___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node490.cluster Date: Mon Jun 13 18:33:59 2022 Arch: x86_64 Pid: 44498 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2978342.916744 Spin-polarized calculation. Magnetic moment: 2.800000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.99 MiB Calculator: 232.16 MiB Density: 6.66 MiB Arrays: 2.10 MiB Localized functions: 3.98 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 223.67 MiB Arrays psit_nG: 146.60 MiB Eigensolver: 76.00 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1344 Number of bands in calculation: 417 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 417 bands from LCAO basis set O ONi 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 4.412425 4.652383 24.627726 ( 0.0000, 0.0000, 0.0000) 27 O 1.961543 4.654338 24.615901 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205684 6.217067 20.176803 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006951 6.227946 23.364140 ( 0.0000, 0.0000, 0.0000) 37 O 3.201011 6.216581 22.725492 ( 0.0000, 0.0000, 0.0000) 38 O 1.250377 7.768559 21.413413 ( 0.0000, 0.0000, 0.0000) 39 O 5.155995 7.769749 21.410786 ( 0.0000, 0.0000, 0.0000) 40 O -0.005199 6.207325 25.764000 ( 0.0000, 0.0000, 0.0000) 41 O 4.406832 7.771004 24.653772 ( 0.0000, 0.0000, 0.0000) 42 O 1.966327 7.768933 24.639060 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005364 -0.003187 21.416134 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203981 1.551902 21.456466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184824 0.000398 24.837936 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012522 1.570441 24.674308 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005439 3.107532 21.409094 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204572 4.664234 21.455939 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185302 3.105439 24.835075 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.011924 4.640119 24.676949 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004984 6.216877 21.416657 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204687 7.769861 21.457313 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186220 6.213233 24.842379 ( 0.0000, 0.0000, 0.0000) 69 O 3.189293 6.184752 26.541873 ( 0.0000, 0.0000, 0.0000) 70 O 3.185107 3.084197 26.532773 ( 0.0000, 0.0000, 0.0000) 71 O 3.186080 0.037111 26.536906 ( 0.0000, 0.0000, 0.0000) 72 O 1.959641 1.555532 24.610564 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.012499 7.770322 24.681742 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:36:04 +0.44 +inf -633.100275 3 1 +0.0622 iter: 2 18:37:04 +0.47 -1.10 -1152.439286 35 1 +0.0674 iter: 3 18:38:04 -0.12 -0.82 -611.704704 36 1 +0.0809 iter: 4 18:39:03 -0.47 -1.12 -561.155993 35 1 +1.9726 iter: 5 18:40:03 -0.23 -1.24 -639.464064 4 1 +0.9841 iter: 6 18:41:03 -1.23 -1.13 -548.941603 4 1 +0.8815 iter: 7 18:42:03 -1.39 -1.34 -537.452034 36 1 +0.5876 iter: 8 18:43:03 -1.29 -1.40 -536.878011 3 1 +1.3322 iter: 9 18:44:02 -1.47 -1.37 -532.380565 4 1 +0.6529 iter: 10 18:45:03 -1.44 -1.45 -528.783360 4 1 +0.6608 iter: 11 18:46:03 -1.65 -1.51 -524.353197 36 1 +0.9375 iter: 12 18:47:03 -2.30 -1.59 -524.234024 4 1 +0.9152 iter: 13 18:48:03 -2.31 -1.60 -524.044382 3 1 +0.9043 iter: 14 18:49:03 -1.68 -1.63 -571.379876 35 1 +0.0860 iter: 15 18:50:03 -1.70 -1.31 -523.229640 36 1 +0.8607 iter: 16 18:51:03 -1.85 -1.74 -526.308445 2 1 +0.9985 iter: 17 18:52:03 -1.96 -1.75 -524.970621 37 1 +0.8318 iter: 18 18:53:03 -2.23 -1.87 -524.151384 3 1 +0.9526 iter: 19 18:54:03 -2.87 -1.96 -522.983368 3 1 +0.8237 iter: 20 18:55:03 -3.17 -2.33 -523.194960 3 1 +0.9431 iter: 21 18:56:03 -3.27 -2.17 -522.876242 3 1 +0.8517 iter: 22 18:57:03 -3.58 -2.48 -522.886608 3 1 +0.8202 iter: 23 18:58:03 -3.65 -2.47 -522.877186 3 1 +0.7379 iter: 24 18:59:03 -4.00 -2.64 -522.874868 3 1 +0.7530 iter: 25 19:00:03 -3.75 -2.60 -522.860663 3 1 +0.6848 iter: 26 19:01:03 -3.73 -2.87 -522.850424 3 1 +0.6575 iter: 27 19:02:03 -3.83 -2.93 -522.850415 3 1 +0.6591 iter: 28 19:03:03 -4.51 -2.92 -522.853531 3 1 +0.6227 iter: 29 19:04:03 -4.59 -3.16 -522.847441 3 1 +0.6139 iter: 30 19:05:03 -4.99 -3.21 -522.851005 3 1 +0.5969 iter: 31 19:06:03 -5.00 -3.27 -522.856817 2 1 +0.5592 iter: 32 19:07:03 -5.00 -3.43 -522.868210 2 1 +0.5174 iter: 33 19:08:03 -5.46 -3.20 -522.858741 2 1 +0.5223 iter: 34 19:09:03 -5.58 -3.49 -522.860924 2 1 +0.5033 iter: 35 19:10:02 -5.43 -3.54 -522.860092 3 1 +0.4761 iter: 36 19:11:03 -5.39 -3.54 -522.865201 3 1 +0.4462 iter: 37 19:12:03 -5.45 -3.62 -522.864330 2 1 +0.4269 iter: 38 19:13:03 -5.73 -3.44 -522.865872 2 1 +0.4162 iter: 39 19:14:03 -5.72 -3.72 -522.867604 2 1 +0.3844 iter: 40 19:15:03 -5.53 -3.77 -522.868534 2 1 +0.3543 iter: 41 19:16:03 -5.55 -3.68 -522.870178 2 1 +0.3206 iter: 42 19:17:03 -5.68 -3.94 -522.871579 2 1 +0.2936 iter: 43 19:18:03 -5.82 -3.93 -522.871197 2 1 +0.2735 iter: 44 19:19:03 -5.79 -4.09 -522.872548 2 1 +0.2460 iter: 45 19:20:03 -5.94 -4.28 -522.873558 2 1 +0.2242 iter: 46 19:21:03 -6.02 -4.29 -522.873736 2 1 +0.2052 iter: 47 19:22:03 -6.06 -4.21 -522.875320 2 1 +0.1771 iter: 48 19:23:03 -5.84 -4.34 -522.877621 2 1 +0.1373 iter: 49 19:24:03 -5.74 -3.94 -522.878325 2 1 +0.1096 iter: 50 19:25:03 -5.77 -4.34 -522.879786 2 1 +0.0780 iter: 51 19:26:03 -5.95 -4.20 -522.880396 2 1 +0.0636 iter: 52 19:27:03 -6.10 -4.39 -522.881181 2 1 +0.0488 iter: 53 19:28:03 -5.94 -4.40 -522.883971 2 1 +0.0048 iter: 54 19:29:03 -5.30 -4.41 -522.888649 2 1 -0.0837 iter: 55 19:30:03 -5.10 -4.20 -522.891837 2 1 -0.1412 iter: 56 19:31:03 -5.36 -4.13 -522.890978 2 1 -0.1476 iter: 57 19:32:02 -5.72 -4.36 -522.889019 2 1 -0.1319 iter: 58 19:33:01 -6.40 -4.24 -522.890145 2 1 -0.1436 iter: 59 19:34:00 -5.84 -4.19 -522.894719 2 1 -0.1971 iter: 60 19:34:59 -5.19 -4.45 -522.901265 2 1 -0.2965 iter: 61 19:35:58 -5.09 -4.36 -522.903625 2 1 -0.3412 iter: 62 19:36:57 -5.28 -4.34 -522.904824 2 1 -0.3660 iter: 63 19:37:56 -5.39 -4.27 -522.897163 2 1 -0.2989 iter: 64 19:38:55 -5.78 -4.00 -522.897066 2 1 -0.2801 iter: 65 19:39:55 -5.94 -4.03 -522.900228 2 1 -0.3113 iter: 66 19:40:54 -5.85 -4.18 -522.902939 2 1 -0.3477 iter: 67 19:41:53 -5.67 -4.21 -522.906071 2 1 -0.3959 iter: 68 19:42:52 -5.75 -4.20 -522.906367 2 1 -0.4105 iter: 69 19:43:51 -5.27 -4.12 -522.896471 2 1 -0.3137 iter: 70 19:44:50 -5.47 -3.92 -522.896988 2 1 -0.2901 iter: 71 19:45:49 -5.51 -3.96 -522.903489 1 1 -0.3495 iter: 72 19:46:48 -5.38 -4.21 -522.907625 2 1 -0.4027 iter: 73 19:47:47 -5.42 -4.22 -522.910616 2 1 -0.4480 iter: 74 19:48:45 -5.66 -4.26 -522.909934 2 1 -0.4681 iter: 75 19:49:44 -5.83 -4.15 -522.910654 2 1 -0.4857 iter: 76 19:50:43 -5.34 -4.12 -522.903346 2 1 -0.3932 iter: 77 19:51:42 -5.54 -4.20 -522.904637 2 1 -0.3741 iter: 78 19:52:41 -5.26 -4.03 -522.912329 2 1 -0.4597 iter: 79 19:53:40 -5.29 -4.11 -522.915201 2 1 -0.4884 iter: 80 19:54:39 -5.55 -4.13 -522.915921 2 1 -0.5068 iter: 81 19:55:37 -5.04 -4.16 -522.902859 2 1 -0.4254 iter: 82 19:56:36 -5.18 -4.09 -522.903000 2 1 -0.3901 iter: 83 19:57:35 -5.56 -4.15 -522.905693 2 1 -0.3998 iter: 84 19:58:34 -6.02 -4.08 -522.906853 2 1 -0.4110 iter: 85 19:59:33 -6.57 -4.15 -522.906668 2 1 -0.4202 iter: 86 20:00:32 -6.36 -4.15 -522.908903 2 1 -0.4434 iter: 87 20:01:31 -5.47 -4.13 -522.901205 2 1 -0.3599 iter: 88 20:02:29 -5.46 -4.11 -522.907409 2 1 -0.3874 iter: 89 20:03:28 -5.61 -4.36 -522.909548 2 1 -0.4181 iter: 90 20:04:27 -6.00 -4.25 -522.909825 2 1 -0.4281 iter: 91 20:05:26 -6.30 -4.31 -522.909884 2 1 -0.4321 iter: 92 20:06:25 -6.82 -4.32 -522.909409 2 1 -0.4306 iter: 93 20:07:24 -6.97 -4.26 -522.908633 2 1 -0.4213 iter: 94 20:08:23 -6.62 -4.26 -522.909844 2 1 -0.4286 iter: 95 20:09:22 -7.00 -4.19 -522.909609 2 1 -0.4297 iter: 96 20:10:21 -7.24 -4.20 -522.909659 2 1 -0.4289 iter: 97 20:11:20 -7.35 -4.22 -522.910097 2 1 -0.4291 iter: 98 20:12:19 -7.50 -4.45 -522.909950 2 1 -0.4305 Converged after 98 iterations. Dipole moment: (-54.093415, -50.330067, -0.329906) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.302582) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000113) 1 O ( 0.000000, 0.000000, 0.000136) 2 O ( 0.000000, 0.000000, -0.000288) 3 O ( 0.000000, 0.000000, -0.000285) 4 O ( 0.000000, 0.000000, 0.001946) 5 O ( 0.000000, 0.000000, 0.003400) 6 O ( 0.000000, 0.000000, 0.000008) 7 O ( 0.000000, 0.000000, -0.000021) 8 O ( 0.000000, 0.000000, 0.012785) 9 O ( 0.000000, 0.000000, -0.004530) 10 O ( 0.000000, 0.000000, 0.002406) 11 O ( 0.000000, 0.000000, 0.002575) 12 O ( 0.000000, 0.000000, -0.124536) 13 O ( 0.000000, 0.000000, -0.009215) 14 O ( 0.000000, 0.000000, -0.000838) 15 O ( 0.000000, 0.000000, -0.000193) 16 O ( 0.000000, 0.000000, -0.000285) 17 O ( 0.000000, 0.000000, -0.000286) 18 O ( 0.000000, 0.000000, 0.002081) 19 O ( 0.000000, 0.000000, -0.002330) 20 O ( 0.000000, 0.000000, -0.000001) 21 O ( 0.000000, 0.000000, -0.000030) 22 O ( 0.000000, 0.000000, -0.003142) 23 O ( 0.000000, 0.000000, -0.005665) 24 O ( 0.000000, 0.000000, 0.002334) 25 O ( 0.000000, 0.000000, 0.002578) 26 O ( 0.000000, 0.000000, -0.009214) 27 O ( 0.000000, 0.000000, -0.009123) 28 O ( 0.000000, 0.000000, 0.000083) 29 O ( 0.000000, 0.000000, 0.000146) 30 O ( 0.000000, 0.000000, 0.000099) 31 O ( 0.000000, 0.000000, 0.000105) 32 O ( 0.000000, 0.000000, 0.001886) 33 O ( 0.000000, 0.000000, 0.003319) 34 O ( 0.000000, 0.000000, 0.000018) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.013081) 37 O ( 0.000000, 0.000000, -0.004543) 38 O ( 0.000000, 0.000000, -0.002882) 39 O ( 0.000000, 0.000000, -0.002663) 40 O ( 0.000000, 0.000000, -0.122193) 41 O ( 0.000000, 0.000000, 0.007156) 42 O ( 0.000000, 0.000000, 0.006646) 43 O ( 0.000000, 0.000000, 0.001747) 44 O ( 0.000000, 0.000000, 0.002868) 45 O ( 0.000000, 0.000000, 0.001684) 46 Ru ( 0.000000, 0.000000, 0.001040) 47 Ru ( 0.000000, 0.000000, 0.011295) 48 Ru ( 0.000000, 0.000000, 0.004842) 49 Ru ( 0.000000, 0.000000, -0.006109) 50 Ru ( 0.000000, 0.000000, -0.028605) 51 Ru ( 0.000000, 0.000000, -0.011173) 52 Ru ( 0.000000, 0.000000, 0.077351) 53 Ru ( 0.000000, 0.000000, -0.415422) 54 Ru ( 0.000000, 0.000000, -0.008216) 55 Ru ( 0.000000, 0.000000, 0.010973) 56 Ru ( 0.000000, 0.000000, -0.003458) 57 Ru ( 0.000000, 0.000000, -0.006087) 58 Ru ( 0.000000, 0.000000, 0.070066) 59 Ru ( 0.000000, 0.000000, -0.010515) 60 Ru ( 0.000000, 0.000000, 0.084386) 61 Ru ( 0.000000, 0.000000, -0.403133) 62 Ru ( 0.000000, 0.000000, 0.000988) 63 Ru ( 0.000000, 0.000000, -0.004831) 64 Ru ( 0.000000, 0.000000, 0.004968) 65 Ru ( 0.000000, 0.000000, 0.003345) 66 Ru ( 0.000000, 0.000000, -0.029604) 67 Ru ( 0.000000, 0.000000, 0.016649) 68 Ru ( 0.000000, 0.000000, 0.080350) 69 O ( 0.000000, 0.000000, 0.047571) 70 O ( 0.000000, 0.000000, 0.046765) 71 O ( 0.000000, 0.000000, 0.045441) 72 O ( 0.000000, 0.000000, -0.009178) 73 Ni ( 0.000000, 0.000000, 0.570528) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +381.563908 Potential: -545.118296 External: +0.000000 XC: -381.927189 Entropy (-ST): -1.837758 Local: +23.490505 -------------------------- Free energy: -523.828829 Extrapolated: -522.909950 Dipole-layer corrected work functions: 5.686320, 6.687227 eV Spin contamination: 1.345112 electrons Fermi level: -6.18677 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26293 0.22723 -6.25963 0.22483 0 341 -6.18094 0.16181 -6.24519 0.21401 0 342 -6.14478 0.13217 -6.16960 0.15239 0 343 -6.12750 0.11867 -6.13288 0.12281 1 340 -6.24523 0.21404 -6.26568 0.22921 1 341 -6.20547 0.18220 -6.24113 0.21088 1 342 -6.15586 0.14111 -6.19741 0.17552 1 343 -6.13184 0.12201 -6.15603 0.14124 No gap Forces in eV/Ang: 0 O 0.00181 0.02321 -0.34719 1 O -0.00127 -0.00209 0.49842 2 O -0.45846 -0.00405 -0.65924 3 O 0.45786 -0.00387 -0.65979 4 O -0.00469 -0.02270 -0.00166 5 O 0.01862 -0.07228 0.36646 6 O -0.02766 0.01057 -0.03911 7 O 0.03099 0.00996 -0.02619 8 O 0.00432 0.46295 -0.48711 9 O -0.00361 0.06529 -0.25742 10 O -0.02519 0.07832 -0.05833 11 O 0.01525 0.08053 -0.05853 12 O 0.00181 1.41638 0.34253 13 O 0.30289 0.24869 0.32418 14 O 0.00140 -0.00014 -0.37097 15 O -0.00118 -0.00027 0.46260 16 O -0.45860 0.00406 -0.65937 17 O 0.45792 0.00384 -0.66008 18 O -0.00588 0.00317 0.02932 19 O 0.01792 -0.00769 0.20969 20 O -0.02675 -0.01403 -0.04127 21 O 0.03074 -0.01144 -0.02610 22 O 0.00594 -0.02746 0.99723 23 O -0.00956 -0.00058 0.02889 24 O -0.01918 -0.08665 -0.04370 25 O 0.00842 -0.08855 -0.05048 26 O 0.32546 -0.25306 0.32364 27 O -0.30645 -0.26665 0.34301 28 O 0.00206 -0.02492 -0.34595 29 O -0.00259 0.00309 0.49854 30 O -0.45551 -0.00009 -0.66182 31 O 0.45465 -0.00003 -0.66288 32 O -0.01664 0.01770 0.00287 33 O 0.01715 0.06735 0.36438 34 O -0.02578 0.00179 -0.03488 35 O 0.02986 -0.00005 -0.01898 36 O -0.00536 -0.45156 -0.51173 37 O -0.00120 -0.06501 -0.23688 38 O 0.15834 -0.00180 -0.06341 39 O -0.16961 -0.00134 -0.06662 40 O -0.01404 -1.41539 0.39474 41 O -0.10771 -0.01346 -0.20309 42 O 0.11087 -0.00707 -0.21351 43 O -0.00020 0.00608 1.40193 44 O -0.00025 -0.00009 1.39722 45 O 0.00004 -0.00530 1.40280 46 Ru 0.00062 0.00502 1.63458 47 Ru 0.00182 -0.00316 -2.36387 48 Ru 0.00577 -0.02961 0.38904 49 Ru -0.01100 0.01894 -0.37684 50 Ru -0.01186 0.14367 0.77084 51 Ru -0.00534 -0.04767 0.03704 52 Ru 0.02564 -0.86415 0.50109 53 Ru 0.01232 -2.73916 -0.80414 54 Ru 0.00047 0.00029 1.64508 55 Ru 0.00211 0.00287 -2.36594 56 Ru 0.00491 -0.00092 0.41341 57 Ru -0.01151 -0.01574 -0.37731 58 Ru -0.00901 -0.00153 -0.23348 59 Ru -0.01018 0.04703 0.05015 60 Ru 0.01081 0.00497 -0.60218 61 Ru 0.01445 2.74492 -0.82614 62 Ru 0.00055 -0.00529 1.63459 63 Ru 0.00216 0.00008 -2.36243 64 Ru 0.01092 0.02456 0.37542 65 Ru -0.01369 -0.00085 -0.39816 66 Ru -0.00245 -0.16083 0.76504 67 Ru -0.00509 -0.00056 0.14469 68 Ru 0.01135 0.85505 0.50275 69 O 0.00436 -0.13178 -0.13029 70 O -0.00159 0.00138 0.40998 71 O 0.00159 0.11047 -0.11905 72 O -0.32064 0.26235 0.31617 73 Ni 0.02237 -0.02423 -1.27507 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi 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 3.203258 -0.001274 20.179045 ( 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 -0.005276 -0.014214 23.356729 ( 0.0000, 0.0000, 0.0000) 9 O 3.200144 -0.001578 22.720392 ( 0.0000, 0.0000, 0.0000) 10 O 1.249205 1.550919 21.415763 ( 0.0000, 0.0000, 0.0000) 11 O 5.156064 1.551875 21.413011 ( 0.0000, 0.0000, 0.0000) 12 O -0.010229 0.025130 25.772305 ( 0.0000, 0.0000, 0.0000) 13 O 4.416745 1.560429 24.620857 ( 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 3.202584 3.107624 20.181425 ( 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 -0.004076 3.108562 23.367343 ( 0.0000, 0.0000, 0.0000) 23 O 3.200038 3.107367 22.717140 ( 0.0000, 0.0000, 0.0000) 24 O 1.249802 4.663355 21.413857 ( 0.0000, 0.0000, 0.0000) 25 O 5.156262 4.662167 21.411301 ( 0.0000, 0.0000, 0.0000) 26 O 4.416966 4.648852 24.632242 ( 0.0000, 0.0000, 0.0000) 27 O 1.957267 4.650617 24.620687 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205452 6.217314 20.176843 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007026 6.221645 23.357000 ( 0.0000, 0.0000, 0.0000) 37 O 3.200994 6.215674 22.722187 ( 0.0000, 0.0000, 0.0000) 38 O 1.252586 7.768534 21.412528 ( 0.0000, 0.0000, 0.0000) 39 O 5.153628 7.769730 21.409856 ( 0.0000, 0.0000, 0.0000) 40 O -0.005395 6.187575 25.769508 ( 0.0000, 0.0000, 0.0000) 41 O 4.405329 7.770816 24.650938 ( 0.0000, 0.0000, 0.0000) 42 O 1.967874 7.768834 24.636080 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005198 -0.001182 21.426890 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203907 1.551237 21.456983 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185182 -0.011661 24.844928 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012350 1.532219 24.663087 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005314 3.107510 21.405836 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204429 4.664890 21.456639 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185453 3.105508 24.826672 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.011722 4.678421 24.665421 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004950 6.214633 21.427333 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204616 7.769853 21.459332 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186379 6.225164 24.849395 ( 0.0000, 0.0000, 0.0000) 69 O 3.189354 6.182913 26.540055 ( 0.0000, 0.0000, 0.0000) 70 O 3.185085 3.084216 26.538493 ( 0.0000, 0.0000, 0.0000) 71 O 3.186102 0.038652 26.535245 ( 0.0000, 0.0000, 0.0000) 72 O 1.955166 1.559193 24.614976 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.012187 7.769984 24.663950 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:14:37 -1.58 +inf -525.968074 3 1 -0.2837 iter: 2 20:15:36 -1.10 -1.93 -705.005889 34 1 -0.2111 iter: 3 20:16:35 -1.45 -1.06 -525.241702 36 1 +0.6459 iter: 4 20:17:35 -1.89 -1.91 -523.698579 4 1 -0.3329 iter: 5 20:18:34 -2.59 -2.34 -523.605718 3 1 -0.5334 iter: 6 20:19:33 -3.34 -2.37 -523.282665 3 1 -0.4292 iter: 7 20:20:32 -3.71 -2.90 -523.303030 3 1 -0.3652 iter: 8 20:21:31 -3.95 -2.72 -523.274636 3 1 -0.3168 iter: 9 20:22:30 -4.04 -2.82 -523.315166 3 1 -0.5090 iter: 10 20:23:29 -4.34 -2.89 -523.311773 3 1 -0.5448 iter: 11 20:24:28 -4.56 -2.87 -523.273749 3 1 -0.4736 iter: 12 20:25:27 -4.77 -3.14 -523.275525 2 1 -0.4916 iter: 13 20:26:26 -4.45 -3.33 -523.278958 2 1 -0.5154 iter: 14 20:27:25 -4.55 -3.46 -523.273143 3 1 -0.5117 iter: 15 20:28:24 -4.88 -3.44 -523.273341 3 1 -0.5074 iter: 16 20:29:23 -5.52 -3.55 -523.275707 2 1 -0.5200 iter: 17 20:30:22 -5.64 -3.77 -523.280352 2 1 -0.5422 iter: 18 20:31:21 -5.63 -3.55 -523.273784 3 1 -0.5147 iter: 19 20:32:20 -5.83 -3.46 -523.276000 2 1 -0.5255 iter: 20 20:33:19 -5.81 -3.88 -523.277685 2 1 -0.5356 iter: 21 20:34:17 -5.80 -4.07 -523.278000 2 1 -0.5376 iter: 22 20:35:17 -5.89 -3.99 -523.278275 2 1 -0.5392 iter: 23 20:36:15 -6.23 -4.00 -523.279168 2 1 -0.5427 iter: 24 20:37:14 -6.54 -4.09 -523.280258 2 1 -0.5490 iter: 25 20:38:13 -6.76 -4.19 -523.279605 2 1 -0.5457 iter: 26 20:39:12 -6.43 -4.09 -523.280348 2 1 -0.5467 iter: 27 20:40:11 -6.08 -4.09 -523.282679 2 1 -0.5568 iter: 28 20:41:10 -6.15 -4.43 -523.282774 2 1 -0.5574 iter: 29 20:42:09 -6.38 -4.75 -523.283353 2 1 -0.5584 iter: 30 20:43:08 -6.75 -4.75 -523.283485 2 1 -0.5583 iter: 31 20:44:06 -7.21 -4.67 -523.283255 2 1 -0.5573 iter: 32 20:45:05 -7.16 -4.67 -523.283524 2 1 -0.5558 iter: 33 20:46:04 -6.87 -4.70 -523.284108 2 1 -0.5560 iter: 34 20:47:03 -6.78 -4.73 -523.284650 2 1 -0.5555 iter: 35 20:48:03 -6.68 -4.72 -523.285039 2 1 -0.5537 iter: 36 20:49:02 -6.76 -4.78 -523.285439 1 1 -0.5523 iter: 37 20:50:01 -6.89 -4.80 -523.285732 2 1 -0.5507 iter: 38 20:50:59 -7.23 -4.78 -523.285318 2 1 -0.5496 iter: 39 20:51:58 -7.01 -4.77 -523.284649 2 1 -0.5493 iter: 40 20:52:57 -6.86 -4.68 -523.284225 2 1 -0.5495 iter: 41 20:53:56 -6.94 -4.63 -523.284101 2 1 -0.5509 iter: 42 20:54:55 -6.63 -4.68 -523.285108 2 1 -0.5494 iter: 43 20:55:54 -6.96 -4.63 -523.285487 2 1 -0.5490 iter: 44 20:56:53 -6.74 -4.70 -523.285816 2 1 -0.5430 iter: 45 20:57:51 -6.16 -4.86 -523.287063 2 1 -0.5351 iter: 46 20:58:50 -6.10 -4.82 -523.287583 2 1 -0.5305 iter: 47 20:59:50 -6.45 -4.90 -523.287840 2 1 -0.5292 iter: 48 21:00:48 -6.82 -4.66 -523.287217 2 1 -0.5265 iter: 49 21:01:47 -7.36 -4.77 -523.287079 2 1 -0.5260 iter: 50 21:02:46 -7.74 -4.78 -523.287100 2 1 -0.5268 Converged after 50 iterations. Dipole moment: (-54.072164, -52.042460, -0.319399) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.540993) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000605) 1 O ( 0.000000, 0.000000, 0.001422) 2 O ( 0.000000, 0.000000, -0.000247) 3 O ( 0.000000, 0.000000, -0.000246) 4 O ( 0.000000, 0.000000, 0.001530) 5 O ( 0.000000, 0.000000, 0.005683) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, -0.000022) 8 O ( 0.000000, 0.000000, 0.014408) 9 O ( 0.000000, 0.000000, -0.008016) 10 O ( 0.000000, 0.000000, 0.002950) 11 O ( 0.000000, 0.000000, 0.003143) 12 O ( 0.000000, 0.000000, -0.194057) 13 O ( 0.000000, 0.000000, -0.011369) 14 O ( 0.000000, 0.000000, -0.002431) 15 O ( 0.000000, 0.000000, 0.000568) 16 O ( 0.000000, 0.000000, -0.000237) 17 O ( 0.000000, 0.000000, -0.000237) 18 O ( 0.000000, 0.000000, 0.003101) 19 O ( 0.000000, 0.000000, -0.005362) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000030) 22 O ( 0.000000, 0.000000, 0.010320) 23 O ( 0.000000, 0.000000, -0.002729) 24 O ( 0.000000, 0.000000, 0.002888) 25 O ( 0.000000, 0.000000, 0.003174) 26 O ( 0.000000, 0.000000, -0.011351) 27 O ( 0.000000, 0.000000, -0.011335) 28 O ( 0.000000, 0.000000, 0.000593) 29 O ( 0.000000, 0.000000, 0.001439) 30 O ( 0.000000, 0.000000, 0.000705) 31 O ( 0.000000, 0.000000, 0.000719) 32 O ( 0.000000, 0.000000, 0.001430) 33 O ( 0.000000, 0.000000, 0.005626) 34 O ( 0.000000, 0.000000, 0.000079) 35 O ( 0.000000, 0.000000, 0.000057) 36 O ( 0.000000, 0.000000, 0.014620) 37 O ( 0.000000, 0.000000, -0.008175) 38 O ( 0.000000, 0.000000, -0.002271) 39 O ( 0.000000, 0.000000, -0.001971) 40 O ( 0.000000, 0.000000, -0.193808) 41 O ( 0.000000, 0.000000, 0.005074) 42 O ( 0.000000, 0.000000, 0.004628) 43 O ( 0.000000, 0.000000, 0.007230) 44 O ( 0.000000, 0.000000, 0.008257) 45 O ( 0.000000, 0.000000, 0.007095) 46 Ru ( 0.000000, 0.000000, 0.010750) 47 Ru ( 0.000000, 0.000000, 0.036610) 48 Ru ( 0.000000, 0.000000, 0.003685) 49 Ru ( 0.000000, 0.000000, -0.016318) 50 Ru ( 0.000000, 0.000000, -0.028517) 51 Ru ( 0.000000, 0.000000, -0.013345) 52 Ru ( 0.000000, 0.000000, 0.112450) 53 Ru ( 0.000000, 0.000000, -0.623211) 54 Ru ( 0.000000, 0.000000, -0.018907) 55 Ru ( 0.000000, 0.000000, 0.035581) 56 Ru ( 0.000000, 0.000000, -0.004199) 57 Ru ( 0.000000, 0.000000, -0.016426) 58 Ru ( 0.000000, 0.000000, 0.128859) 59 Ru ( 0.000000, 0.000000, -0.013086) 60 Ru ( 0.000000, 0.000000, 0.080914) 61 Ru ( 0.000000, 0.000000, -0.616575) 62 Ru ( 0.000000, 0.000000, 0.011016) 63 Ru ( 0.000000, 0.000000, 0.007033) 64 Ru ( 0.000000, 0.000000, 0.003964) 65 Ru ( 0.000000, 0.000000, 0.004766) 66 Ru ( 0.000000, 0.000000, -0.029447) 67 Ru ( 0.000000, 0.000000, 0.019659) 68 Ru ( 0.000000, 0.000000, 0.117256) 69 O ( 0.000000, 0.000000, 0.068208) 70 O ( 0.000000, 0.000000, 0.028359) 71 O ( 0.000000, 0.000000, 0.064952) 72 O ( 0.000000, 0.000000, -0.011442) 73 Ni ( 0.000000, 0.000000, 0.570191) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +387.437541 Potential: -550.057703 External: +0.000000 XC: -383.245342 Entropy (-ST): -1.791649 Local: +23.474228 -------------------------- Free energy: -524.182925 Extrapolated: -523.287100 Dipole-layer corrected work functions: 5.685729, 6.654759 eV Spin contamination: 1.679323 electrons Fermi level: -6.17024 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26095 0.23746 -6.27337 0.24572 0 341 -6.15265 0.15204 -6.23171 0.21634 0 342 -6.12306 0.12806 -6.16227 0.16003 0 343 -6.11404 0.12102 -6.11846 0.12445 1 340 -6.22012 0.20739 -6.23875 0.22163 1 341 -6.19411 0.18646 -6.23360 0.21776 1 342 -6.14023 0.14184 -6.17877 0.17377 1 343 -6.09850 0.10932 -6.13491 0.13752 No gap Forces in eV/Ang: 0 O 0.00185 0.02244 -0.35030 1 O -0.00127 -0.00289 0.49687 2 O -0.45971 -0.00372 -0.65986 3 O 0.45921 -0.00351 -0.66041 4 O -0.00436 -0.00957 0.00744 5 O 0.01851 -0.09130 0.41651 6 O -0.02761 0.01131 -0.03986 7 O 0.03092 0.01072 -0.02720 8 O 0.00815 0.34777 -0.39337 9 O -0.00308 0.07269 -0.15861 10 O -0.03589 0.09974 -0.02767 11 O 0.02828 0.09956 -0.02990 12 O 0.02446 0.93816 0.32820 13 O 0.17237 0.06425 0.27198 14 O 0.00136 -0.00029 -0.36991 15 O -0.00114 -0.00035 0.46417 16 O -0.45984 0.00370 -0.66002 17 O 0.45924 0.00345 -0.66072 18 O -0.00706 0.00269 0.02509 19 O 0.01735 -0.00680 0.18088 20 O -0.02663 -0.01469 -0.04204 21 O 0.03058 -0.01226 -0.02718 22 O -0.03544 -0.02211 0.68493 23 O -0.00836 -0.00195 0.04369 24 O -0.03068 -0.11049 -0.01341 25 O 0.02262 -0.10911 -0.02119 26 O 0.19056 -0.05585 0.24990 27 O -0.16060 -0.06231 0.29111 28 O 0.00206 -0.02415 -0.34923 29 O -0.00253 0.00397 0.49692 30 O -0.45556 -0.00006 -0.66248 31 O 0.45470 -0.00001 -0.66346 32 O -0.01452 0.00466 0.01180 33 O 0.01733 0.08469 0.41425 34 O -0.02285 0.00170 -0.03795 35 O 0.02685 -0.00003 -0.02254 36 O 0.01421 -0.32091 -0.40199 37 O -0.00072 -0.07127 -0.14231 38 O 0.10653 -0.00172 0.01517 39 O -0.10427 -0.00279 0.02551 40 O -0.00308 -0.90535 0.38935 41 O 0.00619 -0.01191 -0.19234 42 O -0.00103 -0.00958 -0.19339 43 O -0.00018 0.00652 1.40431 44 O -0.00021 -0.00019 1.39788 45 O 0.00003 -0.00564 1.40527 46 Ru 0.00064 0.00566 1.63825 47 Ru 0.00167 -0.00178 -2.36035 48 Ru 0.00570 -0.02825 0.39745 49 Ru -0.01083 -0.00250 -0.35411 50 Ru -0.00750 0.15217 0.36675 51 Ru -0.00668 -0.03970 -0.00895 52 Ru 0.01342 -0.41237 0.14610 53 Ru 0.01257 -1.86900 -0.70924 54 Ru 0.00048 0.00018 1.65060 55 Ru 0.00198 0.00138 -2.36227 56 Ru 0.00487 -0.00073 0.42494 57 Ru -0.01137 0.00540 -0.35463 58 Ru -0.00714 -0.00405 -0.05779 59 Ru -0.00959 0.04096 0.00135 60 Ru 0.00691 -0.00395 -0.16124 61 Ru 0.01505 1.86365 -0.72691 62 Ru 0.00057 -0.00582 1.63824 63 Ru 0.00215 0.00020 -2.35962 64 Ru 0.01055 0.02303 0.38464 65 Ru -0.01366 -0.00026 -0.35135 66 Ru -0.00149 -0.16410 0.36075 67 Ru -0.00684 -0.00173 0.03747 68 Ru 0.00584 0.40758 0.13617 69 O 0.00031 -0.11801 0.19816 70 O 0.01263 0.00414 -0.07819 71 O -0.00560 0.10004 0.20158 72 O -0.16814 0.07213 0.26392 73 Ni 0.01998 -0.02219 -0.75611 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi 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 3.203172 -0.001475 20.179181 ( 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 -0.005121 -0.007296 23.348940 ( 0.0000, 0.0000, 0.0000) 9 O 3.200084 -0.000164 22.717189 ( 0.0000, 0.0000, 0.0000) 10 O 1.248515 1.552847 21.415191 ( 0.0000, 0.0000, 0.0000) 11 O 5.156604 1.553802 21.412397 ( 0.0000, 0.0000, 0.0000) 12 O -0.009774 0.043967 25.778737 ( 0.0000, 0.0000, 0.0000) 13 O 4.420250 1.561876 24.626229 ( 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 3.202447 3.107677 20.181920 ( 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 -0.004727 3.108125 23.381057 ( 0.0000, 0.0000, 0.0000) 23 O 3.199874 3.107330 22.717979 ( 0.0000, 0.0000, 0.0000) 24 O 1.249214 4.661219 21.413564 ( 0.0000, 0.0000, 0.0000) 25 O 5.156690 4.660055 21.410857 ( 0.0000, 0.0000, 0.0000) 26 O 4.420832 4.647557 24.637205 ( 0.0000, 0.0000, 0.0000) 27 O 1.953976 4.649188 24.626433 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205166 6.217418 20.177064 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006768 6.215235 23.349026 ( 0.0000, 0.0000, 0.0000) 37 O 3.200980 6.214287 22.719307 ( 0.0000, 0.0000, 0.0000) 38 O 1.254723 7.768500 21.412743 ( 0.0000, 0.0000, 0.0000) 39 O 5.151522 7.769677 21.410260 ( 0.0000, 0.0000, 0.0000) 40 O -0.005466 6.169347 25.777127 ( 0.0000, 0.0000, 0.0000) 41 O 4.405333 7.770582 24.647166 ( 0.0000, 0.0000, 0.0000) 42 O 1.967970 7.768650 24.632278 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005047 0.001785 21.434478 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203777 1.550452 21.456855 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185457 -0.020190 24.848151 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012104 1.494777 24.649121 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005172 3.107434 21.404525 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204241 4.665697 21.456716 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185592 3.105440 24.823065 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.011428 4.715770 24.651105 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004920 6.211428 21.434803 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204484 7.769820 21.460175 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186498 6.233595 24.852435 ( 0.0000, 0.0000, 0.0000) 69 O 3.189364 6.180591 26.543591 ( 0.0000, 0.0000, 0.0000) 70 O 3.185317 3.084294 26.537468 ( 0.0000, 0.0000, 0.0000) 71 O 3.186000 0.040619 26.538856 ( 0.0000, 0.0000, 0.0000) 72 O 1.951722 1.560800 24.620190 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.011794 7.769548 24.648630 ( 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 21:05:03 -1.64 +inf -523.909194 3 1 -0.3799 iter: 2 21:06:03 -1.96 -2.40 -547.642510 4 1 +0.1959 iter: 3 21:07:02 -2.17 -1.41 -524.047049 4 1 -0.3817 iter: 4 21:08:01 -2.93 -2.22 -523.684720 3 1 -0.5339 iter: 5 21:09:00 -3.44 -2.54 -523.669522 4 1 -0.5951 iter: 6 21:09:59 -3.73 -2.51 -523.518093 3 1 -0.4988 iter: 7 21:10:58 -4.02 -2.97 -523.502498 3 1 -0.3640 iter: 8 21:11:57 -4.51 -2.86 -523.500205 3 1 -0.3563 iter: 9 21:12:58 -4.50 -3.01 -523.521828 3 1 -0.4298 iter: 10 21:13:56 -4.52 -2.93 -523.496999 3 1 -0.3873 iter: 11 21:14:55 -4.53 -3.26 -523.491346 3 1 -0.3479 iter: 12 21:15:54 -4.80 -3.44 -523.504770 3 1 -0.3791 iter: 13 21:16:53 -4.76 -3.21 -523.487628 3 1 -0.3096 iter: 14 21:17:52 -4.90 -3.47 -523.493315 3 1 -0.2732 iter: 15 21:18:51 -5.34 -3.19 -523.491733 3 1 -0.2854 iter: 16 21:19:50 -5.64 -3.70 -523.492363 2 1 -0.2814 iter: 17 21:20:50 -5.89 -3.80 -523.493651 2 1 -0.2797 iter: 18 21:21:48 -5.82 -3.96 -523.495483 2 1 -0.2692 iter: 19 21:22:48 -5.81 -3.94 -523.493744 2 1 -0.2473 iter: 20 21:23:47 -6.08 -4.11 -523.494637 2 1 -0.2305 iter: 21 21:24:46 -6.33 -4.24 -523.495651 2 1 -0.2228 iter: 22 21:25:45 -6.42 -4.09 -523.494959 2 1 -0.1958 iter: 23 21:26:44 -6.48 -4.25 -523.495762 2 1 -0.1806 iter: 24 21:27:43 -6.60 -4.42 -523.495734 2 1 -0.1664 iter: 25 21:28:42 -6.73 -4.46 -523.496564 2 1 -0.1548 iter: 26 21:29:41 -6.77 -4.68 -523.496566 2 1 -0.1378 iter: 27 21:30:41 -6.66 -4.50 -523.497290 2 1 -0.1164 iter: 28 21:31:40 -6.51 -4.74 -523.497697 2 1 -0.0937 iter: 29 21:32:38 -6.46 -4.69 -523.498188 2 1 -0.0707 iter: 30 21:33:37 -6.54 -4.52 -523.498534 2 1 -0.0555 iter: 31 21:34:36 -6.70 -4.63 -523.498721 2 1 -0.0522 iter: 32 21:35:35 -6.98 -4.69 -523.498738 2 1 -0.0568 iter: 33 21:36:34 -7.31 -4.71 -523.499077 2 1 -0.0465 iter: 34 21:37:33 -6.71 -4.75 -523.499684 2 1 -0.0161 iter: 35 21:38:32 -6.55 -4.82 -523.499957 2 1 -0.0008 iter: 36 21:39:31 -6.65 -4.61 -523.500080 2 1 +0.0108 iter: 37 21:40:30 -6.68 -4.51 -523.500541 2 1 +0.0349 iter: 38 21:41:29 -6.54 -4.48 -523.500961 2 1 +0.0524 iter: 39 21:42:28 -6.44 -4.47 -523.500078 2 1 +0.0282 iter: 40 21:43:27 -6.77 -4.55 -523.501041 2 1 +0.0454 iter: 41 21:44:26 -6.74 -4.73 -523.501594 2 1 +0.0679 iter: 42 21:45:25 -6.53 -4.66 -523.502237 2 1 +0.0919 iter: 43 21:46:24 -6.13 -4.33 -523.503989 2 1 +0.1450 iter: 44 21:47:23 -5.89 -4.61 -523.504699 2 1 +0.1900 iter: 45 21:48:22 -5.77 -4.25 -523.502118 2 1 +0.1426 iter: 46 21:49:21 -5.39 -4.16 -523.507257 2 1 +0.2691 iter: 47 21:50:20 -5.14 -4.25 -523.512574 2 1 +0.4102 iter: 48 21:51:19 -5.21 -4.41 -523.513204 2 1 +0.4187 iter: 49 21:52:18 -5.08 -4.26 -523.520214 2 1 +0.5461 iter: 50 21:53:17 -5.11 -4.02 -523.514833 2 1 +0.4786 iter: 51 21:54:15 -6.11 -4.19 -523.515389 2 1 +0.4770 iter: 52 21:55:14 -5.17 -4.22 -523.522881 2 1 +0.6400 iter: 53 21:56:14 -4.83 -4.14 -523.510845 2 1 +0.4714 iter: 54 21:57:13 -5.45 -3.85 -523.513488 2 1 +0.4782 iter: 55 21:58:11 -5.42 -3.73 -523.518948 2 1 +0.5652 iter: 56 21:59:10 -5.58 -4.06 -523.520651 2 1 +0.6100 iter: 57 22:00:09 -4.74 -4.07 -523.529521 3 1 +0.8704 iter: 58 22:01:08 -4.63 -3.93 -523.538459 2 1 +1.0524 iter: 59 22:02:07 -4.20 -3.84 -523.512741 2 1 +0.6927 iter: 60 22:03:06 -4.68 -3.75 -523.517178 2 1 +0.6223 iter: 61 22:04:04 -5.04 -3.86 -523.520938 2 1 +0.6235 iter: 62 22:05:03 -5.55 -4.06 -523.521752 2 1 +0.6495 iter: 63 22:06:02 -5.93 -3.97 -523.523710 2 1 +0.6864 iter: 64 22:07:02 -6.54 -4.00 -523.523161 2 1 +0.6811 iter: 65 22:08:01 -5.26 -4.00 -523.526611 3 1 +0.8187 iter: 66 22:09:00 -4.37 -3.77 -523.501473 3 1 +0.4284 iter: 67 22:09:58 -4.17 -3.98 -523.527747 2 1 +0.7534 iter: 68 22:10:57 -4.40 -3.68 -523.535773 2 1 +1.0368 iter: 69 22:11:56 -4.56 -3.88 -523.542576 2 1 +1.1485 iter: 70 22:12:55 -4.24 -3.31 -523.516930 2 1 +0.7737 iter: 71 22:13:54 -4.74 -3.81 -523.527406 2 1 +0.7662 iter: 72 22:14:53 -4.45 -3.94 -523.537888 2 1 +1.0604 iter: 73 22:15:52 -4.42 -3.88 -523.546586 2 1 +1.2775 iter: 74 22:16:51 -4.30 -3.60 -523.534207 2 1 +1.0213 iter: 75 22:17:50 -4.98 -3.45 -523.535652 2 1 +1.0179 iter: 76 22:18:49 -5.03 -3.27 -523.530021 2 1 +0.9024 iter: 77 22:19:48 -5.31 -3.44 -523.530822 2 1 +0.8781 iter: 78 22:20:46 -5.25 -3.82 -523.524675 2 1 +0.7652 iter: 79 22:21:45 -5.20 -3.97 -523.523081 2 1 +0.7101 iter: 80 22:22:44 -5.13 -3.97 -523.516105 2 1 +0.5856 iter: 81 22:23:43 -4.82 -4.04 -523.507119 2 1 +0.3867 iter: 82 22:24:42 -4.60 -4.05 -523.499761 2 1 +0.1854 iter: 83 22:25:41 -4.68 -4.04 -523.499775 2 1 +0.0595 iter: 84 22:26:40 -4.20 -3.89 -523.509162 2 1 +0.4970 iter: 85 22:27:39 -4.50 -3.75 -523.510275 2 1 +0.3636 iter: 86 22:28:38 -5.52 -4.27 -523.513414 2 1 +0.4343 iter: 87 22:29:37 -5.70 -4.14 -523.514011 2 1 +0.4575 iter: 88 22:30:36 -5.87 -4.16 -523.512036 2 1 +0.4137 iter: 89 22:31:35 -6.63 -4.40 -523.512535 2 1 +0.4184 iter: 90 22:32:34 -6.98 -4.42 -523.511256 2 1 +0.4063 iter: 91 22:33:33 -6.76 -4.28 -523.511677 2 1 +0.3854 iter: 92 22:34:32 -6.56 -4.39 -523.512775 2 1 +0.4104 iter: 93 22:35:31 -6.95 -4.42 -523.512668 2 1 +0.4108 iter: 94 22:36:31 -6.49 -4.46 -523.512758 2 1 +0.4424 iter: 95 22:37:30 -6.51 -3.94 -523.512609 2 1 +0.4284 iter: 96 22:38:29 -5.83 -4.29 -523.517466 2 1 +0.4935 iter: 97 22:39:27 -5.96 -4.35 -523.515584 2 1 +0.4927 iter: 98 22:40:26 -6.25 -4.39 -523.516748 2 1 +0.5133 iter: 99 22:41:25 -5.68 -4.43 -523.521309 2 1 +0.5942 iter: 100 22:42:24 -5.72 -4.47 -523.520915 2 1 +0.6152 iter: 101 22:43:24 -5.91 -4.21 -523.521085 2 1 +0.6319 iter: 102 22:44:23 -5.98 -4.08 -523.523371 2 1 +0.6771 iter: 103 22:45:22 -5.77 -4.04 -523.525614 2 1 +0.7152 iter: 104 22:46:21 -5.91 -4.33 -523.523355 2 1 +0.6982 iter: 105 22:47:20 -5.54 -4.17 -523.528279 2 1 +0.7762 iter: 106 22:48:19 -5.14 -4.25 -523.534427 2 1 +0.8858 iter: 107 22:49:18 -4.98 -4.34 -523.526766 2 1 +0.7830 iter: 108 22:50:17 -5.71 -4.04 -523.530110 2 1 +0.8154 iter: 109 22:51:16 -4.81 -4.05 -523.540686 2 1 +0.9994 iter: 110 22:52:15 -5.00 -4.14 -523.543445 2 1 +1.0599 iter: 111 22:53:18 -5.27 -4.15 -523.541676 2 1 +1.0406 iter: 112 22:54:18 -5.84 -4.05 -523.542740 2 1 +1.0655 iter: 113 22:55:17 -5.68 -4.07 -523.539715 2 1 +1.0201 iter: 114 22:56:16 -4.63 -3.99 -523.547522 3 1 +1.2461 iter: 115 22:57:15 -4.71 -3.88 -523.553233 2 1 +1.3211 iter: 116 22:58:14 -4.29 -3.99 -523.533363 3 1 +0.9850 iter: 117 22:59:13 -4.44 -3.75 -523.530517 2 1 +0.8251 iter: 118 23:00:13 -4.77 -3.75 -523.535456 2 1 +0.8939 iter: 119 23:01:12 -5.49 -3.97 -523.536349 2 1 +0.9240 iter: 120 23:02:11 -5.30 -4.03 -523.529676 2 1 +0.8574 iter: 121 23:03:10 -4.99 -3.91 -523.538361 2 1 +0.9787 iter: 122 23:04:09 -4.72 -4.17 -523.545547 2 1 +1.1421 iter: 123 23:05:08 -4.71 -4.13 -523.549859 2 1 +1.2155 iter: 124 23:06:07 -5.11 -4.01 -523.548868 2 1 +1.1739 iter: 125 23:07:06 -5.30 -3.98 -523.543828 2 1 +1.1112 iter: 126 23:08:05 -5.91 -3.92 -523.544743 2 1 +1.1125 iter: 127 23:09:04 -6.26 -3.95 -523.544135 2 1 +1.1013 iter: 128 23:10:03 -5.31 -3.96 -523.538388 2 1 +0.9963 iter: 129 23:11:02 -5.32 -3.90 -523.536078 2 1 +0.9365 iter: 130 23:12:02 -4.87 -3.89 -523.543732 2 1 +1.0717 iter: 131 23:13:01 -4.83 -4.12 -523.548944 2 1 +1.1867 iter: 132 23:13:59 -4.74 -4.15 -523.553370 2 1 +1.3047 iter: 133 23:14:58 -4.80 -4.11 -523.549744 2 1 +1.2187 iter: 134 23:15:57 -5.82 -3.87 -523.550097 2 1 +1.2164 iter: 135 23:16:56 -5.79 -3.92 -523.548181 2 1 +1.1849 iter: 136 23:17:55 -5.69 -3.88 -523.551458 2 1 +1.2133 iter: 137 23:18:54 -5.10 -3.98 -523.554705 2 1 +1.3217 iter: 138 23:19:54 -5.12 -4.09 -523.556459 2 1 +1.3635 iter: 139 23:20:53 -4.39 -4.00 -523.551250 3 1 +1.5878 iter: 140 23:21:52 -4.71 -3.89 -523.559842 2 1 +1.5784 iter: 141 23:22:51 -4.36 -3.91 -523.553910 3 1 +1.3856 iter: 142 23:23:50 -4.90 -3.75 -523.556320 2 1 +1.3509 iter: 143 23:24:49 -5.31 -3.91 -523.555833 2 1 +1.3597 iter: 144 23:25:48 -5.69 -3.90 -523.556860 2 1 +1.3965 iter: 145 23:26:47 -6.37 -3.87 -523.557236 2 1 +1.3822 iter: 146 23:27:46 -6.11 -3.84 -523.557149 2 1 +1.4085 iter: 147 23:28:45 -5.14 -3.92 -523.562633 2 1 +1.3815 iter: 148 23:29:44 -5.26 -3.59 -523.559320 2 1 +1.4501 iter: 149 23:30:43 -5.64 -4.25 -523.559768 2 1 +1.4656 iter: 150 23:31:42 -6.02 -4.27 -523.560014 2 1 +1.4699 iter: 151 23:32:42 -6.22 -4.26 -523.559818 2 1 +1.4658 iter: 152 23:33:41 -6.39 -4.18 -523.559878 2 1 +1.4819 iter: 153 23:34:40 -6.49 -4.15 -523.561347 2 1 +1.4574 iter: 154 23:35:39 -5.93 -3.95 -523.560144 2 1 +1.4918 iter: 155 23:36:38 -5.64 -4.37 -523.560317 2 1 +1.5170 iter: 156 23:37:37 -5.66 -4.47 -523.560789 2 1 +1.5273 iter: 157 23:38:36 -6.16 -4.47 -523.561151 2 1 +1.5284 iter: 158 23:39:35 -6.47 -4.40 -523.561252 2 1 +1.5289 iter: 159 23:40:34 -6.42 -4.43 -523.561019 2 1 +1.5192 iter: 160 23:41:34 -6.80 -4.09 -523.561521 2 1 +1.5107 iter: 161 23:42:33 -6.52 -4.55 -523.561682 2 1 +1.4782 iter: 162 23:43:32 -6.38 -4.64 -523.561770 2 1 +1.4594 iter: 163 23:44:31 -6.28 -4.62 -523.561463 2 1 +1.4368 iter: 164 23:45:30 -5.98 -4.58 -523.560989 2 1 +1.4098 iter: 165 23:46:29 -5.68 -4.76 -523.560286 2 1 +1.3665 iter: 166 23:47:28 -5.87 -4.82 -523.559831 2 1 +1.3497 iter: 167 23:48:27 -5.94 -4.73 -523.559233 2 1 +1.3244 iter: 168 23:49:26 -5.74 -4.76 -523.558060 2 1 +1.2887 iter: 169 23:50:25 -5.67 -4.78 -523.557102 2 1 +1.2556 iter: 170 23:51:24 -6.17 -4.69 -523.556845 2 1 +1.2521 iter: 171 23:52:23 -6.61 -4.81 -523.557056 2 1 +1.2478 iter: 172 23:53:22 -7.01 -4.97 -523.557110 2 1 +1.2460 iter: 173 23:54:21 -7.06 -5.01 -523.556814 2 1 +1.2378 iter: 174 23:55:20 -6.96 -4.66 -523.557161 2 1 +1.2409 iter: 175 23:56:19 -6.86 -4.78 -523.557477 2 1 +1.2448 iter: 176 23:57:18 -6.77 -4.91 -523.557893 2 1 +1.2512 iter: 177 23:58:17 -6.70 -5.11 -523.558179 2 1 +1.2561 iter: 178 23:59:16 -7.05 -5.19 -523.558296 2 1 +1.2581 iter: 179 00:00:15 -7.35 -5.17 -523.558363 2 1 +1.2595 iter: 180 00:01:14 -7.84 -5.16 -523.558308 2 1 +1.2597 Converged after 180 iterations. Dipole moment: (-54.075846, -53.937547, -0.323808) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.264196) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000091) 1 O ( 0.000000, 0.000000, 0.021736) 2 O ( 0.000000, 0.000000, -0.007866) 3 O ( 0.000000, 0.000000, -0.007894) 4 O ( 0.000000, 0.000000, 0.001526) 5 O ( 0.000000, 0.000000, 0.006919) 6 O ( 0.000000, 0.000000, -0.001148) 7 O ( 0.000000, 0.000000, -0.001073) 8 O ( 0.000000, 0.000000, 0.020231) 9 O ( 0.000000, 0.000000, -0.012222) 10 O ( 0.000000, 0.000000, 0.003215) 11 O ( 0.000000, 0.000000, 0.003373) 12 O ( 0.000000, 0.000000, -0.200914) 13 O ( 0.000000, 0.000000, -0.013457) 14 O ( 0.000000, 0.000000, -0.004139) 15 O ( 0.000000, 0.000000, 0.020873) 16 O ( 0.000000, 0.000000, -0.007852) 17 O ( 0.000000, 0.000000, -0.007882) 18 O ( 0.000000, 0.000000, 0.003718) 19 O ( 0.000000, 0.000000, -0.006335) 20 O ( 0.000000, 0.000000, -0.001139) 21 O ( 0.000000, 0.000000, -0.001074) 22 O ( 0.000000, 0.000000, 0.015381) 23 O ( 0.000000, 0.000000, -0.009104) 24 O ( 0.000000, 0.000000, 0.003160) 25 O ( 0.000000, 0.000000, 0.003398) 26 O ( 0.000000, 0.000000, -0.013582) 27 O ( 0.000000, 0.000000, -0.013548) 28 O ( 0.000000, 0.000000, 0.000088) 29 O ( 0.000000, 0.000000, 0.021770) 30 O ( 0.000000, 0.000000, -0.005880) 31 O ( 0.000000, 0.000000, -0.005895) 32 O ( 0.000000, 0.000000, 0.001235) 33 O ( 0.000000, 0.000000, 0.006906) 34 O ( 0.000000, 0.000000, -0.000751) 35 O ( 0.000000, 0.000000, -0.000687) 36 O ( 0.000000, 0.000000, 0.020448) 37 O ( 0.000000, 0.000000, -0.012543) 38 O ( 0.000000, 0.000000, -0.001659) 39 O ( 0.000000, 0.000000, -0.001364) 40 O ( 0.000000, 0.000000, -0.201346) 41 O ( 0.000000, 0.000000, 0.005249) 42 O ( 0.000000, 0.000000, 0.004696) 43 O ( 0.000000, 0.000000, 0.129614) 44 O ( 0.000000, 0.000000, 0.133453) 45 O ( 0.000000, 0.000000, 0.129843) 46 Ru ( 0.000000, 0.000000, -0.091432) 47 Ru ( 0.000000, 0.000000, 0.530658) 48 Ru ( 0.000000, 0.000000, -0.057773) 49 Ru ( 0.000000, 0.000000, 0.006036) 50 Ru ( 0.000000, 0.000000, -0.039011) 51 Ru ( 0.000000, 0.000000, -0.018427) 52 Ru ( 0.000000, 0.000000, 0.134319) 53 Ru ( 0.000000, 0.000000, -0.663490) 54 Ru ( 0.000000, 0.000000, -0.150531) 55 Ru ( 0.000000, 0.000000, 0.532406) 56 Ru ( 0.000000, 0.000000, -0.070142) 57 Ru ( 0.000000, 0.000000, 0.005773) 58 Ru ( 0.000000, 0.000000, 0.137589) 59 Ru ( 0.000000, 0.000000, -0.020403) 60 Ru ( 0.000000, 0.000000, 0.131109) 61 Ru ( 0.000000, 0.000000, -0.660321) 62 Ru ( 0.000000, 0.000000, -0.091270) 63 Ru ( 0.000000, 0.000000, 0.496537) 64 Ru ( 0.000000, 0.000000, -0.057201) 65 Ru ( 0.000000, 0.000000, 0.035889) 66 Ru ( 0.000000, 0.000000, -0.039005) 67 Ru ( 0.000000, 0.000000, 0.012838) 68 Ru ( 0.000000, 0.000000, 0.140736) 69 O ( 0.000000, 0.000000, 0.083995) 70 O ( 0.000000, 0.000000, 0.055611) 71 O ( 0.000000, 0.000000, 0.079665) 72 O ( 0.000000, 0.000000, -0.013548) 73 Ni ( 0.000000, 0.000000, 0.732586) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +395.254149 Potential: -556.485677 External: +0.000000 XC: -384.926392 Entropy (-ST): -1.705327 Local: +23.452276 -------------------------- Free energy: -524.410972 Extrapolated: -523.558308 Dipole-layer corrected work functions: 5.656717, 6.639123 eV Spin contamination: 2.947506 electrons Fermi level: -6.14792 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29562 0.27137 -6.22689 0.22925 0 341 -6.15512 0.17266 -6.11545 0.13984 0 342 -6.14366 0.16312 -6.09129 0.12069 0 343 -6.11474 0.13927 -6.07101 0.10556 1 340 -6.23882 0.23760 -6.19036 0.20151 1 341 -6.19038 0.20153 -6.14350 0.16298 1 342 -6.17883 0.19222 -6.08825 0.11837 1 343 -6.10889 0.13455 -6.03666 0.08246 No gap Forces in eV/Ang: 0 O 0.00184 0.02535 -0.35744 1 O -0.00138 -0.00604 0.44164 2 O -0.47538 -0.00297 -0.66853 3 O 0.47490 -0.00278 -0.66888 4 O -0.00462 -0.00193 -0.01792 5 O 0.01821 -0.11685 0.44742 6 O -0.03469 0.01201 -0.05136 7 O 0.03805 0.01143 -0.03911 8 O 0.01413 0.14792 -0.30836 9 O -0.00380 0.06972 -0.07993 10 O -0.03388 0.11557 -0.00551 11 O 0.02530 0.11089 -0.01197 12 O -0.00229 0.41418 0.33053 13 O 0.12241 -0.06989 0.20787 14 O 0.00128 -0.00045 -0.36965 15 O -0.00119 -0.00048 0.41783 16 O -0.47581 0.00298 -0.66867 17 O 0.47523 0.00274 -0.66915 18 O -0.00843 0.00205 -0.01536 19 O 0.01725 -0.00617 0.14993 20 O -0.03348 -0.01520 -0.05352 21 O 0.03743 -0.01294 -0.03918 22 O -0.01199 -0.01466 0.49628 23 O -0.00733 -0.00234 0.03817 24 O -0.03063 -0.12804 0.00731 25 O 0.02066 -0.11917 -0.00255 26 O 0.12644 0.09429 0.16422 27 O -0.08716 0.07716 0.20016 28 O 0.00199 -0.02726 -0.35659 29 O -0.00262 0.00752 0.44209 30 O -0.46753 -0.00010 -0.67065 31 O 0.46661 -0.00006 -0.67135 32 O -0.01271 -0.00229 -0.01473 33 O 0.01733 0.10790 0.44491 34 O -0.02763 0.00149 -0.05106 35 O 0.03164 -0.00010 -0.03636 36 O 0.02067 -0.11206 -0.30641 37 O -0.00083 -0.06889 -0.06687 38 O 0.05586 -0.00196 0.06404 39 O -0.05695 -0.00403 0.08665 40 O -0.02131 -0.40051 0.36759 41 O 0.09215 -0.00867 -0.18162 42 O -0.08104 -0.00986 -0.15491 43 O -0.00037 0.01047 1.48755 44 O -0.00032 0.00019 1.47271 45 O -0.00021 -0.01010 1.48796 46 Ru 0.00073 0.00598 1.64683 47 Ru 0.00168 -0.00170 -2.42421 48 Ru 0.00570 -0.03043 0.47104 49 Ru -0.01061 -0.01750 -0.32792 50 Ru -0.00365 0.15530 -0.00431 51 Ru -0.00643 -0.00713 -0.02120 52 Ru 0.00709 -0.13711 0.13044 53 Ru 0.01184 -0.98807 -0.58530 54 Ru 0.00052 0.00015 1.65528 55 Ru 0.00210 0.00142 -2.42667 56 Ru 0.00474 -0.00043 0.50611 57 Ru -0.01112 0.02028 -0.32870 58 Ru -0.00672 -0.00540 0.05808 59 Ru -0.00767 0.00901 -0.01363 60 Ru 0.00701 0.00036 -0.12909 61 Ru 0.01588 0.97818 -0.58641 62 Ru 0.00067 -0.00612 1.64686 63 Ru 0.00245 0.00010 -2.41284 64 Ru 0.01020 0.02461 0.45913 65 Ru -0.01341 0.00050 -0.30868 66 Ru -0.00044 -0.16032 -0.00953 67 Ru -0.00590 -0.00273 -0.02281 68 Ru 0.00487 0.12999 0.12691 69 O -0.00225 -0.09947 0.18298 70 O 0.01035 0.00453 -0.11316 71 O -0.00630 0.09033 0.18738 72 O -0.09095 -0.06251 0.18365 73 Ni 0.01915 -0.01676 -0.26506 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi 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 3.203038 -0.001600 20.178793 ( 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 -0.004750 -0.001571 23.339247 ( 0.0000, 0.0000, 0.0000) 9 O 3.199976 0.001880 22.714206 ( 0.0000, 0.0000, 0.0000) 10 O 1.247530 1.556095 21.414843 ( 0.0000, 0.0000, 0.0000) 11 O 5.157338 1.556944 21.411889 ( 0.0000, 0.0000, 0.0000) 12 O -0.009722 0.060059 25.788417 ( 0.0000, 0.0000, 0.0000) 13 O 4.424360 1.560959 24.632784 ( 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 3.202211 3.107741 20.181719 ( 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 -0.005144 3.107642 23.397254 ( 0.0000, 0.0000, 0.0000) 23 O 3.199651 3.107267 22.719102 ( 0.0000, 0.0000, 0.0000) 24 O 1.248338 4.657620 21.413600 ( 0.0000, 0.0000, 0.0000) 25 O 5.157281 4.656665 21.410619 ( 0.0000, 0.0000, 0.0000) 26 O 4.425152 4.649069 24.642651 ( 0.0000, 0.0000, 0.0000) 27 O 1.950730 4.650251 24.632923 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204780 6.217416 20.176776 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006237 6.210478 23.339298 ( 0.0000, 0.0000, 0.0000) 37 O 3.200955 6.212268 22.716733 ( 0.0000, 0.0000, 0.0000) 38 O 1.256751 7.768444 21.414186 ( 0.0000, 0.0000, 0.0000) 39 O 5.149458 7.769569 21.412266 ( 0.0000, 0.0000, 0.0000) 40 O -0.006000 6.153713 25.788019 ( 0.0000, 0.0000, 0.0000) 41 O 4.407313 7.770306 24.641771 ( 0.0000, 0.0000, 0.0000) 42 O 1.966275 7.768367 24.627481 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004910 0.006294 21.437283 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203590 1.550035 21.456389 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185723 -0.026644 24.852687 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011754 1.459072 24.631092 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004970 3.107288 21.405221 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204004 4.666162 21.456493 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185804 3.105440 24.818318 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010970 4.751233 24.632936 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004899 6.206722 21.437452 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204309 7.769748 21.460057 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186656 6.239847 24.856850 ( 0.0000, 0.0000, 0.0000) 69 O 3.189321 6.177547 26.548454 ( 0.0000, 0.0000, 0.0000) 70 O 3.185608 3.084419 26.535229 ( 0.0000, 0.0000, 0.0000) 71 O 3.185833 0.043338 26.543856 ( 0.0000, 0.0000, 0.0000) 72 O 1.948330 1.560112 24.626135 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.011225 7.769022 24.637025 ( 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 00:03:28 -1.66 +inf -523.894934 3 1 +1.2002 iter: 2 00:04:27 -2.22 -2.54 -532.045868 3 1 +1.7681 iter: 3 00:05:26 -2.48 -1.60 -523.690266 3 1 +1.0178 iter: 4 00:06:26 -3.15 -2.59 -523.708958 3 1 +1.0686 iter: 5 00:07:25 -3.49 -2.80 -523.760537 3 1 +0.9041 iter: 6 00:08:24 -3.75 -2.59 -523.660280 3 1 +1.1707 iter: 7 00:09:24 -4.18 -3.08 -523.656293 3 1 +1.3326 iter: 8 00:10:22 -4.67 -2.98 -523.656589 2 1 +1.3481 iter: 9 00:11:22 -4.59 -3.10 -523.668435 2 1 +1.2189 iter: 10 00:12:21 -4.69 -3.13 -523.651380 3 1 +1.2818 iter: 11 00:13:21 -4.83 -3.38 -523.662081 3 1 +1.3719 iter: 12 00:14:20 -4.65 -3.05 -523.662958 3 1 +1.2583 iter: 13 00:15:18 -4.88 -3.27 -523.652558 3 1 +1.3036 iter: 14 00:16:17 -5.13 -3.57 -523.657395 2 1 +1.2708 iter: 15 00:17:16 -5.37 -3.56 -523.654250 2 1 +1.2958 iter: 16 00:18:16 -5.83 -3.87 -523.655348 2 1 +1.2870 iter: 17 00:19:15 -6.03 -3.89 -523.655949 2 1 +1.2853 iter: 18 00:20:14 -6.13 -3.97 -523.655052 2 1 +1.2902 iter: 19 00:21:13 -6.36 -4.09 -523.655073 2 1 +1.3002 iter: 20 00:22:13 -6.62 -4.13 -523.655385 2 1 +1.2986 iter: 21 00:23:11 -6.65 -4.31 -523.655315 2 1 +1.3006 iter: 22 00:24:10 -6.54 -4.41 -523.654590 2 1 +1.3129 iter: 23 00:25:09 -6.95 -4.19 -523.655068 2 1 +1.3140 iter: 24 00:26:08 -7.22 -4.32 -523.655239 2 1 +1.3140 iter: 25 00:27:07 -7.30 -4.40 -523.655784 2 1 +1.3111 iter: 26 00:28:06 -7.15 -4.71 -523.655774 2 1 +1.3154 iter: 27 00:29:05 -7.08 -4.63 -523.655934 2 1 +1.3169 iter: 28 00:30:04 -7.23 -4.92 -523.656092 2 1 +1.3170 iter: 29 00:31:03 -7.46 -5.01 -523.656187 2 1 +1.3179 Converged after 29 iterations. Dipole moment: (-54.092591, -55.715753, -0.320720) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.310717) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000753) 1 O ( 0.000000, 0.000000, 0.021888) 2 O ( 0.000000, 0.000000, -0.009164) 3 O ( 0.000000, 0.000000, -0.009194) 4 O ( 0.000000, 0.000000, 0.001816) 5 O ( 0.000000, 0.000000, 0.006785) 6 O ( 0.000000, 0.000000, -0.001251) 7 O ( 0.000000, 0.000000, -0.001171) 8 O ( 0.000000, 0.000000, 0.023941) 9 O ( 0.000000, 0.000000, -0.011466) 10 O ( 0.000000, 0.000000, 0.002771) 11 O ( 0.000000, 0.000000, 0.002898) 12 O ( 0.000000, 0.000000, -0.196102) 13 O ( 0.000000, 0.000000, -0.013172) 14 O ( 0.000000, 0.000000, -0.004792) 15 O ( 0.000000, 0.000000, 0.020970) 16 O ( 0.000000, 0.000000, -0.009159) 17 O ( 0.000000, 0.000000, -0.009189) 18 O ( 0.000000, 0.000000, 0.004091) 19 O ( 0.000000, 0.000000, -0.007099) 20 O ( 0.000000, 0.000000, -0.001239) 21 O ( 0.000000, 0.000000, -0.001169) 22 O ( 0.000000, 0.000000, 0.017295) 23 O ( 0.000000, 0.000000, -0.010241) 24 O ( 0.000000, 0.000000, 0.002729) 25 O ( 0.000000, 0.000000, 0.002914) 26 O ( 0.000000, 0.000000, -0.013306) 27 O ( 0.000000, 0.000000, -0.013262) 28 O ( 0.000000, 0.000000, -0.000765) 29 O ( 0.000000, 0.000000, 0.021917) 30 O ( 0.000000, 0.000000, -0.007543) 31 O ( 0.000000, 0.000000, -0.007563) 32 O ( 0.000000, 0.000000, 0.001523) 33 O ( 0.000000, 0.000000, 0.006785) 34 O ( 0.000000, 0.000000, -0.000894) 35 O ( 0.000000, 0.000000, -0.000830) 36 O ( 0.000000, 0.000000, 0.024325) 37 O ( 0.000000, 0.000000, -0.011755) 38 O ( 0.000000, 0.000000, -0.000530) 39 O ( 0.000000, 0.000000, -0.000265) 40 O ( 0.000000, 0.000000, -0.196551) 41 O ( 0.000000, 0.000000, 0.004438) 42 O ( 0.000000, 0.000000, 0.003969) 43 O ( 0.000000, 0.000000, 0.131108) 44 O ( 0.000000, 0.000000, 0.133776) 45 O ( 0.000000, 0.000000, 0.131337) 46 Ru ( 0.000000, 0.000000, -0.118258) 47 Ru ( 0.000000, 0.000000, 0.535715) 48 Ru ( 0.000000, 0.000000, -0.062577) 49 Ru ( 0.000000, 0.000000, 0.007350) 50 Ru ( 0.000000, 0.000000, -0.030903) 51 Ru ( 0.000000, 0.000000, -0.015075) 52 Ru ( 0.000000, 0.000000, 0.130642) 53 Ru ( 0.000000, 0.000000, -0.655322) 54 Ru ( 0.000000, 0.000000, -0.162445) 55 Ru ( 0.000000, 0.000000, 0.537455) 56 Ru ( 0.000000, 0.000000, -0.072748) 57 Ru ( 0.000000, 0.000000, 0.007152) 58 Ru ( 0.000000, 0.000000, 0.121650) 59 Ru ( 0.000000, 0.000000, -0.016933) 60 Ru ( 0.000000, 0.000000, 0.146449) 61 Ru ( 0.000000, 0.000000, -0.653414) 62 Ru ( 0.000000, 0.000000, -0.118377) 63 Ru ( 0.000000, 0.000000, 0.514483) 64 Ru ( 0.000000, 0.000000, -0.061960) 65 Ru ( 0.000000, 0.000000, 0.039179) 66 Ru ( 0.000000, 0.000000, -0.030758) 67 Ru ( 0.000000, 0.000000, 0.016783) 68 Ru ( 0.000000, 0.000000, 0.136788) 69 O ( 0.000000, 0.000000, 0.082253) 70 O ( 0.000000, 0.000000, 0.064615) 71 O ( 0.000000, 0.000000, 0.078050) 72 O ( 0.000000, 0.000000, -0.013251) 73 Ni ( 0.000000, 0.000000, 0.765987) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +400.791542 Potential: -561.122650 External: +0.000000 XC: -385.911232 Entropy (-ST): -1.703830 Local: +23.438068 -------------------------- Free energy: -524.508102 Extrapolated: -523.656187 Dipole-layer corrected work functions: 5.656322, 6.629358 eV Spin contamination: 2.984522 electrons Fermi level: -6.14284 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27901 0.26534 -6.21960 0.22766 0 341 -6.14869 0.17154 -6.10282 0.13375 0 342 -6.13955 0.16392 -6.09105 0.12445 0 343 -6.11869 0.14664 -6.06342 0.10376 1 340 -6.23739 0.24007 -6.17946 0.19685 1 341 -6.18589 0.20200 -6.13873 0.16324 1 342 -6.16913 0.18845 -6.08203 0.11750 1 343 -6.10657 0.13677 -6.03014 0.08157 No gap Forces in eV/Ang: 0 O 0.00179 0.02975 -0.36425 1 O -0.00135 -0.00561 0.44347 2 O -0.47538 -0.00382 -0.66877 3 O 0.47498 -0.00364 -0.66910 4 O -0.00284 0.00483 -0.00845 5 O 0.01758 -0.12611 0.45597 6 O -0.03499 0.01203 -0.05172 7 O 0.03821 0.01142 -0.03996 8 O -0.00598 -0.10372 -0.27111 9 O -0.00278 0.05562 -0.00828 10 O -0.01303 0.12589 0.01015 11 O 0.00183 0.11439 0.00175 12 O -0.00631 -0.06103 0.31543 13 O 0.07559 -0.18578 0.11286 14 O 0.00121 -0.00065 -0.36992 15 O -0.00108 -0.00054 0.41725 16 O -0.47579 0.00384 -0.66894 17 O 0.47529 0.00362 -0.66938 18 O -0.00680 0.00149 -0.02575 19 O 0.01685 -0.00583 0.12823 20 O -0.03366 -0.01506 -0.05392 21 O 0.03745 -0.01298 -0.04024 22 O -0.00414 -0.00952 0.29128 23 O -0.00495 -0.00237 0.04609 24 O -0.01068 -0.13231 0.02073 25 O -0.00110 -0.11558 0.01039 26 O 0.06886 0.18651 0.09129 27 O -0.03552 0.16930 0.11537 28 O 0.00189 -0.03188 -0.36362 29 O -0.00244 0.00716 0.44404 30 O -0.46705 -0.00012 -0.67089 31 O 0.46615 -0.00008 -0.67152 32 O -0.00910 -0.00888 -0.00635 33 O 0.01700 0.11469 0.45360 34 O -0.02429 0.00129 -0.05216 35 O 0.02816 -0.00010 -0.03834 36 O -0.00247 0.11178 -0.26796 37 O 0.00020 -0.05576 -0.00266 38 O -0.00793 -0.00272 0.07010 39 O -0.00468 -0.00468 0.10147 40 O -0.01090 0.05201 0.32872 41 O 0.14330 -0.00750 -0.17303 42 O -0.12431 -0.01000 -0.10178 43 O -0.00034 0.00805 1.48712 44 O -0.00029 0.00022 1.47457 45 O -0.00020 -0.00771 1.48756 46 Ru 0.00071 0.00663 1.64773 47 Ru 0.00154 -0.00017 -2.42144 48 Ru 0.00551 -0.03207 0.46678 49 Ru -0.01025 -0.02618 -0.30894 50 Ru -0.00166 0.07838 -0.32570 51 Ru -0.00694 0.01524 -0.03388 52 Ru 0.00794 0.06802 0.09773 53 Ru 0.00714 -0.07840 -0.41091 54 Ru 0.00053 0.00012 1.65804 55 Ru 0.00194 -0.00014 -2.42397 56 Ru 0.00444 -0.00000 0.50859 57 Ru -0.01072 0.02892 -0.31004 58 Ru -0.00534 -0.00518 0.12014 59 Ru -0.00661 -0.01471 -0.02845 60 Ru 0.01389 0.00695 -0.07989 61 Ru 0.01098 0.11170 -0.40108 62 Ru 0.00065 -0.00676 1.64780 63 Ru 0.00235 0.00014 -2.41593 64 Ru 0.00944 0.02578 0.45547 65 Ru -0.01271 0.00124 -0.29061 66 Ru -0.00099 -0.08060 -0.32574 67 Ru -0.00497 -0.00242 -0.04318 68 Ru 0.00956 -0.07642 0.09769 69 O -0.01025 -0.06187 0.15591 70 O 0.00519 0.00615 -0.14568 71 O -0.00876 0.06088 0.16272 72 O -0.03712 -0.16719 0.09400 73 Ni 0.01562 -0.00979 0.13604 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi 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 3.202938 -0.001575 20.178542 ( 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 -0.004770 -0.001277 23.330398 ( 0.0000, 0.0000, 0.0000) 9 O 3.199887 0.003649 22.712802 ( 0.0000, 0.0000, 0.0000) 10 O 1.246964 1.559608 21.414852 ( 0.0000, 0.0000, 0.0000) 11 O 5.157599 1.560204 21.411689 ( 0.0000, 0.0000, 0.0000) 12 O -0.009803 0.065647 25.797872 ( 0.0000, 0.0000, 0.0000) 13 O 4.427459 1.557431 24.637346 ( 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 3.202003 3.107794 20.181228 ( 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 -0.005360 3.107274 23.409066 ( 0.0000, 0.0000, 0.0000) 23 O 3.199476 3.107201 22.720383 ( 0.0000, 0.0000, 0.0000) 24 O 1.247858 4.653873 21.413949 ( 0.0000, 0.0000, 0.0000) 25 O 5.157433 4.653302 21.410677 ( 0.0000, 0.0000, 0.0000) 26 O 4.428217 4.652751 24.646498 ( 0.0000, 0.0000, 0.0000) 27 O 1.948645 4.653456 24.637572 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204467 6.217267 20.176602 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006155 6.210616 23.330460 ( 0.0000, 0.0000, 0.0000) 37 O 3.200951 6.210504 22.715584 ( 0.0000, 0.0000, 0.0000) 38 O 1.257407 7.768372 21.415858 ( 0.0000, 0.0000, 0.0000) 39 O 5.148526 7.769445 21.414708 ( 0.0000, 0.0000, 0.0000) 40 O -0.006364 6.148089 25.798167 ( 0.0000, 0.0000, 0.0000) 41 O 4.410511 7.770059 24.636528 ( 0.0000, 0.0000, 0.0000) 42 O 1.963536 7.768080 24.623796 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004819 0.009291 21.432890 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203392 1.550130 21.455640 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185997 -0.028465 24.856571 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011497 1.443194 24.616689 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004795 3.107144 21.407403 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203791 4.666089 21.455940 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186156 3.105582 24.814586 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010605 4.767730 24.618647 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004869 6.203596 21.433007 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.204153 7.769680 21.459409 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.186908 6.241434 24.860696 ( 0.0000, 0.0000, 0.0000) 69 O 3.189110 6.175274 26.552774 ( 0.0000, 0.0000, 0.0000) 70 O 3.185793 3.084579 26.532253 ( 0.0000, 0.0000, 0.0000) 71 O 3.185613 0.045464 26.548364 ( 0.0000, 0.0000, 0.0000) 72 O 1.946151 1.557041 24.630156 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.010724 7.768643 24.634396 ( 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 00:33:17 -2.10 +inf -523.757296 3 1 +1.6881 iter: 2 00:34:16 -2.39 -2.61 -531.525003 3 1 +0.0992 iter: 3 00:35:15 -2.49 -1.67 -523.656468 3 1 +0.8387 iter: 4 00:36:14 -3.18 -2.79 -523.690917 3 1 +0.9983 iter: 5 00:37:13 -3.70 -2.87 -523.689547 3 1 +1.1675 iter: 6 00:38:13 -3.91 -3.21 -523.681772 3 1 +1.2899 iter: 7 00:39:12 -4.45 -3.27 -523.691804 3 1 +1.2646 iter: 8 00:40:11 -4.80 -3.34 -523.690747 2 1 +1.2618 iter: 9 00:41:10 -4.99 -3.41 -523.684335 3 1 +1.3477 iter: 10 00:42:09 -5.17 -3.31 -523.689497 2 1 +1.2966 iter: 11 00:43:08 -5.25 -3.52 -523.689122 3 1 +1.3238 iter: 12 00:44:07 -5.35 -3.53 -523.687780 3 1 +1.3095 iter: 13 00:45:06 -5.33 -3.78 -523.686523 2 1 +1.3386 iter: 14 00:46:05 -5.61 -3.67 -523.689020 2 1 +1.3184 iter: 15 00:47:04 -6.07 -4.00 -523.688040 2 1 +1.3213 iter: 16 00:48:03 -6.26 -4.16 -523.688522 2 1 +1.3196 iter: 17 00:49:02 -6.64 -4.22 -523.688620 2 1 +1.3218 iter: 18 00:50:01 -6.82 -4.23 -523.688771 2 1 +1.3148 iter: 19 00:51:01 -6.92 -4.05 -523.687932 2 1 +1.3258 iter: 20 00:52:00 -7.17 -4.26 -523.688730 2 1 +1.3236 iter: 21 00:52:59 -6.75 -4.42 -523.688586 2 1 +1.3254 iter: 22 00:53:58 -6.63 -4.53 -523.688328 2 1 +1.3319 iter: 23 00:54:57 -6.90 -4.51 -523.688689 2 1 +1.3328 iter: 24 00:55:56 -7.21 -4.75 -523.688676 2 1 +1.3330 iter: 25 00:56:55 -7.43 -4.71 -523.688812 2 1 +1.3348 Converged after 25 iterations. Dipole moment: (-54.081496, -56.454615, -0.324747) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.326943) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001233) 1 O ( 0.000000, 0.000000, 0.021912) 2 O ( 0.000000, 0.000000, -0.009653) 3 O ( 0.000000, 0.000000, -0.009682) 4 O ( 0.000000, 0.000000, 0.002167) 5 O ( 0.000000, 0.000000, 0.006421) 6 O ( 0.000000, 0.000000, -0.001313) 7 O ( 0.000000, 0.000000, -0.001233) 8 O ( 0.000000, 0.000000, 0.026019) 9 O ( 0.000000, 0.000000, -0.011314) 10 O ( 0.000000, 0.000000, 0.002648) 11 O ( 0.000000, 0.000000, 0.002775) 12 O ( 0.000000, 0.000000, -0.198543) 13 O ( 0.000000, 0.000000, -0.013838) 14 O ( 0.000000, 0.000000, -0.005045) 15 O ( 0.000000, 0.000000, 0.020980) 16 O ( 0.000000, 0.000000, -0.009653) 17 O ( 0.000000, 0.000000, -0.009682) 18 O ( 0.000000, 0.000000, 0.004311) 19 O ( 0.000000, 0.000000, -0.007923) 20 O ( 0.000000, 0.000000, -0.001300) 21 O ( 0.000000, 0.000000, -0.001230) 22 O ( 0.000000, 0.000000, 0.016442) 23 O ( 0.000000, 0.000000, -0.011912) 24 O ( 0.000000, 0.000000, 0.002605) 25 O ( 0.000000, 0.000000, 0.002779) 26 O ( 0.000000, 0.000000, -0.014001) 27 O ( 0.000000, 0.000000, -0.013938) 28 O ( 0.000000, 0.000000, -0.001250) 29 O ( 0.000000, 0.000000, 0.021939) 30 O ( 0.000000, 0.000000, -0.008280) 31 O ( 0.000000, 0.000000, -0.008303) 32 O ( 0.000000, 0.000000, 0.001864) 33 O ( 0.000000, 0.000000, 0.006417) 34 O ( 0.000000, 0.000000, -0.000973) 35 O ( 0.000000, 0.000000, -0.000910) 36 O ( 0.000000, 0.000000, 0.026466) 37 O ( 0.000000, 0.000000, -0.011582) 38 O ( 0.000000, 0.000000, 0.000118) 39 O ( 0.000000, 0.000000, 0.000373) 40 O ( 0.000000, 0.000000, -0.199028) 41 O ( 0.000000, 0.000000, 0.003517) 42 O ( 0.000000, 0.000000, 0.003126) 43 O ( 0.000000, 0.000000, 0.131860) 44 O ( 0.000000, 0.000000, 0.134157) 45 O ( 0.000000, 0.000000, 0.132093) 46 Ru ( 0.000000, 0.000000, -0.130042) 47 Ru ( 0.000000, 0.000000, 0.538050) 48 Ru ( 0.000000, 0.000000, -0.064287) 49 Ru ( 0.000000, 0.000000, 0.005812) 50 Ru ( 0.000000, 0.000000, -0.022495) 51 Ru ( 0.000000, 0.000000, -0.014040) 52 Ru ( 0.000000, 0.000000, 0.131049) 53 Ru ( 0.000000, 0.000000, -0.669609) 54 Ru ( 0.000000, 0.000000, -0.164266) 55 Ru ( 0.000000, 0.000000, 0.539813) 56 Ru ( 0.000000, 0.000000, -0.073765) 57 Ru ( 0.000000, 0.000000, 0.005639) 58 Ru ( 0.000000, 0.000000, 0.112260) 59 Ru ( 0.000000, 0.000000, -0.015679) 60 Ru ( 0.000000, 0.000000, 0.169756) 61 Ru ( 0.000000, 0.000000, -0.668563) 62 Ru ( 0.000000, 0.000000, -0.130330) 63 Ru ( 0.000000, 0.000000, 0.521412) 64 Ru ( 0.000000, 0.000000, -0.063661) 65 Ru ( 0.000000, 0.000000, 0.039539) 66 Ru ( 0.000000, 0.000000, -0.022300) 67 Ru ( 0.000000, 0.000000, 0.017089) 68 Ru ( 0.000000, 0.000000, 0.136980) 69 O ( 0.000000, 0.000000, 0.082083) 70 O ( 0.000000, 0.000000, 0.079482) 71 O ( 0.000000, 0.000000, 0.077908) 72 O ( 0.000000, 0.000000, -0.013898) 73 Ni ( 0.000000, 0.000000, 0.795769) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +402.660124 Potential: -562.703651 External: +0.000000 XC: -386.242002 Entropy (-ST): -1.701628 Local: +23.447531 -------------------------- Free energy: -524.539626 Extrapolated: -523.688812 Dipole-layer corrected work functions: 5.656468, 6.641722 eV Spin contamination: 3.053559 electrons Fermi level: -6.14910 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27586 0.26011 -6.23101 0.23135 0 341 -6.15484 0.17145 -6.10536 0.13079 0 342 -6.14541 0.16360 -6.09877 0.12559 0 343 -6.12536 0.14698 -6.06655 0.10153 1 340 -6.24666 0.24208 -6.18393 0.19541 1 341 -6.19319 0.20283 -6.14477 0.16306 1 342 -6.17278 0.18631 -6.08800 0.11728 1 343 -6.11173 0.13589 -6.03565 0.08111 No gap Forces in eV/Ang: 0 O 0.00173 0.03489 -0.36816 1 O -0.00134 -0.00574 0.44381 2 O -0.47641 -0.00453 -0.66922 3 O 0.47605 -0.00434 -0.66954 4 O -0.00195 0.00825 -0.00097 5 O 0.01705 -0.12468 0.43100 6 O -0.03540 0.01198 -0.05140 7 O 0.03851 0.01130 -0.03993 8 O -0.00614 -0.19298 -0.20338 9 O -0.00107 0.04068 0.00994 10 O 0.00662 0.11110 0.00759 11 O -0.01526 0.09591 0.00044 12 O 0.00626 -0.15748 0.15207 13 O 0.01813 -0.20188 0.04665 14 O 0.00118 -0.00076 -0.36940 15 O -0.00100 -0.00060 0.41605 16 O -0.47678 0.00455 -0.66941 17 O 0.47634 0.00433 -0.66981 18 O -0.00458 0.00082 -0.03627 19 O 0.01655 -0.00593 0.12772 20 O -0.03398 -0.01489 -0.05362 21 O 0.03760 -0.01290 -0.04043 22 O -0.01379 -0.00179 0.19584 23 O -0.00240 -0.00232 0.04628 24 O 0.00798 -0.10741 0.01635 25 O -0.01920 -0.08895 0.01053 26 O 0.01168 0.18142 0.05184 27 O -0.01104 0.16965 0.07610 28 O 0.00181 -0.03718 -0.36776 29 O -0.00230 0.00735 0.44450 30 O -0.46680 -0.00014 -0.67145 31 O 0.46590 -0.00009 -0.67205 32 O -0.00673 -0.01194 0.00019 33 O 0.01663 0.11199 0.42935 34 O -0.02287 0.00113 -0.05125 35 O 0.02655 -0.00011 -0.03805 36 O -0.00846 0.20820 -0.19879 37 O 0.00191 -0.04380 0.00907 38 O -0.03703 -0.00351 0.03117 39 O 0.01807 -0.00489 0.05470 40 O -0.00855 0.16533 0.14442 41 O 0.11369 -0.00659 -0.14047 42 O -0.09805 -0.00876 -0.07227 43 O -0.00032 0.00702 1.48611 44 O -0.00027 0.00024 1.47452 45 O -0.00020 -0.00671 1.48656 46 Ru 0.00067 0.00711 1.64759 47 Ru 0.00147 0.00058 -2.42206 48 Ru 0.00542 -0.03297 0.45947 49 Ru -0.01000 -0.02231 -0.30511 50 Ru -0.00331 0.01004 -0.39693 51 Ru -0.00714 0.02058 -0.01931 52 Ru 0.00932 0.09006 0.10494 53 Ru 0.01167 0.18878 -0.15563 54 Ru 0.00054 0.00011 1.65956 55 Ru 0.00182 -0.00091 -2.42466 56 Ru 0.00414 0.00033 0.50463 57 Ru -0.01041 0.02516 -0.30617 58 Ru -0.00540 -0.00291 0.11218 59 Ru -0.00608 -0.02112 -0.01563 60 Ru 0.01857 0.00373 -0.06757 61 Ru 0.01371 -0.17174 -0.14611 62 Ru 0.00062 -0.00722 1.64770 63 Ru 0.00226 0.00017 -2.41879 64 Ru 0.00883 0.02629 0.44862 65 Ru -0.01206 0.00161 -0.30309 66 Ru -0.00392 -0.01297 -0.39713 67 Ru -0.00453 -0.00165 -0.00898 68 Ru 0.01267 -0.09578 0.10257 69 O -0.01154 -0.02420 0.10426 70 O -0.00254 0.00695 -0.13207 71 O -0.01154 0.02755 0.10740 72 O -0.01078 -0.19228 0.04853 73 Ni 0.01166 -0.00142 0.30657 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 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 3.202831 -0.001402 20.178378 ( 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 -0.004893 -0.004750 23.320233 ( 0.0000, 0.0000, 0.0000) 9 O 3.199809 0.005654 22.711874 ( 0.0000, 0.0000, 0.0000) 10 O 1.246759 1.564186 21.414943 ( 0.0000, 0.0000, 0.0000) 11 O 5.157429 1.564300 21.411503 ( 0.0000, 0.0000, 0.0000) 12 O -0.009677 0.067330 25.806913 ( 0.0000, 0.0000, 0.0000) 13 O 4.429953 1.551241 24.641406 ( 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 3.201774 3.107846 20.180165 ( 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 -0.005820 3.106995 23.421475 ( 0.0000, 0.0000, 0.0000) 23 O 3.199312 3.107111 22.722188 ( 0.0000, 0.0000, 0.0000) 24 O 1.247741 4.649241 21.414448 ( 0.0000, 0.0000, 0.0000) 25 O 5.157101 4.649296 21.410878 ( 0.0000, 0.0000, 0.0000) 26 O 4.430587 4.658562 24.650273 ( 0.0000, 0.0000, 0.0000) 27 O 1.946838 4.658724 24.642394 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204116 6.216935 20.176515 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006285 6.214735 23.320378 ( 0.0000, 0.0000, 0.0000) 37 O 3.200992 6.208430 22.714806 ( 0.0000, 0.0000, 0.0000) 38 O 1.257163 7.768250 21.417395 ( 0.0000, 0.0000, 0.0000) 39 O 5.148180 7.769262 21.417193 ( 0.0000, 0.0000, 0.0000) 40 O -0.006786 6.146621 25.807498 ( 0.0000, 0.0000, 0.0000) 41 O 4.414694 7.769752 24.630157 ( 0.0000, 0.0000, 0.0000) 42 O 1.959958 7.767711 24.619786 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004675 0.011399 21.422563 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203111 1.550573 21.454845 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186393 -0.028634 24.861724 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011062 1.434548 24.604137 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004561 3.106996 21.410849 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203519 4.665647 21.455355 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186786 3.105740 24.810267 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010061 4.777048 24.606335 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004757 6.201324 21.422633 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203955 7.769604 21.459059 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187349 6.241336 24.865765 ( 0.0000, 0.0000, 0.0000) 69 O 3.188742 6.173281 26.557475 ( 0.0000, 0.0000, 0.0000) 70 O 3.185838 3.084828 26.528013 ( 0.0000, 0.0000, 0.0000) 71 O 3.185227 0.047420 26.553248 ( 0.0000, 0.0000, 0.0000) 72 O 1.944280 1.551319 24.633963 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.010150 7.768369 24.638126 ( 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 00:59:09 -2.18 +inf -523.721693 3 1 +1.5468 iter: 2 01:00:09 -2.72 -2.84 -525.524918 4 1 +0.3045 iter: 3 01:01:08 -2.88 -2.01 -523.777357 3 1 +1.2108 iter: 4 01:02:07 -3.47 -2.57 -523.715337 3 1 +1.2009 iter: 5 01:03:06 -4.06 -3.08 -523.710147 3 1 +1.3088 iter: 6 01:04:05 -4.32 -3.29 -523.709730 3 1 +1.3940 iter: 7 01:05:04 -4.73 -3.14 -523.720243 3 1 +1.3032 iter: 8 01:06:03 -5.14 -3.37 -523.715663 3 1 +1.2925 iter: 9 01:07:02 -5.38 -3.44 -523.711670 2 1 +1.3515 iter: 10 01:08:01 -5.31 -3.40 -523.709987 3 1 +1.3475 iter: 11 01:09:00 -5.07 -3.53 -523.714508 3 1 +1.3292 iter: 12 01:09:59 -5.17 -3.77 -523.713732 3 1 +1.3241 iter: 13 01:10:57 -5.74 -4.01 -523.712636 2 1 +1.3357 iter: 14 01:11:56 -6.03 -4.03 -523.714906 2 1 +1.3158 iter: 15 01:12:54 -6.34 -3.87 -523.713395 2 1 +1.3264 iter: 16 01:13:53 -6.52 -4.28 -523.713152 2 1 +1.3348 iter: 17 01:14:52 -6.55 -4.21 -523.713144 2 1 +1.3348 iter: 18 01:15:50 -6.72 -4.43 -523.713360 2 1 +1.3410 iter: 19 01:16:49 -6.96 -4.23 -523.713524 2 1 +1.3390 iter: 20 01:17:47 -7.23 -4.59 -523.713638 2 1 +1.3392 iter: 21 01:18:46 -7.35 -4.67 -523.714023 2 1 +1.3373 iter: 22 01:19:45 -7.68 -4.80 -523.713594 2 1 +1.3408 Converged after 22 iterations. Dipole moment: (-54.061120, -56.704432, -0.329928) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.333830) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001720) 1 O ( 0.000000, 0.000000, 0.021819) 2 O ( 0.000000, 0.000000, -0.010013) 3 O ( 0.000000, 0.000000, -0.010042) 4 O ( 0.000000, 0.000000, 0.002611) 5 O ( 0.000000, 0.000000, 0.006036) 6 O ( 0.000000, 0.000000, -0.001358) 7 O ( 0.000000, 0.000000, -0.001282) 8 O ( 0.000000, 0.000000, 0.027080) 9 O ( 0.000000, 0.000000, -0.011284) 10 O ( 0.000000, 0.000000, 0.002666) 11 O ( 0.000000, 0.000000, 0.002797) 12 O ( 0.000000, 0.000000, -0.200475) 13 O ( 0.000000, 0.000000, -0.014637) 14 O ( 0.000000, 0.000000, -0.005348) 15 O ( 0.000000, 0.000000, 0.020877) 16 O ( 0.000000, 0.000000, -0.010017) 17 O ( 0.000000, 0.000000, -0.010045) 18 O ( 0.000000, 0.000000, 0.004364) 19 O ( 0.000000, 0.000000, -0.008580) 20 O ( 0.000000, 0.000000, -0.001345) 21 O ( 0.000000, 0.000000, -0.001277) 22 O ( 0.000000, 0.000000, 0.014342) 23 O ( 0.000000, 0.000000, -0.014034) 24 O ( 0.000000, 0.000000, 0.002618) 25 O ( 0.000000, 0.000000, 0.002790) 26 O ( 0.000000, 0.000000, -0.014882) 27 O ( 0.000000, 0.000000, -0.014824) 28 O ( 0.000000, 0.000000, -0.001743) 29 O ( 0.000000, 0.000000, 0.021845) 30 O ( 0.000000, 0.000000, -0.008807) 31 O ( 0.000000, 0.000000, -0.008832) 32 O ( 0.000000, 0.000000, 0.002294) 33 O ( 0.000000, 0.000000, 0.006034) 34 O ( 0.000000, 0.000000, -0.001018) 35 O ( 0.000000, 0.000000, -0.000959) 36 O ( 0.000000, 0.000000, 0.027607) 37 O ( 0.000000, 0.000000, -0.011551) 38 O ( 0.000000, 0.000000, 0.000633) 39 O ( 0.000000, 0.000000, 0.000886) 40 O ( 0.000000, 0.000000, -0.201112) 41 O ( 0.000000, 0.000000, 0.002550) 42 O ( 0.000000, 0.000000, 0.002261) 43 O ( 0.000000, 0.000000, 0.132519) 44 O ( 0.000000, 0.000000, 0.134811) 45 O ( 0.000000, 0.000000, 0.132755) 46 Ru ( 0.000000, 0.000000, -0.138186) 47 Ru ( 0.000000, 0.000000, 0.540462) 48 Ru ( 0.000000, 0.000000, -0.065236) 49 Ru ( 0.000000, 0.000000, 0.003855) 50 Ru ( 0.000000, 0.000000, -0.014643) 51 Ru ( 0.000000, 0.000000, -0.015074) 52 Ru ( 0.000000, 0.000000, 0.130377) 53 Ru ( 0.000000, 0.000000, -0.683439) 54 Ru ( 0.000000, 0.000000, -0.165400) 55 Ru ( 0.000000, 0.000000, 0.542239) 56 Ru ( 0.000000, 0.000000, -0.074607) 57 Ru ( 0.000000, 0.000000, 0.003695) 58 Ru ( 0.000000, 0.000000, 0.105355) 59 Ru ( 0.000000, 0.000000, -0.016393) 60 Ru ( 0.000000, 0.000000, 0.195813) 61 Ru ( 0.000000, 0.000000, -0.683576) 62 Ru ( 0.000000, 0.000000, -0.138598) 63 Ru ( 0.000000, 0.000000, 0.525477) 64 Ru ( 0.000000, 0.000000, -0.064612) 65 Ru ( 0.000000, 0.000000, 0.039425) 66 Ru ( 0.000000, 0.000000, -0.014331) 67 Ru ( 0.000000, 0.000000, 0.017792) 68 Ru ( 0.000000, 0.000000, 0.136258) 69 O ( 0.000000, 0.000000, 0.081046) 70 O ( 0.000000, 0.000000, 0.097723) 71 O ( 0.000000, 0.000000, 0.076767) 72 O ( 0.000000, 0.000000, -0.014704) 73 Ni ( 0.000000, 0.000000, 0.813643) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +402.889313 Potential: -562.932411 External: +0.000000 XC: -386.287681 Entropy (-ST): -1.698265 Local: +23.466317 -------------------------- Free energy: -524.562727 Extrapolated: -523.713594 Dipole-layer corrected work functions: 5.656239, 6.657214 eV Spin contamination: 3.117482 electrons Fermi level: -6.15673 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27645 0.25601 -6.24272 0.23421 0 341 -6.16397 0.17270 -6.11054 0.12885 0 342 -6.15224 0.16293 -6.10710 0.12614 0 343 -6.13025 0.14473 -6.06962 0.09834 1 340 -6.25716 0.24397 -6.19125 0.19515 1 341 -6.20175 0.20356 -6.15297 0.16354 1 342 -6.17837 0.18463 -6.09611 0.11765 1 343 -6.11722 0.13417 -6.04273 0.08078 No gap Forces in eV/Ang: 0 O 0.00169 0.04145 -0.36953 1 O -0.00135 -0.00625 0.44444 2 O -0.47691 -0.00537 -0.66902 3 O 0.47658 -0.00517 -0.66932 4 O -0.00156 0.00882 0.00839 5 O 0.01627 -0.12004 0.37211 6 O -0.03589 0.01165 -0.05033 7 O 0.03893 0.01089 -0.03914 8 O -0.00549 -0.16013 -0.09038 9 O 0.00009 0.02118 0.00233 10 O 0.02260 0.06468 -0.00450 11 O -0.02816 0.05145 -0.00596 12 O -0.00594 -0.12448 -0.11105 13 O -0.03653 -0.17770 -0.00686 14 O 0.00113 -0.00086 -0.36760 15 O -0.00092 -0.00066 0.41423 16 O -0.47724 0.00539 -0.66922 17 O 0.47685 0.00516 -0.66959 18 O -0.00072 -0.00011 -0.04369 19 O 0.01619 -0.00585 0.13952 20 O -0.03435 -0.01444 -0.05254 21 O 0.03783 -0.01255 -0.03990 22 O -0.00737 0.00602 0.03252 23 O 0.00005 -0.00236 0.04641 24 O 0.02265 -0.05262 0.00407 25 O -0.03050 -0.03866 0.00215 26 O -0.04405 0.14256 0.02032 27 O 0.00474 0.14811 0.04203 28 O 0.00175 -0.04396 -0.36935 29 O -0.00215 0.00793 0.44525 30 O -0.46582 -0.00015 -0.67135 31 O 0.46491 -0.00011 -0.67194 32 O -0.00458 -0.01170 0.00860 33 O 0.01593 0.10598 0.37086 34 O -0.02265 0.00094 -0.04751 35 O 0.02611 -0.00011 -0.03503 36 O 0.00442 0.18346 -0.09127 37 O 0.00249 -0.02810 -0.00053 38 O -0.03981 -0.00393 -0.04018 39 O 0.02165 -0.00480 -0.03348 40 O -0.02244 0.14015 -0.11674 41 O 0.02612 -0.00952 -0.05153 42 O -0.01992 -0.00526 -0.03188 43 O -0.00029 0.00659 1.48613 44 O -0.00024 0.00027 1.47488 45 O -0.00020 -0.00628 1.48657 46 Ru 0.00063 0.00757 1.64728 47 Ru 0.00141 0.00116 -2.42280 48 Ru 0.00546 -0.03416 0.45379 49 Ru -0.00986 -0.00751 -0.31199 50 Ru -0.00665 -0.03777 -0.29985 51 Ru -0.00661 0.01522 0.00847 52 Ru 0.00634 0.02981 0.08537 53 Ru 0.01100 0.10944 0.08735 54 Ru 0.00056 0.00010 1.66097 55 Ru 0.00170 -0.00148 -2.42545 56 Ru 0.00385 0.00058 0.49742 57 Ru -0.01017 0.01055 -0.31300 58 Ru -0.00725 0.00194 0.08203 59 Ru -0.00588 -0.01715 0.01015 60 Ru 0.01540 -0.00561 -0.07902 61 Ru 0.01109 -0.11647 0.09371 62 Ru 0.00059 -0.00767 1.64746 63 Ru 0.00218 0.00018 -2.42023 64 Ru 0.00826 0.02702 0.44344 65 Ru -0.01136 0.00191 -0.33745 66 Ru -0.00781 0.03707 -0.29647 67 Ru -0.00582 -0.00031 0.04842 68 Ru 0.00993 -0.03555 0.08267 69 O -0.01334 0.02393 0.07117 70 O -0.01392 0.00812 -0.08939 71 O -0.00946 -0.01814 0.06530 72 O 0.01513 -0.18473 0.01725 73 Ni 0.00677 0.00647 0.34615 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 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 3.202740 -0.001141 20.178458 ( 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 -0.005077 -0.009576 23.312879 ( 0.0000, 0.0000, 0.0000) 9 O 3.199765 0.007172 22.711335 ( 0.0000, 0.0000, 0.0000) 10 O 1.247088 1.567933 21.414879 ( 0.0000, 0.0000, 0.0000) 11 O 5.156781 1.567531 21.411267 ( 0.0000, 0.0000, 0.0000) 12 O -0.009801 0.066101 25.809537 ( 0.0000, 0.0000, 0.0000) 13 O 4.430659 1.544395 24.643557 ( 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 3.201638 3.107872 20.178719 ( 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 -0.006163 3.106957 23.428870 ( 0.0000, 0.0000, 0.0000) 23 O 3.199221 3.107014 22.724109 ( 0.0000, 0.0000, 0.0000) 24 O 1.248118 4.645698 21.414785 ( 0.0000, 0.0000, 0.0000) 25 O 5.156324 4.646364 21.411008 ( 0.0000, 0.0000, 0.0000) 26 O 4.431067 4.664514 24.652797 ( 0.0000, 0.0000, 0.0000) 27 O 1.945880 4.664509 24.645912 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203830 6.216529 20.176640 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006233 6.220366 23.313030 ( 0.0000, 0.0000, 0.0000) 37 O 3.201060 6.206735 22.714306 ( 0.0000, 0.0000, 0.0000) 38 O 1.256305 7.768104 21.417366 ( 0.0000, 0.0000, 0.0000) 39 O 5.148363 7.769067 21.417803 ( 0.0000, 0.0000, 0.0000) 40 O -0.007505 6.148233 25.810225 ( 0.0000, 0.0000, 0.0000) 41 O 4.417387 7.769383 24.625731 ( 0.0000, 0.0000, 0.0000) 42 O 1.957712 7.767407 24.616960 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004459 0.011866 21.411324 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202826 1.551097 21.454607 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186730 -0.028393 24.866284 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010619 1.431067 24.598816 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004283 3.106959 21.414311 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203251 4.665083 21.455267 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187423 3.105706 24.806143 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009556 4.780771 24.601269 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004539 6.200760 21.411446 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203726 7.769557 21.459890 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187778 6.240822 24.870235 ( 0.0000, 0.0000, 0.0000) 69 O 3.188270 6.172673 26.561465 ( 0.0000, 0.0000, 0.0000) 70 O 3.185576 3.085128 26.524072 ( 0.0000, 0.0000, 0.0000) 71 O 3.184840 0.048118 26.557214 ( 0.0000, 0.0000, 0.0000) 72 O 1.943512 1.544583 24.636449 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009698 7.768342 24.646679 ( 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 01:21:59 -2.42 +inf -523.771663 3 1 +1.1318 iter: 2 01:22:58 -2.77 -2.80 -527.262235 2 1 +2.3118 iter: 3 01:23:56 -2.95 -1.77 -523.709311 3 1 +1.5180 iter: 4 01:24:55 -3.51 -2.97 -523.738154 3 1 +1.3018 iter: 5 01:25:54 -3.99 -3.09 -523.731089 3 1 +1.3251 iter: 6 01:26:52 -4.43 -3.46 -523.726760 3 1 +1.4301 iter: 7 01:27:51 -5.01 -3.16 -523.726895 2 1 +1.4409 iter: 8 01:28:49 -5.03 -3.26 -523.735414 2 1 +1.3230 iter: 9 01:29:48 -5.22 -3.41 -523.736109 2 1 +1.2836 iter: 10 01:30:46 -5.31 -3.34 -523.729913 2 1 +1.3461 iter: 11 01:31:45 -5.61 -3.58 -523.727575 3 1 +1.3569 iter: 12 01:32:43 -5.78 -3.77 -523.730008 2 1 +1.3413 iter: 13 01:33:43 -5.58 -3.87 -523.729963 2 1 +1.3387 iter: 14 01:34:42 -6.18 -4.18 -523.729643 2 1 +1.3440 iter: 15 01:35:40 -6.42 -4.32 -523.729351 2 1 +1.3488 iter: 16 01:36:38 -6.81 -4.37 -523.730301 2 1 +1.3395 iter: 17 01:37:37 -6.96 -4.12 -523.729570 2 1 +1.3518 iter: 18 01:38:35 -7.03 -4.21 -523.729646 2 1 +1.3493 iter: 19 01:39:34 -7.03 -4.49 -523.729408 2 1 +1.3544 iter: 20 01:40:32 -6.93 -4.43 -523.730157 2 1 +1.3487 iter: 21 01:41:31 -7.07 -4.49 -523.729770 2 1 +1.3522 iter: 22 01:42:29 -7.35 -4.96 -523.729823 2 1 +1.3539 iter: 23 01:43:28 -7.56 -4.86 -523.729922 2 1 +1.3541 Converged after 23 iterations. Dipole moment: (-54.010169, -56.475810, -0.332101) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.352409) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002064) 1 O ( 0.000000, 0.000000, 0.021812) 2 O ( 0.000000, 0.000000, -0.010370) 3 O ( 0.000000, 0.000000, -0.010399) 4 O ( 0.000000, 0.000000, 0.003077) 5 O ( 0.000000, 0.000000, 0.005845) 6 O ( 0.000000, 0.000000, -0.001391) 7 O ( 0.000000, 0.000000, -0.001321) 8 O ( 0.000000, 0.000000, 0.027296) 9 O ( 0.000000, 0.000000, -0.011345) 10 O ( 0.000000, 0.000000, 0.002741) 11 O ( 0.000000, 0.000000, 0.002877) 12 O ( 0.000000, 0.000000, -0.199830) 13 O ( 0.000000, 0.000000, -0.015379) 14 O ( 0.000000, 0.000000, -0.005628) 15 O ( 0.000000, 0.000000, 0.020876) 16 O ( 0.000000, 0.000000, -0.010378) 17 O ( 0.000000, 0.000000, -0.010405) 18 O ( 0.000000, 0.000000, 0.004281) 19 O ( 0.000000, 0.000000, -0.008874) 20 O ( 0.000000, 0.000000, -0.001377) 21 O ( 0.000000, 0.000000, -0.001314) 22 O ( 0.000000, 0.000000, 0.012946) 23 O ( 0.000000, 0.000000, -0.016663) 24 O ( 0.000000, 0.000000, 0.002689) 25 O ( 0.000000, 0.000000, 0.002856) 26 O ( 0.000000, 0.000000, -0.015747) 27 O ( 0.000000, 0.000000, -0.015748) 28 O ( 0.000000, 0.000000, -0.002091) 29 O ( 0.000000, 0.000000, 0.021842) 30 O ( 0.000000, 0.000000, -0.009268) 31 O ( 0.000000, 0.000000, -0.009295) 32 O ( 0.000000, 0.000000, 0.002744) 33 O ( 0.000000, 0.000000, 0.005854) 34 O ( 0.000000, 0.000000, -0.001044) 35 O ( 0.000000, 0.000000, -0.000991) 36 O ( 0.000000, 0.000000, 0.027939) 37 O ( 0.000000, 0.000000, -0.011642) 38 O ( 0.000000, 0.000000, 0.000955) 39 O ( 0.000000, 0.000000, 0.001206) 40 O ( 0.000000, 0.000000, -0.200640) 41 O ( 0.000000, 0.000000, 0.001945) 42 O ( 0.000000, 0.000000, 0.001745) 43 O ( 0.000000, 0.000000, 0.133096) 44 O ( 0.000000, 0.000000, 0.135539) 45 O ( 0.000000, 0.000000, 0.133331) 46 Ru ( 0.000000, 0.000000, -0.145402) 47 Ru ( 0.000000, 0.000000, 0.544013) 48 Ru ( 0.000000, 0.000000, -0.065780) 49 Ru ( 0.000000, 0.000000, 0.003028) 50 Ru ( 0.000000, 0.000000, -0.009716) 51 Ru ( 0.000000, 0.000000, -0.018374) 52 Ru ( 0.000000, 0.000000, 0.129405) 53 Ru ( 0.000000, 0.000000, -0.691511) 54 Ru ( 0.000000, 0.000000, -0.168060) 55 Ru ( 0.000000, 0.000000, 0.545792) 56 Ru ( 0.000000, 0.000000, -0.075148) 57 Ru ( 0.000000, 0.000000, 0.002864) 58 Ru ( 0.000000, 0.000000, 0.100242) 59 Ru ( 0.000000, 0.000000, -0.019387) 60 Ru ( 0.000000, 0.000000, 0.224072) 61 Ru ( 0.000000, 0.000000, -0.692659) 62 Ru ( 0.000000, 0.000000, -0.145912) 63 Ru ( 0.000000, 0.000000, 0.529303) 64 Ru ( 0.000000, 0.000000, -0.065157) 65 Ru ( 0.000000, 0.000000, 0.039754) 66 Ru ( 0.000000, 0.000000, -0.009150) 67 Ru ( 0.000000, 0.000000, 0.019358) 68 Ru ( 0.000000, 0.000000, 0.135677) 69 O ( 0.000000, 0.000000, 0.080242) 70 O ( 0.000000, 0.000000, 0.117837) 71 O ( 0.000000, 0.000000, 0.075632) 72 O ( 0.000000, 0.000000, -0.015486) 73 Ni ( 0.000000, 0.000000, 0.816303) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +402.579258 Potential: -562.696505 External: +0.000000 XC: -386.244741 Entropy (-ST): -1.693906 Local: +23.479020 -------------------------- Free energy: -524.576875 Extrapolated: -523.729922 Dipole-layer corrected work functions: 5.655836, 6.663401 eV Spin contamination: 3.162357 electrons Fermi level: -6.15962 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27597 0.25399 -6.24659 0.23490 0 341 -6.16931 0.17474 -6.11207 0.12777 0 342 -6.15513 0.16293 -6.11070 0.12670 0 343 -6.13173 0.14357 -6.06769 0.09504 1 340 -6.26284 0.24578 -6.19438 0.19535 1 341 -6.20561 0.20433 -6.15680 0.16432 1 342 -6.17975 0.18339 -6.09968 0.11816 1 343 -6.11926 0.13348 -6.04513 0.08047 No gap Forces in eV/Ang: 0 O 0.00165 0.04570 -0.37024 1 O -0.00141 -0.00683 0.44560 2 O -0.47691 -0.00593 -0.66901 3 O 0.47661 -0.00573 -0.66931 4 O -0.00218 0.00846 0.01796 5 O 0.01547 -0.11640 0.31575 6 O -0.03615 0.01139 -0.05019 7 O 0.03914 0.01060 -0.03920 8 O -0.01706 -0.08556 -0.03196 9 O -0.00007 0.00354 -0.01928 10 O 0.02294 0.01752 -0.01559 11 O -0.02651 0.00804 -0.01417 12 O -0.00632 -0.08337 -0.16979 13 O -0.04683 -0.12863 -0.02831 14 O 0.00109 -0.00091 -0.36530 15 O -0.00090 -0.00067 0.41209 16 O -0.47722 0.00595 -0.66922 17 O 0.47687 0.00572 -0.66957 18 O 0.00312 -0.00070 -0.04432 19 O 0.01575 -0.00528 0.15390 20 O -0.03452 -0.01413 -0.05242 21 O 0.03790 -0.01233 -0.04019 22 O -0.00664 0.00409 -0.02008 23 O 0.00048 -0.00228 0.04826 24 O 0.02075 -0.00278 -0.00810 25 O -0.02837 0.00243 -0.00889 26 O -0.05478 0.11509 0.00920 27 O 0.01959 0.13115 0.03079 28 O 0.00171 -0.04832 -0.37020 29 O -0.00208 0.00854 0.44648 30 O -0.46477 -0.00016 -0.67133 31 O 0.46387 -0.00012 -0.67191 32 O -0.00404 -0.01054 0.01793 33 O 0.01511 0.10136 0.31460 34 O -0.02404 0.00079 -0.04409 35 O 0.02727 -0.00013 -0.03209 36 O 0.00269 0.08317 -0.01831 37 O 0.00203 -0.01428 -0.02095 38 O -0.01890 -0.00254 -0.09893 39 O 0.00691 -0.00367 -0.10113 40 O -0.02341 0.09574 -0.17343 41 O -0.03137 -0.00674 0.01501 42 O 0.03489 -0.00025 0.00734 43 O -0.00028 0.00658 1.48710 44 O -0.00021 0.00028 1.47572 45 O -0.00020 -0.00627 1.48750 46 Ru 0.00059 0.00812 1.64520 47 Ru 0.00138 0.00171 -2.42330 48 Ru 0.00562 -0.03466 0.45452 49 Ru -0.00967 0.01607 -0.32460 50 Ru -0.00767 -0.04680 -0.11120 51 Ru -0.00581 0.00444 0.02626 52 Ru -0.00029 -0.02477 0.06345 53 Ru 0.00392 -0.02215 0.14019 54 Ru 0.00055 0.00010 1.66015 55 Ru 0.00162 -0.00201 -2.42597 56 Ru 0.00373 0.00063 0.49169 57 Ru -0.00993 -0.01280 -0.32572 58 Ru -0.00680 0.00512 0.04510 59 Ru -0.00590 -0.00715 0.02646 60 Ru 0.00331 -0.01250 -0.06712 61 Ru 0.00160 0.00694 0.14815 62 Ru 0.00055 -0.00823 1.64545 63 Ru 0.00210 0.00016 -2.42024 64 Ru 0.00784 0.02718 0.44464 65 Ru -0.01062 0.00182 -0.37519 66 Ru -0.00830 0.05242 -0.10376 67 Ru -0.00722 0.00012 0.08215 68 Ru 0.00089 0.01328 0.06782 69 O -0.01371 0.05486 0.06722 70 O -0.02232 0.00941 -0.06817 71 O -0.00741 -0.04956 0.05624 72 O 0.04176 -0.13785 -0.00243 73 Ni 0.00183 0.00775 0.23942 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 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 3.202623 -0.000775 20.178905 ( 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 -0.005638 -0.014713 23.306778 ( 0.0000, 0.0000, 0.0000) 9 O 3.199727 0.008330 22.710490 ( 0.0000, 0.0000, 0.0000) 10 O 1.247759 1.570958 21.414500 ( 0.0000, 0.0000, 0.0000) 11 O 5.155799 1.569993 21.410788 ( 0.0000, 0.0000, 0.0000) 12 O -0.010013 0.063294 25.808494 ( 0.0000, 0.0000, 0.0000) 13 O 4.430318 1.536798 24.644579 ( 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 3.201610 3.107876 20.176748 ( 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 -0.006546 3.106981 23.433993 ( 0.0000, 0.0000, 0.0000) 23 O 3.199159 3.106896 22.726535 ( 0.0000, 0.0000, 0.0000) 24 O 1.248772 4.643112 21.414852 ( 0.0000, 0.0000, 0.0000) 25 O 5.155209 4.644307 21.410896 ( 0.0000, 0.0000, 0.0000) 26 O 4.430387 4.671329 24.654848 ( 0.0000, 0.0000, 0.0000) 27 O 1.945635 4.671536 24.649140 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203533 6.216015 20.177122 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006189 6.225872 23.307306 ( 0.0000, 0.0000, 0.0000) 37 O 3.201148 6.205217 22.713467 ( 0.0000, 0.0000, 0.0000) 38 O 1.255375 7.767953 21.415235 ( 0.0000, 0.0000, 0.0000) 39 O 5.148575 7.768852 21.416111 ( 0.0000, 0.0000, 0.0000) 40 O -0.008488 6.151505 25.809188 ( 0.0000, 0.0000, 0.0000) 41 O 4.418734 7.768995 24.622864 ( 0.0000, 0.0000, 0.0000) 42 O 1.956789 7.767194 24.615138 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004148 0.011340 21.401256 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202499 1.551550 21.454969 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186945 -0.028693 24.870869 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010253 1.428050 24.597317 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003946 3.107038 21.417752 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202931 4.664545 21.455741 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187907 3.105421 24.801826 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009199 4.783714 24.600149 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004217 6.201361 21.401585 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203405 7.769523 21.462168 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188073 6.240652 24.874888 ( 0.0000, 0.0000, 0.0000) 69 O 3.187638 6.173382 26.565886 ( 0.0000, 0.0000, 0.0000) 70 O 3.184911 3.085547 26.519722 ( 0.0000, 0.0000, 0.0000) 71 O 3.184407 0.047578 26.561393 ( 0.0000, 0.0000, 0.0000) 72 O 1.943900 1.536925 24.638184 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009339 7.768467 24.657459 ( 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 01:45:42 -2.48 +inf -523.737220 3 1 +1.4871 iter: 2 01:46:41 -3.08 -3.02 -524.367781 4 1 +0.6255 iter: 3 01:47:40 -3.31 -2.25 -523.762339 3 1 +1.2465 iter: 4 01:48:39 -3.94 -2.79 -523.743921 3 1 +1.2503 iter: 5 01:49:38 -4.32 -3.30 -523.735038 2 1 +1.3635 iter: 6 01:50:36 -4.54 -3.33 -523.735792 3 1 +1.4456 iter: 7 01:51:35 -4.83 -3.18 -523.747206 3 1 +1.3263 iter: 8 01:52:33 -5.42 -3.40 -523.740493 3 1 +1.3395 iter: 9 01:53:32 -5.57 -3.69 -523.738742 2 1 +1.3693 iter: 10 01:54:31 -5.57 -3.67 -523.737680 3 1 +1.3665 iter: 11 01:55:29 -5.61 -3.75 -523.738908 3 1 +1.3808 iter: 12 01:56:28 -5.67 -3.71 -523.741442 2 1 +1.3431 iter: 13 01:57:26 -6.16 -3.80 -523.739428 2 1 +1.3521 iter: 14 01:58:25 -6.29 -4.20 -523.738936 2 1 +1.3631 iter: 15 01:59:24 -6.56 -4.23 -523.739032 2 1 +1.3657 iter: 16 02:00:22 -6.98 -4.24 -523.739452 2 1 +1.3611 iter: 17 02:01:21 -7.33 -4.45 -523.739354 2 1 +1.3663 iter: 18 02:02:19 -7.42 -4.25 -523.739134 2 1 +1.3666 Converged after 18 iterations. Dipole moment: (-53.891790, -55.935520, -0.330479) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.363270) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002235) 1 O ( 0.000000, 0.000000, 0.021764) 2 O ( 0.000000, 0.000000, -0.010517) 3 O ( 0.000000, 0.000000, -0.010545) 4 O ( 0.000000, 0.000000, 0.003229) 5 O ( 0.000000, 0.000000, 0.005773) 6 O ( 0.000000, 0.000000, -0.001393) 7 O ( 0.000000, 0.000000, -0.001329) 8 O ( 0.000000, 0.000000, 0.027239) 9 O ( 0.000000, 0.000000, -0.011077) 10 O ( 0.000000, 0.000000, 0.002791) 11 O ( 0.000000, 0.000000, 0.002933) 12 O ( 0.000000, 0.000000, -0.198019) 13 O ( 0.000000, 0.000000, -0.015532) 14 O ( 0.000000, 0.000000, -0.005791) 15 O ( 0.000000, 0.000000, 0.020841) 16 O ( 0.000000, 0.000000, -0.010527) 17 O ( 0.000000, 0.000000, -0.010554) 18 O ( 0.000000, 0.000000, 0.003961) 19 O ( 0.000000, 0.000000, -0.008958) 20 O ( 0.000000, 0.000000, -0.001378) 21 O ( 0.000000, 0.000000, -0.001319) 22 O ( 0.000000, 0.000000, 0.012679) 23 O ( 0.000000, 0.000000, -0.017961) 24 O ( 0.000000, 0.000000, 0.002742) 25 O ( 0.000000, 0.000000, 0.002901) 26 O ( 0.000000, 0.000000, -0.015954) 27 O ( 0.000000, 0.000000, -0.016013) 28 O ( 0.000000, 0.000000, -0.002263) 29 O ( 0.000000, 0.000000, 0.021794) 30 O ( 0.000000, 0.000000, -0.009455) 31 O ( 0.000000, 0.000000, -0.009482) 32 O ( 0.000000, 0.000000, 0.002892) 33 O ( 0.000000, 0.000000, 0.005792) 34 O ( 0.000000, 0.000000, -0.001041) 35 O ( 0.000000, 0.000000, -0.000992) 36 O ( 0.000000, 0.000000, 0.027940) 37 O ( 0.000000, 0.000000, -0.011386) 38 O ( 0.000000, 0.000000, 0.001085) 39 O ( 0.000000, 0.000000, 0.001328) 40 O ( 0.000000, 0.000000, -0.198952) 41 O ( 0.000000, 0.000000, 0.001780) 42 O ( 0.000000, 0.000000, 0.001630) 43 O ( 0.000000, 0.000000, 0.133157) 44 O ( 0.000000, 0.000000, 0.135848) 45 O ( 0.000000, 0.000000, 0.133393) 46 Ru ( 0.000000, 0.000000, -0.148029) 47 Ru ( 0.000000, 0.000000, 0.544501) 48 Ru ( 0.000000, 0.000000, -0.065941) 49 Ru ( 0.000000, 0.000000, 0.002860) 50 Ru ( 0.000000, 0.000000, -0.008056) 51 Ru ( 0.000000, 0.000000, -0.021004) 52 Ru ( 0.000000, 0.000000, 0.127204) 53 Ru ( 0.000000, 0.000000, -0.693399) 54 Ru ( 0.000000, 0.000000, -0.168790) 55 Ru ( 0.000000, 0.000000, 0.546276) 56 Ru ( 0.000000, 0.000000, -0.075176) 57 Ru ( 0.000000, 0.000000, 0.002683) 58 Ru ( 0.000000, 0.000000, 0.098660) 59 Ru ( 0.000000, 0.000000, -0.021841) 60 Ru ( 0.000000, 0.000000, 0.238295) 61 Ru ( 0.000000, 0.000000, -0.694862) 62 Ru ( 0.000000, 0.000000, -0.148573) 63 Ru ( 0.000000, 0.000000, 0.529226) 64 Ru ( 0.000000, 0.000000, -0.065332) 65 Ru ( 0.000000, 0.000000, 0.040052) 66 Ru ( 0.000000, 0.000000, -0.007309) 67 Ru ( 0.000000, 0.000000, 0.021156) 68 Ru ( 0.000000, 0.000000, 0.133750) 69 O ( 0.000000, 0.000000, 0.078155) 70 O ( 0.000000, 0.000000, 0.127382) 71 O ( 0.000000, 0.000000, 0.073401) 72 O ( 0.000000, 0.000000, -0.015658) 73 Ni ( 0.000000, 0.000000, 0.811915) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +402.407540 Potential: -562.568851 External: +0.000000 XC: -386.218758 Entropy (-ST): -1.692080 Local: +23.486975 -------------------------- Free energy: -524.585175 Extrapolated: -523.739134 Dipole-layer corrected work functions: 5.655922, 6.658567 eV Spin contamination: 3.173012 electrons Fermi level: -6.15724 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27182 0.25291 -6.24446 0.23506 0 341 -6.16873 0.17623 -6.10924 0.12742 0 342 -6.15203 0.16232 -6.10807 0.12649 0 343 -6.13052 0.14453 -6.06100 0.09213 1 340 -6.26275 0.24725 -6.19304 0.19618 1 341 -6.20358 0.20460 -6.15518 0.16495 1 342 -6.17637 0.18256 -6.09758 0.11837 1 343 -6.11735 0.13385 -6.04215 0.08011 No gap Forces in eV/Ang: 0 O 0.00163 0.05036 -0.36629 1 O -0.00147 -0.00766 0.44861 2 O -0.47731 -0.00648 -0.66850 3 O 0.47704 -0.00627 -0.66880 4 O -0.00391 0.00258 0.02744 5 O 0.01462 -0.11234 0.24324 6 O -0.03638 0.00976 -0.05138 7 O 0.03939 0.00903 -0.04056 8 O -0.01517 -0.02840 0.01510 9 O -0.00202 -0.01871 -0.02729 10 O 0.00463 -0.03460 -0.01567 11 O -0.00988 -0.03347 -0.01412 12 O -0.00082 -0.04496 -0.12438 13 O -0.02729 -0.02059 -0.02773 14 O 0.00100 -0.00076 -0.36491 15 O -0.00096 -0.00065 0.41195 16 O -0.47761 0.00648 -0.66871 17 O 0.47731 0.00624 -0.66904 18 O 0.00726 -0.00077 -0.03169 19 O 0.01482 -0.00388 0.17597 20 O -0.03468 -0.01247 -0.05353 21 O 0.03802 -0.01093 -0.04172 22 O -0.00485 0.00295 -0.03892 23 O -0.00010 -0.00030 0.05124 24 O -0.00204 0.04363 -0.01255 25 O -0.01017 0.03564 -0.01119 26 O -0.02871 0.04340 -0.01461 27 O 0.03570 0.06316 0.00439 28 O 0.00168 -0.05304 -0.36638 29 O -0.00200 0.00937 0.44946 30 O -0.46444 -0.00016 -0.67101 31 O 0.46357 -0.00012 -0.67159 32 O -0.00439 -0.00371 0.02729 33 O 0.01407 0.09670 0.24324 34 O -0.02632 0.00059 -0.03924 35 O 0.02936 -0.00013 -0.02797 36 O -0.00887 -0.00423 0.03049 37 O -0.00000 0.00614 -0.02654 38 O 0.01715 0.00129 -0.13002 39 O -0.01603 -0.00107 -0.13813 40 O -0.01180 0.04922 -0.12634 41 O -0.07448 -0.00514 0.05868 42 O 0.07883 0.00322 0.04451 43 O -0.00027 0.00637 1.48673 44 O -0.00018 0.00029 1.47520 45 O -0.00020 -0.00603 1.48709 46 Ru 0.00054 0.00875 1.64552 47 Ru 0.00136 0.00194 -2.42461 48 Ru 0.00596 -0.03546 0.46186 49 Ru -0.00950 0.03243 -0.33786 50 Ru -0.00690 -0.00851 0.09967 51 Ru -0.00373 0.00537 0.02160 52 Ru -0.00108 -0.09578 0.04361 53 Ru -0.00247 -0.10705 0.08110 54 Ru 0.00054 0.00012 1.66240 55 Ru 0.00154 -0.00222 -2.42725 56 Ru 0.00412 0.00047 0.48173 57 Ru -0.00977 -0.02907 -0.33852 58 Ru -0.00777 0.00788 0.01770 59 Ru -0.00534 -0.01016 0.02104 60 Ru -0.00613 -0.01305 -0.08020 61 Ru -0.01148 0.09273 0.08930 62 Ru 0.00052 -0.00888 1.64591 63 Ru 0.00203 0.00015 -2.42099 64 Ru 0.00777 0.02777 0.45267 65 Ru -0.01002 0.00152 -0.41224 66 Ru -0.00712 0.01739 0.10727 67 Ru -0.00843 -0.00038 0.06145 68 Ru -0.00622 0.07961 0.05501 69 O -0.00953 0.08852 0.06976 70 O -0.02427 0.00503 -0.03499 71 O -0.00142 -0.08573 0.05849 72 O 0.06250 -0.02774 -0.01542 73 Ni -0.00366 0.00536 0.05042 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 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 3.202540 -0.000651 20.179458 ( 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 -0.006000 -0.016507 23.306158 ( 0.0000, 0.0000, 0.0000) 9 O 3.199689 0.008188 22.710011 ( 0.0000, 0.0000, 0.0000) 10 O 1.248003 1.570904 21.414190 ( 0.0000, 0.0000, 0.0000) 11 O 5.155413 1.569846 21.410486 ( 0.0000, 0.0000, 0.0000) 12 O -0.010069 0.061261 25.805864 ( 0.0000, 0.0000, 0.0000) 13 O 4.429618 1.534896 24.644084 ( 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 3.201731 3.107862 20.175824 ( 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 -0.006695 3.107058 23.433747 ( 0.0000, 0.0000, 0.0000) 23 O 3.199153 3.106869 22.727836 ( 0.0000, 0.0000, 0.0000) 24 O 1.248898 4.643416 21.414669 ( 0.0000, 0.0000, 0.0000) 25 O 5.154797 4.644583 21.410711 ( 0.0000, 0.0000, 0.0000) 26 O 4.429588 4.673424 24.654801 ( 0.0000, 0.0000, 0.0000) 27 O 1.946325 4.674013 24.649613 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203414 6.215847 20.177675 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006339 6.227191 23.307011 ( 0.0000, 0.0000, 0.0000) 37 O 3.201166 6.205078 22.712986 ( 0.0000, 0.0000, 0.0000) 38 O 1.255376 7.767946 21.412640 ( 0.0000, 0.0000, 0.0000) 39 O 5.148450 7.768794 21.413456 ( 0.0000, 0.0000, 0.0000) 40 O -0.008865 6.153699 25.806479 ( 0.0000, 0.0000, 0.0000) 41 O 4.417747 7.768839 24.623427 ( 0.0000, 0.0000, 0.0000) 42 O 1.957923 7.767211 24.615668 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003977 0.010943 21.400574 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202377 1.551759 21.455400 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186962 -0.029990 24.872310 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010227 1.427237 24.599041 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003755 3.107189 21.418780 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202787 4.664238 21.456176 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187902 3.105148 24.799856 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009327 4.784272 24.602091 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004034 6.201925 21.401073 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203206 7.769512 21.463608 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.188028 6.241596 24.876529 ( 0.0000, 0.0000, 0.0000) 69 O 3.187354 6.175100 26.567818 ( 0.0000, 0.0000, 0.0000) 70 O 3.184369 3.085710 26.518247 ( 0.0000, 0.0000, 0.0000) 71 O 3.184301 0.045954 26.563084 ( 0.0000, 0.0000, 0.0000) 72 O 1.945162 1.534879 24.638058 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009346 7.768601 24.661097 ( 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 02:04:32 -3.29 +inf -524.098502 3 1 +0.7531 iter: 2 02:05:31 -2.09 -2.37 -557.818482 3 1 +0.1579 iter: 3 02:06:29 -2.14 -1.36 -523.757743 4 1 +0.6603 iter: 4 02:07:28 -3.05 -2.54 -523.739373 3 1 +0.9585 iter: 5 02:08:26 -3.51 -2.92 -523.730666 3 1 +1.2571 iter: 6 02:09:25 -3.72 -3.10 -523.736337 2 1 +1.3078 iter: 7 02:10:24 -4.12 -3.50 -523.746177 3 1 +1.3562 iter: 8 02:11:22 -4.52 -3.32 -523.740466 3 1 +1.3748 iter: 9 02:12:21 -4.92 -3.59 -523.743358 2 1 +1.3558 iter: 10 02:13:20 -5.24 -3.90 -523.745661 2 1 +1.3223 iter: 11 02:14:18 -5.79 -3.67 -523.741668 2 1 +1.3644 iter: 12 02:15:17 -5.96 -3.73 -523.743350 2 1 +1.3505 iter: 13 02:16:15 -6.20 -4.10 -523.743399 2 1 +1.3494 iter: 14 02:17:14 -6.24 -4.21 -523.742783 2 1 +1.3472 iter: 15 02:18:13 -6.42 -4.07 -523.742917 2 1 +1.3548 iter: 16 02:19:11 -6.76 -4.56 -523.742963 2 1 +1.3565 iter: 17 02:20:10 -7.02 -4.51 -523.742299 2 1 +1.3664 iter: 18 02:21:08 -7.35 -4.38 -523.742928 2 1 +1.3634 iter: 19 02:22:07 -7.47 -4.69 -523.743202 2 1 +1.3613 Converged after 19 iterations. Dipole moment: (-53.802386, -55.461940, -0.329785) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.359175) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002237) 1 O ( 0.000000, 0.000000, 0.021668) 2 O ( 0.000000, 0.000000, -0.010437) 3 O ( 0.000000, 0.000000, -0.010464) 4 O ( 0.000000, 0.000000, 0.003251) 5 O ( 0.000000, 0.000000, 0.005739) 6 O ( 0.000000, 0.000000, -0.001377) 7 O ( 0.000000, 0.000000, -0.001317) 8 O ( 0.000000, 0.000000, 0.026996) 9 O ( 0.000000, 0.000000, -0.010709) 10 O ( 0.000000, 0.000000, 0.002789) 11 O ( 0.000000, 0.000000, 0.002931) 12 O ( 0.000000, 0.000000, -0.194968) 13 O ( 0.000000, 0.000000, -0.015534) 14 O ( 0.000000, 0.000000, -0.005778) 15 O ( 0.000000, 0.000000, 0.020788) 16 O ( 0.000000, 0.000000, -0.010448) 17 O ( 0.000000, 0.000000, -0.010474) 18 O ( 0.000000, 0.000000, 0.003703) 19 O ( 0.000000, 0.000000, -0.008857) 20 O ( 0.000000, 0.000000, -0.001363) 21 O ( 0.000000, 0.000000, -0.001307) 22 O ( 0.000000, 0.000000, 0.012648) 23 O ( 0.000000, 0.000000, -0.018674) 24 O ( 0.000000, 0.000000, 0.002744) 25 O ( 0.000000, 0.000000, 0.002900) 26 O ( 0.000000, 0.000000, -0.015941) 27 O ( 0.000000, 0.000000, -0.016016) 28 O ( 0.000000, 0.000000, -0.002262) 29 O ( 0.000000, 0.000000, 0.021698) 30 O ( 0.000000, 0.000000, -0.009410) 31 O ( 0.000000, 0.000000, -0.009437) 32 O ( 0.000000, 0.000000, 0.002920) 33 O ( 0.000000, 0.000000, 0.005760) 34 O ( 0.000000, 0.000000, -0.001029) 35 O ( 0.000000, 0.000000, -0.000983) 36 O ( 0.000000, 0.000000, 0.027683) 37 O ( 0.000000, 0.000000, -0.011005) 38 O ( 0.000000, 0.000000, 0.001124) 39 O ( 0.000000, 0.000000, 0.001356) 40 O ( 0.000000, 0.000000, -0.195922) 41 O ( 0.000000, 0.000000, 0.002032) 42 O ( 0.000000, 0.000000, 0.001887) 43 O ( 0.000000, 0.000000, 0.132085) 44 O ( 0.000000, 0.000000, 0.134931) 45 O ( 0.000000, 0.000000, 0.132318) 46 Ru ( 0.000000, 0.000000, -0.147756) 47 Ru ( 0.000000, 0.000000, 0.541190) 48 Ru ( 0.000000, 0.000000, -0.065631) 49 Ru ( 0.000000, 0.000000, 0.003107) 50 Ru ( 0.000000, 0.000000, -0.007729) 51 Ru ( 0.000000, 0.000000, -0.022876) 52 Ru ( 0.000000, 0.000000, 0.123766) 53 Ru ( 0.000000, 0.000000, -0.689449) 54 Ru ( 0.000000, 0.000000, -0.167279) 55 Ru ( 0.000000, 0.000000, 0.542954) 56 Ru ( 0.000000, 0.000000, -0.074599) 57 Ru ( 0.000000, 0.000000, 0.002921) 58 Ru ( 0.000000, 0.000000, 0.097244) 59 Ru ( 0.000000, 0.000000, -0.023579) 60 Ru ( 0.000000, 0.000000, 0.245329) 61 Ru ( 0.000000, 0.000000, -0.690748) 62 Ru ( 0.000000, 0.000000, -0.148300) 63 Ru ( 0.000000, 0.000000, 0.525218) 64 Ru ( 0.000000, 0.000000, -0.065046) 65 Ru ( 0.000000, 0.000000, 0.040281) 66 Ru ( 0.000000, 0.000000, -0.006950) 67 Ru ( 0.000000, 0.000000, 0.022606) 68 Ru ( 0.000000, 0.000000, 0.130277) 69 O ( 0.000000, 0.000000, 0.075782) 70 O ( 0.000000, 0.000000, 0.132525) 71 O ( 0.000000, 0.000000, 0.071097) 72 O ( 0.000000, 0.000000, -0.015641) 73 Ni ( 0.000000, 0.000000, 0.802881) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +402.324336 Potential: -562.491496 External: +0.000000 XC: -386.211147 Entropy (-ST): -1.691400 Local: +23.480804 -------------------------- Free energy: -524.588902 Extrapolated: -523.743202 Dipole-layer corrected work functions: 5.655302, 6.655840 eV Spin contamination: 3.155481 electrons Fermi level: -6.15557 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27111 0.25350 -6.24245 0.23483 0 341 -6.16706 0.17623 -6.10740 0.12728 0 342 -6.15048 0.16243 -6.10632 0.12643 0 343 -6.12862 0.14434 -6.05878 0.09177 1 340 -6.26117 0.24731 -6.19122 0.19606 1 341 -6.20152 0.20430 -6.15388 0.16526 1 342 -6.17520 0.18297 -6.09602 0.11846 1 343 -6.11530 0.13355 -6.04187 0.08096 No gap Forces in eV/Ang: 0 O 0.00159 0.04917 -0.36793 1 O -0.00148 -0.00806 0.44711 2 O -0.47783 -0.00635 -0.66845 3 O 0.47757 -0.00614 -0.66876 4 O -0.00543 0.00599 0.02856 5 O 0.01438 -0.10853 0.24364 6 O -0.03607 0.00935 -0.05261 7 O 0.03905 0.00882 -0.04177 8 O -0.01372 -0.02194 0.02074 9 O -0.00216 -0.02503 -0.02498 10 O -0.00369 -0.02902 -0.00829 11 O -0.00258 -0.02721 -0.00650 12 O 0.00152 -0.05241 -0.05494 13 O -0.01271 -0.01260 -0.02216 14 O 0.00098 -0.00061 -0.36491 15 O -0.00108 -0.00060 0.40899 16 O -0.47815 0.00636 -0.66866 17 O 0.47786 0.00612 -0.66899 18 O 0.00726 -0.00079 -0.02352 19 O 0.01456 -0.00328 0.17906 20 O -0.03442 -0.01209 -0.05475 21 O 0.03772 -0.01076 -0.04293 22 O -0.00235 0.00140 -0.00749 23 O -0.00131 0.00130 0.04740 24 O -0.00799 0.03642 -0.00683 25 O -0.00352 0.02936 -0.00516 26 O -0.01583 0.03784 -0.01745 27 O 0.02776 0.05226 -0.00330 28 O 0.00164 -0.05176 -0.36798 29 O -0.00199 0.00975 0.44790 30 O -0.46481 -0.00015 -0.67078 31 O 0.46396 -0.00010 -0.67135 32 O -0.00563 -0.00694 0.02924 33 O 0.01380 0.09333 0.24451 34 O -0.02782 0.00057 -0.03971 35 O 0.03074 -0.00016 -0.02858 36 O -0.01028 -0.00758 0.03214 37 O -0.00060 0.01487 -0.02608 38 O 0.02324 0.00182 -0.10364 39 O -0.01361 -0.00075 -0.10796 40 O -0.00422 0.05434 -0.05585 41 O -0.04333 -0.00538 0.05116 42 O 0.03814 0.00190 0.03553 43 O -0.00028 0.00646 1.49145 44 O -0.00017 0.00029 1.47985 45 O -0.00022 -0.00610 1.49178 46 Ru 0.00053 0.00909 1.64554 47 Ru 0.00137 0.00218 -2.42424 48 Ru 0.00601 -0.03406 0.46965 49 Ru -0.00927 0.03955 -0.33667 50 Ru -0.00565 -0.00463 0.09537 51 Ru -0.00366 0.00313 0.01191 52 Ru 0.00277 -0.03410 0.06512 53 Ru 0.00333 -0.08614 0.01538 54 Ru 0.00052 0.00012 1.66263 55 Ru 0.00153 -0.00244 -2.42683 56 Ru 0.00450 0.00025 0.48134 57 Ru -0.00955 -0.03608 -0.33728 58 Ru -0.00428 0.00365 0.00268 59 Ru -0.00552 -0.00676 0.01155 60 Ru -0.00190 -0.00322 -0.03613 61 Ru -0.00608 0.07880 0.02563 62 Ru 0.00051 -0.00922 1.64595 63 Ru 0.00201 0.00012 -2.41945 64 Ru 0.00766 0.02638 0.46063 65 Ru -0.00977 0.00121 -0.41252 66 Ru -0.00607 0.01188 0.10190 67 Ru -0.00514 -0.00217 0.03057 68 Ru -0.00422 0.02237 0.07913 69 O -0.00656 0.08541 0.05893 70 O -0.02376 0.00554 -0.05366 71 O 0.00191 -0.08494 0.04842 72 O 0.04625 -0.02282 -0.01740 73 Ni -0.00432 0.00152 -0.02315 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 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 3.202211 -0.000164 20.181220 ( 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 -0.007038 -0.021145 23.304258 ( 0.0000, 0.0000, 0.0000) 9 O 3.199559 0.007497 22.708426 ( 0.0000, 0.0000, 0.0000) 10 O 1.248319 1.570878 21.413500 ( 0.0000, 0.0000, 0.0000) 11 O 5.154609 1.569598 21.409832 ( 0.0000, 0.0000, 0.0000) 12 O -0.010122 0.055871 25.801056 ( 0.0000, 0.0000, 0.0000) 13 O 4.428317 1.529832 24.643077 ( 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 3.202109 3.107820 20.173370 ( 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 -0.007063 3.107203 23.434937 ( 0.0000, 0.0000, 0.0000) 23 O 3.199076 3.106857 22.731715 ( 0.0000, 0.0000, 0.0000) 24 O 1.248938 4.644111 21.414305 ( 0.0000, 0.0000, 0.0000) 25 O 5.153884 4.645185 21.410347 ( 0.0000, 0.0000, 0.0000) 26 O 4.427950 4.679321 24.654725 ( 0.0000, 0.0000, 0.0000) 27 O 1.947989 4.680868 24.650967 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202983 6.215230 20.179477 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006867 6.230430 23.305953 ( 0.0000, 0.0000, 0.0000) 37 O 3.201192 6.205000 22.711344 ( 0.0000, 0.0000, 0.0000) 38 O 1.255866 7.767955 21.405642 ( 0.0000, 0.0000, 0.0000) 39 O 5.147965 7.768634 21.406413 ( 0.0000, 0.0000, 0.0000) 40 O -0.009698 6.159483 25.801538 ( 0.0000, 0.0000, 0.0000) 41 O 4.415820 7.768347 24.624819 ( 0.0000, 0.0000, 0.0000) 42 O 1.959926 7.767215 24.616861 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003497 0.010178 21.399471 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202007 1.552270 21.456326 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187179 -0.032196 24.877760 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009921 1.423213 24.600763 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003300 3.107485 21.421151 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202329 4.663469 21.457131 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188028 3.104701 24.795290 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009530 4.787778 24.604552 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003519 6.203139 21.400444 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202720 7.769402 21.466774 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187949 6.242879 24.882721 ( 0.0000, 0.0000, 0.0000) 69 O 3.186619 6.180228 26.573432 ( 0.0000, 0.0000, 0.0000) 70 O 3.182730 3.086219 26.513122 ( 0.0000, 0.0000, 0.0000) 71 O 3.184124 0.040996 26.567993 ( 0.0000, 0.0000, 0.0000) 72 O 1.948258 1.529259 24.637820 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009391 7.768828 24.667826 ( 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 02:24:20 -2.61 +inf -523.845890 3 1 +1.8312 iter: 2 02:25:19 -2.34 -2.52 -535.863350 2 1 +0.1834 iter: 3 02:26:18 -2.38 -1.58 -523.705394 3 1 +0.7283 iter: 4 02:27:17 -3.10 -2.81 -523.753526 3 1 +0.9385 iter: 5 02:28:15 -3.54 -2.90 -523.754013 3 1 +1.1314 iter: 6 02:29:14 -3.80 -3.19 -523.742265 3 1 +1.2882 iter: 7 02:30:13 -4.31 -3.48 -523.746040 2 1 +1.3394 iter: 8 02:31:12 -4.68 -3.60 -523.757710 3 1 +1.2706 iter: 9 02:32:11 -5.06 -3.30 -523.746310 3 1 +1.3514 iter: 10 02:33:10 -5.40 -3.59 -523.751408 2 1 +1.3213 iter: 11 02:34:09 -5.51 -3.54 -523.747521 2 1 +1.3734 iter: 12 02:35:08 -5.55 -3.64 -523.746876 3 1 +1.3656 iter: 13 02:36:06 -5.52 -3.88 -523.748267 3 1 +1.3549 iter: 14 02:37:05 -6.12 -4.06 -523.747449 2 1 +1.3651 iter: 15 02:38:04 -6.61 -4.30 -523.747388 2 1 +1.3719 iter: 16 02:39:03 -6.78 -4.24 -523.748329 2 1 +1.3642 iter: 17 02:40:01 -6.92 -4.28 -523.748071 2 1 +1.3644 iter: 18 02:41:00 -6.84 -4.33 -523.748130 2 1 +1.3711 iter: 19 02:41:59 -6.98 -4.44 -523.747854 2 1 +1.3766 iter: 20 02:42:58 -7.04 -4.52 -523.748210 2 1 +1.3765 iter: 21 02:43:57 -7.16 -4.76 -523.748530 2 1 +1.3747 iter: 22 02:44:56 -7.51 -4.74 -523.748242 2 1 +1.3788 Converged after 22 iterations. Dipole moment: (-53.584753, -54.247221, -0.323918) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.372991) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002164) 1 O ( 0.000000, 0.000000, 0.021690) 2 O ( 0.000000, 0.000000, -0.010463) 3 O ( 0.000000, 0.000000, -0.010488) 4 O ( 0.000000, 0.000000, 0.003370) 5 O ( 0.000000, 0.000000, 0.005821) 6 O ( 0.000000, 0.000000, -0.001350) 7 O ( 0.000000, 0.000000, -0.001299) 8 O ( 0.000000, 0.000000, 0.026807) 9 O ( 0.000000, 0.000000, -0.010649) 10 O ( 0.000000, 0.000000, 0.002862) 11 O ( 0.000000, 0.000000, 0.003014) 12 O ( 0.000000, 0.000000, -0.193670) 13 O ( 0.000000, 0.000000, -0.015904) 14 O ( 0.000000, 0.000000, -0.005750) 15 O ( 0.000000, 0.000000, 0.020892) 16 O ( 0.000000, 0.000000, -0.010475) 17 O ( 0.000000, 0.000000, -0.010499) 18 O ( 0.000000, 0.000000, 0.003338) 19 O ( 0.000000, 0.000000, -0.008849) 20 O ( 0.000000, 0.000000, -0.001336) 21 O ( 0.000000, 0.000000, -0.001289) 22 O ( 0.000000, 0.000000, 0.013757) 23 O ( 0.000000, 0.000000, -0.019921) 24 O ( 0.000000, 0.000000, 0.002828) 25 O ( 0.000000, 0.000000, 0.002984) 26 O ( 0.000000, 0.000000, -0.016182) 27 O ( 0.000000, 0.000000, -0.016241) 28 O ( 0.000000, 0.000000, -0.002176) 29 O ( 0.000000, 0.000000, 0.021718) 30 O ( 0.000000, 0.000000, -0.009436) 31 O ( 0.000000, 0.000000, -0.009463) 32 O ( 0.000000, 0.000000, 0.003058) 33 O ( 0.000000, 0.000000, 0.005839) 34 O ( 0.000000, 0.000000, -0.001021) 35 O ( 0.000000, 0.000000, -0.000979) 36 O ( 0.000000, 0.000000, 0.027402) 37 O ( 0.000000, 0.000000, -0.010880) 38 O ( 0.000000, 0.000000, 0.001155) 39 O ( 0.000000, 0.000000, 0.001356) 40 O ( 0.000000, 0.000000, -0.194605) 41 O ( 0.000000, 0.000000, 0.002025) 42 O ( 0.000000, 0.000000, 0.001850) 43 O ( 0.000000, 0.000000, 0.132422) 44 O ( 0.000000, 0.000000, 0.135695) 45 O ( 0.000000, 0.000000, 0.132640) 46 Ru ( 0.000000, 0.000000, -0.147871) 47 Ru ( 0.000000, 0.000000, 0.543058) 48 Ru ( 0.000000, 0.000000, -0.065517) 49 Ru ( 0.000000, 0.000000, 0.003262) 50 Ru ( 0.000000, 0.000000, -0.007881) 51 Ru ( 0.000000, 0.000000, -0.026091) 52 Ru ( 0.000000, 0.000000, 0.125050) 53 Ru ( 0.000000, 0.000000, -0.693001) 54 Ru ( 0.000000, 0.000000, -0.167314) 55 Ru ( 0.000000, 0.000000, 0.544747) 56 Ru ( 0.000000, 0.000000, -0.073954) 57 Ru ( 0.000000, 0.000000, 0.003124) 58 Ru ( 0.000000, 0.000000, 0.100234) 59 Ru ( 0.000000, 0.000000, -0.026653) 60 Ru ( 0.000000, 0.000000, 0.257504) 61 Ru ( 0.000000, 0.000000, -0.692967) 62 Ru ( 0.000000, 0.000000, -0.148360) 63 Ru ( 0.000000, 0.000000, 0.524717) 64 Ru ( 0.000000, 0.000000, -0.064980) 65 Ru ( 0.000000, 0.000000, 0.040861) 66 Ru ( 0.000000, 0.000000, -0.007442) 67 Ru ( 0.000000, 0.000000, 0.023979) 68 Ru ( 0.000000, 0.000000, 0.131134) 69 O ( 0.000000, 0.000000, 0.076362) 70 O ( 0.000000, 0.000000, 0.140910) 71 O ( 0.000000, 0.000000, 0.072047) 72 O ( 0.000000, 0.000000, -0.015922) 73 Ni ( 0.000000, 0.000000, 0.790356) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +402.835256 Potential: -562.897978 External: +0.000000 XC: -386.310660 Entropy (-ST): -1.690336 Local: +23.470308 -------------------------- Free energy: -524.593410 Extrapolated: -523.748242 Dipole-layer corrected work functions: 5.656262, 6.639002 eV Spin contamination: 3.162523 electrons Fermi level: -6.14763 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26367 0.25380 -6.23544 0.23547 0 341 -6.15858 0.17578 -6.09925 0.12712 0 342 -6.14201 0.16198 -6.09743 0.12569 0 343 -6.12427 0.14728 -6.04799 0.08988 1 340 -6.25496 0.24841 -6.18324 0.19603 1 341 -6.19346 0.20420 -6.14595 0.16527 1 342 -6.16697 0.18273 -6.08698 0.11762 1 343 -6.10759 0.13374 -6.03301 0.08040 No gap Forces in eV/Ang: 0 O 0.00160 0.04893 -0.36943 1 O -0.00142 -0.00972 0.45190 2 O -0.47699 -0.00629 -0.66973 3 O 0.47676 -0.00607 -0.67003 4 O -0.00947 0.00597 0.01955 5 O 0.01377 -0.10251 0.22939 6 O -0.03521 0.00786 -0.05425 7 O 0.03803 0.00773 -0.04344 8 O -0.00838 -0.00362 0.04717 9 O -0.00229 -0.03035 -0.01155 10 O -0.02111 -0.02911 0.00735 11 O 0.01188 -0.02335 0.00993 12 O -0.00706 -0.05352 0.07966 13 O 0.00673 0.01574 -0.00160 14 O 0.00088 -0.00018 -0.36554 15 O -0.00145 -0.00049 0.41090 16 O -0.47733 0.00628 -0.66991 17 O 0.47707 0.00604 -0.67022 18 O 0.00328 -0.00041 -0.01212 19 O 0.01384 -0.00203 0.19541 20 O -0.03367 -0.01062 -0.05644 21 O 0.03675 -0.00978 -0.04471 22 O 0.00299 -0.00109 0.02858 23 O -0.00056 0.00285 0.02580 24 O -0.02097 0.02897 0.00532 25 O 0.01219 0.02281 0.00844 26 O 0.00979 0.00146 -0.01434 27 O 0.02125 -0.00269 -0.02839 28 O 0.00167 -0.05135 -0.36920 29 O -0.00186 0.01134 0.45251 30 O -0.46374 -0.00010 -0.67162 31 O 0.46291 -0.00005 -0.67216 32 O -0.00917 -0.00622 0.02219 33 O 0.01313 0.08869 0.23333 34 O -0.03009 0.00040 -0.03672 35 O 0.03258 -0.00028 -0.02613 36 O -0.01161 -0.00998 0.04179 37 O -0.00315 0.02714 -0.01466 38 O 0.04156 -0.00044 -0.05527 39 O -0.02098 -0.00098 -0.05633 40 O -0.00750 0.04090 0.08943 41 O 0.00824 -0.00593 0.04896 42 O -0.01896 -0.00355 0.03760 43 O -0.00030 0.00634 1.48756 44 O -0.00012 0.00029 1.47588 45 O -0.00024 -0.00594 1.48786 46 Ru 0.00049 0.00932 1.64288 47 Ru 0.00136 0.00231 -2.42738 48 Ru 0.00564 -0.03007 0.48645 49 Ru -0.00870 0.04610 -0.33389 50 Ru 0.00026 0.01681 0.07020 51 Ru -0.00255 -0.00741 -0.01703 52 Ru 0.00980 0.00878 0.03333 53 Ru 0.00901 -0.04547 -0.10243 54 Ru 0.00046 0.00011 1.66022 55 Ru 0.00148 -0.00254 -2.42982 56 Ru 0.00602 -0.00039 0.47611 57 Ru -0.00897 -0.04244 -0.33410 58 Ru -0.00271 0.00072 -0.02691 59 Ru -0.00449 0.00548 -0.01706 60 Ru 0.00763 0.00905 -0.05692 61 Ru -0.00107 0.05127 -0.09337 62 Ru 0.00049 -0.00943 1.64336 63 Ru 0.00194 0.00009 -2.41976 64 Ru 0.00704 0.02259 0.47794 65 Ru -0.00893 0.00020 -0.41096 66 Ru -0.00079 -0.01731 0.07353 67 Ru 0.00050 -0.00436 -0.05112 68 Ru -0.00235 -0.00853 0.04821 69 O 0.00992 0.06058 0.07154 70 O -0.01962 0.00890 -0.01328 71 O 0.01028 -0.08120 0.07543 72 O 0.00739 0.00560 -0.01452 73 Ni -0.00659 -0.00528 -0.16958 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 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 3.201934 0.000097 20.182183 ( 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 -0.007553 -0.022813 23.304129 ( 0.0000, 0.0000, 0.0000) 9 O 3.199471 0.006803 22.707575 ( 0.0000, 0.0000, 0.0000) 10 O 1.248096 1.570424 21.413331 ( 0.0000, 0.0000, 0.0000) 11 O 5.154496 1.569154 21.409717 ( 0.0000, 0.0000, 0.0000) 12 O -0.010266 0.053436 25.800514 ( 0.0000, 0.0000, 0.0000) 13 O 4.427973 1.528204 24.642799 ( 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 3.202297 3.107800 20.172230 ( 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 -0.007173 3.107236 23.436085 ( 0.0000, 0.0000, 0.0000) 23 O 3.199039 3.106892 22.733609 ( 0.0000, 0.0000, 0.0000) 24 O 1.248610 4.644809 21.414236 ( 0.0000, 0.0000, 0.0000) 25 O 5.153737 4.645746 21.410326 ( 0.0000, 0.0000, 0.0000) 26 O 4.427550 4.681531 24.654590 ( 0.0000, 0.0000, 0.0000) 27 O 1.948913 4.683369 24.651158 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202666 6.214914 20.180498 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007240 6.231376 23.306050 ( 0.0000, 0.0000, 0.0000) 37 O 3.201150 6.205349 22.710434 ( 0.0000, 0.0000, 0.0000) 38 O 1.256764 7.767946 21.402059 ( 0.0000, 0.0000, 0.0000) 39 O 5.147377 7.768555 21.402787 ( 0.0000, 0.0000, 0.0000) 40 O -0.010175 6.161878 25.801133 ( 0.0000, 0.0000, 0.0000) 41 O 4.415151 7.768060 24.626069 ( 0.0000, 0.0000, 0.0000) 42 O 1.960487 7.767154 24.617864 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003317 0.010249 21.400329 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201824 1.552329 21.456408 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187417 -0.033302 24.880326 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009671 1.420052 24.599600 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003067 3.107622 21.421626 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202081 4.663278 21.457228 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188196 3.104648 24.792333 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009633 4.790806 24.603796 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003311 6.203222 21.401531 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202534 7.769294 21.467203 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187879 6.243633 24.885791 ( 0.0000, 0.0000, 0.0000) 69 O 3.186508 6.183075 26.576839 ( 0.0000, 0.0000, 0.0000) 70 O 3.181803 3.086557 26.511080 ( 0.0000, 0.0000, 0.0000) 71 O 3.184215 0.037860 26.571211 ( 0.0000, 0.0000, 0.0000) 72 O 1.949497 1.527271 24.637631 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009505 7.768828 24.667467 ( 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 02:47:11 -3.25 +inf -523.772760 3 1 +1.2410 iter: 2 02:48:10 -3.29 -3.01 -525.131291 3 1 +2.4458 iter: 3 02:49:09 -3.34 -1.98 -523.738780 3 1 +1.7405 iter: 4 02:50:08 -3.89 -3.09 -523.746607 3 1 +1.5085 iter: 5 02:51:07 -4.34 -3.68 -523.752214 3 1 +1.4314 iter: 6 02:52:06 -4.72 -3.77 -523.751948 3 1 +1.3963 iter: 7 02:53:05 -5.18 -3.87 -523.751526 2 1 +1.3937 iter: 8 02:54:03 -5.72 -4.02 -523.749750 2 1 +1.4143 iter: 9 02:55:02 -6.28 -3.79 -523.750756 2 1 +1.4049 iter: 10 02:56:01 -6.18 -4.07 -523.752428 2 1 +1.3794 iter: 11 02:57:00 -6.24 -3.98 -523.751922 2 1 +1.3789 iter: 12 02:58:00 -6.34 -4.07 -523.750609 2 1 +1.3915 iter: 13 02:58:58 -6.66 -4.36 -523.751181 2 1 +1.3959 iter: 14 02:59:57 -6.80 -4.40 -523.751449 2 1 +1.3892 iter: 15 03:00:56 -7.17 -4.31 -523.751189 2 1 +1.3917 iter: 16 03:01:55 -7.78 -4.66 -523.751227 2 1 +1.3926 Converged after 16 iterations. Dipole moment: (-53.468865, -53.661786, -0.324983) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.394615) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002194) 1 O ( 0.000000, 0.000000, 0.021574) 2 O ( 0.000000, 0.000000, -0.010597) 3 O ( 0.000000, 0.000000, -0.010621) 4 O ( 0.000000, 0.000000, 0.003636) 5 O ( 0.000000, 0.000000, 0.005836) 6 O ( 0.000000, 0.000000, -0.001348) 7 O ( 0.000000, 0.000000, -0.001302) 8 O ( 0.000000, 0.000000, 0.026452) 9 O ( 0.000000, 0.000000, -0.011006) 10 O ( 0.000000, 0.000000, 0.002940) 11 O ( 0.000000, 0.000000, 0.003096) 12 O ( 0.000000, 0.000000, -0.192558) 13 O ( 0.000000, 0.000000, -0.016646) 14 O ( 0.000000, 0.000000, -0.005822) 15 O ( 0.000000, 0.000000, 0.020843) 16 O ( 0.000000, 0.000000, -0.010607) 17 O ( 0.000000, 0.000000, -0.010631) 18 O ( 0.000000, 0.000000, 0.003353) 19 O ( 0.000000, 0.000000, -0.008792) 20 O ( 0.000000, 0.000000, -0.001336) 21 O ( 0.000000, 0.000000, -0.001292) 22 O ( 0.000000, 0.000000, 0.013629) 23 O ( 0.000000, 0.000000, -0.021448) 24 O ( 0.000000, 0.000000, 0.002906) 25 O ( 0.000000, 0.000000, 0.003064) 26 O ( 0.000000, 0.000000, -0.016875) 27 O ( 0.000000, 0.000000, -0.016902) 28 O ( 0.000000, 0.000000, -0.002201) 29 O ( 0.000000, 0.000000, 0.021601) 30 O ( 0.000000, 0.000000, -0.009543) 31 O ( 0.000000, 0.000000, -0.009570) 32 O ( 0.000000, 0.000000, 0.003333) 33 O ( 0.000000, 0.000000, 0.005847) 34 O ( 0.000000, 0.000000, -0.001031) 35 O ( 0.000000, 0.000000, -0.000989) 36 O ( 0.000000, 0.000000, 0.027014) 37 O ( 0.000000, 0.000000, -0.011188) 38 O ( 0.000000, 0.000000, 0.001198) 39 O ( 0.000000, 0.000000, 0.001381) 40 O ( 0.000000, 0.000000, -0.193409) 41 O ( 0.000000, 0.000000, 0.001696) 42 O ( 0.000000, 0.000000, 0.001513) 43 O ( 0.000000, 0.000000, 0.133224) 44 O ( 0.000000, 0.000000, 0.136713) 45 O ( 0.000000, 0.000000, 0.133427) 46 Ru ( 0.000000, 0.000000, -0.150086) 47 Ru ( 0.000000, 0.000000, 0.547476) 48 Ru ( 0.000000, 0.000000, -0.065873) 49 Ru ( 0.000000, 0.000000, 0.003125) 50 Ru ( 0.000000, 0.000000, -0.007832) 51 Ru ( 0.000000, 0.000000, -0.028904) 52 Ru ( 0.000000, 0.000000, 0.127925) 53 Ru ( 0.000000, 0.000000, -0.695735) 54 Ru ( 0.000000, 0.000000, -0.170120) 55 Ru ( 0.000000, 0.000000, 0.549087) 56 Ru ( 0.000000, 0.000000, -0.074115) 57 Ru ( 0.000000, 0.000000, 0.003051) 58 Ru ( 0.000000, 0.000000, 0.102566) 59 Ru ( 0.000000, 0.000000, -0.029329) 60 Ru ( 0.000000, 0.000000, 0.271433) 61 Ru ( 0.000000, 0.000000, -0.694942) 62 Ru ( 0.000000, 0.000000, -0.150531) 63 Ru ( 0.000000, 0.000000, 0.527516) 64 Ru ( 0.000000, 0.000000, -0.065362) 65 Ru ( 0.000000, 0.000000, 0.041394) 66 Ru ( 0.000000, 0.000000, -0.007687) 67 Ru ( 0.000000, 0.000000, 0.024884) 68 Ru ( 0.000000, 0.000000, 0.133570) 69 O ( 0.000000, 0.000000, 0.078791) 70 O ( 0.000000, 0.000000, 0.152633) 71 O ( 0.000000, 0.000000, 0.074763) 72 O ( 0.000000, 0.000000, -0.016630) 73 Ni ( 0.000000, 0.000000, 0.784285) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +403.029128 Potential: -563.058569 External: +0.000000 XC: -386.349105 Entropy (-ST): -1.688823 Local: +23.471730 -------------------------- Free energy: -524.595639 Extrapolated: -523.751227 Dipole-layer corrected work functions: 5.655362, 6.641332 eV Spin contamination: 3.187449 electrons Fermi level: -6.14835 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26372 0.25340 -6.23707 0.23611 0 341 -6.15893 0.17548 -6.10075 0.12774 0 342 -6.14333 0.16249 -6.09697 0.12477 0 343 -6.12633 0.14839 -6.04720 0.08890 1 340 -6.25667 0.24903 -6.18317 0.19539 1 341 -6.19423 0.20425 -6.14674 0.16532 1 342 -6.16750 0.18258 -6.08701 0.11709 1 343 -6.10925 0.13450 -6.03331 0.08014 No gap Forces in eV/Ang: 0 O 0.00152 0.04859 -0.36894 1 O -0.00131 -0.01056 0.45134 2 O -0.47742 -0.00614 -0.66881 3 O 0.47721 -0.00591 -0.66911 4 O -0.00938 0.00486 0.00035 5 O 0.01304 -0.09348 0.22891 6 O -0.03475 0.00610 -0.05587 7 O 0.03755 0.00668 -0.04527 8 O -0.00543 -0.02053 0.03339 9 O -0.00124 -0.03485 -0.00269 10 O -0.02232 -0.01301 0.02079 11 O 0.01393 -0.00898 0.02201 12 O -0.00877 -0.04842 0.09062 13 O 0.02314 0.00931 0.00661 14 O 0.00084 0.00000 -0.36545 15 O -0.00162 -0.00042 0.41097 16 O -0.47778 0.00614 -0.66896 17 O 0.47753 0.00588 -0.66927 18 O -0.00139 0.00022 0.00948 19 O 0.01343 -0.00124 0.20054 20 O -0.03328 -0.00882 -0.05781 21 O 0.03636 -0.00880 -0.04632 22 O 0.00778 -0.00143 0.03538 23 O -0.00110 0.00333 -0.00801 24 O -0.01906 0.00931 0.01641 25 O 0.01395 0.00725 0.01826 26 O 0.02466 -0.00792 -0.00736 27 O 0.00171 -0.01396 -0.03195 28 O 0.00160 -0.05091 -0.36883 29 O -0.00173 0.01215 0.45187 30 O -0.46407 -0.00009 -0.67052 31 O 0.46326 -0.00004 -0.67106 32 O -0.00922 -0.00625 0.00250 33 O 0.01232 0.08004 0.23477 34 O -0.03203 0.00032 -0.03573 35 O 0.03442 -0.00031 -0.02641 36 O -0.01021 0.01900 0.02312 37 O -0.00431 0.03472 -0.00519 38 O 0.01837 0.00075 -0.01372 39 O -0.01192 -0.00153 -0.02402 40 O -0.00898 0.03373 0.10407 41 O 0.03111 -0.00626 0.03188 42 O -0.03840 -0.00693 0.02651 43 O -0.00030 0.00604 1.48953 44 O -0.00008 0.00030 1.47778 45 O -0.00025 -0.00565 1.48983 46 Ru 0.00048 0.00933 1.64457 47 Ru 0.00131 0.00241 -2.42575 48 Ru 0.00569 -0.02763 0.49507 49 Ru -0.00849 0.04292 -0.32832 50 Ru 0.00336 0.00049 0.02510 51 Ru -0.00314 0.01543 -0.01404 52 Ru 0.01041 0.04557 0.05903 53 Ru 0.01332 0.01032 -0.07957 54 Ru 0.00044 0.00012 1.66204 55 Ru 0.00144 -0.00261 -2.42812 56 Ru 0.00645 -0.00058 0.46852 57 Ru -0.00877 -0.03928 -0.32806 58 Ru -0.00041 -0.00239 -0.02671 59 Ru -0.00483 -0.01742 -0.01526 60 Ru 0.01215 0.01407 0.00703 61 Ru 0.00804 -0.00909 -0.07114 62 Ru 0.00049 -0.00945 1.64507 63 Ru 0.00187 0.00005 -2.41664 64 Ru 0.00709 0.02011 0.48710 65 Ru -0.00901 -0.00004 -0.40760 66 Ru 0.00209 -0.00386 0.02418 67 Ru 0.00650 -0.00292 -0.06168 68 Ru 0.00047 -0.03633 0.06223 69 O 0.01595 0.03588 0.03555 70 O -0.01409 0.01235 -0.02580 71 O 0.01474 -0.05696 0.03308 72 O -0.02394 0.00525 -0.01196 73 Ni -0.00608 -0.00742 -0.16702 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 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 3.201534 0.000355 20.182828 ( 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 -0.008027 -0.024179 23.305010 ( 0.0000, 0.0000, 0.0000) 9 O 3.199384 0.005465 22.706880 ( 0.0000, 0.0000, 0.0000) 10 O 1.247440 1.569631 21.413669 ( 0.0000, 0.0000, 0.0000) 11 O 5.154743 1.568483 21.410124 ( 0.0000, 0.0000, 0.0000) 12 O -0.010567 0.051048 25.801728 ( 0.0000, 0.0000, 0.0000) 13 O 4.428237 1.527607 24.642707 ( 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 3.202396 3.107791 20.171726 ( 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 -0.007065 3.107233 23.437376 ( 0.0000, 0.0000, 0.0000) 23 O 3.198994 3.106991 22.734637 ( 0.0000, 0.0000, 0.0000) 24 O 1.247944 4.645679 21.414532 ( 0.0000, 0.0000, 0.0000) 25 O 5.153966 4.646441 21.410703 ( 0.0000, 0.0000, 0.0000) 26 O 4.427831 4.682586 24.654290 ( 0.0000, 0.0000, 0.0000) 27 O 1.949605 4.684538 24.650504 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202248 6.214586 20.181226 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007726 6.232166 23.306865 ( 0.0000, 0.0000, 0.0000) 37 O 3.201019 6.206438 22.709657 ( 0.0000, 0.0000, 0.0000) 38 O 1.257815 7.767968 21.399120 ( 0.0000, 0.0000, 0.0000) 39 O 5.146649 7.768471 21.399501 ( 0.0000, 0.0000, 0.0000) 40 O -0.010725 6.163909 25.802764 ( 0.0000, 0.0000, 0.0000) 41 O 4.415089 7.767726 24.627876 ( 0.0000, 0.0000, 0.0000) 42 O 1.960341 7.766966 24.619297 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003272 0.010275 21.402224 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201632 1.552769 21.456233 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187792 -0.033482 24.883326 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009225 1.417543 24.597478 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002890 3.107681 21.421239 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201803 4.662692 21.457027 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188546 3.104888 24.790476 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009551 4.793167 24.602126 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003220 6.203236 21.403559 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202554 7.769166 21.466243 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187814 6.243778 24.889184 ( 0.0000, 0.0000, 0.0000) 69 O 3.186811 6.185913 26.579872 ( 0.0000, 0.0000, 0.0000) 70 O 3.180842 3.087069 26.509279 ( 0.0000, 0.0000, 0.0000) 71 O 3.184629 0.034349 26.574021 ( 0.0000, 0.0000, 0.0000) 72 O 1.949847 1.526347 24.637189 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009737 7.768670 24.663105 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:04:09 -3.16 +inf -523.836825 3 1 +1.8264 iter: 2 03:05:08 -2.43 -2.56 -534.940478 3 1 +0.0304 iter: 3 03:06:07 -2.45 -1.59 -523.698602 3 1 +0.6932 iter: 4 03:07:06 -3.18 -2.85 -523.738646 3 1 +1.0005 iter: 5 03:08:05 -3.56 -3.13 -523.750185 3 1 +1.2022 iter: 6 03:09:03 -3.88 -3.43 -523.747773 3 1 +1.3214 iter: 7 03:10:02 -4.39 -3.61 -523.752094 3 1 +1.3459 iter: 8 03:11:01 -4.85 -3.85 -523.755084 2 1 +1.3347 iter: 9 03:12:00 -5.36 -3.71 -523.752631 2 1 +1.3609 iter: 10 03:12:59 -5.69 -3.98 -523.752270 2 1 +1.3739 iter: 11 03:13:57 -5.87 -4.05 -523.752767 2 1 +1.3993 iter: 12 03:14:56 -6.05 -3.68 -523.752892 2 1 +1.3854 iter: 13 03:15:55 -6.38 -4.21 -523.752922 2 1 +1.3817 iter: 14 03:16:54 -6.45 -4.31 -523.753257 2 1 +1.3793 iter: 15 03:17:52 -6.59 -4.44 -523.752673 2 1 +1.3848 iter: 16 03:18:51 -7.06 -4.35 -523.753003 2 1 +1.3826 iter: 17 03:19:50 -7.42 -4.51 -523.753353 2 1 +1.3762 Converged after 17 iterations. Dipole moment: (-53.373217, -53.073752, -0.325695) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.381065) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002218) 1 O ( 0.000000, 0.000000, 0.021654) 2 O ( 0.000000, 0.000000, -0.010508) 3 O ( 0.000000, 0.000000, -0.010531) 4 O ( 0.000000, 0.000000, 0.003492) 5 O ( 0.000000, 0.000000, 0.005797) 6 O ( 0.000000, 0.000000, -0.001345) 7 O ( 0.000000, 0.000000, -0.001304) 8 O ( 0.000000, 0.000000, 0.026227) 9 O ( 0.000000, 0.000000, -0.010784) 10 O ( 0.000000, 0.000000, 0.002938) 11 O ( 0.000000, 0.000000, 0.003099) 12 O ( 0.000000, 0.000000, -0.193048) 13 O ( 0.000000, 0.000000, -0.016522) 14 O ( 0.000000, 0.000000, -0.005861) 15 O ( 0.000000, 0.000000, 0.020985) 16 O ( 0.000000, 0.000000, -0.010516) 17 O ( 0.000000, 0.000000, -0.010539) 18 O ( 0.000000, 0.000000, 0.003074) 19 O ( 0.000000, 0.000000, -0.008852) 20 O ( 0.000000, 0.000000, -0.001333) 21 O ( 0.000000, 0.000000, -0.001296) 22 O ( 0.000000, 0.000000, 0.013663) 23 O ( 0.000000, 0.000000, -0.021462) 24 O ( 0.000000, 0.000000, 0.002906) 25 O ( 0.000000, 0.000000, 0.003069) 26 O ( 0.000000, 0.000000, -0.016691) 27 O ( 0.000000, 0.000000, -0.016668) 28 O ( 0.000000, 0.000000, -0.002216) 29 O ( 0.000000, 0.000000, 0.021678) 30 O ( 0.000000, 0.000000, -0.009442) 31 O ( 0.000000, 0.000000, -0.009469) 32 O ( 0.000000, 0.000000, 0.003210) 33 O ( 0.000000, 0.000000, 0.005803) 34 O ( 0.000000, 0.000000, -0.001032) 35 O ( 0.000000, 0.000000, -0.000993) 36 O ( 0.000000, 0.000000, 0.026734) 37 O ( 0.000000, 0.000000, -0.010898) 38 O ( 0.000000, 0.000000, 0.001217) 39 O ( 0.000000, 0.000000, 0.001381) 40 O ( 0.000000, 0.000000, -0.193905) 41 O ( 0.000000, 0.000000, 0.001753) 42 O ( 0.000000, 0.000000, 0.001566) 43 O ( 0.000000, 0.000000, 0.132245) 44 O ( 0.000000, 0.000000, 0.135883) 45 O ( 0.000000, 0.000000, 0.132434) 46 Ru ( 0.000000, 0.000000, -0.148830) 47 Ru ( 0.000000, 0.000000, 0.545084) 48 Ru ( 0.000000, 0.000000, -0.065646) 49 Ru ( 0.000000, 0.000000, 0.002529) 50 Ru ( 0.000000, 0.000000, -0.007658) 51 Ru ( 0.000000, 0.000000, -0.031421) 52 Ru ( 0.000000, 0.000000, 0.126983) 53 Ru ( 0.000000, 0.000000, -0.696351) 54 Ru ( 0.000000, 0.000000, -0.169283) 55 Ru ( 0.000000, 0.000000, 0.546600) 56 Ru ( 0.000000, 0.000000, -0.073421) 57 Ru ( 0.000000, 0.000000, 0.002543) 58 Ru ( 0.000000, 0.000000, 0.105068) 59 Ru ( 0.000000, 0.000000, -0.031700) 60 Ru ( 0.000000, 0.000000, 0.273827) 61 Ru ( 0.000000, 0.000000, -0.695202) 62 Ru ( 0.000000, 0.000000, -0.149202) 63 Ru ( 0.000000, 0.000000, 0.523526) 64 Ru ( 0.000000, 0.000000, -0.065169) 65 Ru ( 0.000000, 0.000000, 0.041509) 66 Ru ( 0.000000, 0.000000, -0.007860) 67 Ru ( 0.000000, 0.000000, 0.025891) 68 Ru ( 0.000000, 0.000000, 0.131863) 69 O ( 0.000000, 0.000000, 0.076435) 70 O ( 0.000000, 0.000000, 0.152101) 71 O ( 0.000000, 0.000000, 0.072922) 72 O ( 0.000000, 0.000000, -0.016496) 73 Ni ( 0.000000, 0.000000, 0.778642) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +402.932634 Potential: -562.975891 External: +0.000000 XC: -386.334886 Entropy (-ST): -1.689436 Local: +23.469508 -------------------------- Free energy: -524.598071 Extrapolated: -523.753353 Dipole-layer corrected work functions: 5.654566, 6.642697 eV Spin contamination: 3.189923 electrons Fermi level: -6.14863 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26356 0.25313 -6.23942 0.23752 0 341 -6.15825 0.17468 -6.10110 0.12779 0 342 -6.14324 0.16218 -6.09655 0.12422 0 343 -6.12677 0.14852 -6.04727 0.08876 1 340 -6.25619 0.24855 -6.18315 0.19515 1 341 -6.19314 0.20316 -6.14734 0.16559 1 342 -6.16806 0.18280 -6.08697 0.11685 1 343 -6.11029 0.13510 -6.03454 0.08072 No gap Forces in eV/Ang: 0 O 0.00150 0.04811 -0.36920 1 O -0.00107 -0.01134 0.44978 2 O -0.47761 -0.00597 -0.66749 3 O 0.47743 -0.00572 -0.66777 4 O -0.00828 0.00821 -0.01191 5 O 0.01296 -0.08673 0.23736 6 O -0.03479 0.00557 -0.05437 7 O 0.03748 0.00646 -0.04418 8 O -0.00664 -0.03513 0.01394 9 O 0.00007 -0.02520 -0.00675 10 O -0.01430 0.00070 0.02636 11 O 0.00883 0.00119 0.02677 12 O -0.00777 -0.04232 0.02853 13 O 0.01646 -0.00553 0.01227 14 O 0.00080 0.00003 -0.36533 15 O -0.00172 -0.00036 0.41041 16 O -0.47797 0.00597 -0.66763 17 O 0.47774 0.00569 -0.66792 18 O -0.00438 -0.00024 0.00569 19 O 0.01300 -0.00117 0.19792 20 O -0.03336 -0.00824 -0.05628 21 O 0.03634 -0.00856 -0.04519 22 O 0.00842 -0.00123 0.01802 23 O -0.00033 0.00085 -0.00786 24 O -0.01018 -0.00648 0.02195 25 O 0.00881 -0.00380 0.02319 26 O 0.01622 0.00235 -0.00229 27 O -0.00073 -0.00032 -0.02423 28 O 0.00158 -0.05029 -0.36901 29 O -0.00153 0.01292 0.45025 30 O -0.46409 -0.00008 -0.66910 31 O 0.46328 -0.00003 -0.66962 32 O -0.00879 -0.01033 -0.01047 33 O 0.01237 0.07383 0.24388 34 O -0.03331 0.00022 -0.03352 35 O 0.03539 -0.00038 -0.02500 36 O -0.01152 0.03737 0.00799 37 O -0.00456 0.02600 -0.00840 38 O -0.00488 0.00140 0.01088 39 O -0.00360 -0.00072 -0.00473 40 O -0.00726 0.02838 0.04039 41 O 0.03119 -0.00587 0.02176 42 O -0.02752 -0.00717 0.02669 43 O -0.00030 0.00614 1.49045 44 O -0.00003 0.00031 1.47901 45 O -0.00026 -0.00574 1.49076 46 Ru 0.00049 0.00929 1.64776 47 Ru 0.00121 0.00199 -2.42341 48 Ru 0.00480 -0.02394 0.49587 49 Ru -0.00827 0.03649 -0.32297 50 Ru 0.00282 -0.01598 -0.04706 51 Ru -0.00325 -0.00866 -0.00565 52 Ru 0.00410 0.05116 0.03216 53 Ru 0.00846 0.01919 -0.01035 54 Ru 0.00042 0.00010 1.66501 55 Ru 0.00137 -0.00219 -2.42568 56 Ru 0.00699 -0.00078 0.46597 57 Ru -0.00852 -0.03278 -0.32270 58 Ru -0.00100 -0.00328 -0.01427 59 Ru -0.00313 0.00925 -0.00634 60 Ru 0.01393 0.00870 0.01201 61 Ru 0.01268 -0.02113 -0.00657 62 Ru 0.00049 -0.00938 1.64824 63 Ru 0.00177 0.00002 -2.41222 64 Ru 0.00628 0.01651 0.48798 65 Ru -0.00886 -0.00034 -0.39869 66 Ru 0.00257 0.00964 -0.05087 67 Ru 0.00528 -0.00103 -0.04929 68 Ru 0.00322 -0.04089 0.03259 69 O 0.01902 0.01436 0.03830 70 O -0.01093 0.01326 -0.01539 71 O 0.01598 -0.02787 0.02737 72 O -0.01672 -0.00820 -0.00790 73 Ni -0.00427 -0.00942 -0.07670 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 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 3.200933 0.000883 20.183511 ( 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 -0.008842 -0.027529 23.304832 ( 0.0000, 0.0000, 0.0000) 9 O 3.199278 0.003841 22.705677 ( 0.0000, 0.0000, 0.0000) 10 O 1.246698 1.569323 21.414338 ( 0.0000, 0.0000, 0.0000) 11 O 5.154882 1.568185 21.410852 ( 0.0000, 0.0000, 0.0000) 12 O -0.011038 0.046953 25.802423 ( 0.0000, 0.0000, 0.0000) 13 O 4.428560 1.525163 24.642941 ( 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 3.202452 3.107770 20.170653 ( 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 -0.006918 3.107227 23.439878 ( 0.0000, 0.0000, 0.0000) 23 O 3.198930 3.107069 22.736462 ( 0.0000, 0.0000, 0.0000) 24 O 1.247218 4.646092 21.415191 ( 0.0000, 0.0000, 0.0000) 25 O 5.154057 4.646802 21.411436 ( 0.0000, 0.0000, 0.0000) 26 O 4.428081 4.685463 24.654288 ( 0.0000, 0.0000, 0.0000) 27 O 1.950485 4.687653 24.650149 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201573 6.213910 20.182024 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008505 6.234825 23.306713 ( 0.0000, 0.0000, 0.0000) 37 O 3.200820 6.207673 22.708348 ( 0.0000, 0.0000, 0.0000) 38 O 1.258656 7.767996 21.395211 ( 0.0000, 0.0000, 0.0000) 39 O 5.145810 7.768329 21.395012 ( 0.0000, 0.0000, 0.0000) 40 O -0.011646 6.167507 25.804066 ( 0.0000, 0.0000, 0.0000) 41 O 4.415453 7.767171 24.629778 ( 0.0000, 0.0000, 0.0000) 42 O 1.959997 7.766625 24.621128 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003161 0.009872 21.401463 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201288 1.552990 21.456157 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188258 -0.033342 24.888016 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008591 1.414085 24.595338 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002568 3.107741 21.421498 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201376 4.662303 21.456940 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189225 3.105130 24.787311 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009228 4.796365 24.600624 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003062 6.203621 21.402943 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202532 7.769011 21.465214 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187845 6.243576 24.894387 ( 0.0000, 0.0000, 0.0000) 69 O 3.187280 6.189673 26.585121 ( 0.0000, 0.0000, 0.0000) 70 O 3.179393 3.087938 26.506097 ( 0.0000, 0.0000, 0.0000) 71 O 3.185242 0.029756 26.578699 ( 0.0000, 0.0000, 0.0000) 72 O 1.950462 1.523463 24.636897 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.009988 7.768379 24.660195 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:22:05 -2.87 +inf -524.287209 3 1 +2.2965 iter: 2 03:23:04 -1.67 -2.18 -586.097756 35 1 +1.0489 iter: 3 03:24:03 -1.85 -1.28 -524.189964 36 1 +0.1581 iter: 4 03:25:02 -2.55 -2.26 -523.841957 3 1 +0.5784 iter: 5 03:26:01 -3.02 -2.68 -523.853846 3 1 +0.6895 iter: 6 03:27:00 -3.34 -2.63 -523.762000 3 1 +0.9952 iter: 7 03:27:58 -3.55 -3.19 -523.746988 3 1 +1.3764 iter: 8 03:28:57 -4.11 -3.01 -523.760378 3 1 +1.2982 iter: 9 03:29:56 -4.65 -3.44 -523.758417 2 1 +1.3061 iter: 10 03:30:55 -5.00 -3.60 -523.758284 2 1 +1.2985 iter: 11 03:31:54 -5.42 -3.55 -523.755580 2 1 +1.3327 iter: 12 03:32:53 -5.57 -3.82 -523.754328 3 1 +1.3340 iter: 13 03:33:52 -5.90 -3.74 -523.755501 3 1 +1.3399 iter: 14 03:34:51 -5.93 -3.93 -523.753696 3 1 +1.3529 iter: 15 03:35:50 -6.05 -4.17 -523.754523 2 1 +1.3484 iter: 16 03:36:49 -6.20 -4.19 -523.753571 2 1 +1.3639 iter: 17 03:37:48 -6.63 -4.13 -523.754028 2 1 +1.3645 iter: 18 03:38:47 -6.87 -4.32 -523.754361 2 1 +1.3600 iter: 19 03:39:46 -7.32 -4.55 -523.754342 2 1 +1.3624 iter: 20 03:40:44 -7.30 -4.50 -523.754085 2 1 +1.3669 iter: 21 03:41:43 -7.38 -4.45 -523.754358 2 1 +1.3671 iter: 22 03:42:42 -7.56 -4.55 -523.754580 2 1 +1.3649 Converged after 22 iterations. Dipole moment: (-53.218049, -52.118465, -0.325190) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.362531) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002223) 1 O ( 0.000000, 0.000000, 0.021548) 2 O ( 0.000000, 0.000000, -0.010453) 3 O ( 0.000000, 0.000000, -0.010473) 4 O ( 0.000000, 0.000000, 0.003413) 5 O ( 0.000000, 0.000000, 0.005722) 6 O ( 0.000000, 0.000000, -0.001311) 7 O ( 0.000000, 0.000000, -0.001279) 8 O ( 0.000000, 0.000000, 0.026045) 9 O ( 0.000000, 0.000000, -0.010582) 10 O ( 0.000000, 0.000000, 0.002956) 11 O ( 0.000000, 0.000000, 0.003133) 12 O ( 0.000000, 0.000000, -0.194344) 13 O ( 0.000000, 0.000000, -0.016466) 14 O ( 0.000000, 0.000000, -0.005877) 15 O ( 0.000000, 0.000000, 0.020945) 16 O ( 0.000000, 0.000000, -0.010457) 17 O ( 0.000000, 0.000000, -0.010477) 18 O ( 0.000000, 0.000000, 0.002730) 19 O ( 0.000000, 0.000000, -0.008916) 20 O ( 0.000000, 0.000000, -0.001299) 21 O ( 0.000000, 0.000000, -0.001272) 22 O ( 0.000000, 0.000000, 0.013786) 23 O ( 0.000000, 0.000000, -0.021723) 24 O ( 0.000000, 0.000000, 0.002927) 25 O ( 0.000000, 0.000000, 0.003102) 26 O ( 0.000000, 0.000000, -0.016579) 27 O ( 0.000000, 0.000000, -0.016492) 28 O ( 0.000000, 0.000000, -0.002210) 29 O ( 0.000000, 0.000000, 0.021568) 30 O ( 0.000000, 0.000000, -0.009360) 31 O ( 0.000000, 0.000000, -0.009388) 32 O ( 0.000000, 0.000000, 0.003159) 33 O ( 0.000000, 0.000000, 0.005724) 34 O ( 0.000000, 0.000000, -0.001015) 35 O ( 0.000000, 0.000000, -0.000980) 36 O ( 0.000000, 0.000000, 0.026497) 37 O ( 0.000000, 0.000000, -0.010613) 38 O ( 0.000000, 0.000000, 0.001257) 39 O ( 0.000000, 0.000000, 0.001402) 40 O ( 0.000000, 0.000000, -0.195215) 41 O ( 0.000000, 0.000000, 0.001659) 42 O ( 0.000000, 0.000000, 0.001475) 43 O ( 0.000000, 0.000000, 0.131565) 44 O ( 0.000000, 0.000000, 0.135436) 45 O ( 0.000000, 0.000000, 0.131735) 46 Ru ( 0.000000, 0.000000, -0.146970) 47 Ru ( 0.000000, 0.000000, 0.542585) 48 Ru ( 0.000000, 0.000000, -0.065255) 49 Ru ( 0.000000, 0.000000, 0.001647) 50 Ru ( 0.000000, 0.000000, -0.007244) 51 Ru ( 0.000000, 0.000000, -0.034280) 52 Ru ( 0.000000, 0.000000, 0.125664) 53 Ru ( 0.000000, 0.000000, -0.696840) 54 Ru ( 0.000000, 0.000000, -0.168094) 55 Ru ( 0.000000, 0.000000, 0.543976) 56 Ru ( 0.000000, 0.000000, -0.072372) 57 Ru ( 0.000000, 0.000000, 0.001787) 58 Ru ( 0.000000, 0.000000, 0.108200) 59 Ru ( 0.000000, 0.000000, -0.034362) 60 Ru ( 0.000000, 0.000000, 0.276812) 61 Ru ( 0.000000, 0.000000, -0.695587) 62 Ru ( 0.000000, 0.000000, -0.147243) 63 Ru ( 0.000000, 0.000000, 0.519040) 64 Ru ( 0.000000, 0.000000, -0.064832) 65 Ru ( 0.000000, 0.000000, 0.041535) 66 Ru ( 0.000000, 0.000000, -0.007864) 67 Ru ( 0.000000, 0.000000, 0.027220) 68 Ru ( 0.000000, 0.000000, 0.129528) 69 O ( 0.000000, 0.000000, 0.074436) 70 O ( 0.000000, 0.000000, 0.154478) 71 O ( 0.000000, 0.000000, 0.071551) 72 O ( 0.000000, 0.000000, -0.016434) 73 Ni ( 0.000000, 0.000000, 0.768674) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +402.501958 Potential: -562.600336 External: +0.000000 XC: -386.281121 Entropy (-ST): -1.690106 Local: +23.469972 -------------------------- Free energy: -524.599634 Extrapolated: -523.754580 Dipole-layer corrected work functions: 5.655511, 6.642109 eV Spin contamination: 3.190899 electrons Fermi level: -6.14881 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26262 0.25244 -6.24187 0.23906 0 341 -6.15785 0.17419 -6.10074 0.12736 0 342 -6.14239 0.16132 -6.09637 0.12394 0 343 -6.12881 0.15006 -6.04619 0.08794 1 340 -6.25608 0.24837 -6.18346 0.19526 1 341 -6.19181 0.20196 -6.14772 0.16576 1 342 -6.16774 0.18239 -6.08669 0.11650 1 343 -6.11206 0.13639 -6.03483 0.08079 No gap Forces in eV/Ang: 0 O 0.00152 0.04882 -0.36782 1 O -0.00075 -0.01244 0.44934 2 O -0.47728 -0.00600 -0.66955 3 O 0.47715 -0.00569 -0.66978 4 O -0.00558 0.00490 -0.02644 5 O 0.01319 -0.07820 0.22599 6 O -0.03395 0.00455 -0.05487 7 O 0.03648 0.00562 -0.04512 8 O -0.00059 -0.01583 -0.00484 9 O 0.00061 -0.01337 -0.00349 10 O -0.00756 0.00281 0.02383 11 O 0.00422 0.00278 0.02275 12 O -0.00215 -0.02198 -0.01454 13 O 0.01388 0.00172 0.02441 14 O 0.00073 0.00009 -0.36461 15 O -0.00182 -0.00028 0.41072 16 O -0.47763 0.00600 -0.66966 17 O 0.47744 0.00566 -0.66991 18 O -0.00902 -0.00032 0.01439 19 O 0.01217 -0.00097 0.20371 20 O -0.03257 -0.00719 -0.05675 21 O 0.03537 -0.00780 -0.04613 22 O 0.01143 -0.00145 0.00999 23 O 0.00102 -0.00098 -0.02037 24 O -0.00335 -0.01196 0.01908 25 O 0.00456 -0.00737 0.01962 26 O 0.01425 -0.01641 0.00739 27 O -0.01010 -0.01967 -0.01369 28 O 0.00161 -0.05092 -0.36756 29 O -0.00119 0.01398 0.44979 30 O -0.46349 -0.00006 -0.67110 31 O 0.46270 -0.00002 -0.67158 32 O -0.00683 -0.00772 -0.02646 33 O 0.01267 0.06569 0.23381 34 O -0.03468 0.00004 -0.03023 35 O 0.03623 -0.00047 -0.02267 36 O -0.00986 0.03396 -0.01305 37 O -0.00498 0.01703 -0.00111 38 O -0.02768 0.00051 0.03489 39 O -0.00182 0.00400 0.00739 40 O -0.00073 0.01109 -0.00325 41 O 0.01895 -0.00252 0.01728 42 O -0.00488 -0.00503 0.03181 43 O -0.00029 0.00606 1.48801 44 O 0.00006 0.00032 1.47687 45 O -0.00026 -0.00564 1.48834 46 Ru 0.00049 0.00916 1.64780 47 Ru 0.00107 0.00151 -2.42759 48 Ru 0.00338 -0.01994 0.49472 49 Ru -0.00781 0.03324 -0.32187 50 Ru 0.00169 -0.01649 -0.05305 51 Ru -0.00296 -0.01954 0.00152 52 Ru 0.00199 0.02290 0.01535 53 Ru 0.00466 0.00767 0.03191 54 Ru 0.00037 0.00008 1.66501 55 Ru 0.00124 -0.00169 -2.42972 56 Ru 0.00752 -0.00102 0.45711 57 Ru -0.00800 -0.02944 -0.32155 58 Ru -0.00169 -0.00377 -0.00490 59 Ru -0.00167 0.02081 0.00193 60 Ru 0.01318 0.00764 0.00771 61 Ru 0.01332 -0.01339 0.03043 62 Ru 0.00050 -0.00923 1.64828 63 Ru 0.00162 -0.00000 -2.41437 64 Ru 0.00485 0.01248 0.48701 65 Ru -0.00844 -0.00062 -0.40013 66 Ru 0.00204 0.00931 -0.05920 67 Ru 0.00228 0.00023 -0.03708 68 Ru 0.00782 -0.01441 0.02431 69 O 0.02679 0.00128 0.02311 70 O -0.00129 0.01005 0.02320 71 O 0.01977 0.00242 0.00497 72 O -0.01711 0.00450 0.00222 73 Ni -0.00206 -0.01051 -0.02770 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 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 3.200672 0.001103 20.183241 ( 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 -0.009063 -0.028622 23.304738 ( 0.0000, 0.0000, 0.0000) 9 O 3.199259 0.003173 22.705305 ( 0.0000, 0.0000, 0.0000) 10 O 1.246344 1.569261 21.414928 ( 0.0000, 0.0000, 0.0000) 11 O 5.155010 1.568135 21.411441 ( 0.0000, 0.0000, 0.0000) 12 O -0.011208 0.045501 25.802545 ( 0.0000, 0.0000, 0.0000) 13 O 4.428908 1.524606 24.643453 ( 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 3.202309 3.107759 20.170622 ( 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 -0.006677 3.107197 23.440770 ( 0.0000, 0.0000, 0.0000) 23 O 3.198932 3.107076 22.736590 ( 0.0000, 0.0000, 0.0000) 24 O 1.246944 4.646016 21.415694 ( 0.0000, 0.0000, 0.0000) 25 O 5.154181 4.646784 21.411971 ( 0.0000, 0.0000, 0.0000) 26 O 4.428427 4.685888 24.654419 ( 0.0000, 0.0000, 0.0000) 27 O 1.950549 4.688063 24.649797 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201271 6.213605 20.181787 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008885 6.236054 23.306466 ( 0.0000, 0.0000, 0.0000) 37 O 3.200679 6.208306 22.707990 ( 0.0000, 0.0000, 0.0000) 38 O 1.258451 7.768009 21.394783 ( 0.0000, 0.0000, 0.0000) 39 O 5.145527 7.768363 21.393960 ( 0.0000, 0.0000, 0.0000) 40 O -0.011905 6.168621 25.804558 ( 0.0000, 0.0000, 0.0000) 41 O 4.415904 7.766981 24.630602 ( 0.0000, 0.0000, 0.0000) 42 O 1.959787 7.766446 24.622184 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003165 0.009541 21.400445 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201148 1.552697 21.456125 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188426 -0.032935 24.889481 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008339 1.413236 24.595107 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002453 3.107693 21.421445 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201234 4.662573 21.456914 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189636 3.105339 24.786512 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.008919 4.797066 24.600538 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003058 6.203820 21.401858 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202566 7.768969 21.464212 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.187987 6.243303 24.896162 ( 0.0000, 0.0000, 0.0000) 69 O 3.187884 6.190698 26.586961 ( 0.0000, 0.0000, 0.0000) 70 O 3.178989 3.088341 26.505722 ( 0.0000, 0.0000, 0.0000) 71 O 3.185756 0.028553 26.580098 ( 0.0000, 0.0000, 0.0000) 72 O 1.950306 1.522839 24.636866 ( 0.0000, 0.0000, 0.0000) 73 Ni -0.010094 7.768115 24.658693 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:44:56 -3.86 +inf -523.760017 2 1 +1.3204 iter: 2 03:45:55 -4.10 -3.47 -523.883193 3 1 +1.8667 iter: 3 03:46:54 -4.15 -2.48 -523.753029 3 1 +1.5721 iter: 4 03:47:53 -4.85 -3.42 -523.755145 2 1 +1.4799 iter: 5 03:48:52 -5.09 -3.62 -523.755278 2 1 +1.4251 iter: 6 03:49:50 -5.44 -4.05 -523.756549 2 1 +1.3966 iter: 7 03:50:49 -5.81 -4.10 -523.755631 2 1 +1.3928 iter: 8 03:51:48 -6.21 -4.15 -523.755511 2 1 +1.3900 iter: 9 03:52:47 -6.73 -4.27 -523.755366 2 1 +1.3911 iter: 10 03:53:46 -6.50 -4.17 -523.757600 2 1 +1.3558 iter: 11 03:54:44 -6.36 -3.74 -523.756544 2 1 +1.3641 iter: 12 03:55:43 -6.95 -4.27 -523.756163 2 1 +1.3694 iter: 13 03:56:42 -7.02 -4.40 -523.756123 2 1 +1.3739 iter: 14 03:57:40 -7.29 -4.67 -523.755962 2 1 +1.3772 iter: 15 03:58:39 -7.50 -4.92 -523.756070 2 1 +1.3791 Converged after 15 iterations. Dipole moment: (-53.188419, -51.819822, -0.325741) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.378633) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002255) 1 O ( 0.000000, 0.000000, 0.021531) 2 O ( 0.000000, 0.000000, -0.010615) 3 O ( 0.000000, 0.000000, -0.010635) 4 O ( 0.000000, 0.000000, 0.003653) 5 O ( 0.000000, 0.000000, 0.005716) 6 O ( 0.000000, 0.000000, -0.001319) 7 O ( 0.000000, 0.000000, -0.001290) 8 O ( 0.000000, 0.000000, 0.025868) 9 O ( 0.000000, 0.000000, -0.011075) 10 O ( 0.000000, 0.000000, 0.003047) 11 O ( 0.000000, 0.000000, 0.003232) 12 O ( 0.000000, 0.000000, -0.194650) 13 O ( 0.000000, 0.000000, -0.017105) 14 O ( 0.000000, 0.000000, -0.005986) 15 O ( 0.000000, 0.000000, 0.020958) 16 O ( 0.000000, 0.000000, -0.010617) 17 O ( 0.000000, 0.000000, -0.010636) 18 O ( 0.000000, 0.000000, 0.002812) 19 O ( 0.000000, 0.000000, -0.008942) 20 O ( 0.000000, 0.000000, -0.001307) 21 O ( 0.000000, 0.000000, -0.001283) 22 O ( 0.000000, 0.000000, 0.013969) 23 O ( 0.000000, 0.000000, -0.023171) 24 O ( 0.000000, 0.000000, 0.003015) 25 O ( 0.000000, 0.000000, 0.003198) 26 O ( 0.000000, 0.000000, -0.017234) 27 O ( 0.000000, 0.000000, -0.017121) 28 O ( 0.000000, 0.000000, -0.002238) 29 O ( 0.000000, 0.000000, 0.021550) 30 O ( 0.000000, 0.000000, -0.009480) 31 O ( 0.000000, 0.000000, -0.009509) 32 O ( 0.000000, 0.000000, 0.003401) 33 O ( 0.000000, 0.000000, 0.005717) 34 O ( 0.000000, 0.000000, -0.001020) 35 O ( 0.000000, 0.000000, -0.000987) 36 O ( 0.000000, 0.000000, 0.026346) 37 O ( 0.000000, 0.000000, -0.011075) 38 O ( 0.000000, 0.000000, 0.001282) 39 O ( 0.000000, 0.000000, 0.001436) 40 O ( 0.000000, 0.000000, -0.195448) 41 O ( 0.000000, 0.000000, 0.001282) 42 O ( 0.000000, 0.000000, 0.001106) 43 O ( 0.000000, 0.000000, 0.133027) 44 O ( 0.000000, 0.000000, 0.137015) 45 O ( 0.000000, 0.000000, 0.133180) 46 Ru ( 0.000000, 0.000000, -0.148416) 47 Ru ( 0.000000, 0.000000, 0.547434) 48 Ru ( 0.000000, 0.000000, -0.065690) 49 Ru ( 0.000000, 0.000000, 0.001296) 50 Ru ( 0.000000, 0.000000, -0.007241) 51 Ru ( 0.000000, 0.000000, -0.037065) 52 Ru ( 0.000000, 0.000000, 0.128149) 53 Ru ( 0.000000, 0.000000, -0.699067) 54 Ru ( 0.000000, 0.000000, -0.170469) 55 Ru ( 0.000000, 0.000000, 0.548728) 56 Ru ( 0.000000, 0.000000, -0.072620) 57 Ru ( 0.000000, 0.000000, 0.001517) 58 Ru ( 0.000000, 0.000000, 0.110271) 59 Ru ( 0.000000, 0.000000, -0.036981) 60 Ru ( 0.000000, 0.000000, 0.288531) 61 Ru ( 0.000000, 0.000000, -0.697873) 62 Ru ( 0.000000, 0.000000, -0.148621) 63 Ru ( 0.000000, 0.000000, 0.522996) 64 Ru ( 0.000000, 0.000000, -0.065286) 65 Ru ( 0.000000, 0.000000, 0.042024) 66 Ru ( 0.000000, 0.000000, -0.008054) 67 Ru ( 0.000000, 0.000000, 0.028125) 68 Ru ( 0.000000, 0.000000, 0.131699) 69 O ( 0.000000, 0.000000, 0.076778) 70 O ( 0.000000, 0.000000, 0.164955) 71 O ( 0.000000, 0.000000, 0.074021) 72 O ( 0.000000, 0.000000, -0.017062) 73 Ni ( 0.000000, 0.000000, 0.763527) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +402.478393 Potential: -562.595508 External: +0.000000 XC: -386.268565 Entropy (-ST): -1.688493 Local: +23.473856 -------------------------- Free energy: -524.600317 Extrapolated: -523.756070 Dipole-layer corrected work functions: 5.655555, 6.643826 eV Spin contamination: 3.214087 electrons Fermi level: -6.14969 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26274 0.25197 -6.24294 0.23919 0 341 -6.15931 0.17467 -6.10173 0.12745 0 342 -6.14398 0.16191 -6.09702 0.12376 0 343 -6.13080 0.15097 -6.04602 0.08726 1 340 -6.25767 0.24882 -6.18390 0.19490 1 341 -6.19313 0.20231 -6.14858 0.16574 1 342 -6.16850 0.18230 -6.08728 0.11628 1 343 -6.11368 0.13698 -6.03484 0.08026 No gap Forces in eV/Ang: 0 O 0.00147 0.04910 -0.36998 1 O -0.00062 -0.01237 0.44949 2 O -0.47795 -0.00592 -0.66892 3 O 0.47785 -0.00558 -0.66914 4 O -0.00456 0.00482 -0.02413 5 O 0.01332 -0.07575 0.21819 6 O -0.03368 0.00483 -0.05581 7 O 0.03620 0.00592 -0.04671 8 O 0.00082 -0.00402 -0.00676 9 O 0.00045 -0.01411 -0.01280 10 O -0.00302 0.00070 0.01693 11 O -0.00074 0.00128 0.01567 12 O 0.00086 -0.02473 -0.02762 13 O 0.01063 -0.00220 0.02541 14 O 0.00071 -0.00003 -0.36731 15 O -0.00175 -0.00027 0.41075 16 O -0.47828 0.00592 -0.66905 17 O 0.47812 0.00555 -0.66927 18 O -0.00830 -0.00045 0.01457 19 O 0.01154 -0.00124 0.20440 20 O -0.03230 -0.00748 -0.05766 21 O 0.03507 -0.00814 -0.04779 22 O 0.01043 -0.00173 0.01072 23 O 0.00185 -0.00220 -0.02450 24 O -0.00044 -0.00893 0.01338 25 O -0.00018 -0.00615 0.01333 26 O 0.01065 -0.00778 0.00845 27 O -0.00324 -0.00536 -0.00732 28 O 0.00155 -0.05120 -0.36970 29 O -0.00104 0.01392 0.44999 30 O -0.46400 -0.00007 -0.67055 31 O 0.46320 -0.00003 -0.67102 32 O -0.00582 -0.00736 -0.02515 33 O 0.01278 0.06311 0.22555 34 O -0.03481 -0.00002 -0.03033 35 O 0.03616 -0.00048 -0.02327 36 O -0.00910 0.02142 -0.01110 37 O -0.00456 0.01835 -0.01089 38 O -0.01812 0.00009 0.02198 39 O -0.00306 0.00414 -0.00439 40 O 0.00243 0.01003 -0.01906 41 O 0.00692 -0.00104 0.01287 42 O 0.00913 -0.00485 0.03150 43 O -0.00028 0.00627 1.48893 44 O 0.00009 0.00032 1.47751 45 O -0.00025 -0.00583 1.48928 46 Ru 0.00050 0.00927 1.64526 47 Ru 0.00097 0.00159 -2.42798 48 Ru 0.00287 -0.01889 0.48966 49 Ru -0.00771 0.03393 -0.32373 50 Ru -0.00242 -0.00970 -0.02819 51 Ru -0.00199 -0.01641 0.00684 52 Ru -0.00042 0.00781 0.00473 53 Ru 0.00149 0.00080 0.03498 54 Ru 0.00036 0.00008 1.66238 55 Ru 0.00113 -0.00176 -2.43008 56 Ru 0.00749 -0.00098 0.45885 57 Ru -0.00788 -0.03008 -0.32364 58 Ru -0.00166 -0.00324 0.00818 59 Ru -0.00023 0.01832 0.00800 60 Ru 0.00859 0.00153 0.02635 61 Ru 0.00993 -0.00431 0.03022 62 Ru 0.00050 -0.00935 1.64571 63 Ru 0.00152 -0.00001 -2.41435 64 Ru 0.00428 0.01127 0.48191 65 Ru -0.00848 -0.00056 -0.40449 66 Ru -0.00165 0.00511 -0.03359 67 Ru -0.00397 0.00018 -0.01404 68 Ru 0.00689 -0.00543 0.01851 69 O 0.02491 0.00179 0.02023 70 O -0.00087 0.00828 0.01809 71 O 0.02089 0.00324 0.00726 72 O -0.00615 -0.00229 0.00508 73 Ni 0.00063 -0.00852 -0.00838 Writing to Ni-A3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 9.475 9.474 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 216.362 216.362 0.6% | Hamiltonian: 9.121 0.006 0.0% | Atomic: 0.007 0.007 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.009 0.009 0.0% | Communicate: 4.313 4.313 0.0% | Hartree integrate/restrict: 0.084 0.084 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.388 0.802 0.0% | Communicate bwd 0: 0.304 0.304 0.0% | Communicate bwd 1: 0.381 0.381 0.0% | Communicate fwd 0: 0.232 0.232 0.0% | Communicate fwd 1: 0.425 0.425 0.0% | fft: 0.117 0.117 0.0% | fft2: 0.127 0.127 0.0% | XC 3D grid: 2.307 2.307 0.0% | vbar: 0.007 0.007 0.0% | LCAO initialization: 53.624 4.133 0.0% | LCAO eigensolver: 25.408 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.759 7.759 0.0% | Orbital Layouts: 17.556 17.556 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.070 0.070 0.0% | LCAO to grid: 20.424 20.424 0.1% | Set positions (LCAO WFS): 3.660 2.960 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.365 0.365 0.0% | mktci: 0.330 0.330 0.0% | Redistribute: 0.019 0.019 0.0% | SCF-cycle: 32911.747 200.608 0.6% | Davidson: 32200.627 5875.584 17.3% |------| Apply hamiltonian: 852.397 852.397 2.5% || Subspace diag: 4525.857 0.342 0.0% | calc_h_matrix: 1837.359 1192.358 3.5% || Apply hamiltonian: 645.001 645.001 1.9% || diagonalize: 328.022 328.022 1.0% | rotate_psi: 2360.134 2360.134 7.0% |--| calc. matrices: 13087.273 8996.267 26.5% |----------| Apply hamiltonian: 4091.006 4091.006 12.1% |----| diagonalize: 3131.569 3131.569 9.2% |---| rotate_psi: 4727.946 4727.946 13.9% |-----| Density: 75.115 0.019 0.0% | Atomic density matrices: 10.608 10.608 0.0% | Mix: 4.138 4.138 0.0% | Multipole moments: 0.789 0.789 0.0% | Pseudo density: 59.561 59.545 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 348.913 0.232 0.0% | Atomic: 0.318 0.313 0.0% | XC Correction: 0.005 0.005 0.0% | Calculate atomic Hamiltonians: 0.344 0.344 0.0% | Communicate: 165.747 165.747 0.5% | Hartree integrate/restrict: 3.563 3.563 0.0% | Poisson: 87.429 32.169 0.1% | Communicate bwd 0: 12.056 12.056 0.0% | Communicate bwd 1: 12.232 12.232 0.0% | Communicate fwd 0: 8.934 8.934 0.0% | Communicate fwd 1: 12.151 12.151 0.0% | fft: 4.729 4.729 0.0% | fft2: 5.158 5.158 0.0% | XC 3D grid: 90.992 90.992 0.3% | vbar: 0.287 0.287 0.0% | Orthonormalize: 86.483 0.017 0.0% | calc_s_matrix: 14.609 14.609 0.0% | inverse-cholesky: 41.403 41.403 0.1% | projections: 0.002 0.002 0.0% | rotate_psi_s: 30.452 30.452 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 696.807 696.807 2.1% || ------------------------------------------------------------------- Total: 33897.156 100.0% Memory usage: 504.50 MiB Date: Tue Jun 14 03:58:56 2022