___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node252.cluster Date: Mon Jun 13 17:35:56 2022 Arch: x86_64 Pid: 57830 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: -2980385.895928 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: 103.84 MiB Calculator: 233.98 MiB Density: 6.68 MiB Arrays: 2.10 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 225.47 MiB Arrays psit_nG: 147.66 MiB Eigensolver: 76.73 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1357 Number of bands in calculation: 420 Bands to converge: occupied states only Number of valence electrons: 690 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 420 bands from LCAO basis set O ONi 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 -0.005199 6.207325 25.764000 ( 0.0000, 0.0000, 0.0000) 42 O 4.406832 7.771004 24.653772 ( 0.0000, 0.0000, 0.0000) 43 O 1.966327 7.768933 24.639060 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005364 -0.003187 21.416134 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203981 1.551902 21.456466 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.184824 0.000398 24.837936 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012522 1.570441 24.674308 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005439 3.107532 21.409094 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204572 4.664234 21.455939 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185302 3.105439 24.835075 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.011924 4.640119 24.676949 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004984 6.216877 21.416657 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204687 7.769861 21.457313 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.186220 6.213233 24.842379 ( 0.0000, 0.0000, 0.0000) 70 O 3.189293 6.184752 26.541873 ( 0.0000, 0.0000, 0.0000) 71 O 3.185107 3.084197 26.532773 ( 0.0000, 0.0000, 0.0000) 72 O 3.186080 0.037111 26.536906 ( 0.0000, 0.0000, 0.0000) 73 O 1.959641 1.555532 24.610564 ( 0.0000, 0.0000, 0.0000) 74 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 17:38:01 +0.44 +inf -653.009475 3 1 +0.0356 iter: 2 17:39:04 +0.97 -1.08 -1344.503765 37 1 +0.0906 iter: 3 17:40:07 -0.09 -0.80 -594.634475 36 1 +0.0753 iter: 4 17:41:10 -0.16 -1.18 -600.865159 38 1 -0.0853 iter: 5 17:42:13 -0.88 -1.20 -545.345693 36 1 +1.3040 iter: 6 17:43:16 -0.86 -1.37 -589.264513 4 1 +2.3884 iter: 7 17:44:18 -1.28 -1.21 -553.027930 37 1 +1.8674 iter: 8 17:45:21 -1.21 -1.36 -560.265902 36 1 +1.6287 iter: 9 17:46:25 -1.29 -1.32 -546.675123 35 1 +1.1414 iter: 10 17:47:27 -1.46 -1.40 -541.450924 37 1 +1.1029 iter: 11 17:48:29 -1.36 -1.46 -532.534072 3 1 +0.8152 iter: 12 17:49:32 -2.09 -1.58 -535.952041 3 1 +0.7010 iter: 13 17:50:35 -2.25 -1.53 -531.815198 3 1 +1.0615 iter: 14 17:51:38 -2.11 -1.62 -532.285454 4 1 +1.1735 iter: 15 17:52:41 -2.18 -1.63 -534.003563 3 1 +0.9059 iter: 16 17:53:44 -2.01 -1.62 -531.270706 3 1 +1.0721 iter: 17 17:54:46 -2.04 -1.95 -532.230989 36 1 +0.9147 iter: 18 17:55:49 -2.23 -1.88 -533.621070 4 1 +1.1224 iter: 19 17:56:52 -2.65 -1.76 -530.249076 4 1 +0.8795 iter: 20 17:57:55 -2.96 -2.27 -530.441132 3 1 +0.8877 iter: 21 17:58:58 -3.16 -2.19 -530.091425 3 1 +0.7682 iter: 22 18:00:01 -3.40 -2.42 -530.167743 3 1 +0.6949 iter: 23 18:01:04 -3.25 -2.31 -530.892651 3 1 +0.6637 iter: 24 18:02:06 -3.32 -2.06 -530.053113 3 1 +0.6237 iter: 25 18:03:10 -3.66 -2.45 -530.041264 3 1 +0.6460 iter: 26 18:04:12 -4.15 -2.50 -530.008102 3 1 +0.6284 iter: 27 18:05:15 -3.72 -2.55 -529.985777 2 1 +0.5889 iter: 28 18:06:18 -3.52 -2.64 -530.096312 3 1 +0.6106 iter: 29 18:07:21 -4.17 -2.53 -530.053273 3 1 +0.6113 iter: 30 18:08:19 -4.32 -2.58 -530.011951 3 1 +0.5949 iter: 31 18:09:20 -4.24 -2.75 -529.989167 3 1 +0.5284 iter: 32 18:10:20 -4.08 -2.87 -530.019195 3 1 +0.4587 iter: 33 18:11:21 -4.32 -2.89 -530.009945 3 1 +0.4015 iter: 34 18:12:22 -4.61 -3.05 -530.005490 3 1 +0.3523 iter: 35 18:13:24 -4.73 -3.16 -530.023910 3 1 +0.2859 iter: 36 18:14:25 -4.89 -2.98 -530.014045 3 1 +0.2608 iter: 37 18:15:25 -4.92 -3.22 -530.010687 3 1 +0.2021 iter: 38 18:16:26 -5.02 -3.40 -530.014754 3 1 +0.1522 iter: 39 18:17:27 -4.95 -3.27 -530.020955 3 1 +0.0598 iter: 40 18:18:28 -5.08 -3.53 -530.020062 2 1 +0.0010 iter: 41 18:19:29 -5.39 -3.61 -530.021605 2 1 -0.0416 iter: 42 18:20:30 -5.56 -3.64 -530.023899 3 1 -0.0799 iter: 43 18:21:31 -5.75 -3.73 -530.025167 2 1 -0.1173 iter: 44 18:22:32 -5.64 -3.83 -530.029552 2 1 -0.1868 iter: 45 18:23:33 -5.35 -3.77 -530.035643 2 1 -0.2777 iter: 46 18:24:33 -5.40 -4.12 -530.037036 2 1 -0.3272 iter: 47 18:25:34 -5.49 -4.14 -530.038261 2 1 -0.3685 iter: 48 18:26:35 -5.66 -4.19 -530.039585 2 1 -0.4031 iter: 49 18:27:36 -5.78 -4.23 -530.041472 2 1 -0.4393 iter: 50 18:28:37 -5.91 -4.24 -530.042139 2 1 -0.4625 iter: 51 18:29:38 -5.96 -4.23 -530.044316 2 1 -0.4992 iter: 52 18:30:39 -5.83 -4.13 -530.047316 2 1 -0.5471 iter: 53 18:31:40 -5.93 -4.16 -530.045497 2 1 -0.5430 iter: 54 18:32:41 -6.28 -4.12 -530.043928 2 1 -0.5328 iter: 55 18:33:42 -5.91 -4.14 -530.050739 2 1 -0.5972 iter: 56 18:34:44 -5.23 -4.18 -530.062067 2 1 -0.7342 iter: 57 18:35:44 -5.17 -4.07 -530.062972 2 1 -0.7813 iter: 58 18:36:45 -5.15 -4.00 -530.069884 2 1 -0.8721 iter: 59 18:37:46 -5.08 -4.13 -530.075545 2 1 -0.9511 iter: 60 18:38:47 -5.13 -4.09 -530.081349 2 1 -1.0291 iter: 61 18:39:48 -5.25 -4.03 -530.083628 2 1 -1.0734 iter: 62 18:40:49 -5.48 -3.99 -530.076786 2 1 -1.0403 iter: 63 18:41:50 -5.43 -3.99 -530.066667 2 1 -0.9576 iter: 64 18:42:51 -5.63 -3.98 -530.075198 2 1 -0.9965 iter: 65 18:43:52 -5.04 -4.02 -530.093528 2 1 -1.1569 iter: 66 18:44:53 -4.48 -3.72 -530.117415 3 1 -1.4111 iter: 67 18:45:54 -4.59 -3.82 -530.106019 2 1 -1.3571 iter: 68 18:46:54 -4.41 -3.58 -530.071229 3 1 -1.1066 iter: 69 18:47:55 -4.74 -3.31 -530.087606 3 1 -1.1509 iter: 70 18:48:57 -4.80 -3.66 -530.107728 3 1 -1.3069 iter: 71 18:49:58 -5.08 -3.54 -530.109462 2 1 -1.3511 iter: 72 18:50:59 -4.88 -3.49 -530.122135 2 1 -1.4812 iter: 73 18:52:00 -5.07 -3.69 -530.112223 2 1 -1.4304 iter: 74 18:53:01 -5.41 -3.62 -530.120333 2 1 -1.4862 iter: 75 18:54:03 -5.36 -3.64 -530.126819 2 1 -1.5406 iter: 76 18:55:04 -5.17 -3.61 -530.130329 3 1 -1.5876 iter: 77 18:56:05 -4.36 -3.45 -530.076589 3 1 -1.2786 iter: 78 18:57:06 -4.12 -3.51 -530.036568 2 1 -0.9137 iter: 79 18:58:07 -4.17 -3.62 -530.043535 2 1 -0.7708 iter: 80 18:59:08 -4.46 -3.79 -530.060399 3 1 -0.8375 iter: 81 19:00:08 -5.12 -3.68 -530.061462 3 1 -0.8346 iter: 82 19:01:09 -5.27 -3.82 -530.071186 2 1 -0.9202 iter: 83 19:02:11 -5.32 -4.26 -530.075989 2 1 -0.9833 iter: 84 19:03:12 -5.68 -4.27 -530.075742 2 1 -1.0021 iter: 85 19:04:13 -5.18 -4.22 -530.091078 2 1 -1.1358 iter: 86 19:05:14 -4.72 -4.15 -530.107681 2 1 -1.3031 iter: 87 19:06:14 -4.54 -4.01 -530.119812 2 1 -1.4346 iter: 88 19:07:15 -4.79 -3.89 -530.121751 2 1 -1.4810 iter: 89 19:08:16 -4.61 -3.89 -530.086020 2 1 -1.2798 iter: 90 19:09:17 -4.64 -3.79 -530.116313 2 1 -1.4209 iter: 91 19:10:19 -4.24 -3.94 -530.151385 3 1 -1.7413 iter: 92 19:11:20 -3.90 -3.54 -530.173642 2 1 -2.0151 iter: 93 19:12:21 -3.89 -3.56 -530.128836 3 1 -1.6917 iter: 94 19:13:22 -4.03 -3.37 -530.113881 2 1 -1.5278 iter: 95 19:14:23 -4.18 -3.35 -530.078039 2 1 -1.2762 iter: 96 19:15:24 -3.68 -3.40 -529.946763 3 1 -0.4601 iter: 97 19:16:25 -3.65 -3.25 -530.009488 2 1 -0.2932 iter: 98 19:17:26 -3.60 -3.68 -529.961496 3 1 +0.3112 iter: 99 19:18:27 -3.66 -3.61 -529.983712 2 1 +0.6654 iter: 100 19:19:28 -3.86 -3.60 -530.005205 2 1 +0.6455 iter: 101 19:20:29 -3.97 -3.61 -530.018252 3 1 +0.1633 iter: 102 19:21:29 -4.37 -3.65 -530.024890 2 1 +0.0465 iter: 103 19:22:30 -4.37 -3.61 -530.032774 3 1 -0.1655 iter: 104 19:23:31 -4.37 -3.97 -530.047213 2 1 -0.4522 iter: 105 19:24:31 -4.31 -4.11 -530.056610 2 1 -0.6276 iter: 106 19:25:32 -4.36 -3.94 -530.064694 2 1 -0.7669 iter: 107 19:26:32 -4.55 -3.87 -530.072298 2 1 -0.8866 iter: 108 19:27:33 -4.82 -3.99 -530.067837 2 1 -0.8848 iter: 109 19:28:34 -5.20 -3.81 -530.064324 2 1 -0.8640 iter: 110 19:29:34 -5.34 -3.78 -530.074969 2 1 -0.9569 iter: 111 19:30:35 -4.78 -3.99 -530.047104 2 1 -0.7595 iter: 112 19:31:35 -4.78 -3.65 -530.071567 2 1 -0.8913 iter: 113 19:32:36 -4.18 -3.68 -530.109305 2 1 -1.3259 iter: 114 19:33:37 -3.93 -4.01 -530.135593 2 1 -1.6053 iter: 115 19:34:38 -4.00 -3.75 -530.152460 2 1 -1.7710 iter: 116 19:35:39 -4.23 -3.67 -530.161040 2 1 -1.8627 iter: 117 19:36:40 -4.00 -3.59 -530.094185 3 1 -1.4853 iter: 118 19:37:41 -4.26 -3.55 -530.095013 2 1 -1.3677 iter: 119 19:38:42 -4.71 -3.57 -530.110682 3 1 -1.4078 iter: 120 19:39:43 -4.29 -3.62 -530.142427 3 1 -1.6834 iter: 121 19:40:44 -4.57 -3.49 -530.133194 2 1 -1.6381 iter: 122 19:41:45 -5.31 -3.65 -530.131003 2 1 -1.6198 iter: 123 19:42:45 -3.89 -3.65 -530.026413 3 1 -1.0386 iter: 124 19:43:46 -3.95 -3.28 -530.019468 2 1 -0.6814 iter: 125 19:44:47 -4.01 -3.33 -530.071578 3 1 -0.8510 iter: 126 19:45:48 -4.32 -3.50 -530.088153 3 1 -1.0608 iter: 127 19:46:48 -4.20 -3.67 -530.121398 2 1 -1.4247 iter: 128 19:47:49 -3.89 -3.80 -530.145519 3 1 -1.6950 iter: 129 19:48:50 -4.21 -3.51 -530.137384 2 1 -1.6369 iter: 130 19:49:50 -4.78 -3.69 -530.132973 2 1 -1.6083 iter: 131 19:50:51 -5.16 -3.73 -530.143999 2 1 -1.6858 iter: 132 19:51:52 -5.11 -3.67 -530.150548 2 1 -1.7520 iter: 133 19:52:53 -5.23 -3.67 -530.141163 3 1 -1.6751 iter: 134 19:53:54 -3.94 -3.68 -530.039198 2 1 -1.1310 iter: 135 19:54:55 -4.13 -3.81 -530.078096 3 1 -1.0950 iter: 136 19:55:55 -3.75 -3.56 -529.959769 3 1 -0.3549 iter: 137 19:56:56 -3.77 -3.52 -530.035639 3 1 -0.4593 iter: 138 19:57:56 -3.78 -3.51 -530.086668 2 1 -1.0517 iter: 139 19:58:57 -4.20 -3.86 -530.083429 2 1 -1.0374 iter: 140 19:59:58 -4.25 -3.87 -530.112802 2 1 -1.3261 iter: 141 20:00:59 -4.37 -4.00 -530.119589 2 1 -1.4217 iter: 142 20:01:59 -4.64 -3.84 -530.117287 2 1 -1.4356 iter: 143 20:03:00 -4.88 -3.85 -530.125455 2 1 -1.5033 iter: 144 20:04:01 -5.05 -3.82 -530.133496 2 1 -1.5812 iter: 145 20:05:02 -5.15 -3.76 -530.136609 2 1 -1.6210 iter: 146 20:06:03 -4.79 -3.72 -530.106755 2 1 -1.4426 iter: 147 20:07:04 -5.14 -3.76 -530.119122 2 1 -1.4775 iter: 148 20:08:05 -6.09 -3.84 -530.120865 2 1 -1.4896 iter: 149 20:09:06 -5.07 -3.76 -530.100109 3 1 -1.3490 iter: 150 20:10:07 -4.41 -3.59 -530.147395 3 1 -1.6525 iter: 151 20:11:08 -3.59 -3.30 -530.165692 3 1 -2.2660 iter: 152 20:12:08 -3.31 -3.43 -530.076897 3 1 -1.5175 iter: 153 20:13:09 -3.77 -3.24 -530.171103 2 1 -1.8771 iter: 154 20:14:10 -4.91 -3.22 -530.151533 3 1 -1.8210 iter: 155 20:15:11 -5.26 -3.64 -530.152548 3 1 -1.7912 iter: 156 20:16:12 -3.94 -3.39 -530.060797 3 1 -1.2755 iter: 157 20:17:12 -3.65 -3.26 -530.155522 2 1 -1.8776 iter: 158 20:18:13 -4.09 -3.81 -530.165773 3 1 -1.9503 iter: 159 20:19:14 -4.03 -3.79 -530.174106 2 1 -2.1270 iter: 160 20:20:15 -4.14 -3.43 -530.177999 2 1 -2.2487 iter: 161 20:21:15 -4.11 -3.37 -530.163034 2 1 -1.9745 iter: 162 20:22:16 -4.86 -3.54 -530.169930 2 1 -1.9977 iter: 163 20:23:17 -4.94 -3.58 -530.162787 3 1 -1.9435 iter: 164 20:24:17 -4.37 -3.51 -530.143943 3 1 -1.7654 iter: 165 20:25:18 -4.25 -3.19 -530.125166 2 1 -1.6530 iter: 166 20:26:19 -3.53 -3.22 -530.166824 3 1 -2.2585 iter: 167 20:27:19 -3.37 -3.43 -530.137859 3 1 -2.5629 iter: 168 20:28:20 -3.91 -3.71 -530.170539 2 1 -2.5366 iter: 169 20:29:20 -4.24 -3.63 -530.161066 3 1 -2.4729 iter: 170 20:30:21 -4.15 -3.32 -530.184473 3 1 -2.2720 iter: 171 20:31:21 -4.48 -3.60 -530.182265 2 1 -2.3892 iter: 172 20:32:22 -4.74 -3.79 -530.178313 2 1 -2.4567 iter: 173 20:33:23 -4.37 -3.58 -530.146339 3 1 -2.5293 iter: 174 20:34:24 -4.43 -3.79 -530.141778 2 1 -2.5618 iter: 175 20:35:25 -4.74 -3.74 -530.139145 2 1 -2.5548 iter: 176 20:36:26 -5.28 -3.88 -530.140260 2 1 -2.5223 iter: 177 20:37:27 -5.45 -3.86 -530.148202 3 1 -2.4515 iter: 178 20:38:28 -5.54 -3.45 -530.145137 2 1 -2.5018 iter: 179 20:39:29 -6.16 -3.77 -530.148165 2 1 -2.4878 iter: 180 20:40:29 -5.34 -3.87 -530.160897 2 1 -2.4260 iter: 181 20:41:30 -5.01 -4.01 -530.173332 2 1 -2.3630 iter: 182 20:42:31 -5.03 -3.98 -530.175881 2 1 -2.3245 iter: 183 20:43:32 -5.50 -4.07 -530.175944 2 1 -2.3156 iter: 184 20:44:33 -5.62 -4.07 -530.178454 2 1 -2.2734 iter: 185 20:45:34 -5.66 -3.82 -530.181471 2 1 -2.2716 iter: 186 20:46:34 -5.10 -3.86 -530.187911 2 1 -2.1835 iter: 187 20:47:35 -5.07 -3.86 -530.187588 2 1 -2.1248 iter: 188 20:48:36 -4.74 -3.87 -530.173342 2 1 -2.2718 iter: 189 20:49:36 -5.27 -3.88 -530.175368 2 1 -2.2808 iter: 190 20:50:37 -5.53 -4.01 -530.181588 2 1 -2.2512 iter: 191 20:51:38 -5.15 -4.06 -530.187922 2 1 -2.1811 iter: 192 20:52:39 -5.31 -4.09 -530.186285 2 1 -2.1528 iter: 193 20:53:39 -4.89 -4.18 -530.189649 2 1 -2.0563 iter: 194 20:54:40 -5.13 -4.48 -530.189267 2 1 -2.0357 iter: 195 20:55:41 -4.85 -4.42 -530.187824 2 1 -1.9406 iter: 196 20:56:42 -5.31 -4.30 -530.187778 2 1 -1.9373 iter: 197 20:57:43 -5.44 -4.61 -530.187415 2 1 -1.9093 iter: 198 20:58:43 -5.61 -4.40 -530.185906 2 1 -1.8769 iter: 199 20:59:44 -6.15 -4.38 -530.186099 2 1 -1.8810 iter: 200 21:00:45 -6.37 -4.54 -530.185815 2 1 -1.8643 iter: 201 21:01:45 -6.52 -4.59 -530.185895 1 1 -1.8556 iter: 202 21:02:46 -6.33 -4.74 -530.185700 2 1 -1.8248 iter: 203 21:03:47 -6.59 -4.74 -530.186013 2 1 -1.8216 iter: 204 21:04:48 -6.55 -4.55 -530.187051 2 1 -1.8144 iter: 205 21:05:49 -6.23 -4.60 -530.187083 2 1 -1.8279 iter: 206 21:06:50 -6.46 -4.66 -530.188006 2 1 -1.8157 iter: 207 21:07:51 -6.59 -4.82 -530.188399 2 1 -1.8178 iter: 208 21:08:52 -6.79 -4.96 -530.188571 2 1 -1.8193 iter: 209 21:09:53 -7.23 -4.92 -530.188540 2 1 -1.8146 iter: 210 21:10:54 -7.73 -4.74 -530.188610 2 1 -1.8135 Converged after 210 iterations. Dipole moment: (-56.769537, -50.202383, -0.439392) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.808318) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001570) 1 O ( 0.000000, 0.000000, 0.002571) 2 O ( 0.000000, 0.000000, 0.001456) 3 O ( 0.000000, 0.000000, 0.001454) 4 O ( 0.000000, 0.000000, 0.000159) 5 O ( 0.000000, 0.000000, -0.000238) 6 O ( 0.000000, 0.000000, 0.000088) 7 O ( 0.000000, 0.000000, 0.000042) 8 O ( 0.000000, 0.000000, 0.000905) 9 O ( 0.000000, 0.000000, -0.002263) 10 O ( 0.000000, 0.000000, 0.003806) 11 O ( 0.000000, 0.000000, 0.004154) 12 O ( 0.000000, 0.000000, -0.259024) 13 O ( 0.000000, 0.000000, -0.010923) 14 O ( 0.000000, 0.000000, 0.003218) 15 O ( 0.000000, 0.000000, 0.002261) 16 O ( 0.000000, 0.000000, 0.001466) 17 O ( 0.000000, 0.000000, 0.001462) 18 O ( 0.000000, 0.000000, -0.001624) 19 O ( 0.000000, 0.000000, -0.003892) 20 O ( 0.000000, 0.000000, 0.000078) 21 O ( 0.000000, 0.000000, 0.000032) 22 O ( 0.000000, 0.000000, -0.010050) 23 O ( 0.000000, 0.000000, -0.000549) 24 O ( 0.000000, 0.000000, 0.003872) 25 O ( 0.000000, 0.000000, 0.004310) 26 O ( 0.000000, 0.000000, -0.155392) 27 O ( 0.000000, 0.000000, -0.011002) 28 O ( 0.000000, 0.000000, -0.010792) 29 O ( 0.000000, 0.000000, 0.001536) 30 O ( 0.000000, 0.000000, 0.002555) 31 O ( 0.000000, 0.000000, 0.002311) 32 O ( 0.000000, 0.000000, 0.002326) 33 O ( 0.000000, 0.000000, 0.000119) 34 O ( 0.000000, 0.000000, -0.000313) 35 O ( 0.000000, 0.000000, -0.000026) 36 O ( 0.000000, 0.000000, -0.000036) 37 O ( 0.000000, 0.000000, 0.001586) 38 O ( 0.000000, 0.000000, -0.002578) 39 O ( 0.000000, 0.000000, -0.002410) 40 O ( 0.000000, 0.000000, -0.002005) 41 O ( 0.000000, 0.000000, -0.258898) 42 O ( 0.000000, 0.000000, 0.003722) 43 O ( 0.000000, 0.000000, 0.003538) 44 O ( 0.000000, 0.000000, 0.006344) 45 O ( 0.000000, 0.000000, 0.013788) 46 O ( 0.000000, 0.000000, 0.006416) 47 Ru ( 0.000000, 0.000000, 0.032392) 48 Ru ( 0.000000, 0.000000, 0.049645) 49 Ru ( 0.000000, 0.000000, -0.005179) 50 Ru ( 0.000000, 0.000000, -0.031103) 51 Ru ( 0.000000, 0.000000, -0.042460) 52 Ru ( 0.000000, 0.000000, -0.014542) 53 Ru ( 0.000000, 0.000000, 0.067792) 54 Ru ( 0.000000, 0.000000, -0.889104) 55 Ru ( 0.000000, 0.000000, 0.016810) 56 Ru ( 0.000000, 0.000000, 0.050146) 57 Ru ( 0.000000, 0.000000, -0.004043) 58 Ru ( 0.000000, 0.000000, -0.030613) 59 Ru ( 0.000000, 0.000000, 0.222509) 60 Ru ( 0.000000, 0.000000, -0.014294) 61 Ru ( 0.000000, 0.000000, 0.056269) 62 Ru ( 0.000000, 0.000000, -0.886851) 63 Ru ( 0.000000, 0.000000, 0.032276) 64 Ru ( 0.000000, 0.000000, -0.001511) 65 Ru ( 0.000000, 0.000000, -0.005184) 66 Ru ( 0.000000, 0.000000, 0.003380) 67 Ru ( 0.000000, 0.000000, -0.045553) 68 Ru ( 0.000000, 0.000000, 0.059498) 69 Ru ( 0.000000, 0.000000, 0.072077) 70 O ( 0.000000, 0.000000, 0.036517) 71 O ( 0.000000, 0.000000, 0.024229) 72 O ( 0.000000, 0.000000, 0.033343) 73 O ( 0.000000, 0.000000, -0.010789) 74 Ni ( 0.000000, 0.000000, 0.377495) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +389.058999 Potential: -554.966685 External: +0.000000 XC: -387.576276 Entropy (-ST): -1.797936 Local: +24.194320 -------------------------- Free energy: -531.087578 Extrapolated: -530.188610 Dipole-layer corrected work functions: 5.684723, 7.017800 eV Spin contamination: 1.453460 electrons Fermi level: -6.35126 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.38736 0.19642 -6.44467 0.23930 0 344 -6.33144 0.15020 -6.42604 0.22623 0 345 -6.26214 0.09695 -6.40846 0.21307 0 346 -6.24874 0.08800 -6.35365 0.16866 1 343 -6.37706 0.18804 -6.46724 0.25376 1 344 -6.33673 0.15457 -6.41706 0.21960 1 345 -6.32179 0.14229 -6.36482 0.17794 1 346 -6.25987 0.09540 -6.34731 0.16338 No gap Forces in eV/Ang: 0 O 0.00161 0.00827 -0.34458 1 O -0.00135 0.00133 0.49228 2 O -0.45664 0.00073 -0.65846 3 O 0.45576 0.00083 -0.65904 4 O -0.00473 -0.00540 -0.00242 5 O 0.01857 0.15624 0.33476 6 O -0.03138 0.00190 -0.03156 7 O 0.03473 0.00107 -0.01853 8 O -0.00234 0.56452 -0.30106 9 O -0.00371 0.06126 -0.17374 10 O -0.00239 0.03645 -0.03503 11 O -0.00654 0.03830 -0.03485 12 O 0.00282 1.16239 0.42157 13 O -0.02337 0.08121 0.00943 14 O 0.00156 -0.00011 -0.34289 15 O -0.00102 -0.00039 0.48910 16 O -0.45680 -0.00079 -0.65859 17 O 0.45581 -0.00096 -0.65931 18 O -0.00597 0.00356 -0.00501 19 O 0.01805 -0.00795 0.24669 20 O -0.03032 -0.00548 -0.03371 21 O 0.03442 -0.00260 -0.01841 22 O 0.00910 -0.02038 0.04426 23 O -0.00857 -0.00104 -0.03034 24 O 0.00134 -0.04423 -0.02032 25 O -0.01134 -0.04615 -0.02696 26 O -0.01727 -0.02486 -0.06216 27 O -0.00948 -0.08114 0.00821 28 O 0.02861 -0.09805 0.02636 29 O 0.00185 -0.01003 -0.34376 30 O -0.00270 -0.00020 0.49236 31 O -0.45384 -0.00001 -0.66293 32 O 0.45308 0.00004 -0.66383 33 O -0.01666 0.00042 0.00239 34 O 0.01769 -0.16154 0.33194 35 O -0.02924 0.00178 -0.03829 36 O 0.03320 -0.00005 -0.02225 37 O -0.00825 -0.55064 -0.33776 38 O -0.00112 -0.06127 -0.15408 39 O 0.07674 -0.00129 -0.11551 40 O -0.08673 -0.00154 -0.11988 41 O -0.01160 -1.14992 0.46939 42 O -0.14277 -0.01246 -0.20954 43 O 0.14637 -0.00600 -0.21732 44 O -0.00026 0.00229 1.40599 45 O -0.00029 -0.00017 1.40751 46 O -0.00003 -0.00146 1.40678 47 Ru 0.00056 -0.00084 1.64528 48 Ru 0.00207 -0.00488 -2.36518 49 Ru 0.00599 -0.01502 0.39926 50 Ru -0.01157 -0.04604 -0.38500 51 Ru -0.01034 -0.40220 0.74583 52 Ru -0.00608 -0.03074 0.02357 53 Ru 0.02500 -0.86706 0.61723 54 Ru 0.02186 -2.24361 0.19782 55 Ru 0.00071 0.00022 1.63661 56 Ru 0.00241 0.00458 -2.36721 57 Ru 0.00464 -0.00109 0.41520 58 Ru -0.01238 0.04935 -0.38560 59 Ru -0.01144 -0.00145 -0.17803 60 Ru -0.01102 0.02996 0.03586 61 Ru 0.01433 0.00113 0.05628 62 Ru 0.01894 2.24778 0.16644 63 Ru 0.00053 0.00063 1.64520 64 Ru 0.00228 0.00013 -2.36027 65 Ru 0.01110 0.01023 0.38568 66 Ru -0.01278 -0.00091 -0.42866 67 Ru -0.00286 0.38786 0.74470 68 Ru -0.00635 -0.00098 0.12213 69 Ru 0.01049 0.85488 0.61693 70 O 0.00419 -0.12157 -0.25421 71 O -0.00169 0.00621 -0.07844 72 O 0.00164 0.10002 -0.24314 73 O 0.01040 0.09299 -0.00222 74 Ni 0.02514 -0.02107 -1.62233 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi 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 3.203256 -0.001035 20.179034 ( 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 -0.005370 -0.012610 23.359225 ( 0.0000, 0.0000, 0.0000) 9 O 3.200142 -0.001614 22.721502 ( 0.0000, 0.0000, 0.0000) 10 O 1.249523 1.550346 21.416077 ( 0.0000, 0.0000, 0.0000) 11 O 5.155758 1.551299 21.413330 ( 0.0000, 0.0000, 0.0000) 12 O -0.010214 0.021971 25.773548 ( 0.0000, 0.0000, 0.0000) 13 O 4.412185 1.558119 24.616468 ( 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 3.202580 3.107630 20.180944 ( 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 -0.004029 3.108654 23.354060 ( 0.0000, 0.0000, 0.0000) 23 O 3.200049 3.107360 22.716303 ( 0.0000, 0.0000, 0.0000) 24 O 1.250089 4.663932 21.414177 ( 0.0000, 0.0000, 0.0000) 25 O 5.155983 4.662743 21.411620 ( 0.0000, 0.0000, 0.0000) 26 O -0.005690 3.106453 25.822391 ( 0.0000, 0.0000, 0.0000) 27 O 4.412290 4.651224 24.627844 ( 0.0000, 0.0000, 0.0000) 28 O 1.961951 4.652938 24.616278 ( 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 3.205446 6.217073 20.176837 ( 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 -0.007069 6.220079 23.359315 ( 0.0000, 0.0000, 0.0000) 38 O 3.200995 6.215706 22.723291 ( 0.0000, 0.0000, 0.0000) 39 O 1.251473 7.768541 21.411763 ( 0.0000, 0.0000, 0.0000) 40 O 5.154756 7.769727 21.409073 ( 0.0000, 0.0000, 0.0000) 41 O -0.005365 6.190898 25.770705 ( 0.0000, 0.0000, 0.0000) 42 O 4.404792 7.770826 24.650779 ( 0.0000, 0.0000, 0.0000) 43 O 1.968418 7.768847 24.635955 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.005216 -0.008932 21.426788 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203894 1.551463 21.456802 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185181 -0.011989 24.846754 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012209 1.538390 24.677134 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.005276 3.107511 21.406551 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204414 4.664662 21.456452 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185507 3.105455 24.835879 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.011653 4.672230 24.679326 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004943 6.222418 21.427296 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204597 7.769847 21.459057 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.186370 6.225445 24.851193 ( 0.0000, 0.0000, 0.0000) 70 O 3.189353 6.183015 26.538241 ( 0.0000, 0.0000, 0.0000) 71 O 3.185083 3.084285 26.531652 ( 0.0000, 0.0000, 0.0000) 72 O 3.186104 0.038539 26.533433 ( 0.0000, 0.0000, 0.0000) 73 O 1.959789 1.556861 24.610533 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.012140 7.770021 24.658566 ( 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 21:13:14 -1.64 +inf -530.579118 3 1 -1.7021 iter: 2 21:14:15 -2.47 -2.69 -530.815977 3 1 -1.1632 iter: 3 21:15:16 -2.82 -2.23 -532.034088 3 1 -1.8052 iter: 4 21:16:17 -3.22 -2.02 -530.537934 3 1 -1.9117 iter: 5 21:17:18 -3.34 -2.64 -530.434804 3 1 -1.6127 iter: 6 21:18:19 -3.75 -2.81 -530.433130 3 1 -1.5885 iter: 7 21:19:20 -4.23 -2.80 -530.416021 3 1 -1.6287 iter: 8 21:20:21 -4.58 -3.12 -530.426388 3 1 -1.6919 iter: 9 21:21:21 -4.76 -3.21 -530.414184 3 1 -1.6286 iter: 10 21:22:22 -4.78 -3.11 -530.416053 3 1 -1.6236 iter: 11 21:23:23 -4.47 -3.23 -530.443117 2 1 -1.7101 iter: 12 21:24:25 -4.74 -2.98 -530.427277 2 1 -1.6896 iter: 13 21:25:25 -4.94 -3.33 -530.416549 3 1 -1.6361 iter: 14 21:26:26 -5.29 -3.66 -530.421647 3 1 -1.6385 iter: 15 21:27:27 -5.69 -3.72 -530.420907 2 1 -1.6271 iter: 16 21:28:28 -5.80 -3.80 -530.418872 2 1 -1.6018 iter: 17 21:29:29 -6.19 -3.91 -530.420252 2 1 -1.5974 iter: 18 21:30:31 -6.21 -4.02 -530.422094 2 1 -1.5940 iter: 19 21:31:32 -6.36 -3.84 -530.420225 2 1 -1.5733 iter: 20 21:32:33 -6.20 -4.14 -530.421129 2 1 -1.5439 iter: 21 21:33:34 -6.06 -4.04 -530.422957 2 1 -1.5363 iter: 22 21:34:35 -6.25 -3.98 -530.423410 2 1 -1.5162 iter: 23 21:35:36 -6.45 -4.35 -530.423087 2 1 -1.4998 iter: 24 21:36:37 -6.57 -4.52 -530.423357 2 1 -1.4863 iter: 25 21:37:38 -6.49 -4.50 -530.424574 1 1 -1.4615 iter: 26 21:38:39 -6.23 -4.67 -530.425122 2 1 -1.4263 iter: 27 21:39:40 -6.12 -4.48 -530.426130 2 1 -1.3982 iter: 28 21:40:40 -6.19 -4.41 -530.426834 2 1 -1.3724 iter: 29 21:41:41 -6.36 -4.40 -530.427245 2 1 -1.3602 iter: 30 21:42:42 -6.45 -4.54 -530.427018 2 1 -1.3752 iter: 31 21:43:42 -6.84 -4.51 -530.426520 2 1 -1.3877 iter: 32 21:44:44 -7.24 -4.55 -530.426874 2 1 -1.3839 iter: 33 21:45:45 -6.68 -4.42 -530.428187 2 1 -1.3570 iter: 34 21:46:46 -6.22 -4.53 -530.429045 2 1 -1.3118 iter: 35 21:47:47 -6.07 -4.53 -530.429822 2 1 -1.2839 iter: 36 21:48:48 -6.27 -4.48 -530.429298 2 1 -1.2935 iter: 37 21:49:49 -6.77 -4.51 -530.429068 1 1 -1.3047 iter: 38 21:50:50 -7.13 -4.54 -530.429494 2 1 -1.2912 iter: 39 21:51:51 -6.98 -4.60 -530.429619 2 1 -1.2804 iter: 40 21:52:52 -6.34 -4.62 -530.431181 2 1 -1.2367 iter: 41 21:53:53 -6.08 -4.63 -530.432285 2 1 -1.1959 iter: 42 21:54:54 -6.14 -4.47 -530.432657 2 1 -1.1828 iter: 43 21:55:55 -6.20 -4.52 -530.431769 2 1 -1.2090 iter: 44 21:56:55 -7.01 -4.48 -530.431859 2 1 -1.2101 iter: 45 21:57:56 -6.70 -4.55 -530.430833 2 1 -1.2368 iter: 46 21:58:57 -6.45 -4.47 -530.430854 2 1 -1.2599 iter: 47 21:59:58 -5.79 -4.26 -530.433332 2 1 -1.1829 iter: 48 22:00:59 -5.90 -4.50 -530.434507 2 1 -1.1429 iter: 49 22:02:00 -5.71 -4.60 -530.437277 2 1 -1.0701 iter: 50 22:03:01 -5.75 -4.58 -530.437195 2 1 -1.0639 iter: 51 22:04:01 -6.01 -4.46 -530.437555 2 1 -1.0534 iter: 52 22:05:02 -6.32 -4.45 -530.437215 2 1 -1.0721 iter: 53 22:06:03 -6.60 -4.31 -530.438093 2 1 -1.0489 iter: 54 22:07:04 -6.00 -4.43 -530.440574 2 1 -0.9907 iter: 55 22:08:05 -5.72 -4.47 -530.442126 2 1 -0.9356 iter: 56 22:09:07 -5.11 -4.27 -530.448799 2 1 -0.7774 iter: 57 22:10:08 -5.05 -4.28 -530.451987 2 1 -0.7186 iter: 58 22:11:09 -4.74 -4.25 -530.438001 2 1 -0.9263 iter: 59 22:12:10 -5.24 -4.07 -530.441893 2 1 -0.9154 iter: 60 22:13:11 -4.99 -4.17 -530.452842 2 1 -0.7771 iter: 61 22:14:12 -5.28 -3.68 -530.447813 2 1 -0.7978 iter: 62 22:15:13 -5.78 -4.12 -530.450440 2 1 -0.7449 iter: 63 22:16:14 -5.88 -4.03 -530.451420 2 1 -0.7215 iter: 64 22:17:15 -5.26 -4.02 -530.442762 2 1 -0.8512 iter: 65 22:18:15 -5.05 -4.01 -530.434757 2 1 -0.9933 iter: 66 22:19:16 -4.89 -4.01 -530.430749 2 1 -1.1199 iter: 67 22:20:16 -5.12 -4.19 -530.432394 2 1 -1.1340 iter: 68 22:21:17 -5.23 -4.29 -530.436471 2 1 -1.0626 iter: 69 22:22:18 -5.64 -4.25 -530.438602 2 1 -1.0273 iter: 70 22:23:19 -6.07 -4.44 -530.439230 2 1 -1.0101 iter: 71 22:24:20 -5.75 -4.35 -530.442347 2 1 -0.9390 iter: 72 22:25:21 -5.84 -4.29 -530.442620 2 1 -0.9291 iter: 73 22:26:22 -5.81 -4.21 -530.444748 2 1 -0.8790 iter: 74 22:27:23 -5.81 -4.19 -530.442863 2 1 -0.9198 iter: 75 22:28:24 -6.68 -4.17 -530.442846 2 1 -0.9156 iter: 76 22:29:21 -5.94 -4.21 -530.445985 2 1 -0.8580 iter: 77 22:30:19 -4.50 -4.30 -530.456385 2 1 -0.5178 iter: 78 22:31:19 -4.69 -4.19 -530.460074 2 1 -0.5369 iter: 79 22:32:20 -4.91 -3.91 -530.453821 2 1 -0.6370 iter: 80 22:33:21 -5.42 -4.00 -530.451980 2 1 -0.6739 iter: 81 22:34:22 -5.80 -4.02 -530.453243 2 1 -0.6526 iter: 82 22:35:23 -4.67 -3.85 -530.464097 2 1 -0.4035 iter: 83 22:36:24 -4.71 -4.12 -530.471151 2 1 -0.2547 iter: 84 22:37:25 -4.72 -3.95 -530.467057 2 1 -0.3587 iter: 85 22:38:26 -4.75 -3.78 -530.456602 2 1 -0.5239 iter: 86 22:39:27 -5.19 -3.79 -530.461238 2 1 -0.4976 iter: 87 22:40:28 -5.69 -3.94 -530.459685 2 1 -0.4872 iter: 88 22:41:29 -5.29 -3.58 -530.465433 2 1 -0.3941 iter: 89 22:42:31 -5.49 -3.85 -530.466976 2 1 -0.3632 iter: 90 22:43:31 -5.30 -3.77 -530.471228 2 1 -0.2718 iter: 91 22:44:32 -5.31 -3.81 -530.469469 2 1 -0.3146 iter: 92 22:45:33 -5.66 -3.73 -530.471535 2 1 -0.2687 iter: 93 22:46:34 -6.04 -3.78 -530.472151 2 1 -0.2745 iter: 94 22:47:35 -4.59 -3.89 -530.477678 3 1 -0.0969 iter: 95 22:48:36 -4.97 -3.81 -530.482602 2 1 -0.1100 iter: 96 22:49:37 -5.12 -3.70 -530.482034 2 1 -0.1590 iter: 97 22:50:38 -5.15 -3.63 -530.474932 3 1 -0.1931 iter: 98 22:51:38 -5.70 -3.72 -530.475245 1 1 -0.1952 iter: 99 22:52:39 -5.60 -3.79 -530.475659 3 1 -0.1550 iter: 100 22:53:45 -5.70 -3.92 -530.478378 2 1 -0.1179 iter: 101 22:54:46 -5.52 -3.90 -530.480399 2 1 -0.0535 iter: 102 22:55:47 -5.45 -3.90 -530.478028 2 1 -0.1109 iter: 103 22:56:48 -5.63 -3.83 -530.479664 2 1 -0.0594 iter: 104 22:57:49 -6.03 -3.88 -530.479782 2 1 -0.0503 iter: 105 22:58:50 -5.39 -3.79 -530.473961 2 1 -0.1354 iter: 106 22:59:51 -5.10 -3.67 -530.479559 2 1 -0.0582 iter: 107 23:00:52 -5.25 -3.97 -530.482530 2 1 -0.0164 iter: 108 23:01:53 -5.70 -3.92 -530.482804 2 1 -0.0349 iter: 109 23:02:54 -4.75 -3.87 -530.481089 2 1 +0.1269 iter: 110 23:03:55 -5.09 -4.00 -530.483733 2 1 +0.1447 iter: 111 23:04:54 -5.32 -3.90 -530.483592 2 1 +0.1757 iter: 112 23:05:49 -5.50 -3.86 -530.481824 2 1 +0.2202 iter: 113 23:06:50 -5.33 -3.70 -530.483795 2 1 +0.1579 iter: 114 23:07:51 -5.41 -3.52 -530.483228 2 1 +0.0979 iter: 115 23:08:52 -5.53 -3.75 -530.480340 2 1 +0.1366 iter: 116 23:09:53 -5.48 -3.67 -530.482982 2 1 +0.0652 iter: 117 23:10:54 -4.90 -3.74 -530.479610 2 1 -0.0855 iter: 118 23:11:55 -5.12 -3.97 -530.477710 2 1 -0.1039 iter: 119 23:12:55 -4.61 -3.90 -530.466499 2 1 -0.3354 iter: 120 23:13:57 -4.63 -4.21 -530.464512 2 1 -0.4188 iter: 121 23:14:58 -4.88 -4.41 -530.462996 2 1 -0.4862 iter: 122 23:15:59 -5.29 -4.01 -530.464841 2 1 -0.4421 iter: 123 23:16:59 -5.98 -4.36 -530.465962 2 1 -0.4233 iter: 124 23:18:00 -5.95 -4.45 -530.467526 2 1 -0.3788 iter: 125 23:19:01 -6.25 -4.39 -530.468271 2 1 -0.3704 iter: 126 23:20:02 -6.41 -4.42 -530.467322 2 1 -0.3901 iter: 127 23:21:03 -6.28 -4.58 -530.465927 2 1 -0.4237 iter: 128 23:22:04 -6.25 -4.71 -530.465316 2 1 -0.4385 iter: 129 23:23:04 -6.23 -4.62 -530.464215 2 1 -0.4713 iter: 130 23:24:05 -6.49 -4.53 -530.464219 2 1 -0.4693 iter: 131 23:25:06 -6.96 -4.83 -530.464401 2 1 -0.4704 iter: 132 23:26:06 -7.39 -4.83 -530.464584 2 1 -0.4674 iter: 133 23:27:07 -7.60 -4.85 -530.464878 2 1 -0.4613 Converged after 133 iterations. Dipole moment: (-56.747950, -51.328339, -0.432167) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.521462) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002790) 1 O ( 0.000000, 0.000000, 0.016949) 2 O ( 0.000000, 0.000000, -0.000932) 3 O ( 0.000000, 0.000000, -0.000954) 4 O ( 0.000000, 0.000000, -0.001496) 5 O ( 0.000000, 0.000000, -0.000475) 6 O ( 0.000000, 0.000000, -0.000205) 7 O ( 0.000000, 0.000000, -0.000184) 8 O ( 0.000000, 0.000000, 0.004757) 9 O ( 0.000000, 0.000000, -0.001975) 10 O ( 0.000000, 0.000000, 0.004089) 11 O ( 0.000000, 0.000000, 0.004431) 12 O ( 0.000000, 0.000000, -0.265525) 13 O ( 0.000000, 0.000000, -0.010418) 14 O ( 0.000000, 0.000000, 0.004374) 15 O ( 0.000000, 0.000000, 0.017661) 16 O ( 0.000000, 0.000000, -0.000938) 17 O ( 0.000000, 0.000000, -0.000963) 18 O ( 0.000000, 0.000000, -0.002737) 19 O ( 0.000000, 0.000000, -0.006030) 20 O ( 0.000000, 0.000000, -0.000213) 21 O ( 0.000000, 0.000000, -0.000199) 22 O ( 0.000000, 0.000000, 0.006177) 23 O ( 0.000000, 0.000000, 0.000893) 24 O ( 0.000000, 0.000000, 0.004151) 25 O ( 0.000000, 0.000000, 0.004595) 26 O ( 0.000000, 0.000000, -0.162878) 27 O ( 0.000000, 0.000000, -0.010379) 28 O ( 0.000000, 0.000000, -0.010175) 29 O ( 0.000000, 0.000000, 0.002769) 30 O ( 0.000000, 0.000000, 0.016952) 31 O ( 0.000000, 0.000000, 0.000549) 32 O ( 0.000000, 0.000000, 0.000545) 33 O ( 0.000000, 0.000000, -0.001609) 34 O ( 0.000000, 0.000000, -0.000520) 35 O ( 0.000000, 0.000000, -0.000120) 36 O ( 0.000000, 0.000000, -0.000075) 37 O ( 0.000000, 0.000000, 0.005197) 38 O ( 0.000000, 0.000000, -0.002191) 39 O ( 0.000000, 0.000000, -0.003777) 40 O ( 0.000000, 0.000000, -0.003357) 41 O ( 0.000000, 0.000000, -0.264877) 42 O ( 0.000000, 0.000000, 0.007496) 43 O ( 0.000000, 0.000000, 0.007183) 44 O ( 0.000000, 0.000000, 0.087664) 45 O ( 0.000000, 0.000000, 0.096292) 46 O ( 0.000000, 0.000000, 0.088086) 47 Ru ( 0.000000, 0.000000, 0.008574) 48 Ru ( 0.000000, 0.000000, 0.371612) 49 Ru ( 0.000000, 0.000000, -0.034234) 50 Ru ( 0.000000, 0.000000, -0.018262) 51 Ru ( 0.000000, 0.000000, -0.064729) 52 Ru ( 0.000000, 0.000000, -0.018633) 53 Ru ( 0.000000, 0.000000, 0.062917) 54 Ru ( 0.000000, 0.000000, -0.933533) 55 Ru ( 0.000000, 0.000000, -0.033907) 56 Ru ( 0.000000, 0.000000, 0.375207) 57 Ru ( 0.000000, 0.000000, -0.038348) 58 Ru ( 0.000000, 0.000000, -0.018094) 59 Ru ( 0.000000, 0.000000, 0.240281) 60 Ru ( 0.000000, 0.000000, -0.018769) 61 Ru ( 0.000000, 0.000000, 0.032045) 62 Ru ( 0.000000, 0.000000, -0.929896) 63 Ru ( 0.000000, 0.000000, 0.007783) 64 Ru ( 0.000000, 0.000000, 0.293057) 65 Ru ( 0.000000, 0.000000, -0.034470) 66 Ru ( 0.000000, 0.000000, 0.013938) 67 Ru ( 0.000000, 0.000000, -0.066278) 68 Ru ( 0.000000, 0.000000, 0.065601) 69 Ru ( 0.000000, 0.000000, 0.066512) 70 O ( 0.000000, 0.000000, 0.030719) 71 O ( 0.000000, 0.000000, 0.002154) 72 O ( 0.000000, 0.000000, 0.028365) 73 O ( 0.000000, 0.000000, -0.010315) 74 Ni ( 0.000000, 0.000000, 0.554016) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +392.961028 Potential: -558.287448 External: +0.000000 XC: -388.450418 Entropy (-ST): -1.737773 Local: +24.180846 -------------------------- Free energy: -531.333765 Extrapolated: -530.464878 Dipole-layer corrected work functions: 5.666316, 6.977473 eV Spin contamination: 3.037235 electrons Fermi level: -6.32189 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.35900 0.19724 -6.41488 0.23902 0 344 -6.31867 0.16398 -6.38554 0.21798 0 345 -6.26626 0.12147 -6.30623 0.15364 0 346 -6.23841 0.10088 -6.25008 0.10927 1 343 -6.36849 0.20481 -6.43550 0.25232 1 344 -6.35646 0.19519 -6.33163 0.17477 1 345 -6.30757 0.15475 -6.30386 0.15168 1 346 -6.26598 0.12125 -6.25983 0.11655 No gap Forces in eV/Ang: 0 O 0.00156 0.00665 -0.35001 1 O -0.00145 -0.00200 0.44517 2 O -0.46779 0.00189 -0.66464 3 O 0.46692 0.00199 -0.66507 4 O -0.00455 -0.00066 -0.01779 5 O 0.01873 0.11852 0.39491 6 O -0.03489 0.00368 -0.04231 7 O 0.03830 0.00286 -0.02960 8 O -0.00118 0.41430 -0.30485 9 O -0.00303 0.05891 -0.12306 10 O -0.03650 0.02886 -0.02686 11 O 0.02850 0.02927 -0.02719 12 O 0.02801 0.83479 0.39276 13 O -0.06742 -0.06266 0.03055 14 O 0.00155 -0.00025 -0.34013 15 O -0.00111 -0.00050 0.45772 16 O -0.46850 -0.00189 -0.66475 17 O 0.46750 -0.00205 -0.66531 18 O -0.00585 0.00256 -0.01454 19 O 0.01774 -0.00728 0.20217 20 O -0.03362 -0.00709 -0.04448 21 O 0.03774 -0.00435 -0.02958 22 O 0.00385 -0.01487 0.08276 23 O -0.00739 -0.00225 -0.02880 24 O -0.03289 -0.03850 -0.01323 25 O 0.02428 -0.03839 -0.01931 26 O -0.01856 -0.01363 -0.31735 27 O -0.05281 0.06253 0.02956 28 O 0.07849 0.04986 0.04967 29 O 0.00176 -0.00844 -0.34926 30 O -0.00280 0.00343 0.44605 31 O -0.45444 -0.00009 -0.66883 32 O 0.45357 -0.00004 -0.66955 33 O -0.01484 -0.00377 -0.01426 34 O 0.01821 -0.12541 0.39226 35 O -0.03240 0.00163 -0.04841 36 O 0.03631 -0.00008 -0.03279 37 O 0.00544 -0.38361 -0.32112 38 O -0.00068 -0.05839 -0.10561 39 O 0.11443 -0.00084 -0.03528 40 O -0.10967 -0.00224 -0.03359 41 O 0.00459 -0.81793 0.44490 42 O -0.04898 -0.01142 -0.20917 43 O 0.05382 -0.00876 -0.20759 44 O -0.00041 0.01205 1.47178 45 O -0.00042 0.00043 1.46513 46 O -0.00021 -0.01187 1.47199 47 Ru 0.00064 -0.00076 1.65126 48 Ru 0.00213 -0.00869 -2.41669 49 Ru 0.00599 -0.01315 0.44905 50 Ru -0.01134 -0.05932 -0.36701 51 Ru -0.00741 -0.11113 0.43712 52 Ru -0.00663 -0.03126 0.01473 53 Ru 0.01303 -0.44610 0.11265 54 Ru 0.02054 -0.93802 0.15897 55 Ru 0.00073 0.00020 1.64303 56 Ru 0.00259 0.00843 -2.41974 57 Ru 0.00457 -0.00070 0.46577 58 Ru -0.01219 0.06252 -0.36766 59 Ru -0.00940 -0.00314 0.00255 60 Ru -0.00997 0.03280 0.02477 61 Ru 0.00945 0.00137 -0.05232 62 Ru 0.01971 0.93595 0.13179 63 Ru 0.00061 0.00056 1.65122 64 Ru 0.00258 0.00009 -2.39064 65 Ru 0.01089 0.00772 0.43640 66 Ru -0.01260 -0.00048 -0.39838 67 Ru -0.00323 0.09965 0.43174 68 Ru -0.00731 -0.00251 0.04029 69 Ru 0.00484 0.43727 0.10306 70 O -0.00166 -0.11362 0.19070 71 O -0.00449 0.00516 -0.01753 72 O -0.00752 0.09589 0.20118 73 O 0.06973 -0.05064 0.02151 74 Ni 0.02136 -0.01937 -1.03589 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi 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 3.203111 -0.001068 20.178509 ( 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 -0.005410 0.000942 23.349553 ( 0.0000, 0.0000, 0.0000) 9 O 3.200044 0.000264 22.717461 ( 0.0000, 0.0000, 0.0000) 10 O 1.248453 1.551283 21.415203 ( 0.0000, 0.0000, 0.0000) 11 O 5.156571 1.552252 21.412446 ( 0.0000, 0.0000, 0.0000) 12 O -0.009391 0.049343 25.786098 ( 0.0000, 0.0000, 0.0000) 13 O 4.410159 1.556506 24.617383 ( 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 3.202394 3.107714 20.180507 ( 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 -0.003893 3.108168 23.356587 ( 0.0000, 0.0000, 0.0000) 23 O 3.199811 3.107292 22.715385 ( 0.0000, 0.0000, 0.0000) 24 O 1.249134 4.662694 21.413738 ( 0.0000, 0.0000, 0.0000) 25 O 5.156661 4.661503 21.410987 ( 0.0000, 0.0000, 0.0000) 26 O -0.006276 3.105990 25.812980 ( 0.0000, 0.0000, 0.0000) 27 O 4.410726 4.652833 24.628727 ( 0.0000, 0.0000, 0.0000) 28 O 1.964313 4.654133 24.617794 ( 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 3.204970 6.216964 20.176428 ( 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 -0.006932 6.207458 23.349073 ( 0.0000, 0.0000, 0.0000) 38 O 3.200972 6.213844 22.719810 ( 0.0000, 0.0000, 0.0000) 39 O 1.255009 7.768513 21.410432 ( 0.0000, 0.0000, 0.0000) 40 O 5.151333 7.769657 21.407780 ( 0.0000, 0.0000, 0.0000) 41 O -0.005261 6.164051 25.784900 ( 0.0000, 0.0000, 0.0000) 42 O 4.402991 7.770461 24.644135 ( 0.0000, 0.0000, 0.0000) 43 O 1.970370 7.768576 24.629336 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004973 -0.013225 21.441480 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203685 1.550471 21.457293 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185626 -0.027260 24.851654 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011554 1.505176 24.682285 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004972 3.107416 21.406158 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204095 4.665696 21.457268 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185820 3.105498 24.834502 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.011029 4.705395 24.683603 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004842 6.226339 21.441828 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204367 7.769771 21.460551 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.186538 6.240427 24.855813 ( 0.0000, 0.0000, 0.0000) 70 O 3.189316 6.179386 26.543131 ( 0.0000, 0.0000, 0.0000) 71 O 3.184947 3.084452 26.530936 ( 0.0000, 0.0000, 0.0000) 72 O 3.185889 0.041596 26.538658 ( 0.0000, 0.0000, 0.0000) 73 O 1.961848 1.555629 24.611153 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.011451 7.769402 24.624129 ( 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 23:29:27 -1.49 +inf -530.788469 3 1 -0.0151 iter: 2 23:30:28 -2.28 -2.63 -531.288325 4 1 -0.3622 iter: 3 23:31:30 -2.73 -2.25 -531.606831 3 1 +0.2384 iter: 4 23:32:31 -3.09 -2.04 -530.750475 3 1 -0.4423 iter: 5 23:33:31 -3.57 -2.49 -530.680044 3 1 -0.3625 iter: 6 23:34:32 -3.80 -2.70 -530.672154 3 1 -0.4260 iter: 7 23:35:33 -3.80 -2.63 -530.588211 3 1 -0.1611 iter: 8 23:36:34 -4.26 -2.78 -530.581199 3 1 -0.1298 iter: 9 23:37:35 -4.53 -3.03 -530.585178 3 1 -0.1520 iter: 10 23:38:34 -4.67 -3.20 -530.589056 3 1 -0.1693 iter: 11 23:39:29 -4.52 -3.26 -530.577749 3 1 -0.1583 iter: 12 23:40:30 -4.51 -3.17 -530.612798 3 1 +0.0072 iter: 13 23:41:32 -4.38 -2.74 -530.586170 3 1 -0.0827 iter: 14 23:42:33 -4.73 -3.62 -530.585474 2 1 -0.0994 iter: 15 23:43:34 -5.05 -3.73 -530.583923 2 1 -0.0814 iter: 16 23:44:35 -5.39 -3.65 -530.587466 2 1 -0.0841 iter: 17 23:45:36 -5.94 -3.81 -530.586721 2 1 -0.0870 iter: 18 23:46:37 -6.11 -3.87 -530.586665 2 1 -0.0722 iter: 19 23:47:38 -5.97 -3.78 -530.588115 2 1 -0.0685 iter: 20 23:48:39 -5.65 -3.99 -530.588968 2 1 -0.0552 iter: 21 23:49:40 -5.85 -4.14 -530.588219 2 1 -0.0385 iter: 22 23:50:40 -6.25 -4.03 -530.589801 2 1 -0.0346 iter: 23 23:51:41 -6.49 -4.23 -530.589990 2 1 -0.0348 iter: 24 23:52:42 -6.71 -4.25 -530.590115 2 1 -0.0264 iter: 25 23:53:43 -6.74 -4.32 -530.590518 2 1 -0.0205 iter: 26 23:54:44 -6.80 -4.42 -530.591239 2 1 -0.0171 iter: 27 23:55:44 -6.91 -4.44 -530.591172 2 1 -0.0114 iter: 28 23:56:45 -6.83 -4.47 -530.591856 2 1 -0.0030 iter: 29 23:57:46 -6.70 -4.43 -530.592542 2 1 -0.0030 iter: 30 23:58:47 -6.52 -4.30 -530.593077 2 1 +0.0101 iter: 31 23:59:48 -6.27 -4.64 -530.593621 2 1 +0.0227 iter: 32 00:00:48 -6.33 -4.58 -530.594322 2 1 +0.0275 iter: 33 00:01:49 -6.66 -4.66 -530.594506 2 1 +0.0297 iter: 34 00:02:50 -7.06 -4.64 -530.594370 2 1 +0.0249 iter: 35 00:03:51 -7.58 -4.58 -530.594528 2 1 +0.0220 Converged after 35 iterations. Dipole moment: (-56.814584, -53.592632, -0.430599) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.005428) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002715) 1 O ( 0.000000, 0.000000, 0.022418) 2 O ( 0.000000, 0.000000, -0.003451) 3 O ( 0.000000, 0.000000, -0.003479) 4 O ( 0.000000, 0.000000, -0.002269) 5 O ( 0.000000, 0.000000, -0.000079) 6 O ( 0.000000, 0.000000, -0.000559) 7 O ( 0.000000, 0.000000, -0.000506) 8 O ( 0.000000, 0.000000, 0.013002) 9 O ( 0.000000, 0.000000, -0.001471) 10 O ( 0.000000, 0.000000, 0.004094) 11 O ( 0.000000, 0.000000, 0.004423) 12 O ( 0.000000, 0.000000, -0.257086) 13 O ( 0.000000, 0.000000, -0.009816) 14 O ( 0.000000, 0.000000, 0.003954) 15 O ( 0.000000, 0.000000, 0.022902) 16 O ( 0.000000, 0.000000, -0.003461) 17 O ( 0.000000, 0.000000, -0.003493) 18 O ( 0.000000, 0.000000, -0.002564) 19 O ( 0.000000, 0.000000, -0.007660) 20 O ( 0.000000, 0.000000, -0.000560) 21 O ( 0.000000, 0.000000, -0.000516) 22 O ( 0.000000, 0.000000, 0.023557) 23 O ( 0.000000, 0.000000, 0.001582) 24 O ( 0.000000, 0.000000, 0.004137) 25 O ( 0.000000, 0.000000, 0.004546) 26 O ( 0.000000, 0.000000, -0.154447) 27 O ( 0.000000, 0.000000, -0.009691) 28 O ( 0.000000, 0.000000, -0.009516) 29 O ( 0.000000, 0.000000, 0.002694) 30 O ( 0.000000, 0.000000, 0.022421) 31 O ( 0.000000, 0.000000, -0.002264) 32 O ( 0.000000, 0.000000, -0.002282) 33 O ( 0.000000, 0.000000, -0.002416) 34 O ( 0.000000, 0.000000, -0.000098) 35 O ( 0.000000, 0.000000, -0.000461) 36 O ( 0.000000, 0.000000, -0.000397) 37 O ( 0.000000, 0.000000, 0.013358) 38 O ( 0.000000, 0.000000, -0.001607) 39 O ( 0.000000, 0.000000, -0.004673) 40 O ( 0.000000, 0.000000, -0.004286) 41 O ( 0.000000, 0.000000, -0.256142) 42 O ( 0.000000, 0.000000, 0.010893) 43 O ( 0.000000, 0.000000, 0.010529) 44 O ( 0.000000, 0.000000, 0.120028) 45 O ( 0.000000, 0.000000, 0.122858) 46 O ( 0.000000, 0.000000, 0.120405) 47 Ru ( 0.000000, 0.000000, -0.035611) 48 Ru ( 0.000000, 0.000000, 0.487051) 49 Ru ( 0.000000, 0.000000, -0.055555) 50 Ru ( 0.000000, 0.000000, -0.005936) 51 Ru ( 0.000000, 0.000000, -0.071121) 52 Ru ( 0.000000, 0.000000, -0.014075) 53 Ru ( 0.000000, 0.000000, 0.056934) 54 Ru ( 0.000000, 0.000000, -0.914366) 55 Ru ( 0.000000, 0.000000, -0.070238) 56 Ru ( 0.000000, 0.000000, 0.490209) 57 Ru ( 0.000000, 0.000000, -0.058575) 58 Ru ( 0.000000, 0.000000, -0.005810) 59 Ru ( 0.000000, 0.000000, 0.234546) 60 Ru ( 0.000000, 0.000000, -0.014410) 61 Ru ( 0.000000, 0.000000, 0.018701) 62 Ru ( 0.000000, 0.000000, -0.908123) 63 Ru ( 0.000000, 0.000000, -0.036532) 64 Ru ( 0.000000, 0.000000, 0.457732) 65 Ru ( 0.000000, 0.000000, -0.055722) 66 Ru ( 0.000000, 0.000000, 0.019705) 67 Ru ( 0.000000, 0.000000, -0.072140) 68 Ru ( 0.000000, 0.000000, 0.071827) 69 Ru ( 0.000000, 0.000000, 0.060160) 70 O ( 0.000000, 0.000000, 0.028049) 71 O ( 0.000000, 0.000000, -0.011102) 72 O ( 0.000000, 0.000000, 0.026169) 73 O ( 0.000000, 0.000000, -0.009785) 74 Ni ( 0.000000, 0.000000, 0.708742) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +396.681138 Potential: -561.456396 External: +0.000000 XC: -389.125904 Entropy (-ST): -1.721113 Local: +24.167191 -------------------------- Free energy: -531.455084 Extrapolated: -530.594528 Dipole-layer corrected work functions: 5.657461, 6.963863 eV Spin contamination: 3.670881 electrons Fermi level: -6.31066 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.35006 0.19908 -6.37732 0.22024 0 344 -6.31569 0.17086 -6.36775 0.21299 0 345 -6.28920 0.14885 -6.28420 0.14474 0 346 -6.23561 0.10690 -6.24375 0.11290 1 343 -6.36052 0.20738 -6.41621 0.24727 1 344 -6.35693 0.20455 -6.32013 0.17455 1 345 -6.30851 0.16488 -6.29029 0.14975 1 346 -6.27799 0.13968 -6.23953 0.10977 Gap: 0.007 eV Transition (v -> c): (s=0, k=0, n=344, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00149 0.00576 -0.35636 1 O -0.00149 0.00057 0.43733 2 O -0.47095 0.00148 -0.66676 3 O 0.47012 0.00157 -0.66714 4 O -0.00226 0.00836 -0.02169 5 O 0.01862 0.06906 0.46614 6 O -0.03630 0.00497 -0.04851 7 O 0.03963 0.00416 -0.03638 8 O 0.01240 0.18160 -0.17268 9 O -0.00328 0.03600 -0.04498 10 O -0.05197 0.03017 -0.00877 11 O 0.04142 0.02790 -0.01499 12 O -0.01127 0.23286 0.41428 13 O -0.04729 -0.17910 0.03213 14 O 0.00148 -0.00062 -0.33390 15 O -0.00109 -0.00052 0.43770 16 O -0.47160 -0.00146 -0.66690 17 O 0.47062 -0.00161 -0.66738 18 O -0.00426 0.00147 -0.00107 19 O 0.01701 -0.00659 0.16371 20 O -0.03485 -0.00814 -0.05076 21 O 0.03885 -0.00570 -0.03662 22 O -0.00400 -0.00618 -0.00824 23 O -0.00512 -0.00237 -0.01709 24 O -0.05083 -0.04148 0.00241 25 O 0.03822 -0.03682 -0.00741 26 O -0.01523 -0.00510 -0.41537 27 O -0.04259 0.17443 0.01985 28 O 0.06148 0.15607 0.04427 29 O 0.00163 -0.00770 -0.35577 30 O -0.00269 0.00097 0.43828 31 O -0.46221 -0.00013 -0.67049 32 O 0.46130 -0.00009 -0.67110 33 O -0.01013 -0.01256 -0.01983 34 O 0.01847 -0.07931 0.46353 35 O -0.03099 0.00139 -0.05435 36 O 0.03475 -0.00008 -0.03955 37 O 0.02222 -0.16146 -0.17945 38 O -0.00017 -0.03733 -0.03263 39 O 0.11646 -0.00087 0.04598 40 O -0.10696 -0.00472 0.06552 41 O -0.02000 -0.23074 0.43008 42 O 0.10133 -0.00841 -0.22083 43 O -0.07965 -0.00946 -0.17253 44 O -0.00042 0.00472 1.47953 45 O -0.00042 0.00041 1.47736 46 O -0.00027 -0.00456 1.47972 47 Ru 0.00066 -0.00093 1.65980 48 Ru 0.00205 -0.00828 -2.42466 49 Ru 0.00595 -0.01784 0.48018 50 Ru -0.01077 -0.07284 -0.33816 51 Ru -0.00245 0.15208 -0.03638 52 Ru -0.00700 -0.01188 -0.03123 53 Ru 0.00480 0.05803 0.10014 54 Ru 0.01288 0.43654 0.05500 55 Ru 0.00070 0.00014 1.64977 56 Ru 0.00255 0.00788 -2.42762 57 Ru 0.00443 -0.00026 0.49719 58 Ru -0.01165 0.07595 -0.33905 59 Ru -0.00496 -0.00512 0.15590 60 Ru -0.00788 0.01305 -0.02487 61 Ru 0.00889 0.00050 -0.02733 62 Ru 0.01421 -0.44408 0.05529 63 Ru 0.00064 0.00076 1.65973 64 Ru 0.00260 0.00023 -2.41523 65 Ru 0.01022 0.01179 0.46851 66 Ru -0.01218 0.00042 -0.35452 67 Ru -0.00179 -0.15372 -0.04512 68 Ru -0.00600 -0.00224 -0.08307 69 Ru 0.00523 -0.06675 0.09361 70 O -0.00551 -0.08186 0.16330 71 O -0.00543 0.00491 -0.05667 72 O -0.00916 0.07567 0.16186 73 O 0.05905 -0.16791 0.01145 74 Ni 0.01948 -0.01125 -0.28481 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi 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 3.203054 -0.000947 20.178112 ( 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 -0.005221 0.005990 23.345426 ( 0.0000, 0.0000, 0.0000) 9 O 3.199977 0.001108 22.716093 ( 0.0000, 0.0000, 0.0000) 10 O 1.247524 1.551907 21.414926 ( 0.0000, 0.0000, 0.0000) 11 O 5.157295 1.552844 21.412070 ( 0.0000, 0.0000, 0.0000) 12 O -0.009486 0.057453 25.794512 ( 0.0000, 0.0000, 0.0000) 13 O 4.409181 1.553643 24.617994 ( 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 3.202300 3.107751 20.180441 ( 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 -0.003929 3.107992 23.356767 ( 0.0000, 0.0000, 0.0000) 23 O 3.199694 3.107246 22.714979 ( 0.0000, 0.0000, 0.0000) 24 O 1.248240 4.661850 21.413703 ( 0.0000, 0.0000, 0.0000) 25 O 5.157313 4.660730 21.410767 ( 0.0000, 0.0000, 0.0000) 26 O -0.006600 3.105827 25.805408 ( 0.0000, 0.0000, 0.0000) 27 O 4.409888 4.655623 24.629138 ( 0.0000, 0.0000, 0.0000) 28 O 1.965557 4.656566 24.618681 ( 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 3.204739 6.216755 20.176078 ( 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 -0.006580 6.202839 23.344728 ( 0.0000, 0.0000, 0.0000) 38 O 3.200966 6.212979 22.718721 ( 0.0000, 0.0000, 0.0000) 39 O 1.257310 7.768495 21.410853 ( 0.0000, 0.0000, 0.0000) 40 O 5.149177 7.769574 21.408508 ( 0.0000, 0.0000, 0.0000) 41 O -0.005586 6.156044 25.793796 ( 0.0000, 0.0000, 0.0000) 42 O 4.404201 7.770273 24.639677 ( 0.0000, 0.0000, 0.0000) 43 O 1.969523 7.768391 24.625634 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004895 -0.011853 21.443468 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203545 1.550141 21.456882 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185783 -0.029149 24.854670 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011253 1.505425 24.683955 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004847 3.107323 21.408312 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203922 4.666048 21.457007 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.186013 3.105512 24.834026 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.010715 4.705028 24.685145 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004799 6.224883 21.443660 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204240 7.769727 21.459569 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.186654 6.242132 24.858698 ( 0.0000, 0.0000, 0.0000) 70 O 3.189231 6.177554 26.545788 ( 0.0000, 0.0000, 0.0000) 71 O 3.184846 3.084555 26.529848 ( 0.0000, 0.0000, 0.0000) 72 O 3.185726 0.043241 26.541340 ( 0.0000, 0.0000, 0.0000) 73 O 1.962996 1.552997 24.611391 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.011038 7.769132 24.613806 ( 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 00:06:11 -2.69 +inf -531.571388 3 1 +0.7362 iter: 2 00:07:13 -1.40 -2.06 -642.974947 37 1 +0.2097 iter: 3 00:08:14 -1.62 -1.16 -532.028177 36 1 -0.1996 iter: 4 00:09:16 -2.20 -2.08 -530.926091 3 1 -0.2324 iter: 5 00:10:17 -2.52 -2.43 -530.856576 4 1 -0.4147 iter: 6 00:11:18 -2.83 -2.45 -530.651291 3 1 -0.1713 iter: 7 00:12:18 -3.06 -3.01 -530.602983 3 1 +0.0095 iter: 8 00:13:14 -3.55 -3.27 -530.621167 3 1 +0.0238 iter: 9 00:14:14 -3.77 -3.50 -530.614132 3 1 +0.0697 iter: 10 00:15:16 -4.17 -3.40 -530.623277 3 1 +0.0493 iter: 11 00:16:17 -4.45 -3.45 -530.620428 2 1 +0.0551 iter: 12 00:17:18 -4.65 -3.61 -530.619390 3 1 +0.0530 iter: 13 00:18:20 -4.88 -3.63 -530.618637 3 1 +0.0822 iter: 14 00:19:21 -5.09 -3.65 -530.620248 3 1 +0.0630 iter: 15 00:20:22 -5.32 -3.68 -530.617022 2 1 +0.0735 iter: 16 00:21:23 -5.68 -4.10 -530.618135 2 1 +0.0781 iter: 17 00:22:24 -5.87 -4.14 -530.618607 2 1 +0.0771 iter: 18 00:23:25 -6.12 -4.25 -530.618127 2 1 +0.0806 iter: 19 00:24:27 -6.45 -4.26 -530.618716 2 1 +0.0829 iter: 20 00:25:28 -6.70 -4.32 -530.619179 2 1 +0.0791 iter: 21 00:26:29 -6.84 -4.28 -530.618782 2 1 +0.0817 iter: 22 00:27:31 -6.84 -4.52 -530.619059 2 1 +0.0868 iter: 23 00:28:32 -6.82 -4.35 -530.619664 2 1 +0.0869 iter: 24 00:29:33 -6.98 -4.66 -530.619504 2 1 +0.0883 iter: 25 00:30:35 -7.20 -4.65 -530.619866 2 1 +0.0890 iter: 26 00:31:36 -7.15 -4.71 -530.619952 2 1 +0.0897 iter: 27 00:32:37 -7.23 -4.83 -530.620155 2 1 +0.0896 iter: 28 00:33:39 -7.46 -4.87 -530.620189 2 1 +0.0899 Converged after 28 iterations. Dipole moment: (-56.825913, -54.654354, -0.428064) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.083214) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002163) 1 O ( 0.000000, 0.000000, 0.023164) 2 O ( 0.000000, 0.000000, -0.005314) 3 O ( 0.000000, 0.000000, -0.005344) 4 O ( 0.000000, 0.000000, -0.002491) 5 O ( 0.000000, 0.000000, 0.000021) 6 O ( 0.000000, 0.000000, -0.000797) 7 O ( 0.000000, 0.000000, -0.000738) 8 O ( 0.000000, 0.000000, 0.017412) 9 O ( 0.000000, 0.000000, -0.000420) 10 O ( 0.000000, 0.000000, 0.004091) 11 O ( 0.000000, 0.000000, 0.004416) 12 O ( 0.000000, 0.000000, -0.260701) 13 O ( 0.000000, 0.000000, -0.009368) 14 O ( 0.000000, 0.000000, 0.003567) 15 O ( 0.000000, 0.000000, 0.023462) 16 O ( 0.000000, 0.000000, -0.005322) 17 O ( 0.000000, 0.000000, -0.005356) 18 O ( 0.000000, 0.000000, -0.002460) 19 O ( 0.000000, 0.000000, -0.007467) 20 O ( 0.000000, 0.000000, -0.000796) 21 O ( 0.000000, 0.000000, -0.000746) 22 O ( 0.000000, 0.000000, 0.024569) 23 O ( 0.000000, 0.000000, 0.002571) 24 O ( 0.000000, 0.000000, 0.004135) 25 O ( 0.000000, 0.000000, 0.004532) 26 O ( 0.000000, 0.000000, -0.145574) 27 O ( 0.000000, 0.000000, -0.009200) 28 O ( 0.000000, 0.000000, -0.009029) 29 O ( 0.000000, 0.000000, 0.002140) 30 O ( 0.000000, 0.000000, 0.023164) 31 O ( 0.000000, 0.000000, -0.004438) 32 O ( 0.000000, 0.000000, -0.004461) 33 O ( 0.000000, 0.000000, -0.002642) 34 O ( 0.000000, 0.000000, 0.000010) 35 O ( 0.000000, 0.000000, -0.000751) 36 O ( 0.000000, 0.000000, -0.000682) 37 O ( 0.000000, 0.000000, 0.017763) 38 O ( 0.000000, 0.000000, -0.000491) 39 O ( 0.000000, 0.000000, -0.004732) 40 O ( 0.000000, 0.000000, -0.004372) 41 O ( 0.000000, 0.000000, -0.259684) 42 O ( 0.000000, 0.000000, 0.011973) 43 O ( 0.000000, 0.000000, 0.011614) 44 O ( 0.000000, 0.000000, 0.126867) 45 O ( 0.000000, 0.000000, 0.127709) 46 O ( 0.000000, 0.000000, 0.127197) 47 Ru ( 0.000000, 0.000000, -0.068653) 48 Ru ( 0.000000, 0.000000, 0.512776) 49 Ru ( 0.000000, 0.000000, -0.066072) 50 Ru ( 0.000000, 0.000000, -0.000196) 51 Ru ( 0.000000, 0.000000, -0.077028) 52 Ru ( 0.000000, 0.000000, -0.006635) 53 Ru ( 0.000000, 0.000000, 0.052876) 54 Ru ( 0.000000, 0.000000, -0.904847) 55 Ru ( 0.000000, 0.000000, -0.091241) 56 Ru ( 0.000000, 0.000000, 0.515494) 57 Ru ( 0.000000, 0.000000, -0.068038) 58 Ru ( 0.000000, 0.000000, -0.000030) 59 Ru ( 0.000000, 0.000000, 0.235039) 60 Ru ( 0.000000, 0.000000, -0.006862) 61 Ru ( 0.000000, 0.000000, 0.009296) 62 Ru ( 0.000000, 0.000000, -0.897814) 63 Ru ( 0.000000, 0.000000, -0.069507) 64 Ru ( 0.000000, 0.000000, 0.503484) 65 Ru ( 0.000000, 0.000000, -0.066198) 66 Ru ( 0.000000, 0.000000, 0.025655) 67 Ru ( 0.000000, 0.000000, -0.078197) 68 Ru ( 0.000000, 0.000000, 0.077930) 69 Ru ( 0.000000, 0.000000, 0.055512) 70 O ( 0.000000, 0.000000, 0.024368) 71 O ( 0.000000, 0.000000, -0.017181) 72 O ( 0.000000, 0.000000, 0.022925) 73 O ( 0.000000, 0.000000, -0.009351) 74 Ni ( 0.000000, 0.000000, 0.772450) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +397.470494 Potential: -562.147811 External: +0.000000 XC: -389.250212 Entropy (-ST): -1.719234 Local: +24.166957 -------------------------- Free energy: -531.479806 Extrapolated: -530.620189 Dipole-layer corrected work functions: 5.657415, 6.956123 eV Spin contamination: 3.767796 electrons Fermi level: -6.30677 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34712 0.19984 -6.36434 0.21336 0 344 -6.31317 0.17200 -6.36124 0.21097 0 345 -6.29527 0.15709 -6.27658 0.14170 0 346 -6.23564 0.10977 -6.24367 0.11576 1 343 -6.35632 0.20713 -6.40900 0.24514 1 344 -6.35220 0.20389 -6.31749 0.17559 1 345 -6.30763 0.16739 -6.28779 0.15090 1 346 -6.27901 0.14368 -6.23541 0.10960 No gap Forces in eV/Ang: 0 O 0.00144 0.00728 -0.35774 1 O -0.00150 0.00224 0.43826 2 O -0.47309 0.00120 -0.66924 3 O 0.47226 0.00128 -0.66960 4 O -0.00096 0.00996 -0.02326 5 O 0.01841 0.06062 0.47819 6 O -0.03666 0.00510 -0.05100 7 O 0.03988 0.00427 -0.03901 8 O 0.00651 0.15265 -0.11207 9 O -0.00333 0.02131 -0.03168 10 O -0.03553 0.03327 -0.00474 11 O 0.02342 0.02929 -0.01382 12 O -0.00635 0.17792 0.28781 13 O -0.03564 -0.14805 0.03357 14 O 0.00146 -0.00079 -0.33241 15 O -0.00107 -0.00053 0.43279 16 O -0.47363 -0.00117 -0.66939 17 O 0.47267 -0.00131 -0.66984 18 O -0.00410 0.00113 -0.00392 19 O 0.01707 -0.00662 0.17024 20 O -0.03515 -0.00817 -0.05332 21 O 0.03900 -0.00584 -0.03944 22 O -0.00375 -0.00428 -0.01417 23 O -0.00402 -0.00225 -0.00492 24 O -0.03624 -0.04419 0.00433 25 O 0.02064 -0.03684 -0.00683 26 O -0.01386 -0.00776 -0.30328 27 O -0.04233 0.14475 0.01729 28 O 0.05090 0.13024 0.04486 29 O 0.00158 -0.00927 -0.35721 30 O -0.00262 -0.00067 0.43915 31 O -0.46715 -0.00015 -0.67301 32 O 0.46625 -0.00010 -0.67359 33 O -0.00784 -0.01401 -0.02231 34 O 0.01838 -0.07209 0.47531 35 O -0.03074 0.00127 -0.05646 36 O 0.03440 -0.00008 -0.04196 37 O 0.00865 -0.16289 -0.12154 38 O -0.00056 -0.02367 -0.02142 39 O 0.06496 -0.00091 0.04316 40 O -0.06621 -0.00515 0.07460 41 O -0.00875 -0.17942 0.29626 42 O 0.09383 -0.00728 -0.21446 43 O -0.06705 -0.01070 -0.13954 44 O -0.00042 0.00216 1.48245 45 O -0.00044 0.00037 1.48261 46 O -0.00029 -0.00196 1.48273 47 Ru 0.00064 -0.00011 1.66057 48 Ru 0.00204 -0.00606 -2.42629 49 Ru 0.00591 -0.01947 0.47888 50 Ru -0.01053 -0.07167 -0.33514 51 Ru -0.00113 0.12849 -0.13194 52 Ru -0.00686 -0.00706 -0.03051 53 Ru 0.00478 0.07973 0.05957 54 Ru 0.00834 0.41857 0.03473 55 Ru 0.00069 0.00012 1.64950 56 Ru 0.00251 0.00565 -2.42915 57 Ru 0.00437 0.00004 0.49877 58 Ru -0.01136 0.07469 -0.33629 59 Ru -0.00433 -0.00465 0.10846 60 Ru -0.00710 0.00700 -0.02525 61 Ru 0.00998 -0.00046 -0.06790 62 Ru 0.01195 -0.41808 0.04112 63 Ru 0.00062 -0.00005 1.66050 64 Ru 0.00256 0.00024 -2.42364 65 Ru 0.00979 0.01301 0.46761 66 Ru -0.01175 0.00085 -0.35063 67 Ru -0.00103 -0.12873 -0.13984 68 Ru -0.00411 -0.00188 -0.06705 69 Ru 0.00774 -0.08934 0.05886 70 O -0.00996 -0.06183 0.15496 71 O -0.00801 0.00485 -0.02436 72 O -0.00969 0.06034 0.15795 73 O 0.05048 -0.14999 0.01108 74 Ni 0.01837 -0.00761 -0.07802 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi 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 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 3.202943 -0.000432 20.176724 ( 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 -0.004816 0.019563 23.335643 ( 0.0000, 0.0000, 0.0000) 9 O 3.199758 0.003023 22.712755 ( 0.0000, 0.0000, 0.0000) 10 O 1.245187 1.554062 21.414323 ( 0.0000, 0.0000, 0.0000) 11 O 5.158884 1.554804 21.410984 ( 0.0000, 0.0000, 0.0000) 12 O -0.009749 0.077595 25.815822 ( 0.0000, 0.0000, 0.0000) 13 O 4.406638 1.545127 24.620056 ( 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 3.202011 3.107847 20.180156 ( 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 -0.004080 3.107563 23.356626 ( 0.0000, 0.0000, 0.0000) 23 O 3.199381 3.107103 22.714302 ( 0.0000, 0.0000, 0.0000) 24 O 1.245916 4.658993 21.413766 ( 0.0000, 0.0000, 0.0000) 25 O 5.158699 4.658252 21.410155 ( 0.0000, 0.0000, 0.0000) 26 O -0.007564 3.105230 25.785497 ( 0.0000, 0.0000, 0.0000) 27 O 4.407213 4.663939 24.630312 ( 0.0000, 0.0000, 0.0000) 28 O 1.969025 4.663886 24.621558 ( 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 3.204125 6.215966 20.174793 ( 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 -0.005978 6.189193 23.334181 ( 0.0000, 0.0000, 0.0000) 38 O 3.200929 6.210944 22.716158 ( 0.0000, 0.0000, 0.0000) 39 O 1.262367 7.768434 21.412574 ( 0.0000, 0.0000, 0.0000) 40 O 5.144125 7.769270 21.411870 ( 0.0000, 0.0000, 0.0000) 41 O -0.006223 6.135992 25.816128 ( 0.0000, 0.0000, 0.0000) 42 O 4.408620 7.769738 24.625547 ( 0.0000, 0.0000, 0.0000) 43 O 1.966602 7.767731 24.615432 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004733 -0.006901 21.442670 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203097 1.549401 21.455343 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186237 -0.031222 24.861994 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010537 1.513712 24.687816 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004497 3.107035 21.414000 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203415 4.666799 21.455882 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.186679 3.105507 24.830634 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.009836 4.696702 24.689027 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004705 6.219780 21.442380 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203926 7.769601 21.456432 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.187140 6.243571 24.865880 ( 0.0000, 0.0000, 0.0000) 70 O 3.188727 6.172757 26.554201 ( 0.0000, 0.0000, 0.0000) 71 O 3.184391 3.084883 26.527696 ( 0.0000, 0.0000, 0.0000) 72 O 3.185159 0.047721 26.549982 ( 0.0000, 0.0000, 0.0000) 73 O 1.966291 1.544613 24.612105 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.009770 7.768475 24.594618 ( 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 00:35:59 -1.94 +inf -530.974683 4 1 +0.5961 iter: 2 00:37:00 -1.98 -2.33 -552.147235 4 1 +0.7869 iter: 3 00:38:01 -1.98 -1.47 -531.582369 2 1 +0.4212 iter: 4 00:39:02 -2.62 -2.07 -530.905261 4 1 -0.0862 iter: 5 00:40:04 -3.24 -2.38 -530.746541 3 1 +0.0212 iter: 6 00:41:05 -3.47 -2.67 -530.659995 3 1 +0.0707 iter: 7 00:42:06 -3.78 -3.03 -530.655956 2 1 +0.2180 iter: 8 00:43:07 -4.21 -2.96 -530.665827 3 1 +0.1769 iter: 9 00:44:09 -4.49 -3.12 -530.654956 3 1 +0.1966 iter: 10 00:45:09 -4.66 -3.38 -530.652539 3 1 +0.1981 iter: 11 00:46:08 -4.84 -3.39 -530.656068 3 1 +0.2336 iter: 12 00:47:04 -4.80 -3.28 -530.651820 3 1 +0.2155 iter: 13 00:48:06 -4.70 -3.61 -530.650726 2 1 +0.2303 iter: 14 00:49:07 -5.14 -3.72 -530.663278 3 1 +0.2076 iter: 15 00:50:08 -5.16 -3.32 -530.649690 3 1 +0.2331 iter: 16 00:51:09 -5.82 -3.59 -530.652063 2 1 +0.2335 iter: 17 00:52:10 -5.98 -3.99 -530.652797 2 1 +0.2435 iter: 18 00:53:11 -6.23 -3.80 -530.652519 3 1 +0.2343 iter: 19 00:54:13 -6.45 -3.97 -530.653264 2 1 +0.2376 iter: 20 00:55:14 -6.28 -4.13 -530.653546 2 1 +0.2473 iter: 21 00:56:15 -6.28 -4.39 -530.653434 2 1 +0.2516 iter: 22 00:57:16 -6.57 -4.58 -530.653960 2 1 +0.2538 iter: 23 00:58:17 -7.11 -4.49 -530.653641 2 1 +0.2558 iter: 24 00:59:18 -7.39 -4.66 -530.653894 2 1 +0.2566 iter: 25 01:00:19 -7.21 -4.64 -530.654095 2 1 +0.2597 iter: 26 01:01:20 -7.41 -4.76 -530.653966 2 1 +0.2601 Converged after 26 iterations. Dipole moment: (-56.845818, -57.431668, -0.425978) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.247472) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001959) 1 O ( 0.000000, 0.000000, 0.023462) 2 O ( 0.000000, 0.000000, -0.006466) 3 O ( 0.000000, 0.000000, -0.006496) 4 O ( 0.000000, 0.000000, -0.002482) 5 O ( 0.000000, 0.000000, -0.000249) 6 O ( 0.000000, 0.000000, -0.000920) 7 O ( 0.000000, 0.000000, -0.000865) 8 O ( 0.000000, 0.000000, 0.025369) 9 O ( 0.000000, 0.000000, 0.000554) 10 O ( 0.000000, 0.000000, 0.004283) 11 O ( 0.000000, 0.000000, 0.004612) 12 O ( 0.000000, 0.000000, -0.266966) 13 O ( 0.000000, 0.000000, -0.008861) 14 O ( 0.000000, 0.000000, 0.003355) 15 O ( 0.000000, 0.000000, 0.023640) 16 O ( 0.000000, 0.000000, -0.006473) 17 O ( 0.000000, 0.000000, -0.006507) 18 O ( 0.000000, 0.000000, -0.002162) 19 O ( 0.000000, 0.000000, -0.007444) 20 O ( 0.000000, 0.000000, -0.000916) 21 O ( 0.000000, 0.000000, -0.000870) 22 O ( 0.000000, 0.000000, 0.025284) 23 O ( 0.000000, 0.000000, 0.002598) 24 O ( 0.000000, 0.000000, 0.004342) 25 O ( 0.000000, 0.000000, 0.004724) 26 O ( 0.000000, 0.000000, -0.124991) 27 O ( 0.000000, 0.000000, -0.008700) 28 O ( 0.000000, 0.000000, -0.008572) 29 O ( 0.000000, 0.000000, 0.001934) 30 O ( 0.000000, 0.000000, 0.023456) 31 O ( 0.000000, 0.000000, -0.005768) 32 O ( 0.000000, 0.000000, -0.005790) 33 O ( 0.000000, 0.000000, -0.002644) 34 O ( 0.000000, 0.000000, -0.000247) 35 O ( 0.000000, 0.000000, -0.000911) 36 O ( 0.000000, 0.000000, -0.000846) 37 O ( 0.000000, 0.000000, 0.025691) 38 O ( 0.000000, 0.000000, 0.000530) 39 O ( 0.000000, 0.000000, -0.004274) 40 O ( 0.000000, 0.000000, -0.003956) 41 O ( 0.000000, 0.000000, -0.265843) 42 O ( 0.000000, 0.000000, 0.012251) 43 O ( 0.000000, 0.000000, 0.012066) 44 O ( 0.000000, 0.000000, 0.129368) 45 O ( 0.000000, 0.000000, 0.129532) 46 O ( 0.000000, 0.000000, 0.129693) 47 Ru ( 0.000000, 0.000000, -0.089047) 48 Ru ( 0.000000, 0.000000, 0.522734) 49 Ru ( 0.000000, 0.000000, -0.071228) 50 Ru ( 0.000000, 0.000000, 0.002388) 51 Ru ( 0.000000, 0.000000, -0.076673) 52 Ru ( 0.000000, 0.000000, -0.000963) 53 Ru ( 0.000000, 0.000000, 0.050225) 54 Ru ( 0.000000, 0.000000, -0.874928) 55 Ru ( 0.000000, 0.000000, -0.102947) 56 Ru ( 0.000000, 0.000000, 0.525290) 57 Ru ( 0.000000, 0.000000, -0.072962) 58 Ru ( 0.000000, 0.000000, 0.002593) 59 Ru ( 0.000000, 0.000000, 0.240728) 60 Ru ( 0.000000, 0.000000, -0.000900) 61 Ru ( 0.000000, 0.000000, 0.008453) 62 Ru ( 0.000000, 0.000000, -0.867378) 63 Ru ( 0.000000, 0.000000, -0.089827) 64 Ru ( 0.000000, 0.000000, 0.521857) 65 Ru ( 0.000000, 0.000000, -0.071388) 66 Ru ( 0.000000, 0.000000, 0.031327) 67 Ru ( 0.000000, 0.000000, -0.077933) 68 Ru ( 0.000000, 0.000000, 0.079413) 69 Ru ( 0.000000, 0.000000, 0.052522) 70 O ( 0.000000, 0.000000, 0.021824) 71 O ( 0.000000, 0.000000, -0.016320) 72 O ( 0.000000, 0.000000, 0.020622) 73 O ( 0.000000, 0.000000, -0.008902) 74 Ni ( 0.000000, 0.000000, 0.843379) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +397.724560 Potential: -562.462975 External: +0.000000 XC: -389.237336 Entropy (-ST): -1.720725 Local: +24.182147 -------------------------- Free energy: -531.514329 Extrapolated: -530.653966 Dipole-layer corrected work functions: 5.656545, 6.948927 eV Spin contamination: 3.745170 electrons Fermi level: -6.30274 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34734 0.20323 -6.35514 0.20937 0 344 -6.31366 0.17576 -6.32589 0.18588 0 345 -6.30774 0.17084 -6.26647 0.13677 0 346 -6.23527 0.11249 -6.24022 0.11620 1 343 -6.35493 0.20920 -6.38803 0.23372 1 344 -6.35100 0.20612 -6.31184 0.17425 1 345 -6.31036 0.17302 -6.28355 0.15072 1 346 -6.28112 0.14872 -6.23076 0.10915 Gap: 0.024 eV Transition (v -> c): (s=0, k=0, n=345, [0.00, 0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00132 0.01059 -0.36006 1 O -0.00156 0.00313 0.43612 2 O -0.47275 0.00091 -0.66862 3 O 0.47192 0.00097 -0.66897 4 O 0.00236 0.00889 -0.02173 5 O 0.01727 0.05018 0.47729 6 O -0.03617 0.00598 -0.05193 7 O 0.03921 0.00502 -0.04031 8 O -0.01546 0.14587 0.04783 9 O -0.00172 -0.00607 -0.03716 10 O 0.02065 0.04294 -0.01577 11 O -0.03132 0.03500 -0.02409 12 O -0.03432 0.11727 -0.03009 13 O 0.02811 -0.01695 0.02061 14 O 0.00143 -0.00104 -0.32776 15 O -0.00102 -0.00065 0.42597 16 O -0.47320 -0.00086 -0.66881 17 O 0.47228 -0.00097 -0.66921 18 O -0.00362 -0.00019 -0.01808 19 O 0.01707 -0.00685 0.18910 20 O -0.03445 -0.00879 -0.05438 21 O 0.03799 -0.00672 -0.04131 22 O -0.00081 -0.00070 -0.02024 23 O -0.00123 -0.00200 0.02634 24 O 0.02043 -0.04818 -0.01273 25 O -0.03255 -0.03775 -0.02108 26 O 0.02425 0.00230 -0.06336 27 O -0.00893 0.03711 0.00065 28 O 0.01703 0.05927 0.04102 29 O 0.00142 -0.01258 -0.35972 30 O -0.00237 -0.00142 0.43727 31 O -0.46670 -0.00018 -0.67229 32 O 0.46588 -0.00014 -0.67287 33 O -0.00322 -0.01258 -0.02197 34 O 0.01757 -0.06359 0.47410 35 O -0.03017 0.00088 -0.05601 36 O 0.03367 -0.00010 -0.04255 37 O -0.00455 -0.13797 0.08638 38 O -0.00103 -0.00140 -0.03728 39 O -0.07088 -0.00205 -0.00292 40 O 0.04520 -0.00463 0.04160 41 O -0.03349 -0.15399 -0.04214 42 O 0.01336 -0.00308 -0.10608 43 O -0.02206 -0.00675 -0.09793 44 O -0.00038 0.00071 1.48538 45 O -0.00040 0.00037 1.48593 46 O -0.00029 -0.00049 1.48577 47 Ru 0.00057 0.00073 1.66238 48 Ru 0.00201 -0.00566 -2.42209 49 Ru 0.00601 -0.02215 0.46575 50 Ru -0.01020 -0.06020 -0.33416 51 Ru -0.00267 -0.00119 -0.19332 52 Ru -0.00619 -0.00010 -0.00777 53 Ru 0.00869 0.02726 0.05609 54 Ru -0.00015 -0.01269 0.00206 55 Ru 0.00070 0.00009 1.64925 56 Ru 0.00237 0.00514 -2.42506 57 Ru 0.00427 0.00085 0.49854 58 Ru -0.01090 0.06246 -0.33613 59 Ru -0.00632 -0.00204 -0.03657 60 Ru -0.00570 -0.00228 -0.00444 61 Ru 0.00876 -0.00739 -0.05204 62 Ru 0.00308 0.01541 0.01439 63 Ru 0.00056 -0.00086 1.66233 64 Ru 0.00240 0.00036 -2.42527 65 Ru 0.00869 0.01451 0.45530 66 Ru -0.01057 0.00202 -0.35742 67 Ru -0.00370 -0.00493 -0.19851 68 Ru -0.00031 -0.00200 0.01624 69 Ru 0.01285 -0.03771 0.05640 70 O -0.01410 0.01311 0.03506 71 O -0.01170 0.00564 -0.04952 72 O -0.01067 -0.00857 0.03788 73 O 0.01801 -0.04521 0.01345 74 Ni 0.01286 -0.00092 0.24966 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O 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 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 3.202955 -0.000189 20.176094 ( 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 -0.004980 0.024874 23.334269 ( 0.0000, 0.0000, 0.0000) 9 O 3.199685 0.003354 22.711400 ( 0.0000, 0.0000, 0.0000) 10 O 1.245026 1.555198 21.413922 ( 0.0000, 0.0000, 0.0000) 11 O 5.158724 1.555774 21.410358 ( 0.0000, 0.0000, 0.0000) 12 O -0.010377 0.083958 25.819931 ( 0.0000, 0.0000, 0.0000) 13 O 4.406563 1.543113 24.620803 ( 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 3.201892 3.107865 20.179803 ( 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 -0.004121 3.107457 23.356305 ( 0.0000, 0.0000, 0.0000) 23 O 3.199294 3.107041 22.714567 ( 0.0000, 0.0000, 0.0000) 24 O 1.245760 4.657630 21.413555 ( 0.0000, 0.0000, 0.0000) 25 O 5.158476 4.657128 21.409675 ( 0.0000, 0.0000, 0.0000) 26 O -0.007357 3.105153 25.780208 ( 0.0000, 0.0000, 0.0000) 27 O 4.406533 4.666246 24.630565 ( 0.0000, 0.0000, 0.0000) 28 O 1.970031 4.666355 24.622812 ( 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 3.203940 6.215607 20.174183 ( 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 -0.005901 6.184089 23.333300 ( 0.0000, 0.0000, 0.0000) 38 O 3.200906 6.210467 22.714964 ( 0.0000, 0.0000, 0.0000) 39 O 1.262340 7.768388 21.412840 ( 0.0000, 0.0000, 0.0000) 40 O 5.143754 7.769135 21.413162 ( 0.0000, 0.0000, 0.0000) 41 O -0.006934 6.129050 25.820274 ( 0.0000, 0.0000, 0.0000) 42 O 4.409684 7.769576 24.620952 ( 0.0000, 0.0000, 0.0000) 43 O 1.965671 7.767492 24.611660 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004651 -0.005986 21.439765 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202904 1.549231 21.454921 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186476 -0.031459 24.864563 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010381 1.514600 24.688718 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004319 3.106943 21.414592 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203216 4.666935 21.455603 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.186954 3.105386 24.829215 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.009602 4.695831 24.690111 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004622 6.218725 21.439292 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203852 7.769542 21.456082 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.187444 6.243511 24.868410 ( 0.0000, 0.0000, 0.0000) 70 O 3.188407 6.171950 26.556447 ( 0.0000, 0.0000, 0.0000) 71 O 3.184114 3.085043 26.526354 ( 0.0000, 0.0000, 0.0000) 72 O 3.184871 0.048522 26.552311 ( 0.0000, 0.0000, 0.0000) 73 O 1.967269 1.542193 24.612474 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.009300 7.768315 24.594032 ( 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 01:03:40 -3.09 +inf -530.703066 3 1 +0.4888 iter: 2 01:04:42 -2.66 -2.69 -537.312440 3 1 +0.2773 iter: 3 01:05:43 -2.66 -1.71 -530.615485 3 1 +0.1846 iter: 4 01:06:44 -3.28 -2.78 -530.636580 3 1 +0.2012 iter: 5 01:07:45 -3.55 -3.15 -530.655626 3 1 +0.2939 iter: 6 01:08:47 -3.93 -3.26 -530.654897 3 1 +0.3048 iter: 7 01:09:48 -4.48 -3.55 -530.661091 3 1 +0.3056 iter: 8 01:10:49 -4.99 -3.70 -530.659229 2 1 +0.3063 iter: 9 01:11:51 -5.50 -3.78 -530.658103 2 1 +0.3127 iter: 10 01:12:52 -5.80 -3.90 -530.658570 2 1 +0.3153 iter: 11 01:13:53 -5.64 -3.94 -530.659999 2 1 +0.3065 iter: 12 01:14:55 -5.95 -3.70 -530.659210 3 1 +0.3213 iter: 13 01:15:56 -5.99 -3.91 -530.657431 3 1 +0.3237 iter: 14 01:16:58 -6.34 -4.03 -530.658443 2 1 +0.3248 iter: 15 01:17:56 -6.58 -4.22 -530.658605 2 1 +0.3246 iter: 16 01:18:54 -6.64 -4.44 -530.658153 2 1 +0.3280 iter: 17 01:19:55 -7.04 -4.21 -530.658598 2 1 +0.3270 iter: 18 01:20:56 -7.52 -4.52 -530.658677 2 1 +0.3287 Converged after 18 iterations. Dipole moment: (-56.788487, -58.261510, -0.422635) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.314806) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001795) 1 O ( 0.000000, 0.000000, 0.023590) 2 O ( 0.000000, 0.000000, -0.006901) 3 O ( 0.000000, 0.000000, -0.006931) 4 O ( 0.000000, 0.000000, -0.002472) 5 O ( 0.000000, 0.000000, -0.000277) 6 O ( 0.000000, 0.000000, -0.000969) 7 O ( 0.000000, 0.000000, -0.000917) 8 O ( 0.000000, 0.000000, 0.028401) 9 O ( 0.000000, 0.000000, 0.001001) 10 O ( 0.000000, 0.000000, 0.004307) 11 O ( 0.000000, 0.000000, 0.004640) 12 O ( 0.000000, 0.000000, -0.267228) 13 O ( 0.000000, 0.000000, -0.008667) 14 O ( 0.000000, 0.000000, 0.003171) 15 O ( 0.000000, 0.000000, 0.023733) 16 O ( 0.000000, 0.000000, -0.006907) 17 O ( 0.000000, 0.000000, -0.006941) 18 O ( 0.000000, 0.000000, -0.002071) 19 O ( 0.000000, 0.000000, -0.007305) 20 O ( 0.000000, 0.000000, -0.000965) 21 O ( 0.000000, 0.000000, -0.000921) 22 O ( 0.000000, 0.000000, 0.025330) 23 O ( 0.000000, 0.000000, 0.002712) 24 O ( 0.000000, 0.000000, 0.004367) 25 O ( 0.000000, 0.000000, 0.004741) 26 O ( 0.000000, 0.000000, -0.116615) 27 O ( 0.000000, 0.000000, -0.008488) 28 O ( 0.000000, 0.000000, -0.008387) 29 O ( 0.000000, 0.000000, 0.001771) 30 O ( 0.000000, 0.000000, 0.023581) 31 O ( 0.000000, 0.000000, -0.006286) 32 O ( 0.000000, 0.000000, -0.006308) 33 O ( 0.000000, 0.000000, -0.002632) 34 O ( 0.000000, 0.000000, -0.000268) 35 O ( 0.000000, 0.000000, -0.000970) 36 O ( 0.000000, 0.000000, -0.000906) 37 O ( 0.000000, 0.000000, 0.028703) 38 O ( 0.000000, 0.000000, 0.001009) 39 O ( 0.000000, 0.000000, -0.004081) 40 O ( 0.000000, 0.000000, -0.003775) 41 O ( 0.000000, 0.000000, -0.266074) 42 O ( 0.000000, 0.000000, 0.012336) 43 O ( 0.000000, 0.000000, 0.012189) 44 O ( 0.000000, 0.000000, 0.129915) 45 O ( 0.000000, 0.000000, 0.129853) 46 O ( 0.000000, 0.000000, 0.130238) 47 Ru ( 0.000000, 0.000000, -0.097586) 48 Ru ( 0.000000, 0.000000, 0.526107) 49 Ru ( 0.000000, 0.000000, -0.073113) 50 Ru ( 0.000000, 0.000000, 0.003182) 51 Ru ( 0.000000, 0.000000, -0.075679) 52 Ru ( 0.000000, 0.000000, 0.001776) 53 Ru ( 0.000000, 0.000000, 0.048771) 54 Ru ( 0.000000, 0.000000, -0.862068) 55 Ru ( 0.000000, 0.000000, -0.107530) 56 Ru ( 0.000000, 0.000000, 0.528605) 57 Ru ( 0.000000, 0.000000, -0.074883) 58 Ru ( 0.000000, 0.000000, 0.003403) 59 Ru ( 0.000000, 0.000000, 0.242399) 60 Ru ( 0.000000, 0.000000, 0.002022) 61 Ru ( 0.000000, 0.000000, 0.007574) 62 Ru ( 0.000000, 0.000000, -0.854563) 63 Ru ( 0.000000, 0.000000, -0.098315) 64 Ru ( 0.000000, 0.000000, 0.527687) 65 Ru ( 0.000000, 0.000000, -0.073294) 66 Ru ( 0.000000, 0.000000, 0.033814) 67 Ru ( 0.000000, 0.000000, -0.077001) 68 Ru ( 0.000000, 0.000000, 0.079305) 69 Ru ( 0.000000, 0.000000, 0.050793) 70 O ( 0.000000, 0.000000, 0.020559) 71 O ( 0.000000, 0.000000, -0.016532) 72 O ( 0.000000, 0.000000, 0.019536) 73 O ( 0.000000, 0.000000, -0.008715) 74 Ni ( 0.000000, 0.000000, 0.871671) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +398.076865 Potential: -562.765780 External: +0.000000 XC: -389.291241 Entropy (-ST): -1.722795 Local: +24.182877 -------------------------- Free energy: -531.520074 Extrapolated: -530.658677 Dipole-layer corrected work functions: 5.657480, 6.939718 eV Spin contamination: 3.731470 electrons Fermi level: -6.29860 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34532 0.20491 -6.34991 0.20851 0 344 -6.31673 0.18174 -6.31096 0.17696 0 345 -6.30269 0.17007 -6.26017 0.13503 0 346 -6.23133 0.11263 -6.23605 0.11618 1 343 -6.35248 0.21051 -6.37625 0.22831 1 344 -6.34913 0.20790 -6.30753 0.17410 1 345 -6.30829 0.17473 -6.27913 0.15049 1 346 -6.27891 0.15031 -6.22702 0.10944 Gap: 0.023 eV Transition (v -> c): (s=0, k=0, n=345, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=346, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00127 0.01134 -0.35973 1 O -0.00162 0.00319 0.43384 2 O -0.47404 0.00076 -0.66951 3 O 0.47320 0.00082 -0.66987 4 O 0.00304 0.00282 -0.01572 5 O 0.01645 0.04445 0.46349 6 O -0.03612 0.00643 -0.05328 7 O 0.03918 0.00527 -0.04168 8 O -0.01172 0.10727 0.05378 9 O -0.00122 -0.00910 -0.03579 10 O 0.02723 0.03761 -0.02621 11 O -0.03496 0.03074 -0.03084 12 O -0.01772 0.08812 -0.02445 13 O 0.03395 0.00904 0.02069 14 O 0.00141 -0.00104 -0.32684 15 O -0.00102 -0.00068 0.42258 16 O -0.47445 -0.00071 -0.66971 17 O 0.47354 -0.00080 -0.67012 18 O -0.00265 -0.00082 -0.02003 19 O 0.01681 -0.00682 0.18471 20 O -0.03435 -0.00912 -0.05562 21 O 0.03784 -0.00710 -0.04288 22 O 0.00160 0.00134 -0.02052 23 O -0.00081 -0.00138 0.03437 24 O 0.02816 -0.03956 -0.02404 25 O -0.03535 -0.03014 -0.02853 26 O 0.01372 0.00419 0.01549 27 O 0.00877 0.00198 -0.00051 28 O 0.00572 0.03528 0.04041 29 O 0.00135 -0.01347 -0.35944 30 O -0.00229 -0.00143 0.43502 31 O -0.46771 -0.00019 -0.67330 32 O 0.46691 -0.00016 -0.67389 33 O -0.00244 -0.00621 -0.01546 34 O 0.01667 -0.05882 0.45999 35 O -0.03040 0.00067 -0.05492 36 O 0.03394 -0.00005 -0.04220 37 O -0.00230 -0.07588 0.06870 38 O -0.00163 0.00217 -0.03986 39 O -0.08237 -0.00291 -0.01148 40 O 0.06338 -0.00467 0.02082 41 O -0.00957 -0.11933 -0.03720 42 O -0.00768 0.00012 -0.04450 43 O 0.00371 -0.00020 -0.05561 44 O -0.00036 0.00040 1.48505 45 O -0.00039 0.00037 1.48583 46 O -0.00029 -0.00016 1.48550 47 Ru 0.00054 0.00122 1.66234 48 Ru 0.00202 -0.00546 -2.42790 49 Ru 0.00620 -0.02274 0.45811 50 Ru -0.01023 -0.05385 -0.34277 51 Ru -0.00492 -0.00512 -0.12995 52 Ru -0.00580 0.01068 -0.00280 53 Ru 0.00899 -0.02417 0.02369 54 Ru 0.00495 -0.06404 -0.04591 55 Ru 0.00071 0.00009 1.64930 56 Ru 0.00232 0.00494 -2.43088 57 Ru 0.00434 0.00100 0.49377 58 Ru -0.01085 0.05585 -0.34474 59 Ru -0.00808 -0.00135 -0.04990 60 Ru -0.00550 -0.01432 -0.00097 61 Ru 0.00878 -0.00568 -0.06677 62 Ru 0.00285 0.05745 -0.04121 63 Ru 0.00054 -0.00137 1.66235 64 Ru 0.00233 0.00036 -2.43250 65 Ru 0.00853 0.01477 0.44787 66 Ru -0.01021 0.00238 -0.36829 67 Ru -0.00548 -0.00178 -0.12419 68 Ru -0.00311 -0.00239 0.02551 69 Ru 0.00944 0.01843 0.02589 70 O -0.01262 0.04565 0.02686 71 O -0.01327 0.00653 -0.03561 72 O -0.00820 -0.03995 0.02408 73 O 0.01111 -0.00844 0.01899 74 Ni 0.00588 0.00328 0.27195 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O 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 3.203044 0.000106 20.175058 ( 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 -0.005399 0.033078 23.333943 ( 0.0000, 0.0000, 0.0000) 9 O 3.199580 0.003516 22.709042 ( 0.0000, 0.0000, 0.0000) 10 O 1.245492 1.557314 21.412776 ( 0.0000, 0.0000, 0.0000) 11 O 5.157739 1.557553 21.408882 ( 0.0000, 0.0000, 0.0000) 12 O -0.011400 0.092899 25.824266 ( 0.0000, 0.0000, 0.0000) 13 O 4.407297 1.541140 24.622128 ( 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 3.201703 3.107861 20.178928 ( 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 -0.004115 3.107383 23.355456 ( 0.0000, 0.0000, 0.0000) 23 O 3.199179 3.106943 22.715707 ( 0.0000, 0.0000, 0.0000) 24 O 1.246265 4.655235 21.412671 ( 0.0000, 0.0000, 0.0000) 25 O 5.157417 4.655212 21.408414 ( 0.0000, 0.0000, 0.0000) 26 O -0.006876 3.105189 25.774899 ( 0.0000, 0.0000, 0.0000) 27 O 4.406098 4.668742 24.630835 ( 0.0000, 0.0000, 0.0000) 28 O 1.971240 4.669888 24.625167 ( 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 3.203678 6.215103 20.173180 ( 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 -0.005819 6.177092 23.333725 ( 0.0000, 0.0000, 0.0000) 38 O 3.200838 6.209986 22.712666 ( 0.0000, 0.0000, 0.0000) 39 O 1.260400 7.768261 21.412842 ( 0.0000, 0.0000, 0.0000) 40 O 5.144872 7.768873 21.414971 ( 0.0000, 0.0000, 0.0000) 41 O -0.007819 6.118765 25.824352 ( 0.0000, 0.0000, 0.0000) 42 O 4.410609 7.769418 24.615170 ( 0.0000, 0.0000, 0.0000) 43 O 1.964824 7.767266 24.606354 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004425 -0.004958 21.433941 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202554 1.549363 21.454405 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186954 -0.032529 24.867789 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010046 1.514253 24.688324 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003916 3.106812 21.414145 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202863 4.666674 21.455280 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187468 3.105130 24.826025 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.009269 4.695956 24.689971 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004386 6.217372 21.433471 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203673 7.769415 21.456283 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.187977 6.244147 24.871642 ( 0.0000, 0.0000, 0.0000) 70 O 3.187768 6.172317 26.559613 ( 0.0000, 0.0000, 0.0000) 71 O 3.183484 3.085382 26.524035 ( 0.0000, 0.0000, 0.0000) 72 O 3.184372 0.048284 26.555453 ( 0.0000, 0.0000, 0.0000) 73 O 1.968604 1.539455 24.613376 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.008681 7.768237 24.599764 ( 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 01:23:15 -2.72 +inf -531.248638 3 1 +0.1717 iter: 2 01:24:16 -1.84 -2.24 -586.760142 3 1 +0.1751 iter: 3 01:25:17 -1.96 -1.31 -530.530509 3 1 +0.5683 iter: 4 01:26:18 -2.72 -2.65 -530.619064 4 1 +0.3803 iter: 5 01:27:19 -3.27 -2.82 -530.663454 3 1 +0.4294 iter: 6 01:28:20 -3.56 -2.94 -530.662761 3 1 +0.4227 iter: 7 01:29:21 -3.91 -3.17 -530.662748 2 1 +0.4106 iter: 8 01:30:22 -4.63 -3.57 -530.661231 2 1 +0.4213 iter: 9 01:31:22 -4.75 -3.33 -530.670387 2 1 +0.4019 iter: 10 01:32:23 -5.25 -3.44 -530.667118 3 1 +0.3897 iter: 11 01:33:24 -5.62 -3.43 -530.666351 3 1 +0.4069 iter: 12 01:34:25 -5.57 -3.68 -530.667068 3 1 +0.4043 iter: 13 01:35:26 -5.55 -3.61 -530.665368 2 1 +0.4068 iter: 14 01:36:26 -5.56 -3.77 -530.660590 2 1 +0.4245 iter: 15 01:37:27 -5.90 -3.67 -530.664263 2 1 +0.4205 iter: 16 01:38:28 -6.48 -4.16 -530.663379 2 1 +0.4210 iter: 17 01:39:29 -6.69 -4.29 -530.663433 2 1 +0.4275 iter: 18 01:40:29 -7.01 -4.10 -530.663458 2 1 +0.4265 iter: 19 01:41:30 -7.30 -4.39 -530.663555 2 1 +0.4284 iter: 20 01:42:31 -7.17 -4.42 -530.663447 2 1 +0.4321 iter: 21 01:43:32 -7.18 -4.38 -530.664835 2 1 +0.4320 iter: 22 01:44:34 -7.01 -4.33 -530.663970 2 1 +0.4356 iter: 23 01:45:35 -7.08 -4.78 -530.664021 2 1 +0.4394 iter: 24 01:46:36 -7.28 -4.49 -530.664320 2 1 +0.4388 iter: 25 01:47:37 -7.65 -4.68 -530.664267 2 1 +0.4404 Converged after 25 iterations. Dipole moment: (-56.694541, -59.233105, -0.420147) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.431049) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001679) 1 O ( 0.000000, 0.000000, 0.023604) 2 O ( 0.000000, 0.000000, -0.007436) 3 O ( 0.000000, 0.000000, -0.007466) 4 O ( 0.000000, 0.000000, -0.002380) 5 O ( 0.000000, 0.000000, -0.000341) 6 O ( 0.000000, 0.000000, -0.000987) 7 O ( 0.000000, 0.000000, -0.000941) 8 O ( 0.000000, 0.000000, 0.033456) 9 O ( 0.000000, 0.000000, 0.001469) 10 O ( 0.000000, 0.000000, 0.004269) 11 O ( 0.000000, 0.000000, 0.004606) 12 O ( 0.000000, 0.000000, -0.266498) 13 O ( 0.000000, 0.000000, -0.008386) 14 O ( 0.000000, 0.000000, 0.002950) 15 O ( 0.000000, 0.000000, 0.023717) 16 O ( 0.000000, 0.000000, -0.007440) 17 O ( 0.000000, 0.000000, -0.007474) 18 O ( 0.000000, 0.000000, -0.001971) 19 O ( 0.000000, 0.000000, -0.007260) 20 O ( 0.000000, 0.000000, -0.000982) 21 O ( 0.000000, 0.000000, -0.000941) 22 O ( 0.000000, 0.000000, 0.026025) 23 O ( 0.000000, 0.000000, 0.002676) 24 O ( 0.000000, 0.000000, 0.004329) 25 O ( 0.000000, 0.000000, 0.004676) 26 O ( 0.000000, 0.000000, -0.105238) 27 O ( 0.000000, 0.000000, -0.008168) 28 O ( 0.000000, 0.000000, -0.008132) 29 O ( 0.000000, 0.000000, 0.001656) 30 O ( 0.000000, 0.000000, 0.023594) 31 O ( 0.000000, 0.000000, -0.006903) 32 O ( 0.000000, 0.000000, -0.006925) 33 O ( 0.000000, 0.000000, -0.002539) 34 O ( 0.000000, 0.000000, -0.000311) 35 O ( 0.000000, 0.000000, -0.001006) 36 O ( 0.000000, 0.000000, -0.000944) 37 O ( 0.000000, 0.000000, 0.033719) 38 O ( 0.000000, 0.000000, 0.001520) 39 O ( 0.000000, 0.000000, -0.003720) 40 O ( 0.000000, 0.000000, -0.003431) 41 O ( 0.000000, 0.000000, -0.265325) 42 O ( 0.000000, 0.000000, 0.012158) 43 O ( 0.000000, 0.000000, 0.012052) 44 O ( 0.000000, 0.000000, 0.131147) 45 O ( 0.000000, 0.000000, 0.131004) 46 O ( 0.000000, 0.000000, 0.131464) 47 Ru ( 0.000000, 0.000000, -0.106540) 48 Ru ( 0.000000, 0.000000, 0.530568) 49 Ru ( 0.000000, 0.000000, -0.074695) 50 Ru ( 0.000000, 0.000000, 0.004093) 51 Ru ( 0.000000, 0.000000, -0.068950) 52 Ru ( 0.000000, 0.000000, 0.005030) 53 Ru ( 0.000000, 0.000000, 0.046994) 54 Ru ( 0.000000, 0.000000, -0.839529) 55 Ru ( 0.000000, 0.000000, -0.112206) 56 Ru ( 0.000000, 0.000000, 0.533003) 57 Ru ( 0.000000, 0.000000, -0.076768) 58 Ru ( 0.000000, 0.000000, 0.004312) 59 Ru ( 0.000000, 0.000000, 0.239599) 60 Ru ( 0.000000, 0.000000, 0.005578) 61 Ru ( 0.000000, 0.000000, 0.008921) 62 Ru ( 0.000000, 0.000000, -0.833148) 63 Ru ( 0.000000, 0.000000, -0.107194) 64 Ru ( 0.000000, 0.000000, 0.533368) 65 Ru ( 0.000000, 0.000000, -0.074875) 66 Ru ( 0.000000, 0.000000, 0.036245) 67 Ru ( 0.000000, 0.000000, -0.070396) 68 Ru ( 0.000000, 0.000000, 0.076653) 69 Ru ( 0.000000, 0.000000, 0.048495) 70 O ( 0.000000, 0.000000, 0.019572) 71 O ( 0.000000, 0.000000, -0.015122) 72 O ( 0.000000, 0.000000, 0.018848) 73 O ( 0.000000, 0.000000, -0.008430) 74 Ni ( 0.000000, 0.000000, 0.909167) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +398.632460 Potential: -563.247952 External: +0.000000 XC: -389.374250 Entropy (-ST): -1.725278 Local: +24.188115 -------------------------- Free energy: -531.526906 Extrapolated: -530.664267 Dipole-layer corrected work functions: 5.656677, 6.931368 eV Spin contamination: 3.675180 electrons Fermi level: -6.29402 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34367 0.20721 -6.34282 0.20654 0 344 -6.32125 0.18922 -6.28997 0.16329 0 345 -6.29677 0.16896 -6.25147 0.13173 0 346 -6.22535 0.11158 -6.23136 0.11609 1 343 -6.35430 0.21543 -6.35811 0.21832 1 344 -6.34773 0.21038 -6.30258 0.17379 1 345 -6.30760 0.17797 -6.27359 0.14970 1 346 -6.27658 0.15217 -6.22360 0.11029 No gap Forces in eV/Ang: 0 O 0.00117 0.01143 -0.36028 1 O -0.00174 0.00257 0.43546 2 O -0.47308 0.00064 -0.66982 3 O 0.47223 0.00070 -0.67019 4 O 0.00263 -0.00113 0.00107 5 O 0.01560 0.03749 0.44258 6 O -0.03576 0.00760 -0.05305 7 O 0.03873 0.00618 -0.04143 8 O -0.00416 0.01769 -0.01698 9 O 0.00087 -0.00725 -0.02481 10 O 0.01977 0.02197 -0.03388 11 O -0.02022 0.01610 -0.03150 12 O 0.02052 0.04511 0.00596 13 O 0.01439 0.01088 0.01965 14 O 0.00144 -0.00120 -0.32213 15 O -0.00101 -0.00064 0.42398 16 O -0.47346 -0.00060 -0.67003 17 O 0.47258 -0.00068 -0.67043 18 O -0.00049 -0.00163 -0.02804 19 O 0.01648 -0.00676 0.17039 20 O -0.03397 -0.01034 -0.05539 21 O 0.03726 -0.00823 -0.04290 22 O 0.00494 0.00143 -0.02181 23 O -0.00053 0.00020 0.03733 24 O 0.02286 -0.01829 -0.03575 25 O -0.02265 -0.00957 -0.03076 26 O -0.00844 -0.00043 0.06102 27 O 0.01216 -0.01849 -0.00282 28 O 0.00296 0.01373 0.03148 29 O 0.00127 -0.01382 -0.36034 30 O -0.00218 -0.00080 0.43667 31 O -0.46602 -0.00020 -0.67335 32 O 0.46526 -0.00017 -0.67394 33 O -0.00257 -0.00161 0.00191 34 O 0.01566 -0.05352 0.44015 35 O -0.03009 0.00053 -0.05407 36 O 0.03332 -0.00004 -0.04136 37 O -0.00812 -0.00887 -0.01316 38 O -0.00089 0.00100 -0.02818 39 O -0.05644 -0.00291 -0.01925 40 O 0.04903 -0.00490 -0.01285 41 O 0.00770 -0.04910 0.00053 42 O -0.00655 -0.00132 0.00333 43 O 0.02528 0.00694 0.00873 44 O -0.00034 0.00048 1.48544 45 O -0.00038 0.00040 1.48641 46 O -0.00029 -0.00021 1.48589 47 Ru 0.00047 0.00166 1.65967 48 Ru 0.00205 -0.00545 -2.42549 49 Ru 0.00650 -0.01978 0.45643 50 Ru -0.00997 -0.03751 -0.35206 51 Ru -0.00800 0.03845 -0.01365 52 Ru -0.00556 0.00603 0.00303 53 Ru 0.00753 -0.00076 -0.01107 54 Ru 0.00901 -0.05422 -0.04709 55 Ru 0.00072 0.00008 1.64686 56 Ru 0.00223 0.00491 -2.42847 57 Ru 0.00416 0.00107 0.49443 58 Ru -0.01031 0.03977 -0.35389 59 Ru -0.00568 -0.00223 -0.03688 60 Ru -0.00497 -0.01149 0.00296 61 Ru 0.01181 0.00285 -0.03449 62 Ru 0.00623 0.04850 -0.04998 63 Ru 0.00048 -0.00184 1.65977 64 Ru 0.00228 0.00036 -2.43046 65 Ru 0.00772 0.01141 0.44639 66 Ru -0.00888 0.00256 -0.38329 67 Ru -0.00750 -0.03888 -0.00345 68 Ru -0.00489 -0.00223 0.03241 69 Ru 0.00006 -0.00189 -0.00255 70 O -0.00820 0.05629 0.01692 71 O -0.01525 0.01013 -0.05098 72 O -0.00400 -0.04865 0.00575 73 O 0.01568 0.01534 0.02072 74 Ni -0.00446 0.00603 0.20902 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O 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 3.203145 0.000254 20.174554 ( 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 -0.005719 0.037524 23.333498 ( 0.0000, 0.0000, 0.0000) 9 O 3.199547 0.003427 22.707362 ( 0.0000, 0.0000, 0.0000) 10 O 1.246150 1.558858 21.411508 ( 0.0000, 0.0000, 0.0000) 11 O 5.156809 1.558794 21.407491 ( 0.0000, 0.0000, 0.0000) 12 O -0.011549 0.098089 25.826317 ( 0.0000, 0.0000, 0.0000) 13 O 4.407988 1.540324 24.623200 ( 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 3.201597 3.107824 20.177880 ( 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 -0.004014 3.107374 23.354527 ( 0.0000, 0.0000, 0.0000) 23 O 3.199112 3.106897 22.717077 ( 0.0000, 0.0000, 0.0000) 24 O 1.247007 4.653627 21.411488 ( 0.0000, 0.0000, 0.0000) 25 O 5.156393 4.654039 21.407144 ( 0.0000, 0.0000, 0.0000) 26 O -0.006752 3.105202 25.773360 ( 0.0000, 0.0000, 0.0000) 27 O 4.406101 4.669698 24.630894 ( 0.0000, 0.0000, 0.0000) 28 O 1.971925 4.672038 24.627010 ( 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 3.203494 6.214791 20.172708 ( 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 -0.005964 6.173346 23.333892 ( 0.0000, 0.0000, 0.0000) 38 O 3.200788 6.209774 22.710949 ( 0.0000, 0.0000, 0.0000) 39 O 1.258192 7.768138 21.412457 ( 0.0000, 0.0000, 0.0000) 40 O 5.146478 7.768637 21.415667 ( 0.0000, 0.0000, 0.0000) 41 O -0.008227 6.112782 25.826137 ( 0.0000, 0.0000, 0.0000) 42 O 4.411021 7.769300 24.612238 ( 0.0000, 0.0000, 0.0000) 43 O 1.964823 7.767286 24.603810 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004147 -0.003525 21.430337 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202258 1.549517 21.454200 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187351 -0.032623 24.869222 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.009713 1.513464 24.687257 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003602 3.106695 21.413169 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202582 4.666340 21.455171 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187978 3.105058 24.823834 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008975 4.696547 24.689011 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004109 6.215775 21.430044 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203492 7.769306 21.457062 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.188253 6.243949 24.873256 ( 0.0000, 0.0000, 0.0000) 70 O 3.187267 6.173658 26.561507 ( 0.0000, 0.0000, 0.0000) 71 O 3.182843 3.085770 26.521643 ( 0.0000, 0.0000, 0.0000) 72 O 3.184028 0.047177 26.557103 ( 0.0000, 0.0000, 0.0000) 73 O 1.969618 1.538310 24.614250 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.008454 7.768320 24.607562 ( 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 01:49:56 -3.08 +inf -530.676110 2 1 +0.5226 iter: 2 01:50:56 -3.72 -3.23 -530.750338 2 1 +0.6011 iter: 3 01:51:51 -3.99 -2.54 -530.700887 2 1 +0.4678 iter: 4 01:52:51 -4.54 -2.94 -530.666819 2 1 +0.4855 iter: 5 01:53:51 -5.38 -3.69 -530.668058 2 1 +0.4855 iter: 6 01:54:52 -5.40 -3.71 -530.665347 2 1 +0.5001 iter: 7 01:55:54 -5.74 -3.57 -530.665470 2 1 +0.4944 iter: 8 01:56:55 -6.12 -3.91 -530.668616 3 1 +0.4981 iter: 9 01:57:56 -6.10 -3.88 -530.668152 2 1 +0.4937 iter: 10 01:58:57 -6.07 -3.90 -530.666171 2 1 +0.4985 iter: 11 01:59:58 -5.97 -4.11 -530.668372 2 1 +0.4970 iter: 12 02:00:59 -6.21 -3.98 -530.666531 2 1 +0.5020 iter: 13 02:02:00 -6.74 -4.29 -530.667132 2 1 +0.5009 iter: 14 02:03:01 -7.19 -4.38 -530.666867 2 1 +0.5033 iter: 15 02:04:02 -7.69 -4.49 -530.666982 2 1 +0.5028 Converged after 15 iterations. Dipole moment: (-56.644179, -59.753765, -0.419215) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.493720) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001622) 1 O ( 0.000000, 0.000000, 0.023671) 2 O ( 0.000000, 0.000000, -0.007750) 3 O ( 0.000000, 0.000000, -0.007780) 4 O ( 0.000000, 0.000000, -0.002341) 5 O ( 0.000000, 0.000000, -0.000337) 6 O ( 0.000000, 0.000000, -0.001003) 7 O ( 0.000000, 0.000000, -0.000961) 8 O ( 0.000000, 0.000000, 0.035909) 9 O ( 0.000000, 0.000000, 0.001652) 10 O ( 0.000000, 0.000000, 0.004249) 11 O ( 0.000000, 0.000000, 0.004582) 12 O ( 0.000000, 0.000000, -0.265654) 13 O ( 0.000000, 0.000000, -0.008259) 14 O ( 0.000000, 0.000000, 0.002848) 15 O ( 0.000000, 0.000000, 0.023782) 16 O ( 0.000000, 0.000000, -0.007754) 17 O ( 0.000000, 0.000000, -0.007787) 18 O ( 0.000000, 0.000000, -0.001952) 19 O ( 0.000000, 0.000000, -0.007258) 20 O ( 0.000000, 0.000000, -0.000998) 21 O ( 0.000000, 0.000000, -0.000959) 22 O ( 0.000000, 0.000000, 0.026390) 23 O ( 0.000000, 0.000000, 0.002775) 24 O ( 0.000000, 0.000000, 0.004310) 25 O ( 0.000000, 0.000000, 0.004636) 26 O ( 0.000000, 0.000000, -0.101352) 27 O ( 0.000000, 0.000000, -0.008019) 28 O ( 0.000000, 0.000000, -0.008027) 29 O ( 0.000000, 0.000000, 0.001603) 30 O ( 0.000000, 0.000000, 0.023660) 31 O ( 0.000000, 0.000000, -0.007257) 32 O ( 0.000000, 0.000000, -0.007280) 33 O ( 0.000000, 0.000000, -0.002499) 34 O ( 0.000000, 0.000000, -0.000295) 35 O ( 0.000000, 0.000000, -0.001027) 36 O ( 0.000000, 0.000000, -0.000966) 37 O ( 0.000000, 0.000000, 0.036106) 38 O ( 0.000000, 0.000000, 0.001724) 39 O ( 0.000000, 0.000000, -0.003487) 40 O ( 0.000000, 0.000000, -0.003212) 41 O ( 0.000000, 0.000000, -0.264584) 42 O ( 0.000000, 0.000000, 0.012016) 43 O ( 0.000000, 0.000000, 0.011898) 44 O ( 0.000000, 0.000000, 0.132252) 45 O ( 0.000000, 0.000000, 0.132152) 46 O ( 0.000000, 0.000000, 0.132562) 47 Ru ( 0.000000, 0.000000, -0.111715) 48 Ru ( 0.000000, 0.000000, 0.535749) 49 Ru ( 0.000000, 0.000000, -0.075859) 50 Ru ( 0.000000, 0.000000, 0.004489) 51 Ru ( 0.000000, 0.000000, -0.063926) 52 Ru ( 0.000000, 0.000000, 0.006876) 53 Ru ( 0.000000, 0.000000, 0.046584) 54 Ru ( 0.000000, 0.000000, -0.833092) 55 Ru ( 0.000000, 0.000000, -0.115483) 56 Ru ( 0.000000, 0.000000, 0.538121) 57 Ru ( 0.000000, 0.000000, -0.078103) 58 Ru ( 0.000000, 0.000000, 0.004698) 59 Ru ( 0.000000, 0.000000, 0.238103) 60 Ru ( 0.000000, 0.000000, 0.007628) 61 Ru ( 0.000000, 0.000000, 0.009062) 62 Ru ( 0.000000, 0.000000, -0.827421) 63 Ru ( 0.000000, 0.000000, -0.112321) 64 Ru ( 0.000000, 0.000000, 0.538353) 65 Ru ( 0.000000, 0.000000, -0.076035) 66 Ru ( 0.000000, 0.000000, 0.037253) 67 Ru ( 0.000000, 0.000000, -0.065412) 68 Ru ( 0.000000, 0.000000, 0.075216) 69 Ru ( 0.000000, 0.000000, 0.047864) 70 O ( 0.000000, 0.000000, 0.019476) 71 O ( 0.000000, 0.000000, -0.014920) 72 O ( 0.000000, 0.000000, 0.018880) 73 O ( 0.000000, 0.000000, -0.008308) 74 Ni ( 0.000000, 0.000000, 0.928275) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +398.918724 Potential: -563.483260 External: +0.000000 XC: -389.425565 Entropy (-ST): -1.725642 Local: +24.185940 -------------------------- Free energy: -531.529803 Extrapolated: -530.666982 Dipole-layer corrected work functions: 5.656010, 6.927873 eV Spin contamination: 3.658147 electrons Fermi level: -6.29194 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34340 0.20863 -6.33974 0.20576 0 344 -6.32337 0.19264 -6.28038 0.15704 0 345 -6.29412 0.16848 -6.24658 0.12950 0 346 -6.22190 0.11057 -6.22937 0.11616 1 343 -6.35838 0.22008 -6.34962 0.21344 1 344 -6.34687 0.21132 -6.30029 0.17362 1 345 -6.30711 0.17928 -6.27090 0.14920 1 346 -6.27571 0.15317 -6.22183 0.11052 No gap Forces in eV/Ang: 0 O 0.00108 0.01111 -0.35690 1 O -0.00188 0.00166 0.43500 2 O -0.47364 0.00027 -0.66885 3 O 0.47280 0.00032 -0.66923 4 O 0.00146 -0.01035 0.01278 5 O 0.01426 0.03939 0.42571 6 O -0.03503 0.00716 -0.05519 7 O 0.03808 0.00541 -0.04364 8 O -0.00451 -0.03226 -0.04791 9 O 0.00011 -0.00333 -0.02212 10 O 0.01211 0.01303 -0.03488 11 O -0.01016 0.01093 -0.02862 12 O 0.02481 0.01230 0.03720 13 O 0.00484 0.01075 0.01236 14 O 0.00136 -0.00128 -0.31922 15 O -0.00102 -0.00060 0.42379 16 O -0.47400 -0.00026 -0.66906 17 O 0.47317 -0.00033 -0.66947 18 O 0.00262 -0.00229 -0.02266 19 O 0.01515 -0.00660 0.15490 20 O -0.03328 -0.00984 -0.05730 21 O 0.03657 -0.00775 -0.04540 22 O 0.00969 0.00250 -0.01261 23 O -0.00095 0.00110 0.03637 24 O 0.01263 -0.00611 -0.03640 25 O -0.01180 -0.00260 -0.02744 26 O -0.01048 -0.00353 0.02235 27 O 0.01478 -0.02558 -0.00883 28 O -0.00335 -0.00825 0.01251 29 O 0.00115 -0.01368 -0.35708 30 O -0.00213 0.00010 0.43616 31 O -0.46624 -0.00018 -0.67233 32 O 0.46551 -0.00015 -0.67293 33 O -0.00289 0.00761 0.01355 34 O 0.01422 -0.05659 0.42395 35 O -0.03062 0.00029 -0.05248 36 O 0.03399 0.00010 -0.04054 37 O -0.00718 0.00368 -0.05489 38 O -0.00317 -0.00145 -0.02274 39 O -0.03047 -0.00204 -0.00121 40 O 0.03074 -0.00392 -0.01685 41 O -0.00919 0.00129 0.04843 42 O 0.00697 -0.00390 0.03810 43 O 0.01890 0.00770 0.05211 44 O -0.00031 0.00019 1.48683 45 O -0.00035 0.00040 1.48795 46 O -0.00030 0.00011 1.48728 47 Ru 0.00043 0.00157 1.65999 48 Ru 0.00206 -0.00609 -2.42533 49 Ru 0.00709 -0.01973 0.45566 50 Ru -0.00983 -0.03329 -0.36204 51 Ru -0.00650 0.03133 0.08008 52 Ru -0.00399 0.01803 0.00276 53 Ru 0.01088 -0.02318 -0.01480 54 Ru 0.01689 -0.00286 -0.03818 55 Ru 0.00071 0.00005 1.64774 56 Ru 0.00214 0.00553 -2.42826 57 Ru 0.00452 0.00095 0.48816 58 Ru -0.01009 0.03593 -0.36323 59 Ru -0.00383 0.00238 -0.02335 60 Ru -0.00343 -0.02360 0.00039 61 Ru 0.01177 0.00735 -0.03630 62 Ru 0.00756 -0.00516 -0.05154 63 Ru 0.00044 -0.00175 1.66018 64 Ru 0.00224 0.00037 -2.43013 65 Ru 0.00782 0.01121 0.44599 66 Ru -0.00837 0.00226 -0.39453 67 Ru -0.00499 -0.03176 0.09301 68 Ru -0.00788 -0.00191 0.00960 69 Ru 0.00286 0.03018 -0.00295 70 O -0.00043 0.07771 0.00299 71 O -0.01423 0.01061 -0.02690 72 O 0.00106 -0.06681 -0.00973 73 O 0.01034 0.02321 0.01189 74 Ni -0.00755 0.00688 0.13070 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O 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 3.203233 0.000141 20.174505 ( 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 -0.006032 0.039385 23.332620 ( 0.0000, 0.0000, 0.0000) 9 O 3.199528 0.003272 22.706006 ( 0.0000, 0.0000, 0.0000) 10 O 1.246810 1.560009 21.410139 ( 0.0000, 0.0000, 0.0000) 11 O 5.156023 1.559730 21.406164 ( 0.0000, 0.0000, 0.0000) 12 O -0.011272 0.100958 25.827730 ( 0.0000, 0.0000, 0.0000) 13 O 4.408560 1.540149 24.624018 ( 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 3.201591 3.107758 20.176856 ( 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 -0.003769 3.107425 23.353738 ( 0.0000, 0.0000, 0.0000) 23 O 3.199058 3.106891 22.718585 ( 0.0000, 0.0000, 0.0000) 24 O 1.247714 4.652574 21.410134 ( 0.0000, 0.0000, 0.0000) 25 O 5.155527 4.653299 21.405906 ( 0.0000, 0.0000, 0.0000) 26 O -0.006788 3.105153 25.772944 ( 0.0000, 0.0000, 0.0000) 27 O 4.406397 4.669723 24.630726 ( 0.0000, 0.0000, 0.0000) 28 O 1.972211 4.673074 24.628265 ( 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 3.203341 6.214758 20.172687 ( 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 -0.006197 6.171247 23.333336 ( 0.0000, 0.0000, 0.0000) 38 O 3.200694 6.209659 22.709555 ( 0.0000, 0.0000, 0.0000) 39 O 1.256197 7.768031 21.412250 ( 0.0000, 0.0000, 0.0000) 40 O 5.148091 7.768429 21.415812 ( 0.0000, 0.0000, 0.0000) 41 O -0.008772 6.109665 25.827598 ( 0.0000, 0.0000, 0.0000) 42 O 4.411407 7.769155 24.611344 ( 0.0000, 0.0000, 0.0000) 43 O 1.965107 7.767430 24.603381 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003875 -0.002226 21.429434 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202016 1.549976 21.454133 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187795 -0.032926 24.869767 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.009215 1.513188 24.685940 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003355 3.106687 21.412061 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202361 4.665672 21.455110 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.188489 3.105144 24.821885 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008679 4.696574 24.687521 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003864 6.214365 21.429471 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203246 7.769208 21.457685 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.188495 6.244226 24.874132 ( 0.0000, 0.0000, 0.0000) 70 O 3.186973 6.176001 26.562510 ( 0.0000, 0.0000, 0.0000) 71 O 3.182207 3.086190 26.519776 ( 0.0000, 0.0000, 0.0000) 72 O 3.183850 0.045194 26.557738 ( 0.0000, 0.0000, 0.0000) 73 O 1.970345 1.538115 24.614947 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.008460 7.768504 24.615234 ( 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 02:06:22 -3.35 +inf -530.689323 3 1 +0.6024 iter: 2 02:07:23 -2.93 -2.82 -534.297361 3 1 +0.3014 iter: 3 02:08:24 -2.87 -1.84 -530.626864 3 1 +0.3573 iter: 4 02:09:26 -3.55 -2.91 -530.658039 3 1 +0.4242 iter: 5 02:10:27 -3.79 -3.24 -530.664353 2 1 +0.4876 iter: 6 02:11:28 -4.16 -3.75 -530.665795 3 1 +0.5060 iter: 7 02:12:30 -4.64 -3.82 -530.669241 2 1 +0.5209 iter: 8 02:13:31 -5.11 -3.97 -530.668172 2 1 +0.5257 iter: 9 02:14:32 -5.61 -4.06 -530.668197 2 1 +0.5307 iter: 10 02:15:34 -5.87 -4.06 -530.673878 2 1 +0.5169 iter: 11 02:16:35 -5.91 -3.48 -530.668930 2 1 +0.5273 iter: 12 02:17:37 -6.20 -4.22 -530.669385 2 1 +0.5293 iter: 13 02:18:38 -6.33 -4.09 -530.669011 2 1 +0.5342 iter: 14 02:19:39 -6.84 -4.51 -530.669043 2 1 +0.5341 iter: 15 02:20:40 -7.03 -4.42 -530.668626 2 1 +0.5367 iter: 16 02:21:41 -7.54 -4.66 -530.669127 2 1 +0.5374 Converged after 16 iterations. Dipole moment: (-56.609925, -59.887748, -0.419346) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.529378) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001548) 1 O ( 0.000000, 0.000000, 0.023743) 2 O ( 0.000000, 0.000000, -0.007859) 3 O ( 0.000000, 0.000000, -0.007890) 4 O ( 0.000000, 0.000000, -0.002329) 5 O ( 0.000000, 0.000000, -0.000281) 6 O ( 0.000000, 0.000000, -0.001010) 7 O ( 0.000000, 0.000000, -0.000972) 8 O ( 0.000000, 0.000000, 0.037474) 9 O ( 0.000000, 0.000000, 0.001886) 10 O ( 0.000000, 0.000000, 0.004243) 11 O ( 0.000000, 0.000000, 0.004568) 12 O ( 0.000000, 0.000000, -0.263794) 13 O ( 0.000000, 0.000000, -0.008148) 14 O ( 0.000000, 0.000000, 0.002722) 15 O ( 0.000000, 0.000000, 0.023855) 16 O ( 0.000000, 0.000000, -0.007863) 17 O ( 0.000000, 0.000000, -0.007896) 18 O ( 0.000000, 0.000000, -0.001978) 19 O ( 0.000000, 0.000000, -0.007196) 20 O ( 0.000000, 0.000000, -0.001004) 21 O ( 0.000000, 0.000000, -0.000968) 22 O ( 0.000000, 0.000000, 0.026312) 23 O ( 0.000000, 0.000000, 0.002917) 24 O ( 0.000000, 0.000000, 0.004305) 25 O ( 0.000000, 0.000000, 0.004608) 26 O ( 0.000000, 0.000000, -0.097625) 27 O ( 0.000000, 0.000000, -0.007874) 28 O ( 0.000000, 0.000000, -0.007924) 29 O ( 0.000000, 0.000000, 0.001535) 30 O ( 0.000000, 0.000000, 0.023730) 31 O ( 0.000000, 0.000000, -0.007402) 32 O ( 0.000000, 0.000000, -0.007424) 33 O ( 0.000000, 0.000000, -0.002484) 34 O ( 0.000000, 0.000000, -0.000234) 35 O ( 0.000000, 0.000000, -0.001039) 36 O ( 0.000000, 0.000000, -0.000984) 37 O ( 0.000000, 0.000000, 0.037642) 38 O ( 0.000000, 0.000000, 0.001988) 39 O ( 0.000000, 0.000000, -0.003225) 40 O ( 0.000000, 0.000000, -0.002972) 41 O ( 0.000000, 0.000000, -0.262906) 42 O ( 0.000000, 0.000000, 0.011873) 43 O ( 0.000000, 0.000000, 0.011725) 44 O ( 0.000000, 0.000000, 0.131614) 45 O ( 0.000000, 0.000000, 0.131624) 46 O ( 0.000000, 0.000000, 0.131919) 47 Ru ( 0.000000, 0.000000, -0.114508) 48 Ru ( 0.000000, 0.000000, 0.535491) 49 Ru ( 0.000000, 0.000000, -0.076257) 50 Ru ( 0.000000, 0.000000, 0.004769) 51 Ru ( 0.000000, 0.000000, -0.058726) 52 Ru ( 0.000000, 0.000000, 0.008472) 53 Ru ( 0.000000, 0.000000, 0.045525) 54 Ru ( 0.000000, 0.000000, -0.825939) 55 Ru ( 0.000000, 0.000000, -0.116813) 56 Ru ( 0.000000, 0.000000, 0.537808) 57 Ru ( 0.000000, 0.000000, -0.078601) 58 Ru ( 0.000000, 0.000000, 0.004976) 59 Ru ( 0.000000, 0.000000, 0.235647) 60 Ru ( 0.000000, 0.000000, 0.009447) 61 Ru ( 0.000000, 0.000000, 0.009132) 62 Ru ( 0.000000, 0.000000, -0.820822) 63 Ru ( 0.000000, 0.000000, -0.115056) 64 Ru ( 0.000000, 0.000000, 0.537382) 65 Ru ( 0.000000, 0.000000, -0.076433) 66 Ru ( 0.000000, 0.000000, 0.037819) 67 Ru ( 0.000000, 0.000000, -0.060165) 68 Ru ( 0.000000, 0.000000, 0.073662) 69 Ru ( 0.000000, 0.000000, 0.046628) 70 O ( 0.000000, 0.000000, 0.018704) 71 O ( 0.000000, 0.000000, -0.015039) 72 O ( 0.000000, 0.000000, 0.018239) 73 O ( 0.000000, 0.000000, -0.008207) 74 Ni ( 0.000000, 0.000000, 0.941867) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +399.099681 Potential: -563.640235 External: +0.000000 XC: -389.452190 Entropy (-ST): -1.725467 Local: +24.186350 -------------------------- Free energy: -531.531860 Extrapolated: -530.669127 Dipole-layer corrected work functions: 5.656406, 6.928665 eV Spin contamination: 3.633635 electrons Fermi level: -6.29254 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34487 0.20931 -6.33983 0.20536 0 344 -6.32686 0.19499 -6.27669 0.15349 0 345 -6.29422 0.16807 -6.24553 0.12820 0 346 -6.22158 0.10990 -6.22983 0.11606 1 343 -6.36373 0.22361 -6.34677 0.21079 1 344 -6.34814 0.21185 -6.30065 0.17342 1 345 -6.30813 0.17963 -6.27115 0.14892 1 346 -6.27661 0.15342 -6.22214 0.11031 No gap Forces in eV/Ang: 0 O 0.00102 0.01104 -0.35851 1 O -0.00202 0.00087 0.43388 2 O -0.47362 0.00038 -0.66901 3 O 0.47279 0.00043 -0.66941 4 O 0.00029 -0.00998 0.01924 5 O 0.01378 0.04110 0.42218 6 O -0.03471 0.00679 -0.05676 7 O 0.03772 0.00495 -0.04523 8 O -0.00265 -0.02855 -0.03486 9 O -0.00022 -0.00152 -0.01487 10 O 0.00454 0.00725 -0.02685 11 O -0.00221 0.00673 -0.01758 12 O 0.01832 0.01770 0.03924 13 O 0.00135 0.00002 0.00490 14 O 0.00130 -0.00120 -0.32007 15 O -0.00107 -0.00056 0.42341 16 O -0.47399 -0.00038 -0.66922 17 O 0.47320 -0.00045 -0.66962 18 O 0.00475 -0.00239 -0.02331 19 O 0.01421 -0.00627 0.14086 20 O -0.03303 -0.00950 -0.05872 21 O 0.03622 -0.00749 -0.04712 22 O 0.01078 0.00019 -0.01089 23 O -0.00075 0.00102 0.03157 24 O 0.00553 0.00072 -0.03018 25 O -0.00472 0.00046 -0.01840 26 O -0.00927 -0.00396 -0.00034 27 O 0.00827 -0.01221 -0.01062 28 O -0.00299 -0.00686 -0.00045 29 O 0.00106 -0.01371 -0.35875 30 O -0.00211 0.00088 0.43497 31 O -0.46588 -0.00016 -0.67228 32 O 0.46517 -0.00014 -0.67288 33 O -0.00266 0.00732 0.01943 34 O 0.01373 -0.05862 0.42158 35 O -0.03107 0.00014 -0.05346 36 O 0.03430 0.00011 -0.04156 37 O -0.00534 -0.00329 -0.04261 38 O -0.00402 -0.00211 -0.01250 39 O -0.00918 -0.00151 0.01238 40 O 0.00917 -0.00247 -0.01635 41 O -0.01817 -0.00420 0.04911 42 O 0.01824 -0.00359 0.04544 43 O 0.00369 0.00529 0.05847 44 O -0.00030 0.00031 1.48602 45 O -0.00033 0.00041 1.48732 46 O -0.00031 -0.00000 1.48646 47 Ru 0.00038 0.00184 1.65964 48 Ru 0.00206 -0.00611 -2.42809 49 Ru 0.00766 -0.01736 0.45684 50 Ru -0.00951 -0.03183 -0.36797 51 Ru -0.00419 0.02020 0.07609 52 Ru -0.00275 0.01550 -0.00650 53 Ru 0.01119 -0.00215 -0.01421 54 Ru 0.01404 -0.00304 -0.00951 55 Ru 0.00068 0.00006 1.64823 56 Ru 0.00207 0.00559 -2.43095 57 Ru 0.00474 0.00070 0.48196 58 Ru -0.00966 0.03505 -0.36857 59 Ru -0.00021 0.00296 -0.01739 60 Ru -0.00257 -0.01889 -0.00892 61 Ru 0.01190 0.00787 -0.01423 62 Ru 0.00723 0.00362 -0.01189 63 Ru 0.00040 -0.00205 1.65987 64 Ru 0.00223 0.00033 -2.43147 65 Ru 0.00776 0.00882 0.44740 66 Ru -0.00775 0.00174 -0.39618 67 Ru -0.00270 -0.01851 0.08361 68 Ru -0.00607 -0.00223 -0.00889 69 Ru 0.00213 0.00857 -0.00235 70 O 0.00659 0.07009 0.00110 71 O -0.01286 0.00962 -0.02358 72 O 0.00610 -0.06394 -0.00842 73 O 0.00745 0.01040 0.00309 74 Ni -0.00518 0.00172 0.07267 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O 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 3.203371 -0.000196 20.174812 ( 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 -0.006597 0.042871 23.330511 ( 0.0000, 0.0000, 0.0000) 9 O 3.199478 0.003050 22.703340 ( 0.0000, 0.0000, 0.0000) 10 O 1.247886 1.562168 21.407364 ( 0.0000, 0.0000, 0.0000) 11 O 5.154741 1.561513 21.403661 ( 0.0000, 0.0000, 0.0000) 12 O -0.010607 0.107305 25.831465 ( 0.0000, 0.0000, 0.0000) 13 O 4.409495 1.539427 24.625492 ( 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 3.201689 3.107599 20.174582 ( 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 -0.003134 3.107457 23.352167 ( 0.0000, 0.0000, 0.0000) 23 O 3.198946 3.106890 22.721723 ( 0.0000, 0.0000, 0.0000) 24 O 1.248906 4.650721 21.407311 ( 0.0000, 0.0000, 0.0000) 25 O 5.154035 4.651949 21.403521 ( 0.0000, 0.0000, 0.0000) 26 O -0.007005 3.104978 25.771319 ( 0.0000, 0.0000, 0.0000) 27 O 4.406862 4.670036 24.630251 ( 0.0000, 0.0000, 0.0000) 28 O 1.972789 4.675059 24.630372 ( 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 3.203009 6.214781 20.173039 ( 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 -0.006661 6.166803 23.331653 ( 0.0000, 0.0000, 0.0000) 38 O 3.200443 6.209350 22.706939 ( 0.0000, 0.0000, 0.0000) 39 O 1.252946 7.767820 21.412354 ( 0.0000, 0.0000, 0.0000) 40 O 5.150626 7.768033 21.415886 ( 0.0000, 0.0000, 0.0000) 41 O -0.010221 6.103059 25.831558 ( 0.0000, 0.0000, 0.0000) 42 O 4.412691 7.768832 24.610207 ( 0.0000, 0.0000, 0.0000) 43 O 1.965341 7.767709 24.603359 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003355 0.000284 21.428900 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201545 1.550972 21.453683 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.188798 -0.033245 24.870739 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.008133 1.512356 24.684091 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002964 3.106718 21.409959 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201921 4.664288 21.454643 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189631 3.105432 24.818470 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.008007 4.697148 24.685561 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003417 6.211721 21.429532 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202734 7.768983 21.458272 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.188963 6.244560 24.875891 ( 0.0000, 0.0000, 0.0000) 70 O 3.186668 6.181084 26.564546 ( 0.0000, 0.0000, 0.0000) 71 O 3.180855 3.087097 26.516000 ( 0.0000, 0.0000, 0.0000) 72 O 3.183711 0.040748 26.559028 ( 0.0000, 0.0000, 0.0000) 73 O 1.971818 1.537473 24.616113 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.008468 7.768737 24.628594 ( 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 02:24:01 -2.84 +inf -530.679506 3 1 +0.6289 iter: 2 02:24:59 -2.93 -2.86 -533.244956 3 1 +0.3529 iter: 3 02:25:55 -2.90 -1.93 -530.652420 3 1 +0.5318 iter: 4 02:26:56 -3.51 -2.85 -530.683022 3 1 +0.5059 iter: 5 02:27:57 -3.96 -3.01 -530.670296 3 1 +0.5566 iter: 6 02:28:58 -4.26 -3.51 -530.668977 3 1 +0.5772 iter: 7 02:29:59 -4.78 -3.68 -530.672177 2 1 +0.5844 iter: 8 02:31:01 -5.17 -3.71 -530.669934 2 1 +0.5885 iter: 9 02:32:02 -5.48 -3.84 -530.669452 2 1 +0.6007 iter: 10 02:33:03 -5.71 -3.69 -530.671986 2 1 +0.5945 iter: 11 02:34:04 -5.74 -3.83 -530.672163 2 1 +0.6005 iter: 12 02:35:05 -6.11 -4.02 -530.670306 2 1 +0.6000 iter: 13 02:36:05 -6.32 -4.12 -530.671316 2 1 +0.6053 iter: 14 02:37:06 -6.54 -4.32 -530.671766 2 1 +0.6049 iter: 15 02:38:07 -6.79 -4.14 -530.670899 2 1 +0.6078 iter: 16 02:39:08 -7.31 -4.37 -530.671026 2 1 +0.6086 iter: 17 02:40:09 -7.45 -4.49 -530.671190 2 1 +0.6105 Converged after 17 iterations. Dipole moment: (-56.545384, -60.120961, -0.418610) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.597326) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001577) 1 O ( 0.000000, 0.000000, 0.023752) 2 O ( 0.000000, 0.000000, -0.007988) 3 O ( 0.000000, 0.000000, -0.008019) 4 O ( 0.000000, 0.000000, -0.002258) 5 O ( 0.000000, 0.000000, -0.000207) 6 O ( 0.000000, 0.000000, -0.000993) 7 O ( 0.000000, 0.000000, -0.000961) 8 O ( 0.000000, 0.000000, 0.039854) 9 O ( 0.000000, 0.000000, 0.002109) 10 O ( 0.000000, 0.000000, 0.004244) 11 O ( 0.000000, 0.000000, 0.004562) 12 O ( 0.000000, 0.000000, -0.260967) 13 O ( 0.000000, 0.000000, -0.008003) 14 O ( 0.000000, 0.000000, 0.002628) 15 O ( 0.000000, 0.000000, 0.023869) 16 O ( 0.000000, 0.000000, -0.007992) 17 O ( 0.000000, 0.000000, -0.008024) 18 O ( 0.000000, 0.000000, -0.002012) 19 O ( 0.000000, 0.000000, -0.007188) 20 O ( 0.000000, 0.000000, -0.000988) 21 O ( 0.000000, 0.000000, -0.000955) 22 O ( 0.000000, 0.000000, 0.026615) 23 O ( 0.000000, 0.000000, 0.003036) 24 O ( 0.000000, 0.000000, 0.004309) 25 O ( 0.000000, 0.000000, 0.004580) 26 O ( 0.000000, 0.000000, -0.093668) 27 O ( 0.000000, 0.000000, -0.007687) 28 O ( 0.000000, 0.000000, -0.007820) 29 O ( 0.000000, 0.000000, 0.001577) 30 O ( 0.000000, 0.000000, 0.023734) 31 O ( 0.000000, 0.000000, -0.007556) 32 O ( 0.000000, 0.000000, -0.007577) 33 O ( 0.000000, 0.000000, -0.002408) 34 O ( 0.000000, 0.000000, -0.000159) 35 O ( 0.000000, 0.000000, -0.001040) 36 O ( 0.000000, 0.000000, -0.000994) 37 O ( 0.000000, 0.000000, 0.039941) 38 O ( 0.000000, 0.000000, 0.002250) 39 O ( 0.000000, 0.000000, -0.002886) 40 O ( 0.000000, 0.000000, -0.002670) 41 O ( 0.000000, 0.000000, -0.260368) 42 O ( 0.000000, 0.000000, 0.011605) 43 O ( 0.000000, 0.000000, 0.011398) 44 O ( 0.000000, 0.000000, 0.131664) 45 O ( 0.000000, 0.000000, 0.131979) 46 O ( 0.000000, 0.000000, 0.131965) 47 Ru ( 0.000000, 0.000000, -0.116613) 48 Ru ( 0.000000, 0.000000, 0.536926) 49 Ru ( 0.000000, 0.000000, -0.076472) 50 Ru ( 0.000000, 0.000000, 0.004948) 51 Ru ( 0.000000, 0.000000, -0.050536) 52 Ru ( 0.000000, 0.000000, 0.010023) 53 Ru ( 0.000000, 0.000000, 0.044204) 54 Ru ( 0.000000, 0.000000, -0.817284) 55 Ru ( 0.000000, 0.000000, -0.117844) 56 Ru ( 0.000000, 0.000000, 0.539190) 57 Ru ( 0.000000, 0.000000, -0.078869) 58 Ru ( 0.000000, 0.000000, 0.005176) 59 Ru ( 0.000000, 0.000000, 0.232925) 60 Ru ( 0.000000, 0.000000, 0.011230) 61 Ru ( 0.000000, 0.000000, 0.009461) 62 Ru ( 0.000000, 0.000000, -0.812225) 63 Ru ( 0.000000, 0.000000, -0.117105) 64 Ru ( 0.000000, 0.000000, 0.536825) 65 Ru ( 0.000000, 0.000000, -0.076666) 66 Ru ( 0.000000, 0.000000, 0.038233) 67 Ru ( 0.000000, 0.000000, -0.051769) 68 Ru ( 0.000000, 0.000000, 0.071440) 69 Ru ( 0.000000, 0.000000, 0.045188) 70 O ( 0.000000, 0.000000, 0.017994) 71 O ( 0.000000, 0.000000, -0.014789) 72 O ( 0.000000, 0.000000, 0.017608) 73 O ( 0.000000, 0.000000, -0.008111) 74 Ni ( 0.000000, 0.000000, 0.958319) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +399.482731 Potential: -563.969131 External: +0.000000 XC: -389.508314 Entropy (-ST): -1.725620 Local: +24.186333 -------------------------- Free energy: -531.534000 Extrapolated: -530.671190 Dipole-layer corrected work functions: 5.656846, 6.926873 eV Spin contamination: 3.587203 electrons Fermi level: -6.29186 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34636 0.21099 -6.33895 0.20520 0 344 -6.33251 0.20008 -6.26786 0.14676 0 345 -6.29288 0.16752 -6.24216 0.12608 0 346 -6.21986 0.10913 -6.22782 0.11505 1 343 -6.37164 0.22984 -6.33835 0.20473 1 344 -6.34885 0.21292 -6.29927 0.17284 1 345 -6.30814 0.18021 -6.26973 0.14830 1 346 -6.27703 0.15433 -6.22024 0.10941 No gap Forces in eV/Ang: 0 O 0.00097 0.01129 -0.35928 1 O -0.00229 -0.00100 0.43357 2 O -0.47422 0.00053 -0.66964 3 O 0.47341 0.00058 -0.67007 4 O -0.00226 -0.01109 0.02614 5 O 0.01298 0.04361 0.41723 6 O -0.03339 0.00536 -0.05874 7 O 0.03641 0.00350 -0.04714 8 O 0.00272 -0.04363 0.00777 9 O -0.00105 0.00699 0.00177 10 O -0.00697 -0.00926 -0.01373 11 O 0.00276 -0.00500 0.00158 12 O -0.00193 -0.01393 0.03948 13 O -0.00216 -0.00869 -0.01106 14 O 0.00119 -0.00092 -0.32028 15 O -0.00121 -0.00050 0.42509 16 O -0.47461 -0.00056 -0.66983 17 O 0.47390 -0.00063 -0.67023 18 O 0.00648 -0.00193 -0.01932 19 O 0.01229 -0.00552 0.11188 20 O -0.03188 -0.00812 -0.06037 21 O 0.03490 -0.00649 -0.04933 22 O 0.00965 -0.00278 -0.00067 23 O 0.00066 -0.00075 0.00461 24 O -0.00596 0.01716 -0.01814 25 O 0.00214 0.00350 -0.00512 26 O -0.00790 -0.00306 -0.03964 27 O 0.00095 0.00557 -0.01040 28 O -0.00535 -0.01902 -0.02843 29 O 0.00094 -0.01414 -0.35956 30 O -0.00206 0.00271 0.43453 31 O -0.46598 -0.00013 -0.67236 32 O 0.46532 -0.00011 -0.67298 33 O -0.00080 0.00855 0.02401 34 O 0.01288 -0.06110 0.41956 35 O -0.03154 -0.00023 -0.05345 36 O 0.03451 0.00013 -0.04167 37 O 0.00083 0.02350 0.00345 38 O -0.00450 -0.00531 0.00948 39 O 0.02456 -0.00010 0.02951 40 O -0.03494 0.00234 -0.01426 41 O -0.01813 0.01550 0.05285 42 O 0.02878 -0.00305 0.05585 43 O -0.01880 -0.00089 0.06198 44 O -0.00026 0.00029 1.48533 45 O -0.00026 0.00044 1.48721 46 O -0.00034 0.00005 1.48576 47 Ru 0.00031 0.00207 1.65920 48 Ru 0.00206 -0.00660 -2.43089 49 Ru 0.00867 -0.01371 0.46059 50 Ru -0.00888 -0.03343 -0.37498 51 Ru 0.00051 -0.01046 0.05666 52 Ru 0.00090 0.02092 -0.01426 53 Ru 0.01226 0.00805 -0.01227 54 Ru 0.01216 0.03094 0.01261 55 Ru 0.00061 0.00008 1.64911 56 Ru 0.00194 0.00613 -2.43369 57 Ru 0.00537 0.00021 0.46531 58 Ru -0.00890 0.03738 -0.37448 59 Ru 0.00302 0.00639 -0.00534 60 Ru 0.00043 -0.02082 -0.01663 61 Ru 0.00810 0.00574 -0.01366 62 Ru 0.00477 -0.02748 0.02043 63 Ru 0.00032 -0.00231 1.65952 64 Ru 0.00220 0.00031 -2.43112 65 Ru 0.00785 0.00507 0.45150 66 Ru -0.00682 0.00088 -0.39431 67 Ru 0.00163 0.01116 0.05589 68 Ru -0.00379 -0.00266 -0.03820 69 Ru 0.00478 0.00142 -0.00567 70 O 0.02166 0.04172 -0.00692 71 O -0.00737 0.00587 0.00425 72 O 0.01730 -0.05303 -0.00973 73 O -0.00110 -0.00256 -0.01179 74 Ni 0.00052 -0.00544 -0.00874 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O 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 3.203344 -0.000432 20.175374 ( 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 -0.006569 0.041275 23.330699 ( 0.0000, 0.0000, 0.0000) 9 O 3.199476 0.003061 22.703479 ( 0.0000, 0.0000, 0.0000) 10 O 1.247884 1.561941 21.407057 ( 0.0000, 0.0000, 0.0000) 11 O 5.154743 1.561355 21.403649 ( 0.0000, 0.0000, 0.0000) 12 O -0.010437 0.106152 25.831385 ( 0.0000, 0.0000, 0.0000) 13 O 4.409523 1.539649 24.625272 ( 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 3.201821 3.107555 20.174197 ( 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 -0.002932 3.107438 23.352099 ( 0.0000, 0.0000, 0.0000) 23 O 3.198965 3.106895 22.721975 ( 0.0000, 0.0000, 0.0000) 24 O 1.248925 4.651141 21.406889 ( 0.0000, 0.0000, 0.0000) 25 O 5.154021 4.652157 21.403388 ( 0.0000, 0.0000, 0.0000) 26 O -0.007181 3.104925 25.771706 ( 0.0000, 0.0000, 0.0000) 27 O 4.407029 4.669668 24.629997 ( 0.0000, 0.0000, 0.0000) 28 O 1.972542 4.674396 24.629819 ( 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 3.203011 6.214982 20.173568 ( 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 -0.006719 6.167865 23.331732 ( 0.0000, 0.0000, 0.0000) 38 O 3.200362 6.209353 22.707170 ( 0.0000, 0.0000, 0.0000) 39 O 1.253104 7.767814 21.412761 ( 0.0000, 0.0000, 0.0000) 40 O 5.150351 7.768066 21.415408 ( 0.0000, 0.0000, 0.0000) 41 O -0.010492 6.104373 25.831691 ( 0.0000, 0.0000, 0.0000) 42 O 4.413034 7.768789 24.611905 ( 0.0000, 0.0000, 0.0000) 43 O 1.965252 7.767765 24.605127 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003344 0.000160 21.430315 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201564 1.551369 21.453520 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189002 -0.032937 24.870092 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007914 1.512677 24.684048 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003028 3.106833 21.409611 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201938 4.663871 21.454412 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189782 3.105574 24.818400 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.007933 4.696887 24.685599 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003428 6.211888 21.431004 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202660 7.768941 21.457812 ( 0.0000, 0.0000, 0.0000) 69 Ru 3.189000 6.244453 24.875421 ( 0.0000, 0.0000, 0.0000) 70 O 3.187037 6.182239 26.564078 ( 0.0000, 0.0000, 0.0000) 71 O 3.180704 3.087220 26.516035 ( 0.0000, 0.0000, 0.0000) 72 O 3.184019 0.039486 26.558447 ( 0.0000, 0.0000, 0.0000) 73 O 1.971708 1.537877 24.615929 ( 0.0000, 0.0000, 0.0000) 74 Ni -0.008564 7.768705 24.629572 ( 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 02:42:28 -4.06 +inf -530.680962 3 1 +0.5254 iter: 2 02:43:29 -3.61 -3.00 -531.319024 3 1 +0.8214 iter: 3 02:44:30 -3.66 -2.15 -530.742807 2 1 +0.7223 iter: 4 02:45:31 -4.04 -2.87 -530.678170 3 1 +0.6421 iter: 5 02:46:33 -4.69 -3.63 -530.675484 2 1 +0.6174 iter: 6 02:47:34 -5.16 -3.69 -530.670948 2 1 +0.6174 iter: 7 02:48:35 -5.87 -4.01 -530.671063 2 1 +0.6178 iter: 8 02:49:36 -6.21 -4.09 -530.672029 2 1 +0.6142 iter: 9 02:50:35 -6.57 -4.34 -530.672346 2 1 +0.6137 iter: 10 02:51:30 -6.77 -4.26 -530.672078 2 1 +0.6147 iter: 11 02:52:31 -6.87 -4.51 -530.671748 2 1 +0.6158 iter: 12 02:53:32 -7.13 -4.78 -530.672104 2 1 +0.6160 iter: 13 02:54:33 -7.52 -4.72 -530.671796 2 1 +0.6168 Converged after 13 iterations. Dipole moment: (-56.550935, -59.885489, -0.419393) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.614674) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001595) 1 O ( 0.000000, 0.000000, 0.023693) 2 O ( 0.000000, 0.000000, -0.008114) 3 O ( 0.000000, 0.000000, -0.008145) 4 O ( 0.000000, 0.000000, -0.002180) 5 O ( 0.000000, 0.000000, -0.000263) 6 O ( 0.000000, 0.000000, -0.000989) 7 O ( 0.000000, 0.000000, -0.000957) 8 O ( 0.000000, 0.000000, 0.040583) 9 O ( 0.000000, 0.000000, 0.002133) 10 O ( 0.000000, 0.000000, 0.004268) 11 O ( 0.000000, 0.000000, 0.004586) 12 O ( 0.000000, 0.000000, -0.261080) 13 O ( 0.000000, 0.000000, -0.008061) 14 O ( 0.000000, 0.000000, 0.002624) 15 O ( 0.000000, 0.000000, 0.023831) 16 O ( 0.000000, 0.000000, -0.008117) 17 O ( 0.000000, 0.000000, -0.008148) 18 O ( 0.000000, 0.000000, -0.001922) 19 O ( 0.000000, 0.000000, -0.007182) 20 O ( 0.000000, 0.000000, -0.000984) 21 O ( 0.000000, 0.000000, -0.000952) 22 O ( 0.000000, 0.000000, 0.026639) 23 O ( 0.000000, 0.000000, 0.002885) 24 O ( 0.000000, 0.000000, 0.004337) 25 O ( 0.000000, 0.000000, 0.004606) 26 O ( 0.000000, 0.000000, -0.093598) 27 O ( 0.000000, 0.000000, -0.007746) 28 O ( 0.000000, 0.000000, -0.007900) 29 O ( 0.000000, 0.000000, 0.001601) 30 O ( 0.000000, 0.000000, 0.023673) 31 O ( 0.000000, 0.000000, -0.007699) 32 O ( 0.000000, 0.000000, -0.007720) 33 O ( 0.000000, 0.000000, -0.002328) 34 O ( 0.000000, 0.000000, -0.000216) 35 O ( 0.000000, 0.000000, -0.001046) 36 O ( 0.000000, 0.000000, -0.001004) 37 O ( 0.000000, 0.000000, 0.040640) 38 O ( 0.000000, 0.000000, 0.002288) 39 O ( 0.000000, 0.000000, -0.002720) 40 O ( 0.000000, 0.000000, -0.002510) 41 O ( 0.000000, 0.000000, -0.260569) 42 O ( 0.000000, 0.000000, 0.011612) 43 O ( 0.000000, 0.000000, 0.011379) 44 O ( 0.000000, 0.000000, 0.132569) 45 O ( 0.000000, 0.000000, 0.133081) 46 O ( 0.000000, 0.000000, 0.132867) 47 Ru ( 0.000000, 0.000000, -0.118515) 48 Ru ( 0.000000, 0.000000, 0.540731) 49 Ru ( 0.000000, 0.000000, -0.076810) 50 Ru ( 0.000000, 0.000000, 0.004946) 51 Ru ( 0.000000, 0.000000, -0.045484) 52 Ru ( 0.000000, 0.000000, 0.011093) 53 Ru ( 0.000000, 0.000000, 0.043842) 54 Ru ( 0.000000, 0.000000, -0.815715) 55 Ru ( 0.000000, 0.000000, -0.119202) 56 Ru ( 0.000000, 0.000000, 0.542964) 57 Ru ( 0.000000, 0.000000, -0.079357) 58 Ru ( 0.000000, 0.000000, 0.005186) 59 Ru ( 0.000000, 0.000000, 0.230409) 60 Ru ( 0.000000, 0.000000, 0.012432) 61 Ru ( 0.000000, 0.000000, 0.010737) 62 Ru ( 0.000000, 0.000000, -0.810446) 63 Ru ( 0.000000, 0.000000, -0.118970) 64 Ru ( 0.000000, 0.000000, 0.538806) 65 Ru ( 0.000000, 0.000000, -0.077027) 66 Ru ( 0.000000, 0.000000, 0.038282) 67 Ru ( 0.000000, 0.000000, -0.046485) 68 Ru ( 0.000000, 0.000000, 0.068546) 69 Ru ( 0.000000, 0.000000, 0.044801) 70 O ( 0.000000, 0.000000, 0.018026) 71 O ( 0.000000, 0.000000, -0.013535) 72 O ( 0.000000, 0.000000, 0.017619) 73 O ( 0.000000, 0.000000, -0.008189) 74 Ni ( 0.000000, 0.000000, 0.964792) Energy contributions relative to reference atoms: (reference = -2980385.895928) Kinetic: +399.506879 Potential: -563.997073 External: +0.000000 XC: -389.507803 Entropy (-ST): -1.725716 Local: +24.189059 -------------------------- Free energy: -531.534654 Extrapolated: -530.671796 Dipole-layer corrected work functions: 5.656450, 6.928852 eV Spin contamination: 3.584544 electrons Fermi level: -6.29265 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -6.34762 0.21135 -6.33982 0.20526 0 344 -6.33382 0.20050 -6.26874 0.14684 0 345 -6.29405 0.16784 -6.24300 0.12612 0 346 -6.22112 0.10947 -6.22893 0.11529 1 343 -6.37238 0.22980 -6.34011 0.20549 1 344 -6.34996 0.21316 -6.29994 0.17274 1 345 -6.30875 0.18005 -6.27075 0.14849 1 346 -6.27825 0.15468 -6.22045 0.10898 No gap Forces in eV/Ang: 0 O 0.00097 0.01177 -0.35917 1 O -0.00228 -0.00133 0.43368 2 O -0.47450 0.00063 -0.66917 3 O 0.47369 0.00069 -0.66959 4 O -0.00287 -0.00412 0.02060 5 O 0.01350 0.04140 0.42463 6 O -0.03379 0.00488 -0.05713 7 O 0.03669 0.00326 -0.04551 8 O 0.00180 -0.00903 0.01203 9 O -0.00072 0.00199 -0.00605 10 O -0.00732 -0.00438 -0.01215 11 O 0.00739 -0.00323 0.00245 12 O 0.00061 0.01388 0.02648 13 O 0.00288 -0.01008 -0.00636 14 O 0.00116 -0.00087 -0.32062 15 O -0.00127 -0.00053 0.42553 16 O -0.47489 -0.00065 -0.66938 17 O 0.47417 -0.00074 -0.66977 18 O 0.00503 -0.00146 -0.02669 19 O 0.01261 -0.00558 0.11757 20 O -0.03226 -0.00777 -0.05891 21 O 0.03519 -0.00617 -0.04756 22 O 0.00755 -0.00235 -0.00290 23 O -0.00023 -0.00091 0.01002 24 O -0.00501 0.01006 -0.01634 25 O 0.00465 0.00263 -0.00301 26 O -0.00646 -0.00202 -0.02859 27 O -0.00109 0.00880 -0.00742 28 O 0.00021 -0.00067 -0.01614 29 O 0.00094 -0.01446 -0.35923 30 O -0.00209 0.00306 0.43463 31 O -0.46600 -0.00013 -0.67186 32 O 0.46533 -0.00010 -0.67247 33 O -0.00109 0.00214 0.01868 34 O 0.01349 -0.05803 0.42609 35 O -0.03194 -0.00013 -0.05295 36 O 0.03465 0.00001 -0.04069 37 O -0.00095 -0.01191 0.00741 38 O -0.00365 -0.00216 -0.00025 39 O 0.01486 -0.00049 0.02533 40 O -0.02284 0.00112 -0.00762 41 O -0.01650 -0.01538 0.03711 42 O 0.01888 -0.00185 0.04111 43 O -0.01244 -0.00163 0.04410 44 O -0.00028 0.00043 1.48668 45 O -0.00027 0.00045 1.48816 46 O -0.00035 -0.00008 1.48711 47 Ru 0.00031 0.00223 1.66027 48 Ru 0.00205 -0.00648 -2.42931 49 Ru 0.00872 -0.01262 0.46538 50 Ru -0.00866 -0.03683 -0.36935 51 Ru -0.00175 -0.01204 0.02287 52 Ru -0.00107 0.00015 -0.01632 53 Ru 0.00504 0.00975 -0.00608 54 Ru 0.00500 -0.00256 0.02134 55 Ru 0.00058 0.00008 1.65042 56 Ru 0.00196 0.00602 -2.43214 57 Ru 0.00538 0.00011 0.46990 58 Ru -0.00864 0.04101 -0.36931 59 Ru 0.00418 0.00264 -0.01053 60 Ru -0.00082 0.00266 -0.01545 61 Ru 0.00579 0.00120 -0.01169 62 Ru 0.00201 0.00485 0.02781 63 Ru 0.00033 -0.00246 1.66055 64 Ru 0.00222 0.00031 -2.42797 65 Ru 0.00757 0.00395 0.45572 66 Ru -0.00679 0.00053 -0.38558 67 Ru -0.00224 0.01280 0.02092 68 Ru -0.00305 -0.00330 -0.01664 69 Ru -0.00253 -0.00511 -0.00485 70 O 0.01965 0.02719 0.00145 71 O -0.00899 0.00569 -0.00595 72 O 0.01658 -0.03880 -0.00152 73 O 0.00313 -0.00941 -0.00744 74 Ni 0.00178 -0.00556 0.00178 Writing to Ni-A-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 11.747 11.746 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 165.909 165.909 0.5% | Hamiltonian: 7.314 0.006 0.0% | Atomic: 0.006 0.005 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.007 0.007 0.0% | Communicate: 3.899 3.899 0.0% | Hartree integrate/restrict: 0.057 0.057 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 1.571 0.609 0.0% | Communicate bwd 0: 0.190 0.190 0.0% | Communicate bwd 1: 0.183 0.183 0.0% | Communicate fwd 0: 0.170 0.170 0.0% | Communicate fwd 1: 0.194 0.194 0.0% | fft: 0.105 0.105 0.0% | fft2: 0.120 0.120 0.0% | XC 3D grid: 1.759 1.759 0.0% | vbar: 0.008 0.008 0.0% | LCAO initialization: 52.733 4.072 0.0% | LCAO eigensolver: 24.749 0.027 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 9.022 9.022 0.0% | Orbital Layouts: 15.631 15.631 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.068 0.068 0.0% | LCAO to grid: 20.420 20.420 0.1% | Set positions (LCAO WFS): 3.492 2.823 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.376 0.376 0.0% | mktci: 0.288 0.288 0.0% | Redistribute: 0.013 0.013 0.0% | SCF-cycle: 32735.956 1672.650 5.0% |-| Davidson: 30576.835 4903.805 14.6% |-----| Apply hamiltonian: 664.148 664.148 2.0% || Subspace diag: 4677.268 0.294 0.0% | calc_h_matrix: 1708.384 1184.544 3.5% || Apply hamiltonian: 523.840 523.840 1.6% || diagonalize: 275.120 275.120 0.8% | rotate_psi: 2693.469 2693.469 8.0% |--| calc. matrices: 12321.417 8758.063 26.1% |---------| Apply hamiltonian: 3563.354 3563.354 10.6% |---| diagonalize: 2679.633 2679.633 8.0% |--| rotate_psi: 5330.564 5330.564 15.9% |-----| Density: 74.518 0.017 0.0% | Atomic density matrices: 10.347 10.347 0.0% | Mix: 3.225 3.225 0.0% | Multipole moments: 0.585 0.585 0.0% | Pseudo density: 60.345 60.327 0.2% | Symmetrize density: 0.018 0.018 0.0% | Hamiltonian: 341.065 0.305 0.0% | Atomic: 0.271 0.266 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.306 0.306 0.0% | Communicate: 177.024 177.024 0.5% | Hartree integrate/restrict: 2.573 2.573 0.0% | Poisson: 76.478 29.681 0.1% | Communicate bwd 0: 9.363 9.363 0.0% | Communicate bwd 1: 9.003 9.003 0.0% | Communicate fwd 0: 8.232 8.232 0.0% | Communicate fwd 1: 9.254 9.254 0.0% | fft: 5.123 5.123 0.0% | fft2: 5.822 5.822 0.0% | XC 3D grid: 83.753 83.753 0.2% | vbar: 0.354 0.354 0.0% | Orthonormalize: 70.888 0.010 0.0% | calc_s_matrix: 11.920 11.920 0.0% | inverse-cholesky: 30.987 30.987 0.1% | projections: 0.002 0.002 0.0% | rotate_psi_s: 27.970 27.970 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 560.652 560.652 1.7% || ------------------------------------------------------------------- Total: 33534.326 100.0% Memory usage: 528.43 MiB Date: Tue Jun 14 02:54:50 2022