 0.00008 -0.00466 0.00264 10 O 0.01322 -0.00475 -0.00148 11 O -0.01086 -0.00338 -0.00189 12 O 0.00686 -0.01576 0.00127 13 O 0.03321 -0.00325 0.00285 14 O -0.00005 -0.01347 -0.38739 15 O 0.00025 0.00603 0.32073 16 O -0.46242 0.00750 -0.66921 17 O 0.46259 0.00753 -0.66903 18 O -0.00271 -0.00425 0.01276 19 O -0.00428 -0.11270 0.37950 20 O -0.00859 -0.08346 -0.15108 21 O 0.00675 -0.08659 -0.15639 22 O -0.00377 -0.01840 -0.00685 23 O 0.00419 0.00441 -0.00972 24 O -0.00201 -0.00295 0.00889 25 O 0.00236 -0.00597 0.00679 26 O 0.00630 0.02851 0.01266 27 O 0.01160 -0.00385 -0.01425 28 O -0.00983 0.01220 -0.03391 29 O -0.00026 -0.00567 -0.35502 30 O 0.00148 -0.07982 0.51172 31 O -0.47848 0.00153 -0.67433 32 O 0.47848 0.00156 -0.67414 33 O 0.00327 -0.01777 -0.00373 34 O -0.00178 -0.00092 0.28976 35 O 0.07453 0.00926 -0.09949 36 O -0.07588 0.00962 -0.10472 37 O -0.00505 -0.00301 0.02549 38 O -0.00801 -0.03068 -0.00341 39 O 0.02126 0.00552 0.01716 40 O -0.01682 0.00253 0.02461 41 O 0.00333 -0.00696 0.00687 42 O 0.01849 -0.00760 -0.01069 43 O -0.02502 -0.00230 -0.02212 44 O 0.00001 -0.00151 1.47926 45 O 0.00026 -0.00854 1.53594 46 O 0.00006 0.00975 1.48492 47 Ru 0.00001 -0.00148 1.65237 48 Ru -0.00069 0.00130 -2.44219 49 Ru -0.00475 -0.06823 0.77644 50 Ru 0.00187 -0.01981 -0.26545 51 Ru -0.00157 -0.01634 -0.02355 52 Ru 0.00172 -0.00470 0.01432 53 Ru -0.00127 -0.01317 0.02617 54 Ru 0.00046 0.02459 -0.02662 55 Ru -0.00003 -0.00037 1.68321 56 Ru -0.00092 0.00303 -2.44678 57 Ru -0.00108 0.00776 0.33526 58 Ru 0.00193 0.03425 -0.34249 59 Ru 0.00214 -0.00230 -0.02200 60 Ru 0.00088 -0.03934 -0.00317 61 Ru 0.00193 0.00041 0.04451 62 Ru 0.00003 0.00253 1.65426 63 Ru -0.00030 -0.00783 -2.54827 64 Ru -0.00584 0.04169 0.60457 65 Ru 0.00138 -0.00069 -0.23057 66 Ru 0.00183 0.00618 -0.00076 67 Ru 0.00157 0.00879 -0.01259 68 O -0.00504 -0.00881 -0.00781 69 O 0.00948 -0.00769 0.01237 70 O 0.00201 -0.00209 0.01594 71 O -0.02195 -0.00012 0.00628 72 Ni -0.00270 -0.00461 0.00382 73 Ni 0.00197 0.01684 -0.02696 74 Ni -0.00140 0.01206 -0.00990 Writing to Ni-AC_H-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 35.002 35.002 0.1% | Symmetrize density: 0.000 0.000 0.0% | Forces: 167.650 167.650 0.5% | Hamiltonian: 7.750 0.008 0.0% | Atomic: 0.006 0.006 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.007 0.007 0.0% | Communicate: 3.922 3.922 0.0% | Hartree integrate/restrict: 0.072 0.072 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.782 0.680 0.0% | Communicate bwd 0: 0.204 0.204 0.0% | Communicate bwd 1: 0.206 0.206 0.0% | Communicate fwd 0: 0.192 0.192 0.0% | Communicate fwd 1: 0.214 0.214 0.0% | fft: 0.130 0.130 0.0% | fft2: 0.157 0.157 0.0% | XC 3D grid: 1.943 1.943 0.0% | vbar: 0.009 0.009 0.0% | LCAO initialization: 50.372 4.277 0.0% | LCAO eigensolver: 22.318 0.025 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.602 7.602 0.0% | Orbital Layouts: 14.628 14.628 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.062 0.062 0.0% | LCAO to grid: 20.288 20.288 0.1% | Set positions (LCAO WFS): 3.489 2.809 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: 0.368 0.368 0.0% | mktci: 0.306 0.306 0.0% | Redistribute: 0.014 0.014 0.0% | SCF-cycle: 31819.872 24.335 0.1% | Davidson: 31323.156 4714.664 14.4% |-----| Apply hamiltonian: 582.478 582.478 1.8% || Subspace diag: 4960.401 0.297 0.0% | calc_h_matrix: 1773.851 1250.262 3.8% |-| Apply hamiltonian: 523.588 523.588 1.6% || diagonalize: 256.778 256.778 0.8% | rotate_psi: 2929.476 2929.476 9.0% |---| calc. matrices: 12624.928 9075.576 27.7% |----------| Apply hamiltonian: 3549.352 3549.352 10.8% |---| diagonalize: 2650.950 2650.950 8.1% |--| rotate_psi: 5789.735 5789.735 17.7% |------| Density: 68.581 0.017 0.0% | Atomic density matrices: 10.513 10.513 0.0% | Mix: 3.394 3.394 0.0% | Multipole moments: 0.640 0.640 0.0% | Pseudo density: 54.018 54.002 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 322.712 0.341 0.0% | Atomic: 0.252 0.248 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.303 0.303 0.0% | Communicate: 161.140 161.140 0.5% | Hartree integrate/restrict: 3.002 3.002 0.0% | Poisson: 75.096 28.827 0.1% | Communicate bwd 0: 8.816 8.816 0.0% | Communicate bwd 1: 8.707 8.707 0.0% | Communicate fwd 0: 8.013 8.013 0.0% | Communicate fwd 1: 8.771 8.771 0.0% | fft: 5.527 5.527 0.0% | fft2: 6.437 6.437 0.0% | XC 3D grid: 82.183 82.183 0.3% | vbar: 0.395 0.395 0.0% | Orthonormalize: 81.088 0.012 0.0% | calc_s_matrix: 13.834 13.834 0.0% | inverse-cholesky: 33.326 33.326 0.1% | projections: 0.002 0.002 0.0% | rotate_psi_s: 33.914 33.914 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 635.687 635.687 1.9% || ------------------------------------------------------------------- Total: 32716.349 100.0% Memory usage: 533.80 MiB Date: Fri Jun 10 23:47:22 2022