___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Mon Jun 13 17:37:31 2022 Arch: x86_64 Pid: 55736 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: -2978342.916744 Spin-polarized calculation. Magnetic moment: 2.800000 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: 103.91 MiB Calculator: 232.16 MiB Density: 6.66 MiB Arrays: 2.10 MiB Localized functions: 3.98 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 223.67 MiB Arrays psit_nG: 146.60 MiB Eigensolver: 76.00 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1344 Number of bands in calculation: 417 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 417 bands from LCAO basis set O Ni O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203323 -0.000957 20.179068 ( 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 -0.005336 -0.020674 23.363526 ( 0.0000, 0.0000, 0.0000) 9 O 3.200195 -0.002489 22.723984 ( 0.0000, 0.0000, 0.0000) 10 O 1.249557 1.549826 21.416577 ( 0.0000, 0.0000, 0.0000) 11 O 5.155851 1.550751 21.413828 ( 0.0000, 0.0000, 0.0000) 12 O -0.010255 0.005366 25.767526 ( 0.0000, 0.0000, 0.0000) 13 O 4.412519 1.556959 24.616333 ( 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 3.202666 3.107579 20.181016 ( 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 -0.004159 3.108946 23.353428 ( 0.0000, 0.0000, 0.0000) 23 O 3.200172 3.107375 22.716737 ( 0.0000, 0.0000, 0.0000) 24 O 1.250069 4.664564 21.414467 ( 0.0000, 0.0000, 0.0000) 25 O 5.156145 4.663402 21.412006 ( 0.0000, 0.0000, 0.0000) 26 O -0.005443 3.106808 25.823279 ( 0.0000, 0.0000, 0.0000) 27 O 4.412425 4.652383 24.627726 ( 0.0000, 0.0000, 0.0000) 28 O 1.961543 4.654338 24.615901 ( 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 3.205684 6.217067 20.176803 ( 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 -0.006951 6.227946 23.364140 ( 0.0000, 0.0000, 0.0000) 38 O 3.201011 6.216581 22.725492 ( 0.0000, 0.0000, 0.0000) 39 O 1.250377 7.768559 21.413413 ( 0.0000, 0.0000, 0.0000) 40 O 5.155995 7.769749 21.410786 ( 0.0000, 0.0000, 0.0000) 41 O 4.406832 7.771004 24.653772 ( 0.0000, 0.0000, 0.0000) 42 O 1.966327 7.768933 24.639060 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005364 -0.003187 21.416134 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203981 1.551902 21.456466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184824 0.000398 24.837936 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012522 1.570441 24.674308 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005439 3.107532 21.409094 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204572 4.664234 21.455939 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185302 3.105439 24.835075 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.011924 4.640119 24.676949 ( 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 0.004984 6.216877 21.416657 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204687 7.769861 21.457313 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186220 6.213233 24.842379 ( 0.0000, 0.0000, 0.0000) 69 O 3.189293 6.184752 26.541873 ( 0.0000, 0.0000, 0.0000) 70 O 3.185107 3.084197 26.532773 ( 0.0000, 0.0000, 0.0000) 71 O 3.186080 0.037111 26.536906 ( 0.0000, 0.0000, 0.0000) 72 O 1.959641 1.555532 24.610564 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.012499 7.770322 24.681742 ( 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 17:39:36 +0.44 +inf -634.592806 3 1 +0.0968 iter: 2 17:40:39 +0.62 -1.10 -1215.158365 36 1 +0.0578 iter: 3 17:41:42 -0.12 -0.80 -604.991444 38 1 +0.0459 iter: 4 17:42:45 -0.54 -1.13 -565.580262 36 1 +1.8130 iter: 5 17:43:48 -0.58 -1.24 -551.455976 35 1 +2.5289 iter: 6 17:44:51 -1.10 -1.34 -536.886755 35 1 +0.3510 iter: 7 17:45:53 -1.20 -1.42 -583.640797 3 1 +1.7170 iter: 8 17:46:57 -1.09 -1.22 -552.098565 4 1 +0.9396 iter: 9 17:48:00 -1.31 -1.30 -541.042829 4 1 +2.0915 iter: 10 17:49:02 -1.51 -1.39 -531.604391 4 1 +1.6220 iter: 11 17:50:05 -1.60 -1.48 -526.002601 37 1 +1.0899 iter: 12 17:51:08 -2.18 -1.57 -528.073327 4 1 +1.3906 iter: 13 17:52:11 -2.20 -1.54 -528.197734 3 1 +1.1680 iter: 14 17:53:12 -1.62 -1.56 -559.854589 3 1 +0.3389 iter: 15 17:54:15 -1.75 -1.31 -524.782509 3 1 +0.9413 iter: 16 17:55:18 -2.39 -1.66 -526.783585 3 1 +0.9058 iter: 17 17:56:21 -2.21 -1.64 -525.541974 37 1 +0.9981 iter: 18 17:57:24 -2.12 -1.67 -525.385642 4 1 +1.2784 iter: 19 17:58:27 -2.50 -1.83 -523.928006 4 1 +1.0103 iter: 20 17:59:30 -2.33 -1.90 -527.028790 4 1 +0.8875 iter: 21 18:00:33 -2.48 -1.85 -524.136908 3 1 +1.0627 iter: 22 18:01:36 -2.94 -2.24 -525.149657 4 1 +1.0370 iter: 23 18:02:39 -2.89 -2.03 -524.007828 3 1 +0.9933 iter: 24 18:03:42 -3.22 -2.30 -523.981022 3 1 +0.9213 iter: 25 18:04:44 -3.57 -2.33 -523.934695 3 1 +0.9894 iter: 26 18:05:47 -3.92 -2.48 -523.845671 3 1 +0.9723 iter: 27 18:06:50 -4.07 -2.68 -523.844355 3 1 +0.9480 iter: 28 18:07:53 -4.11 -2.79 -523.847965 3 1 +0.9391 iter: 29 18:08:56 -4.06 -2.89 -523.899362 2 1 +0.9303 iter: 30 18:09:58 -4.25 -2.71 -523.855883 3 1 +0.9105 iter: 31 18:11:01 -4.20 -2.73 -523.839260 3 1 +0.8893 iter: 32 18:12:04 -4.42 -3.07 -523.850283 3 1 +0.8888 iter: 33 18:13:06 -4.52 -3.11 -523.839527 3 1 +0.8697 iter: 34 18:14:09 -4.85 -3.21 -523.839334 2 1 +0.8587 iter: 35 18:15:12 -4.96 -3.17 -523.844199 2 1 +0.8486 iter: 36 18:16:15 -5.05 -3.27 -523.847864 3 1 +0.8378 iter: 37 18:17:17 -5.18 -3.31 -523.843317 3 1 +0.8178 iter: 38 18:18:19 -5.04 -3.35 -523.848167 3 1 +0.7894 iter: 39 18:19:22 -5.14 -3.44 -523.849454 2 1 +0.7779 iter: 40 18:20:25 -5.52 -3.94 -523.849237 2 1 +0.7661 iter: 41 18:21:27 -5.87 -3.84 -523.850229 2 1 +0.7576 iter: 42 18:22:30 -6.17 -4.06 -523.851459 2 1 +0.7507 iter: 43 18:23:33 -6.63 -4.00 -523.850859 2 1 +0.7467 iter: 44 18:24:36 -6.46 -4.08 -523.851633 2 1 +0.7353 iter: 45 18:25:39 -6.07 -4.20 -523.852764 2 1 +0.7186 iter: 46 18:26:42 -6.06 -4.16 -523.853179 2 1 +0.7062 iter: 47 18:27:45 -6.23 -4.22 -523.852644 2 1 +0.6961 iter: 48 18:28:47 -6.47 -4.41 -523.853003 2 1 +0.6887 iter: 49 18:29:50 -6.63 -4.45 -523.852997 2 1 +0.6829 iter: 50 18:30:53 -6.72 -4.43 -523.853300 2 1 +0.6749 iter: 51 18:31:56 -6.56 -4.58 -523.853983 2 1 +0.6641 iter: 52 18:32:59 -6.54 -4.64 -523.854297 2 1 +0.6557 iter: 53 18:34:02 -6.78 -4.61 -523.854374 1 1 +0.6525 iter: 54 18:35:04 -6.38 -4.54 -523.855324 2 1 +0.6321 iter: 55 18:36:07 -6.16 -4.57 -523.856137 2 1 +0.6184 iter: 56 18:37:09 -6.09 -4.56 -523.857088 2 1 +0.5969 iter: 57 18:38:12 -5.99 -4.53 -523.857472 1 1 +0.5830 iter: 58 18:39:15 -6.18 -4.67 -523.856086 2 1 +0.5938 iter: 59 18:40:18 -6.23 -4.44 -523.854670 2 1 +0.6117 iter: 60 18:41:20 -6.47 -4.23 -523.854763 2 1 +0.6187 iter: 61 18:42:23 -6.74 -4.37 -523.855093 2 1 +0.6168 iter: 62 18:43:26 -6.43 -4.40 -523.856446 2 1 +0.5990 iter: 63 18:44:29 -5.77 -4.39 -523.858719 2 1 +0.5570 iter: 64 18:45:31 -5.51 -4.67 -523.860335 2 1 +0.5254 iter: 65 18:46:34 -5.56 -4.65 -523.862685 2 1 +0.5019 iter: 66 18:47:37 -5.53 -4.08 -523.858189 2 1 +0.5379 iter: 67 18:48:39 -5.75 -4.53 -523.861017 2 1 +0.5105 iter: 68 18:49:42 -5.69 -4.61 -523.863054 2 1 +0.4752 iter: 69 18:50:44 -5.59 -4.52 -523.864055 2 1 +0.4542 iter: 70 18:51:47 -5.87 -4.52 -523.862746 2 1 +0.4633 iter: 71 18:52:50 -6.59 -4.48 -523.862835 2 1 +0.4621 iter: 72 18:53:52 -5.82 -4.46 -523.859608 2 1 +0.4979 iter: 73 18:54:55 -5.69 -4.52 -523.864057 2 1 +0.4696 iter: 74 18:55:57 -5.58 -3.84 -523.858887 2 1 +0.5135 iter: 75 18:57:00 -5.72 -4.47 -523.861555 2 1 +0.4915 iter: 76 18:58:02 -5.64 -4.66 -523.863632 2 1 +0.4578 iter: 77 18:59:05 -5.97 -4.47 -523.862540 2 1 +0.4618 iter: 78 19:00:08 -5.92 -4.32 -523.864221 2 1 +0.4378 iter: 79 19:01:10 -5.38 -4.26 -523.867774 2 1 +0.3828 iter: 80 19:02:13 -5.37 -4.12 -523.868629 2 1 +0.3663 iter: 81 19:03:15 -5.52 -4.12 -523.866909 2 1 +0.3868 iter: 82 19:04:18 -5.90 -4.23 -523.865552 2 1 +0.4030 iter: 83 19:05:20 -6.07 -4.48 -523.865039 2 1 +0.4163 iter: 84 19:06:23 -6.35 -4.54 -523.864969 1 1 +0.4210 iter: 85 19:07:25 -6.53 -4.54 -523.865470 2 1 +0.4127 iter: 86 19:08:27 -6.05 -4.30 -523.867709 2 1 +0.3874 iter: 87 19:09:30 -5.72 -4.34 -523.864898 2 1 +0.4154 iter: 88 19:10:31 -5.49 -4.19 -523.868901 2 1 +0.3758 iter: 89 19:11:33 -5.50 -4.58 -523.871330 2 1 +0.3471 iter: 90 19:12:36 -5.49 -4.38 -523.873079 2 1 +0.3205 iter: 91 19:13:38 -5.45 -4.34 -523.869267 2 1 +0.3523 iter: 92 19:14:41 -5.58 -4.20 -523.867268 2 1 +0.3780 iter: 93 19:15:44 -6.03 -4.23 -523.867922 2 1 +0.3790 iter: 94 19:16:46 -5.93 -4.42 -523.865612 2 1 +0.4017 iter: 95 19:17:49 -5.64 -4.41 -523.863065 2 1 +0.4346 iter: 96 19:18:51 -5.26 -4.37 -523.857147 2 1 +0.4964 iter: 97 19:19:53 -5.20 -4.48 -523.862226 2 1 +0.4784 iter: 98 19:20:56 -5.42 -4.27 -523.863810 2 1 +0.4446 iter: 99 19:21:59 -5.82 -3.83 -523.862531 2 1 +0.4583 iter: 100 19:23:01 -5.36 -4.62 -523.868211 2 1 +0.4015 iter: 101 19:24:04 -5.32 -4.50 -523.869276 2 1 +0.3776 iter: 102 19:25:06 -5.15 -4.56 -523.861837 2 1 +0.4346 iter: 103 19:26:08 -5.40 -4.53 -523.866685 2 1 +0.4092 iter: 104 19:27:11 -5.61 -4.66 -523.869149 2 1 +0.3794 iter: 105 19:28:12 -5.45 -4.55 -523.871426 2 1 +0.3453 iter: 106 19:29:14 -5.61 -4.56 -523.869567 2 1 +0.3564 iter: 107 19:30:16 -5.47 -4.39 -523.873400 2 1 +0.3157 iter: 108 19:31:19 -5.48 -4.54 -523.873952 2 1 +0.3003 iter: 109 19:32:21 -5.53 -4.49 -523.875599 2 1 +0.2783 iter: 110 19:33:23 -5.46 -4.44 -523.877921 2 1 +0.2482 iter: 111 19:34:26 -5.28 -4.34 -523.880535 2 1 +0.2135 iter: 112 19:35:29 -5.44 -3.98 -523.878366 2 1 +0.2246 iter: 113 19:36:31 -4.98 -4.00 -523.868815 2 1 +0.2947 iter: 114 19:37:34 -5.24 -4.04 -523.873743 2 1 +0.2844 iter: 115 19:38:36 -4.99 -4.06 -523.880762 2 1 +0.2159 iter: 116 19:39:39 -4.82 -4.32 -523.885585 2 1 +0.1603 iter: 117 19:40:41 -4.81 -4.37 -523.888689 2 1 +0.1225 iter: 118 19:41:44 -4.90 -4.08 -523.892311 2 1 +0.0798 iter: 119 19:42:46 -4.78 -4.00 -523.886762 2 1 +0.1376 iter: 120 19:43:48 -4.42 -3.80 -523.870397 2 1 +0.2447 iter: 121 19:44:51 -4.72 -4.02 -523.880382 2 1 +0.2150 iter: 122 19:45:53 -5.61 -4.38 -523.883391 2 1 +0.2081 iter: 123 19:46:55 -5.48 -3.89 -523.885648 3 1 +0.1785 iter: 124 19:47:57 -5.71 -3.69 -523.881391 2 1 +0.1984 iter: 125 19:49:00 -4.66 -4.40 -523.888632 2 1 +0.1017 iter: 126 19:50:03 -4.56 -4.35 -523.881699 2 1 +0.1738 iter: 127 19:51:06 -5.26 -4.24 -523.886338 2 1 +0.1544 iter: 128 19:52:08 -6.31 -4.38 -523.886838 2 1 +0.1619 iter: 129 19:53:11 -5.79 -4.04 -523.889124 2 1 +0.1380 iter: 130 19:54:14 -4.53 -3.88 -523.891887 2 1 +0.0398 iter: 131 19:55:16 -4.36 -4.15 -523.887326 2 1 +0.1273 iter: 132 19:56:19 -5.19 -3.89 -523.888893 2 1 +0.1285 iter: 133 19:57:21 -5.08 -4.08 -523.892076 2 1 +0.0819 iter: 134 19:58:24 -4.41 -4.19 -523.890499 2 1 -0.0046 iter: 135 19:59:27 -4.53 -3.75 -523.894871 2 1 -0.0142 iter: 136 20:00:30 -4.82 -3.89 -523.896530 2 1 +0.0175 iter: 137 20:01:32 -4.64 -3.93 -523.891817 2 1 +0.0775 iter: 138 20:02:35 -4.87 -3.98 -523.891912 2 1 +0.0925 iter: 139 20:03:36 -5.02 -4.07 -523.891703 2 1 +0.1114 iter: 140 20:04:39 -5.22 -3.98 -523.893897 2 1 +0.0862 iter: 141 20:05:42 -5.81 -4.15 -523.892935 2 1 +0.0984 iter: 142 20:06:44 -6.66 -4.36 -523.893167 2 1 +0.1029 iter: 143 20:07:47 -6.19 -4.37 -523.893595 2 1 +0.1067 iter: 144 20:08:50 -6.00 -4.42 -523.894848 2 1 +0.0993 iter: 145 20:09:52 -5.81 -4.42 -523.895884 2 1 +0.0908 iter: 146 20:10:55 -5.48 -4.50 -523.895965 2 1 +0.0870 iter: 147 20:11:57 -5.84 -4.01 -523.896950 2 1 +0.0897 iter: 148 20:12:59 -5.99 -4.44 -523.896061 2 1 +0.0945 iter: 149 20:14:02 -5.70 -4.33 -523.897291 2 1 +0.0911 iter: 150 20:15:04 -6.13 -4.55 -523.897624 2 1 +0.0937 iter: 151 20:16:07 -5.80 -4.44 -523.898415 2 1 +0.0936 iter: 152 20:17:09 -5.91 -4.48 -523.898369 2 1 +0.0968 iter: 153 20:18:12 -5.78 -4.63 -523.899067 2 1 +0.1015 iter: 154 20:19:13 -5.94 -4.69 -523.899353 2 1 +0.1098 iter: 155 20:20:15 -5.88 -4.72 -523.899575 2 1 +0.1219 iter: 156 20:21:18 -6.15 -4.75 -523.900019 2 1 +0.1278 iter: 157 20:22:20 -6.41 -4.61 -523.900283 2 1 +0.1361 iter: 158 20:23:23 -6.40 -4.46 -523.900157 2 1 +0.1431 iter: 159 20:24:25 -6.96 -4.75 -523.900081 2 1 +0.1417 iter: 160 20:25:28 -7.17 -4.74 -523.899787 2 1 +0.1401 iter: 161 20:26:31 -6.03 -4.67 -523.899441 2 1 +0.1617 iter: 162 20:27:32 -6.14 -4.62 -523.899563 2 1 +0.1839 iter: 163 20:28:35 -6.15 -4.86 -523.899598 2 1 +0.2008 iter: 164 20:29:37 -6.15 -4.74 -523.898926 2 1 +0.2194 iter: 165 20:30:40 -5.96 -4.76 -523.898768 2 1 +0.2381 iter: 166 20:31:42 -5.97 -4.82 -523.897868 2 1 +0.2567 iter: 167 20:32:45 -6.20 -4.86 -523.897940 2 1 +0.2653 iter: 168 20:33:47 -6.45 -4.95 -523.897843 2 1 +0.2744 iter: 169 20:34:50 -6.90 -4.95 -523.898095 2 1 +0.2817 iter: 170 20:35:52 -7.02 -5.00 -523.898140 2 1 +0.2896 iter: 171 20:36:54 -7.09 -4.68 -523.898562 2 1 +0.2979 iter: 172 20:37:57 -7.17 -5.01 -523.898628 2 1 +0.3020 iter: 173 20:39:00 -7.36 -5.07 -523.898632 2 1 +0.3032 iter: 174 20:40:02 -7.16 -5.00 -523.898939 2 1 +0.3118 iter: 175 20:41:05 -6.73 -5.09 -523.899433 2 1 +0.3248 iter: 176 20:42:08 -6.86 -5.04 -523.899506 2 1 +0.3266 iter: 177 20:43:10 -7.03 -4.81 -523.899626 2 1 +0.3308 iter: 178 20:44:13 -6.67 -4.98 -523.899036 2 1 +0.3212 iter: 179 20:45:14 -6.51 -4.61 -523.898596 2 1 +0.3102 iter: 180 20:46:17 -6.80 -4.55 -523.898354 2 1 +0.3094 iter: 181 20:47:20 -6.41 -4.93 -523.899042 2 1 +0.3189 iter: 182 20:48:22 -6.43 -4.96 -523.899527 2 1 +0.3274 iter: 183 20:49:25 -6.71 -5.09 -523.899656 2 1 +0.3320 iter: 184 20:50:27 -6.77 -5.09 -523.899097 2 1 +0.3296 iter: 185 20:51:30 -6.86 -4.92 -523.898868 2 1 +0.3257 iter: 186 20:52:33 -7.20 -4.96 -523.898808 2 1 +0.3252 iter: 187 20:53:35 -7.14 -4.88 -523.898421 2 1 +0.3222 iter: 188 20:54:37 -6.78 -4.84 -523.899197 2 1 +0.3253 iter: 189 20:55:40 -6.63 -5.01 -523.899262 2 1 +0.3391 iter: 190 20:56:42 -6.92 -4.58 -523.899442 2 1 +0.3419 iter: 191 20:57:45 -6.76 -5.00 -523.898953 2 1 +0.3273 iter: 192 20:58:47 -6.96 -4.87 -523.898816 2 1 +0.3212 iter: 193 20:59:50 -6.99 -4.79 -523.899173 2 1 +0.3261 iter: 194 21:00:53 -7.76 -5.10 -523.899208 2 1 +0.3269 Converged after 194 iterations. Dipole moment: (-54.014502, -50.098896, -0.318021) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.298912) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001343) 1 O ( 0.000000, 0.000000, 0.003766) 2 O ( 0.000000, 0.000000, -0.000015) 3 O ( 0.000000, 0.000000, -0.000025) 4 O ( 0.000000, 0.000000, -0.000266) 5 O ( 0.000000, 0.000000, 0.001400) 6 O ( 0.000000, 0.000000, 0.000227) 7 O ( 0.000000, 0.000000, 0.000193) 8 O ( 0.000000, 0.000000, 0.090443) 9 O ( 0.000000, 0.000000, 0.000098) 10 O ( 0.000000, 0.000000, 0.001311) 11 O ( 0.000000, 0.000000, 0.001787) 12 O ( 0.000000, 0.000000, -0.200914) 13 O ( 0.000000, 0.000000, -0.010511) 14 O ( 0.000000, 0.000000, 0.001410) 15 O ( 0.000000, 0.000000, 0.002984) 16 O ( 0.000000, 0.000000, 0.000044) 17 O ( 0.000000, 0.000000, 0.000043) 18 O ( 0.000000, 0.000000, 0.000882) 19 O ( 0.000000, 0.000000, -0.003695) 20 O ( 0.000000, 0.000000, -0.000321) 21 O ( 0.000000, 0.000000, -0.000340) 22 O ( 0.000000, 0.000000, 0.009843) 23 O ( 0.000000, 0.000000, 0.000480) 24 O ( 0.000000, 0.000000, 0.001776) 25 O ( 0.000000, 0.000000, 0.002042) 26 O ( 0.000000, 0.000000, -0.080581) 27 O ( 0.000000, 0.000000, -0.005335) 28 O ( 0.000000, 0.000000, -0.005339) 29 O ( 0.000000, 0.000000, 0.002084) 30 O ( 0.000000, 0.000000, 0.003540) 31 O ( 0.000000, 0.000000, 0.001099) 32 O ( 0.000000, 0.000000, 0.001110) 33 O ( 0.000000, 0.000000, 0.001378) 34 O ( 0.000000, 0.000000, -0.002598) 35 O ( 0.000000, 0.000000, -0.000041) 36 O ( 0.000000, 0.000000, -0.000052) 37 O ( 0.000000, 0.000000, -0.006325) 38 O ( 0.000000, 0.000000, -0.001728) 39 O ( 0.000000, 0.000000, -0.001053) 40 O ( 0.000000, 0.000000, -0.000795) 41 O ( 0.000000, 0.000000, 0.013173) 42 O ( 0.000000, 0.000000, 0.012544) 43 O ( 0.000000, 0.000000, 0.005378) 44 O ( 0.000000, 0.000000, 0.022015) 45 O ( 0.000000, 0.000000, 0.014733) 46 Ru ( 0.000000, 0.000000, 0.019673) 47 Ru ( 0.000000, 0.000000, 0.045330) 48 Ru ( 0.000000, 0.000000, -0.000225) 49 Ru ( 0.000000, 0.000000, -0.030850) 50 Ru ( 0.000000, 0.000000, -0.009665) 51 Ru ( 0.000000, 0.000000, 0.022298) 52 Ru ( 0.000000, 0.000000, 0.044536) 53 Ru ( 0.000000, 0.000000, -0.811689) 54 Ru ( 0.000000, 0.000000, -0.012094) 55 Ru ( 0.000000, 0.000000, 0.130854) 56 Ru ( 0.000000, 0.000000, -0.007853) 57 Ru ( 0.000000, 0.000000, -0.004795) 58 Ru ( 0.000000, 0.000000, 0.124869) 59 Ru ( 0.000000, 0.000000, 0.003609) 60 Ru ( 0.000000, 0.000000, 0.043632) 61 Ru ( 0.000000, 0.000000, -0.010537) 62 Ru ( 0.000000, 0.000000, 0.012688) 63 Ru ( 0.000000, 0.000000, -0.014018) 64 Ru ( 0.000000, 0.000000, -0.016008) 65 Ru ( 0.000000, 0.000000, 0.013432) 66 Ru ( 0.000000, 0.000000, -0.073440) 67 Ru ( 0.000000, 0.000000, 0.051286) 68 Ru ( 0.000000, 0.000000, 0.076382) 69 O ( 0.000000, 0.000000, 0.035019) 70 O ( 0.000000, 0.000000, 0.027462) 71 O ( 0.000000, 0.000000, 0.018673) 72 O ( 0.000000, 0.000000, -0.010121) 73 Ni ( 0.000000, 0.000000, 0.744672) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +387.028295 Potential: -549.977557 External: +0.000000 XC: -383.579891 Entropy (-ST): -1.781333 Local: +23.520611 -------------------------- Free energy: -524.789875 Extrapolated: -523.899208 Dipole-layer corrected work functions: 5.684655, 6.649502 eV Spin contamination: 1.643801 electrons Fermi level: -6.16708 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27280 0.24738 -6.22457 0.21330 0 341 -6.18528 0.18179 -6.21427 0.20528 0 342 -6.14047 0.14463 -6.14684 0.14986 0 343 -6.10744 0.11839 -6.09521 0.10923 1 340 -6.24284 0.22694 -6.22383 0.21273 1 341 -6.19129 0.18675 -6.17642 0.17445 1 342 -6.17088 0.16983 -6.16179 0.16226 1 343 -6.14471 0.14810 -6.12405 0.13135 No gap Forces in eV/Ang: 0 O 0.00148 -0.00824 -0.35124 1 O -0.00134 0.00420 0.48406 2 O -0.45491 0.00069 -0.65836 3 O 0.45418 0.00083 -0.65900 4 O -0.00489 0.00941 0.00504 5 O 0.01800 0.16538 0.28146 6 O -0.03068 -0.00117 -0.03144 7 O 0.03409 -0.00194 -0.01845 8 O 0.00460 1.05898 -1.10266 9 O -0.00398 0.05900 -0.13944 10 O 0.04415 0.00228 -0.02485 11 O -0.05328 0.00429 -0.02407 12 O 0.00084 0.96038 0.31395 13 O -0.02658 0.07728 0.00000 14 O 0.00149 0.00696 -0.33192 15 O -0.00094 -0.00133 0.49898 16 O -0.46125 -0.00297 -0.65969 17 O 0.46035 -0.00312 -0.66026 18 O -0.00623 0.00275 -0.01077 19 O 0.01801 -0.16228 0.26726 20 O -0.03434 -0.00059 -0.03584 21 O 0.03830 0.00241 -0.02056 22 O 0.00314 0.29861 0.50854 23 O -0.00854 0.00354 -0.08787 24 O -0.02177 0.00726 -0.03284 25 O 0.01222 0.00634 -0.03898 26 O -0.01676 0.22641 -0.39453 27 O 0.35301 0.18419 0.31015 28 O -0.33639 0.16934 0.33034 29 O 0.00151 -0.03508 -0.35113 30 O -0.00277 0.00212 0.48614 31 O -0.45264 0.00131 -0.66256 32 O 0.45196 0.00132 -0.66337 33 O -0.01653 0.00230 0.00989 34 O 0.01761 -0.16738 0.33725 35 O -0.02745 -0.00017 -0.04398 36 O 0.03131 -0.00195 -0.02792 37 O -0.01041 -0.77567 1.27919 38 O -0.00281 -0.06583 -0.07971 39 O 0.06327 -0.00500 -0.10813 40 O -0.07288 -0.00784 -0.11291 41 O 0.30944 -0.16433 0.07900 42 O -0.30633 -0.15997 0.07525 43 O -0.00025 -0.00046 1.40753 44 O -0.00032 0.00688 1.40109 45 O -0.00010 -0.00678 1.39915 46 Ru 0.00055 -0.00401 1.64355 47 Ru 0.00190 -0.00044 -2.36554 48 Ru 0.00602 -0.00775 0.39259 49 Ru -0.01199 -0.04141 -0.38369 50 Ru -0.00925 -0.36004 0.96573 51 Ru -0.00558 -0.05144 0.03420 52 Ru 0.02557 -0.75117 0.46951 53 Ru 0.02201 -2.52643 0.22780 54 Ru 0.00080 0.00419 1.63178 55 Ru 0.00242 0.00388 -2.38124 56 Ru 0.00456 -0.00452 0.41497 57 Ru -0.01208 0.09247 -0.36386 58 Ru -0.01054 0.45007 -0.11783 59 Ru -0.01059 0.01629 0.04071 60 Ru 0.01467 -0.02189 -0.05728 61 Ru 0.02053 -0.31880 -1.52608 62 Ru 0.00046 -0.00053 1.64782 63 Ru 0.00224 -0.00445 -2.36186 64 Ru 0.01124 0.00373 0.38979 65 Ru -0.01173 0.01017 -0.39882 66 Ru -0.00212 0.37497 0.49043 67 Ru -0.00574 -0.01429 0.12658 68 Ru 0.00984 0.81245 -0.03941 69 O 0.00378 -0.13671 0.18641 70 O -0.00163 0.01190 0.07814 71 O 0.00138 0.07482 -0.15375 72 O 0.01594 0.09025 -0.01322 73 Ni 0.01490 0.46791 -1.40238 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203253 -0.000823 20.179140 ( 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 -0.005271 -0.005546 23.347773 ( 0.0000, 0.0000, 0.0000) 9 O 3.200138 -0.001646 22.721992 ( 0.0000, 0.0000, 0.0000) 10 O 1.250188 1.549858 21.416222 ( 0.0000, 0.0000, 0.0000) 11 O 5.155090 1.550813 21.413484 ( 0.0000, 0.0000, 0.0000) 12 O -0.010243 0.019085 25.772011 ( 0.0000, 0.0000, 0.0000) 13 O 4.412139 1.558063 24.616333 ( 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 3.202577 3.107619 20.180862 ( 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 -0.004114 3.113211 23.360692 ( 0.0000, 0.0000, 0.0000) 23 O 3.200050 3.107426 22.715481 ( 0.0000, 0.0000, 0.0000) 24 O 1.249758 4.664667 21.413998 ( 0.0000, 0.0000, 0.0000) 25 O 5.156320 4.663493 21.411449 ( 0.0000, 0.0000, 0.0000) 26 O -0.005683 3.110042 25.817642 ( 0.0000, 0.0000, 0.0000) 27 O 4.417468 4.655015 24.632157 ( 0.0000, 0.0000, 0.0000) 28 O 1.956737 4.656757 24.620620 ( 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 3.205448 6.217100 20.176944 ( 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 -0.007100 6.216865 23.382415 ( 0.0000, 0.0000, 0.0000) 38 O 3.200971 6.215641 22.724353 ( 0.0000, 0.0000, 0.0000) 39 O 1.251281 7.768488 21.411868 ( 0.0000, 0.0000, 0.0000) 40 O 5.154954 7.769637 21.409173 ( 0.0000, 0.0000, 0.0000) 41 O 4.411252 7.768657 24.654901 ( 0.0000, 0.0000, 0.0000) 42 O 1.961951 7.766648 24.640135 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005232 -0.008330 21.429930 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203901 1.551167 21.456954 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185189 -0.010333 24.844643 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012207 1.534350 24.677563 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005289 3.113961 21.407411 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204420 4.664466 21.456521 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185512 3.105126 24.834257 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.011630 4.635565 24.655148 ( 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 0.004954 6.222234 21.423663 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204605 7.769657 21.459121 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186361 6.224839 24.841816 ( 0.0000, 0.0000, 0.0000) 69 O 3.189347 6.182799 26.544536 ( 0.0000, 0.0000, 0.0000) 70 O 3.185083 3.084367 26.533889 ( 0.0000, 0.0000, 0.0000) 71 O 3.186100 0.038179 26.534710 ( 0.0000, 0.0000, 0.0000) 72 O 1.959868 1.556822 24.610375 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.012286 7.777007 24.661708 ( 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 21:03:27 -1.70 +inf -524.760884 3 1 +0.2590 iter: 2 21:04:29 -1.72 -2.26 -575.824073 30 1 +0.1327 iter: 3 21:05:32 -1.93 -1.32 -524.305965 4 1 +0.3646 iter: 4 21:06:35 -2.70 -2.40 -524.261874 3 1 +0.3275 iter: 5 21:07:37 -3.33 -2.61 -524.178481 4 1 +0.3146 iter: 6 21:08:40 -3.79 -2.88 -524.152307 3 1 +0.3610 iter: 7 21:09:42 -4.09 -3.07 -524.150354 2 1 +0.3927 iter: 8 21:10:44 -4.10 -3.07 -524.260622 3 1 +0.3013 iter: 9 21:11:47 -4.36 -2.63 -524.155553 3 1 +0.3540 iter: 10 21:12:50 -4.59 -3.25 -524.150482 2 1 +0.3912 iter: 11 21:13:52 -4.74 -3.30 -524.152801 3 1 +0.3939 iter: 12 21:14:55 -4.82 -3.20 -524.157303 3 1 +0.4012 iter: 13 21:15:58 -4.80 -3.42 -524.150942 3 1 +0.4248 iter: 14 21:17:01 -4.95 -3.73 -524.149087 2 1 +0.4602 iter: 15 21:18:02 -5.29 -3.39 -524.156447 3 1 +0.4482 iter: 16 21:19:05 -5.79 -3.53 -524.154918 2 1 +0.4575 iter: 17 21:20:07 -5.96 -3.74 -524.151995 2 1 +0.4744 iter: 18 21:21:10 -6.20 -3.98 -524.152717 2 1 +0.4896 iter: 19 21:22:12 -6.18 -3.85 -524.154869 2 1 +0.5005 iter: 20 21:23:15 -6.11 -4.01 -524.154741 2 1 +0.5248 iter: 21 21:24:18 -5.98 -4.30 -524.154135 2 1 +0.5543 iter: 22 21:25:20 -6.19 -3.94 -524.154998 2 1 +0.5727 iter: 23 21:26:23 -6.29 -4.05 -524.155680 2 1 +0.5902 iter: 24 21:27:25 -6.38 -4.18 -524.156136 2 1 +0.6084 iter: 25 21:28:27 -6.50 -4.18 -524.156745 2 1 +0.6208 iter: 26 21:29:30 -6.49 -4.26 -524.157787 2 1 +0.6375 iter: 27 21:30:33 -6.64 -4.50 -524.157532 2 1 +0.6444 iter: 28 21:31:36 -6.83 -4.31 -524.157319 2 1 +0.6412 iter: 29 21:32:38 -6.68 -4.31 -524.158973 2 1 +0.6613 iter: 30 21:33:41 -6.41 -4.53 -524.159530 2 1 +0.6855 iter: 31 21:34:43 -6.12 -4.62 -524.160744 2 1 +0.7272 iter: 32 21:35:46 -6.17 -4.40 -524.160741 2 1 +0.7347 iter: 33 21:36:48 -6.42 -4.32 -524.161103 2 1 +0.7371 iter: 34 21:37:50 -6.35 -4.42 -524.162199 2 1 +0.7715 iter: 35 21:38:52 -6.14 -4.31 -524.163049 2 1 +0.7941 iter: 36 21:39:55 -6.41 -4.31 -524.162604 2 1 +0.7924 iter: 37 21:40:57 -6.79 -4.22 -524.162699 2 1 +0.8004 iter: 38 21:42:00 -6.94 -4.22 -524.163061 2 1 +0.8055 iter: 39 21:43:02 -6.16 -4.32 -524.166001 2 1 +0.8480 iter: 40 21:44:05 -6.10 -4.35 -524.166978 2 1 +0.8823 iter: 41 21:45:08 -5.97 -4.43 -524.164131 2 1 +0.8618 iter: 42 21:46:11 -6.81 -3.98 -524.164979 2 1 +0.8623 iter: 43 21:47:13 -6.90 -4.23 -524.164102 2 1 +0.8470 iter: 44 21:48:16 -6.68 -4.28 -524.163161 2 1 +0.8268 iter: 45 21:49:18 -6.37 -4.30 -524.164253 2 1 +0.8543 iter: 46 21:50:21 -5.69 -4.22 -524.168563 2 1 +0.9288 iter: 47 21:51:23 -5.51 -4.49 -524.171068 2 1 +0.9907 iter: 48 21:52:26 -5.63 -4.44 -524.169396 2 1 +0.9653 iter: 49 21:53:28 -6.26 -4.28 -524.170942 2 1 +0.9845 iter: 50 21:54:31 -5.74 -4.20 -524.174065 2 1 +1.0568 iter: 51 21:55:32 -5.53 -4.34 -524.175107 2 1 +1.1042 iter: 52 21:56:35 -5.40 -4.23 -524.179765 2 1 +1.1913 iter: 53 21:57:38 -5.41 -4.28 -524.177246 2 1 +1.1640 iter: 54 21:58:40 -5.98 -4.09 -524.176194 2 1 +1.1378 iter: 55 21:59:43 -6.42 -4.19 -524.175569 2 1 +1.1238 iter: 56 22:00:45 -5.29 -4.20 -524.183180 2 1 +1.2388 iter: 57 22:01:48 -5.53 -4.07 -524.184359 2 1 +1.2807 iter: 58 22:02:50 -5.53 -4.15 -524.185986 2 1 +1.3210 iter: 59 22:03:52 -5.80 -4.16 -524.184641 2 1 +1.3064 iter: 60 22:04:55 -5.81 -4.07 -524.186564 2 1 +1.3501 iter: 61 22:05:57 -5.45 -4.11 -524.189545 2 1 +1.4227 iter: 62 22:07:00 -5.67 -3.98 -524.189286 2 1 +1.4234 iter: 63 22:08:03 -5.86 -3.89 -524.191320 2 1 +1.4475 iter: 64 22:09:05 -5.78 -4.02 -524.193054 2 1 +1.4976 iter: 65 22:10:07 -5.62 -3.89 -524.195151 2 1 +1.5358 iter: 66 22:11:09 -5.70 -3.81 -524.196679 2 1 +1.5645 iter: 67 22:12:12 -4.71 -3.84 -524.181187 3 1 +1.3582 iter: 68 22:13:15 -5.08 -3.79 -524.187469 2 1 +1.3790 iter: 69 22:14:18 -4.59 -3.85 -524.197530 3 1 +1.5767 iter: 70 22:15:20 -4.95 -4.06 -524.195179 2 1 +1.5508 iter: 71 22:16:23 -5.60 -4.04 -524.197733 2 1 +1.5873 iter: 72 22:17:26 -5.87 -4.02 -524.197406 2 1 +1.5881 iter: 73 22:18:28 -6.09 -3.92 -524.197112 2 1 +1.5880 iter: 74 22:19:31 -5.58 -3.90 -524.200250 2 1 +1.6473 iter: 75 22:20:34 -5.83 -3.97 -524.200038 2 1 +1.6351 iter: 76 22:21:37 -6.11 -4.09 -524.201378 2 1 +1.6567 iter: 77 22:22:39 -4.99 -4.06 -524.207988 2 1 +1.7606 iter: 78 22:23:42 -5.29 -3.74 -524.205600 2 1 +1.7476 iter: 79 22:24:44 -5.67 -4.18 -524.204600 2 1 +1.7267 iter: 80 22:25:46 -5.10 -4.10 -524.198341 2 1 +1.6227 iter: 81 22:26:48 -5.21 -3.93 -524.201683 3 1 +1.6711 iter: 82 22:27:50 -5.44 -4.07 -524.203183 2 1 +1.7173 iter: 83 22:28:53 -5.38 -3.76 -524.207561 2 1 +1.7488 iter: 84 22:29:56 -5.67 -4.02 -524.206608 2 1 +1.7691 iter: 85 22:30:58 -5.97 -4.13 -524.205971 2 1 +1.7511 iter: 86 22:32:01 -6.76 -4.09 -524.206297 2 1 +1.7579 iter: 87 22:33:03 -5.07 -4.09 -524.207712 3 1 +1.8494 iter: 88 22:34:06 -5.45 -4.18 -524.209584 2 1 +1.8689 iter: 89 22:35:08 -5.38 -4.24 -524.209414 2 1 +1.8294 iter: 90 22:36:11 -6.01 -4.03 -524.209996 2 1 +1.8155 iter: 91 22:37:14 -6.05 -3.99 -524.207780 2 1 +1.7960 iter: 92 22:38:16 -6.03 -4.13 -524.208175 2 1 +1.7817 iter: 93 22:39:19 -6.31 -4.20 -524.208088 2 1 +1.7709 iter: 94 22:40:22 -6.76 -4.28 -524.207958 2 1 +1.7691 iter: 95 22:41:24 -6.28 -4.26 -524.208502 2 1 +1.7385 iter: 96 22:42:27 -6.42 -4.24 -524.208506 2 1 +1.7441 iter: 97 22:43:30 -6.83 -4.54 -524.208527 2 1 +1.7470 iter: 98 22:44:32 -7.01 -4.63 -524.208624 2 1 +1.7449 iter: 99 22:45:35 -6.81 -4.64 -524.207805 2 1 +1.7387 iter: 100 22:46:36 -6.58 -4.53 -524.207591 2 1 +1.7243 iter: 101 22:47:39 -6.43 -4.75 -524.207172 2 1 +1.7079 iter: 102 22:48:42 -6.41 -4.69 -524.206582 2 1 +1.6986 iter: 103 22:49:44 -6.41 -4.49 -524.206278 2 1 +1.6799 iter: 104 22:50:47 -6.29 -4.65 -524.205745 2 1 +1.6624 iter: 105 22:51:50 -6.56 -4.71 -524.205364 2 1 +1.6584 iter: 106 22:52:52 -6.70 -4.67 -524.205333 2 1 +1.6523 iter: 107 22:54:02 -6.75 -4.74 -524.205498 2 1 +1.6517 iter: 108 22:55:05 -6.57 -4.67 -524.206438 2 1 +1.6654 iter: 109 22:56:07 -6.81 -4.81 -524.206627 2 1 +1.6631 iter: 110 22:57:10 -6.92 -4.50 -524.206610 2 1 +1.6631 iter: 111 22:58:12 -7.13 -4.89 -524.206799 2 1 +1.6651 iter: 112 22:59:15 -7.21 -4.78 -524.207138 2 1 +1.6682 iter: 113 23:00:17 -7.22 -4.75 -524.207255 1 1 +1.6667 iter: 114 23:01:20 -7.22 -4.70 -524.207215 2 1 +1.6646 iter: 115 23:02:22 -7.29 -4.78 -524.207031 2 1 +1.6676 iter: 116 23:03:25 -7.23 -4.68 -524.206882 2 1 +1.6626 iter: 117 23:04:27 -6.94 -4.78 -524.207198 2 1 +1.6648 iter: 118 23:05:30 -6.36 -4.79 -524.207562 2 1 +1.6644 iter: 119 23:06:33 -6.41 -4.66 -524.208172 2 1 +1.6665 iter: 120 23:07:34 -6.37 -4.80 -524.208881 2 1 +1.6715 iter: 121 23:08:37 -6.67 -4.71 -524.208446 2 1 +1.6732 iter: 122 23:09:39 -6.41 -4.83 -524.209300 2 1 +1.6800 iter: 123 23:10:41 -6.36 -5.10 -524.209714 2 1 +1.6836 iter: 124 23:11:44 -6.60 -4.91 -524.209789 2 1 +1.6864 iter: 125 23:12:47 -7.04 -4.95 -524.209898 2 1 +1.6872 iter: 126 23:13:49 -7.26 -4.98 -524.209857 2 1 +1.6850 iter: 127 23:14:52 -6.81 -4.79 -524.209305 2 1 +1.6828 iter: 128 23:15:54 -6.34 -4.74 -524.209872 2 1 +1.6888 iter: 129 23:16:57 -6.58 -4.85 -524.210216 2 1 +1.6912 iter: 130 23:18:00 -6.60 -4.74 -524.210638 2 1 +1.6929 iter: 131 23:19:02 -6.62 -5.07 -524.210750 2 1 +1.6940 iter: 132 23:20:05 -6.91 -5.02 -524.210860 2 1 +1.6947 iter: 133 23:21:07 -6.19 -5.03 -524.210016 2 1 +1.6925 iter: 134 23:22:09 -6.62 -4.66 -524.210315 2 1 +1.6931 iter: 135 23:23:11 -6.64 -4.93 -524.209859 2 1 +1.6921 iter: 136 23:24:14 -6.22 -4.62 -524.211006 2 1 +1.6913 iter: 137 23:25:16 -6.83 -4.59 -524.210529 2 1 +1.6934 iter: 138 23:26:19 -6.60 -4.81 -524.210955 2 1 +1.6943 iter: 139 23:27:21 -6.37 -5.21 -524.211402 2 1 +1.6945 iter: 140 23:28:24 -6.36 -5.28 -524.211618 2 1 +1.6940 iter: 141 23:29:27 -6.65 -5.30 -524.211725 2 1 +1.6937 iter: 142 23:30:29 -7.09 -5.32 -524.211651 2 1 +1.6941 iter: 143 23:31:32 -7.46 -5.08 -524.211773 2 1 +1.6938 Converged after 143 iterations. Dipole moment: (-54.009216, -51.724356, -0.327927) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.704945) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001731) 1 O ( 0.000000, 0.000000, 0.023680) 2 O ( 0.000000, 0.000000, -0.008060) 3 O ( 0.000000, 0.000000, -0.008102) 4 O ( 0.000000, 0.000000, -0.001679) 5 O ( 0.000000, 0.000000, 0.002350) 6 O ( 0.000000, 0.000000, -0.000947) 7 O ( 0.000000, 0.000000, -0.000880) 8 O ( 0.000000, 0.000000, 0.079934) 9 O ( 0.000000, 0.000000, -0.002410) 10 O ( 0.000000, 0.000000, 0.001319) 11 O ( 0.000000, 0.000000, 0.001752) 12 O ( 0.000000, 0.000000, -0.221733) 13 O ( 0.000000, 0.000000, -0.011088) 14 O ( 0.000000, 0.000000, -0.000087) 15 O ( 0.000000, 0.000000, 0.023980) 16 O ( 0.000000, 0.000000, -0.008594) 17 O ( 0.000000, 0.000000, -0.008637) 18 O ( 0.000000, 0.000000, 0.000367) 19 O ( 0.000000, 0.000000, -0.004878) 20 O ( 0.000000, 0.000000, -0.001444) 21 O ( 0.000000, 0.000000, -0.001371) 22 O ( 0.000000, 0.000000, 0.017400) 23 O ( 0.000000, 0.000000, 0.002554) 24 O ( 0.000000, 0.000000, 0.001605) 25 O ( 0.000000, 0.000000, 0.001878) 26 O ( 0.000000, 0.000000, -0.078082) 27 O ( 0.000000, 0.000000, -0.003488) 28 O ( 0.000000, 0.000000, -0.003528) 29 O ( 0.000000, 0.000000, 0.001918) 30 O ( 0.000000, 0.000000, 0.023701) 31 O ( 0.000000, 0.000000, -0.005936) 32 O ( 0.000000, 0.000000, -0.005958) 33 O ( 0.000000, 0.000000, -0.000055) 34 O ( 0.000000, 0.000000, -0.002202) 35 O ( 0.000000, 0.000000, -0.001089) 36 O ( 0.000000, 0.000000, -0.001011) 37 O ( 0.000000, 0.000000, -0.002824) 38 O ( 0.000000, 0.000000, -0.002519) 39 O ( 0.000000, 0.000000, -0.001863) 40 O ( 0.000000, 0.000000, -0.001636) 41 O ( 0.000000, 0.000000, 0.013519) 42 O ( 0.000000, 0.000000, 0.012920) 43 O ( 0.000000, 0.000000, 0.133400) 44 O ( 0.000000, 0.000000, 0.134555) 45 O ( 0.000000, 0.000000, 0.135050) 46 Ru ( 0.000000, 0.000000, -0.074642) 47 Ru ( 0.000000, 0.000000, 0.541720) 48 Ru ( 0.000000, 0.000000, -0.067184) 49 Ru ( 0.000000, 0.000000, -0.003499) 50 Ru ( 0.000000, 0.000000, -0.001346) 51 Ru ( 0.000000, 0.000000, 0.024354) 52 Ru ( 0.000000, 0.000000, 0.053161) 53 Ru ( 0.000000, 0.000000, -0.863562) 54 Ru ( 0.000000, 0.000000, -0.168153) 55 Ru ( 0.000000, 0.000000, 0.561555) 56 Ru ( 0.000000, 0.000000, -0.074585) 57 Ru ( 0.000000, 0.000000, 0.032066) 58 Ru ( 0.000000, 0.000000, 0.115983) 59 Ru ( 0.000000, 0.000000, 0.018603) 60 Ru ( 0.000000, 0.000000, 0.017577) 61 Ru ( 0.000000, 0.000000, 0.020797) 62 Ru ( 0.000000, 0.000000, -0.102703) 63 Ru ( 0.000000, 0.000000, 0.529426) 64 Ru ( 0.000000, 0.000000, -0.084449) 65 Ru ( 0.000000, 0.000000, 0.040218) 66 Ru ( 0.000000, 0.000000, -0.102369) 67 Ru ( 0.000000, 0.000000, 0.049274) 68 Ru ( 0.000000, 0.000000, 0.066246) 69 O ( 0.000000, 0.000000, 0.030365) 70 O ( 0.000000, 0.000000, 0.008143) 71 O ( 0.000000, 0.000000, 0.024124) 72 O ( 0.000000, 0.000000, -0.010744) 73 Ni ( 0.000000, 0.000000, 0.765744) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +390.366640 Potential: -552.739591 External: +0.000000 XC: -384.506518 Entropy (-ST): -1.702806 Local: +23.519098 -------------------------- Free energy: -525.063176 Extrapolated: -524.211773 Dipole-layer corrected work functions: 5.654819, 6.649722 eV Spin contamination: 2.338647 electrons Fermi level: -6.15227 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31447 0.27836 -6.20829 0.21216 0 341 -6.18570 0.19427 -6.11093 0.13270 0 342 -6.15646 0.17015 -6.10627 0.12899 0 343 -6.11357 0.13482 -6.04782 0.08676 1 340 -6.26818 0.25372 -6.15812 0.17154 1 341 -6.22436 0.22427 -6.13772 0.15456 1 342 -6.17926 0.18903 -6.09834 0.12278 1 343 -6.15004 0.16481 -6.03365 0.07798 Gap: 0.006 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00138 -0.01195 -0.35510 1 O -0.00147 0.00558 0.43378 2 O -0.47077 0.00248 -0.66651 3 O 0.47001 0.00262 -0.66691 4 O -0.00486 0.01056 -0.02010 5 O 0.01806 0.12990 0.36570 6 O -0.03705 -0.00028 -0.04668 7 O 0.04057 -0.00106 -0.03408 8 O 0.01215 0.83727 -0.73830 9 O -0.00342 0.04108 -0.07981 10 O -0.00578 0.04282 -0.00858 11 O -0.00034 0.04505 -0.00435 12 O 0.02456 0.62834 0.38057 13 O -0.04912 -0.07959 0.00642 14 O 0.00144 0.01143 -0.32828 15 O -0.00105 -0.00305 0.44651 16 O -0.47502 -0.00387 -0.66716 17 O 0.47412 -0.00399 -0.66755 18 O -0.00574 0.00054 -0.02031 19 O 0.01769 -0.14112 0.25994 20 O -0.04219 -0.00158 -0.05008 21 O 0.04623 0.00132 -0.03517 22 O -0.01389 0.12998 0.25513 23 O -0.00743 0.01593 -0.06187 24 O -0.03252 0.05020 0.00242 25 O 0.02392 0.04982 -0.00440 26 O -0.01568 0.01375 -0.54932 27 O 0.23159 0.15304 0.26943 28 O -0.20223 0.14778 0.29980 29 O 0.00142 -0.03521 -0.35540 30 O -0.00291 0.00286 0.43226 31 O -0.47045 0.00068 -0.67027 32 O 0.46968 0.00069 -0.67085 33 O -0.01492 -0.00174 -0.01920 34 O 0.01777 -0.15375 0.36878 35 O -0.03282 -0.00016 -0.05747 36 O 0.03670 -0.00188 -0.04185 37 O 0.00379 -0.63773 0.90325 38 O -0.00264 -0.06308 -0.00926 39 O 0.08030 -0.02517 -0.01003 40 O -0.07616 -0.02957 -0.00933 41 O 0.27408 -0.09152 0.05321 42 O -0.24394 -0.09970 0.04404 43 O -0.00048 0.00017 1.48811 44 O -0.00054 0.00345 1.48652 45 O -0.00032 -0.00411 1.48355 46 Ru 0.00058 -0.00478 1.65138 47 Ru 0.00208 -0.00621 -2.42477 48 Ru 0.00596 -0.00726 0.47506 49 Ru -0.01154 -0.06856 -0.34727 50 Ru -0.00416 -0.06423 0.46583 51 Ru -0.00603 -0.05348 0.00540 52 Ru 0.01493 -0.37440 0.10345 53 Ru 0.01942 -1.28599 0.13515 54 Ru 0.00081 0.00101 1.63532 55 Ru 0.00267 0.00588 -2.43400 56 Ru 0.00447 -0.00668 0.49489 57 Ru -0.01191 0.09696 -0.32980 58 Ru -0.00872 0.23999 -0.05073 59 Ru -0.00961 0.01452 0.00656 60 Ru 0.00905 0.07016 0.01979 61 Ru 0.01940 -0.44115 -1.06911 62 Ru 0.00055 0.00263 1.65813 63 Ru 0.00261 -0.00146 -2.42078 64 Ru 0.01100 0.00634 0.47259 65 Ru -0.01150 0.03092 -0.35709 66 Ru -0.00280 0.19972 0.34691 67 Ru -0.00686 0.00069 0.03156 68 Ru 0.00614 0.43909 0.06197 69 O 0.00091 -0.12393 0.07002 70 O 0.00224 0.01224 -0.01123 71 O -0.00476 0.06044 0.16611 72 O 0.05310 -0.06655 -0.00447 73 Ni 0.01282 0.31189 -1.09683 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203114 -0.000523 20.178623 ( 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 -0.004940 0.018979 23.325750 ( 0.0000, 0.0000, 0.0000) 9 O 3.200039 -0.000426 22.719564 ( 0.0000, 0.0000, 0.0000) 10 O 1.250139 1.550990 21.415938 ( 0.0000, 0.0000, 0.0000) 11 O 5.154956 1.552008 21.413313 ( 0.0000, 0.0000, 0.0000) 12 O -0.009594 0.037881 25.782765 ( 0.0000, 0.0000, 0.0000) 13 O 4.410784 1.556150 24.616502 ( 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 3.202411 3.107639 20.180302 ( 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 -0.004472 3.117334 23.368603 ( 0.0000, 0.0000, 0.0000) 23 O 3.199834 3.107853 22.713646 ( 0.0000, 0.0000, 0.0000) 24 O 1.248851 4.666006 21.413984 ( 0.0000, 0.0000, 0.0000) 25 O 5.156978 4.664819 21.411241 ( 0.0000, 0.0000, 0.0000) 26 O -0.006135 3.110937 25.802258 ( 0.0000, 0.0000, 0.0000) 27 O 4.424393 4.659476 24.639977 ( 0.0000, 0.0000, 0.0000) 28 O 1.950624 4.661045 24.629287 ( 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 3.205017 6.217059 20.176462 ( 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 -0.007024 6.198257 23.409194 ( 0.0000, 0.0000, 0.0000) 38 O 3.200895 6.213826 22.723922 ( 0.0000, 0.0000, 0.0000) 39 O 1.253543 7.767814 21.411350 ( 0.0000, 0.0000, 0.0000) 40 O 5.152778 7.768840 21.408661 ( 0.0000, 0.0000, 0.0000) 41 O 4.419193 7.765862 24.656487 ( 0.0000, 0.0000, 0.0000) 42 O 1.954811 7.763648 24.641471 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005100 -0.010867 21.444461 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203730 1.549639 21.457177 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185642 -0.021953 24.848470 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011644 1.494563 24.681655 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005034 3.121336 21.405798 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204143 4.664887 21.456790 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185785 3.106921 24.834643 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.011071 4.623205 24.623422 ( 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 0.004875 6.228372 21.433947 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204411 7.769641 21.460249 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186545 6.238306 24.843354 ( 0.0000, 0.0000, 0.0000) 69 O 3.189380 6.179215 26.546817 ( 0.0000, 0.0000, 0.0000) 70 O 3.185139 3.084717 26.533777 ( 0.0000, 0.0000, 0.0000) 71 O 3.185978 0.039946 26.538720 ( 0.0000, 0.0000, 0.0000) 72 O 1.961303 1.555283 24.610227 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.011914 7.786315 24.629544 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:34:05 -1.51 +inf -525.443019 3 1 +1.4627 iter: 2 23:35:08 -1.48 -2.16 -597.376537 34 1 +0.2380 iter: 3 23:36:11 -1.74 -1.26 -524.694913 37 1 +0.9834 iter: 4 23:37:14 -2.41 -2.25 -524.538374 3 1 +1.4953 iter: 5 23:38:16 -3.12 -2.47 -524.412556 4 1 +1.5543 iter: 6 23:39:19 -3.52 -2.92 -524.404857 3 1 +1.5828 iter: 7 23:40:21 -3.84 -3.03 -524.396199 3 1 +1.5956 iter: 8 23:41:24 -4.06 -3.09 -524.419551 3 1 +1.5674 iter: 9 23:42:27 -4.62 -2.96 -524.393476 3 1 +1.6337 iter: 10 23:43:30 -4.69 -3.16 -524.403280 3 1 +1.5790 iter: 11 23:44:33 -4.49 -3.06 -524.394463 3 1 +1.6506 iter: 12 23:45:36 -4.43 -3.08 -524.399237 2 1 +1.6137 iter: 13 23:46:39 -4.68 -3.36 -524.390323 3 1 +1.6249 iter: 14 23:47:42 -5.16 -3.55 -524.392881 3 1 +1.6264 iter: 15 23:48:45 -5.42 -3.63 -524.394436 2 1 +1.6141 iter: 16 23:49:47 -5.85 -3.82 -524.394294 2 1 +1.6094 iter: 17 23:50:50 -6.31 -3.92 -524.393906 2 1 +1.6156 iter: 18 23:51:53 -6.26 -3.88 -524.395088 2 1 +1.6077 iter: 19 23:52:56 -5.96 -3.94 -524.392270 2 1 +1.6084 iter: 20 23:53:59 -6.26 -3.95 -524.393366 2 1 +1.6141 iter: 21 23:55:01 -6.44 -3.95 -524.394486 2 1 +1.6086 iter: 22 23:56:04 -6.76 -4.24 -524.393569 2 1 +1.6102 iter: 23 23:57:07 -6.70 -4.17 -524.394551 2 1 +1.6071 iter: 24 23:58:09 -6.92 -4.48 -524.394251 2 1 +1.6055 iter: 25 23:59:12 -7.07 -4.58 -524.394530 2 1 +1.6033 iter: 26 00:00:15 -7.23 -4.67 -524.394345 2 1 +1.6059 iter: 27 00:01:18 -7.22 -4.34 -524.394769 2 1 +1.6026 iter: 28 00:02:21 -7.63 -4.91 -524.394599 2 1 +1.6012 Converged after 28 iterations. Dipole moment: (-54.049867, -54.494210, -0.329632) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.604507) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000922) 1 O ( 0.000000, 0.000000, 0.023053) 2 O ( 0.000000, 0.000000, -0.008924) 3 O ( 0.000000, 0.000000, -0.008965) 4 O ( 0.000000, 0.000000, -0.001811) 5 O ( 0.000000, 0.000000, 0.002541) 6 O ( 0.000000, 0.000000, -0.001007) 7 O ( 0.000000, 0.000000, -0.000942) 8 O ( 0.000000, 0.000000, 0.070106) 9 O ( 0.000000, 0.000000, -0.002192) 10 O ( 0.000000, 0.000000, 0.001248) 11 O ( 0.000000, 0.000000, 0.001658) 12 O ( 0.000000, 0.000000, -0.219725) 13 O ( 0.000000, 0.000000, -0.011489) 14 O ( 0.000000, 0.000000, -0.000047) 15 O ( 0.000000, 0.000000, 0.023269) 16 O ( 0.000000, 0.000000, -0.008973) 17 O ( 0.000000, 0.000000, -0.009015) 18 O ( 0.000000, 0.000000, 0.000437) 19 O ( 0.000000, 0.000000, -0.005292) 20 O ( 0.000000, 0.000000, -0.001469) 21 O ( 0.000000, 0.000000, -0.001402) 22 O ( 0.000000, 0.000000, 0.021972) 23 O ( 0.000000, 0.000000, 0.003159) 24 O ( 0.000000, 0.000000, 0.001293) 25 O ( 0.000000, 0.000000, 0.001597) 26 O ( 0.000000, 0.000000, -0.072561) 27 O ( 0.000000, 0.000000, -0.003412) 28 O ( 0.000000, 0.000000, -0.003428) 29 O ( 0.000000, 0.000000, 0.001847) 30 O ( 0.000000, 0.000000, 0.023001) 31 O ( 0.000000, 0.000000, -0.007480) 32 O ( 0.000000, 0.000000, -0.007508) 33 O ( 0.000000, 0.000000, -0.000216) 34 O ( 0.000000, 0.000000, -0.002172) 35 O ( 0.000000, 0.000000, -0.001178) 36 O ( 0.000000, 0.000000, -0.001105) 37 O ( 0.000000, 0.000000, 0.001958) 38 O ( 0.000000, 0.000000, -0.001566) 39 O ( 0.000000, 0.000000, -0.002700) 40 O ( 0.000000, 0.000000, -0.002481) 41 O ( 0.000000, 0.000000, 0.013732) 42 O ( 0.000000, 0.000000, 0.013160) 43 O ( 0.000000, 0.000000, 0.131654) 44 O ( 0.000000, 0.000000, 0.130909) 45 O ( 0.000000, 0.000000, 0.133015) 46 Ru ( 0.000000, 0.000000, -0.104888) 47 Ru ( 0.000000, 0.000000, 0.530000) 48 Ru ( 0.000000, 0.000000, -0.070543) 49 Ru ( 0.000000, 0.000000, 0.002112) 50 Ru ( 0.000000, 0.000000, 0.004020) 51 Ru ( 0.000000, 0.000000, 0.024816) 52 Ru ( 0.000000, 0.000000, 0.049442) 53 Ru ( 0.000000, 0.000000, -0.847415) 54 Ru ( 0.000000, 0.000000, -0.161145) 55 Ru ( 0.000000, 0.000000, 0.545757) 56 Ru ( 0.000000, 0.000000, -0.074019) 57 Ru ( 0.000000, 0.000000, 0.035424) 58 Ru ( 0.000000, 0.000000, 0.099242) 59 Ru ( 0.000000, 0.000000, 0.019805) 60 Ru ( 0.000000, 0.000000, 0.016031) 61 Ru ( 0.000000, 0.000000, 0.014965) 62 Ru ( 0.000000, 0.000000, -0.116490) 63 Ru ( 0.000000, 0.000000, 0.528310) 64 Ru ( 0.000000, 0.000000, -0.085593) 65 Ru ( 0.000000, 0.000000, 0.041492) 66 Ru ( 0.000000, 0.000000, -0.107074) 67 Ru ( 0.000000, 0.000000, 0.055231) 68 Ru ( 0.000000, 0.000000, 0.051314) 69 O ( 0.000000, 0.000000, 0.021378) 70 O ( 0.000000, 0.000000, 0.005222) 71 O ( 0.000000, 0.000000, 0.023305) 72 O ( 0.000000, 0.000000, -0.011222) 73 Ni ( 0.000000, 0.000000, 0.772857) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +394.211149 Potential: -556.058592 External: +0.000000 XC: -385.210647 Entropy (-ST): -1.704366 Local: +23.515674 -------------------------- Free energy: -525.246782 Extrapolated: -524.394599 Dipole-layer corrected work functions: 5.655296, 6.655372 eV Spin contamination: 2.357036 electrons Fermi level: -6.15533 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31569 0.27750 -6.21637 0.21601 0 341 -6.18597 0.19199 -6.11440 0.13302 0 342 -6.15485 0.16626 -6.11266 0.13164 0 343 -6.12110 0.13841 -6.04801 0.08493 1 340 -6.26860 0.25211 -6.16557 0.17519 1 341 -6.22458 0.22217 -6.14294 0.15635 1 342 -6.17904 0.18633 -6.10148 0.12284 1 343 -6.14483 0.15792 -6.03966 0.07975 No gap Forces in eV/Ang: 0 O 0.00128 -0.01786 -0.35611 1 O -0.00144 0.00781 0.43857 2 O -0.46732 0.00221 -0.66642 3 O 0.46656 0.00233 -0.66683 4 O -0.00227 0.00503 -0.01223 5 O 0.01791 0.08366 0.44653 6 O -0.03421 0.00087 -0.04929 7 O 0.03760 0.00012 -0.03720 8 O -0.03408 0.49797 -0.26284 9 O -0.00309 0.00449 -0.00444 10 O -0.02901 0.09910 -0.00449 11 O 0.02131 0.09791 -0.00136 12 O 0.01261 0.05332 0.48597 13 O -0.03109 -0.19290 0.01085 14 O 0.00139 0.01961 -0.32899 15 O -0.00101 -0.00338 0.44844 16 O -0.47313 -0.00367 -0.66695 17 O 0.47230 -0.00378 -0.66734 18 O -0.00376 -0.00185 0.00728 19 O 0.01731 -0.11193 0.24947 20 O -0.04292 -0.00235 -0.05160 21 O 0.04682 0.00031 -0.03721 22 O -0.02123 -0.10906 -0.10046 23 O -0.00560 0.02621 -0.01852 24 O -0.04370 0.09614 0.04126 25 O 0.02986 0.09577 0.03251 26 O -0.01480 -0.20296 -0.57472 27 O 0.09613 0.10533 0.18875 28 O -0.04223 0.10151 0.21178 29 O 0.00136 -0.03619 -0.35964 30 O -0.00274 0.00194 0.43432 31 O -0.46875 0.00108 -0.66981 32 O 0.46799 0.00109 -0.67036 33 O -0.01058 -0.00201 -0.01618 34 O 0.01770 -0.12943 0.40981 35 O -0.02984 -0.00036 -0.05953 36 O 0.03356 -0.00195 -0.04458 37 O -0.02628 -0.40846 0.33120 38 O -0.00133 -0.05228 0.05289 39 O 0.06850 -0.03605 0.09112 40 O -0.06258 -0.04150 0.10465 41 O 0.20428 -0.01734 0.00887 42 O -0.16966 -0.04022 0.01719 43 O -0.00044 -0.00204 1.48637 44 O -0.00052 0.00347 1.48573 45 O -0.00031 -0.00176 1.48162 46 Ru 0.00054 -0.00403 1.64823 47 Ru 0.00201 -0.00538 -2.42304 48 Ru 0.00579 -0.00788 0.47156 49 Ru -0.01084 -0.09494 -0.32279 50 Ru 0.00076 0.19411 -0.21601 51 Ru -0.00620 -0.02421 -0.03487 52 Ru 0.01022 0.02677 0.06877 53 Ru 0.01224 0.03585 -0.04620 54 Ru 0.00076 0.00018 1.63811 55 Ru 0.00255 0.00484 -2.43119 56 Ru 0.00431 -0.00734 0.49128 57 Ru -0.01144 0.10016 -0.29447 58 Ru -0.00636 0.01397 -0.00161 59 Ru -0.00822 0.01184 -0.03404 60 Ru 0.00835 0.09139 0.02430 61 Ru 0.01967 -0.40247 -0.36952 62 Ru 0.00056 0.00193 1.66082 63 Ru 0.00252 -0.00195 -2.42427 64 Ru 0.01029 0.00745 0.47302 65 Ru -0.01109 0.05036 -0.31523 66 Ru -0.00111 0.01957 0.15761 67 Ru -0.00637 0.00240 -0.06559 68 Ru 0.00962 0.07213 0.07857 69 O -0.00779 -0.09380 0.02702 70 O 0.00225 0.00679 -0.00400 71 O -0.00468 0.03763 0.15285 72 O 0.04392 -0.18285 -0.00797 73 Ni 0.01608 0.13966 -0.61750 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203012 -0.000303 20.178228 ( 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 -0.005587 0.039712 23.310742 ( 0.0000, 0.0000, 0.0000) 9 O 3.199932 0.000177 22.718397 ( 0.0000, 0.0000, 0.0000) 10 O 1.249618 1.553485 21.415689 ( 0.0000, 0.0000, 0.0000) 11 O 5.155232 1.554500 21.413165 ( 0.0000, 0.0000, 0.0000) 12 O -0.009138 0.046984 25.797301 ( 0.0000, 0.0000, 0.0000) 13 O 4.409653 1.551614 24.616787 ( 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 3.202265 3.107612 20.180278 ( 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 -0.005028 3.116933 23.370037 ( 0.0000, 0.0000, 0.0000) 23 O 3.199627 3.108556 22.712482 ( 0.0000, 0.0000, 0.0000) 24 O 1.247579 4.668506 21.414792 ( 0.0000, 0.0000, 0.0000) 25 O 5.157850 4.667305 21.411786 ( 0.0000, 0.0000, 0.0000) 26 O -0.006632 3.107380 25.784274 ( 0.0000, 0.0000, 0.0000) 27 O 4.429427 4.663546 24.647166 ( 0.0000, 0.0000, 0.0000) 28 O 1.947045 4.664941 24.637272 ( 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 3.204618 6.217011 20.176004 ( 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 -0.007613 6.181935 23.427518 ( 0.0000, 0.0000, 0.0000) 38 O 3.200837 6.211989 22.724735 ( 0.0000, 0.0000, 0.0000) 39 O 1.255851 7.766823 21.412896 ( 0.0000, 0.0000, 0.0000) 40 O 5.150596 7.767688 21.410493 ( 0.0000, 0.0000, 0.0000) 41 O 4.426755 7.764238 24.657345 ( 0.0000, 0.0000, 0.0000) 42 O 1.948238 7.761477 24.642433 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005054 -0.008344 21.446495 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203530 1.548539 21.456571 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186065 -0.026729 24.852403 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011157 1.477116 24.682420 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004794 3.124969 21.404979 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203855 4.665309 21.456233 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186085 3.109355 24.835114 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010427 4.610055 24.602186 ( 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 0.004823 6.231573 21.441650 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204201 7.769648 21.459485 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186836 6.245940 24.845385 ( 0.0000, 0.0000, 0.0000) 69 O 3.189229 6.175776 26.548579 ( 0.0000, 0.0000, 0.0000) 70 O 3.185198 3.084996 26.533888 ( 0.0000, 0.0000, 0.0000) 71 O 3.185846 0.041474 26.542721 ( 0.0000, 0.0000, 0.0000) 72 O 1.962706 1.551107 24.609972 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.011415 7.793293 24.603097 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:04:53 -1.88 +inf -524.842658 3 1 +1.4712 iter: 2 00:05:56 -2.00 -2.40 -549.815145 4 1 +0.7884 iter: 3 00:06:59 -2.16 -1.42 -524.618457 4 1 +1.0899 iter: 4 00:08:02 -2.81 -2.38 -524.513205 3 1 +1.4733 iter: 5 00:09:05 -3.38 -2.65 -524.490079 3 1 +1.4649 iter: 6 00:10:07 -3.83 -2.89 -524.458618 2 1 +1.5253 iter: 7 00:11:10 -4.18 -3.22 -524.452109 3 1 +1.5712 iter: 8 00:12:13 -4.47 -3.14 -524.472449 3 1 +1.5336 iter: 9 00:13:15 -4.76 -3.09 -524.454078 3 1 +1.5452 iter: 10 00:14:18 -4.81 -3.43 -524.454217 3 1 +1.5815 iter: 11 00:15:21 -4.88 -3.30 -524.456950 3 1 +1.5398 iter: 12 00:16:23 -5.00 -3.29 -524.451637 2 1 +1.5600 iter: 13 00:17:26 -5.00 -3.61 -524.449543 3 1 +1.5674 iter: 14 00:18:29 -5.38 -3.59 -524.457813 3 1 +1.5511 iter: 15 00:19:31 -5.57 -3.58 -524.451905 3 1 +1.5555 iter: 16 00:20:34 -5.91 -3.97 -524.452408 2 1 +1.5581 iter: 17 00:21:36 -6.13 -3.99 -524.454147 2 1 +1.5454 iter: 18 00:22:38 -6.35 -3.78 -524.453250 2 1 +1.5509 iter: 19 00:23:41 -6.93 -4.15 -524.453044 2 1 +1.5512 iter: 20 00:24:44 -6.79 -4.21 -524.453735 2 1 +1.5512 iter: 21 00:25:46 -6.69 -4.25 -524.452719 2 1 +1.5500 iter: 22 00:26:49 -6.55 -4.25 -524.453226 2 1 +1.5510 iter: 23 00:27:52 -6.69 -4.39 -524.454615 2 1 +1.5429 iter: 24 00:28:54 -6.65 -3.99 -524.453217 2 1 +1.5480 iter: 25 00:29:57 -6.89 -4.35 -524.453567 2 1 +1.5460 iter: 26 00:31:00 -7.00 -4.61 -524.453677 2 1 +1.5465 iter: 27 00:32:03 -7.29 -4.60 -524.453490 2 1 +1.5451 iter: 28 00:33:06 -7.60 -4.70 -524.453621 2 1 +1.5444 Converged after 28 iterations. Dipole moment: (-53.985847, -56.629731, -0.330821) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.545739) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000405) 1 O ( 0.000000, 0.000000, 0.023116) 2 O ( 0.000000, 0.000000, -0.009317) 3 O ( 0.000000, 0.000000, -0.009359) 4 O ( 0.000000, 0.000000, -0.002035) 5 O ( 0.000000, 0.000000, 0.002400) 6 O ( 0.000000, 0.000000, -0.001038) 7 O ( 0.000000, 0.000000, -0.000978) 8 O ( 0.000000, 0.000000, 0.066322) 9 O ( 0.000000, 0.000000, -0.001621) 10 O ( 0.000000, 0.000000, 0.001112) 11 O ( 0.000000, 0.000000, 0.001536) 12 O ( 0.000000, 0.000000, -0.223465) 13 O ( 0.000000, 0.000000, -0.011606) 14 O ( 0.000000, 0.000000, 0.000100) 15 O ( 0.000000, 0.000000, 0.023343) 16 O ( 0.000000, 0.000000, -0.009063) 17 O ( 0.000000, 0.000000, -0.009103) 18 O ( 0.000000, 0.000000, 0.000143) 19 O ( 0.000000, 0.000000, -0.005466) 20 O ( 0.000000, 0.000000, -0.001484) 21 O ( 0.000000, 0.000000, -0.001423) 22 O ( 0.000000, 0.000000, 0.023594) 23 O ( 0.000000, 0.000000, 0.003679) 24 O ( 0.000000, 0.000000, 0.000892) 25 O ( 0.000000, 0.000000, 0.001235) 26 O ( 0.000000, 0.000000, -0.067490) 27 O ( 0.000000, 0.000000, -0.003119) 28 O ( 0.000000, 0.000000, -0.003112) 29 O ( 0.000000, 0.000000, 0.001990) 30 O ( 0.000000, 0.000000, 0.023025) 31 O ( 0.000000, 0.000000, -0.008306) 32 O ( 0.000000, 0.000000, -0.008337) 33 O ( 0.000000, 0.000000, -0.000522) 34 O ( 0.000000, 0.000000, -0.002168) 35 O ( 0.000000, 0.000000, -0.001236) 36 O ( 0.000000, 0.000000, -0.001170) 37 O ( 0.000000, 0.000000, 0.004629) 38 O ( 0.000000, 0.000000, 0.000045) 39 O ( 0.000000, 0.000000, -0.003233) 40 O ( 0.000000, 0.000000, -0.003007) 41 O ( 0.000000, 0.000000, 0.014119) 42 O ( 0.000000, 0.000000, 0.013558) 43 O ( 0.000000, 0.000000, 0.131953) 44 O ( 0.000000, 0.000000, 0.130229) 45 O ( 0.000000, 0.000000, 0.133303) 46 Ru ( 0.000000, 0.000000, -0.122798) 47 Ru ( 0.000000, 0.000000, 0.529244) 48 Ru ( 0.000000, 0.000000, -0.072636) 49 Ru ( 0.000000, 0.000000, 0.005599) 50 Ru ( 0.000000, 0.000000, 0.011561) 51 Ru ( 0.000000, 0.000000, 0.022676) 52 Ru ( 0.000000, 0.000000, 0.043466) 53 Ru ( 0.000000, 0.000000, -0.839933) 54 Ru ( 0.000000, 0.000000, -0.154879) 55 Ru ( 0.000000, 0.000000, 0.542428) 56 Ru ( 0.000000, 0.000000, -0.074893) 57 Ru ( 0.000000, 0.000000, 0.038150) 58 Ru ( 0.000000, 0.000000, 0.085635) 59 Ru ( 0.000000, 0.000000, 0.024001) 60 Ru ( 0.000000, 0.000000, 0.014515) 61 Ru ( 0.000000, 0.000000, 0.016862) 62 Ru ( 0.000000, 0.000000, -0.123698) 63 Ru ( 0.000000, 0.000000, 0.535133) 64 Ru ( 0.000000, 0.000000, -0.086916) 65 Ru ( 0.000000, 0.000000, 0.041616) 66 Ru ( 0.000000, 0.000000, -0.111271) 67 Ru ( 0.000000, 0.000000, 0.059142) 68 Ru ( 0.000000, 0.000000, 0.030488) 69 O ( 0.000000, 0.000000, 0.008619) 70 O ( 0.000000, 0.000000, 0.003393) 71 O ( 0.000000, 0.000000, 0.019517) 72 O ( 0.000000, 0.000000, -0.011408) 73 Ni ( 0.000000, 0.000000, 0.780865) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +397.148258 Potential: -558.556552 External: +0.000000 XC: -385.717576 Entropy (-ST): -1.704741 Local: +23.524620 -------------------------- Free energy: -525.305992 Extrapolated: -524.453621 Dipole-layer corrected work functions: 5.655782, 6.659464 eV Spin contamination: 2.373639 electrons Fermi level: -6.15762 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31130 0.27433 -6.22349 0.21965 0 341 -6.18744 0.19133 -6.11940 0.13520 0 342 -6.15392 0.16358 -6.11437 0.13117 0 343 -6.12902 0.14299 -6.05007 0.08479 1 340 -6.26909 0.25100 -6.17158 0.17828 1 341 -6.22435 0.22029 -6.14786 0.15854 1 342 -6.17932 0.18467 -6.10400 0.12302 1 343 -6.14179 0.15350 -6.04181 0.07967 No gap Forces in eV/Ang: 0 O 0.00124 -0.02169 -0.35888 1 O -0.00143 0.00970 0.44008 2 O -0.46608 0.00198 -0.66760 3 O 0.46529 0.00209 -0.66801 4 O -0.00062 -0.00175 -0.00970 5 O 0.01815 0.05878 0.46568 6 O -0.03289 0.00166 -0.05027 7 O 0.03614 0.00086 -0.03843 8 O -0.02183 0.20855 0.02658 9 O -0.00288 -0.02186 0.02537 10 O -0.01147 0.13291 -0.02379 11 O 0.00118 0.12750 -0.02504 12 O -0.01349 -0.20764 0.38464 13 O -0.01832 -0.18043 0.01564 14 O 0.00134 0.02636 -0.32969 15 O -0.00097 -0.00387 0.44733 16 O -0.47312 -0.00361 -0.66805 17 O 0.47233 -0.00370 -0.66840 18 O -0.00365 0.00283 0.01383 19 O 0.01713 -0.09274 0.24075 20 O -0.04382 -0.00269 -0.05251 21 O 0.04753 -0.00020 -0.03850 22 O -0.01688 -0.29154 -0.33394 23 O -0.00330 0.02436 0.01663 24 O -0.03768 0.10379 0.05358 25 O 0.01934 0.10368 0.04283 26 O 0.01694 -0.32520 -0.52393 27 O -0.01464 0.05083 0.13882 28 O -0.00538 0.05967 0.16797 29 O 0.00131 -0.03664 -0.36159 30 O -0.00256 0.00092 0.43361 31 O -0.46870 0.00155 -0.67090 32 O 0.46798 0.00155 -0.67143 33 O -0.00683 -0.00292 -0.02152 34 O 0.01799 -0.10958 0.44109 35 O -0.02880 -0.00059 -0.06044 36 O 0.03234 -0.00200 -0.04593 37 O -0.01848 -0.11892 -0.10330 38 O 0.00042 -0.03682 0.06750 39 O 0.01838 -0.01929 0.11880 40 O -0.02966 -0.02398 0.14510 41 O 0.11279 0.02385 -0.02217 42 O -0.11438 0.01432 0.00733 43 O -0.00040 -0.00359 1.48450 44 O -0.00052 0.00335 1.48551 45 O -0.00029 0.00008 1.48014 46 Ru 0.00051 -0.00331 1.64629 47 Ru 0.00202 -0.00492 -2.42416 48 Ru 0.00568 -0.00891 0.46146 49 Ru -0.01050 -0.09778 -0.32489 50 Ru -0.00056 0.24087 -0.53250 51 Ru -0.00499 -0.00172 -0.02572 52 Ru 0.01027 0.17872 0.04686 53 Ru 0.00231 0.47156 -0.06656 54 Ru 0.00075 -0.00014 1.63901 55 Ru 0.00246 0.00448 -2.43171 56 Ru 0.00417 -0.00860 0.48634 57 Ru -0.01103 0.10205 -0.27309 58 Ru -0.00635 -0.06823 -0.01251 59 Ru -0.00679 0.01609 -0.03228 60 Ru 0.01351 0.04967 0.02062 61 Ru 0.01116 -0.22008 0.10918 62 Ru 0.00056 0.00122 1.66233 63 Ru 0.00242 -0.00239 -2.42974 64 Ru 0.00952 0.00914 0.46751 65 Ru -0.01072 0.04661 -0.29806 66 Ru -0.00343 -0.05603 0.04454 67 Ru -0.00342 0.00211 -0.06500 68 Ru 0.01921 -0.06199 0.05515 69 O -0.01486 -0.06173 0.01650 70 O 0.00265 -0.00349 0.00617 71 O -0.00536 0.01250 0.13308 72 O 0.03797 -0.18659 -0.00477 73 Ni 0.01839 0.04375 -0.28347 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202954 -0.000242 20.177913 ( 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 -0.006212 0.053281 23.303618 ( 0.0000, 0.0000, 0.0000) 9 O 3.199830 0.000089 22.718173 ( 0.0000, 0.0000, 0.0000) 10 O 1.249323 1.556949 21.415075 ( 0.0000, 0.0000, 0.0000) 11 O 5.155219 1.557861 21.412563 ( 0.0000, 0.0000, 0.0000) 12 O -0.009249 0.048243 25.810481 ( 0.0000, 0.0000, 0.0000) 13 O 4.408846 1.546722 24.617192 ( 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 3.202128 3.107667 20.180513 ( 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 -0.005539 3.111749 23.365134 ( 0.0000, 0.0000, 0.0000) 23 O 3.199472 3.109280 22.712212 ( 0.0000, 0.0000, 0.0000) 24 O 1.246360 4.671407 21.416041 ( 0.0000, 0.0000, 0.0000) 25 O 5.158551 4.670197 21.412719 ( 0.0000, 0.0000, 0.0000) 26 O -0.006500 3.100304 25.766966 ( 0.0000, 0.0000, 0.0000) 27 O 4.431657 4.666348 24.653054 ( 0.0000, 0.0000, 0.0000) 28 O 1.944932 4.667826 24.644053 ( 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 3.204310 6.216942 20.175445 ( 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 -0.008191 6.172296 23.434650 ( 0.0000, 0.0000, 0.0000) 38 O 3.200819 6.210491 22.726148 ( 0.0000, 0.0000, 0.0000) 39 O 1.257133 7.766101 21.415498 ( 0.0000, 0.0000, 0.0000) 40 O 5.149109 7.766812 21.413699 ( 0.0000, 0.0000, 0.0000) 41 O 4.432244 7.763775 24.657383 ( 0.0000, 0.0000, 0.0000) 42 O 1.943052 7.760657 24.643079 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005005 -0.003608 21.438980 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203352 1.548013 21.455947 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186470 -0.026594 24.855724 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010897 1.474540 24.681924 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004563 3.125915 21.404174 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203600 4.665808 21.455510 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186488 3.111098 24.835550 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009943 4.600557 24.593600 ( 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 0.004732 6.232432 21.446276 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204050 7.769659 21.458254 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187337 6.249209 24.847064 ( 0.0000, 0.0000, 0.0000) 69 O 3.188894 6.173082 26.549932 ( 0.0000, 0.0000, 0.0000) 70 O 3.185267 3.085049 26.534224 ( 0.0000, 0.0000, 0.0000) 71 O 3.185698 0.042409 26.546356 ( 0.0000, 0.0000, 0.0000) 72 O 1.963969 1.546243 24.609763 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.010850 7.797604 24.585309 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:35:33 -2.30 +inf -524.745112 3 1 +1.3617 iter: 2 00:36:34 -2.16 -2.46 -547.479619 3 1 +0.7499 iter: 3 00:37:35 -2.28 -1.43 -524.382822 4 1 +1.3014 iter: 4 00:38:36 -2.98 -2.90 -524.506970 3 1 +1.4364 iter: 5 00:39:38 -3.46 -2.92 -524.497728 3 1 +1.4235 iter: 6 00:40:39 -3.92 -2.99 -524.488450 3 1 +1.5211 iter: 7 00:41:40 -4.38 -3.04 -524.485061 3 1 +1.5407 iter: 8 00:42:41 -4.62 -3.19 -524.488304 2 1 +1.5222 iter: 9 00:43:42 -5.02 -3.53 -524.490051 2 1 +1.5068 iter: 10 00:44:43 -5.36 -3.43 -524.483105 3 1 +1.5264 iter: 11 00:45:45 -5.21 -3.39 -524.485747 3 1 +1.5340 iter: 12 00:46:46 -5.21 -3.62 -524.487990 3 1 +1.5099 iter: 13 00:47:47 -5.42 -3.62 -524.485873 2 1 +1.5150 iter: 14 00:48:48 -5.65 -4.07 -524.484914 2 1 +1.5224 iter: 15 00:49:49 -6.00 -3.84 -524.487445 2 1 +1.5174 iter: 16 00:50:50 -6.66 -4.12 -524.486853 2 1 +1.5140 iter: 17 00:51:51 -6.71 -4.15 -524.486433 2 1 +1.5178 iter: 18 00:52:52 -6.86 -4.14 -524.486589 2 1 +1.5163 iter: 19 00:53:53 -6.81 -4.34 -524.487388 2 1 +1.5131 iter: 20 00:54:56 -6.95 -4.35 -524.486690 2 1 +1.5136 iter: 21 00:55:57 -7.06 -4.44 -524.486856 2 1 +1.5140 iter: 22 00:56:59 -6.86 -4.40 -524.487401 2 1 +1.5092 iter: 23 00:58:00 -6.97 -4.45 -524.487269 2 1 +1.5089 iter: 24 00:59:00 -7.32 -4.94 -524.487180 2 1 +1.5081 iter: 25 01:00:01 -7.71 -4.93 -524.487327 2 1 +1.5074 Converged after 25 iterations. Dipole moment: (-53.919098, -57.918043, -0.331664) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.509609) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000131) 1 O ( 0.000000, 0.000000, 0.023206) 2 O ( 0.000000, 0.000000, -0.009577) 3 O ( 0.000000, 0.000000, -0.009620) 4 O ( 0.000000, 0.000000, -0.002233) 5 O ( 0.000000, 0.000000, 0.002140) 6 O ( 0.000000, 0.000000, -0.001066) 7 O ( 0.000000, 0.000000, -0.001012) 8 O ( 0.000000, 0.000000, 0.066304) 9 O ( 0.000000, 0.000000, -0.000880) 10 O ( 0.000000, 0.000000, 0.001068) 11 O ( 0.000000, 0.000000, 0.001505) 12 O ( 0.000000, 0.000000, -0.228713) 13 O ( 0.000000, 0.000000, -0.011557) 14 O ( 0.000000, 0.000000, 0.000244) 15 O ( 0.000000, 0.000000, 0.023431) 16 O ( 0.000000, 0.000000, -0.009118) 17 O ( 0.000000, 0.000000, -0.009156) 18 O ( 0.000000, 0.000000, -0.000191) 19 O ( 0.000000, 0.000000, -0.005479) 20 O ( 0.000000, 0.000000, -0.001505) 21 O ( 0.000000, 0.000000, -0.001448) 22 O ( 0.000000, 0.000000, 0.023661) 23 O ( 0.000000, 0.000000, 0.003978) 24 O ( 0.000000, 0.000000, 0.000643) 25 O ( 0.000000, 0.000000, 0.001016) 26 O ( 0.000000, 0.000000, -0.064884) 27 O ( 0.000000, 0.000000, -0.002735) 28 O ( 0.000000, 0.000000, -0.002727) 29 O ( 0.000000, 0.000000, 0.002170) 30 O ( 0.000000, 0.000000, 0.023094) 31 O ( 0.000000, 0.000000, -0.008771) 32 O ( 0.000000, 0.000000, -0.008803) 33 O ( 0.000000, 0.000000, -0.000745) 34 O ( 0.000000, 0.000000, -0.002058) 35 O ( 0.000000, 0.000000, -0.001293) 36 O ( 0.000000, 0.000000, -0.001232) 37 O ( 0.000000, 0.000000, 0.005701) 38 O ( 0.000000, 0.000000, 0.001751) 39 O ( 0.000000, 0.000000, -0.003393) 40 O ( 0.000000, 0.000000, -0.003148) 41 O ( 0.000000, 0.000000, 0.014612) 42 O ( 0.000000, 0.000000, 0.014102) 43 O ( 0.000000, 0.000000, 0.132555) 44 O ( 0.000000, 0.000000, 0.130262) 45 O ( 0.000000, 0.000000, 0.133886) 46 Ru ( 0.000000, 0.000000, -0.133721) 47 Ru ( 0.000000, 0.000000, 0.530954) 48 Ru ( 0.000000, 0.000000, -0.074361) 49 Ru ( 0.000000, 0.000000, 0.006510) 50 Ru ( 0.000000, 0.000000, 0.016436) 51 Ru ( 0.000000, 0.000000, 0.020198) 52 Ru ( 0.000000, 0.000000, 0.037452) 53 Ru ( 0.000000, 0.000000, -0.840154) 54 Ru ( 0.000000, 0.000000, -0.151712) 55 Ru ( 0.000000, 0.000000, 0.542732) 56 Ru ( 0.000000, 0.000000, -0.076052) 57 Ru ( 0.000000, 0.000000, 0.039486) 58 Ru ( 0.000000, 0.000000, 0.080846) 59 Ru ( 0.000000, 0.000000, 0.030214) 60 Ru ( 0.000000, 0.000000, 0.014527) 61 Ru ( 0.000000, 0.000000, 0.026377) 62 Ru ( 0.000000, 0.000000, -0.127461) 63 Ru ( 0.000000, 0.000000, 0.541841) 64 Ru ( 0.000000, 0.000000, -0.088777) 65 Ru ( 0.000000, 0.000000, 0.042105) 66 Ru ( 0.000000, 0.000000, -0.113861) 67 Ru ( 0.000000, 0.000000, 0.061982) 68 Ru ( 0.000000, 0.000000, 0.011279) 69 O ( 0.000000, 0.000000, -0.003172) 70 O ( 0.000000, 0.000000, 0.003524) 71 O ( 0.000000, 0.000000, 0.014768) 72 O ( 0.000000, 0.000000, -0.011421) 73 Ni ( 0.000000, 0.000000, 0.786330) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.225227 Potential: -559.489768 External: +0.000000 XC: -385.909703 Entropy (-ST): -1.702335 Local: +23.538084 -------------------------- Free energy: -525.338495 Extrapolated: -524.487327 Dipole-layer corrected work functions: 5.655543, 6.661782 eV Spin contamination: 2.407919 electrons Fermi level: -6.15866 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30870 0.27254 -6.22694 0.22145 0 341 -6.18876 0.19156 -6.12109 0.13572 0 342 -6.15254 0.16156 -6.11553 0.13127 0 343 -6.13341 0.14573 -6.05214 0.08544 1 340 -6.26920 0.25042 -6.17537 0.18056 1 341 -6.22387 0.21916 -6.15100 0.16029 1 342 -6.17936 0.18385 -6.10578 0.12360 1 343 -6.13997 0.15114 -6.04276 0.07962 No gap Forces in eV/Ang: 0 O 0.00122 -0.02309 -0.36074 1 O -0.00145 0.01065 0.44120 2 O -0.46535 0.00159 -0.66724 3 O 0.46452 0.00169 -0.66765 4 O 0.00041 -0.00564 -0.00608 5 O 0.01796 0.05466 0.44184 6 O -0.03257 0.00214 -0.04852 7 O 0.03573 0.00122 -0.03687 8 O -0.02479 0.18455 0.05393 9 O -0.00269 -0.03231 0.01600 10 O 0.01780 0.13979 -0.05784 11 O -0.02640 0.12739 -0.06046 12 O -0.00999 -0.12735 0.18186 13 O -0.00312 -0.12470 0.01765 14 O 0.00131 0.02930 -0.32671 15 O -0.00096 -0.00414 0.44685 16 O -0.47302 -0.00352 -0.66747 17 O 0.47225 -0.00359 -0.66781 18 O -0.00447 0.01238 0.00884 19 O 0.01701 -0.08284 0.22996 20 O -0.04381 -0.00300 -0.05250 21 O 0.04739 -0.00060 -0.03887 22 O -0.01252 -0.27370 -0.35712 23 O -0.00228 0.02329 0.03477 24 O -0.01628 0.08148 0.04619 25 O -0.00028 0.08301 0.03622 26 O -0.01893 -0.35601 -0.32299 27 O -0.04395 0.00061 0.12649 28 O 0.00250 0.00833 0.14765 29 O 0.00125 -0.03518 -0.35993 30 O -0.00241 0.00012 0.43331 31 O -0.46865 0.00205 -0.67044 32 O 0.46797 0.00203 -0.67097 33 O -0.00454 -0.00344 -0.02687 34 O 0.01794 -0.09597 0.45507 35 O -0.02863 -0.00063 -0.05965 36 O 0.03206 -0.00184 -0.04563 37 O -0.02636 -0.00030 -0.26629 38 O 0.00213 -0.02949 0.05876 39 O -0.03304 -0.00166 0.10277 40 O 0.00609 -0.00414 0.12883 41 O 0.02826 0.03795 -0.03253 42 O -0.05207 0.04915 0.00987 43 O -0.00037 -0.00450 1.48307 44 O -0.00051 0.00315 1.48505 45 O -0.00028 0.00138 1.47880 46 Ru 0.00047 -0.00293 1.64541 47 Ru 0.00204 -0.00478 -2.42197 48 Ru 0.00570 -0.00965 0.45286 49 Ru -0.01044 -0.08204 -0.34177 50 Ru -0.00407 0.17176 -0.46483 51 Ru -0.00467 0.01523 0.00538 52 Ru 0.00328 0.16818 0.04873 53 Ru -0.00057 0.28468 -0.02420 54 Ru 0.00077 -0.00006 1.63789 55 Ru 0.00238 0.00454 -2.42905 56 Ru 0.00410 -0.01022 0.48449 57 Ru -0.01082 0.10528 -0.26616 58 Ru -0.00695 -0.05520 -0.04664 59 Ru -0.00627 0.01961 -0.00568 60 Ru 0.00783 0.00198 0.01523 61 Ru -0.00036 -0.03660 0.24930 62 Ru 0.00055 0.00083 1.66242 63 Ru 0.00232 -0.00259 -2.43048 64 Ru 0.00893 0.01068 0.46106 65 Ru -0.01040 0.02496 -0.30049 66 Ru -0.00677 -0.05039 -0.01034 67 Ru -0.00305 -0.00044 -0.01220 68 Ru 0.01141 -0.06648 0.03593 69 O -0.01715 -0.04011 0.01301 70 O 0.00389 -0.01528 0.01150 71 O -0.00661 -0.00959 0.10275 72 O 0.03789 -0.13823 0.00537 73 Ni 0.01680 0.01997 -0.08358 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ru O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202898 -0.000316 20.177451 ( 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 -0.007586 0.074476 23.295400 ( 0.0000, 0.0000, 0.0000) 9 O 3.199648 -0.000756 22.718030 ( 0.0000, 0.0000, 0.0000) 10 O 1.249660 1.564182 21.412740 ( 0.0000, 0.0000, 0.0000) 11 O 5.154341 1.564634 21.410177 ( 0.0000, 0.0000, 0.0000) 12 O -0.009527 0.048725 25.828597 ( 0.0000, 0.0000, 0.0000) 13 O 4.407944 1.538724 24.618074 ( 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 3.201856 3.108093 20.180935 ( 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 -0.006386 3.100215 23.351885 ( 0.0000, 0.0000, 0.0000) 23 O 3.199238 3.110654 22.712726 ( 0.0000, 0.0000, 0.0000) 24 O 1.244735 4.676435 21.418436 ( 0.0000, 0.0000, 0.0000) 25 O 5.159210 4.675264 21.414526 ( 0.0000, 0.0000, 0.0000) 26 O -0.007200 3.084059 25.740925 ( 0.0000, 0.0000, 0.0000) 27 O 4.433479 4.669409 24.663017 ( 0.0000, 0.0000, 0.0000) 28 O 1.942290 4.671107 24.655460 ( 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 3.203850 6.216783 20.174161 ( 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 -0.009588 6.160970 23.437182 ( 0.0000, 0.0000, 0.0000) 38 O 3.200857 6.208059 22.728968 ( 0.0000, 0.0000, 0.0000) 39 O 1.257542 7.765345 21.420598 ( 0.0000, 0.0000, 0.0000) 40 O 5.147726 7.765839 21.420067 ( 0.0000, 0.0000, 0.0000) 41 O 4.438919 7.764025 24.656706 ( 0.0000, 0.0000, 0.0000) 42 O 1.936057 7.760911 24.644159 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004819 0.004829 21.421545 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203033 1.547830 21.455630 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186973 -0.023553 24.861248 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010596 1.473567 24.681353 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004122 3.126373 21.401786 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203153 4.666873 21.454807 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187084 3.112785 24.836294 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009460 4.589769 24.588516 ( 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 0.004445 6.232768 21.451509 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203797 7.769624 21.457117 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188096 6.252338 24.849659 ( 0.0000, 0.0000, 0.0000) 69 O 3.188106 6.169060 26.551959 ( 0.0000, 0.0000, 0.0000) 70 O 3.185444 3.084680 26.534999 ( 0.0000, 0.0000, 0.0000) 71 O 3.185369 0.043181 26.552464 ( 0.0000, 0.0000, 0.0000) 72 O 1.966312 1.537945 24.609716 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009814 7.803412 24.562830 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:02:30 -2.00 +inf -524.640247 2 1 +1.4715 iter: 2 01:03:31 -2.49 -2.64 -529.453434 3 1 +1.3918 iter: 3 01:04:32 -2.78 -1.70 -524.506308 3 1 +1.4892 iter: 4 01:05:33 -3.15 -2.99 -524.668393 2 1 +1.3412 iter: 5 01:06:35 -3.65 -2.53 -524.542563 3 1 +1.4707 iter: 6 01:07:36 -4.16 -3.00 -524.534497 3 1 +1.4496 iter: 7 01:08:38 -4.58 -3.06 -524.529535 3 1 +1.4868 iter: 8 01:09:39 -4.71 -3.24 -524.517644 3 1 +1.5279 iter: 9 01:10:40 -5.21 -3.02 -524.517966 3 1 +1.5260 iter: 10 01:11:41 -4.90 -3.22 -524.526842 2 1 +1.4775 iter: 11 01:12:42 -5.08 -3.19 -524.517476 2 1 +1.4875 iter: 12 01:13:43 -4.94 -3.54 -524.523837 2 1 +1.4825 iter: 13 01:14:45 -5.09 -3.34 -524.521065 2 1 +1.4928 iter: 14 01:15:46 -5.50 -3.65 -524.518446 3 1 +1.4759 iter: 15 01:16:47 -5.49 -3.47 -524.516235 3 1 +1.4929 iter: 16 01:17:48 -6.13 -4.06 -524.517395 2 1 +1.4942 iter: 17 01:18:50 -6.15 -4.02 -524.516757 2 1 +1.4974 iter: 18 01:19:51 -6.42 -4.15 -524.516724 2 1 +1.4988 iter: 19 01:20:52 -6.41 -4.15 -524.518452 2 1 +1.4958 iter: 20 01:21:53 -6.63 -4.15 -524.517683 2 1 +1.4924 iter: 21 01:22:55 -6.70 -4.18 -524.517025 2 1 +1.4978 iter: 22 01:23:55 -6.77 -4.10 -524.517086 2 1 +1.4968 iter: 23 01:24:56 -6.67 -4.31 -524.517605 2 1 +1.4936 iter: 24 01:25:58 -7.19 -4.68 -524.517378 2 1 +1.4922 iter: 25 01:26:59 -7.57 -4.70 -524.517451 2 1 +1.4919 Converged after 25 iterations. Dipole moment: (-53.680292, -59.759397, -0.331225) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.492494) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000069) 1 O ( 0.000000, 0.000000, 0.023311) 2 O ( 0.000000, 0.000000, -0.009855) 3 O ( 0.000000, 0.000000, -0.009899) 4 O ( 0.000000, 0.000000, -0.002387) 5 O ( 0.000000, 0.000000, 0.001752) 6 O ( 0.000000, 0.000000, -0.001085) 7 O ( 0.000000, 0.000000, -0.001040) 8 O ( 0.000000, 0.000000, 0.066549) 9 O ( 0.000000, 0.000000, 0.000275) 10 O ( 0.000000, 0.000000, 0.001175) 11 O ( 0.000000, 0.000000, 0.001623) 12 O ( 0.000000, 0.000000, -0.236209) 13 O ( 0.000000, 0.000000, -0.011269) 14 O ( 0.000000, 0.000000, 0.000291) 15 O ( 0.000000, 0.000000, 0.023556) 16 O ( 0.000000, 0.000000, -0.009232) 17 O ( 0.000000, 0.000000, -0.009266) 18 O ( 0.000000, 0.000000, -0.000570) 19 O ( 0.000000, 0.000000, -0.005471) 20 O ( 0.000000, 0.000000, -0.001511) 21 O ( 0.000000, 0.000000, -0.001461) 22 O ( 0.000000, 0.000000, 0.023273) 23 O ( 0.000000, 0.000000, 0.004134) 24 O ( 0.000000, 0.000000, 0.000483) 25 O ( 0.000000, 0.000000, 0.000910) 26 O ( 0.000000, 0.000000, -0.060883) 27 O ( 0.000000, 0.000000, -0.002207) 28 O ( 0.000000, 0.000000, -0.002211) 29 O ( 0.000000, 0.000000, 0.002377) 30 O ( 0.000000, 0.000000, 0.023212) 31 O ( 0.000000, 0.000000, -0.009116) 32 O ( 0.000000, 0.000000, -0.009146) 33 O ( 0.000000, 0.000000, -0.000981) 34 O ( 0.000000, 0.000000, -0.001775) 35 O ( 0.000000, 0.000000, -0.001328) 36 O ( 0.000000, 0.000000, -0.001277) 37 O ( 0.000000, 0.000000, 0.006531) 38 O ( 0.000000, 0.000000, 0.003441) 39 O ( 0.000000, 0.000000, -0.003436) 40 O ( 0.000000, 0.000000, -0.003144) 41 O ( 0.000000, 0.000000, 0.015030) 42 O ( 0.000000, 0.000000, 0.014680) 43 O ( 0.000000, 0.000000, 0.133018) 44 O ( 0.000000, 0.000000, 0.130334) 45 O ( 0.000000, 0.000000, 0.134409) 46 Ru ( 0.000000, 0.000000, -0.141854) 47 Ru ( 0.000000, 0.000000, 0.532763) 48 Ru ( 0.000000, 0.000000, -0.075708) 49 Ru ( 0.000000, 0.000000, 0.006118) 50 Ru ( 0.000000, 0.000000, 0.022208) 51 Ru ( 0.000000, 0.000000, 0.016320) 52 Ru ( 0.000000, 0.000000, 0.027716) 53 Ru ( 0.000000, 0.000000, -0.837324) 54 Ru ( 0.000000, 0.000000, -0.151222) 55 Ru ( 0.000000, 0.000000, 0.544328) 56 Ru ( 0.000000, 0.000000, -0.077199) 57 Ru ( 0.000000, 0.000000, 0.040697) 58 Ru ( 0.000000, 0.000000, 0.080761) 59 Ru ( 0.000000, 0.000000, 0.037802) 60 Ru ( 0.000000, 0.000000, 0.016077) 61 Ru ( 0.000000, 0.000000, 0.045811) 62 Ru ( 0.000000, 0.000000, -0.129824) 63 Ru ( 0.000000, 0.000000, 0.547473) 64 Ru ( 0.000000, 0.000000, -0.091006) 65 Ru ( 0.000000, 0.000000, 0.042890) 66 Ru ( 0.000000, 0.000000, -0.115734) 67 Ru ( 0.000000, 0.000000, 0.064834) 68 Ru ( 0.000000, 0.000000, -0.007542) 69 O ( 0.000000, 0.000000, -0.014816) 70 O ( 0.000000, 0.000000, 0.004963) 71 O ( 0.000000, 0.000000, 0.007350) 72 O ( 0.000000, 0.000000, -0.011207) 73 Ni ( 0.000000, 0.000000, 0.789071) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +399.065054 Potential: -560.242424 External: +0.000000 XC: -386.054399 Entropy (-ST): -1.699320 Local: +23.563979 -------------------------- Free energy: -525.367111 Extrapolated: -524.517451 Dipole-layer corrected work functions: 5.655625, 6.660533 eV Spin contamination: 2.440196 electrons Fermi level: -6.15808 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30616 0.27157 -6.22751 0.22231 0 341 -6.18996 0.19301 -6.11986 0.13520 0 342 -6.14869 0.15885 -6.11524 0.13150 0 343 -6.13868 0.15055 -6.05340 0.08661 1 340 -6.26814 0.25012 -6.17693 0.18233 1 341 -6.22252 0.21859 -6.15204 0.16164 1 342 -6.17750 0.18280 -6.10690 0.12492 1 343 -6.13660 0.14883 -6.04180 0.07939 No gap Forces in eV/Ang: 0 O 0.00116 -0.02528 -0.36270 1 O -0.00152 0.01134 0.44024 2 O -0.46545 0.00112 -0.66723 3 O 0.46457 0.00121 -0.66765 4 O 0.00090 -0.01225 0.01004 5 O 0.01755 0.05219 0.37803 6 O -0.03338 0.00266 -0.04489 7 O 0.03643 0.00145 -0.03350 8 O 0.00282 0.00076 0.03606 9 O -0.00293 -0.03255 -0.00691 10 O 0.06854 0.10262 -0.11406 11 O -0.06996 0.08555 -0.11752 12 O -0.02060 -0.00156 -0.09041 13 O 0.02261 -0.03277 0.02662 14 O 0.00126 0.03095 -0.32052 15 O -0.00092 -0.00443 0.44521 16 O -0.47369 -0.00340 -0.66710 17 O 0.47296 -0.00342 -0.66742 18 O -0.00551 0.03105 0.00071 19 O 0.01667 -0.06916 0.20092 20 O -0.04314 -0.00364 -0.05263 21 O 0.04653 -0.00131 -0.03957 22 O 0.03031 -0.12904 -0.16824 23 O -0.00147 0.01660 0.05795 24 O 0.02229 0.02549 0.02223 25 O -0.03015 0.02297 0.01775 26 O 0.01019 -0.32555 -0.05427 27 O -0.05178 -0.09965 0.07105 28 O 0.04760 -0.09640 0.08866 29 O 0.00114 -0.03091 -0.35635 30 O -0.00219 -0.00084 0.43090 31 O -0.46933 0.00270 -0.67040 32 O 0.46871 0.00267 -0.67094 33 O -0.00245 0.00028 -0.02603 34 O 0.01763 -0.08030 0.47634 35 O -0.02880 -0.00023 -0.05794 36 O 0.03209 -0.00113 -0.04464 37 O -0.01174 0.07207 -0.34477 38 O 0.00261 -0.02209 0.04118 39 O -0.08727 0.03104 0.06329 40 O 0.05659 0.03211 0.05781 41 O -0.08735 0.05677 -0.02195 42 O 0.08499 0.09349 0.00528 43 O -0.00033 -0.00523 1.48364 44 O -0.00050 0.00288 1.48627 45 O -0.00025 0.00264 1.47924 46 Ru 0.00042 -0.00293 1.64552 47 Ru 0.00207 -0.00543 -2.42303 48 Ru 0.00584 -0.01034 0.44208 49 Ru -0.01036 -0.04764 -0.38495 50 Ru -0.01370 0.05075 -0.18438 51 Ru -0.00417 0.03533 0.04832 52 Ru -0.00484 0.05852 0.05739 53 Ru -0.00286 -0.15178 -0.00218 54 Ru 0.00079 0.00004 1.63574 55 Ru 0.00226 0.00537 -2.42973 56 Ru 0.00387 -0.01225 0.48415 57 Ru -0.01046 0.11115 -0.26971 58 Ru -0.00754 0.02794 -0.08150 59 Ru -0.00577 0.01628 0.03633 60 Ru -0.00096 -0.03982 0.00333 61 Ru -0.02003 0.13415 0.19016 62 Ru 0.00053 0.00101 1.66260 63 Ru 0.00217 -0.00252 -2.43472 64 Ru 0.00801 0.01185 0.45000 65 Ru -0.00969 -0.01747 -0.32057 66 Ru -0.01377 -0.00885 -0.05464 67 Ru -0.00589 -0.00153 0.07348 68 Ru -0.00914 -0.01265 0.00353 69 O -0.01741 -0.00548 0.01219 70 O 0.00657 -0.03927 0.02421 71 O -0.00565 -0.04631 0.04384 72 O 0.02793 -0.01307 0.03424 73 Ni -0.00048 0.00404 0.14105 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202902 -0.000539 20.177526 ( 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 -0.007849 0.078601 23.294703 ( 0.0000, 0.0000, 0.0000) 9 O 3.199560 -0.001503 22.717973 ( 0.0000, 0.0000, 0.0000) 10 O 1.250824 1.567488 21.410371 ( 0.0000, 0.0000, 0.0000) 11 O 5.153035 1.567564 21.407740 ( 0.0000, 0.0000, 0.0000) 12 O -0.009963 0.048074 25.831358 ( 0.0000, 0.0000, 0.0000) 13 O 4.408126 1.536269 24.618717 ( 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 3.201708 3.108693 20.181070 ( 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 -0.006054 3.095320 23.345955 ( 0.0000, 0.0000, 0.0000) 23 O 3.199164 3.111236 22.713830 ( 0.0000, 0.0000, 0.0000) 24 O 1.244722 4.678012 21.419368 ( 0.0000, 0.0000, 0.0000) 25 O 5.158878 4.676801 21.415255 ( 0.0000, 0.0000, 0.0000) 26 O -0.007074 3.074944 25.734080 ( 0.0000, 0.0000, 0.0000) 27 O 4.432901 4.668397 24.666262 ( 0.0000, 0.0000, 0.0000) 28 O 1.942686 4.670203 24.659323 ( 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 3.203711 6.216756 20.173459 ( 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 -0.010082 6.159820 23.431600 ( 0.0000, 0.0000, 0.0000) 38 O 3.200907 6.207167 22.730340 ( 0.0000, 0.0000, 0.0000) 39 O 1.256229 7.765675 21.422877 ( 0.0000, 0.0000, 0.0000) 40 O 5.148345 7.766136 21.422527 ( 0.0000, 0.0000, 0.0000) 41 O 4.438928 7.765093 24.656170 ( 0.0000, 0.0000, 0.0000) 42 O 1.935994 7.762552 24.644443 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004556 0.007851 21.413956 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202894 1.548389 21.456290 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187006 -0.021522 24.863334 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010584 1.472397 24.680939 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003904 3.126714 21.400008 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202960 4.667364 21.455189 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187205 3.112578 24.836525 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009678 4.589459 24.591069 ( 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 0.004157 6.232506 21.451606 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203643 7.769598 21.457938 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188119 6.252446 24.850317 ( 0.0000, 0.0000, 0.0000) 69 O 3.187640 6.168110 26.552558 ( 0.0000, 0.0000, 0.0000) 70 O 3.185591 3.083949 26.535569 ( 0.0000, 0.0000, 0.0000) 71 O 3.185206 0.042573 26.554557 ( 0.0000, 0.0000, 0.0000) 72 O 1.967273 1.535782 24.610270 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009601 7.804581 24.560575 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:29:26 -2.93 +inf -524.636875 3 1 +1.3823 iter: 2 01:30:27 -2.55 -2.62 -535.520062 3 1 +1.0100 iter: 3 01:31:28 -2.64 -1.55 -524.503143 3 1 +1.4463 iter: 4 01:32:29 -3.18 -2.78 -524.537638 3 1 +1.4148 iter: 5 01:33:30 -3.73 -3.00 -524.533724 3 1 +1.4656 iter: 6 01:34:31 -4.20 -3.40 -524.526274 3 1 +1.5025 iter: 7 01:35:32 -4.73 -3.15 -524.526527 2 1 +1.5125 iter: 8 01:36:33 -4.96 -3.25 -524.526810 2 1 +1.4984 iter: 9 01:37:34 -5.24 -3.66 -524.529847 2 1 +1.4833 iter: 10 01:38:35 -5.63 -3.61 -524.528379 2 1 +1.4916 iter: 11 01:39:36 -5.88 -3.79 -524.526540 3 1 +1.4861 iter: 12 01:40:37 -5.95 -3.92 -524.527023 2 1 +1.4875 iter: 13 01:41:38 -5.86 -4.12 -524.528239 2 1 +1.4820 iter: 14 01:42:39 -6.13 -3.97 -524.526499 2 1 +1.4854 iter: 15 01:43:39 -6.44 -4.22 -524.527154 2 1 +1.4842 iter: 16 01:44:40 -6.93 -4.53 -524.527366 2 1 +1.4831 iter: 17 01:45:41 -7.31 -4.57 -524.527108 2 1 +1.4810 iter: 18 01:46:42 -7.46 -4.48 -524.527175 2 1 +1.4817 Converged after 18 iterations. Dipole moment: (-53.605464, -60.102640, -0.330418) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.482269) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000133) 1 O ( 0.000000, 0.000000, 0.023348) 2 O ( 0.000000, 0.000000, -0.009907) 3 O ( 0.000000, 0.000000, -0.009950) 4 O ( 0.000000, 0.000000, -0.002582) 5 O ( 0.000000, 0.000000, 0.001625) 6 O ( 0.000000, 0.000000, -0.001095) 7 O ( 0.000000, 0.000000, -0.001051) 8 O ( 0.000000, 0.000000, 0.066556) 9 O ( 0.000000, 0.000000, 0.001182) 10 O ( 0.000000, 0.000000, 0.001232) 11 O ( 0.000000, 0.000000, 0.001648) 12 O ( 0.000000, 0.000000, -0.236206) 13 O ( 0.000000, 0.000000, -0.011057) 14 O ( 0.000000, 0.000000, 0.000297) 15 O ( 0.000000, 0.000000, 0.023602) 16 O ( 0.000000, 0.000000, -0.009191) 17 O ( 0.000000, 0.000000, -0.009223) 18 O ( 0.000000, 0.000000, -0.000890) 19 O ( 0.000000, 0.000000, -0.005431) 20 O ( 0.000000, 0.000000, -0.001507) 21 O ( 0.000000, 0.000000, -0.001459) 22 O ( 0.000000, 0.000000, 0.022918) 23 O ( 0.000000, 0.000000, 0.004216) 24 O ( 0.000000, 0.000000, 0.000504) 25 O ( 0.000000, 0.000000, 0.000930) 26 O ( 0.000000, 0.000000, -0.059579) 27 O ( 0.000000, 0.000000, -0.001816) 28 O ( 0.000000, 0.000000, -0.001820) 29 O ( 0.000000, 0.000000, 0.002453) 30 O ( 0.000000, 0.000000, 0.023265) 31 O ( 0.000000, 0.000000, -0.009174) 32 O ( 0.000000, 0.000000, -0.009203) 33 O ( 0.000000, 0.000000, -0.001141) 34 O ( 0.000000, 0.000000, -0.001650) 35 O ( 0.000000, 0.000000, -0.001349) 36 O ( 0.000000, 0.000000, -0.001299) 37 O ( 0.000000, 0.000000, 0.006750) 38 O ( 0.000000, 0.000000, 0.004739) 39 O ( 0.000000, 0.000000, -0.003366) 40 O ( 0.000000, 0.000000, -0.003074) 41 O ( 0.000000, 0.000000, 0.015534) 42 O ( 0.000000, 0.000000, 0.015236) 43 O ( 0.000000, 0.000000, 0.132979) 44 O ( 0.000000, 0.000000, 0.130140) 45 O ( 0.000000, 0.000000, 0.134339) 46 Ru ( 0.000000, 0.000000, -0.145297) 47 Ru ( 0.000000, 0.000000, 0.533633) 48 Ru ( 0.000000, 0.000000, -0.076531) 49 Ru ( 0.000000, 0.000000, 0.005571) 50 Ru ( 0.000000, 0.000000, 0.024237) 51 Ru ( 0.000000, 0.000000, 0.013990) 52 Ru ( 0.000000, 0.000000, 0.020130) 53 Ru ( 0.000000, 0.000000, -0.831441) 54 Ru ( 0.000000, 0.000000, -0.150727) 55 Ru ( 0.000000, 0.000000, 0.545101) 56 Ru ( 0.000000, 0.000000, -0.077843) 57 Ru ( 0.000000, 0.000000, 0.040967) 58 Ru ( 0.000000, 0.000000, 0.081595) 59 Ru ( 0.000000, 0.000000, 0.043122) 60 Ru ( 0.000000, 0.000000, 0.016376) 61 Ru ( 0.000000, 0.000000, 0.056487) 62 Ru ( 0.000000, 0.000000, -0.129986) 63 Ru ( 0.000000, 0.000000, 0.550115) 64 Ru ( 0.000000, 0.000000, -0.092516) 65 Ru ( 0.000000, 0.000000, 0.043554) 66 Ru ( 0.000000, 0.000000, -0.116290) 67 Ru ( 0.000000, 0.000000, 0.066898) 68 Ru ( 0.000000, 0.000000, -0.020470) 69 O ( 0.000000, 0.000000, -0.022760) 70 O ( 0.000000, 0.000000, 0.005471) 71 O ( 0.000000, 0.000000, 0.001829) 72 O ( 0.000000, 0.000000, -0.010964) 73 Ni ( 0.000000, 0.000000, 0.789867) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.896461 Potential: -560.115591 External: +0.000000 XC: -386.029646 Entropy (-ST): -1.698151 Local: +23.570677 -------------------------- Free energy: -525.376251 Extrapolated: -524.527175 Dipole-layer corrected work functions: 5.655378, 6.657837 eV Spin contamination: 2.458934 electrons Fermi level: -6.15661 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30530 0.27187 -6.22716 0.22314 0 341 -6.18874 0.19322 -6.11817 0.13502 0 342 -6.14525 0.15721 -6.11400 0.13169 0 343 -6.13907 0.15209 -6.05260 0.08705 1 340 -6.26734 0.25054 -6.17729 0.18384 1 341 -6.22109 0.21861 -6.15148 0.16239 1 342 -6.17549 0.18235 -6.10682 0.12601 1 343 -6.13304 0.14712 -6.04049 0.07948 No gap Forces in eV/Ang: 0 O 0.00108 -0.02512 -0.35887 1 O -0.00156 0.01131 0.43934 2 O -0.46677 0.00110 -0.66718 3 O 0.46591 0.00119 -0.66760 4 O -0.00043 -0.01296 0.02595 5 O 0.01692 0.05459 0.32841 6 O -0.03421 0.00233 -0.04370 7 O 0.03726 0.00089 -0.03262 8 O 0.00196 -0.02706 -0.03972 9 O -0.00339 -0.01729 -0.01663 10 O 0.07272 0.05294 -0.12547 11 O -0.07371 0.04201 -0.12341 12 O -0.02156 0.00930 -0.13522 13 O 0.02214 -0.00351 0.02575 14 O 0.00120 0.03079 -0.31776 15 O -0.00088 -0.00433 0.44422 16 O -0.47498 -0.00337 -0.66681 17 O 0.47428 -0.00339 -0.66713 18 O -0.00488 0.03808 -0.00014 19 O 0.01583 -0.06000 0.18369 20 O -0.04217 -0.00421 -0.05360 21 O 0.04554 -0.00185 -0.04096 22 O 0.01714 -0.03004 -0.06422 23 O -0.00060 0.00941 0.05650 24 O 0.02818 -0.00181 0.00014 25 O -0.03578 -0.00765 -0.00112 26 O -0.00043 -0.16165 0.04550 27 O -0.02834 -0.10235 0.04739 28 O 0.02953 -0.11370 0.06164 29 O 0.00109 -0.02906 -0.35534 30 O -0.00215 -0.00128 0.43005 31 O -0.47082 0.00281 -0.67028 32 O 0.47022 0.00280 -0.67082 33 O -0.00264 0.00743 -0.01155 34 O 0.01689 -0.07749 0.48586 35 O -0.02846 0.00071 -0.05705 36 O 0.03178 -0.00004 -0.04409 37 O -0.00571 0.07552 -0.22794 38 O -0.00043 -0.01720 0.03491 39 O -0.07895 0.04617 0.03350 40 O 0.05482 0.04910 0.01395 41 O -0.09427 0.04846 -0.00629 42 O 0.09075 0.07885 0.00994 43 O -0.00032 -0.00520 1.48670 44 O -0.00049 0.00263 1.48978 45 O -0.00026 0.00292 1.48222 46 Ru 0.00040 -0.00286 1.64623 47 Ru 0.00205 -0.00520 -2.42339 48 Ru 0.00606 -0.01080 0.44537 49 Ru -0.01013 -0.03827 -0.40544 50 Ru -0.01205 0.01113 -0.01127 51 Ru -0.00440 0.03181 0.04795 52 Ru 0.00079 -0.01339 0.06629 53 Ru 0.00594 -0.26645 -0.03610 54 Ru 0.00077 0.00052 1.63597 55 Ru 0.00221 0.00542 -2.42973 56 Ru 0.00388 -0.01170 0.48806 57 Ru -0.01035 0.11181 -0.27819 58 Ru -0.00550 0.07243 -0.07459 59 Ru -0.00606 0.00796 0.04170 60 Ru 0.00120 -0.04155 0.01332 61 Ru -0.01444 0.07109 0.03897 62 Ru 0.00052 0.00065 1.66342 63 Ru 0.00213 -0.00261 -2.43549 64 Ru 0.00799 0.01138 0.44824 65 Ru -0.00936 -0.02909 -0.33298 66 Ru -0.01245 0.01434 -0.06470 67 Ru -0.00993 -0.00419 0.07965 68 Ru -0.01128 0.02692 0.00218 69 O -0.01491 0.01119 0.01234 70 O 0.00998 -0.05156 0.02162 71 O -0.00232 -0.05543 0.03229 72 O 0.01399 0.02472 0.03698 73 Ni -0.00488 -0.01501 0.13072 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202897 -0.000993 20.178227 ( 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 -0.007951 0.078984 23.294473 ( 0.0000, 0.0000, 0.0000) 9 O 3.199430 -0.002388 22.717687 ( 0.0000, 0.0000, 0.0000) 10 O 1.253206 1.570578 21.406005 ( 0.0000, 0.0000, 0.0000) 11 O 5.150553 1.570187 21.403389 ( 0.0000, 0.0000, 0.0000) 12 O -0.010770 0.046711 25.829410 ( 0.0000, 0.0000, 0.0000) 13 O 4.408797 1.534734 24.619706 ( 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 3.201514 3.109960 20.181171 ( 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 -0.005464 3.091547 23.340592 ( 0.0000, 0.0000, 0.0000) 23 O 3.199117 3.111778 22.715920 ( 0.0000, 0.0000, 0.0000) 24 O 1.245414 4.678835 21.419911 ( 0.0000, 0.0000, 0.0000) 25 O 5.157811 4.677452 21.415662 ( 0.0000, 0.0000, 0.0000) 26 O -0.006936 3.065852 25.731707 ( 0.0000, 0.0000, 0.0000) 27 O 4.431538 4.665159 24.668876 ( 0.0000, 0.0000, 0.0000) 28 O 1.943952 4.666750 24.662619 ( 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 3.203584 6.216932 20.172806 ( 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 -0.010474 6.161839 23.421699 ( 0.0000, 0.0000, 0.0000) 38 O 3.200923 6.206321 22.732046 ( 0.0000, 0.0000, 0.0000) 39 O 1.253532 7.767010 21.425070 ( 0.0000, 0.0000, 0.0000) 40 O 5.150087 7.767527 21.424336 ( 0.0000, 0.0000, 0.0000) 41 O 4.436349 7.767033 24.655652 ( 0.0000, 0.0000, 0.0000) 42 O 1.938454 7.765529 24.644771 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004127 0.010199 21.408434 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202715 1.549527 21.457768 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187038 -0.019989 24.865761 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010445 1.467966 24.679473 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003661 3.128245 21.397337 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202715 4.667805 21.456362 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187302 3.111473 24.837032 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010159 4.591189 24.594891 ( 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 0.003697 6.232331 21.449577 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203316 7.769491 21.460177 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187860 6.252372 24.850757 ( 0.0000, 0.0000, 0.0000) 69 O 3.187010 6.168006 26.553035 ( 0.0000, 0.0000, 0.0000) 70 O 3.185922 3.082254 26.536367 ( 0.0000, 0.0000, 0.0000) 71 O 3.185064 0.040798 26.556581 ( 0.0000, 0.0000, 0.0000) 72 O 1.968102 1.535102 24.611491 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009618 7.804359 24.563864 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:49:09 -2.81 +inf -524.640847 3 1 +1.3718 iter: 2 01:50:10 -2.58 -2.62 -533.896963 3 1 +0.9875 iter: 3 01:51:11 -2.68 -1.58 -524.540540 3 1 +1.4360 iter: 4 01:52:12 -3.16 -2.76 -524.559596 3 1 +1.3973 iter: 5 01:53:13 -3.83 -2.94 -524.543408 3 1 +1.4451 iter: 6 01:54:15 -4.28 -3.39 -524.536345 3 1 +1.4804 iter: 7 01:55:16 -4.79 -3.29 -524.537529 2 1 +1.4896 iter: 8 01:56:16 -5.07 -3.41 -524.536227 2 1 +1.4822 iter: 9 01:57:17 -5.29 -3.56 -524.538052 2 1 +1.4744 iter: 10 01:58:19 -5.57 -3.71 -524.540234 2 1 +1.4757 iter: 11 01:59:20 -5.95 -3.69 -524.537246 3 1 +1.4744 iter: 12 02:00:21 -5.64 -3.83 -524.534886 2 1 +1.4839 iter: 13 02:01:22 -5.61 -3.56 -524.538590 2 1 +1.4687 iter: 14 02:02:23 -5.86 -3.71 -524.537557 2 1 +1.4710 iter: 15 02:03:24 -6.18 -4.03 -524.536886 2 1 +1.4712 iter: 16 02:04:25 -6.54 -4.22 -524.536465 2 1 +1.4731 iter: 17 02:05:26 -6.85 -4.34 -524.537240 2 1 +1.4707 iter: 18 02:06:27 -7.21 -4.24 -524.536837 2 1 +1.4703 iter: 19 02:07:29 -7.09 -4.52 -524.536653 1 1 +1.4708 iter: 20 02:08:30 -7.11 -4.48 -524.536866 2 1 +1.4695 iter: 21 02:09:31 -7.36 -4.69 -524.536802 2 1 +1.4683 iter: 22 02:10:32 -7.61 -4.71 -524.536997 2 1 +1.4679 Converged after 22 iterations. Dipole moment: (-53.513055, -60.051747, -0.329044) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.469555) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000153) 1 O ( 0.000000, 0.000000, 0.023428) 2 O ( 0.000000, 0.000000, -0.010057) 3 O ( 0.000000, 0.000000, -0.010099) 4 O ( 0.000000, 0.000000, -0.002927) 5 O ( 0.000000, 0.000000, 0.001520) 6 O ( 0.000000, 0.000000, -0.001098) 7 O ( 0.000000, 0.000000, -0.001052) 8 O ( 0.000000, 0.000000, 0.066359) 9 O ( 0.000000, 0.000000, 0.002315) 10 O ( 0.000000, 0.000000, 0.001271) 11 O ( 0.000000, 0.000000, 0.001627) 12 O ( 0.000000, 0.000000, -0.235260) 13 O ( 0.000000, 0.000000, -0.010706) 14 O ( 0.000000, 0.000000, 0.000279) 15 O ( 0.000000, 0.000000, 0.023700) 16 O ( 0.000000, 0.000000, -0.009245) 17 O ( 0.000000, 0.000000, -0.009275) 18 O ( 0.000000, 0.000000, -0.001362) 19 O ( 0.000000, 0.000000, -0.005528) 20 O ( 0.000000, 0.000000, -0.001494) 21 O ( 0.000000, 0.000000, -0.001444) 22 O ( 0.000000, 0.000000, 0.023133) 23 O ( 0.000000, 0.000000, 0.004516) 24 O ( 0.000000, 0.000000, 0.000608) 25 O ( 0.000000, 0.000000, 0.001014) 26 O ( 0.000000, 0.000000, -0.059289) 27 O ( 0.000000, 0.000000, -0.001353) 28 O ( 0.000000, 0.000000, -0.001353) 29 O ( 0.000000, 0.000000, 0.002540) 30 O ( 0.000000, 0.000000, 0.023384) 31 O ( 0.000000, 0.000000, -0.009311) 32 O ( 0.000000, 0.000000, -0.009340) 33 O ( 0.000000, 0.000000, -0.001450) 34 O ( 0.000000, 0.000000, -0.001516) 35 O ( 0.000000, 0.000000, -0.001360) 36 O ( 0.000000, 0.000000, -0.001310) 37 O ( 0.000000, 0.000000, 0.006555) 38 O ( 0.000000, 0.000000, 0.006399) 39 O ( 0.000000, 0.000000, -0.003254) 40 O ( 0.000000, 0.000000, -0.002982) 41 O ( 0.000000, 0.000000, 0.016012) 42 O ( 0.000000, 0.000000, 0.015756) 43 O ( 0.000000, 0.000000, 0.133461) 44 O ( 0.000000, 0.000000, 0.130521) 45 O ( 0.000000, 0.000000, 0.134758) 46 Ru ( 0.000000, 0.000000, -0.148278) 47 Ru ( 0.000000, 0.000000, 0.534533) 48 Ru ( 0.000000, 0.000000, -0.077524) 49 Ru ( 0.000000, 0.000000, 0.005017) 50 Ru ( 0.000000, 0.000000, 0.025701) 51 Ru ( 0.000000, 0.000000, 0.011647) 52 Ru ( 0.000000, 0.000000, 0.011565) 53 Ru ( 0.000000, 0.000000, -0.825159) 54 Ru ( 0.000000, 0.000000, -0.150543) 55 Ru ( 0.000000, 0.000000, 0.546020) 56 Ru ( 0.000000, 0.000000, -0.078512) 57 Ru ( 0.000000, 0.000000, 0.041110) 58 Ru ( 0.000000, 0.000000, 0.082634) 59 Ru ( 0.000000, 0.000000, 0.049074) 60 Ru ( 0.000000, 0.000000, 0.015179) 61 Ru ( 0.000000, 0.000000, 0.066686) 62 Ru ( 0.000000, 0.000000, -0.129795) 63 Ru ( 0.000000, 0.000000, 0.552038) 64 Ru ( 0.000000, 0.000000, -0.094251) 65 Ru ( 0.000000, 0.000000, 0.044325) 66 Ru ( 0.000000, 0.000000, -0.115925) 67 Ru ( 0.000000, 0.000000, 0.070223) 68 Ru ( 0.000000, 0.000000, -0.035160) 69 O ( 0.000000, 0.000000, -0.031964) 70 O ( 0.000000, 0.000000, 0.004795) 71 O ( 0.000000, 0.000000, -0.004296) 72 O ( 0.000000, 0.000000, -0.010542) 73 Ni ( 0.000000, 0.000000, 0.789928) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.639985 Potential: -559.908671 External: +0.000000 XC: -385.991836 Entropy (-ST): -1.696432 Local: +23.571741 -------------------------- Free energy: -525.385213 Extrapolated: -524.536997 Dipole-layer corrected work functions: 5.655797, 6.654089 eV Spin contamination: 2.485085 electrons Fermi level: -6.15494 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30393 0.27202 -6.22747 0.22459 0 341 -6.18681 0.19300 -6.11665 0.13514 0 342 -6.14092 0.15500 -6.11206 0.13147 0 343 -6.13858 0.15306 -6.05135 0.08731 1 340 -6.26712 0.25144 -6.17823 0.18599 1 341 -6.21975 0.21886 -6.15067 0.16310 1 342 -6.17342 0.18202 -6.10661 0.12715 1 343 -6.12850 0.14475 -6.03854 0.07931 No gap Forces in eV/Ang: 0 O 0.00101 -0.02307 -0.36026 1 O -0.00164 0.01083 0.44150 2 O -0.46640 0.00133 -0.66751 3 O 0.46559 0.00142 -0.66791 4 O -0.00392 -0.01029 0.03880 5 O 0.01630 0.06080 0.30488 6 O -0.03614 0.00276 -0.04166 7 O 0.03905 0.00126 -0.03093 8 O 0.00353 -0.01346 -0.08995 9 O -0.00333 0.00241 -0.02245 10 O 0.04738 0.01560 -0.12508 11 O -0.05351 0.02064 -0.12030 12 O -0.01688 -0.04008 -0.08135 13 O 0.01706 -0.01728 0.02491 14 O 0.00116 0.02809 -0.31666 15 O -0.00084 -0.00417 0.44664 16 O -0.47439 -0.00329 -0.66728 17 O 0.47372 -0.00332 -0.66760 18 O -0.00515 0.03734 -0.00246 19 O 0.01516 -0.05103 0.15911 20 O -0.04125 -0.00402 -0.05469 21 O 0.04445 -0.00165 -0.04236 22 O -0.00238 0.01828 0.01431 23 O -0.00063 -0.00013 0.04383 24 O 0.02409 -0.00436 -0.01731 25 O -0.03568 -0.01052 -0.01469 26 O -0.01820 -0.05152 0.03250 27 O -0.00075 -0.05989 0.03918 28 O 0.00144 -0.08162 0.06334 29 O 0.00107 -0.02555 -0.35420 30 O -0.00218 -0.00115 0.43168 31 O -0.47018 0.00261 -0.67068 32 O 0.46959 0.00262 -0.67120 33 O -0.00415 0.00927 0.00329 34 O 0.01618 -0.07853 0.47900 35 O -0.02895 0.00115 -0.05752 36 O 0.03209 0.00040 -0.04466 37 O -0.00190 0.03341 -0.07635 38 O -0.00331 -0.01694 0.03849 39 O -0.03999 0.05011 0.00156 40 O 0.02236 0.05265 -0.01702 41 O -0.05271 0.02737 -0.00168 42 O 0.02604 0.04610 0.01396 43 O -0.00032 -0.00503 1.48395 44 O -0.00048 0.00241 1.48756 45 O -0.00027 0.00299 1.47953 46 Ru 0.00036 -0.00269 1.64478 47 Ru 0.00199 -0.00508 -2.42540 48 Ru 0.00643 -0.01117 0.45711 49 Ru -0.00949 -0.02957 -0.41965 50 Ru -0.00890 -0.00090 0.07297 51 Ru -0.00495 0.02654 0.01783 52 Ru 0.00783 -0.03511 0.06008 53 Ru 0.00997 -0.16667 -0.06993 54 Ru 0.00074 0.00080 1.63437 55 Ru 0.00216 0.00556 -2.43171 56 Ru 0.00349 -0.00961 0.49410 57 Ru -0.00988 0.11334 -0.29554 58 Ru -0.00054 0.04820 -0.02524 59 Ru -0.00593 0.00244 0.03452 60 Ru 0.00503 -0.01545 0.04055 61 Ru -0.00222 -0.06754 -0.11654 62 Ru 0.00049 0.00045 1.66118 63 Ru 0.00210 -0.00277 -2.43705 64 Ru 0.00803 0.00884 0.45128 65 Ru -0.00872 -0.04176 -0.34936 66 Ru -0.00987 0.02929 -0.02601 67 Ru -0.00992 -0.00168 0.06032 68 Ru -0.00789 0.02406 0.00436 69 O -0.01376 0.01206 0.01417 70 O 0.01552 -0.05874 0.02133 71 O 0.00233 -0.05066 0.05229 72 O 0.00405 0.00334 0.03240 73 Ni -0.00509 -0.03240 0.04252 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202789 -0.001603 20.179610 ( 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 -0.008099 0.082196 23.290934 ( 0.0000, 0.0000, 0.0000) 9 O 3.199222 -0.003162 22.716896 ( 0.0000, 0.0000, 0.0000) 10 O 1.256244 1.574553 21.399214 ( 0.0000, 0.0000, 0.0000) 11 O 5.147207 1.573849 21.396704 ( 0.0000, 0.0000, 0.0000) 12 O -0.011848 0.044832 25.828807 ( 0.0000, 0.0000, 0.0000) 13 O 4.409597 1.531807 24.621231 ( 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 3.201192 3.111907 20.181240 ( 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 -0.005116 3.087188 23.334774 ( 0.0000, 0.0000, 0.0000) 23 O 3.199026 3.112417 22.718684 ( 0.0000, 0.0000, 0.0000) 24 O 1.246288 4.680192 21.420317 ( 0.0000, 0.0000, 0.0000) 25 O 5.156219 4.678537 21.415935 ( 0.0000, 0.0000, 0.0000) 26 O -0.007288 3.054625 25.726341 ( 0.0000, 0.0000, 0.0000) 27 O 4.430730 4.661647 24.673436 ( 0.0000, 0.0000, 0.0000) 28 O 1.944642 4.662614 24.668552 ( 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 3.203312 6.217249 20.172142 ( 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 -0.011021 6.162304 23.412465 ( 0.0000, 0.0000, 0.0000) 38 O 3.200866 6.204853 22.734760 ( 0.0000, 0.0000, 0.0000) 39 O 1.250539 7.769118 21.427635 ( 0.0000, 0.0000, 0.0000) 40 O 5.151759 7.769702 21.426352 ( 0.0000, 0.0000, 0.0000) 41 O 4.434125 7.769257 24.655085 ( 0.0000, 0.0000, 0.0000) 42 O 1.939930 7.769036 24.645510 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003537 0.013357 21.403074 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202406 1.551035 21.459292 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187312 -0.019102 24.869852 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010074 1.460398 24.676636 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003389 3.130597 21.394308 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202311 4.668387 21.458005 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187581 3.110559 24.838532 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010532 4.589254 24.594252 ( 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 0.003047 6.232953 21.448288 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202790 7.769379 21.463223 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187572 6.253326 24.851616 ( 0.0000, 0.0000, 0.0000) 69 O 3.186060 6.167549 26.554051 ( 0.0000, 0.0000, 0.0000) 70 O 3.186581 3.079470 26.537621 ( 0.0000, 0.0000, 0.0000) 71 O 3.184953 0.038324 26.560480 ( 0.0000, 0.0000, 0.0000) 72 O 1.969247 1.533312 24.613237 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009603 7.804369 24.563910 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:12:59 -2.65 +inf -524.722626 3 1 +1.3064 iter: 2 02:14:00 -2.31 -2.49 -543.000245 3 1 +0.6938 iter: 3 02:15:02 -2.41 -1.46 -524.532229 3 1 +1.3875 iter: 4 02:16:02 -3.02 -2.64 -524.549169 3 1 +1.3980 iter: 5 02:17:04 -3.60 -2.99 -524.546831 3 1 +1.4480 iter: 6 02:18:05 -4.02 -3.33 -524.541357 3 1 +1.4728 iter: 7 02:19:06 -4.45 -3.27 -524.541951 2 1 +1.4794 iter: 8 02:20:07 -4.78 -3.33 -524.543108 2 1 +1.4706 iter: 9 02:21:08 -5.12 -3.63 -524.542357 2 1 +1.4641 iter: 10 02:22:09 -5.53 -3.74 -524.544808 3 1 +1.4684 iter: 11 02:23:11 -5.81 -3.73 -524.541139 3 1 +1.4618 iter: 12 02:24:11 -5.56 -3.77 -524.540760 2 1 +1.4665 iter: 13 02:25:13 -5.61 -3.84 -524.544453 2 1 +1.4569 iter: 14 02:26:14 -5.92 -3.62 -524.542135 2 1 +1.4592 iter: 15 02:27:15 -6.20 -4.03 -524.541153 2 1 +1.4621 iter: 16 02:28:16 -6.45 -4.22 -524.542600 2 1 +1.4644 iter: 17 02:29:17 -6.89 -4.20 -524.542337 2 1 +1.4607 iter: 18 02:30:18 -7.05 -4.16 -524.541945 2 1 +1.4613 iter: 19 02:31:19 -7.02 -4.47 -524.541916 2 1 +1.4614 iter: 20 02:32:20 -6.97 -4.55 -524.542216 2 1 +1.4600 iter: 21 02:33:22 -7.07 -4.72 -524.542078 2 1 +1.4587 iter: 22 02:34:23 -7.48 -4.81 -524.542247 2 1 +1.4581 Converged after 22 iterations. Dipole moment: (-53.349846, -60.058434, -0.328466) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.459401) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000148) 1 O ( 0.000000, 0.000000, 0.023393) 2 O ( 0.000000, 0.000000, -0.010079) 3 O ( 0.000000, 0.000000, -0.010118) 4 O ( 0.000000, 0.000000, -0.003173) 5 O ( 0.000000, 0.000000, 0.001410) 6 O ( 0.000000, 0.000000, -0.001104) 7 O ( 0.000000, 0.000000, -0.001057) 8 O ( 0.000000, 0.000000, 0.065279) 9 O ( 0.000000, 0.000000, 0.003344) 10 O ( 0.000000, 0.000000, 0.001284) 11 O ( 0.000000, 0.000000, 0.001571) 12 O ( 0.000000, 0.000000, -0.232887) 13 O ( 0.000000, 0.000000, -0.010438) 14 O ( 0.000000, 0.000000, 0.000266) 15 O ( 0.000000, 0.000000, 0.023705) 16 O ( 0.000000, 0.000000, -0.009196) 17 O ( 0.000000, 0.000000, -0.009223) 18 O ( 0.000000, 0.000000, -0.001784) 19 O ( 0.000000, 0.000000, -0.005559) 20 O ( 0.000000, 0.000000, -0.001473) 21 O ( 0.000000, 0.000000, -0.001425) 22 O ( 0.000000, 0.000000, 0.023066) 23 O ( 0.000000, 0.000000, 0.004756) 24 O ( 0.000000, 0.000000, 0.000759) 25 O ( 0.000000, 0.000000, 0.001144) 26 O ( 0.000000, 0.000000, -0.057522) 27 O ( 0.000000, 0.000000, -0.000914) 28 O ( 0.000000, 0.000000, -0.000908) 29 O ( 0.000000, 0.000000, 0.002629) 30 O ( 0.000000, 0.000000, 0.023397) 31 O ( 0.000000, 0.000000, -0.009317) 32 O ( 0.000000, 0.000000, -0.009345) 33 O ( 0.000000, 0.000000, -0.001686) 34 O ( 0.000000, 0.000000, -0.001406) 35 O ( 0.000000, 0.000000, -0.001365) 36 O ( 0.000000, 0.000000, -0.001318) 37 O ( 0.000000, 0.000000, 0.006770) 38 O ( 0.000000, 0.000000, 0.007880) 39 O ( 0.000000, 0.000000, -0.003141) 40 O ( 0.000000, 0.000000, -0.002894) 41 O ( 0.000000, 0.000000, 0.016258) 42 O ( 0.000000, 0.000000, 0.016089) 43 O ( 0.000000, 0.000000, 0.133163) 44 O ( 0.000000, 0.000000, 0.130291) 45 O ( 0.000000, 0.000000, 0.134467) 46 Ru ( 0.000000, 0.000000, -0.149541) 47 Ru ( 0.000000, 0.000000, 0.533391) 48 Ru ( 0.000000, 0.000000, -0.078353) 49 Ru ( 0.000000, 0.000000, 0.004772) 50 Ru ( 0.000000, 0.000000, 0.027491) 51 Ru ( 0.000000, 0.000000, 0.009781) 52 Ru ( 0.000000, 0.000000, 0.004205) 53 Ru ( 0.000000, 0.000000, -0.813154) 54 Ru ( 0.000000, 0.000000, -0.149744) 55 Ru ( 0.000000, 0.000000, 0.545221) 56 Ru ( 0.000000, 0.000000, -0.078928) 57 Ru ( 0.000000, 0.000000, 0.041198) 58 Ru ( 0.000000, 0.000000, 0.082404) 59 Ru ( 0.000000, 0.000000, 0.054281) 60 Ru ( 0.000000, 0.000000, 0.013830) 61 Ru ( 0.000000, 0.000000, 0.075976) 62 Ru ( 0.000000, 0.000000, -0.128674) 63 Ru ( 0.000000, 0.000000, 0.551104) 64 Ru ( 0.000000, 0.000000, -0.095632) 65 Ru ( 0.000000, 0.000000, 0.044818) 66 Ru ( 0.000000, 0.000000, -0.114203) 67 Ru ( 0.000000, 0.000000, 0.073407) 68 Ru ( 0.000000, 0.000000, -0.049042) 69 O ( 0.000000, 0.000000, -0.040362) 70 O ( 0.000000, 0.000000, 0.004127) 71 O ( 0.000000, 0.000000, -0.009531) 72 O ( 0.000000, 0.000000, -0.010224) 73 Ni ( 0.000000, 0.000000, 0.787618) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.814131 Potential: -560.065645 External: +0.000000 XC: -386.016145 Entropy (-ST): -1.695663 Local: +23.573244 -------------------------- Free energy: -525.390078 Extrapolated: -524.542247 Dipole-layer corrected work functions: 5.655523, 6.652061 eV Spin contamination: 2.497389 electrons Fermi level: -6.15379 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30107 0.27116 -6.22823 0.22598 0 341 -6.18570 0.19304 -6.11616 0.13567 0 342 -6.14009 0.15527 -6.11018 0.13089 0 343 -6.13657 0.15235 -6.05055 0.08754 1 340 -6.26686 0.25199 -6.17965 0.18810 1 341 -6.21897 0.21914 -6.15004 0.16354 1 342 -6.17251 0.18222 -6.10660 0.12806 1 343 -6.12411 0.14211 -6.03807 0.07972 No gap Forces in eV/Ang: 0 O 0.00094 -0.02083 -0.35933 1 O -0.00169 0.01044 0.44370 2 O -0.46595 0.00145 -0.66742 3 O 0.46521 0.00153 -0.66779 4 O -0.00968 -0.00591 0.04925 5 O 0.01528 0.06338 0.26310 6 O -0.03834 0.00282 -0.03863 7 O 0.04105 0.00121 -0.02858 8 O 0.00656 -0.01624 -0.12721 9 O -0.00312 0.02893 -0.02218 10 O 0.00044 -0.03209 -0.10716 11 O -0.01736 -0.00755 -0.09520 12 O -0.01000 -0.09434 -0.03810 13 O 0.00672 -0.01656 0.01881 14 O 0.00105 0.02662 -0.31477 15 O -0.00076 -0.00439 0.44899 16 O -0.47363 -0.00321 -0.66728 17 O 0.47303 -0.00324 -0.66759 18 O -0.00554 0.03426 -0.00512 19 O 0.01447 -0.03335 0.12532 20 O -0.03984 -0.00378 -0.05607 21 O 0.04282 -0.00146 -0.04437 22 O -0.01249 0.07164 0.10750 23 O 0.00003 -0.01067 0.02941 24 O 0.00871 -0.01127 -0.03260 25 O -0.02333 -0.01569 -0.02469 26 O -0.01784 0.02309 0.03354 27 O 0.03721 -0.00304 0.00174 28 O -0.03837 -0.01655 0.01747 29 O 0.00105 -0.02228 -0.35331 30 O -0.00215 -0.00060 0.43344 31 O -0.46938 0.00258 -0.67057 32 O 0.46881 0.00261 -0.67107 33 O -0.00554 0.01521 0.02574 34 O 0.01501 -0.07630 0.47686 35 O -0.02910 0.00231 -0.05743 36 O 0.03205 0.00163 -0.04494 37 O 0.01036 -0.01435 0.10128 38 O -0.00879 -0.01768 0.04544 39 O 0.00767 0.05493 -0.03900 40 O -0.01313 0.05720 -0.04391 41 O -0.00722 0.00243 0.00016 42 O -0.02357 0.00723 0.01198 43 O -0.00031 -0.00475 1.48391 44 O -0.00046 0.00191 1.48799 45 O -0.00027 0.00320 1.47965 46 Ru 0.00032 -0.00259 1.64487 47 Ru 0.00188 -0.00558 -2.42489 48 Ru 0.00668 -0.01290 0.47385 49 Ru -0.00871 -0.02529 -0.43489 50 Ru -0.00529 -0.00752 0.12076 51 Ru -0.00467 0.01948 -0.01250 52 Ru 0.00992 -0.03898 0.06645 53 Ru 0.01273 -0.03866 -0.08350 54 Ru 0.00069 0.00061 1.63465 55 Ru 0.00204 0.00570 -2.43134 56 Ru 0.00311 -0.00614 0.50217 57 Ru -0.00923 0.11355 -0.30790 58 Ru 0.00092 0.02456 -0.00553 59 Ru -0.00556 -0.00303 0.02155 60 Ru 0.00910 -0.01318 0.05557 61 Ru 0.00397 -0.13832 -0.18095 62 Ru 0.00045 0.00078 1.66108 63 Ru 0.00202 -0.00241 -2.43589 64 Ru 0.00798 0.00656 0.45657 65 Ru -0.00791 -0.05119 -0.36250 66 Ru -0.00724 0.03649 -0.03072 67 Ru -0.01111 -0.00087 0.02548 68 Ru -0.00969 0.01524 0.00860 69 O -0.01028 0.01704 0.00848 70 O 0.02223 -0.06766 0.04262 71 O 0.00755 -0.04231 0.05490 72 O -0.00704 -0.01022 0.02768 73 Ni -0.00908 -0.06081 0.00031 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202586 -0.001937 20.180910 ( 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 -0.008051 0.083883 23.287137 ( 0.0000, 0.0000, 0.0000) 9 O 3.199085 -0.003014 22.716196 ( 0.0000, 0.0000, 0.0000) 10 O 1.257450 1.575796 21.394769 ( 0.0000, 0.0000, 0.0000) 11 O 5.145590 1.575349 21.392492 ( 0.0000, 0.0000, 0.0000) 12 O -0.012426 0.042955 25.828286 ( 0.0000, 0.0000, 0.0000) 13 O 4.409992 1.530254 24.622152 ( 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 3.200966 3.113233 20.181176 ( 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 -0.005141 3.086412 23.334045 ( 0.0000, 0.0000, 0.0000) 23 O 3.198983 3.112534 22.720245 ( 0.0000, 0.0000, 0.0000) 24 O 1.246730 4.680656 21.420019 ( 0.0000, 0.0000, 0.0000) 25 O 5.155245 4.678830 21.415698 ( 0.0000, 0.0000, 0.0000) 26 O -0.007685 3.049980 25.724126 ( 0.0000, 0.0000, 0.0000) 27 O 4.431114 4.660296 24.675524 ( 0.0000, 0.0000, 0.0000) 28 O 1.944188 4.660850 24.671446 ( 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 3.203102 6.217613 20.172250 ( 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 -0.011082 6.161828 23.410680 ( 0.0000, 0.0000, 0.0000) 38 O 3.200703 6.203914 22.736609 ( 0.0000, 0.0000, 0.0000) 39 O 1.249479 7.770810 21.428110 ( 0.0000, 0.0000, 0.0000) 40 O 5.152185 7.771451 21.426580 ( 0.0000, 0.0000, 0.0000) 41 O 4.433304 7.770156 24.654850 ( 0.0000, 0.0000, 0.0000) 42 O 1.940003 7.770542 24.646016 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003206 0.014581 21.402661 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202202 1.551933 21.459725 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187573 -0.019425 24.872684 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009727 1.456086 24.674344 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003275 3.132022 21.392868 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202052 4.668607 21.459006 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187842 3.109974 24.839998 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010631 4.586232 24.590896 ( 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 0.002661 6.233862 21.447445 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202400 7.769321 21.464860 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187301 6.254166 24.852151 ( 0.0000, 0.0000, 0.0000) 69 O 3.185506 6.167521 26.554642 ( 0.0000, 0.0000, 0.0000) 70 O 3.187202 3.077282 26.538855 ( 0.0000, 0.0000, 0.0000) 71 O 3.185019 0.036702 26.563043 ( 0.0000, 0.0000, 0.0000) 72 O 1.969668 1.532301 24.614383 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009728 7.803639 24.563298 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:36:50 -3.14 +inf -524.560725 3 1 +1.4000 iter: 2 02:37:51 -3.29 -3.02 -525.776088 3 1 +1.4844 iter: 3 02:38:52 -3.47 -2.00 -524.565070 3 1 +1.5201 iter: 4 02:39:53 -3.94 -2.97 -524.546430 3 1 +1.4615 iter: 5 02:40:53 -4.51 -3.64 -524.547909 3 1 +1.4474 iter: 6 02:41:55 -5.07 -3.73 -524.544655 2 1 +1.4498 iter: 7 02:42:56 -5.57 -3.68 -524.545824 2 1 +1.4507 iter: 8 02:43:57 -5.94 -3.91 -524.544998 2 1 +1.4483 iter: 9 02:44:59 -5.94 -3.84 -524.546018 2 1 +1.4436 iter: 10 02:46:00 -6.32 -4.07 -524.545953 2 1 +1.4457 iter: 11 02:47:01 -6.37 -4.16 -524.545981 2 1 +1.4409 iter: 12 02:48:02 -6.34 -4.14 -524.544869 2 1 +1.4422 iter: 13 02:49:03 -6.74 -4.13 -524.545673 2 1 +1.4413 iter: 14 02:50:04 -7.04 -4.50 -524.545892 2 1 +1.4396 iter: 15 02:51:05 -7.50 -4.64 -524.545660 2 1 +1.4386 Converged after 15 iterations. Dipole moment: (-53.263755, -59.951054, -0.328616) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.442352) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000145) 1 O ( 0.000000, 0.000000, 0.023393) 2 O ( 0.000000, 0.000000, -0.010181) 3 O ( 0.000000, 0.000000, -0.010218) 4 O ( 0.000000, 0.000000, -0.003337) 5 O ( 0.000000, 0.000000, 0.001361) 6 O ( 0.000000, 0.000000, -0.001120) 7 O ( 0.000000, 0.000000, -0.001071) 8 O ( 0.000000, 0.000000, 0.064730) 9 O ( 0.000000, 0.000000, 0.004024) 10 O ( 0.000000, 0.000000, 0.001217) 11 O ( 0.000000, 0.000000, 0.001478) 12 O ( 0.000000, 0.000000, -0.233357) 13 O ( 0.000000, 0.000000, -0.010362) 14 O ( 0.000000, 0.000000, 0.000263) 15 O ( 0.000000, 0.000000, 0.023754) 16 O ( 0.000000, 0.000000, -0.009241) 17 O ( 0.000000, 0.000000, -0.009267) 18 O ( 0.000000, 0.000000, -0.002077) 19 O ( 0.000000, 0.000000, -0.005556) 20 O ( 0.000000, 0.000000, -0.001472) 21 O ( 0.000000, 0.000000, -0.001426) 22 O ( 0.000000, 0.000000, 0.023174) 23 O ( 0.000000, 0.000000, 0.004933) 24 O ( 0.000000, 0.000000, 0.000816) 25 O ( 0.000000, 0.000000, 0.001188) 26 O ( 0.000000, 0.000000, -0.057171) 27 O ( 0.000000, 0.000000, -0.000572) 28 O ( 0.000000, 0.000000, -0.000557) 29 O ( 0.000000, 0.000000, 0.002744) 30 O ( 0.000000, 0.000000, 0.023414) 31 O ( 0.000000, 0.000000, -0.009394) 32 O ( 0.000000, 0.000000, -0.009421) 33 O ( 0.000000, 0.000000, -0.001815) 34 O ( 0.000000, 0.000000, -0.001405) 35 O ( 0.000000, 0.000000, -0.001377) 36 O ( 0.000000, 0.000000, -0.001332) 37 O ( 0.000000, 0.000000, 0.007226) 38 O ( 0.000000, 0.000000, 0.009272) 39 O ( 0.000000, 0.000000, -0.003167) 40 O ( 0.000000, 0.000000, -0.002934) 41 O ( 0.000000, 0.000000, 0.016565) 42 O ( 0.000000, 0.000000, 0.016447) 43 O ( 0.000000, 0.000000, 0.133903) 44 O ( 0.000000, 0.000000, 0.131140) 45 O ( 0.000000, 0.000000, 0.135253) 46 Ru ( 0.000000, 0.000000, -0.151928) 47 Ru ( 0.000000, 0.000000, 0.536902) 48 Ru ( 0.000000, 0.000000, -0.079432) 49 Ru ( 0.000000, 0.000000, 0.004745) 50 Ru ( 0.000000, 0.000000, 0.029445) 51 Ru ( 0.000000, 0.000000, 0.008507) 52 Ru ( 0.000000, 0.000000, -0.000681) 53 Ru ( 0.000000, 0.000000, -0.810873) 54 Ru ( 0.000000, 0.000000, -0.151078) 55 Ru ( 0.000000, 0.000000, 0.549048) 56 Ru ( 0.000000, 0.000000, -0.079682) 57 Ru ( 0.000000, 0.000000, 0.041429) 58 Ru ( 0.000000, 0.000000, 0.082077) 59 Ru ( 0.000000, 0.000000, 0.058126) 60 Ru ( 0.000000, 0.000000, 0.013179) 61 Ru ( 0.000000, 0.000000, 0.081002) 62 Ru ( 0.000000, 0.000000, -0.129195) 63 Ru ( 0.000000, 0.000000, 0.554383) 64 Ru ( 0.000000, 0.000000, -0.097049) 65 Ru ( 0.000000, 0.000000, 0.045260) 66 Ru ( 0.000000, 0.000000, -0.113645) 67 Ru ( 0.000000, 0.000000, 0.076472) 68 Ru ( 0.000000, 0.000000, -0.062390) 69 O ( 0.000000, 0.000000, -0.048935) 70 O ( 0.000000, 0.000000, 0.003930) 71 O ( 0.000000, 0.000000, -0.013212) 72 O ( 0.000000, 0.000000, -0.010149) 73 Ni ( 0.000000, 0.000000, 0.785357) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +399.083682 Potential: -560.296848 External: +0.000000 XC: -386.058012 Entropy (-ST): -1.695292 Local: +23.573163 -------------------------- Free energy: -525.393306 Extrapolated: -524.545660 Dipole-layer corrected work functions: 5.655117, 6.652111 eV Spin contamination: 2.534285 electrons Fermi level: -6.15361 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29891 0.27015 -6.22964 0.22713 0 341 -6.18516 0.19274 -6.11702 0.13650 0 342 -6.14035 0.15563 -6.10961 0.13058 0 343 -6.13438 0.15069 -6.05024 0.08745 1 340 -6.26717 0.25229 -6.18214 0.19028 1 341 -6.21879 0.21914 -6.15032 0.16392 1 342 -6.17197 0.18192 -6.10706 0.12855 1 343 -6.12183 0.14040 -6.03727 0.07935 No gap Forces in eV/Ang: 0 O 0.00087 -0.01899 -0.35760 1 O -0.00163 0.01050 0.44425 2 O -0.46677 0.00156 -0.66653 3 O 0.46608 0.00162 -0.66688 4 O -0.01297 -0.00443 0.03846 5 O 0.01406 0.06246 0.25155 6 O -0.04013 0.00235 -0.03796 7 O 0.04280 0.00081 -0.02882 8 O 0.00166 -0.02204 -0.08511 9 O -0.00346 0.03950 -0.01471 10 O -0.03501 -0.03433 -0.05880 11 O 0.01203 -0.00886 -0.04706 12 O -0.00304 -0.12081 -0.03867 13 O -0.00442 -0.01932 0.00908 14 O 0.00093 0.02639 -0.31282 15 O -0.00071 -0.00480 0.44975 16 O -0.47440 -0.00322 -0.66652 17 O 0.47384 -0.00325 -0.66682 18 O -0.00572 0.02912 -0.00534 19 O 0.01396 -0.01886 0.10464 20 O -0.03913 -0.00304 -0.05731 21 O 0.04206 -0.00079 -0.04639 22 O -0.01127 0.04045 0.06964 23 O -0.00075 -0.01708 0.02337 24 O -0.00564 -0.00446 -0.02719 25 O -0.00690 -0.00593 -0.01889 26 O -0.01368 0.05273 0.03016 27 O 0.04095 0.01047 -0.01587 28 O -0.04481 0.00981 -0.01225 29 O 0.00099 -0.02116 -0.35251 30 O -0.00211 -0.00004 0.43426 31 O -0.47006 0.00256 -0.66966 32 O 0.46950 0.00260 -0.67015 33 O -0.00494 0.01773 0.03721 34 O 0.01366 -0.07376 0.47525 35 O -0.02934 0.00308 -0.05660 36 O 0.03229 0.00241 -0.04472 37 O 0.01212 -0.03017 0.12653 38 O -0.01317 -0.01776 0.04535 39 O 0.02351 0.04617 -0.04334 40 O -0.03104 0.04655 -0.04320 41 O 0.01574 -0.01234 0.00180 42 O -0.03848 -0.01327 0.01118 43 O -0.00030 -0.00462 1.48675 44 O -0.00045 0.00157 1.49098 45 O -0.00027 0.00335 1.48261 46 Ru 0.00031 -0.00248 1.64624 47 Ru 0.00178 -0.00571 -2.42406 48 Ru 0.00674 -0.01496 0.48770 49 Ru -0.00846 -0.02853 -0.44027 50 Ru -0.00418 0.00815 0.05618 51 Ru -0.00524 0.02060 -0.01470 52 Ru 0.00496 -0.01217 0.05117 53 Ru 0.01057 0.03617 -0.06640 54 Ru 0.00065 0.00042 1.63657 55 Ru 0.00194 0.00555 -2.43091 56 Ru 0.00309 -0.00339 0.50371 57 Ru -0.00897 0.11207 -0.31071 58 Ru -0.00096 -0.00520 0.00879 59 Ru -0.00581 0.00221 0.01945 60 Ru 0.00929 -0.01517 0.04937 61 Ru 0.00353 -0.10160 -0.11970 62 Ru 0.00044 0.00090 1.66291 63 Ru 0.00195 -0.00231 -2.43454 64 Ru 0.00812 0.00611 0.46282 65 Ru -0.00766 -0.05032 -0.36479 66 Ru -0.00552 0.02249 -0.02745 67 Ru -0.00958 -0.01079 0.00510 68 Ru -0.01193 -0.00037 -0.00109 69 O -0.00740 0.02009 0.00866 70 O 0.02380 -0.06754 0.05920 71 O 0.00813 -0.03615 0.05817 72 O -0.00268 -0.02286 0.02177 73 Ni -0.01046 -0.06943 0.00288 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202056 -0.002372 20.183095 ( 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 -0.007925 0.084263 23.281759 ( 0.0000, 0.0000, 0.0000) 9 O 3.198870 -0.001835 22.715151 ( 0.0000, 0.0000, 0.0000) 10 O 1.257660 1.575950 21.389210 ( 0.0000, 0.0000, 0.0000) 11 O 5.144407 1.576381 21.387441 ( 0.0000, 0.0000, 0.0000) 12 O -0.013026 0.038257 25.825874 ( 0.0000, 0.0000, 0.0000) 13 O 4.410273 1.528598 24.623212 ( 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 3.200609 3.115232 20.180952 ( 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 -0.005384 3.086922 23.335323 ( 0.0000, 0.0000, 0.0000) 23 O 3.198926 3.112149 22.722333 ( 0.0000, 0.0000, 0.0000) 24 O 1.247058 4.680834 21.418991 ( 0.0000, 0.0000, 0.0000) 25 O 5.154135 4.678818 21.414956 ( 0.0000, 0.0000, 0.0000) 26 O -0.008403 3.047370 25.723807 ( 0.0000, 0.0000, 0.0000) 27 O 4.432424 4.659079 24.676792 ( 0.0000, 0.0000, 0.0000) 28 O 1.942713 4.659259 24.673499 ( 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 3.202796 6.218418 20.173350 ( 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 -0.010797 6.161032 23.411878 ( 0.0000, 0.0000, 0.0000) 38 O 3.200201 6.202641 22.739418 ( 0.0000, 0.0000, 0.0000) 39 O 1.248986 7.773616 21.427292 ( 0.0000, 0.0000, 0.0000) 40 O 5.151859 7.774322 21.425483 ( 0.0000, 0.0000, 0.0000) 41 O 4.432649 7.770669 24.654692 ( 0.0000, 0.0000, 0.0000) 42 O 1.939383 7.771645 24.646760 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002777 0.015618 21.404153 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201880 1.553364 21.459857 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187899 -0.020130 24.876461 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009153 1.452468 24.670664 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003144 3.133203 21.391785 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201667 4.668879 21.460546 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188298 3.108907 24.842590 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010679 4.581563 24.585115 ( 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 0.002155 6.235282 21.445802 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201799 7.768944 21.466664 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186691 6.254888 24.852467 ( 0.0000, 0.0000, 0.0000) 69 O 3.184814 6.168155 26.555386 ( 0.0000, 0.0000, 0.0000) 70 O 3.188399 3.073466 26.541577 ( 0.0000, 0.0000, 0.0000) 71 O 3.185293 0.034187 26.566779 ( 0.0000, 0.0000, 0.0000) 72 O 1.969970 1.531060 24.616041 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.010153 7.801007 24.563700 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:53:30 -2.90 +inf -524.589521 2 1 +1.3727 iter: 2 02:54:31 -2.96 -2.88 -527.597700 2 1 +1.2339 iter: 3 02:55:32 -3.12 -1.80 -524.576926 3 1 +1.4273 iter: 4 02:56:33 -3.52 -2.71 -524.548201 3 1 +1.4014 iter: 5 02:57:33 -4.06 -3.41 -524.554692 3 1 +1.4119 iter: 6 02:58:35 -4.62 -3.55 -524.549290 3 1 +1.4084 iter: 7 02:59:36 -5.07 -3.70 -524.549564 2 1 +1.4170 iter: 8 03:00:37 -5.53 -3.65 -524.549748 2 1 +1.4162 iter: 9 03:01:38 -5.50 -3.73 -524.553521 2 1 +1.4017 iter: 10 03:02:39 -5.86 -3.53 -524.550238 2 1 +1.4048 iter: 11 03:03:39 -5.90 -4.00 -524.548738 2 1 +1.4073 iter: 12 03:04:40 -6.08 -3.89 -524.550505 2 1 +1.4084 iter: 13 03:05:41 -6.17 -4.12 -524.550436 2 1 +1.4018 iter: 14 03:06:42 -6.42 -4.16 -524.549912 2 1 +1.4008 iter: 15 03:07:43 -6.97 -4.48 -524.549942 2 1 +1.3998 iter: 16 03:08:45 -7.18 -4.52 -524.550318 2 1 +1.3983 iter: 17 03:09:46 -7.50 -4.55 -524.549967 2 1 +1.3969 Converged after 17 iterations. Dipole moment: (-53.163361, -59.578913, -0.330265) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.403709) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000185) 1 O ( 0.000000, 0.000000, 0.023433) 2 O ( 0.000000, 0.000000, -0.010292) 3 O ( 0.000000, 0.000000, -0.010327) 4 O ( 0.000000, 0.000000, -0.003510) 5 O ( 0.000000, 0.000000, 0.001331) 6 O ( 0.000000, 0.000000, -0.001150) 7 O ( 0.000000, 0.000000, -0.001102) 8 O ( 0.000000, 0.000000, 0.063816) 9 O ( 0.000000, 0.000000, 0.004648) 10 O ( 0.000000, 0.000000, 0.001103) 11 O ( 0.000000, 0.000000, 0.001348) 12 O ( 0.000000, 0.000000, -0.233400) 13 O ( 0.000000, 0.000000, -0.010221) 14 O ( 0.000000, 0.000000, 0.000239) 15 O ( 0.000000, 0.000000, 0.023844) 16 O ( 0.000000, 0.000000, -0.009302) 17 O ( 0.000000, 0.000000, -0.009325) 18 O ( 0.000000, 0.000000, -0.002397) 19 O ( 0.000000, 0.000000, -0.005516) 20 O ( 0.000000, 0.000000, -0.001484) 21 O ( 0.000000, 0.000000, -0.001442) 22 O ( 0.000000, 0.000000, 0.023177) 23 O ( 0.000000, 0.000000, 0.005195) 24 O ( 0.000000, 0.000000, 0.000850) 25 O ( 0.000000, 0.000000, 0.001201) 26 O ( 0.000000, 0.000000, -0.057599) 27 O ( 0.000000, 0.000000, -0.000288) 28 O ( 0.000000, 0.000000, -0.000251) 29 O ( 0.000000, 0.000000, 0.002850) 30 O ( 0.000000, 0.000000, 0.023457) 31 O ( 0.000000, 0.000000, -0.009492) 32 O ( 0.000000, 0.000000, -0.009517) 33 O ( 0.000000, 0.000000, -0.001946) 34 O ( 0.000000, 0.000000, -0.001414) 35 O ( 0.000000, 0.000000, -0.001402) 36 O ( 0.000000, 0.000000, -0.001361) 37 O ( 0.000000, 0.000000, 0.007340) 38 O ( 0.000000, 0.000000, 0.010574) 39 O ( 0.000000, 0.000000, -0.003228) 40 O ( 0.000000, 0.000000, -0.003014) 41 O ( 0.000000, 0.000000, 0.016595) 42 O ( 0.000000, 0.000000, 0.016544) 43 O ( 0.000000, 0.000000, 0.133545) 44 O ( 0.000000, 0.000000, 0.131024) 45 O ( 0.000000, 0.000000, 0.135021) 46 Ru ( 0.000000, 0.000000, -0.154391) 47 Ru ( 0.000000, 0.000000, 0.537803) 48 Ru ( 0.000000, 0.000000, -0.080482) 49 Ru ( 0.000000, 0.000000, 0.005103) 50 Ru ( 0.000000, 0.000000, 0.031524) 51 Ru ( 0.000000, 0.000000, 0.006879) 52 Ru ( 0.000000, 0.000000, -0.004994) 53 Ru ( 0.000000, 0.000000, -0.808549) 54 Ru ( 0.000000, 0.000000, -0.152505) 55 Ru ( 0.000000, 0.000000, 0.550460) 56 Ru ( 0.000000, 0.000000, -0.080379) 57 Ru ( 0.000000, 0.000000, 0.042015) 58 Ru ( 0.000000, 0.000000, 0.080629) 59 Ru ( 0.000000, 0.000000, 0.061812) 60 Ru ( 0.000000, 0.000000, 0.012295) 61 Ru ( 0.000000, 0.000000, 0.082815) 62 Ru ( 0.000000, 0.000000, -0.129979) 63 Ru ( 0.000000, 0.000000, 0.554624) 64 Ru ( 0.000000, 0.000000, -0.098486) 65 Ru ( 0.000000, 0.000000, 0.045802) 66 Ru ( 0.000000, 0.000000, -0.113340) 67 Ru ( 0.000000, 0.000000, 0.080156) 68 Ru ( 0.000000, 0.000000, -0.075606) 69 O ( 0.000000, 0.000000, -0.056759) 70 O ( 0.000000, 0.000000, 0.003336) 71 O ( 0.000000, 0.000000, -0.016510) 72 O ( 0.000000, 0.000000, -0.010044) 73 Ni ( 0.000000, 0.000000, 0.777797) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +399.131778 Potential: -560.346704 External: +0.000000 XC: -386.058515 Entropy (-ST): -1.694908 Local: +23.570927 -------------------------- Free energy: -525.397421 Extrapolated: -524.549967 Dipole-layer corrected work functions: 5.654998, 6.656995 eV Spin contamination: 2.573619 electrons Fermi level: -6.15600 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29821 0.26856 -6.23352 0.22822 0 341 -6.18668 0.19204 -6.12109 0.13787 0 342 -6.14027 0.15359 -6.11095 0.12975 0 343 -6.13476 0.14904 -6.05276 0.08754 1 340 -6.26953 0.25227 -6.18723 0.19248 1 341 -6.22062 0.21872 -6.15336 0.16447 1 342 -6.17387 0.18152 -6.11021 0.12917 1 343 -6.12110 0.13788 -6.03985 0.07947 No gap Forces in eV/Ang: 0 O 0.00084 -0.01693 -0.35842 1 O -0.00138 0.01061 0.44574 2 O -0.46703 0.00169 -0.66654 3 O 0.46641 0.00173 -0.66684 4 O -0.01690 0.00301 0.01733 5 O 0.01233 0.06396 0.24592 6 O -0.04170 0.00180 -0.03510 7 O 0.04411 0.00061 -0.02714 8 O -0.01806 -0.02338 0.01496 9 O -0.00443 0.02809 -0.01309 10 O -0.04543 -0.01034 0.01104 11 O 0.02794 -0.00107 0.00749 12 O 0.01240 -0.10362 -0.06021 13 O -0.00719 -0.02669 0.00696 14 O 0.00078 0.02757 -0.31411 15 O -0.00060 -0.00555 0.45058 16 O -0.47486 -0.00317 -0.66672 17 O 0.47434 -0.00320 -0.66699 18 O -0.00692 0.01854 -0.00881 19 O 0.01377 -0.00614 0.08862 20 O -0.03893 -0.00113 -0.05750 21 O 0.04165 0.00096 -0.04742 22 O -0.00613 -0.02974 -0.02317 23 O -0.00398 -0.01244 0.01490 24 O -0.01888 0.00418 -0.00902 25 O 0.01272 0.00736 -0.00237 26 O -0.00881 0.03583 -0.00443 27 O 0.01658 0.00489 -0.01451 28 O -0.02198 0.00661 -0.01505 29 O 0.00095 -0.02077 -0.35395 30 O -0.00206 0.00101 0.43609 31 O -0.47020 0.00243 -0.66960 32 O 0.46966 0.00247 -0.67007 33 O -0.00338 0.01074 0.02999 34 O 0.01211 -0.06916 0.46809 35 O -0.02996 0.00366 -0.05588 36 O 0.03276 0.00283 -0.04492 37 O 0.00975 -0.02233 0.06498 38 O -0.01667 -0.01412 0.04293 39 O 0.02012 0.02989 -0.02935 40 O -0.03442 0.02592 -0.02648 41 O 0.02303 -0.02192 -0.00049 42 O -0.03164 -0.02505 0.00674 43 O -0.00028 -0.00480 1.48574 44 O -0.00042 0.00153 1.49008 45 O -0.00025 0.00337 1.48198 46 Ru 0.00030 -0.00237 1.64633 47 Ru 0.00161 -0.00579 -2.42259 48 Ru 0.00598 -0.01821 0.50326 49 Ru -0.00784 -0.03642 -0.43839 50 Ru -0.00537 0.00466 -0.07472 51 Ru -0.00803 0.00920 -0.02537 52 Ru -0.00302 0.01312 0.04386 53 Ru -0.00020 0.07335 0.00811 54 Ru 0.00060 0.00030 1.63757 55 Ru 0.00179 0.00504 -2.43079 56 Ru 0.00257 0.00249 0.50439 57 Ru -0.00827 0.10866 -0.31108 58 Ru -0.00593 -0.02194 -0.00556 59 Ru -0.00545 0.00029 0.00994 60 Ru 0.00328 -0.00088 0.05939 61 Ru -0.00029 -0.02614 0.01775 62 Ru 0.00041 0.00090 1.66395 63 Ru 0.00183 -0.00207 -2.43207 64 Ru 0.00803 0.00517 0.47414 65 Ru -0.00722 -0.04501 -0.36478 66 Ru -0.00351 0.01239 -0.00248 67 Ru -0.00645 0.00942 -0.01021 68 Ru -0.00996 -0.01254 0.00643 69 O -0.00349 0.01605 -0.00646 70 O 0.01667 -0.05113 0.05851 71 O 0.00925 -0.02742 0.04534 72 O 0.00294 -0.03462 0.02418 73 Ni -0.00942 -0.05185 0.00554 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201463 -0.002584 20.184681 ( 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 -0.008216 0.083891 23.279211 ( 0.0000, 0.0000, 0.0000) 9 O 3.198662 -0.000821 22.714290 ( 0.0000, 0.0000, 0.0000) 10 O 1.257287 1.576108 21.385944 ( 0.0000, 0.0000, 0.0000) 11 O 5.143964 1.577116 21.384354 ( 0.0000, 0.0000, 0.0000) 12 O -0.013193 0.033746 25.823090 ( 0.0000, 0.0000, 0.0000) 13 O 4.410410 1.527132 24.624037 ( 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 3.200272 3.116769 20.180671 ( 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 -0.005582 3.086398 23.335173 ( 0.0000, 0.0000, 0.0000) 23 O 3.198816 3.111782 22.723935 ( 0.0000, 0.0000, 0.0000) 24 O 1.247004 4.681026 21.418301 ( 0.0000, 0.0000, 0.0000) 25 O 5.153625 4.678945 21.414531 ( 0.0000, 0.0000, 0.0000) 26 O -0.008974 3.045831 25.723544 ( 0.0000, 0.0000, 0.0000) 27 O 4.433224 4.658129 24.677440 ( 0.0000, 0.0000, 0.0000) 28 O 1.941717 4.658048 24.674664 ( 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 3.202561 6.219043 20.174392 ( 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 -0.010508 6.160602 23.412545 ( 0.0000, 0.0000, 0.0000) 38 O 3.199635 6.201649 22.741858 ( 0.0000, 0.0000, 0.0000) 39 O 1.248769 7.775826 21.426501 ( 0.0000, 0.0000, 0.0000) 40 O 5.151282 7.776501 21.424530 ( 0.0000, 0.0000, 0.0000) 41 O 4.432337 7.770759 24.654540 ( 0.0000, 0.0000, 0.0000) 42 O 1.938796 7.772108 24.647307 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002404 0.016321 21.403248 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201541 1.554388 21.459570 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188030 -0.020212 24.879559 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008847 1.451344 24.668733 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002949 3.133641 21.390812 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201342 4.669032 21.461663 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188598 3.108244 24.845190 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010755 4.578744 24.582711 ( 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 0.001776 6.236300 21.444678 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201328 7.768992 21.467719 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186167 6.255031 24.852826 ( 0.0000, 0.0000, 0.0000) 69 O 3.184319 6.168806 26.555669 ( 0.0000, 0.0000, 0.0000) 70 O 3.189364 3.070335 26.544119 ( 0.0000, 0.0000, 0.0000) 71 O 3.185605 0.032138 26.569709 ( 0.0000, 0.0000, 0.0000) 72 O 1.970224 1.529779 24.617523 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.010556 7.798601 24.564529 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:12:14 -3.26 +inf -524.573672 2 1 +1.3634 iter: 2 03:13:15 -3.30 -3.04 -525.824844 3 1 +1.3848 iter: 3 03:14:16 -3.42 -1.99 -524.555015 3 1 +1.4133 iter: 4 03:15:18 -3.87 -2.98 -524.552435 3 1 +1.3768 iter: 5 03:16:19 -4.44 -3.61 -524.554186 3 1 +1.3768 iter: 6 03:17:20 -5.01 -3.79 -524.551485 3 1 +1.3720 iter: 7 03:18:21 -5.48 -3.84 -524.551722 2 1 +1.3754 iter: 8 03:19:21 -5.94 -3.82 -524.551980 2 1 +1.3735 iter: 9 03:20:22 -5.73 -3.92 -524.555845 2 1 +1.3632 iter: 10 03:21:24 -6.09 -3.57 -524.553414 2 1 +1.3641 iter: 11 03:22:25 -6.21 -3.91 -524.551613 2 1 +1.3636 iter: 12 03:23:26 -6.44 -4.20 -524.552826 2 1 +1.3646 iter: 13 03:24:27 -6.62 -4.24 -524.552960 2 1 +1.3615 iter: 14 03:25:28 -6.78 -4.11 -524.552205 2 1 +1.3613 iter: 15 03:26:29 -7.20 -4.62 -524.552208 2 1 +1.3605 iter: 16 03:27:30 -7.36 -4.68 -524.552437 2 1 +1.3592 iter: 17 03:28:32 -7.59 -4.73 -524.552198 2 1 +1.3577 Converged after 17 iterations. Dipole moment: (-53.069603, -59.222046, -0.330536) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.364722) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000201) 1 O ( 0.000000, 0.000000, 0.023476) 2 O ( 0.000000, 0.000000, -0.010382) 3 O ( 0.000000, 0.000000, -0.010414) 4 O ( 0.000000, 0.000000, -0.003693) 5 O ( 0.000000, 0.000000, 0.001286) 6 O ( 0.000000, 0.000000, -0.001171) 7 O ( 0.000000, 0.000000, -0.001124) 8 O ( 0.000000, 0.000000, 0.063535) 9 O ( 0.000000, 0.000000, 0.005234) 10 O ( 0.000000, 0.000000, 0.001016) 11 O ( 0.000000, 0.000000, 0.001256) 12 O ( 0.000000, 0.000000, -0.234254) 13 O ( 0.000000, 0.000000, -0.010048) 14 O ( 0.000000, 0.000000, 0.000250) 15 O ( 0.000000, 0.000000, 0.023933) 16 O ( 0.000000, 0.000000, -0.009348) 17 O ( 0.000000, 0.000000, -0.009369) 18 O ( 0.000000, 0.000000, -0.002722) 19 O ( 0.000000, 0.000000, -0.005534) 20 O ( 0.000000, 0.000000, -0.001499) 21 O ( 0.000000, 0.000000, -0.001461) 22 O ( 0.000000, 0.000000, 0.023205) 23 O ( 0.000000, 0.000000, 0.005558) 24 O ( 0.000000, 0.000000, 0.000844) 25 O ( 0.000000, 0.000000, 0.001173) 26 O ( 0.000000, 0.000000, -0.058978) 27 O ( 0.000000, 0.000000, -0.000036) 28 O ( 0.000000, 0.000000, 0.000025) 29 O ( 0.000000, 0.000000, 0.002986) 30 O ( 0.000000, 0.000000, 0.023490) 31 O ( 0.000000, 0.000000, -0.009566) 32 O ( 0.000000, 0.000000, -0.009589) 33 O ( 0.000000, 0.000000, -0.002077) 34 O ( 0.000000, 0.000000, -0.001432) 35 O ( 0.000000, 0.000000, -0.001428) 36 O ( 0.000000, 0.000000, -0.001392) 37 O ( 0.000000, 0.000000, 0.007018) 38 O ( 0.000000, 0.000000, 0.011920) 39 O ( 0.000000, 0.000000, -0.003286) 40 O ( 0.000000, 0.000000, -0.003082) 41 O ( 0.000000, 0.000000, 0.016658) 42 O ( 0.000000, 0.000000, 0.016647) 43 O ( 0.000000, 0.000000, 0.133717) 44 O ( 0.000000, 0.000000, 0.131453) 45 O ( 0.000000, 0.000000, 0.135324) 46 Ru ( 0.000000, 0.000000, -0.155357) 47 Ru ( 0.000000, 0.000000, 0.538218) 48 Ru ( 0.000000, 0.000000, -0.081400) 49 Ru ( 0.000000, 0.000000, 0.005333) 50 Ru ( 0.000000, 0.000000, 0.033035) 51 Ru ( 0.000000, 0.000000, 0.005157) 52 Ru ( 0.000000, 0.000000, -0.009089) 53 Ru ( 0.000000, 0.000000, -0.810129) 54 Ru ( 0.000000, 0.000000, -0.152760) 55 Ru ( 0.000000, 0.000000, 0.551468) 56 Ru ( 0.000000, 0.000000, -0.081008) 57 Ru ( 0.000000, 0.000000, 0.042581) 58 Ru ( 0.000000, 0.000000, 0.079811) 59 Ru ( 0.000000, 0.000000, 0.065634) 60 Ru ( 0.000000, 0.000000, 0.011075) 61 Ru ( 0.000000, 0.000000, 0.082964) 62 Ru ( 0.000000, 0.000000, -0.129609) 63 Ru ( 0.000000, 0.000000, 0.554254) 64 Ru ( 0.000000, 0.000000, -0.099940) 65 Ru ( 0.000000, 0.000000, 0.046248) 66 Ru ( 0.000000, 0.000000, -0.113406) 67 Ru ( 0.000000, 0.000000, 0.084187) 68 Ru ( 0.000000, 0.000000, -0.087378) 69 O ( 0.000000, 0.000000, -0.064077) 70 O ( 0.000000, 0.000000, 0.002545) 71 O ( 0.000000, 0.000000, -0.019743) 72 O ( 0.000000, 0.000000, -0.009887) 73 Ni ( 0.000000, 0.000000, 0.768836) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.988431 Potential: -560.229654 External: +0.000000 XC: -386.031833 Entropy (-ST): -1.694241 Local: +23.567979 -------------------------- Free energy: -525.399319 Extrapolated: -524.552198 Dipole-layer corrected work functions: 5.654909, 6.657725 eV Spin contamination: 2.612626 electrons Fermi level: -6.15632 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29706 0.26779 -6.23495 0.22901 0 341 -6.18656 0.19168 -6.12240 0.13867 0 342 -6.13783 0.15130 -6.11096 0.12951 0 343 -6.13326 0.14754 -6.05332 0.08770 1 340 -6.26969 0.25217 -6.18981 0.19432 1 341 -6.22021 0.21817 -6.15425 0.16494 1 342 -6.17406 0.18141 -6.11145 0.12989 1 343 -6.11841 0.13545 -6.04029 0.07954 No gap Forces in eV/Ang: 0 O 0.00081 -0.01564 -0.35781 1 O -0.00109 0.01078 0.44681 2 O -0.46688 0.00177 -0.66652 3 O 0.46630 0.00180 -0.66679 4 O -0.01799 0.00846 -0.00129 5 O 0.01138 0.06760 0.22701 6 O -0.04271 0.00132 -0.03186 7 O 0.04487 0.00041 -0.02486 8 O -0.02628 -0.00850 0.03006 9 O -0.00529 0.01911 -0.01605 10 O -0.04000 -0.00206 0.03741 11 O 0.02970 -0.00168 0.02921 12 O 0.01661 -0.06683 -0.06460 13 O -0.01338 -0.01908 0.00983 14 O 0.00066 0.02891 -0.31468 15 O -0.00049 -0.00610 0.45098 16 O -0.47483 -0.00316 -0.66672 17 O 0.47435 -0.00319 -0.66697 18 O -0.00749 0.01153 -0.01166 19 O 0.01344 0.00002 0.07827 20 O -0.03895 0.00018 -0.05730 21 O 0.04145 0.00225 -0.04791 22 O -0.00404 -0.04434 -0.03947 23 O -0.00566 -0.01048 0.00404 24 O -0.02259 0.00523 -0.00079 25 O 0.01889 0.01120 0.00402 26 O -0.00662 0.03194 -0.01250 27 O 0.00108 -0.00002 -0.00433 28 O -0.00847 0.00155 -0.00535 29 O 0.00092 -0.02071 -0.35474 30 O -0.00201 0.00161 0.43754 31 O -0.46992 0.00236 -0.66953 32 O 0.46941 0.00241 -0.66997 33 O -0.00347 0.00655 0.02330 34 O 0.01097 -0.06495 0.46668 35 O -0.03077 0.00430 -0.05430 36 O 0.03337 0.00321 -0.04417 37 O 0.00721 -0.01783 0.04562 38 O -0.01705 -0.00779 0.02984 39 O 0.01633 0.01759 -0.02335 40 O -0.03084 0.01055 -0.02043 41 O 0.01998 -0.02760 0.00201 42 O -0.02063 -0.03174 0.00670 43 O -0.00027 -0.00495 1.48500 44 O -0.00039 0.00150 1.48935 45 O -0.00023 0.00338 1.48140 46 Ru 0.00030 -0.00235 1.64553 47 Ru 0.00145 -0.00591 -2.42209 48 Ru 0.00481 -0.02076 0.51025 49 Ru -0.00725 -0.03970 -0.44019 50 Ru -0.00584 -0.00290 -0.07477 51 Ru -0.00826 0.00209 -0.01802 52 Ru -0.00538 0.01031 0.02929 53 Ru -0.00544 0.04158 0.02962 54 Ru 0.00056 0.00032 1.63729 55 Ru 0.00165 0.00476 -2.43111 56 Ru 0.00199 0.00725 0.50384 57 Ru -0.00761 0.10695 -0.31204 58 Ru -0.00846 -0.01565 -0.01893 59 Ru -0.00465 0.00016 0.00650 60 Ru 0.00060 -0.00062 0.04868 61 Ru -0.00152 0.01962 0.05792 62 Ru 0.00039 0.00088 1.66382 63 Ru 0.00169 -0.00190 -2.43068 64 Ru 0.00783 0.00496 0.48219 65 Ru -0.00673 -0.04425 -0.36758 66 Ru -0.00158 0.00925 0.00472 67 Ru -0.00626 0.01878 -0.01475 68 Ru -0.00766 -0.00779 -0.00661 69 O -0.00012 0.01048 0.00195 70 O 0.00705 -0.03554 0.05877 71 O 0.01169 -0.01689 0.03680 72 O 0.00716 -0.02952 0.02857 73 Ni -0.00657 -0.04257 -0.00228 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200396 -0.002608 20.186403 ( 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 -0.009126 0.083068 23.276871 ( 0.0000, 0.0000, 0.0000) 9 O 3.198306 0.000715 22.712910 ( 0.0000, 0.0000, 0.0000) 10 O 1.256098 1.576091 21.383038 ( 0.0000, 0.0000, 0.0000) 11 O 5.144062 1.577750 21.381475 ( 0.0000, 0.0000, 0.0000) 12 O -0.013024 0.027363 25.818272 ( 0.0000, 0.0000, 0.0000) 13 O 4.410263 1.525255 24.625230 ( 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 3.199725 3.118742 20.180072 ( 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 -0.005909 3.085183 23.334593 ( 0.0000, 0.0000, 0.0000) 23 O 3.198566 3.111123 22.725766 ( 0.0000, 0.0000, 0.0000) 24 O 1.246495 4.681241 21.417451 ( 0.0000, 0.0000, 0.0000) 25 O 5.153422 4.679223 21.414093 ( 0.0000, 0.0000, 0.0000) 26 O -0.009786 3.045121 25.723432 ( 0.0000, 0.0000, 0.0000) 27 O 4.434071 4.656991 24.678014 ( 0.0000, 0.0000, 0.0000) 28 O 1.940482 4.656595 24.675819 ( 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 3.202217 6.219880 20.176067 ( 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 -0.010013 6.159953 23.414341 ( 0.0000, 0.0000, 0.0000) 38 O 3.198625 6.200437 22.745150 ( 0.0000, 0.0000, 0.0000) 39 O 1.248859 7.778704 21.424991 ( 0.0000, 0.0000, 0.0000) 40 O 5.150015 7.779180 21.422870 ( 0.0000, 0.0000, 0.0000) 41 O 4.432255 7.770237 24.654446 ( 0.0000, 0.0000, 0.0000) 42 O 1.937837 7.771912 24.648073 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001855 0.016816 21.401372 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200983 1.555557 21.458900 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188072 -0.020279 24.883588 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008632 1.450668 24.667119 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002546 3.133921 21.389250 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200883 4.669171 21.463069 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188939 3.107439 24.849144 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010870 4.576130 24.581114 ( 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 0.001326 6.237693 21.443416 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200647 7.769526 21.468622 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.185415 6.255054 24.852949 ( 0.0000, 0.0000, 0.0000) 69 O 3.183780 6.169807 26.556102 ( 0.0000, 0.0000, 0.0000) 70 O 3.190551 3.066078 26.548266 ( 0.0000, 0.0000, 0.0000) 71 O 3.186247 0.029480 26.573700 ( 0.0000, 0.0000, 0.0000) 72 O 1.970625 1.527886 24.619880 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.011151 7.794846 24.565665 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:30:57 -3.06 +inf -524.552994 3 1 +1.3427 iter: 2 03:31:58 -3.89 -3.40 -524.568592 3 1 +1.3356 iter: 3 03:32:59 -4.22 -3.25 -524.593664 3 1 +1.3706 iter: 4 03:34:00 -4.41 -2.68 -524.554661 2 1 +1.3322 iter: 5 03:35:01 -5.00 -3.52 -524.556994 3 1 +1.3339 iter: 6 03:36:02 -5.60 -3.71 -524.553535 2 1 +1.3309 iter: 7 03:37:03 -5.68 -3.84 -524.552938 2 1 +1.3325 iter: 8 03:38:05 -5.78 -3.79 -524.554306 2 1 +1.3292 iter: 9 03:39:06 -6.01 -4.13 -524.554478 2 1 +1.3270 iter: 10 03:40:07 -6.07 -4.23 -524.554285 2 1 +1.3247 iter: 11 03:41:08 -6.33 -4.44 -524.554222 2 1 +1.3225 iter: 12 03:42:09 -7.01 -4.54 -524.554061 2 1 +1.3216 iter: 13 03:43:10 -7.37 -4.45 -524.554671 2 1 +1.3196 iter: 14 03:44:11 -7.31 -4.29 -524.554455 2 1 +1.3188 iter: 15 03:45:12 -7.37 -4.64 -524.554159 2 1 +1.3165 iter: 16 03:46:13 -7.47 -4.66 -524.554311 2 1 +1.3160 Converged after 16 iterations. Dipole moment: (-52.922715, -58.705294, -0.330641) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.322686) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000208) 1 O ( 0.000000, 0.000000, 0.023513) 2 O ( 0.000000, 0.000000, -0.010411) 3 O ( 0.000000, 0.000000, -0.010440) 4 O ( 0.000000, 0.000000, -0.003837) 5 O ( 0.000000, 0.000000, 0.001274) 6 O ( 0.000000, 0.000000, -0.001192) 7 O ( 0.000000, 0.000000, -0.001150) 8 O ( 0.000000, 0.000000, 0.063375) 9 O ( 0.000000, 0.000000, 0.005720) 10 O ( 0.000000, 0.000000, 0.000947) 11 O ( 0.000000, 0.000000, 0.001188) 12 O ( 0.000000, 0.000000, -0.235114) 13 O ( 0.000000, 0.000000, -0.009852) 14 O ( 0.000000, 0.000000, 0.000271) 15 O ( 0.000000, 0.000000, 0.024004) 16 O ( 0.000000, 0.000000, -0.009347) 17 O ( 0.000000, 0.000000, -0.009364) 18 O ( 0.000000, 0.000000, -0.002992) 19 O ( 0.000000, 0.000000, -0.005520) 20 O ( 0.000000, 0.000000, -0.001518) 21 O ( 0.000000, 0.000000, -0.001487) 22 O ( 0.000000, 0.000000, 0.023003) 23 O ( 0.000000, 0.000000, 0.006006) 24 O ( 0.000000, 0.000000, 0.000831) 25 O ( 0.000000, 0.000000, 0.001128) 26 O ( 0.000000, 0.000000, -0.060798) 27 O ( 0.000000, 0.000000, 0.000186) 28 O ( 0.000000, 0.000000, 0.000275) 29 O ( 0.000000, 0.000000, 0.003117) 30 O ( 0.000000, 0.000000, 0.023497) 31 O ( 0.000000, 0.000000, -0.009580) 32 O ( 0.000000, 0.000000, -0.009600) 33 O ( 0.000000, 0.000000, -0.002163) 34 O ( 0.000000, 0.000000, -0.001467) 35 O ( 0.000000, 0.000000, -0.001460) 36 O ( 0.000000, 0.000000, -0.001431) 37 O ( 0.000000, 0.000000, 0.006466) 38 O ( 0.000000, 0.000000, 0.013035) 39 O ( 0.000000, 0.000000, -0.003331) 40 O ( 0.000000, 0.000000, -0.003128) 41 O ( 0.000000, 0.000000, 0.016571) 42 O ( 0.000000, 0.000000, 0.016583) 43 O ( 0.000000, 0.000000, 0.133704) 44 O ( 0.000000, 0.000000, 0.131736) 45 O ( 0.000000, 0.000000, 0.135450) 46 Ru ( 0.000000, 0.000000, -0.155522) 47 Ru ( 0.000000, 0.000000, 0.538355) 48 Ru ( 0.000000, 0.000000, -0.082091) 49 Ru ( 0.000000, 0.000000, 0.005331) 50 Ru ( 0.000000, 0.000000, 0.034396) 51 Ru ( 0.000000, 0.000000, 0.003060) 52 Ru ( 0.000000, 0.000000, -0.012883) 53 Ru ( 0.000000, 0.000000, -0.813467) 54 Ru ( 0.000000, 0.000000, -0.152584) 55 Ru ( 0.000000, 0.000000, 0.552239) 56 Ru ( 0.000000, 0.000000, -0.081499) 57 Ru ( 0.000000, 0.000000, 0.042949) 58 Ru ( 0.000000, 0.000000, 0.079896) 59 Ru ( 0.000000, 0.000000, 0.069584) 60 Ru ( 0.000000, 0.000000, 0.009244) 61 Ru ( 0.000000, 0.000000, 0.082088) 62 Ru ( 0.000000, 0.000000, -0.128747) 63 Ru ( 0.000000, 0.000000, 0.553450) 64 Ru ( 0.000000, 0.000000, -0.101445) 65 Ru ( 0.000000, 0.000000, 0.046607) 66 Ru ( 0.000000, 0.000000, -0.113443) 67 Ru ( 0.000000, 0.000000, 0.087971) 68 Ru ( 0.000000, 0.000000, -0.096655) 69 O ( 0.000000, 0.000000, -0.069568) 70 O ( 0.000000, 0.000000, 0.001338) 71 O ( 0.000000, 0.000000, -0.022557) 72 O ( 0.000000, 0.000000, -0.009687) 73 Ni ( 0.000000, 0.000000, 0.756053) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.585226 Potential: -559.898533 External: +0.000000 XC: -385.960693 Entropy (-ST): -1.693540 Local: +23.566460 -------------------------- Free energy: -525.401081 Extrapolated: -524.554311 Dipole-layer corrected work functions: 5.655072, 6.658210 eV Spin contamination: 2.647154 electrons Fermi level: -6.15664 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29652 0.26733 -6.23636 0.22979 0 341 -6.18675 0.19157 -6.12346 0.13927 0 342 -6.13429 0.14811 -6.11095 0.12924 0 343 -6.13185 0.14611 -6.05411 0.08800 1 340 -6.26980 0.25205 -6.19196 0.19579 1 341 -6.21974 0.21757 -6.15508 0.16536 1 342 -6.17412 0.18119 -6.11276 0.13068 1 343 -6.11496 0.13243 -6.04068 0.07958 No gap Forces in eV/Ang: 0 O 0.00081 -0.01445 -0.35809 1 O -0.00056 0.01103 0.44777 2 O -0.46692 0.00194 -0.66675 3 O 0.46640 0.00195 -0.66694 4 O -0.01514 0.01409 -0.02390 5 O 0.01059 0.07249 0.20350 6 O -0.04373 0.00095 -0.02843 7 O 0.04539 0.00037 -0.02281 8 O -0.02963 0.01021 0.02839 9 O -0.00567 0.00583 -0.01686 10 O -0.02294 0.00574 0.04813 11 O 0.01885 -0.00053 0.03625 12 O 0.00254 -0.02035 -0.05692 13 O -0.01719 -0.00797 0.01679 14 O 0.00055 0.03029 -0.31549 15 O -0.00027 -0.00678 0.45067 16 O -0.47510 -0.00314 -0.66699 17 O 0.47466 -0.00316 -0.66720 18 O -0.00742 0.00304 -0.01142 19 O 0.01279 0.00555 0.06384 20 O -0.03915 0.00215 -0.05688 21 O 0.04127 0.00426 -0.04852 22 O -0.00222 -0.05319 -0.04256 23 O -0.00726 -0.00713 -0.00764 24 O -0.02068 0.00656 0.00806 25 O 0.01843 0.01446 0.00934 26 O -0.00384 0.01291 -0.01966 27 O -0.02279 -0.00677 0.01339 28 O 0.01428 -0.00728 0.01411 29 O 0.00084 -0.02021 -0.35574 30 O -0.00193 0.00227 0.43881 31 O -0.46991 0.00216 -0.66967 32 O 0.46942 0.00223 -0.67005 33 O -0.00630 0.00008 0.01162 34 O 0.00976 -0.05938 0.46562 35 O -0.03214 0.00478 -0.05214 36 O 0.03429 0.00332 -0.04321 37 O 0.00260 -0.00478 0.01295 38 O -0.01394 0.00221 0.01313 39 O 0.00701 -0.00466 -0.01059 40 O -0.01919 -0.01367 -0.00947 41 O 0.01159 -0.02946 0.00628 42 O -0.00429 -0.03233 0.00730 43 O -0.00025 -0.00539 1.48512 44 O -0.00033 0.00172 1.48942 45 O -0.00016 0.00330 1.48156 46 Ru 0.00030 -0.00243 1.64461 47 Ru 0.00121 -0.00579 -2.42260 48 Ru 0.00249 -0.02411 0.51451 49 Ru -0.00630 -0.04114 -0.44525 50 Ru -0.00727 -0.00638 -0.04984 51 Ru -0.00754 -0.00090 0.00418 52 Ru -0.00667 0.00009 0.01557 53 Ru -0.01131 -0.01058 0.02940 54 Ru 0.00051 0.00066 1.63657 55 Ru 0.00143 0.00434 -2.43268 56 Ru 0.00099 0.01392 0.49977 57 Ru -0.00658 0.10600 -0.31446 58 Ru -0.00865 -0.00746 -0.01393 59 Ru -0.00412 0.00104 0.00678 60 Ru -0.00351 0.00166 0.03475 61 Ru -0.00360 0.06229 0.08872 62 Ru 0.00034 0.00066 1.66333 63 Ru 0.00149 -0.00190 -2.43003 64 Ru 0.00753 0.00459 0.49333 65 Ru -0.00592 -0.04657 -0.37318 66 Ru 0.00008 0.00199 0.01953 67 Ru -0.00588 0.02329 -0.01335 68 Ru -0.00310 -0.00967 -0.00377 69 O 0.00416 0.00472 -0.00300 70 O -0.00555 -0.01626 0.03959 71 O 0.01472 -0.00616 0.01962 72 O 0.00962 -0.01928 0.03196 73 Ni -0.00126 -0.02469 -0.01414 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199451 -0.002354 20.187024 ( 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 -0.010259 0.082888 23.275815 ( 0.0000, 0.0000, 0.0000) 9 O 3.197975 0.001767 22.711731 ( 0.0000, 0.0000, 0.0000) 10 O 1.254970 1.576231 21.382034 ( 0.0000, 0.0000, 0.0000) 11 O 5.144423 1.578187 21.380266 ( 0.0000, 0.0000, 0.0000) 12 O -0.012941 0.022937 25.814391 ( 0.0000, 0.0000, 0.0000) 13 O 4.409849 1.523860 24.626326 ( 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 3.199241 3.120040 20.179496 ( 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 -0.006174 3.083358 23.333385 ( 0.0000, 0.0000, 0.0000) 23 O 3.198270 3.110592 22.726775 ( 0.0000, 0.0000, 0.0000) 24 O 1.245791 4.681537 21.417088 ( 0.0000, 0.0000, 0.0000) 25 O 5.153623 4.679704 21.414002 ( 0.0000, 0.0000, 0.0000) 26 O -0.010370 3.044759 25.722769 ( 0.0000, 0.0000, 0.0000) 27 O 4.434151 4.656167 24.678729 ( 0.0000, 0.0000, 0.0000) 28 O 1.940001 4.655547 24.676937 ( 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 3.201868 6.220399 20.177313 ( 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 -0.009671 6.159407 23.415695 ( 0.0000, 0.0000, 0.0000) 38 O 3.197738 6.199713 22.747486 ( 0.0000, 0.0000, 0.0000) 39 O 1.249039 7.780388 21.423910 ( 0.0000, 0.0000, 0.0000) 40 O 5.148873 7.780571 21.421717 ( 0.0000, 0.0000, 0.0000) 41 O 4.432456 7.769373 24.654508 ( 0.0000, 0.0000, 0.0000) 42 O 1.937120 7.771199 24.648701 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001368 0.017106 21.399193 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200489 1.556281 21.458593 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187985 -0.020314 24.886475 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008709 1.450082 24.666538 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002135 3.133972 21.388047 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200513 4.669281 21.464079 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189088 3.106998 24.852297 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.011005 4.575498 24.581700 ( 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 0.001042 6.238590 21.443042 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200102 7.770299 21.468934 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184901 6.254869 24.853046 ( 0.0000, 0.0000, 0.0000) 69 O 3.183517 6.170496 26.556278 ( 0.0000, 0.0000, 0.0000) 70 O 3.191182 3.063103 26.551553 ( 0.0000, 0.0000, 0.0000) 71 O 3.186932 0.027697 26.576596 ( 0.0000, 0.0000, 0.0000) 72 O 1.971062 1.526278 24.621969 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.011532 7.792076 24.565921 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:48:39 -3.34 +inf -524.577525 3 1 +1.2538 iter: 2 03:49:40 -3.19 -2.94 -526.499233 3 1 +1.1576 iter: 3 03:50:41 -3.35 -1.90 -524.607234 3 1 +1.3304 iter: 4 03:51:43 -3.68 -2.69 -524.549263 3 1 +1.2965 iter: 5 03:52:44 -4.21 -3.53 -524.555368 3 1 +1.2915 iter: 6 03:53:45 -4.75 -3.83 -524.553105 2 1 +1.2894 iter: 7 03:54:46 -5.22 -3.74 -524.554318 2 1 +1.2934 iter: 8 03:55:47 -5.58 -3.88 -524.555997 2 1 +1.2938 iter: 9 03:56:48 -5.83 -4.09 -524.557238 2 1 +1.2876 iter: 10 03:57:49 -6.31 -3.72 -524.556217 2 1 +1.2906 iter: 11 03:58:50 -6.47 -4.03 -524.553775 2 1 +1.2891 iter: 12 03:59:51 -6.39 -4.00 -524.555044 2 1 +1.2905 iter: 13 04:00:52 -6.24 -4.23 -524.554910 2 1 +1.2881 iter: 14 04:01:54 -6.57 -4.23 -524.555222 2 1 +1.2862 iter: 15 04:02:55 -7.10 -4.58 -524.555242 2 1 +1.2853 iter: 16 04:03:56 -7.37 -4.56 -524.555760 2 1 +1.2835 iter: 17 04:04:57 -7.84 -4.50 -524.555357 2 1 +1.2830 Converged after 17 iterations. Dipole moment: (-52.767982, -58.375370, -0.330254) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.289686) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000224) 1 O ( 0.000000, 0.000000, 0.023468) 2 O ( 0.000000, 0.000000, -0.010425) 3 O ( 0.000000, 0.000000, -0.010451) 4 O ( 0.000000, 0.000000, -0.003879) 5 O ( 0.000000, 0.000000, 0.001327) 6 O ( 0.000000, 0.000000, -0.001200) 7 O ( 0.000000, 0.000000, -0.001163) 8 O ( 0.000000, 0.000000, 0.062950) 9 O ( 0.000000, 0.000000, 0.005987) 10 O ( 0.000000, 0.000000, 0.000902) 11 O ( 0.000000, 0.000000, 0.001142) 12 O ( 0.000000, 0.000000, -0.234790) 13 O ( 0.000000, 0.000000, -0.009716) 14 O ( 0.000000, 0.000000, 0.000270) 15 O ( 0.000000, 0.000000, 0.023978) 16 O ( 0.000000, 0.000000, -0.009339) 17 O ( 0.000000, 0.000000, -0.009353) 18 O ( 0.000000, 0.000000, -0.003123) 19 O ( 0.000000, 0.000000, -0.005399) 20 O ( 0.000000, 0.000000, -0.001524) 21 O ( 0.000000, 0.000000, -0.001499) 22 O ( 0.000000, 0.000000, 0.022539) 23 O ( 0.000000, 0.000000, 0.006225) 24 O ( 0.000000, 0.000000, 0.000809) 25 O ( 0.000000, 0.000000, 0.001081) 26 O ( 0.000000, 0.000000, -0.061703) 27 O ( 0.000000, 0.000000, 0.000443) 28 O ( 0.000000, 0.000000, 0.000549) 29 O ( 0.000000, 0.000000, 0.003169) 30 O ( 0.000000, 0.000000, 0.023415) 31 O ( 0.000000, 0.000000, -0.009570) 32 O ( 0.000000, 0.000000, -0.009588) 33 O ( 0.000000, 0.000000, -0.002161) 34 O ( 0.000000, 0.000000, -0.001473) 35 O ( 0.000000, 0.000000, -0.001475) 36 O ( 0.000000, 0.000000, -0.001453) 37 O ( 0.000000, 0.000000, 0.006038) 38 O ( 0.000000, 0.000000, 0.013819) 39 O ( 0.000000, 0.000000, -0.003342) 40 O ( 0.000000, 0.000000, -0.003135) 41 O ( 0.000000, 0.000000, 0.016556) 42 O ( 0.000000, 0.000000, 0.016574) 43 O ( 0.000000, 0.000000, 0.133378) 44 O ( 0.000000, 0.000000, 0.131616) 45 O ( 0.000000, 0.000000, 0.135200) 46 Ru ( 0.000000, 0.000000, -0.156644) 47 Ru ( 0.000000, 0.000000, 0.539218) 48 Ru ( 0.000000, 0.000000, -0.082400) 49 Ru ( 0.000000, 0.000000, 0.005209) 50 Ru ( 0.000000, 0.000000, 0.035685) 51 Ru ( 0.000000, 0.000000, 0.001074) 52 Ru ( 0.000000, 0.000000, -0.016100) 53 Ru ( 0.000000, 0.000000, -0.813875) 54 Ru ( 0.000000, 0.000000, -0.153683) 55 Ru ( 0.000000, 0.000000, 0.553483) 56 Ru ( 0.000000, 0.000000, -0.081772) 57 Ru ( 0.000000, 0.000000, 0.042965) 58 Ru ( 0.000000, 0.000000, 0.080532) 59 Ru ( 0.000000, 0.000000, 0.072528) 60 Ru ( 0.000000, 0.000000, 0.007702) 61 Ru ( 0.000000, 0.000000, 0.081278) 62 Ru ( 0.000000, 0.000000, -0.128906) 63 Ru ( 0.000000, 0.000000, 0.553501) 64 Ru ( 0.000000, 0.000000, -0.102485) 65 Ru ( 0.000000, 0.000000, 0.046839) 66 Ru ( 0.000000, 0.000000, -0.112872) 67 Ru ( 0.000000, 0.000000, 0.089956) 68 Ru ( 0.000000, 0.000000, -0.103719) 69 O ( 0.000000, 0.000000, -0.074027) 70 O ( 0.000000, 0.000000, 0.000353) 71 O ( 0.000000, 0.000000, -0.024787) 72 O ( 0.000000, 0.000000, -0.009530) 73 Ni ( 0.000000, 0.000000, 0.743963) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.303893 Potential: -559.675332 External: +0.000000 XC: -385.903849 Entropy (-ST): -1.693332 Local: +23.566597 -------------------------- Free energy: -525.402023 Extrapolated: -524.555357 Dipole-layer corrected work functions: 5.654526, 6.656488 eV Spin contamination: 2.671979 electrons Fermi level: -6.15551 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29564 0.26746 -6.23610 0.23042 0 341 -6.18590 0.19180 -6.12259 0.13948 0 342 -6.13020 0.14569 -6.10975 0.12918 0 343 -6.12941 0.14504 -6.05353 0.08836 1 340 -6.26846 0.25192 -6.19212 0.19684 1 341 -6.21797 0.21709 -6.15458 0.16590 1 342 -6.17287 0.18110 -6.11255 0.13141 1 343 -6.11084 0.13005 -6.04007 0.07989 No gap Forces in eV/Ang: 0 O 0.00064 -0.01409 -0.35551 1 O -0.00009 0.01138 0.44801 2 O -0.46659 0.00194 -0.66633 3 O 0.46611 0.00194 -0.66645 4 O -0.00713 0.01871 -0.03796 5 O 0.00878 0.07522 0.18070 6 O -0.04465 0.00052 -0.02534 7 O 0.04627 0.00052 -0.02175 8 O -0.02493 0.01765 0.00799 9 O -0.00552 -0.00625 -0.00458 10 O -0.00465 0.00980 0.04700 11 O -0.00169 0.00078 0.03130 12 O -0.00165 0.00811 -0.04252 13 O -0.01473 0.00541 0.02187 14 O 0.00044 0.03118 -0.31335 15 O -0.00006 -0.00728 0.45109 16 O -0.47481 -0.00330 -0.66656 17 O 0.47443 -0.00331 -0.66675 18 O -0.00500 -0.00650 -0.00271 19 O 0.01138 0.00807 0.05133 20 O -0.03901 0.00402 -0.05616 21 O 0.04098 0.00629 -0.04937 22 O -0.00090 -0.02600 -0.01579 23 O -0.00761 -0.00473 -0.01487 24 O -0.01270 0.00356 0.01673 25 O 0.00861 0.01176 0.01483 26 O -0.00218 0.00273 -0.01458 27 O -0.03728 -0.01273 0.02560 28 O 0.02735 -0.01558 0.02799 29 O 0.00072 -0.01980 -0.35373 30 O -0.00181 0.00264 0.43901 31 O -0.46952 0.00229 -0.66928 32 O 0.46907 0.00237 -0.66960 33 O -0.00848 -0.00439 0.00314 34 O 0.00848 -0.05457 0.46563 35 O -0.03269 0.00499 -0.04956 36 O 0.03472 0.00279 -0.04258 37 O -0.00218 0.00381 -0.01534 38 O -0.00973 0.01305 -0.00638 39 O -0.00489 -0.02520 0.00388 40 O -0.00399 -0.03289 0.00351 41 O -0.00402 -0.02101 0.00469 42 O 0.01379 -0.01986 0.00287 43 O -0.00025 -0.00563 1.48613 44 O -0.00028 0.00164 1.49043 45 O -0.00011 0.00339 1.48255 46 Ru 0.00033 -0.00226 1.64431 47 Ru 0.00097 -0.00578 -2.42078 48 Ru 0.00141 -0.02429 0.51715 49 Ru -0.00614 -0.04027 -0.45035 50 Ru -0.00871 -0.01300 0.00899 51 Ru -0.00553 0.00947 0.01709 52 Ru -0.00498 -0.02293 0.00205 53 Ru -0.01128 -0.03763 0.01242 54 Ru 0.00051 0.00055 1.63631 55 Ru 0.00117 0.00377 -2.43059 56 Ru 0.00045 0.01670 0.49788 57 Ru -0.00606 0.10619 -0.31514 58 Ru -0.00588 0.00532 0.00467 59 Ru -0.00304 0.00412 0.01141 60 Ru -0.00750 0.00284 0.02041 61 Ru -0.00441 0.04497 0.06299 62 Ru 0.00033 0.00068 1.66322 63 Ru 0.00126 -0.00151 -2.42717 64 Ru 0.00741 0.00385 0.50491 65 Ru -0.00574 -0.05028 -0.37642 66 Ru -0.00062 0.00196 0.02990 67 Ru -0.00483 0.00521 0.00006 68 Ru 0.00162 -0.01168 -0.00551 69 O 0.00694 -0.00266 -0.00104 70 O -0.01110 -0.00147 0.01011 71 O 0.01754 -0.00257 0.00615 72 O 0.00163 -0.00507 0.02986 73 Ni 0.00273 -0.01179 -0.02564 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru ORu O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199044 -0.001879 20.186355 ( 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 -0.011106 0.083095 23.276090 ( 0.0000, 0.0000, 0.0000) 9 O 3.197784 0.001960 22.711368 ( 0.0000, 0.0000, 0.0000) 10 O 1.254358 1.576346 21.383177 ( 0.0000, 0.0000, 0.0000) 11 O 5.144722 1.578192 21.381012 ( 0.0000, 0.0000, 0.0000) 12 O -0.012855 0.021891 25.812638 ( 0.0000, 0.0000, 0.0000) 13 O 4.409392 1.523629 24.626965 ( 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 3.199023 3.120157 20.179276 ( 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 -0.006282 3.082310 23.332705 ( 0.0000, 0.0000, 0.0000) 23 O 3.198038 3.110336 22.726615 ( 0.0000, 0.0000, 0.0000) 24 O 1.245252 4.681677 21.417343 ( 0.0000, 0.0000, 0.0000) 25 O 5.153988 4.680078 21.414298 ( 0.0000, 0.0000, 0.0000) 26 O -0.010542 3.045192 25.722302 ( 0.0000, 0.0000, 0.0000) 27 O 4.433463 4.655894 24.679226 ( 0.0000, 0.0000, 0.0000) 28 O 1.940392 4.655199 24.677516 ( 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 3.201624 6.220432 20.177742 ( 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 -0.009600 6.159239 23.416149 ( 0.0000, 0.0000, 0.0000) 38 O 3.197296 6.199825 22.747903 ( 0.0000, 0.0000, 0.0000) 39 O 1.249167 7.780228 21.423619 ( 0.0000, 0.0000, 0.0000) 40 O 5.148356 7.780166 21.421441 ( 0.0000, 0.0000, 0.0000) 41 O 4.432634 7.768592 24.654637 ( 0.0000, 0.0000, 0.0000) 42 O 1.937060 7.770399 24.648888 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001095 0.016870 21.398516 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200252 1.556556 21.458710 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187836 -0.020680 24.887115 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008985 1.449886 24.666903 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001907 3.133897 21.387927 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200369 4.669361 21.464455 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188965 3.107035 24.853526 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.011109 4.576337 24.583419 ( 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 0.000989 6.238802 21.443655 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199890 7.770665 21.468788 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.184812 6.254499 24.852962 ( 0.0000, 0.0000, 0.0000) 69 O 3.183629 6.170632 26.556228 ( 0.0000, 0.0000, 0.0000) 70 O 3.191101 3.062417 26.552614 ( 0.0000, 0.0000, 0.0000) 71 O 3.187464 0.027303 26.577349 ( 0.0000, 0.0000, 0.0000) 72 O 1.971184 1.525717 24.623032 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.011580 7.791128 24.565367 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:07:16 -4.03 +inf -524.564202 2 1 +1.3075 iter: 2 04:08:17 -3.30 -2.98 -526.238996 3 1 +1.1203 iter: 3 04:09:18 -3.21 -2.01 -524.519903 3 1 +1.1595 iter: 4 04:10:19 -3.96 -3.22 -524.548136 3 1 +1.2339 iter: 5 04:11:21 -4.20 -3.59 -524.550828 3 1 +1.2595 iter: 6 04:12:22 -4.53 -3.87 -524.555113 3 1 +1.2770 iter: 7 04:13:23 -5.00 -4.00 -524.555433 2 1 +1.2771 iter: 8 04:14:25 -5.46 -4.26 -524.555511 2 1 +1.2762 iter: 9 04:15:26 -5.98 -4.32 -524.555851 2 1 +1.2760 iter: 10 04:16:27 -6.36 -4.40 -524.555938 2 1 +1.2750 iter: 11 04:17:28 -6.59 -4.52 -524.555158 2 1 +1.2742 iter: 12 04:18:29 -6.81 -4.27 -524.556278 2 1 +1.2726 iter: 13 04:19:31 -7.11 -4.45 -524.555670 2 1 +1.2725 iter: 14 04:20:31 -7.48 -4.59 -524.555726 2 1 +1.2712 Converged after 14 iterations. Dipole moment: (-52.674110, -58.300735, -0.329505) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.275278) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000253) 1 O ( 0.000000, 0.000000, 0.023520) 2 O ( 0.000000, 0.000000, -0.010375) 3 O ( 0.000000, 0.000000, -0.010399) 4 O ( 0.000000, 0.000000, -0.003944) 5 O ( 0.000000, 0.000000, 0.001339) 6 O ( 0.000000, 0.000000, -0.001191) 7 O ( 0.000000, 0.000000, -0.001161) 8 O ( 0.000000, 0.000000, 0.062686) 9 O ( 0.000000, 0.000000, 0.006130) 10 O ( 0.000000, 0.000000, 0.000909) 11 O ( 0.000000, 0.000000, 0.001148) 12 O ( 0.000000, 0.000000, -0.234241) 13 O ( 0.000000, 0.000000, -0.009547) 14 O ( 0.000000, 0.000000, 0.000227) 15 O ( 0.000000, 0.000000, 0.024026) 16 O ( 0.000000, 0.000000, -0.009283) 17 O ( 0.000000, 0.000000, -0.009294) 18 O ( 0.000000, 0.000000, -0.003173) 19 O ( 0.000000, 0.000000, -0.005412) 20 O ( 0.000000, 0.000000, -0.001527) 21 O ( 0.000000, 0.000000, -0.001506) 22 O ( 0.000000, 0.000000, 0.022503) 23 O ( 0.000000, 0.000000, 0.006523) 24 O ( 0.000000, 0.000000, 0.000800) 25 O ( 0.000000, 0.000000, 0.001058) 26 O ( 0.000000, 0.000000, -0.061400) 27 O ( 0.000000, 0.000000, 0.000555) 28 O ( 0.000000, 0.000000, 0.000663) 29 O ( 0.000000, 0.000000, 0.003177) 30 O ( 0.000000, 0.000000, 0.023445) 31 O ( 0.000000, 0.000000, -0.009507) 32 O ( 0.000000, 0.000000, -0.009524) 33 O ( 0.000000, 0.000000, -0.002196) 34 O ( 0.000000, 0.000000, -0.001389) 35 O ( 0.000000, 0.000000, -0.001475) 36 O ( 0.000000, 0.000000, -0.001457) 37 O ( 0.000000, 0.000000, 0.005524) 38 O ( 0.000000, 0.000000, 0.014008) 39 O ( 0.000000, 0.000000, -0.003319) 40 O ( 0.000000, 0.000000, -0.003107) 41 O ( 0.000000, 0.000000, 0.016423) 42 O ( 0.000000, 0.000000, 0.016433) 43 O ( 0.000000, 0.000000, 0.132557) 44 O ( 0.000000, 0.000000, 0.130870) 45 O ( 0.000000, 0.000000, 0.134412) 46 Ru ( 0.000000, 0.000000, -0.155113) 47 Ru ( 0.000000, 0.000000, 0.535680) 48 Ru ( 0.000000, 0.000000, -0.082050) 49 Ru ( 0.000000, 0.000000, 0.005069) 50 Ru ( 0.000000, 0.000000, 0.035907) 51 Ru ( 0.000000, 0.000000, -0.000638) 52 Ru ( 0.000000, 0.000000, -0.017844) 53 Ru ( 0.000000, 0.000000, -0.811962) 54 Ru ( 0.000000, 0.000000, -0.152347) 55 Ru ( 0.000000, 0.000000, 0.550224) 56 Ru ( 0.000000, 0.000000, -0.081544) 57 Ru ( 0.000000, 0.000000, 0.043004) 58 Ru ( 0.000000, 0.000000, 0.081069) 59 Ru ( 0.000000, 0.000000, 0.075037) 60 Ru ( 0.000000, 0.000000, 0.005743) 61 Ru ( 0.000000, 0.000000, 0.081731) 62 Ru ( 0.000000, 0.000000, -0.127230) 63 Ru ( 0.000000, 0.000000, 0.549612) 64 Ru ( 0.000000, 0.000000, -0.102891) 65 Ru ( 0.000000, 0.000000, 0.046906) 66 Ru ( 0.000000, 0.000000, -0.112864) 67 Ru ( 0.000000, 0.000000, 0.091541) 68 Ru ( 0.000000, 0.000000, -0.104224) 69 O ( 0.000000, 0.000000, -0.073627) 70 O ( 0.000000, 0.000000, -0.001067) 71 O ( 0.000000, 0.000000, -0.025659) 72 O ( 0.000000, 0.000000, -0.009335) 73 Ni ( 0.000000, 0.000000, 0.735410) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +398.128971 Potential: -559.528164 External: +0.000000 XC: -385.874777 Entropy (-ST): -1.693910 Local: +23.565200 -------------------------- Free energy: -525.402680 Extrapolated: -524.555726 Dipole-layer corrected work functions: 5.654700, 6.654391 eV Spin contamination: 2.668056 electrons Fermi level: -6.15455 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29549 0.26789 -6.23558 0.23073 0 341 -6.18505 0.19189 -6.12119 0.13913 0 342 -6.12843 0.14503 -6.10892 0.12929 0 343 -6.12788 0.14458 -6.05289 0.08856 1 340 -6.26745 0.25189 -6.19139 0.19703 1 341 -6.21673 0.21688 -6.15368 0.16594 1 342 -6.17199 0.18117 -6.11184 0.13161 1 343 -6.10889 0.12927 -6.03966 0.08023 No gap Forces in eV/Ang: 0 O 0.00058 -0.01460 -0.35636 1 O 0.00011 0.01157 0.44755 2 O -0.46637 0.00191 -0.66598 3 O 0.46590 0.00191 -0.66606 4 O -0.00405 0.01429 -0.02122 5 O 0.00888 0.07559 0.18042 6 O -0.04434 0.00112 -0.02588 7 O 0.04588 0.00115 -0.02264 8 O -0.02111 0.02110 -0.01016 9 O -0.00523 -0.00821 -0.00417 10 O 0.00289 0.00481 0.03526 11 O -0.01281 -0.00126 0.02014 12 O -0.00254 -0.00428 -0.02222 13 O -0.01064 0.00768 0.02327 14 O 0.00041 0.03113 -0.31393 15 O 0.00005 -0.00749 0.45084 16 O -0.47467 -0.00327 -0.66619 17 O 0.47432 -0.00327 -0.66634 18 O -0.00383 -0.00474 0.00157 19 O 0.01083 0.00596 0.05324 20 O -0.03937 0.00426 -0.05539 21 O 0.04120 0.00650 -0.04920 22 O -0.00251 -0.00100 0.01490 23 O -0.00636 -0.00161 -0.01272 24 O -0.00537 0.00023 0.01463 25 O -0.00059 0.00568 0.01242 26 O -0.00275 -0.00099 -0.01048 27 O -0.02767 -0.01411 0.02572 28 O 0.01587 -0.01391 0.02863 29 O 0.00064 -0.01930 -0.35438 30 O -0.00170 0.00264 0.43905 31 O -0.46932 0.00227 -0.66891 32 O 0.46889 0.00235 -0.66918 33 O -0.00923 -0.00568 -0.00271 34 O 0.00842 -0.05405 0.46861 35 O -0.03316 0.00454 -0.04917 36 O 0.03506 0.00230 -0.04284 37 O -0.00323 0.01033 -0.00644 38 O -0.00761 0.01166 -0.00777 39 O -0.00803 -0.01953 0.00518 40 O 0.00101 -0.02589 0.00357 41 O -0.00394 -0.01838 0.00408 42 O 0.01161 -0.01499 0.00377 43 O -0.00024 -0.00578 1.48494 44 O -0.00025 0.00192 1.48913 45 O -0.00009 0.00316 1.48115 46 Ru 0.00033 -0.00238 1.64519 47 Ru 0.00090 -0.00604 -2.42169 48 Ru 0.00029 -0.02423 0.50992 49 Ru -0.00583 -0.03843 -0.45153 50 Ru -0.00624 -0.00959 0.02941 51 Ru -0.00506 -0.00236 0.01301 52 Ru -0.00175 -0.02050 0.00440 53 Ru -0.01030 -0.02678 -0.01711 54 Ru 0.00051 0.00059 1.63693 55 Ru 0.00104 0.00397 -2.43126 56 Ru -0.00010 0.01771 0.49721 57 Ru -0.00576 0.10734 -0.31521 58 Ru -0.00400 0.00714 0.00613 59 Ru -0.00375 0.00162 0.00395 60 Ru -0.00688 -0.00643 0.00577 61 Ru -0.00436 0.01629 0.02737 62 Ru 0.00032 0.00079 1.66396 63 Ru 0.00116 -0.00144 -2.42783 64 Ru 0.00691 0.00374 0.50533 65 Ru -0.00536 -0.05325 -0.37799 66 Ru -0.00089 -0.00442 0.01005 67 Ru -0.00562 0.01348 -0.00680 68 Ru 0.00207 -0.01025 -0.00555 69 O 0.00649 -0.00135 0.00320 70 O -0.01204 -0.00067 0.01206 71 O 0.01862 -0.00501 0.00422 72 O -0.00388 -0.00235 0.02786 73 Ni 0.00371 -0.01375 -0.01875 Writing to Ni-A1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 84.489 84.488 0.2% | Symmetrize density: 0.001 0.001 0.0% | Forces: 223.804 223.804 0.6% | Hamiltonian: 9.866 0.009 0.0% | Atomic: 0.008 0.008 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.009 0.009 0.0% | Communicate: 4.867 4.867 0.0% | Hartree integrate/restrict: 0.086 0.086 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.333 0.882 0.0% | Communicate bwd 0: 0.283 0.283 0.0% | Communicate bwd 1: 0.276 0.276 0.0% | Communicate fwd 0: 0.249 0.249 0.0% | Communicate fwd 1: 0.286 0.286 0.0% | fft: 0.164 0.164 0.0% | fft2: 0.193 0.193 0.0% | XC 3D grid: 2.543 2.543 0.0% | vbar: 0.011 0.011 0.0% | LCAO initialization: 51.643 4.314 0.0% | LCAO eigensolver: 23.577 0.028 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.327 8.327 0.0% | Orbital Layouts: 15.157 15.157 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.065 0.065 0.0% | LCAO to grid: 20.279 20.279 0.1% | Set positions (LCAO WFS): 3.473 2.775 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: 0.390 0.390 0.0% | mktci: 0.302 0.302 0.0% | Redistribute: 0.019 0.019 0.0% | SCF-cycle: 37407.789 25.132 0.1% | Davidson: 36807.932 6056.241 15.7% |-----| Apply hamiltonian: 840.381 840.381 2.2% || Subspace diag: 5621.507 0.376 0.0% | calc_h_matrix: 2050.098 1413.624 3.7% || Apply hamiltonian: 636.474 636.474 1.6% || diagonalize: 319.442 319.442 0.8% | rotate_psi: 3251.592 3251.592 8.4% |--| calc. matrices: 14711.071 10437.618 27.0% |----------| Apply hamiltonian: 4273.453 4273.453 11.1% |---| diagonalize: 3127.677 3127.677 8.1% |--| rotate_psi: 6451.055 6451.055 16.7% |------| Density: 83.525 0.021 0.0% | Atomic density matrices: 12.460 12.460 0.0% | Mix: 4.325 4.325 0.0% | Multipole moments: 0.692 0.692 0.0% | Pseudo density: 66.026 66.004 0.2% | Symmetrize density: 0.022 0.022 0.0% | Hamiltonian: 391.315 0.382 0.0% | Atomic: 0.313 0.308 0.0% | XC Correction: 0.005 0.005 0.0% | Calculate atomic Hamiltonians: 0.366 0.366 0.0% | Communicate: 192.878 192.878 0.5% | Hartree integrate/restrict: 3.481 3.481 0.0% | Poisson: 92.331 35.575 0.1% | Communicate bwd 0: 11.201 11.201 0.0% | Communicate bwd 1: 10.919 10.919 0.0% | Communicate fwd 0: 9.785 9.785 0.0% | Communicate fwd 1: 10.957 10.957 0.0% | fft: 6.383 6.383 0.0% | fft2: 7.511 7.511 0.0% | XC 3D grid: 101.099 101.099 0.3% | vbar: 0.464 0.464 0.0% | Orthonormalize: 99.886 0.014 0.0% | calc_s_matrix: 17.340 17.340 0.0% | inverse-cholesky: 42.716 42.716 0.1% | projections: 0.003 0.003 0.0% | rotate_psi_s: 39.813 39.813 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 820.195 820.195 2.1% || ------------------------------------------------------------------- Total: 38597.807 100.0% Memory usage: 523.02 MiB Date: Tue Jun 14 04:20:49 2022