___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Thu Jun 9 00:05:23 2022 Arch: x86_64 Pid: 38237 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2978342.916744 Spin-polarized calculation. Magnetic moment: 2.800000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 103.81 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 Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199565 0.002536 20.166075 ( 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 -0.003263 0.021301 23.386804 ( 0.0000, 0.0000, 0.0000) 9 O 3.206631 -0.007739 22.743054 ( 0.0000, 0.0000, 0.0000) 10 O 1.253642 1.558771 21.423837 ( 0.0000, 0.0000, 0.0000) 11 O 5.150604 1.557731 21.420913 ( 0.0000, 0.0000, 0.0000) 12 O 0.005879 -0.025772 25.759656 ( 0.0000, 0.0000, 0.0000) 13 O 4.413018 1.556142 24.664905 ( 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 3.199689 3.109415 20.166216 ( 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 -0.002857 3.095889 23.387686 ( 0.0000, 0.0000, 0.0000) 23 O 3.205946 3.121694 22.743763 ( 0.0000, 0.0000, 0.0000) 24 O 1.240697 4.655227 21.416386 ( 0.0000, 0.0000, 0.0000) 25 O 5.161694 4.654632 21.411377 ( 0.0000, 0.0000, 0.0000) 26 O 0.002864 3.139973 25.759737 ( 0.0000, 0.0000, 0.0000) 27 O 4.410867 4.722210 24.704398 ( 0.0000, 0.0000, 0.0000) 28 O 1.984517 4.718409 24.665883 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199280 6.218790 20.168210 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006012 6.219524 23.358694 ( 0.0000, 0.0000, 0.0000) 38 O 3.203962 6.219710 22.552907 ( 0.0000, 0.0000, 0.0000) 39 O 1.241022 7.784009 21.417294 ( 0.0000, 0.0000, 0.0000) 40 O 5.162059 7.784057 21.411819 ( 0.0000, 0.0000, 0.0000) 41 O 0.019443 6.222022 26.001533 ( 0.0000, 0.0000, 0.0000) 42 O 4.411530 7.719749 24.708208 ( 0.0000, 0.0000, 0.0000) 43 O 1.984417 7.722180 24.664936 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004177 0.008649 21.431698 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203540 1.556645 21.471407 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193834 -0.045914 24.878829 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002004 1.557314 24.684269 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004066 3.105009 21.431835 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201825 4.636041 21.447242 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193213 3.162695 24.877594 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000443 4.754669 24.735157 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002760 6.219409 21.406362 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202143 7.803398 21.447126 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000047 7.686010 24.735137 ( 0.0000, 0.0000, 0.0000) 70 O 3.175596 3.059274 26.568927 ( 0.0000, 0.0000, 0.0000) 71 O 3.172838 0.054918 26.570097 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.199424 6.220655 24.548913 ( 0.0000, 0.0000, 2.8000) 73 O 1.975847 1.559365 24.635825 ( 0.0000, 0.0000, 0.0000) 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 00:07:19 +0.44 +inf -636.269232 3 1 +0.0770 iter: 2 00:08:20 +0.66 -1.10 -1226.137712 34 1 +0.2201 iter: 3 00:09:21 -0.13 -0.81 -603.510001 37 1 +0.1162 iter: 4 00:10:22 -0.52 -1.14 -582.028150 39 1 +3.1212 iter: 5 00:11:22 -0.58 -1.25 -538.072497 36 1 +1.3966 iter: 6 00:12:22 -0.96 -1.41 -586.375634 4 1 +2.7119 iter: 7 00:13:23 -1.34 -1.22 -534.816493 3 1 +0.6487 iter: 8 00:14:23 -1.23 -1.45 -561.499440 36 1 +0.4258 iter: 9 00:15:23 -1.30 -1.29 -542.857622 2 1 +1.3757 iter: 10 00:16:25 -1.55 -1.40 -530.412917 3 1 +0.8941 iter: 11 00:17:25 -1.61 -1.53 -527.656775 35 1 +0.9192 iter: 12 00:18:25 -2.00 -1.58 -533.253086 4 1 +1.2591 iter: 13 00:19:27 -1.89 -1.51 -527.023425 3 1 +1.1448 iter: 14 00:20:28 -1.68 -1.64 -560.448095 3 1 +0.1436 iter: 15 00:21:29 -1.91 -1.33 -527.121621 3 1 +1.1560 iter: 16 00:22:29 -1.86 -1.66 -529.209054 3 1 +0.7647 iter: 17 00:23:30 -2.08 -1.69 -532.504175 37 1 +0.9167 iter: 18 00:24:31 -2.45 -1.62 -528.334579 35 1 +0.7925 iter: 19 00:25:33 -2.32 -1.75 -527.123752 4 1 +0.6491 iter: 20 00:26:35 -2.13 -1.99 -527.303175 3 1 +0.9526 iter: 21 00:27:38 -2.31 -1.95 -528.336194 3 1 +0.6792 iter: 22 00:28:41 -2.45 -1.91 -526.545546 3 1 +0.8694 iter: 23 00:29:44 -3.05 -2.08 -525.846133 3 1 +0.6612 iter: 24 00:30:46 -3.33 -2.45 -525.943702 2 1 +0.5338 iter: 25 00:31:47 -3.76 -2.38 -525.869981 3 1 +0.5812 iter: 26 00:32:50 -3.71 -2.45 -526.087439 3 1 +0.4940 iter: 27 00:33:52 -3.69 -2.33 -526.164161 3 1 +0.4589 iter: 28 00:34:54 -3.13 -2.31 -526.482583 3 1 +0.8061 iter: 29 00:35:56 -3.03 -2.11 -525.848893 3 1 +0.5616 iter: 30 00:36:58 -3.69 -2.61 -525.749779 3 1 +0.6190 iter: 31 00:38:00 -4.19 -2.92 -525.760207 3 1 +0.5716 iter: 32 00:39:01 -4.23 -2.86 -525.742111 3 1 +0.6244 iter: 33 00:40:05 -4.40 -2.87 -525.740098 3 1 +0.5891 iter: 34 00:41:07 -4.95 -3.12 -525.737957 2 1 +0.6038 iter: 35 00:42:10 -4.99 -3.09 -525.740752 3 1 +0.5979 iter: 36 00:43:12 -4.86 -3.18 -525.739466 3 1 +0.5956 iter: 37 00:44:14 -4.73 -3.24 -525.741745 3 1 +0.6240 iter: 38 00:45:16 -5.21 -3.09 -525.740582 2 1 +0.6249 iter: 39 00:46:18 -5.27 -3.23 -525.741829 3 1 +0.6171 iter: 40 00:47:20 -5.41 -3.46 -525.741557 2 1 +0.6301 iter: 41 00:48:22 -5.31 -3.38 -525.746369 2 1 +0.6273 iter: 42 00:49:24 -5.57 -3.83 -525.748491 2 1 +0.6246 iter: 43 00:50:26 -6.19 -3.65 -525.747397 2 1 +0.6344 iter: 44 00:51:29 -6.14 -3.83 -525.746718 2 1 +0.6533 iter: 45 00:52:31 -5.99 -4.01 -525.749763 2 1 +0.6654 iter: 46 00:53:33 -5.97 -3.90 -525.749604 2 1 +0.6843 iter: 47 00:54:35 -6.03 -4.09 -525.749449 2 1 +0.7052 iter: 48 00:55:37 -6.08 -4.24 -525.750657 2 1 +0.7193 iter: 49 00:56:40 -6.04 -4.09 -525.752013 2 1 +0.7442 iter: 50 00:57:41 -5.93 -4.30 -525.752058 2 1 +0.7711 iter: 51 00:58:42 -6.01 -4.41 -525.752289 1 1 +0.7942 iter: 52 00:59:42 -6.16 -4.18 -525.753010 2 1 +0.8084 iter: 53 01:00:43 -6.35 -4.27 -525.752843 2 1 +0.8061 iter: 54 01:01:42 -6.73 -4.43 -525.753344 2 1 +0.8122 iter: 55 01:02:43 -6.99 -4.44 -525.753272 2 1 +0.8115 iter: 56 01:03:44 -7.18 -4.43 -525.753627 2 1 +0.8118 iter: 57 01:04:43 -6.74 -4.45 -525.754672 2 1 +0.8315 iter: 58 01:05:43 -6.37 -4.54 -525.754753 2 1 +0.8641 iter: 59 01:06:44 -6.11 -4.01 -525.756646 2 1 +0.8903 iter: 60 01:07:45 -6.18 -4.38 -525.757190 2 1 +0.9037 iter: 61 01:08:45 -6.38 -4.53 -525.756813 2 1 +0.9012 iter: 62 01:09:44 -6.82 -4.57 -525.757106 2 1 +0.9058 iter: 63 01:10:45 -6.55 -4.40 -525.758990 2 1 +0.9270 iter: 64 01:11:46 -6.17 -4.52 -525.760840 2 1 +0.9597 iter: 65 01:12:46 -6.22 -4.46 -525.760101 2 1 +0.9598 iter: 66 01:13:46 -6.16 -4.43 -525.762461 2 1 +0.9946 iter: 67 01:14:47 -5.92 -4.48 -525.764156 2 1 +1.0288 iter: 68 01:15:48 -6.05 -4.52 -525.763027 2 1 +1.0478 iter: 69 01:16:47 -6.06 -4.02 -525.765486 2 1 +1.0632 iter: 70 01:17:50 -6.27 -4.41 -525.764052 2 1 +1.0563 iter: 71 01:18:51 -6.89 -4.30 -525.763767 1 1 +1.0531 iter: 72 01:19:50 -7.22 -4.27 -525.763500 2 1 +1.0489 iter: 73 01:20:50 -6.06 -4.30 -525.767848 2 1 +1.0949 iter: 74 01:21:51 -6.22 -4.35 -525.767990 2 1 +1.1191 iter: 75 01:22:52 -6.29 -4.33 -525.767891 2 1 +1.1285 iter: 76 01:23:51 -6.42 -4.26 -525.769362 2 1 +1.1342 iter: 77 01:24:51 -6.51 -4.25 -525.769771 2 1 +1.1536 iter: 78 01:25:52 -6.18 -4.36 -525.772550 2 1 +1.1911 iter: 79 01:26:52 -5.32 -4.31 -525.762222 2 1 +1.0888 iter: 80 01:27:51 -5.06 -4.18 -525.774831 2 1 +1.2002 iter: 81 01:28:52 -5.37 -4.18 -525.776061 2 1 +1.2529 iter: 82 01:29:52 -5.42 -4.14 -525.780623 2 1 +1.3062 iter: 83 01:30:53 -5.38 -4.30 -525.784569 2 1 +1.3600 iter: 84 01:31:51 -5.19 -4.11 -525.792032 2 1 +1.4625 iter: 85 01:32:53 -4.96 -4.14 -525.799462 2 1 +1.5502 iter: 86 01:33:53 -4.42 -4.19 -525.768068 3 1 +1.3113 iter: 87 01:34:53 -4.77 -3.89 -525.783560 2 1 +1.3707 iter: 88 01:35:52 -4.66 -4.11 -525.798646 2 1 +1.5530 iter: 89 01:36:53 -4.68 -4.27 -525.806694 2 1 +1.6360 iter: 90 01:37:54 -4.87 -4.04 -525.811082 2 1 +1.6927 iter: 91 01:38:54 -5.03 -3.99 -525.801129 2 1 +1.6238 iter: 92 01:39:53 -5.57 -3.91 -525.799763 2 1 +1.5997 iter: 93 01:40:54 -5.90 -3.92 -525.798634 2 1 +1.5803 iter: 94 01:41:54 -5.58 -3.97 -525.791174 2 1 +1.5192 iter: 95 01:42:54 -5.33 -3.86 -525.800091 2 1 +1.5842 iter: 96 01:43:53 -5.52 -3.92 -525.803847 2 1 +1.6288 iter: 97 01:44:54 -5.01 -3.95 -525.813783 2 1 +1.7476 iter: 98 01:45:55 -4.50 -3.93 -525.826743 2 1 +1.9095 iter: 99 01:46:55 -4.32 -3.98 -525.836080 2 1 +2.0418 iter: 100 01:47:51 -4.52 -3.77 -525.832066 2 1 +1.9299 iter: 101 01:48:47 -5.45 -3.68 -525.832346 2 1 +1.9109 iter: 102 01:49:43 -5.34 -3.67 -525.828113 2 1 +1.9210 iter: 103 01:50:40 -5.59 -3.60 -525.832297 2 1 +1.9690 iter: 104 01:51:36 -4.94 -3.66 -525.837237 3 1 +2.1026 iter: 105 01:52:32 -4.69 -3.37 -525.828909 3 1 +1.9771 iter: 106 01:53:28 -5.01 -3.50 -525.829332 2 1 +1.9560 iter: 107 01:54:24 -4.45 -3.53 -525.836961 2 1 +2.0785 iter: 108 01:55:21 -4.71 -3.83 -525.843203 2 1 +2.0730 iter: 109 01:56:17 -4.89 -3.52 -525.841689 2 1 +2.1019 iter: 110 01:57:13 -5.32 -3.64 -525.842994 2 1 +2.0778 iter: 111 01:58:09 -5.07 -3.58 -525.841746 2 1 +2.1463 iter: 112 01:59:05 -4.93 -3.71 -525.842394 2 1 +2.1860 iter: 113 02:00:02 -4.66 -3.68 -525.831921 3 1 +2.2880 iter: 114 02:00:58 -4.84 -3.45 -525.834927 2 1 +2.2857 iter: 115 02:01:54 -4.23 -3.59 -525.843865 3 1 +2.1683 iter: 116 02:02:50 -4.82 -3.53 -525.844084 2 1 +2.1726 iter: 117 02:03:46 -5.14 -3.59 -525.843012 3 1 +2.1710 iter: 118 02:04:42 -4.49 -3.70 -525.836359 2 1 +2.1942 iter: 119 02:05:39 -4.99 -3.64 -525.839210 2 1 +2.1895 iter: 120 02:06:35 -5.48 -3.64 -525.837677 2 1 +2.2136 iter: 121 02:07:31 -4.57 -3.68 -525.841485 2 1 +2.0598 iter: 122 02:08:27 -4.68 -3.78 -525.839885 2 1 +1.9718 iter: 123 02:09:23 -5.03 -3.94 -525.840402 2 1 +1.9809 iter: 124 02:10:20 -5.11 -3.82 -525.838621 2 1 +1.9382 iter: 125 02:11:16 -5.42 -4.00 -525.844983 3 1 +1.9301 iter: 126 02:12:12 -5.32 -3.60 -525.838026 2 1 +1.9266 iter: 127 02:13:08 -5.83 -3.95 -525.838512 2 1 +1.9240 iter: 128 02:14:04 -6.19 -4.16 -525.839577 2 1 +1.9301 iter: 129 02:15:01 -6.60 -4.33 -525.839929 2 1 +1.9333 iter: 130 02:15:57 -6.06 -4.34 -525.841098 2 1 +1.9506 iter: 131 02:16:53 -6.04 -4.16 -525.842258 2 1 +1.9559 iter: 132 02:17:49 -5.94 -4.33 -525.840708 2 1 +1.9424 iter: 133 02:18:46 -5.72 -4.24 -525.842975 2 1 +1.9584 iter: 134 02:19:42 -5.77 -4.46 -525.844147 2 1 +1.9643 iter: 135 02:20:38 -5.86 -4.46 -525.844814 2 1 +1.9709 iter: 136 02:21:34 -6.02 -4.36 -525.846297 2 1 +1.9610 iter: 137 02:22:30 -6.20 -4.12 -525.844936 2 1 +1.9556 iter: 138 02:23:26 -6.22 -4.30 -525.844183 2 1 +1.9430 iter: 139 02:24:22 -6.70 -4.35 -525.844505 2 1 +1.9440 iter: 140 02:25:18 -6.97 -4.45 -525.844727 1 1 +1.9438 iter: 141 02:26:14 -6.71 -4.44 -525.845181 2 1 +1.9349 iter: 142 02:27:10 -6.41 -4.52 -525.846245 2 1 +1.9213 iter: 143 02:28:06 -6.30 -4.38 -525.846013 2 1 +1.9162 iter: 144 02:29:03 -6.59 -4.60 -525.846129 2 1 +1.9086 iter: 145 02:29:59 -6.95 -4.61 -525.846023 2 1 +1.9110 iter: 146 02:30:55 -6.76 -4.52 -525.845792 2 1 +1.8962 iter: 147 02:31:52 -6.47 -4.52 -525.845213 2 1 +1.8764 iter: 148 02:32:48 -6.67 -4.38 -525.845999 2 1 +1.8623 iter: 149 02:33:44 -6.94 -4.51 -525.845727 2 1 +1.8575 iter: 150 02:34:40 -7.26 -4.70 -525.845674 2 1 +1.8601 iter: 151 02:35:36 -7.15 -4.56 -525.845213 2 1 +1.8604 iter: 152 02:36:33 -7.34 -4.65 -525.845120 2 1 +1.8653 iter: 153 02:37:29 -7.44 -4.66 -525.845039 2 1 +1.8692 Converged after 153 iterations. Dipole moment: (-61.398812, -49.378142, -0.345185) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.909854) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001142) 1 O ( 0.000000, 0.000000, 0.026099) 2 O ( 0.000000, 0.000000, -0.003952) 3 O ( 0.000000, 0.000000, -0.003960) 4 O ( 0.000000, 0.000000, -0.010338) 5 O ( 0.000000, 0.000000, -0.001643) 6 O ( 0.000000, 0.000000, 0.000151) 7 O ( 0.000000, 0.000000, 0.000204) 8 O ( 0.000000, 0.000000, 0.007173) 9 O ( 0.000000, 0.000000, -0.006642) 10 O ( 0.000000, 0.000000, -0.000434) 11 O ( 0.000000, 0.000000, -0.000597) 12 O ( 0.000000, 0.000000, -0.010295) 13 O ( 0.000000, 0.000000, 0.006437) 14 O ( 0.000000, 0.000000, 0.001116) 15 O ( 0.000000, 0.000000, 0.026093) 16 O ( 0.000000, 0.000000, -0.004619) 17 O ( 0.000000, 0.000000, -0.004640) 18 O ( 0.000000, 0.000000, -0.010374) 19 O ( 0.000000, 0.000000, -0.001630) 20 O ( 0.000000, 0.000000, -0.000236) 21 O ( 0.000000, 0.000000, -0.000210) 22 O ( 0.000000, 0.000000, 0.007063) 23 O ( 0.000000, 0.000000, -0.006647) 24 O ( 0.000000, 0.000000, 0.000615) 25 O ( 0.000000, 0.000000, 0.000574) 26 O ( 0.000000, 0.000000, -0.009612) 27 O ( 0.000000, 0.000000, 0.015301) 28 O ( 0.000000, 0.000000, 0.014437) 29 O ( 0.000000, 0.000000, 0.000800) 30 O ( 0.000000, 0.000000, 0.026242) 31 O ( 0.000000, 0.000000, -0.004613) 32 O ( 0.000000, 0.000000, -0.004637) 33 O ( 0.000000, 0.000000, -0.009022) 34 O ( 0.000000, 0.000000, 0.000554) 35 O ( 0.000000, 0.000000, -0.000241) 36 O ( 0.000000, 0.000000, -0.000202) 37 O ( 0.000000, 0.000000, -0.019087) 38 O ( 0.000000, 0.000000, 0.041333) 39 O ( 0.000000, 0.000000, 0.000636) 40 O ( 0.000000, 0.000000, 0.000589) 41 O ( 0.000000, 0.000000, -0.091687) 42 O ( 0.000000, 0.000000, 0.015245) 43 O ( 0.000000, 0.000000, 0.014185) 44 O ( 0.000000, 0.000000, 0.134519) 45 O ( 0.000000, 0.000000, 0.134503) 46 O ( 0.000000, 0.000000, 0.143928) 47 Ru ( 0.000000, 0.000000, -0.061146) 48 Ru ( 0.000000, 0.000000, 0.488030) 49 Ru ( 0.000000, 0.000000, -0.046497) 50 Ru ( 0.000000, 0.000000, 0.030463) 51 Ru ( 0.000000, 0.000000, -0.015501) 52 Ru ( 0.000000, 0.000000, -0.082616) 53 Ru ( 0.000000, 0.000000, -0.026336) 54 Ru ( 0.000000, 0.000000, 0.274111) 55 Ru ( 0.000000, 0.000000, -0.061198) 56 Ru ( 0.000000, 0.000000, 0.580221) 57 Ru ( 0.000000, 0.000000, -0.046665) 58 Ru ( 0.000000, 0.000000, 0.006643) 59 Ru ( 0.000000, 0.000000, -0.015480) 60 Ru ( 0.000000, 0.000000, -0.111498) 61 Ru ( 0.000000, 0.000000, -0.026223) 62 Ru ( 0.000000, 0.000000, -0.327875) 63 Ru ( 0.000000, 0.000000, -0.088403) 64 Ru ( 0.000000, 0.000000, 0.580391) 65 Ru ( 0.000000, 0.000000, -0.047358) 66 Ru ( 0.000000, 0.000000, 0.006665) 67 Ru ( 0.000000, 0.000000, 0.085313) 68 Ru ( 0.000000, 0.000000, -0.110866) 69 Ru ( 0.000000, 0.000000, -0.333611) 70 O ( 0.000000, 0.000000, -0.029315) 71 O ( 0.000000, 0.000000, -0.029508) 72 Ni ( 0.000000, 0.000000, 0.778132) 73 O ( 0.000000, 0.000000, 0.006403) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +381.241100 Potential: -545.890135 External: +0.000000 XC: -384.080977 Entropy (-ST): -1.620530 Local: +23.695239 -------------------------- Free energy: -526.655304 Extrapolated: -525.845039 Dipole-layer corrected work functions: 5.648730, 6.695992 eV Spin contamination: 1.963974 electrons Fermi level: -6.17236 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29530 0.25791 -6.17195 0.16632 0 341 -6.21167 0.19901 -6.10807 0.11487 0 342 -6.19980 0.18939 -6.10709 0.11413 0 343 -6.12043 0.12434 -6.04411 0.07237 1 340 -6.29988 0.26054 -6.20995 0.19762 1 341 -6.26753 0.24048 -6.17023 0.16489 1 342 -6.20875 0.19666 -6.10866 0.11531 1 343 -6.19140 0.18249 -6.04686 0.07395 No gap Forces in eV/Ang: 0 O 0.00034 -0.01756 -0.31944 1 O -0.00029 -0.00890 0.43914 2 O -0.46400 0.00004 -0.66817 3 O 0.46336 0.00004 -0.66836 4 O 0.00187 0.02451 -0.00860 5 O 0.01681 0.07324 0.40364 6 O -0.00547 0.00142 -0.06465 7 O 0.00605 0.00150 -0.05915 8 O -0.00094 -0.00065 -0.00252 9 O -0.01502 0.02432 -0.00593 10 O -0.00682 0.00200 0.00438 11 O -0.00705 0.00378 -0.00159 12 O -0.02533 -0.03278 0.00043 13 O 0.04168 0.00134 -0.01566 14 O 0.00038 0.02046 -0.31945 15 O -0.00042 0.00729 0.43921 16 O -0.47967 -0.00190 -0.66758 17 O 0.47917 -0.00162 -0.66782 18 O 0.00140 -0.02620 -0.01469 19 O 0.01507 -0.05750 0.40020 20 O -0.04917 0.00484 -0.04999 21 O 0.04999 0.00374 -0.04417 22 O -0.01003 0.01681 -0.00919 23 O -0.01041 -0.01839 -0.01133 24 O 0.00609 -0.00532 -0.00565 25 O -0.00767 0.00709 -0.00361 26 O -0.00346 0.02453 -0.00685 27 O 0.11156 -0.14754 0.01589 28 O -0.10286 -0.14129 0.06761 29 O 0.00073 0.00082 -0.33548 30 O -0.00057 -0.00035 0.45209 31 O -0.47968 0.00194 -0.66752 32 O 0.47912 0.00166 -0.66777 33 O 0.00299 0.00264 0.00863 34 O 0.01562 0.00739 0.30152 35 O -0.04939 -0.00242 -0.04927 36 O 0.05019 -0.00155 -0.04374 37 O 0.01881 0.00026 0.01468 38 O -0.01625 -0.00316 0.17041 39 O 0.00340 0.00093 -0.00526 40 O -0.00931 -0.00848 -0.00127 41 O 0.00475 -0.00259 0.05167 42 O 0.11813 0.15449 0.00231 43 O -0.09913 0.15376 0.06390 44 O -0.00017 -0.01289 1.51921 45 O -0.00019 0.01240 1.51919 46 O -0.00005 -0.00031 1.51899 47 Ru 0.00044 -0.00382 1.64106 48 Ru 0.00113 0.00005 -2.44079 49 Ru 0.00080 0.03313 0.30780 50 Ru -0.00578 -0.00206 -0.31301 51 Ru -0.00550 0.00569 -0.00813 52 Ru -0.01572 -0.00002 0.01995 53 Ru 0.01115 -0.04433 0.05216 54 Ru 0.00249 -0.00013 -0.03756 55 Ru 0.00040 0.00392 1.64130 56 Ru 0.00110 0.00430 -2.47204 57 Ru 0.00144 -0.02588 0.31058 58 Ru -0.00533 -0.05346 -0.35364 59 Ru -0.00679 -0.00124 -0.00780 60 Ru -0.00366 0.00419 -0.07765 61 Ru 0.01628 0.03793 0.05972 62 Ru -0.00462 -0.20148 0.02120 63 Ru 0.00033 -0.00005 1.64248 64 Ru 0.00109 -0.00387 -2.47202 65 Ru 0.00207 0.00189 0.38034 66 Ru -0.00566 0.04966 -0.35369 67 Ru 0.00224 -0.00008 -0.00140 68 Ru -0.00831 -0.01115 -0.07359 69 Ru 0.00107 0.19876 0.02442 70 O 0.01975 0.02104 -0.01855 71 O 0.00316 0.00284 -0.01548 72 Ni -0.00866 0.00498 -0.19074 73 O -0.02817 0.00300 -0.00198 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199592 0.002886 20.165952 ( 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 -0.003276 0.021292 23.386768 ( 0.0000, 0.0000, 0.0000) 9 O 3.206416 -0.007392 22.742969 ( 0.0000, 0.0000, 0.0000) 10 O 1.253544 1.558799 21.423899 ( 0.0000, 0.0000, 0.0000) 11 O 5.150503 1.557785 21.420890 ( 0.0000, 0.0000, 0.0000) 12 O 0.005517 -0.026241 25.759663 ( 0.0000, 0.0000, 0.0000) 13 O 4.413614 1.556161 24.664681 ( 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 3.199709 3.109041 20.166006 ( 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 -0.003000 3.096130 23.387555 ( 0.0000, 0.0000, 0.0000) 23 O 3.205797 3.121431 22.743601 ( 0.0000, 0.0000, 0.0000) 24 O 1.240784 4.655151 21.416306 ( 0.0000, 0.0000, 0.0000) 25 O 5.161585 4.654733 21.411326 ( 0.0000, 0.0000, 0.0000) 26 O 0.002814 3.140323 25.759639 ( 0.0000, 0.0000, 0.0000) 27 O 4.412461 4.720103 24.704625 ( 0.0000, 0.0000, 0.0000) 28 O 1.983048 4.716391 24.666849 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199323 6.218828 20.168334 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005743 6.219528 23.358904 ( 0.0000, 0.0000, 0.0000) 38 O 3.203730 6.219665 22.555341 ( 0.0000, 0.0000, 0.0000) 39 O 1.241071 7.784022 21.417219 ( 0.0000, 0.0000, 0.0000) 40 O 5.161926 7.783936 21.411801 ( 0.0000, 0.0000, 0.0000) 41 O 0.019511 6.221985 26.002271 ( 0.0000, 0.0000, 0.0000) 42 O 4.413217 7.721956 24.708241 ( 0.0000, 0.0000, 0.0000) 43 O 1.983001 7.724377 24.665849 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.004099 0.008730 21.431582 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203315 1.556645 21.471692 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193993 -0.046547 24.879574 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001968 1.557312 24.683733 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003969 3.104992 21.431724 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201773 4.636101 21.446133 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193445 3.163237 24.878447 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000509 4.751791 24.735460 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002792 6.219408 21.406342 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202024 7.803238 21.446075 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000032 7.688849 24.735486 ( 0.0000, 0.0000, 0.0000) 70 O 3.175878 3.059575 26.568662 ( 0.0000, 0.0000, 0.0000) 71 O 3.172883 0.054959 26.569876 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.199300 6.220726 24.546189 ( 0.0000, 0.0000, 2.8000) 73 O 1.975444 1.559408 24.635796 ( 0.0000, 0.0000, 0.0000) 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 02:39:41 -3.50 +inf -526.071737 3 1 +1.4844 iter: 2 02:40:38 -2.29 -2.48 -548.760312 3 1 +0.8774 iter: 3 02:41:34 -2.39 -1.43 -525.796021 3 1 +1.5147 iter: 4 02:42:30 -3.12 -2.88 -525.862100 3 1 +1.7023 iter: 5 02:43:26 -3.61 -3.05 -525.860251 3 1 +1.7352 iter: 6 02:44:22 -4.11 -3.22 -525.848867 2 1 +1.8161 iter: 7 02:45:18 -4.50 -3.47 -525.847570 2 1 +1.8305 iter: 8 02:46:15 -4.92 -3.45 -525.847750 2 1 +1.8344 iter: 9 02:47:11 -5.30 -3.50 -525.847870 2 1 +1.8227 iter: 10 02:48:07 -5.44 -3.63 -525.850547 2 1 +1.7918 iter: 11 02:49:03 -5.91 -3.89 -525.849934 2 1 +1.7758 iter: 12 02:49:59 -6.22 -3.86 -525.847949 2 1 +1.7924 iter: 13 02:50:55 -6.36 -3.89 -525.849236 2 1 +1.7821 iter: 14 02:51:52 -6.13 -4.22 -525.850507 2 1 +1.7618 iter: 15 02:52:48 -6.22 -3.91 -525.849713 2 1 +1.7554 iter: 16 02:53:44 -6.47 -4.16 -525.849593 2 1 +1.7521 iter: 17 02:54:40 -6.74 -4.38 -525.849469 2 1 +1.7495 iter: 18 02:55:36 -6.96 -4.61 -525.849459 2 1 +1.7480 iter: 19 02:56:32 -7.29 -4.57 -525.849887 2 1 +1.7438 iter: 20 02:57:28 -7.41 -4.56 -525.849744 2 1 +1.7418 Converged after 20 iterations. Dipole moment: (-61.382528, -49.357618, -0.343697) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.759419) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000274) 1 O ( 0.000000, 0.000000, 0.024713) 2 O ( 0.000000, 0.000000, -0.006393) 3 O ( 0.000000, 0.000000, -0.006405) 4 O ( 0.000000, 0.000000, -0.010259) 5 O ( 0.000000, 0.000000, -0.000994) 6 O ( 0.000000, 0.000000, -0.000220) 7 O ( 0.000000, 0.000000, -0.000164) 8 O ( 0.000000, 0.000000, 0.007018) 9 O ( 0.000000, 0.000000, -0.006308) 10 O ( 0.000000, 0.000000, -0.000598) 11 O ( 0.000000, 0.000000, -0.000762) 12 O ( 0.000000, 0.000000, -0.010943) 13 O ( 0.000000, 0.000000, 0.007033) 14 O ( 0.000000, 0.000000, 0.000244) 15 O ( 0.000000, 0.000000, 0.024709) 16 O ( 0.000000, 0.000000, -0.006991) 17 O ( 0.000000, 0.000000, -0.007013) 18 O ( 0.000000, 0.000000, -0.010300) 19 O ( 0.000000, 0.000000, -0.000979) 20 O ( 0.000000, 0.000000, -0.000525) 21 O ( 0.000000, 0.000000, -0.000496) 22 O ( 0.000000, 0.000000, 0.006890) 23 O ( 0.000000, 0.000000, -0.006319) 24 O ( 0.000000, 0.000000, 0.000490) 25 O ( 0.000000, 0.000000, 0.000457) 26 O ( 0.000000, 0.000000, -0.010100) 27 O ( 0.000000, 0.000000, 0.015365) 28 O ( 0.000000, 0.000000, 0.014545) 29 O ( 0.000000, 0.000000, -0.000415) 30 O ( 0.000000, 0.000000, 0.024436) 31 O ( 0.000000, 0.000000, -0.006983) 32 O ( 0.000000, 0.000000, -0.007010) 33 O ( 0.000000, 0.000000, -0.009114) 34 O ( 0.000000, 0.000000, 0.001243) 35 O ( 0.000000, 0.000000, -0.000530) 36 O ( 0.000000, 0.000000, -0.000488) 37 O ( 0.000000, 0.000000, -0.020684) 38 O ( 0.000000, 0.000000, 0.041417) 39 O ( 0.000000, 0.000000, 0.000514) 40 O ( 0.000000, 0.000000, 0.000475) 41 O ( 0.000000, 0.000000, -0.096529) 42 O ( 0.000000, 0.000000, 0.015299) 43 O ( 0.000000, 0.000000, 0.014270) 44 O ( 0.000000, 0.000000, 0.133837) 45 O ( 0.000000, 0.000000, 0.133839) 46 O ( 0.000000, 0.000000, 0.137771) 47 Ru ( 0.000000, 0.000000, -0.096446) 48 Ru ( 0.000000, 0.000000, 0.520096) 49 Ru ( 0.000000, 0.000000, -0.056877) 50 Ru ( 0.000000, 0.000000, 0.037691) 51 Ru ( 0.000000, 0.000000, -0.023960) 52 Ru ( 0.000000, 0.000000, -0.070844) 53 Ru ( 0.000000, 0.000000, -0.027095) 54 Ru ( 0.000000, 0.000000, 0.301136) 55 Ru ( 0.000000, 0.000000, -0.096525) 56 Ru ( 0.000000, 0.000000, 0.560846) 57 Ru ( 0.000000, 0.000000, -0.057063) 58 Ru ( 0.000000, 0.000000, 0.011139) 59 Ru ( 0.000000, 0.000000, -0.023936) 60 Ru ( 0.000000, 0.000000, -0.110194) 61 Ru ( 0.000000, 0.000000, -0.026951) 62 Ru ( 0.000000, 0.000000, -0.354151) 63 Ru ( 0.000000, 0.000000, -0.119866) 64 Ru ( 0.000000, 0.000000, 0.560843) 65 Ru ( 0.000000, 0.000000, -0.054722) 66 Ru ( 0.000000, 0.000000, 0.011171) 67 Ru ( 0.000000, 0.000000, 0.091317) 68 Ru ( 0.000000, 0.000000, -0.109556) 69 Ru ( 0.000000, 0.000000, -0.360673) 70 O ( 0.000000, 0.000000, -0.029799) 71 O ( 0.000000, 0.000000, -0.030026) 72 Ni ( 0.000000, 0.000000, 0.788406) 73 O ( 0.000000, 0.000000, 0.007032) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +381.488120 Potential: -546.074609 External: +0.000000 XC: -384.139244 Entropy (-ST): -1.622115 Local: +23.687047 -------------------------- Free energy: -526.660801 Extrapolated: -525.849744 Dipole-layer corrected work functions: 5.649930, 6.692678 eV Spin contamination: 2.167602 electrons Fermi level: -6.17130 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28986 0.25532 -6.17041 0.16593 0 341 -6.20473 0.19426 -6.11223 0.11882 0 342 -6.19883 0.18946 -6.10686 0.11474 0 343 -6.11940 0.12436 -6.04691 0.07458 1 340 -6.29393 0.25772 -6.21286 0.20081 1 341 -6.26348 0.23847 -6.17434 0.16919 1 342 -6.20266 0.19258 -6.10978 0.11696 1 343 -6.18887 0.18127 -6.04929 0.07597 No gap Forces in eV/Ang: 0 O 0.00034 -0.01734 -0.32029 1 O -0.00034 -0.01056 0.44472 2 O -0.46679 0.00005 -0.66650 3 O 0.46615 0.00005 -0.66670 4 O 0.00105 0.02001 -0.00737 5 O 0.01658 0.07350 0.40518 6 O -0.00491 0.00135 -0.06433 7 O 0.00552 0.00143 -0.05870 8 O -0.00023 0.00326 -0.00570 9 O -0.01453 0.02213 -0.01361 10 O -0.00782 0.00212 0.00447 11 O -0.00718 0.00356 -0.00025 12 O -0.02251 -0.00659 0.01202 13 O 0.02790 0.00180 -0.01023 14 O 0.00038 0.02026 -0.32028 15 O -0.00045 0.00899 0.44478 16 O -0.47375 -0.00266 -0.66601 17 O 0.47326 -0.00240 -0.66625 18 O 0.00074 -0.02164 -0.01314 19 O 0.01493 -0.05764 0.40150 20 O -0.04948 0.00484 -0.04866 21 O 0.05027 0.00381 -0.04279 22 O -0.00841 0.01218 -0.01022 23 O -0.00983 -0.01656 -0.01842 24 O 0.00569 -0.00352 -0.00871 25 O -0.00792 0.00749 -0.00650 26 O -0.00282 -0.00194 0.00506 27 O 0.08815 -0.14293 0.01450 28 O -0.07412 -0.13328 0.06505 29 O 0.00071 0.00084 -0.33595 30 O -0.00061 -0.00035 0.44444 31 O -0.47372 0.00270 -0.66596 32 O 0.47318 0.00244 -0.66621 33 O 0.00263 0.00220 0.01215 34 O 0.01568 0.00734 0.30101 35 O -0.04971 -0.00236 -0.04801 36 O 0.05048 -0.00154 -0.04240 37 O 0.01713 0.00000 0.02891 38 O -0.01285 -0.00416 0.11967 39 O 0.00329 0.00001 -0.00824 40 O -0.00946 -0.00795 -0.00394 41 O 0.00231 -0.00142 0.00601 42 O 0.08741 0.15117 -0.00197 43 O -0.06998 0.14938 0.06152 44 O -0.00016 -0.00315 1.51201 45 O -0.00019 0.00266 1.51199 46 O -0.00003 -0.00033 1.51564 47 Ru 0.00043 -0.00351 1.64195 48 Ru 0.00113 0.00004 -2.45065 49 Ru 0.00105 0.03571 0.30459 50 Ru -0.00577 -0.00207 -0.31221 51 Ru -0.00628 0.00001 -0.00966 52 Ru -0.01268 0.00007 0.01943 53 Ru 0.01011 -0.01121 0.01548 54 Ru 0.00324 -0.00019 -0.02288 55 Ru 0.00040 0.00361 1.64218 56 Ru 0.00108 0.00872 -2.46245 57 Ru 0.00160 -0.02855 0.30655 58 Ru -0.00527 -0.05210 -0.35301 59 Ru -0.00686 0.00324 -0.01017 60 Ru -0.00320 0.00834 -0.04037 61 Ru 0.01224 0.00847 0.01657 62 Ru -0.00128 -0.11245 0.01875 63 Ru 0.00031 -0.00005 1.64235 64 Ru 0.00107 -0.00830 -2.46233 65 Ru 0.00226 0.00205 0.37378 66 Ru -0.00557 0.04827 -0.35296 67 Ru 0.00153 -0.00015 0.01045 68 Ru -0.00664 -0.01316 -0.03717 69 Ru 0.00246 0.11278 0.02142 70 O 0.02065 0.01564 0.02137 71 O 0.00373 0.00908 0.01864 72 Ni -0.00516 0.00410 -0.16870 73 O -0.01838 0.00325 0.00210 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199672 0.004294 20.165439 ( 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 -0.003300 0.021469 23.386417 ( 0.0000, 0.0000, 0.0000) 9 O 3.205425 -0.005866 22.742132 ( 0.0000, 0.0000, 0.0000) 10 O 1.253025 1.558941 21.424202 ( 0.0000, 0.0000, 0.0000) 11 O 5.150017 1.558029 21.420858 ( 0.0000, 0.0000, 0.0000) 12 O 0.003959 -0.026981 25.760348 ( 0.0000, 0.0000, 0.0000) 13 O 4.415660 1.556278 24.663926 ( 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 3.199767 3.107522 20.165098 ( 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 -0.003589 3.097007 23.386873 ( 0.0000, 0.0000, 0.0000) 23 O 3.205124 3.120288 22.742432 ( 0.0000, 0.0000, 0.0000) 24 O 1.241174 4.654892 21.415749 ( 0.0000, 0.0000, 0.0000) 25 O 5.161050 4.655237 21.410917 ( 0.0000, 0.0000, 0.0000) 26 O 0.002616 3.140488 25.759848 ( 0.0000, 0.0000, 0.0000) 27 O 4.418702 4.710356 24.705624 ( 0.0000, 0.0000, 0.0000) 28 O 1.977698 4.707261 24.671290 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199505 6.218982 20.169118 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004562 6.219531 23.360705 ( 0.0000, 0.0000, 0.0000) 38 O 3.202820 6.219394 22.564027 ( 0.0000, 0.0000, 0.0000) 39 O 1.241295 7.784033 21.416694 ( 0.0000, 0.0000, 0.0000) 40 O 5.161286 7.783390 21.411564 ( 0.0000, 0.0000, 0.0000) 41 O 0.019694 6.221875 26.003191 ( 0.0000, 0.0000, 0.0000) 42 O 4.419490 7.732246 24.708155 ( 0.0000, 0.0000, 0.0000) 43 O 1.977928 7.734558 24.670048 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003682 0.008795 21.430944 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202421 1.556648 21.473016 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194690 -0.047678 24.881036 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001757 1.557300 24.682016 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003505 3.105161 21.431061 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201551 4.636620 21.442976 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194320 3.164142 24.880054 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000633 4.743166 24.736759 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002904 6.219398 21.406918 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201555 7.802368 21.443145 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.000120 7.697463 24.736972 ( 0.0000, 0.0000, 0.0000) 70 O 3.177268 3.060696 26.569664 ( 0.0000, 0.0000, 0.0000) 71 O 3.173129 0.055504 26.570758 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.198911 6.221014 24.534500 ( 0.0000, 0.0000, 2.8000) 73 O 1.974088 1.559626 24.635893 ( 0.0000, 0.0000, 0.0000) 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 02:59:40 -2.50 +inf -525.985782 3 1 +1.5868 iter: 2 03:00:36 -2.49 -2.61 -535.924881 3 1 +1.9282 iter: 3 03:01:32 -2.59 -1.57 -525.870041 3 1 +1.5881 iter: 4 03:02:28 -3.29 -2.74 -525.869993 3 1 +1.7112 iter: 5 03:03:24 -3.83 -3.05 -525.865458 3 1 +1.6897 iter: 6 03:04:21 -4.23 -3.19 -525.854305 2 1 +1.7609 iter: 7 03:05:17 -4.55 -3.19 -525.852472 2 1 +1.7517 iter: 8 03:06:13 -4.97 -3.36 -525.855606 2 1 +1.7298 iter: 9 03:07:09 -4.99 -3.59 -525.862205 2 1 +1.6740 iter: 10 03:08:05 -5.40 -3.32 -525.857343 3 1 +1.6741 iter: 11 03:09:02 -5.18 -3.50 -525.857147 3 1 +1.7660 iter: 12 03:09:58 -4.89 -3.16 -525.859170 3 1 +1.6924 iter: 13 03:10:54 -5.22 -3.63 -525.857179 2 1 +1.6749 iter: 14 03:11:51 -5.54 -3.89 -525.856368 2 1 +1.6760 iter: 15 03:12:47 -6.24 -4.12 -525.857030 2 1 +1.6730 iter: 16 03:13:43 -6.48 -4.14 -525.856589 2 1 +1.6719 iter: 17 03:14:39 -6.49 -4.24 -525.856798 2 1 +1.6713 iter: 18 03:15:35 -6.52 -4.17 -525.858372 2 1 +1.6557 iter: 19 03:16:32 -6.53 -3.97 -525.857778 2 1 +1.6552 iter: 20 03:17:28 -6.50 -4.41 -525.857780 2 1 +1.6543 iter: 21 03:18:24 -6.53 -4.41 -525.858484 2 1 +1.6469 iter: 22 03:19:20 -6.51 -4.52 -525.858848 2 1 +1.6367 iter: 23 03:20:16 -6.77 -4.52 -525.859001 2 1 +1.6330 iter: 24 03:21:12 -6.95 -4.64 -525.859343 2 1 +1.6277 iter: 25 03:22:09 -7.03 -4.64 -525.859347 2 1 +1.6243 iter: 26 03:23:05 -6.85 -4.62 -525.859999 1 1 +1.6148 iter: 27 03:24:01 -6.73 -4.64 -525.860069 2 1 +1.6084 iter: 28 03:24:58 -6.76 -4.83 -525.860383 2 1 +1.6018 iter: 29 03:25:54 -6.87 -4.85 -525.860577 2 1 +1.5957 iter: 30 03:26:50 -7.08 -4.85 -525.860678 2 1 +1.5919 iter: 31 03:27:46 -7.45 -4.79 -525.860701 1 1 +1.5904 Converged after 31 iterations. Dipole moment: (-61.315879, -49.497980, -0.342500) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.603600) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000496) 1 O ( 0.000000, 0.000000, 0.024876) 2 O ( 0.000000, 0.000000, -0.008904) 3 O ( 0.000000, 0.000000, -0.008919) 4 O ( 0.000000, 0.000000, -0.010948) 5 O ( 0.000000, 0.000000, -0.000488) 6 O ( 0.000000, 0.000000, -0.000431) 7 O ( 0.000000, 0.000000, -0.000378) 8 O ( 0.000000, 0.000000, 0.007234) 9 O ( 0.000000, 0.000000, -0.006302) 10 O ( 0.000000, 0.000000, -0.000834) 11 O ( 0.000000, 0.000000, -0.001014) 12 O ( 0.000000, 0.000000, -0.016678) 13 O ( 0.000000, 0.000000, 0.008519) 14 O ( 0.000000, 0.000000, -0.000541) 15 O ( 0.000000, 0.000000, 0.024881) 16 O ( 0.000000, 0.000000, -0.009276) 17 O ( 0.000000, 0.000000, -0.009299) 18 O ( 0.000000, 0.000000, -0.011008) 19 O ( 0.000000, 0.000000, -0.000477) 20 O ( 0.000000, 0.000000, -0.000724) 21 O ( 0.000000, 0.000000, -0.000693) 22 O ( 0.000000, 0.000000, 0.007029) 23 O ( 0.000000, 0.000000, -0.006306) 24 O ( 0.000000, 0.000000, 0.000391) 25 O ( 0.000000, 0.000000, 0.000374) 26 O ( 0.000000, 0.000000, -0.014967) 27 O ( 0.000000, 0.000000, 0.017657) 28 O ( 0.000000, 0.000000, 0.017108) 29 O ( 0.000000, 0.000000, -0.001274) 30 O ( 0.000000, 0.000000, 0.024079) 31 O ( 0.000000, 0.000000, -0.009266) 32 O ( 0.000000, 0.000000, -0.009294) 33 O ( 0.000000, 0.000000, -0.009787) 34 O ( 0.000000, 0.000000, 0.001998) 35 O ( 0.000000, 0.000000, -0.000725) 36 O ( 0.000000, 0.000000, -0.000684) 37 O ( 0.000000, 0.000000, -0.023743) 38 O ( 0.000000, 0.000000, 0.043914) 39 O ( 0.000000, 0.000000, 0.000427) 40 O ( 0.000000, 0.000000, 0.000403) 41 O ( 0.000000, 0.000000, -0.116336) 42 O ( 0.000000, 0.000000, 0.017537) 43 O ( 0.000000, 0.000000, 0.016725) 44 O ( 0.000000, 0.000000, 0.137127) 45 O ( 0.000000, 0.000000, 0.137140) 46 O ( 0.000000, 0.000000, 0.138045) 47 Ru ( 0.000000, 0.000000, -0.134204) 48 Ru ( 0.000000, 0.000000, 0.554518) 49 Ru ( 0.000000, 0.000000, -0.065439) 50 Ru ( 0.000000, 0.000000, 0.046818) 51 Ru ( 0.000000, 0.000000, -0.034973) 52 Ru ( 0.000000, 0.000000, -0.063778) 53 Ru ( 0.000000, 0.000000, -0.031063) 54 Ru ( 0.000000, 0.000000, 0.361534) 55 Ru ( 0.000000, 0.000000, -0.134374) 56 Ru ( 0.000000, 0.000000, 0.561296) 57 Ru ( 0.000000, 0.000000, -0.065609) 58 Ru ( 0.000000, 0.000000, 0.014456) 59 Ru ( 0.000000, 0.000000, -0.034690) 60 Ru ( 0.000000, 0.000000, -0.117057) 61 Ru ( 0.000000, 0.000000, -0.030982) 62 Ru ( 0.000000, 0.000000, -0.432278) 63 Ru ( 0.000000, 0.000000, -0.145844) 64 Ru ( 0.000000, 0.000000, 0.561067) 65 Ru ( 0.000000, 0.000000, -0.058182) 66 Ru ( 0.000000, 0.000000, 0.014596) 67 Ru ( 0.000000, 0.000000, 0.106962) 68 Ru ( 0.000000, 0.000000, -0.116218) 69 Ru ( 0.000000, 0.000000, -0.442229) 70 O ( 0.000000, 0.000000, -0.033644) 71 O ( 0.000000, 0.000000, -0.033844) 72 Ni ( 0.000000, 0.000000, 0.886118) 73 O ( 0.000000, 0.000000, 0.008638) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +382.886533 Potential: -547.190840 External: +0.000000 XC: -384.425557 Entropy (-ST): -1.622219 Local: +23.680273 -------------------------- Free energy: -526.671810 Extrapolated: -525.860701 Dipole-layer corrected work functions: 5.649587, 6.688704 eV Spin contamination: 2.586079 electrons Fermi level: -6.16915 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28337 0.25270 -6.16952 0.16698 0 341 -6.19886 0.19124 -6.11541 0.12293 0 342 -6.18357 0.17867 -6.10875 0.11782 0 343 -6.11874 0.12553 -6.04360 0.07392 1 340 -6.27142 0.24517 -6.22250 0.21010 1 341 -6.25700 0.23551 -6.17725 0.17342 1 342 -6.20873 0.19923 -6.10931 0.11824 1 343 -6.18330 0.17844 -6.04569 0.07513 No gap Forces in eV/Ang: 0 O 0.00038 -0.01635 -0.32039 1 O -0.00048 -0.01307 0.44530 2 O -0.46838 0.00005 -0.66560 3 O 0.46775 0.00005 -0.66582 4 O -0.00210 0.00329 0.00379 5 O 0.01531 0.07451 0.40652 6 O -0.00411 0.00103 -0.06696 7 O 0.00489 0.00116 -0.06106 8 O 0.00244 0.01484 -0.02386 9 O -0.00817 0.00760 -0.03222 10 O -0.01281 0.00223 0.00042 11 O -0.00337 0.00204 0.00147 12 O -0.00685 0.07679 0.03912 13 O -0.01608 0.00236 0.00788 14 O 0.00040 0.01929 -0.32029 15 O -0.00055 0.01159 0.44517 16 O -0.47100 -0.00339 -0.66562 17 O 0.47056 -0.00316 -0.66585 18 O -0.00219 -0.00358 0.00113 19 O 0.01410 -0.05826 0.40183 20 O -0.04984 0.00469 -0.04756 21 O 0.05051 0.00396 -0.04169 22 O -0.00047 -0.00631 -0.01927 23 O -0.00431 -0.00485 -0.03068 24 O 0.00106 0.00450 -0.01047 25 O -0.00624 0.00778 -0.00798 26 O -0.00057 -0.07741 0.03571 27 O -0.02323 -0.06928 -0.01349 28 O 0.02938 -0.07915 0.05713 29 O 0.00065 0.00091 -0.33608 30 O -0.00082 -0.00039 0.43512 31 O -0.47094 0.00342 -0.66556 32 O 0.47046 0.00319 -0.66581 33 O 0.00141 0.00020 0.00841 34 O 0.01573 0.00725 0.30375 35 O -0.05010 -0.00195 -0.04715 36 O 0.05076 -0.00144 -0.04146 37 O 0.00542 0.00002 0.05049 38 O 0.01790 -0.00184 -0.08144 39 O 0.00058 -0.00406 -0.01031 40 O -0.00725 -0.00486 -0.00541 41 O -0.00460 0.00223 -0.12512 42 O -0.05252 0.06450 -0.02328 43 O 0.01179 0.06945 0.04840 44 O -0.00012 0.00178 1.50966 45 O -0.00016 -0.00234 1.50960 46 O -0.00006 -0.00030 1.51944 47 Ru 0.00037 -0.00418 1.63936 48 Ru 0.00108 0.00009 -2.45919 49 Ru 0.00193 0.04242 0.30524 50 Ru -0.00565 -0.00215 -0.31235 51 Ru -0.00755 -0.01161 -0.01658 52 Ru -0.00561 0.00022 0.00016 53 Ru 0.00562 0.08714 0.01458 54 Ru 0.00219 0.00043 0.00789 55 Ru 0.00037 0.00426 1.63956 56 Ru 0.00104 0.00852 -2.45633 57 Ru 0.00218 -0.03563 0.30422 58 Ru -0.00506 -0.04724 -0.35294 59 Ru -0.00679 0.01262 -0.01885 60 Ru -0.00246 -0.00029 0.03821 61 Ru 0.00181 -0.07646 0.01278 62 Ru 0.01047 0.03332 0.01824 63 Ru 0.00026 -0.00006 1.64013 64 Ru 0.00099 -0.00818 -2.45601 65 Ru 0.00307 0.00278 0.36711 66 Ru -0.00517 0.04326 -0.35255 67 Ru -0.00087 0.00007 0.03516 68 Ru -0.00271 0.00021 0.03997 69 Ru 0.00729 -0.02305 0.01950 70 O 0.01995 0.00281 0.04426 71 O 0.00589 0.01908 0.03648 72 Ni 0.00610 0.00228 -0.10472 73 O 0.01409 0.00370 0.01567 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199663 0.004766 20.165355 ( 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 -0.003268 0.021751 23.385926 ( 0.0000, 0.0000, 0.0000) 9 O 3.205008 -0.005301 22.741390 ( 0.0000, 0.0000, 0.0000) 10 O 1.252667 1.559019 21.424292 ( 0.0000, 0.0000, 0.0000) 11 O 5.149826 1.558133 21.420866 ( 0.0000, 0.0000, 0.0000) 12 O 0.003394 -0.026014 25.761145 ( 0.0000, 0.0000, 0.0000) 13 O 4.416029 1.556348 24.663822 ( 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 3.199749 3.107014 20.164858 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003769 3.097168 23.386358 ( 0.0000, 0.0000, 0.0000) 23 O 3.204860 3.119878 22.741621 ( 0.0000, 0.0000, 0.0000) 24 O 1.241303 4.654887 21.415433 ( 0.0000, 0.0000, 0.0000) 25 O 5.160797 4.655508 21.410683 ( 0.0000, 0.0000, 0.0000) 26 O 0.002547 3.139353 25.760453 ( 0.0000, 0.0000, 0.0000) 27 O 4.420162 4.706442 24.705675 ( 0.0000, 0.0000, 0.0000) 28 O 1.976559 4.703326 24.673518 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199582 6.219030 20.169459 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004132 6.219534 23.361990 ( 0.0000, 0.0000, 0.0000) 38 O 3.202859 6.219294 22.565317 ( 0.0000, 0.0000, 0.0000) 39 O 1.241367 7.783972 21.416388 ( 0.0000, 0.0000, 0.0000) 40 O 5.160985 7.783153 21.411421 ( 0.0000, 0.0000, 0.0000) 41 O 0.019680 6.221877 26.001553 ( 0.0000, 0.0000, 0.0000) 42 O 4.420495 7.736221 24.707754 ( 0.0000, 0.0000, 0.0000) 43 O 1.976558 7.738593 24.672058 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003441 0.008645 21.430490 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202059 1.556652 21.473387 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194986 -0.046681 24.881909 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001665 1.557304 24.681592 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003259 3.105399 21.430566 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201444 4.636734 21.442545 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194617 3.163244 24.880976 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000507 4.740833 24.737447 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002924 6.219397 21.407615 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201368 7.802143 21.442812 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.000280 7.699952 24.737737 ( 0.0000, 0.0000, 0.0000) 70 O 3.177991 3.061086 26.570468 ( 0.0000, 0.0000, 0.0000) 71 O 3.173295 0.055948 26.571429 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.198889 6.221138 24.529333 ( 0.0000, 0.0000, 2.8000) 73 O 1.973899 1.559748 24.636166 ( 0.0000, 0.0000, 0.0000) 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 03:29:59 -3.37 +inf -525.951913 2 1 +1.3735 iter: 2 03:30:55 -2.69 -2.69 -534.234069 3 1 +1.8791 iter: 3 03:31:52 -2.77 -1.61 -525.812259 3 1 +1.6665 iter: 4 03:32:48 -3.38 -3.30 -525.881121 2 1 +1.5153 iter: 5 03:33:44 -3.96 -3.03 -525.864573 3 1 +1.5473 iter: 6 03:34:40 -4.44 -3.59 -525.862600 2 1 +1.5870 iter: 7 03:35:37 -4.89 -3.56 -525.862234 3 1 +1.5954 iter: 8 03:36:33 -5.20 -3.53 -525.862304 2 1 +1.5743 iter: 9 03:37:29 -5.61 -3.82 -525.862216 2 1 +1.5678 iter: 10 03:38:25 -5.89 -3.89 -525.862893 2 1 +1.5574 iter: 11 03:39:22 -5.94 -4.11 -525.864767 2 1 +1.5339 iter: 12 03:40:18 -6.26 -3.84 -525.862476 2 1 +1.5443 iter: 13 03:41:14 -6.14 -4.08 -525.863944 2 1 +1.5335 iter: 14 03:42:10 -6.21 -4.26 -525.863896 2 1 +1.5271 iter: 15 03:43:07 -6.49 -4.44 -525.864017 2 1 +1.5199 iter: 16 03:44:03 -6.96 -4.30 -525.863895 2 1 +1.5203 iter: 17 03:44:59 -7.29 -4.56 -525.864077 2 1 +1.5180 iter: 18 03:45:55 -7.03 -4.58 -525.863999 2 1 +1.5157 iter: 19 03:46:52 -6.98 -4.44 -525.864722 2 1 +1.5086 iter: 20 03:47:48 -6.96 -4.63 -525.864689 2 1 +1.5043 iter: 21 03:48:44 -7.08 -4.63 -525.864873 2 1 +1.4988 iter: 22 03:49:40 -7.10 -4.58 -525.864932 2 1 +1.4966 iter: 23 03:50:36 -7.05 -4.66 -525.865238 2 1 +1.4910 iter: 24 03:51:33 -6.99 -4.79 -525.865462 2 1 +1.4847 iter: 25 03:52:29 -7.00 -4.86 -525.865830 2 1 +1.4773 iter: 26 03:53:25 -7.17 -4.72 -525.865746 2 1 +1.4747 iter: 27 03:54:22 -7.20 -4.91 -525.865460 2 1 +1.4799 iter: 28 03:55:18 -7.68 -4.67 -525.865497 2 1 +1.4811 Converged after 28 iterations. Dipole moment: (-61.299634, -49.763506, -0.340566) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.490561) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000871) 1 O ( 0.000000, 0.000000, 0.024955) 2 O ( 0.000000, 0.000000, -0.010013) 3 O ( 0.000000, 0.000000, -0.010029) 4 O ( 0.000000, 0.000000, -0.011567) 5 O ( 0.000000, 0.000000, -0.000373) 6 O ( 0.000000, 0.000000, -0.000496) 7 O ( 0.000000, 0.000000, -0.000447) 8 O ( 0.000000, 0.000000, 0.007673) 9 O ( 0.000000, 0.000000, -0.006378) 10 O ( 0.000000, 0.000000, -0.001031) 11 O ( 0.000000, 0.000000, -0.001222) 12 O ( 0.000000, 0.000000, -0.020034) 13 O ( 0.000000, 0.000000, 0.009593) 14 O ( 0.000000, 0.000000, -0.000927) 15 O ( 0.000000, 0.000000, 0.024965) 16 O ( 0.000000, 0.000000, -0.010208) 17 O ( 0.000000, 0.000000, -0.010230) 18 O ( 0.000000, 0.000000, -0.011634) 19 O ( 0.000000, 0.000000, -0.000366) 20 O ( 0.000000, 0.000000, -0.000782) 21 O ( 0.000000, 0.000000, -0.000752) 22 O ( 0.000000, 0.000000, 0.007424) 23 O ( 0.000000, 0.000000, -0.006363) 24 O ( 0.000000, 0.000000, 0.000414) 25 O ( 0.000000, 0.000000, 0.000409) 26 O ( 0.000000, 0.000000, -0.017661) 27 O ( 0.000000, 0.000000, 0.018349) 28 O ( 0.000000, 0.000000, 0.017832) 29 O ( 0.000000, 0.000000, -0.001535) 30 O ( 0.000000, 0.000000, 0.023995) 31 O ( 0.000000, 0.000000, -0.010195) 32 O ( 0.000000, 0.000000, -0.010223) 33 O ( 0.000000, 0.000000, -0.010364) 34 O ( 0.000000, 0.000000, 0.002510) 35 O ( 0.000000, 0.000000, -0.000782) 36 O ( 0.000000, 0.000000, -0.000743) 37 O ( 0.000000, 0.000000, -0.026941) 38 O ( 0.000000, 0.000000, 0.044821) 39 O ( 0.000000, 0.000000, 0.000458) 40 O ( 0.000000, 0.000000, 0.000445) 41 O ( 0.000000, 0.000000, -0.130064) 42 O ( 0.000000, 0.000000, 0.018210) 43 O ( 0.000000, 0.000000, 0.017386) 44 O ( 0.000000, 0.000000, 0.138110) 45 O ( 0.000000, 0.000000, 0.138128) 46 O ( 0.000000, 0.000000, 0.138302) 47 Ru ( 0.000000, 0.000000, -0.151148) 48 Ru ( 0.000000, 0.000000, 0.566115) 49 Ru ( 0.000000, 0.000000, -0.068688) 50 Ru ( 0.000000, 0.000000, 0.052340) 51 Ru ( 0.000000, 0.000000, -0.042478) 52 Ru ( 0.000000, 0.000000, -0.061313) 53 Ru ( 0.000000, 0.000000, -0.034306) 54 Ru ( 0.000000, 0.000000, 0.410924) 55 Ru ( 0.000000, 0.000000, -0.151402) 56 Ru ( 0.000000, 0.000000, 0.563406) 57 Ru ( 0.000000, 0.000000, -0.068829) 58 Ru ( 0.000000, 0.000000, 0.014526) 59 Ru ( 0.000000, 0.000000, -0.042011) 60 Ru ( 0.000000, 0.000000, -0.124595) 61 Ru ( 0.000000, 0.000000, -0.034394) 62 Ru ( 0.000000, 0.000000, -0.491919) 63 Ru ( 0.000000, 0.000000, -0.154625) 64 Ru ( 0.000000, 0.000000, 0.563068) 65 Ru ( 0.000000, 0.000000, -0.059009) 66 Ru ( 0.000000, 0.000000, 0.014748) 67 Ru ( 0.000000, 0.000000, 0.121868) 68 Ru ( 0.000000, 0.000000, -0.123610) 69 Ru ( 0.000000, 0.000000, -0.504533) 70 O ( 0.000000, 0.000000, -0.036749) 71 O ( 0.000000, 0.000000, -0.036871) 72 Ni ( 0.000000, 0.000000, 0.932815) 73 O ( 0.000000, 0.000000, 0.009778) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +383.772163 Potential: -547.888484 External: +0.000000 XC: -384.614331 Entropy (-ST): -1.620050 Local: +23.675180 -------------------------- Free energy: -526.675522 Extrapolated: -525.865497 Dipole-layer corrected work functions: 5.650765, 6.684013 eV Spin contamination: 2.848135 electrons Fermi level: -6.16739 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27921 0.25122 -6.17175 0.17030 0 341 -6.19777 0.19179 -6.11564 0.12448 0 342 -6.17087 0.16957 -6.11055 0.12054 0 343 -6.11801 0.12633 -6.04081 0.07332 1 340 -6.25664 0.23647 -6.22820 0.21584 1 341 -6.25251 0.23361 -6.17759 0.17516 1 342 -6.20822 0.20022 -6.10899 0.11934 1 343 -6.17780 0.17534 -6.04277 0.07445 No gap Forces in eV/Ang: 0 O 0.00037 -0.01658 -0.32110 1 O -0.00053 -0.01393 0.44685 2 O -0.46827 0.00006 -0.66687 3 O 0.46766 0.00005 -0.66708 4 O -0.00323 -0.00276 0.00889 5 O 0.01469 0.07448 0.40682 6 O -0.00423 0.00094 -0.06838 7 O 0.00500 0.00109 -0.06244 8 O 0.00290 0.01313 -0.02310 9 O -0.00576 0.00687 -0.03169 10 O -0.01251 0.00200 -0.00288 11 O -0.00253 0.00172 0.00048 12 O -0.00276 0.07617 0.03910 13 O -0.01716 0.00221 0.00824 14 O 0.00039 0.01956 -0.32094 15 O -0.00059 0.01246 0.44659 16 O -0.47011 -0.00380 -0.66706 17 O 0.46970 -0.00359 -0.66728 18 O -0.00316 0.00335 0.00730 19 O 0.01367 -0.05806 0.40156 20 O -0.05001 0.00466 -0.04840 21 O 0.05067 0.00397 -0.04260 22 O 0.00159 -0.00603 -0.01712 23 O -0.00208 -0.00462 -0.02827 24 O -0.00242 0.00559 -0.00753 25 O -0.00312 0.00646 -0.00514 26 O -0.00158 -0.07113 0.03763 27 O -0.04612 -0.04624 -0.01883 28 O 0.03336 -0.05899 0.05045 29 O 0.00056 0.00091 -0.33710 30 O -0.00087 -0.00039 0.43348 31 O -0.47003 0.00383 -0.66700 32 O 0.46960 0.00361 -0.66724 33 O 0.00114 -0.00001 0.00491 34 O 0.01559 0.00727 0.30804 35 O -0.05035 -0.00185 -0.04803 36 O 0.05100 -0.00140 -0.04238 37 O 0.00118 0.00039 0.04695 38 O 0.01932 -0.00065 -0.08784 39 O -0.00209 -0.00422 -0.00784 40 O -0.00402 -0.00320 -0.00294 41 O -0.00476 0.00187 -0.12479 42 O -0.06932 0.05093 -0.02056 43 O 0.02441 0.03470 0.03928 44 O -0.00012 0.00316 1.50574 45 O -0.00015 -0.00374 1.50568 46 O -0.00005 -0.00030 1.51724 47 Ru 0.00035 -0.00453 1.63529 48 Ru 0.00106 0.00012 -2.46533 49 Ru 0.00218 0.04434 0.30488 50 Ru -0.00537 -0.00224 -0.31373 51 Ru -0.00672 -0.00999 -0.01995 52 Ru -0.00459 0.00080 -0.01059 53 Ru 0.00005 0.08810 0.01442 54 Ru 0.00047 0.00165 0.01002 55 Ru 0.00036 0.00461 1.63548 56 Ru 0.00100 0.00818 -2.45809 57 Ru 0.00234 -0.03775 0.30277 58 Ru -0.00494 -0.04503 -0.35347 59 Ru -0.00612 0.01068 -0.02147 60 Ru -0.00139 -0.01110 0.03589 61 Ru -0.00058 -0.07707 0.01516 62 Ru 0.01185 0.00294 0.01095 63 Ru 0.00024 -0.00006 1.63678 64 Ru 0.00093 -0.00787 -2.45765 65 Ru 0.00340 0.00308 0.36494 66 Ru -0.00498 0.04106 -0.35289 67 Ru -0.00286 0.00048 0.02687 68 Ru -0.00089 0.01235 0.03641 69 Ru 0.00488 0.00687 0.01174 70 O 0.01997 -0.00321 0.05407 71 O 0.00595 0.02249 0.04629 72 Ni 0.00416 -0.00043 -0.08161 73 O 0.01726 0.00483 0.01499 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199501 0.006526 20.165417 ( 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 -0.003046 0.023192 23.383298 ( 0.0000, 0.0000, 0.0000) 9 O 3.203144 -0.002672 22.737461 ( 0.0000, 0.0000, 0.0000) 10 O 1.250822 1.559392 21.424471 ( 0.0000, 0.0000, 0.0000) 11 O 5.148962 1.558617 21.420863 ( 0.0000, 0.0000, 0.0000) 12 O 0.001014 -0.020188 25.765486 ( 0.0000, 0.0000, 0.0000) 13 O 4.417286 1.556700 24.663537 ( 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 3.199556 3.105150 20.164239 ( 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 -0.004441 3.097779 23.383809 ( 0.0000, 0.0000, 0.0000) 23 O 3.203750 3.117962 22.737549 ( 0.0000, 0.0000, 0.0000) 24 O 1.241655 4.655035 21.414016 ( 0.0000, 0.0000, 0.0000) 25 O 5.159753 4.656785 21.409681 ( 0.0000, 0.0000, 0.0000) 26 O 0.002160 3.133163 25.764002 ( 0.0000, 0.0000, 0.0000) 27 O 4.424622 4.689161 24.705242 ( 0.0000, 0.0000, 0.0000) 28 O 1.972325 4.685531 24.684183 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199936 6.219237 20.170900 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002398 6.219573 23.368493 ( 0.0000, 0.0000, 0.0000) 38 O 3.203503 6.218893 22.569000 ( 0.0000, 0.0000, 0.0000) 39 O 1.241517 7.783602 21.414991 ( 0.0000, 0.0000, 0.0000) 40 O 5.159718 7.782107 21.410849 ( 0.0000, 0.0000, 0.0000) 41 O 0.019513 6.221902 25.991750 ( 0.0000, 0.0000, 0.0000) 42 O 4.422754 7.754319 24.705677 ( 0.0000, 0.0000, 0.0000) 43 O 1.971522 7.755603 24.681394 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002268 0.007863 21.427890 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200394 1.556716 21.474292 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196036 -0.040412 24.886200 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001333 1.557418 24.679980 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002071 3.106580 21.427788 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200991 4.636467 21.441175 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195820 3.157663 24.885637 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000368 4.728811 24.740396 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002858 6.219423 21.410851 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200605 7.802001 21.441832 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.000973 7.712847 24.741023 ( 0.0000, 0.0000, 0.0000) 70 O 3.181629 3.062476 26.575552 ( 0.0000, 0.0000, 0.0000) 71 O 3.174163 0.058545 26.575772 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.198774 6.221553 24.505681 ( 0.0000, 0.0000, 2.8000) 73 O 1.973555 1.560449 24.637657 ( 0.0000, 0.0000, 0.0000) 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 03:57:29 -2.06 +inf -526.697458 3 1 +0.8082 iter: 2 03:58:25 -1.62 -2.16 -597.617511 4 1 -0.0168 iter: 3 03:59:22 -1.81 -1.27 -525.734617 29 1 +1.2931 iter: 4 04:00:24 -2.66 -2.80 -525.840168 2 1 +1.4881 iter: 5 04:01:26 -3.16 -3.04 -525.853501 3 1 +1.5092 iter: 6 04:02:22 -3.62 -3.05 -525.858211 3 1 +1.5050 iter: 7 04:03:17 -3.93 -3.18 -525.859555 2 1 +1.4254 iter: 8 04:04:14 -4.61 -3.32 -525.857425 3 1 +1.4676 iter: 9 04:05:10 -4.37 -3.21 -525.886640 3 1 +1.3439 iter: 10 04:06:06 -4.75 -2.97 -525.864316 2 1 +1.3653 iter: 11 04:07:03 -5.00 -3.42 -525.862389 3 1 +1.3522 iter: 12 04:07:59 -5.04 -3.34 -525.861623 3 1 +1.3707 iter: 13 04:08:55 -5.18 -3.72 -525.860788 2 1 +1.3703 iter: 14 04:09:52 -5.45 -3.89 -525.860763 2 1 +1.3739 iter: 15 04:10:48 -5.94 -3.99 -525.863827 2 1 +1.3509 iter: 16 04:11:44 -5.92 -3.71 -525.860204 2 1 +1.3713 iter: 17 04:12:40 -6.12 -3.80 -525.862160 2 1 +1.3588 iter: 18 04:13:36 -6.27 -4.14 -525.862545 2 1 +1.3557 iter: 19 04:14:33 -6.34 -4.09 -525.862663 2 1 +1.3450 iter: 20 04:15:29 -6.37 -4.21 -525.863461 2 1 +1.3377 iter: 21 04:16:25 -6.30 -4.40 -525.863959 2 1 +1.3291 iter: 22 04:17:22 -6.24 -4.49 -525.864281 2 1 +1.3206 iter: 23 04:18:18 -6.48 -4.42 -525.866094 2 1 +1.3042 iter: 24 04:19:14 -6.52 -4.02 -525.865122 2 1 +1.3038 iter: 25 04:20:10 -7.04 -4.58 -525.865143 2 1 +1.3036 iter: 26 04:21:07 -6.98 -4.56 -525.865298 2 1 +1.3023 iter: 27 04:22:03 -7.07 -4.48 -525.865421 2 1 +1.2988 iter: 28 04:22:59 -7.11 -4.62 -525.865568 2 1 +1.2955 iter: 29 04:23:55 -7.17 -4.61 -525.865549 2 1 +1.2936 iter: 30 04:24:52 -7.28 -4.51 -525.865975 2 1 +1.2886 iter: 31 04:25:48 -7.26 -4.65 -525.866173 2 1 +1.2832 iter: 32 04:26:44 -6.70 -4.65 -525.866657 2 1 +1.2752 iter: 33 04:27:40 -6.26 -4.56 -525.867380 2 1 +1.2591 iter: 34 04:28:36 -6.22 -4.72 -525.867701 2 1 +1.2472 iter: 35 04:29:32 -6.57 -4.55 -525.868416 2 1 +1.2402 iter: 36 04:30:29 -6.75 -4.39 -525.868355 2 1 +1.2353 iter: 37 04:31:25 -6.62 -4.62 -525.867947 2 1 +1.2423 iter: 38 04:32:22 -6.82 -4.53 -525.868154 2 1 +1.2385 iter: 39 04:33:18 -6.56 -4.66 -525.868775 2 1 +1.2255 iter: 40 04:34:14 -6.29 -4.63 -525.869239 2 1 +1.2121 iter: 41 04:35:10 -6.58 -4.80 -525.869551 2 1 +1.2102 iter: 42 04:36:06 -6.93 -4.50 -525.869633 2 1 +1.2058 iter: 43 04:37:02 -6.97 -4.58 -525.869397 2 1 +1.2068 iter: 44 04:37:58 -6.42 -4.73 -525.869038 2 1 +1.2175 iter: 45 04:38:54 -6.79 -4.44 -525.869003 2 1 +1.2204 iter: 46 04:39:51 -5.93 -4.42 -525.869823 2 1 +1.1989 iter: 47 04:40:47 -6.07 -4.93 -525.870379 2 1 +1.1849 iter: 48 04:41:43 -6.44 -4.91 -525.870525 2 1 +1.1833 iter: 49 04:42:40 -6.94 -4.65 -525.870415 2 1 +1.1849 iter: 50 04:43:36 -7.73 -4.65 -525.870433 2 1 +1.1841 Converged after 50 iterations. Dipole moment: (-61.216908, -51.194883, -0.335107) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.195606) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001028) 1 O ( 0.000000, 0.000000, 0.025085) 2 O ( 0.000000, 0.000000, -0.010745) 3 O ( 0.000000, 0.000000, -0.010758) 4 O ( 0.000000, 0.000000, -0.013206) 5 O ( 0.000000, 0.000000, -0.000550) 6 O ( 0.000000, 0.000000, -0.000450) 7 O ( 0.000000, 0.000000, -0.000428) 8 O ( 0.000000, 0.000000, 0.007130) 9 O ( 0.000000, 0.000000, -0.007076) 10 O ( 0.000000, 0.000000, -0.001353) 11 O ( 0.000000, 0.000000, -0.001542) 12 O ( 0.000000, 0.000000, -0.034988) 13 O ( 0.000000, 0.000000, 0.011178) 14 O ( 0.000000, 0.000000, -0.001120) 15 O ( 0.000000, 0.000000, 0.025116) 16 O ( 0.000000, 0.000000, -0.010793) 17 O ( 0.000000, 0.000000, -0.010807) 18 O ( 0.000000, 0.000000, -0.013322) 19 O ( 0.000000, 0.000000, -0.000572) 20 O ( 0.000000, 0.000000, -0.000814) 21 O ( 0.000000, 0.000000, -0.000793) 22 O ( 0.000000, 0.000000, 0.006741) 23 O ( 0.000000, 0.000000, -0.006990) 24 O ( 0.000000, 0.000000, 0.000645) 25 O ( 0.000000, 0.000000, 0.000692) 26 O ( 0.000000, 0.000000, -0.030117) 27 O ( 0.000000, 0.000000, 0.020362) 28 O ( 0.000000, 0.000000, 0.019832) 29 O ( 0.000000, 0.000000, -0.001492) 30 O ( 0.000000, 0.000000, 0.023880) 31 O ( 0.000000, 0.000000, -0.010772) 32 O ( 0.000000, 0.000000, -0.010794) 33 O ( 0.000000, 0.000000, -0.011880) 34 O ( 0.000000, 0.000000, 0.003076) 35 O ( 0.000000, 0.000000, -0.000810) 36 O ( 0.000000, 0.000000, -0.000780) 37 O ( 0.000000, 0.000000, -0.034281) 38 O ( 0.000000, 0.000000, 0.046350) 39 O ( 0.000000, 0.000000, 0.000707) 40 O ( 0.000000, 0.000000, 0.000743) 41 O ( 0.000000, 0.000000, -0.167566) 42 O ( 0.000000, 0.000000, 0.020291) 43 O ( 0.000000, 0.000000, 0.019221) 44 O ( 0.000000, 0.000000, 0.138295) 45 O ( 0.000000, 0.000000, 0.138329) 46 O ( 0.000000, 0.000000, 0.138251) 47 Ru ( 0.000000, 0.000000, -0.162553) 48 Ru ( 0.000000, 0.000000, 0.572165) 49 Ru ( 0.000000, 0.000000, -0.070881) 50 Ru ( 0.000000, 0.000000, 0.060194) 51 Ru ( 0.000000, 0.000000, -0.055062) 52 Ru ( 0.000000, 0.000000, -0.058551) 53 Ru ( 0.000000, 0.000000, -0.039013) 54 Ru ( 0.000000, 0.000000, 0.516703) 55 Ru ( 0.000000, 0.000000, -0.163045) 56 Ru ( 0.000000, 0.000000, 0.563199) 57 Ru ( 0.000000, 0.000000, -0.070814) 58 Ru ( 0.000000, 0.000000, 0.011476) 59 Ru ( 0.000000, 0.000000, -0.053781) 60 Ru ( 0.000000, 0.000000, -0.144219) 61 Ru ( 0.000000, 0.000000, -0.039936) 62 Ru ( 0.000000, 0.000000, -0.661257) 63 Ru ( 0.000000, 0.000000, -0.157600) 64 Ru ( 0.000000, 0.000000, 0.562502) 65 Ru ( 0.000000, 0.000000, -0.059261) 66 Ru ( 0.000000, 0.000000, 0.012056) 67 Ru ( 0.000000, 0.000000, 0.159456) 68 Ru ( 0.000000, 0.000000, -0.142462) 69 Ru ( 0.000000, 0.000000, -0.682312) 70 O ( 0.000000, 0.000000, -0.042052) 71 O ( 0.000000, 0.000000, -0.041742) 72 Ni ( 0.000000, 0.000000, 1.054503) 73 O ( 0.000000, 0.000000, 0.011536) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +386.770092 Potential: -550.239023 External: +0.000000 XC: -385.246963 Entropy (-ST): -1.619494 Local: +23.655209 -------------------------- Free energy: -526.680179 Extrapolated: -525.870433 Dipole-layer corrected work functions: 5.649236, 6.665922 eV Spin contamination: 3.449270 electrons Fermi level: -6.15758 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26617 0.24920 -6.17330 0.17974 0 341 -6.19180 0.19491 -6.11143 0.12888 0 342 -6.11848 0.13449 -6.10761 0.12587 0 343 -6.11152 0.12895 -6.03193 0.07386 1 340 -6.24259 0.23353 -6.23525 0.22832 1 341 -6.21459 0.21293 -6.17048 0.17740 1 342 -6.17052 0.17743 -6.10190 0.12143 1 343 -6.16636 0.17398 -6.03403 0.07507 No gap Forces in eV/Ang: 0 O 0.00037 -0.01619 -0.31952 1 O -0.00070 -0.01524 0.44429 2 O -0.46815 0.00008 -0.66522 3 O 0.46761 0.00008 -0.66544 4 O -0.00679 -0.02526 0.01486 5 O 0.01079 0.07379 0.40236 6 O -0.00478 0.00045 -0.06976 7 O 0.00557 0.00065 -0.06417 8 O 0.00494 -0.00357 -0.02203 9 O 0.00162 -0.00037 -0.01841 10 O -0.01235 0.00038 -0.02036 11 O 0.00570 -0.00065 -0.00722 12 O 0.01438 0.07856 0.04784 13 O -0.02963 0.00013 0.00858 14 O 0.00034 0.01935 -0.31917 15 O -0.00071 0.01381 0.44371 16 O -0.46997 -0.00413 -0.66578 17 O 0.46971 -0.00401 -0.66599 18 O -0.00553 0.03091 0.01915 19 O 0.01061 -0.05630 0.39465 20 O -0.05098 0.00496 -0.04580 21 O 0.05165 0.00498 -0.04035 22 O 0.00987 0.00057 -0.00998 23 O 0.00539 -0.00214 -0.00894 24 O -0.01825 0.01682 0.00903 25 O 0.01253 0.00435 0.00971 26 O -0.00284 -0.05042 0.05465 27 O -0.14665 0.08067 -0.01547 28 O 0.10170 0.13402 -0.02314 29 O 0.00030 0.00094 -0.33653 30 O -0.00115 -0.00037 0.42694 31 O -0.46982 0.00413 -0.66570 32 O 0.46955 0.00400 -0.66595 33 O -0.00131 -0.00157 -0.00671 34 O 0.01513 0.00733 0.33086 35 O -0.05144 -0.00170 -0.04552 36 O 0.05210 -0.00192 -0.04024 37 O -0.01004 0.00653 0.06223 38 O 0.01158 0.00212 -0.16631 39 O -0.01527 -0.01094 0.00820 40 O 0.01355 0.00126 0.01100 41 O -0.03956 0.00700 -0.19878 42 O -0.10826 -0.09778 -0.01698 43 O 0.12203 -0.11218 -0.01072 44 O -0.00009 0.00318 1.50889 45 O -0.00015 -0.00386 1.50884 46 O -0.00002 -0.00025 1.52107 47 Ru 0.00022 -0.00549 1.63575 48 Ru 0.00103 0.00016 -2.46312 49 Ru 0.00320 0.04896 0.31000 50 Ru -0.00402 -0.00273 -0.31728 51 Ru -0.00336 0.00582 -0.02006 52 Ru -0.00104 0.00310 -0.04648 53 Ru -0.02491 0.05788 0.05292 54 Ru -0.00456 0.00649 0.01362 55 Ru 0.00027 0.00557 1.63591 56 Ru 0.00083 0.00719 -2.45204 57 Ru 0.00300 -0.04274 0.30293 58 Ru -0.00412 -0.03320 -0.34965 59 Ru -0.00284 -0.00614 -0.01822 60 Ru 0.00164 -0.02461 0.02943 61 Ru -0.01177 -0.05306 0.06430 62 Ru 0.00448 -0.04108 0.00599 63 Ru 0.00016 -0.00007 1.63910 64 Ru 0.00067 -0.00698 -2.45118 65 Ru 0.00415 0.00390 0.37126 66 Ru -0.00388 0.02934 -0.34857 67 Ru -0.00701 0.00274 0.00868 68 Ru 0.00498 0.03128 0.02509 69 Ru -0.01354 0.04764 0.00457 70 O 0.01328 -0.04295 0.05212 71 O 0.00449 0.03563 0.04908 72 Ni -0.00778 -0.00988 0.07896 73 O 0.03445 0.00948 0.00861 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199450 0.005781 20.165626 ( 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 -0.003028 0.022943 23.383516 ( 0.0000, 0.0000, 0.0000) 9 O 3.203617 -0.003372 22.737999 ( 0.0000, 0.0000, 0.0000) 10 O 1.251070 1.559315 21.424216 ( 0.0000, 0.0000, 0.0000) 11 O 5.149235 1.558493 21.420813 ( 0.0000, 0.0000, 0.0000) 12 O 0.001791 -0.020052 25.765195 ( 0.0000, 0.0000, 0.0000) 13 O 4.416378 1.556629 24.663828 ( 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 3.199525 3.105979 20.164661 ( 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 -0.004140 3.097496 23.384194 ( 0.0000, 0.0000, 0.0000) 23 O 3.204085 3.118460 22.738256 ( 0.0000, 0.0000, 0.0000) 24 O 1.241378 4.655222 21.414392 ( 0.0000, 0.0000, 0.0000) 25 O 5.160106 4.656550 21.409975 ( 0.0000, 0.0000, 0.0000) 26 O 0.002239 3.133423 25.763973 ( 0.0000, 0.0000, 0.0000) 27 O 4.421407 4.694272 24.704963 ( 0.0000, 0.0000, 0.0000) 28 O 1.975036 4.691072 24.681586 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199837 6.219161 20.170492 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002962 6.219624 23.367815 ( 0.0000, 0.0000, 0.0000) 38 O 3.203729 6.219020 22.565003 ( 0.0000, 0.0000, 0.0000) 39 O 1.241326 7.783549 21.415353 ( 0.0000, 0.0000, 0.0000) 40 O 5.160133 7.782371 21.411061 ( 0.0000, 0.0000, 0.0000) 41 O 0.019131 6.221991 25.990995 ( 0.0000, 0.0000, 0.0000) 42 O 4.420122 7.748741 24.705791 ( 0.0000, 0.0000, 0.0000) 43 O 1.974389 7.750228 24.679160 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002483 0.007991 21.428222 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200804 1.556731 21.473521 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195551 -0.040443 24.885790 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001454 1.557456 24.680701 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002305 3.106345 21.428161 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201109 4.636238 21.442381 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195368 3.157700 24.885229 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000313 4.732262 24.739818 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002792 6.219444 21.410436 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200846 7.802416 21.442904 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.000742 7.709348 24.740347 ( 0.0000, 0.0000, 0.0000) 70 O 3.180948 3.061685 26.575045 ( 0.0000, 0.0000, 0.0000) 71 O 3.174033 0.058376 26.575363 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.198824 6.221362 24.512060 ( 0.0000, 0.0000, 2.8000) 73 O 1.974209 1.560384 24.637524 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:45:44 -3.10 +inf -525.993975 3 1 +1.4356 iter: 2 04:46:41 -2.34 -2.51 -541.044458 3 1 +0.4217 iter: 3 04:47:37 -2.36 -1.54 -525.765812 3 1 +1.0422 iter: 4 04:48:33 -3.12 -2.82 -525.877493 3 1 +1.0689 iter: 5 04:49:29 -3.65 -2.97 -525.882093 3 1 +1.1401 iter: 6 04:50:26 -3.94 -3.21 -525.876326 3 1 +1.1569 iter: 7 04:51:22 -4.31 -3.56 -525.872263 3 1 +1.1781 iter: 8 04:52:18 -4.97 -3.73 -525.876104 2 1 +1.1736 iter: 9 04:53:14 -5.14 -3.80 -525.872743 2 1 +1.1975 iter: 10 04:54:10 -5.50 -3.59 -525.875798 2 1 +1.1684 iter: 11 04:55:07 -5.71 -3.81 -525.875094 2 1 +1.1722 iter: 12 04:56:03 -5.76 -4.16 -525.873182 2 1 +1.1879 iter: 13 04:56:59 -6.03 -3.86 -525.874605 2 1 +1.1814 iter: 14 04:57:56 -6.24 -4.32 -525.875396 2 1 +1.1724 iter: 15 04:58:52 -6.76 -4.30 -525.874815 2 1 +1.1746 iter: 16 04:59:48 -7.16 -4.53 -525.874598 2 1 +1.1778 iter: 17 05:00:44 -7.29 -4.38 -525.875067 2 1 +1.1737 iter: 18 05:01:40 -7.38 -4.70 -525.874994 2 1 +1.1742 iter: 19 05:02:37 -7.30 -4.67 -525.875074 2 1 +1.1722 iter: 20 05:03:33 -7.39 -4.80 -525.875100 2 1 +1.1723 iter: 21 05:04:29 -7.63 -4.84 -525.875183 2 1 +1.1711 Converged after 21 iterations. Dipole moment: (-61.230153, -51.073531, -0.334507) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.175551) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001111) 1 O ( 0.000000, 0.000000, 0.025101) 2 O ( 0.000000, 0.000000, -0.010709) 3 O ( 0.000000, 0.000000, -0.010721) 4 O ( 0.000000, 0.000000, -0.013089) 5 O ( 0.000000, 0.000000, -0.000600) 6 O ( 0.000000, 0.000000, -0.000461) 7 O ( 0.000000, 0.000000, -0.000435) 8 O ( 0.000000, 0.000000, 0.007806) 9 O ( 0.000000, 0.000000, -0.007180) 10 O ( 0.000000, 0.000000, -0.001472) 11 O ( 0.000000, 0.000000, -0.001668) 12 O ( 0.000000, 0.000000, -0.033059) 13 O ( 0.000000, 0.000000, 0.011685) 14 O ( 0.000000, 0.000000, -0.001202) 15 O ( 0.000000, 0.000000, 0.025130) 16 O ( 0.000000, 0.000000, -0.010751) 17 O ( 0.000000, 0.000000, -0.010767) 18 O ( 0.000000, 0.000000, -0.013204) 19 O ( 0.000000, 0.000000, -0.000613) 20 O ( 0.000000, 0.000000, -0.000807) 21 O ( 0.000000, 0.000000, -0.000786) 22 O ( 0.000000, 0.000000, 0.007440) 23 O ( 0.000000, 0.000000, -0.007102) 24 O ( 0.000000, 0.000000, 0.000708) 25 O ( 0.000000, 0.000000, 0.000756) 26 O ( 0.000000, 0.000000, -0.028717) 27 O ( 0.000000, 0.000000, 0.019047) 28 O ( 0.000000, 0.000000, 0.018459) 29 O ( 0.000000, 0.000000, -0.001538) 30 O ( 0.000000, 0.000000, 0.023920) 31 O ( 0.000000, 0.000000, -0.010728) 32 O ( 0.000000, 0.000000, -0.010751) 33 O ( 0.000000, 0.000000, -0.011825) 34 O ( 0.000000, 0.000000, 0.003394) 35 O ( 0.000000, 0.000000, -0.000804) 36 O ( 0.000000, 0.000000, -0.000774) 37 O ( 0.000000, 0.000000, -0.036144) 38 O ( 0.000000, 0.000000, 0.045577) 39 O ( 0.000000, 0.000000, 0.000768) 40 O ( 0.000000, 0.000000, 0.000804) 41 O ( 0.000000, 0.000000, -0.169318) 42 O ( 0.000000, 0.000000, 0.018918) 43 O ( 0.000000, 0.000000, 0.017850) 44 O ( 0.000000, 0.000000, 0.137654) 45 O ( 0.000000, 0.000000, 0.137692) 46 O ( 0.000000, 0.000000, 0.137640) 47 Ru ( 0.000000, 0.000000, -0.163097) 48 Ru ( 0.000000, 0.000000, 0.571052) 49 Ru ( 0.000000, 0.000000, -0.070470) 50 Ru ( 0.000000, 0.000000, 0.062337) 51 Ru ( 0.000000, 0.000000, -0.059752) 52 Ru ( 0.000000, 0.000000, -0.056412) 53 Ru ( 0.000000, 0.000000, -0.038145) 54 Ru ( 0.000000, 0.000000, 0.539373) 55 Ru ( 0.000000, 0.000000, -0.163665) 56 Ru ( 0.000000, 0.000000, 0.561440) 57 Ru ( 0.000000, 0.000000, -0.070391) 58 Ru ( 0.000000, 0.000000, 0.010080) 59 Ru ( 0.000000, 0.000000, -0.058434) 60 Ru ( 0.000000, 0.000000, -0.146956) 61 Ru ( 0.000000, 0.000000, -0.039029) 62 Ru ( 0.000000, 0.000000, -0.674058) 63 Ru ( 0.000000, 0.000000, -0.156742) 64 Ru ( 0.000000, 0.000000, 0.560760) 65 Ru ( 0.000000, 0.000000, -0.058356) 66 Ru ( 0.000000, 0.000000, 0.010664) 67 Ru ( 0.000000, 0.000000, 0.168068) 68 Ru ( 0.000000, 0.000000, -0.145146) 69 Ru ( 0.000000, 0.000000, -0.693385) 70 O ( 0.000000, 0.000000, -0.042005) 71 O ( 0.000000, 0.000000, -0.041693) 72 Ni ( 0.000000, 0.000000, 1.033822) 73 O ( 0.000000, 0.000000, 0.012012) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +386.392496 Potential: -549.937112 External: +0.000000 XC: -385.178718 Entropy (-ST): -1.616747 Local: +23.656524 -------------------------- Free energy: -526.683556 Extrapolated: -525.875183 Dipole-layer corrected work functions: 5.649800, 6.664664 eV Spin contamination: 3.468661 electrons Fermi level: -6.15723 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26494 0.24864 -6.17509 0.18151 0 341 -6.18972 0.19350 -6.11192 0.12954 0 342 -6.11827 0.13461 -6.10680 0.12551 0 343 -6.11253 0.13002 -6.03167 0.07391 1 340 -6.24123 0.23282 -6.23520 0.22854 1 341 -6.21315 0.21209 -6.17015 0.17742 1 342 -6.17521 0.18161 -6.10212 0.12187 1 343 -6.16598 0.17395 -6.03374 0.07511 No gap Forces in eV/Ang: 0 O 0.00035 -0.01671 -0.31968 1 O -0.00059 -0.01475 0.44694 2 O -0.46768 0.00008 -0.66573 3 O 0.46713 0.00008 -0.66594 4 O -0.00498 -0.01533 0.00873 5 O 0.01148 0.07337 0.40308 6 O -0.00491 0.00062 -0.06824 7 O 0.00562 0.00082 -0.06277 8 O 0.00362 -0.00186 -0.02171 9 O 0.00040 0.00236 -0.01301 10 O -0.00771 0.00029 -0.01790 11 O 0.00080 0.00003 -0.00783 12 O 0.01089 0.04848 0.03667 13 O -0.01956 0.00057 0.00331 14 O 0.00033 0.01986 -0.31940 15 O -0.00063 0.01328 0.44650 16 O -0.46953 -0.00426 -0.66629 17 O 0.46924 -0.00413 -0.66651 18 O -0.00421 0.01909 0.01095 19 O 0.01108 -0.05617 0.39614 20 O -0.05060 0.00490 -0.04651 21 O 0.05127 0.00484 -0.04105 22 O 0.00674 0.00153 -0.01442 23 O 0.00379 -0.00286 -0.00509 24 O -0.01401 0.01338 0.00732 25 O 0.00861 0.00476 0.00804 26 O -0.00216 -0.02379 0.04389 27 O -0.09334 0.04561 -0.01046 28 O 0.05863 0.08737 -0.01039 29 O 0.00036 0.00088 -0.33636 30 O -0.00104 -0.00037 0.42898 31 O -0.46938 0.00426 -0.66621 32 O 0.46908 0.00412 -0.66646 33 O -0.00080 -0.00087 -0.00603 34 O 0.01505 0.00736 0.32868 35 O -0.05102 -0.00176 -0.04612 36 O 0.05166 -0.00192 -0.04090 37 O -0.01136 0.00576 0.05925 38 O 0.00271 0.00015 -0.08321 39 O -0.01186 -0.00883 0.00634 40 O 0.00896 -0.00068 0.00895 41 O -0.03958 0.00422 -0.17005 42 O -0.07373 -0.03623 -0.00088 43 O 0.06877 -0.07024 -0.00065 44 O -0.00011 0.00372 1.50738 45 O -0.00016 -0.00434 1.50732 46 O -0.00001 -0.00030 1.51980 47 Ru 0.00024 -0.00536 1.63473 48 Ru 0.00104 0.00014 -2.46346 49 Ru 0.00268 0.04683 0.30906 50 Ru -0.00410 -0.00265 -0.31729 51 Ru -0.00264 0.00763 -0.02313 52 Ru -0.00394 0.00262 -0.02945 53 Ru -0.01503 0.00962 0.04412 54 Ru -0.00401 0.00610 0.00041 55 Ru 0.00027 0.00546 1.63489 56 Ru 0.00085 0.00760 -2.45295 57 Ru 0.00264 -0.04034 0.30372 58 Ru -0.00423 -0.03549 -0.34915 59 Ru -0.00289 -0.00633 -0.02115 60 Ru 0.00059 -0.02040 -0.00270 61 Ru -0.00523 -0.00778 0.05291 62 Ru 0.00016 -0.11161 -0.01189 63 Ru 0.00019 -0.00008 1.63763 64 Ru 0.00070 -0.00735 -2.45218 65 Ru 0.00368 0.00352 0.37233 66 Ru -0.00405 0.03166 -0.34837 67 Ru -0.00501 0.00242 -0.00244 68 Ru 0.00205 0.02386 -0.00600 69 Ru -0.00986 0.11775 -0.01268 70 O 0.01233 -0.03214 0.05302 71 O 0.00250 0.02895 0.04678 72 Ni -0.00707 -0.00699 0.01445 73 O 0.02149 0.00757 0.00370 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199246 0.005229 20.166016 ( 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 -0.002863 0.023127 23.382425 ( 0.0000, 0.0000, 0.0000) 9 O 3.203553 -0.003300 22.737057 ( 0.0000, 0.0000, 0.0000) 10 O 1.250601 1.559355 21.423641 ( 0.0000, 0.0000, 0.0000) 11 O 5.149274 1.558508 21.420603 ( 0.0000, 0.0000, 0.0000) 12 O 0.002126 -0.016915 25.767046 ( 0.0000, 0.0000, 0.0000) 13 O 4.415275 1.556676 24.664159 ( 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 3.199348 3.106661 20.165113 ( 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 -0.003885 3.097359 23.383463 ( 0.0000, 0.0000, 0.0000) 23 O 3.204176 3.118379 22.737615 ( 0.0000, 0.0000, 0.0000) 24 O 1.240919 4.655760 21.414482 ( 0.0000, 0.0000, 0.0000) 25 O 5.160314 4.656806 21.410120 ( 0.0000, 0.0000, 0.0000) 26 O 0.002179 3.131085 25.766011 ( 0.0000, 0.0000, 0.0000) 27 O 4.417362 4.695360 24.704304 ( 0.0000, 0.0000, 0.0000) 28 O 1.978079 4.693333 24.681891 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199822 6.219122 20.170394 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003271 6.219810 23.370441 ( 0.0000, 0.0000, 0.0000) 38 O 3.204272 6.219025 22.559727 ( 0.0000, 0.0000, 0.0000) 39 O 1.240940 7.783183 21.415417 ( 0.0000, 0.0000, 0.0000) 40 O 5.160347 7.782306 21.411272 ( 0.0000, 0.0000, 0.0000) 41 O 0.017795 6.222195 25.983220 ( 0.0000, 0.0000, 0.0000) 42 O 4.416276 7.747511 24.705208 ( 0.0000, 0.0000, 0.0000) 43 O 1.977398 7.748376 24.679672 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002288 0.008010 21.427304 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200655 1.556815 21.472438 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195096 -0.038210 24.887583 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001552 1.557650 24.681027 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002124 3.106361 21.427262 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201099 4.635583 21.443377 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195148 3.155746 24.887284 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000530 4.730516 24.739882 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002613 6.219521 21.411062 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200901 7.803214 21.443816 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.000539 7.711473 24.740395 ( 0.0000, 0.0000, 0.0000) 70 O 3.181585 3.060618 26.577147 ( 0.0000, 0.0000, 0.0000) 71 O 3.174211 0.059584 26.577189 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.198745 6.221164 24.511820 ( 0.0000, 0.0000, 2.8000) 73 O 1.975297 1.560676 24.637948 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:06:38 -3.24 +inf -525.916022 3 1 +0.9838 iter: 2 05:07:34 -3.12 -2.91 -528.153479 2 1 +1.7524 iter: 3 05:08:30 -3.15 -1.87 -525.856686 3 1 +1.4079 iter: 4 05:09:27 -3.63 -3.03 -525.890765 3 1 +1.1355 iter: 5 05:10:23 -4.06 -3.10 -525.894710 3 1 +1.0746 iter: 6 05:11:19 -4.52 -3.19 -525.883381 3 1 +1.0845 iter: 7 05:12:15 -5.12 -3.48 -525.877820 2 1 +1.1245 iter: 8 05:13:11 -5.63 -3.78 -525.876570 2 1 +1.1415 iter: 9 05:14:07 -5.89 -3.66 -525.879051 2 1 +1.1261 iter: 10 05:15:04 -6.01 -3.88 -525.879390 2 1 +1.1148 iter: 11 05:16:00 -6.07 -3.89 -525.879928 2 1 +1.1016 iter: 12 05:16:56 -6.37 -3.71 -525.878764 2 1 +1.1139 iter: 13 05:17:52 -5.85 -3.99 -525.880779 2 1 +1.0987 iter: 14 05:18:48 -5.85 -3.74 -525.875046 2 1 +1.1337 iter: 15 05:19:45 -5.76 -3.64 -525.879684 2 1 +1.1091 iter: 16 05:20:41 -6.43 -3.93 -525.879069 2 1 +1.1048 iter: 17 05:21:37 -6.75 -4.12 -525.878325 2 1 +1.1090 iter: 18 05:22:34 -7.40 -4.55 -525.878388 2 1 +1.1082 Converged after 18 iterations. Dipole moment: (-61.161277, -51.518412, -0.332072) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.119346) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001195) 1 O ( 0.000000, 0.000000, 0.025067) 2 O ( 0.000000, 0.000000, -0.010859) 3 O ( 0.000000, 0.000000, -0.010870) 4 O ( 0.000000, 0.000000, -0.013042) 5 O ( 0.000000, 0.000000, -0.000592) 6 O ( 0.000000, 0.000000, -0.000477) 7 O ( 0.000000, 0.000000, -0.000454) 8 O ( 0.000000, 0.000000, 0.007403) 9 O ( 0.000000, 0.000000, -0.007268) 10 O ( 0.000000, 0.000000, -0.001533) 11 O ( 0.000000, 0.000000, -0.001722) 12 O ( 0.000000, 0.000000, -0.034195) 13 O ( 0.000000, 0.000000, 0.011652) 14 O ( 0.000000, 0.000000, -0.001282) 15 O ( 0.000000, 0.000000, 0.025095) 16 O ( 0.000000, 0.000000, -0.010883) 17 O ( 0.000000, 0.000000, -0.010898) 18 O ( 0.000000, 0.000000, -0.013171) 19 O ( 0.000000, 0.000000, -0.000596) 20 O ( 0.000000, 0.000000, -0.000800) 21 O ( 0.000000, 0.000000, -0.000781) 22 O ( 0.000000, 0.000000, 0.007029) 23 O ( 0.000000, 0.000000, -0.007211) 24 O ( 0.000000, 0.000000, 0.000769) 25 O ( 0.000000, 0.000000, 0.000818) 26 O ( 0.000000, 0.000000, -0.030236) 27 O ( 0.000000, 0.000000, 0.018589) 28 O ( 0.000000, 0.000000, 0.017904) 29 O ( 0.000000, 0.000000, -0.001546) 30 O ( 0.000000, 0.000000, 0.023893) 31 O ( 0.000000, 0.000000, -0.010859) 32 O ( 0.000000, 0.000000, -0.010881) 33 O ( 0.000000, 0.000000, -0.011723) 34 O ( 0.000000, 0.000000, 0.003533) 35 O ( 0.000000, 0.000000, -0.000799) 36 O ( 0.000000, 0.000000, -0.000770) 37 O ( 0.000000, 0.000000, -0.037102) 38 O ( 0.000000, 0.000000, 0.044498) 39 O ( 0.000000, 0.000000, 0.000822) 40 O ( 0.000000, 0.000000, 0.000863) 41 O ( 0.000000, 0.000000, -0.172394) 42 O ( 0.000000, 0.000000, 0.018411) 43 O ( 0.000000, 0.000000, 0.017316) 44 O ( 0.000000, 0.000000, 0.137938) 45 O ( 0.000000, 0.000000, 0.137981) 46 O ( 0.000000, 0.000000, 0.137961) 47 Ru ( 0.000000, 0.000000, -0.165045) 48 Ru ( 0.000000, 0.000000, 0.572257) 49 Ru ( 0.000000, 0.000000, -0.070552) 50 Ru ( 0.000000, 0.000000, 0.063481) 51 Ru ( 0.000000, 0.000000, -0.061487) 52 Ru ( 0.000000, 0.000000, -0.054311) 53 Ru ( 0.000000, 0.000000, -0.037341) 54 Ru ( 0.000000, 0.000000, 0.545285) 55 Ru ( 0.000000, 0.000000, -0.165635) 56 Ru ( 0.000000, 0.000000, 0.562549) 57 Ru ( 0.000000, 0.000000, -0.070466) 58 Ru ( 0.000000, 0.000000, 0.009858) 59 Ru ( 0.000000, 0.000000, -0.060264) 60 Ru ( 0.000000, 0.000000, -0.148741) 61 Ru ( 0.000000, 0.000000, -0.038107) 62 Ru ( 0.000000, 0.000000, -0.685672) 63 Ru ( 0.000000, 0.000000, -0.157826) 64 Ru ( 0.000000, 0.000000, 0.561891) 65 Ru ( 0.000000, 0.000000, -0.058367) 66 Ru ( 0.000000, 0.000000, 0.010415) 67 Ru ( 0.000000, 0.000000, 0.170841) 68 Ru ( 0.000000, 0.000000, -0.146825) 69 Ru ( 0.000000, 0.000000, -0.703710) 70 O ( 0.000000, 0.000000, -0.041706) 71 O ( 0.000000, 0.000000, -0.041461) 72 Ni ( 0.000000, 0.000000, 1.020247) 73 O ( 0.000000, 0.000000, 0.011925) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +386.644702 Potential: -550.144310 External: +0.000000 XC: -385.222578 Entropy (-ST): -1.617559 Local: +23.652578 -------------------------- Free energy: -526.687168 Extrapolated: -525.878388 Dipole-layer corrected work functions: 5.648295, 6.655774 eV Spin contamination: 3.519710 electrons Fermi level: -6.15203 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.25820 0.24767 -6.16998 0.18158 0 341 -6.18429 0.19331 -6.10833 0.13082 0 342 -6.10731 0.13001 -6.10243 0.12616 0 343 -6.10107 0.12509 -6.02724 0.07435 1 340 -6.23582 0.23267 -6.23140 0.22954 1 341 -6.20786 0.21202 -6.16593 0.17823 1 342 -6.16166 0.17468 -6.09797 0.12268 1 343 -6.15718 0.17095 -6.02931 0.07556 No gap Forces in eV/Ang: 0 O 0.00028 -0.01751 -0.31787 1 O -0.00048 -0.01450 0.44615 2 O -0.46810 0.00008 -0.66445 3 O 0.46757 0.00007 -0.66464 4 O -0.00379 -0.00672 -0.00537 5 O 0.01053 0.07271 0.39889 6 O -0.00588 0.00072 -0.06502 7 O 0.00651 0.00094 -0.06030 8 O 0.00311 -0.01247 0.00012 9 O -0.00223 0.00588 -0.00471 10 O 0.00166 -0.00016 -0.02226 11 O -0.00624 0.00074 -0.01437 12 O 0.00859 0.01735 0.00461 13 O 0.00552 0.00060 -0.00842 14 O 0.00028 0.02076 -0.31760 15 O -0.00056 0.01294 0.44571 16 O -0.47016 -0.00412 -0.66484 17 O 0.46989 -0.00401 -0.66505 18 O -0.00321 0.00940 -0.00413 19 O 0.01012 -0.05539 0.39227 20 O -0.05083 0.00487 -0.04679 21 O 0.05159 0.00498 -0.04174 22 O 0.00465 0.01461 0.00295 23 O 0.00069 -0.00488 0.00041 24 O -0.01215 0.00895 0.00750 25 O 0.00709 0.00241 0.00762 26 O -0.00065 0.01096 0.00851 27 O -0.01130 0.00005 -0.00321 28 O 0.00091 0.03444 -0.00088 29 O 0.00028 0.00079 -0.33514 30 O -0.00097 -0.00033 0.42807 31 O -0.47001 0.00413 -0.66476 32 O 0.46974 0.00401 -0.66501 33 O -0.00064 0.00022 -0.02319 34 O 0.01411 0.00769 0.33270 35 O -0.05133 -0.00177 -0.04614 36 O 0.05204 -0.00213 -0.04145 37 O -0.01441 0.00634 0.03794 38 O -0.02179 0.00087 0.03109 39 O -0.01063 -0.00459 0.00612 40 O 0.00705 0.00049 0.00700 41 O -0.07814 -0.00695 -0.16290 42 O 0.00394 0.00981 0.00803 43 O 0.00643 -0.01670 -0.00187 44 O -0.00012 0.00403 1.50983 45 O -0.00018 -0.00464 1.50980 46 O 0.00002 -0.00032 1.52221 47 Ru 0.00023 -0.00591 1.63758 48 Ru 0.00103 0.00012 -2.45972 49 Ru 0.00239 0.04454 0.31061 50 Ru -0.00360 -0.00270 -0.32034 51 Ru 0.00106 0.00941 -0.01227 52 Ru -0.00568 0.00292 -0.00698 53 Ru -0.00953 -0.07181 0.03930 54 Ru -0.00340 0.00650 -0.00791 55 Ru 0.00026 0.00599 1.63779 56 Ru 0.00080 0.00857 -2.44991 57 Ru 0.00245 -0.03775 0.30582 58 Ru -0.00413 -0.03332 -0.34853 59 Ru -0.00031 -0.00593 -0.00842 60 Ru -0.00094 -0.01766 -0.04534 61 Ru -0.00396 0.06861 0.04789 62 Ru -0.01255 -0.17289 -0.02437 63 Ru 0.00019 -0.00007 1.64073 64 Ru 0.00063 -0.00827 -2.44915 65 Ru 0.00343 0.00335 0.37731 66 Ru -0.00396 0.02956 -0.34797 67 Ru -0.00375 0.00258 0.00475 68 Ru -0.00113 0.01693 -0.04884 69 Ru -0.01187 0.18125 -0.02388 70 O 0.00664 -0.02906 0.04547 71 O 0.00006 0.01954 0.04039 72 Ni -0.00808 -0.00009 -0.00396 73 O -0.00646 0.00663 -0.00807 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198745 0.004757 20.166546 ( 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 -0.002420 0.023623 23.379686 ( 0.0000, 0.0000, 0.0000) 9 O 3.202671 -0.002057 22.733852 ( 0.0000, 0.0000, 0.0000) 10 O 1.249120 1.559561 21.422207 ( 0.0000, 0.0000, 0.0000) 11 O 5.148911 1.558729 21.419910 ( 0.0000, 0.0000, 0.0000) 12 O 0.001982 -0.008784 25.771954 ( 0.0000, 0.0000, 0.0000) 13 O 4.414002 1.556894 24.664430 ( 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 3.198899 3.107392 20.165535 ( 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 -0.003588 3.097752 23.381458 ( 0.0000, 0.0000, 0.0000) 23 O 3.203912 3.117393 22.734970 ( 0.0000, 0.0000, 0.0000) 24 O 1.239977 4.656951 21.414277 ( 0.0000, 0.0000, 0.0000) 25 O 5.160464 4.657772 21.410163 ( 0.0000, 0.0000, 0.0000) 26 O 0.001918 3.124815 25.770985 ( 0.0000, 0.0000, 0.0000) 27 O 4.411769 4.690782 24.703024 ( 0.0000, 0.0000, 0.0000) 28 O 1.981972 4.691624 24.686254 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199909 6.219135 20.170220 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003402 6.220297 23.378212 ( 0.0000, 0.0000, 0.0000) 38 O 3.204904 6.218917 22.552347 ( 0.0000, 0.0000, 0.0000) 39 O 1.240077 7.782306 21.415149 ( 0.0000, 0.0000, 0.0000) 40 O 5.160429 7.781828 21.411578 ( 0.0000, 0.0000, 0.0000) 41 O 0.013537 6.222398 25.962356 ( 0.0000, 0.0000, 0.0000) 42 O 4.410835 7.751893 24.703421 ( 0.0000, 0.0000, 0.0000) 43 O 1.981170 7.751233 24.683930 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001538 0.007948 21.424624 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199670 1.557052 21.470739 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194421 -0.033436 24.893182 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001657 1.558165 24.680912 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001370 3.106699 21.424635 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200890 4.634058 21.443797 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195073 3.151629 24.893668 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000920 4.720164 24.740839 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002197 6.219723 21.413690 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200695 7.804828 21.444154 ( 0.0000, 0.0000, 0.0000) 69 Ru 0.000127 7.722986 24.741463 ( 0.0000, 0.0000, 0.0000) 70 O 3.184172 3.058567 26.583556 ( 0.0000, 0.0000, 0.0000) 71 O 3.174857 0.063086 26.582790 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.198364 6.220986 24.503135 ( 0.0000, 0.0000, 2.8000) 73 O 1.976896 1.561600 24.639058 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:24:44 -2.32 +inf -526.020809 3 1 +1.2437 iter: 2 05:25:40 -2.13 -2.45 -546.017490 3 1 +0.1259 iter: 3 05:26:36 -2.25 -1.48 -525.831815 3 1 +0.5563 iter: 4 05:27:32 -3.01 -2.62 -525.909711 3 1 +0.8024 iter: 5 05:28:28 -3.38 -2.81 -525.907451 3 1 +0.8386 iter: 6 05:29:25 -3.66 -2.90 -525.878689 2 1 +0.9422 iter: 7 05:30:21 -4.12 -3.30 -525.877024 3 1 +0.9683 iter: 8 05:31:17 -4.59 -3.54 -525.904679 2 1 +0.8957 iter: 9 05:32:13 -4.92 -3.06 -525.881774 2 1 +0.9258 iter: 10 05:33:10 -5.22 -3.55 -525.879002 2 1 +0.9583 iter: 11 05:34:06 -5.45 -3.68 -525.880068 2 1 +0.9514 iter: 12 05:35:02 -5.41 -3.74 -525.881338 2 1 +0.9475 iter: 13 05:35:58 -5.32 -3.76 -525.882580 2 1 +0.9235 iter: 14 05:36:54 -5.60 -3.83 -525.880306 2 1 +0.9301 iter: 15 05:37:51 -6.15 -4.07 -525.882055 2 1 +0.9234 iter: 16 05:38:47 -6.67 -4.17 -525.881663 2 1 +0.9199 iter: 17 05:39:43 -6.68 -4.28 -525.881769 2 1 +0.9157 iter: 18 05:40:39 -6.76 -4.39 -525.882469 2 1 +0.9096 iter: 19 05:41:35 -6.78 -4.35 -525.883400 2 1 +0.8969 iter: 20 05:42:31 -6.81 -4.08 -525.882068 2 1 +0.9019 iter: 21 05:43:28 -7.31 -4.43 -525.882331 2 1 +0.9014 iter: 22 05:44:24 -6.95 -4.50 -525.882755 2 1 +0.8937 iter: 23 05:45:20 -6.58 -4.65 -525.883143 1 1 +0.8850 iter: 24 05:46:16 -6.82 -4.70 -525.883525 2 1 +0.8813 iter: 25 05:47:12 -7.14 -4.70 -525.883227 2 1 +0.8815 iter: 26 05:48:08 -7.59 -4.51 -525.883487 1 1 +0.8799 Converged after 26 iterations. Dipole moment: (-60.885251, -52.753859, -0.322134) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.892423) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001134) 1 O ( 0.000000, 0.000000, 0.025109) 2 O ( 0.000000, 0.000000, -0.010778) 3 O ( 0.000000, 0.000000, -0.010785) 4 O ( 0.000000, 0.000000, -0.013270) 5 O ( 0.000000, 0.000000, -0.000613) 6 O ( 0.000000, 0.000000, -0.000465) 7 O ( 0.000000, 0.000000, -0.000460) 8 O ( 0.000000, 0.000000, 0.004404) 9 O ( 0.000000, 0.000000, -0.008111) 10 O ( 0.000000, 0.000000, -0.001537) 11 O ( 0.000000, 0.000000, -0.001685) 12 O ( 0.000000, 0.000000, -0.047438) 13 O ( 0.000000, 0.000000, 0.010988) 14 O ( 0.000000, 0.000000, -0.001212) 15 O ( 0.000000, 0.000000, 0.025143) 16 O ( 0.000000, 0.000000, -0.010775) 17 O ( 0.000000, 0.000000, -0.010785) 18 O ( 0.000000, 0.000000, -0.013478) 19 O ( 0.000000, 0.000000, -0.000603) 20 O ( 0.000000, 0.000000, -0.000763) 21 O ( 0.000000, 0.000000, -0.000752) 22 O ( 0.000000, 0.000000, 0.003974) 23 O ( 0.000000, 0.000000, -0.008115) 24 O ( 0.000000, 0.000000, 0.001096) 25 O ( 0.000000, 0.000000, 0.001148) 26 O ( 0.000000, 0.000000, -0.044149) 27 O ( 0.000000, 0.000000, 0.018693) 28 O ( 0.000000, 0.000000, 0.017881) 29 O ( 0.000000, 0.000000, -0.001305) 30 O ( 0.000000, 0.000000, 0.023878) 31 O ( 0.000000, 0.000000, -0.010751) 32 O ( 0.000000, 0.000000, -0.010766) 33 O ( 0.000000, 0.000000, -0.011652) 34 O ( 0.000000, 0.000000, 0.003561) 35 O ( 0.000000, 0.000000, -0.000765) 36 O ( 0.000000, 0.000000, -0.000742) 37 O ( 0.000000, 0.000000, -0.039743) 38 O ( 0.000000, 0.000000, 0.041868) 39 O ( 0.000000, 0.000000, 0.001131) 40 O ( 0.000000, 0.000000, 0.001183) 41 O ( 0.000000, 0.000000, -0.193189) 42 O ( 0.000000, 0.000000, 0.018392) 43 O ( 0.000000, 0.000000, 0.017311) 44 O ( 0.000000, 0.000000, 0.137633) 45 O ( 0.000000, 0.000000, 0.137691) 46 O ( 0.000000, 0.000000, 0.137728) 47 Ru ( 0.000000, 0.000000, -0.163508) 48 Ru ( 0.000000, 0.000000, 0.570331) 49 Ru ( 0.000000, 0.000000, -0.069232) 50 Ru ( 0.000000, 0.000000, 0.064077) 51 Ru ( 0.000000, 0.000000, -0.058982) 52 Ru ( 0.000000, 0.000000, -0.052385) 53 Ru ( 0.000000, 0.000000, -0.033176) 54 Ru ( 0.000000, 0.000000, 0.548243) 55 Ru ( 0.000000, 0.000000, -0.164089) 56 Ru ( 0.000000, 0.000000, 0.560625) 57 Ru ( 0.000000, 0.000000, -0.069063) 58 Ru ( 0.000000, 0.000000, 0.009416) 59 Ru ( 0.000000, 0.000000, -0.058155) 60 Ru ( 0.000000, 0.000000, -0.157395) 61 Ru ( 0.000000, 0.000000, -0.033709) 62 Ru ( 0.000000, 0.000000, -0.761715) 63 Ru ( 0.000000, 0.000000, -0.155393) 64 Ru ( 0.000000, 0.000000, 0.559950) 65 Ru ( 0.000000, 0.000000, -0.058153) 66 Ru ( 0.000000, 0.000000, 0.009927) 67 Ru ( 0.000000, 0.000000, 0.179043) 68 Ru ( 0.000000, 0.000000, -0.154755) 69 Ru ( 0.000000, 0.000000, -0.777292) 70 O ( 0.000000, 0.000000, -0.039833) 71 O ( 0.000000, 0.000000, -0.039712) 72 Ni ( 0.000000, 0.000000, 1.022161) 73 O ( 0.000000, 0.000000, 0.011112) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +388.048578 Potential: -551.247652 External: +0.000000 XC: -385.512855 Entropy (-ST): -1.619356 Local: +23.638121 -------------------------- Free energy: -526.693164 Extrapolated: -525.883487 Dipole-layer corrected work functions: 5.649815, 6.627142 eV Spin contamination: 3.752419 electrons Fermi level: -6.13848 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.24106 0.24537 -6.16215 0.18630 0 341 -6.17033 0.19299 -6.10263 0.13711 0 342 -6.09404 0.13023 -6.08812 0.12557 0 343 -6.04489 0.09391 -6.01958 0.07782 1 340 -6.22310 0.23326 -6.22561 0.23501 1 341 -6.19951 0.21601 -6.15249 0.17832 1 342 -6.14742 0.17411 -6.08606 0.12396 1 343 -6.08815 0.12559 -6.01515 0.07520 No gap Forces in eV/Ang: 0 O 0.00028 -0.01788 -0.31871 1 O -0.00028 -0.01390 0.44842 2 O -0.46746 0.00009 -0.66600 3 O 0.46698 0.00007 -0.66613 4 O -0.00184 0.00494 -0.02644 5 O 0.00847 0.07295 0.38656 6 O -0.00661 0.00073 -0.06350 7 O 0.00676 0.00097 -0.05920 8 O -0.00117 -0.02810 0.02798 9 O -0.00180 0.00378 0.03989 10 O 0.02441 -0.00228 -0.02613 11 O -0.01476 0.00044 -0.02192 12 O 0.00827 -0.03745 0.01416 13 O 0.04255 -0.00007 -0.01881 14 O 0.00028 0.02141 -0.31847 15 O -0.00043 0.01214 0.44793 16 O -0.46943 -0.00407 -0.66646 17 O 0.46923 -0.00406 -0.66665 18 O -0.00119 -0.00341 -0.02570 19 O 0.00817 -0.05497 0.38020 20 O -0.05086 0.00527 -0.04701 21 O 0.05153 0.00593 -0.04237 22 O 0.00023 0.02936 0.02024 23 O -0.00173 -0.00497 0.03618 24 O -0.00637 0.00246 0.00995 25 O 0.00319 -0.00056 0.01195 26 O 0.00213 0.05465 0.00489 27 O 0.10151 0.00862 0.02142 28 O -0.06247 0.00257 0.00594 29 O 0.00020 0.00066 -0.33531 30 O -0.00096 -0.00025 0.42945 31 O -0.46924 0.00408 -0.66634 32 O 0.46907 0.00406 -0.66658 33 O -0.00223 0.00067 -0.02978 34 O 0.01319 0.00799 0.35633 35 O -0.05150 -0.00198 -0.04615 36 O 0.05205 -0.00286 -0.04204 37 O 0.00085 -0.00077 0.02098 38 O -0.04551 0.00507 0.17868 39 O -0.00564 0.00406 0.00922 40 O 0.00341 0.00180 0.00863 41 O -0.05179 -0.01226 -0.06940 42 O 0.10807 0.00252 0.02860 43 O -0.05560 0.01342 -0.00231 44 O -0.00014 0.00425 1.50777 45 O -0.00020 -0.00489 1.50782 46 O 0.00004 -0.00035 1.52010 47 Ru 0.00016 -0.00616 1.63343 48 Ru 0.00095 0.00010 -2.46375 49 Ru 0.00127 0.04075 0.30158 50 Ru -0.00178 -0.00294 -0.32974 51 Ru 0.00495 0.00828 -0.01087 52 Ru -0.00509 0.00322 0.01610 53 Ru 0.00244 -0.16780 0.04815 54 Ru -0.00480 0.01073 -0.02242 55 Ru 0.00019 0.00624 1.63371 56 Ru 0.00072 0.00954 -2.45505 57 Ru 0.00152 -0.03318 0.29592 58 Ru -0.00334 -0.02204 -0.34786 59 Ru 0.00250 -0.00258 -0.00621 60 Ru -0.00115 0.00194 -0.08757 61 Ru 0.00554 0.16095 0.05771 62 Ru -0.02543 -0.22405 -0.05951 63 Ru 0.00016 -0.00007 1.63694 64 Ru 0.00047 -0.00918 -2.45413 65 Ru 0.00296 0.00304 0.37842 66 Ru -0.00305 0.01817 -0.34799 67 Ru -0.00281 0.00371 0.01478 68 Ru -0.00321 -0.00401 -0.09265 69 Ru -0.01195 0.23872 -0.05964 70 O -0.01443 -0.03733 0.01325 71 O -0.00048 0.00528 0.02235 72 Ni -0.00761 0.00880 0.04187 73 O -0.05232 0.00022 -0.01952 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198423 0.004692 20.166445 ( 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 -0.002182 0.023559 23.378346 ( 0.0000, 0.0000, 0.0000) 9 O 3.201992 -0.001075 22.732455 ( 0.0000, 0.0000, 0.0000) 10 O 1.248506 1.559668 21.421032 ( 0.0000, 0.0000, 0.0000) 11 O 5.148446 1.558895 21.419203 ( 0.0000, 0.0000, 0.0000) 12 O 0.001810 -0.004390 25.775532 ( 0.0000, 0.0000, 0.0000) 13 O 4.414047 1.557038 24.664284 ( 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 3.198619 3.107626 20.165334 ( 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 -0.003484 3.098493 23.380410 ( 0.0000, 0.0000, 0.0000) 23 O 3.203646 3.116577 22.733794 ( 0.0000, 0.0000, 0.0000) 24 O 1.239375 4.657683 21.414217 ( 0.0000, 0.0000, 0.0000) 25 O 5.160529 4.658424 21.410314 ( 0.0000, 0.0000, 0.0000) 26 O 0.001762 3.121631 25.774371 ( 0.0000, 0.0000, 0.0000) 27 O 4.410424 4.687179 24.702765 ( 0.0000, 0.0000, 0.0000) 28 O 1.983008 4.689749 24.689493 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199947 6.219167 20.169924 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003204 6.220551 23.383581 ( 0.0000, 0.0000, 0.0000) 38 O 3.204599 6.218895 22.551129 ( 0.0000, 0.0000, 0.0000) 39 O 1.239512 7.781833 21.415054 ( 0.0000, 0.0000, 0.0000) 40 O 5.160449 7.781490 21.411868 ( 0.0000, 0.0000, 0.0000) 41 O 0.010639 6.222403 25.949104 ( 0.0000, 0.0000, 0.0000) 42 O 4.409758 7.755517 24.702698 ( 0.0000, 0.0000, 0.0000) 43 O 1.982375 7.754263 24.687029 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001082 0.008002 21.422715 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198909 1.557241 21.470028 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194122 -0.032686 24.897369 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001764 1.558638 24.680364 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000878 3.106909 21.422809 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200731 4.633328 21.442704 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195228 3.151176 24.898470 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000831 4.710330 24.740777 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001911 6.219899 21.415624 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200487 7.805573 21.442961 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000269 7.733735 24.741477 ( 0.0000, 0.0000, 0.0000) 70 O 3.185687 3.056860 26.587814 ( 0.0000, 0.0000, 0.0000) 71 O 3.175296 0.065396 26.586711 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.197981 6.221018 24.497431 ( 0.0000, 0.0000, 2.8000) 73 O 1.976997 1.562179 24.639523 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:50:18 -2.60 +inf -526.031504 3 1 +0.5866 iter: 2 05:51:15 -2.45 -2.59 -538.917075 3 1 +1.5010 iter: 3 05:52:11 -2.53 -1.53 -525.780998 3 1 +1.2401 iter: 4 05:53:07 -3.10 -2.80 -525.895268 3 1 +0.8612 iter: 5 05:54:03 -3.60 -2.95 -525.894345 2 1 +0.8011 iter: 6 05:55:00 -4.03 -3.30 -525.884343 3 1 +0.8022 iter: 7 05:55:56 -4.58 -3.61 -525.886931 2 1 +0.8018 iter: 8 05:56:52 -4.97 -3.61 -525.887325 2 1 +0.7908 iter: 9 05:57:48 -5.43 -3.68 -525.885118 2 1 +0.8037 iter: 10 05:58:45 -5.54 -3.48 -525.891619 2 1 +0.7745 iter: 11 05:59:41 -5.46 -3.69 -525.895476 1 1 +0.7467 iter: 12 06:00:37 -5.72 -3.49 -525.894449 2 1 +0.7325 iter: 13 06:01:33 -6.05 -3.49 -525.892028 2 1 +0.7437 iter: 14 06:02:29 -5.88 -3.75 -525.892984 2 1 +0.7348 iter: 15 06:03:25 -5.84 -3.70 -525.890632 2 1 +0.7328 iter: 16 06:04:22 -6.13 -4.18 -525.891087 2 1 +0.7291 iter: 17 06:05:18 -6.36 -4.18 -525.890294 2 1 +0.7288 iter: 18 06:06:14 -6.81 -4.45 -525.891196 2 1 +0.7246 iter: 19 06:07:10 -7.18 -4.48 -525.890956 2 1 +0.7228 iter: 20 06:08:06 -7.50 -4.57 -525.891108 2 1 +0.7220 Converged after 20 iterations. Dipole moment: (-60.677063, -53.326163, -0.316940) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.737960) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001047) 1 O ( 0.000000, 0.000000, 0.025078) 2 O ( 0.000000, 0.000000, -0.010749) 3 O ( 0.000000, 0.000000, -0.010755) 4 O ( 0.000000, 0.000000, -0.013398) 5 O ( 0.000000, 0.000000, -0.000574) 6 O ( 0.000000, 0.000000, -0.000447) 7 O ( 0.000000, 0.000000, -0.000446) 8 O ( 0.000000, 0.000000, 0.002255) 9 O ( 0.000000, 0.000000, -0.008731) 10 O ( 0.000000, 0.000000, -0.001447) 11 O ( 0.000000, 0.000000, -0.001576) 12 O ( 0.000000, 0.000000, -0.058056) 13 O ( 0.000000, 0.000000, 0.010838) 14 O ( 0.000000, 0.000000, -0.001122) 15 O ( 0.000000, 0.000000, 0.025116) 16 O ( 0.000000, 0.000000, -0.010725) 17 O ( 0.000000, 0.000000, -0.010733) 18 O ( 0.000000, 0.000000, -0.013656) 19 O ( 0.000000, 0.000000, -0.000560) 20 O ( 0.000000, 0.000000, -0.000761) 21 O ( 0.000000, 0.000000, -0.000751) 22 O ( 0.000000, 0.000000, 0.001808) 23 O ( 0.000000, 0.000000, -0.008775) 24 O ( 0.000000, 0.000000, 0.001368) 25 O ( 0.000000, 0.000000, 0.001414) 26 O ( 0.000000, 0.000000, -0.055039) 27 O ( 0.000000, 0.000000, 0.018814) 28 O ( 0.000000, 0.000000, 0.018103) 29 O ( 0.000000, 0.000000, -0.001171) 30 O ( 0.000000, 0.000000, 0.023783) 31 O ( 0.000000, 0.000000, -0.010701) 32 O ( 0.000000, 0.000000, -0.010713) 33 O ( 0.000000, 0.000000, -0.011696) 34 O ( 0.000000, 0.000000, 0.003544) 35 O ( 0.000000, 0.000000, -0.000765) 36 O ( 0.000000, 0.000000, -0.000744) 37 O ( 0.000000, 0.000000, -0.040641) 38 O ( 0.000000, 0.000000, 0.041336) 39 O ( 0.000000, 0.000000, 0.001391) 40 O ( 0.000000, 0.000000, 0.001442) 41 O ( 0.000000, 0.000000, -0.209001) 42 O ( 0.000000, 0.000000, 0.018473) 43 O ( 0.000000, 0.000000, 0.017572) 44 O ( 0.000000, 0.000000, 0.137705) 45 O ( 0.000000, 0.000000, 0.137771) 46 O ( 0.000000, 0.000000, 0.137736) 47 Ru ( 0.000000, 0.000000, -0.162973) 48 Ru ( 0.000000, 0.000000, 0.570760) 49 Ru ( 0.000000, 0.000000, -0.068841) 50 Ru ( 0.000000, 0.000000, 0.064122) 51 Ru ( 0.000000, 0.000000, -0.054105) 52 Ru ( 0.000000, 0.000000, -0.052509) 53 Ru ( 0.000000, 0.000000, -0.030300) 54 Ru ( 0.000000, 0.000000, 0.543271) 55 Ru ( 0.000000, 0.000000, -0.163557) 56 Ru ( 0.000000, 0.000000, 0.560745) 57 Ru ( 0.000000, 0.000000, -0.068589) 58 Ru ( 0.000000, 0.000000, 0.009060) 59 Ru ( 0.000000, 0.000000, -0.053494) 60 Ru ( 0.000000, 0.000000, -0.162708) 61 Ru ( 0.000000, 0.000000, -0.030697) 62 Ru ( 0.000000, 0.000000, -0.817007) 63 Ru ( 0.000000, 0.000000, -0.154302) 64 Ru ( 0.000000, 0.000000, 0.560051) 65 Ru ( 0.000000, 0.000000, -0.058611) 66 Ru ( 0.000000, 0.000000, 0.009556) 67 Ru ( 0.000000, 0.000000, 0.186490) 68 Ru ( 0.000000, 0.000000, -0.159493) 69 Ru ( 0.000000, 0.000000, -0.830686) 70 O ( 0.000000, 0.000000, -0.038513) 71 O ( 0.000000, 0.000000, -0.038459) 72 Ni ( 0.000000, 0.000000, 1.036225) 73 O ( 0.000000, 0.000000, 0.010903) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +389.069301 Potential: -552.064037 External: +0.000000 XC: -385.721282 Entropy (-ST): -1.616130 Local: +23.632974 -------------------------- Free energy: -526.699173 Extrapolated: -525.891108 Dipole-layer corrected work functions: 5.649075, 6.610645 eV Spin contamination: 3.922361 electrons Fermi level: -6.12986 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.23129 0.24462 -6.15831 0.19022 0 341 -6.16190 0.19314 -6.09842 0.14068 0 342 -6.08703 0.13151 -6.07942 0.12550 0 343 -6.02537 0.08674 -6.01376 0.07950 1 340 -6.21445 0.23324 -6.21957 0.23678 1 341 -6.19590 0.21978 -6.14410 0.17851 1 342 -6.13915 0.17441 -6.07839 0.12470 1 343 -6.04058 0.09684 -6.01929 0.08289 No gap Forces in eV/Ang: 0 O 0.00021 -0.01761 -0.31762 1 O -0.00014 -0.01399 0.44463 2 O -0.46868 0.00009 -0.66573 3 O 0.46825 0.00007 -0.66586 4 O -0.00066 0.01254 -0.04013 5 O 0.00608 0.07268 0.37239 6 O -0.00728 0.00066 -0.06147 7 O 0.00755 0.00095 -0.05844 8 O -0.00129 -0.02762 0.03943 9 O -0.00367 -0.00410 0.04314 10 O 0.02430 -0.00122 -0.02119 11 O -0.01190 0.00051 -0.02057 12 O 0.00585 -0.03058 0.02994 13 O 0.03759 0.00049 -0.01657 14 O 0.00023 0.02143 -0.31735 15 O -0.00033 0.01212 0.44424 16 O -0.47052 -0.00412 -0.66605 17 O 0.47038 -0.00418 -0.66623 18 O -0.00038 -0.01164 -0.03841 19 O 0.00597 -0.05387 0.36632 20 O -0.05073 0.00477 -0.04752 21 O 0.05152 0.00601 -0.04356 22 O 0.00061 0.03032 0.02708 23 O -0.00655 0.00205 0.03772 24 O -0.00048 0.00160 0.00567 25 O -0.00221 0.00009 0.00709 26 O 0.00083 0.03881 0.01927 27 O 0.11538 0.02237 0.02961 28 O -0.06835 -0.02064 0.01602 29 O 0.00010 0.00063 -0.33686 30 O -0.00099 -0.00021 0.42529 31 O -0.47032 0.00413 -0.66593 32 O 0.47021 0.00418 -0.66616 33 O -0.00327 0.00036 -0.03922 34 O 0.01156 0.00878 0.37102 35 O -0.05148 -0.00131 -0.04634 36 O 0.05213 -0.00278 -0.04311 37 O 0.01193 -0.00298 -0.03540 38 O -0.04503 0.00642 0.14236 39 O -0.00096 0.00596 0.00484 40 O -0.00185 0.00237 0.00187 41 O -0.06601 0.00010 -0.09456 42 O 0.10138 0.00472 0.04001 43 O -0.07091 0.02532 0.00003 44 O -0.00013 0.00445 1.50981 45 O -0.00020 -0.00512 1.50992 46 O 0.00005 -0.00037 1.52211 47 Ru 0.00013 -0.00620 1.63539 48 Ru 0.00084 0.00007 -2.46346 49 Ru 0.00130 0.04156 0.29750 50 Ru -0.00136 -0.00304 -0.33689 51 Ru 0.00701 0.01119 -0.00031 52 Ru -0.00036 0.00200 0.03605 53 Ru 0.01078 -0.15736 0.04243 54 Ru -0.00176 0.00753 -0.05877 55 Ru 0.00017 0.00629 1.63569 56 Ru 0.00065 0.00946 -2.45393 57 Ru 0.00151 -0.03346 0.29074 58 Ru -0.00312 -0.01618 -0.34796 59 Ru 0.00580 -0.00577 0.00401 60 Ru -0.00460 0.02262 -0.06866 61 Ru 0.00110 0.15461 0.03889 62 Ru -0.02311 -0.17072 -0.05772 63 Ru 0.00013 -0.00008 1.63990 64 Ru 0.00035 -0.00905 -2.45289 65 Ru 0.00306 0.00299 0.37364 66 Ru -0.00284 0.01198 -0.34830 67 Ru -0.00072 0.00313 0.03038 68 Ru -0.00616 -0.02464 -0.07307 69 Ru -0.00201 0.18637 -0.05373 70 O -0.02280 -0.04303 0.00277 71 O 0.00260 0.00153 0.00635 72 Ni 0.00001 0.01351 0.08144 73 O -0.05561 -0.00211 -0.01788 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197552 0.004853 20.165138 ( 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 -0.001547 0.022890 23.375650 ( 0.0000, 0.0000, 0.0000) 9 O 3.200049 0.001293 22.729484 ( 0.0000, 0.0000, 0.0000) 10 O 1.247225 1.559966 21.417549 ( 0.0000, 0.0000, 0.0000) 11 O 5.147092 1.559350 21.416944 ( 0.0000, 0.0000, 0.0000) 12 O 0.001433 0.007290 25.786319 ( 0.0000, 0.0000, 0.0000) 13 O 4.414574 1.557448 24.663681 ( 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 3.197860 3.107946 20.163830 ( 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 -0.003146 3.101062 23.378194 ( 0.0000, 0.0000, 0.0000) 23 O 3.202702 3.114591 22.731314 ( 0.0000, 0.0000, 0.0000) 24 O 1.237827 4.659732 21.414084 ( 0.0000, 0.0000, 0.0000) 25 O 5.160579 4.660220 21.410754 ( 0.0000, 0.0000, 0.0000) 26 O 0.001303 3.113225 25.784466 ( 0.0000, 0.0000, 0.0000) 27 O 4.408636 4.678578 24.702818 ( 0.0000, 0.0000, 0.0000) 28 O 1.984800 4.684409 24.698583 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199955 6.219244 20.168177 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002199 6.221157 23.396137 ( 0.0000, 0.0000, 0.0000) 38 O 3.202985 6.218979 22.548835 ( 0.0000, 0.0000, 0.0000) 39 O 1.238034 7.780662 21.414804 ( 0.0000, 0.0000, 0.0000) 40 O 5.160390 7.780634 21.412545 ( 0.0000, 0.0000, 0.0000) 41 O 0.001081 6.222811 25.910265 ( 0.0000, 0.0000, 0.0000) 42 O 4.408114 7.765117 24.701783 ( 0.0000, 0.0000, 0.0000) 43 O 1.984462 7.762729 24.695366 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000022 0.008490 21.417776 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196976 1.557766 21.469124 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193623 -0.033074 24.909335 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002015 1.559982 24.676845 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000262 3.107216 21.418169 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200135 4.632260 21.439123 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195496 3.152419 24.911693 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000249 4.681992 24.739634 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001162 6.220425 21.421739 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199757 7.806674 21.439034 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.001168 7.764840 24.740718 ( 0.0000, 0.0000, 0.0000) 70 O 3.189194 3.051153 26.599371 ( 0.0000, 0.0000, 0.0000) 71 O 3.176618 0.071701 26.597232 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.197101 6.221416 24.484921 ( 0.0000, 0.0000, 2.8000) 73 O 1.976355 1.563680 24.640516 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:10:15 -1.73 +inf -526.021143 3 1 +0.5321 iter: 2 06:11:11 -2.30 -2.62 -532.492145 3 1 +1.6858 iter: 3 06:12:08 -2.56 -1.65 -525.793260 3 1 +1.0035 iter: 4 06:13:04 -3.08 -3.02 -525.972353 2 1 +0.6359 iter: 5 06:14:00 -3.57 -2.68 -525.908191 3 1 +0.5647 iter: 6 06:14:56 -3.96 -3.05 -525.897644 2 1 +0.6051 iter: 7 06:15:52 -4.48 -3.17 -525.894764 3 1 +0.5765 iter: 8 06:16:49 -4.87 -3.30 -525.893942 2 1 +0.5805 iter: 9 06:17:45 -4.98 -3.26 -525.911903 2 1 +0.5457 iter: 10 06:18:41 -5.08 -3.12 -525.895493 2 1 +0.5507 iter: 11 06:19:37 -4.83 -3.45 -525.906673 2 1 +0.5413 iter: 12 06:20:33 -5.11 -3.40 -525.908215 2 1 +0.5246 iter: 13 06:21:29 -5.19 -3.38 -525.899470 2 1 +0.5246 iter: 14 06:22:26 -5.38 -3.86 -525.901157 2 1 +0.5298 iter: 15 06:23:22 -5.65 -3.65 -525.903933 2 1 +0.5129 iter: 16 06:24:18 -6.04 -3.82 -525.902699 2 1 +0.5078 iter: 17 06:25:15 -6.29 -4.13 -525.902672 2 1 +0.5049 iter: 18 06:26:11 -6.52 -4.17 -525.903920 2 1 +0.4990 iter: 19 06:27:07 -6.67 -4.17 -525.902913 2 1 +0.4941 iter: 20 06:28:03 -6.58 -4.21 -525.903771 2 1 +0.4910 iter: 21 06:28:59 -6.58 -4.18 -525.905249 2 1 +0.4815 iter: 22 06:29:56 -6.41 -4.05 -525.904367 2 1 +0.4761 iter: 23 06:30:52 -6.36 -4.41 -525.904895 2 1 +0.4692 iter: 24 06:31:48 -6.60 -4.52 -525.905288 2 1 +0.4651 iter: 25 06:32:44 -6.95 -4.53 -525.905619 1 1 +0.4626 iter: 26 06:33:40 -7.21 -4.67 -525.905633 2 1 +0.4594 iter: 27 06:34:36 -7.22 -4.66 -525.905778 2 1 +0.4580 iter: 28 06:35:33 -7.21 -4.52 -525.906335 2 1 +0.4544 iter: 29 06:36:29 -7.32 -4.79 -525.906276 2 1 +0.4507 iter: 30 06:37:25 -6.80 -4.83 -525.907238 2 1 +0.4432 iter: 31 06:38:22 -6.74 -4.78 -525.907349 2 1 +0.4374 iter: 32 06:39:18 -6.94 -4.95 -525.907449 2 1 +0.4342 iter: 33 06:40:14 -7.41 -5.03 -525.907376 2 1 +0.4336 Converged after 33 iterations. Dipole moment: (-60.019544, -54.652552, -0.309494) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.441756) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000595) 1 O ( 0.000000, 0.000000, 0.025033) 2 O ( 0.000000, 0.000000, -0.010583) 3 O ( 0.000000, 0.000000, -0.010588) 4 O ( 0.000000, 0.000000, -0.014046) 5 O ( 0.000000, 0.000000, -0.000298) 6 O ( 0.000000, 0.000000, -0.000337) 7 O ( 0.000000, 0.000000, -0.000347) 8 O ( 0.000000, 0.000000, -0.004482) 9 O ( 0.000000, 0.000000, -0.010764) 10 O ( 0.000000, 0.000000, -0.000799) 11 O ( 0.000000, 0.000000, -0.000836) 12 O ( 0.000000, 0.000000, -0.091601) 13 O ( 0.000000, 0.000000, 0.010139) 14 O ( 0.000000, 0.000000, -0.000671) 15 O ( 0.000000, 0.000000, 0.025082) 16 O ( 0.000000, 0.000000, -0.010495) 17 O ( 0.000000, 0.000000, -0.010498) 18 O ( 0.000000, 0.000000, -0.014461) 19 O ( 0.000000, 0.000000, -0.000297) 20 O ( 0.000000, 0.000000, -0.000706) 21 O ( 0.000000, 0.000000, -0.000701) 22 O ( 0.000000, 0.000000, -0.004882) 23 O ( 0.000000, 0.000000, -0.010862) 24 O ( 0.000000, 0.000000, 0.002345) 25 O ( 0.000000, 0.000000, 0.002354) 26 O ( 0.000000, 0.000000, -0.088605) 27 O ( 0.000000, 0.000000, 0.021082) 28 O ( 0.000000, 0.000000, 0.020896) 29 O ( 0.000000, 0.000000, -0.000774) 30 O ( 0.000000, 0.000000, 0.023541) 31 O ( 0.000000, 0.000000, -0.010473) 32 O ( 0.000000, 0.000000, -0.010478) 33 O ( 0.000000, 0.000000, -0.011816) 34 O ( 0.000000, 0.000000, 0.003005) 35 O ( 0.000000, 0.000000, -0.000713) 36 O ( 0.000000, 0.000000, -0.000697) 37 O ( 0.000000, 0.000000, -0.038574) 38 O ( 0.000000, 0.000000, 0.040897) 39 O ( 0.000000, 0.000000, 0.002345) 40 O ( 0.000000, 0.000000, 0.002369) 41 O ( 0.000000, 0.000000, -0.240898) 42 O ( 0.000000, 0.000000, 0.020566) 43 O ( 0.000000, 0.000000, 0.020340) 44 O ( 0.000000, 0.000000, 0.138018) 45 O ( 0.000000, 0.000000, 0.138097) 46 O ( 0.000000, 0.000000, 0.137738) 47 Ru ( 0.000000, 0.000000, -0.159701) 48 Ru ( 0.000000, 0.000000, 0.571146) 49 Ru ( 0.000000, 0.000000, -0.066786) 50 Ru ( 0.000000, 0.000000, 0.061225) 51 Ru ( 0.000000, 0.000000, -0.025637) 52 Ru ( 0.000000, 0.000000, -0.060512) 53 Ru ( 0.000000, 0.000000, -0.022005) 54 Ru ( 0.000000, 0.000000, 0.459153) 55 Ru ( 0.000000, 0.000000, -0.160341) 56 Ru ( 0.000000, 0.000000, 0.560326) 57 Ru ( 0.000000, 0.000000, -0.066229) 58 Ru ( 0.000000, 0.000000, 0.008643) 59 Ru ( 0.000000, 0.000000, -0.025722) 60 Ru ( 0.000000, 0.000000, -0.180931) 61 Ru ( 0.000000, 0.000000, -0.022583) 62 Ru ( 0.000000, 0.000000, -0.918145) 63 Ru ( 0.000000, 0.000000, -0.149731) 64 Ru ( 0.000000, 0.000000, 0.559591) 65 Ru ( 0.000000, 0.000000, -0.058958) 66 Ru ( 0.000000, 0.000000, 0.009073) 67 Ru ( 0.000000, 0.000000, 0.202208) 68 Ru ( 0.000000, 0.000000, -0.175922) 69 Ru ( 0.000000, 0.000000, -0.930292) 70 O ( 0.000000, 0.000000, -0.034667) 71 O ( 0.000000, 0.000000, -0.034467) 72 Ni ( 0.000000, 0.000000, 1.096425) 73 O ( 0.000000, 0.000000, 0.010098) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +391.623974 Potential: -554.159071 External: +0.000000 XC: -386.199334 Entropy (-ST): -1.600430 Local: +23.627271 -------------------------- Free energy: -526.707591 Extrapolated: -525.907376 Dipole-layer corrected work functions: 5.649286, 6.588262 eV Spin contamination: 4.207747 electrons Fermi level: -6.11877 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.21833 0.24340 -6.15163 0.19381 0 341 -6.14998 0.19246 -6.09155 0.14412 0 342 -6.08239 0.13667 -6.06626 0.12388 0 343 -6.01512 0.08727 -6.00680 0.08202 1 340 -6.20438 0.23395 -6.20594 0.23503 1 341 -6.19556 0.22768 -6.13136 0.17714 1 342 -6.12868 0.17491 -6.09941 0.15058 1 343 -6.02665 0.09490 -6.05579 0.11585 No gap Forces in eV/Ang: 0 O 0.00004 -0.01348 -0.31579 1 O 0.00019 -0.01491 0.44108 2 O -0.46884 0.00009 -0.66496 3 O 0.46855 0.00006 -0.66502 4 O 0.00063 0.01165 -0.03595 5 O 0.00177 0.07509 0.34915 6 O -0.00782 0.00054 -0.06004 7 O 0.00792 0.00099 -0.05908 8 O -0.00375 -0.06272 0.09675 9 O -0.00656 -0.02142 0.01928 10 O 0.02815 -0.00013 -0.00577 11 O -0.01087 0.00134 -0.01043 12 O -0.00728 -0.05832 0.03917 13 O 0.03420 0.00402 -0.01032 14 O 0.00008 0.01806 -0.31528 15 O -0.00007 0.01270 0.44102 16 O -0.47024 -0.00423 -0.66514 17 O 0.47021 -0.00442 -0.66526 18 O 0.00029 -0.01383 -0.03182 19 O 0.00204 -0.05366 0.34433 20 O -0.04927 0.00416 -0.04818 21 O 0.04995 0.00645 -0.04567 22 O -0.00104 0.06556 0.07831 23 O -0.01678 0.01696 0.01249 24 O 0.00805 0.00003 -0.00139 25 O -0.00980 0.00348 0.00488 26 O -0.00691 0.01921 0.04911 27 O 0.10183 -0.01152 0.02728 28 O -0.07828 -0.07357 0.03725 29 O -0.00008 0.00071 -0.33570 30 O -0.00108 -0.00014 0.42138 31 O -0.46997 0.00426 -0.66502 32 O 0.47001 0.00445 -0.66518 33 O -0.00806 -0.00037 -0.03836 34 O 0.00759 0.01064 0.39393 35 O -0.05031 -0.00021 -0.04642 36 O 0.05085 -0.00285 -0.04494 37 O 0.00855 0.01007 -0.16129 38 O -0.03565 0.00781 0.12458 39 O 0.00426 0.00897 -0.00158 40 O -0.00952 0.00279 -0.00274 41 O -0.00707 -0.00542 -0.11205 42 O 0.05962 0.05589 0.04244 43 O -0.09077 0.04447 0.01280 44 O -0.00008 0.00459 1.50899 45 O -0.00016 -0.00533 1.50926 46 O 0.00004 -0.00043 1.52152 47 Ru 0.00006 -0.00641 1.63420 48 Ru 0.00049 -0.00005 -2.46257 49 Ru 0.00025 0.04298 0.28234 50 Ru 0.00018 -0.00310 -0.34807 51 Ru 0.00972 -0.01491 0.01040 52 Ru 0.01139 -0.00283 0.08459 53 Ru 0.02914 -0.07358 0.01716 54 Ru -0.00028 -0.00050 -0.11059 55 Ru 0.00011 0.00650 1.63447 56 Ru 0.00048 0.00920 -2.45095 57 Ru 0.00050 -0.03329 0.27380 58 Ru -0.00215 0.01040 -0.34237 59 Ru 0.01035 0.01847 0.00797 60 Ru -0.00912 0.02703 -0.00130 61 Ru 0.00552 0.08499 -0.00041 62 Ru -0.01404 0.21522 -0.08841 63 Ru 0.00003 -0.00010 1.63998 64 Ru 0.00008 -0.00860 -2.44958 65 Ru 0.00337 0.00276 0.35573 66 Ru -0.00184 -0.01575 -0.34368 67 Ru 0.00623 0.00048 0.07937 68 Ru -0.01034 -0.02486 -0.00232 69 Ru 0.01064 -0.23729 -0.09015 70 O -0.02145 -0.07178 0.00159 71 O 0.01019 0.01725 0.00693 72 Ni 0.01070 0.02092 0.15916 73 O -0.05958 -0.00585 -0.01245 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197944 0.004998 20.164877 ( 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 -0.001900 0.022134 23.378334 ( 0.0000, 0.0000, 0.0000) 9 O 3.200862 0.000024 22.731834 ( 0.0000, 0.0000, 0.0000) 10 O 1.248477 1.559791 21.418712 ( 0.0000, 0.0000, 0.0000) 11 O 5.147436 1.559153 21.417546 ( 0.0000, 0.0000, 0.0000) 12 O 0.001665 0.000488 25.781990 ( 0.0000, 0.0000, 0.0000) 13 O 4.415341 1.557286 24.663539 ( 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 3.198208 3.107590 20.163725 ( 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 -0.003306 3.100977 23.380315 ( 0.0000, 0.0000, 0.0000) 23 O 3.202939 3.115610 22.733297 ( 0.0000, 0.0000, 0.0000) 24 O 1.238531 4.658821 21.414316 ( 0.0000, 0.0000, 0.0000) 25 O 5.160525 4.659402 21.410792 ( 0.0000, 0.0000, 0.0000) 26 O 0.001466 3.118399 25.780405 ( 0.0000, 0.0000, 0.0000) 27 O 4.412102 4.682984 24.703600 ( 0.0000, 0.0000, 0.0000) 28 O 1.982143 4.686692 24.694561 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199831 6.219213 20.168125 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002470 6.220944 23.388778 ( 0.0000, 0.0000, 0.0000) 38 O 3.202556 6.219090 22.553953 ( 0.0000, 0.0000, 0.0000) 39 O 1.238676 7.781356 21.415076 ( 0.0000, 0.0000, 0.0000) 40 O 5.160400 7.781093 21.412335 ( 0.0000, 0.0000, 0.0000) 41 O 0.004492 6.222516 25.926329 ( 0.0000, 0.0000, 0.0000) 42 O 4.411403 7.761009 24.703273 ( 0.0000, 0.0000, 0.0000) 43 O 1.981820 7.759212 24.691423 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000711 0.008394 21.420088 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197931 1.557546 21.470645 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194144 -0.036561 24.904555 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001963 1.559511 24.676774 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000439 3.107061 21.420409 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200299 4.633225 21.439317 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195464 3.155457 24.906229 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000047 4.693405 24.738404 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001531 6.220245 21.419747 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199946 7.805692 21.439288 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000842 7.752141 24.739323 ( 0.0000, 0.0000, 0.0000) 70 O 3.187045 3.052438 26.594218 ( 0.0000, 0.0000, 0.0000) 71 O 3.176093 0.068990 26.592712 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.197464 6.221550 24.493550 ( 0.0000, 0.0000, 2.8000) 73 O 1.975248 1.562925 24.639580 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:42:23 -2.41 +inf -525.929629 3 1 +0.5551 iter: 2 06:43:19 -3.23 -3.12 -525.919723 3 1 +0.3943 iter: 3 06:44:16 -3.82 -3.02 -525.953489 3 1 +0.5510 iter: 4 06:45:12 -4.02 -2.66 -525.935246 2 1 +0.4784 iter: 5 06:46:08 -4.45 -3.12 -525.906486 3 1 +0.4791 iter: 6 06:47:04 -4.90 -3.33 -525.912411 2 1 +0.4603 iter: 7 06:48:01 -5.34 -3.60 -525.910877 2 1 +0.4587 iter: 8 06:48:57 -5.77 -3.76 -525.910759 2 1 +0.4593 iter: 9 06:49:53 -5.65 -3.78 -525.911751 2 1 +0.4533 iter: 10 06:50:50 -5.58 -3.81 -525.909125 2 1 +0.4717 iter: 11 06:51:46 -5.80 -3.70 -525.908996 2 1 +0.4637 iter: 12 06:52:42 -6.28 -4.11 -525.911661 2 1 +0.4617 iter: 13 06:53:38 -6.53 -3.96 -525.909752 2 1 +0.4629 iter: 14 06:54:34 -6.65 -4.36 -525.909651 2 1 +0.4653 iter: 15 06:55:30 -6.85 -4.46 -525.909723 2 1 +0.4660 iter: 16 06:56:27 -7.33 -4.54 -525.909791 2 1 +0.4672 iter: 17 06:57:22 -7.54 -4.51 -525.909918 2 1 +0.4653 Converged after 17 iterations. Dipole moment: (-60.265169, -53.642256, -0.313192) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.465842) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000646) 1 O ( 0.000000, 0.000000, 0.025060) 2 O ( 0.000000, 0.000000, -0.010525) 3 O ( 0.000000, 0.000000, -0.010531) 4 O ( 0.000000, 0.000000, -0.014079) 5 O ( 0.000000, 0.000000, -0.000442) 6 O ( 0.000000, 0.000000, -0.000303) 7 O ( 0.000000, 0.000000, -0.000303) 8 O ( 0.000000, 0.000000, -0.002838) 9 O ( 0.000000, 0.000000, -0.010811) 10 O ( 0.000000, 0.000000, -0.000482) 11 O ( 0.000000, 0.000000, -0.000551) 12 O ( 0.000000, 0.000000, -0.091134) 13 O ( 0.000000, 0.000000, 0.010392) 14 O ( 0.000000, 0.000000, -0.000724) 15 O ( 0.000000, 0.000000, 0.025106) 16 O ( 0.000000, 0.000000, -0.010442) 17 O ( 0.000000, 0.000000, -0.010447) 18 O ( 0.000000, 0.000000, -0.014456) 19 O ( 0.000000, 0.000000, -0.000446) 20 O ( 0.000000, 0.000000, -0.000686) 21 O ( 0.000000, 0.000000, -0.000678) 22 O ( 0.000000, 0.000000, -0.003200) 23 O ( 0.000000, 0.000000, -0.010898) 24 O ( 0.000000, 0.000000, 0.002284) 25 O ( 0.000000, 0.000000, 0.002303) 26 O ( 0.000000, 0.000000, -0.088362) 27 O ( 0.000000, 0.000000, 0.019656) 28 O ( 0.000000, 0.000000, 0.019501) 29 O ( 0.000000, 0.000000, -0.000827) 30 O ( 0.000000, 0.000000, 0.023602) 31 O ( 0.000000, 0.000000, -0.010418) 32 O ( 0.000000, 0.000000, -0.010426) 33 O ( 0.000000, 0.000000, -0.012024) 34 O ( 0.000000, 0.000000, 0.003097) 35 O ( 0.000000, 0.000000, -0.000693) 36 O ( 0.000000, 0.000000, -0.000674) 37 O ( 0.000000, 0.000000, -0.040081) 38 O ( 0.000000, 0.000000, 0.041843) 39 O ( 0.000000, 0.000000, 0.002295) 40 O ( 0.000000, 0.000000, 0.002322) 41 O ( 0.000000, 0.000000, -0.236845) 42 O ( 0.000000, 0.000000, 0.019281) 43 O ( 0.000000, 0.000000, 0.018945) 44 O ( 0.000000, 0.000000, 0.138320) 45 O ( 0.000000, 0.000000, 0.138395) 46 O ( 0.000000, 0.000000, 0.137949) 47 Ru ( 0.000000, 0.000000, -0.159021) 48 Ru ( 0.000000, 0.000000, 0.572497) 49 Ru ( 0.000000, 0.000000, -0.066441) 50 Ru ( 0.000000, 0.000000, 0.060273) 51 Ru ( 0.000000, 0.000000, -0.023029) 52 Ru ( 0.000000, 0.000000, -0.065689) 53 Ru ( 0.000000, 0.000000, -0.021805) 54 Ru ( 0.000000, 0.000000, 0.457809) 55 Ru ( 0.000000, 0.000000, -0.159708) 56 Ru ( 0.000000, 0.000000, 0.561117) 57 Ru ( 0.000000, 0.000000, -0.065852) 58 Ru ( 0.000000, 0.000000, 0.007205) 59 Ru ( 0.000000, 0.000000, -0.022873) 60 Ru ( 0.000000, 0.000000, -0.181458) 61 Ru ( 0.000000, 0.000000, -0.022393) 62 Ru ( 0.000000, 0.000000, -0.919635) 63 Ru ( 0.000000, 0.000000, -0.148700) 64 Ru ( 0.000000, 0.000000, 0.560430) 65 Ru ( 0.000000, 0.000000, -0.058441) 66 Ru ( 0.000000, 0.000000, 0.007627) 67 Ru ( 0.000000, 0.000000, 0.208185) 68 Ru ( 0.000000, 0.000000, -0.176458) 69 Ru ( 0.000000, 0.000000, -0.931162) 70 O ( 0.000000, 0.000000, -0.034990) 71 O ( 0.000000, 0.000000, -0.034767) 72 Ni ( 0.000000, 0.000000, 1.092147) 73 O ( 0.000000, 0.000000, 0.010453) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +390.408572 Potential: -553.124653 External: +0.000000 XC: -386.021023 Entropy (-ST): -1.602717 Local: +23.628544 -------------------------- Free energy: -526.711277 Extrapolated: -525.909918 Dipole-layer corrected work functions: 5.648181, 6.598378 eV Spin contamination: 4.189133 electrons Fermi level: -6.12328 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22492 0.24476 -6.15994 0.19688 0 341 -6.15380 0.19190 -6.09617 0.14422 0 342 -6.08281 0.13339 -6.07101 0.12408 0 343 -6.02029 0.08770 -6.00947 0.08089 1 340 -6.20836 0.23358 -6.21329 0.23699 1 341 -6.19611 0.22481 -6.13615 0.17738 1 342 -6.13417 0.17573 -6.08915 0.13850 1 343 -6.03144 0.09509 -6.05789 0.11404 No gap Forces in eV/Ang: 0 O 0.00011 -0.01305 -0.31583 1 O 0.00003 -0.01522 0.44259 2 O -0.46833 0.00009 -0.66396 3 O 0.46797 0.00007 -0.66403 4 O -0.00185 0.00298 -0.01257 5 O 0.00510 0.07505 0.37071 6 O -0.00703 0.00065 -0.06249 7 O 0.00698 0.00101 -0.05991 8 O -0.00194 -0.08402 0.05146 9 O -0.00434 -0.01088 -0.01785 10 O 0.01074 0.00074 -0.00815 11 O 0.00030 0.00188 -0.00688 12 O -0.00362 -0.03596 0.01431 13 O 0.00634 0.00431 0.00527 14 O 0.00015 0.01729 -0.31536 15 O -0.00018 0.01314 0.44247 16 O -0.46968 -0.00418 -0.66438 17 O 0.46957 -0.00431 -0.66451 18 O -0.00191 -0.00424 -0.00951 19 O 0.00497 -0.05427 0.36598 20 O -0.04960 0.00483 -0.04765 21 O 0.05000 0.00634 -0.04428 22 O -0.00202 0.08653 0.04631 23 O -0.00887 0.00954 -0.02056 24 O 0.00245 0.00521 -0.00187 25 O -0.00654 0.00468 0.00483 26 O -0.00448 0.02335 0.02480 27 O 0.03005 -0.01769 0.02648 28 O -0.01348 -0.05088 0.04818 29 O 0.00004 0.00081 -0.33278 30 O -0.00105 -0.00019 0.42165 31 O -0.46947 0.00421 -0.66427 32 O 0.46939 0.00433 -0.66444 33 O -0.00708 -0.00054 -0.01855 34 O 0.00980 0.00991 0.37887 35 O -0.05054 -0.00113 -0.04630 36 O 0.05081 -0.00294 -0.04364 37 O 0.01283 0.00004 -0.09025 38 O -0.02918 0.00269 0.07971 39 O 0.00083 0.00240 -0.00192 40 O -0.00665 0.00063 0.00089 41 O -0.01788 0.00145 -0.23838 42 O 0.01415 0.03310 0.03336 43 O -0.02500 0.03997 0.02208 44 O -0.00006 0.00430 1.50949 45 O -0.00013 -0.00501 1.50968 46 O 0.00000 -0.00041 1.52214 47 Ru 0.00011 -0.00618 1.63601 48 Ru 0.00057 -0.00002 -2.45925 49 Ru -0.00001 0.04379 0.28714 50 Ru -0.00032 -0.00291 -0.33702 51 Ru 0.00535 -0.00833 -0.00684 52 Ru 0.00874 -0.00243 0.05964 53 Ru 0.01662 -0.01785 0.00514 54 Ru -0.00199 -0.00223 -0.05080 55 Ru 0.00015 0.00625 1.63622 56 Ru 0.00058 0.00885 -2.44725 57 Ru 0.00033 -0.03471 0.28023 58 Ru -0.00235 0.00378 -0.34023 59 Ru 0.00588 0.01077 -0.01185 60 Ru -0.00519 0.01612 0.02648 61 Ru 0.00649 0.03150 -0.00662 62 Ru -0.00303 0.01623 -0.00806 63 Ru 0.00010 -0.00008 1.64086 64 Ru 0.00026 -0.00831 -2.44603 65 Ru 0.00334 0.00285 0.35531 66 Ru -0.00206 -0.00890 -0.34126 67 Ru 0.00311 0.00022 0.02552 68 Ru -0.00607 -0.01231 0.02596 69 Ru 0.00928 -0.01508 -0.00795 70 O -0.01263 -0.04781 0.01650 71 O 0.00667 0.00865 0.01843 72 Ni 0.00760 0.01280 0.09279 73 O -0.02094 -0.00008 0.00274 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197783 0.005111 20.164244 ( 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 -0.001862 0.020416 23.379338 ( 0.0000, 0.0000, 0.0000) 9 O 3.200479 0.000137 22.731485 ( 0.0000, 0.0000, 0.0000) 10 O 1.248713 1.559830 21.417926 ( 0.0000, 0.0000, 0.0000) 11 O 5.147105 1.559253 21.416961 ( 0.0000, 0.0000, 0.0000) 12 O 0.001554 0.001080 25.784070 ( 0.0000, 0.0000, 0.0000) 13 O 4.415947 1.557424 24.663347 ( 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 3.198065 3.107531 20.163135 ( 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 -0.003286 3.103022 23.381179 ( 0.0000, 0.0000, 0.0000) 23 O 3.202587 3.115499 22.732937 ( 0.0000, 0.0000, 0.0000) 24 O 1.238324 4.659210 21.414344 ( 0.0000, 0.0000, 0.0000) 25 O 5.160435 4.659746 21.411043 ( 0.0000, 0.0000, 0.0000) 26 O 0.001292 3.117961 25.782574 ( 0.0000, 0.0000, 0.0000) 27 O 4.413175 4.681514 24.704202 ( 0.0000, 0.0000, 0.0000) 28 O 1.981434 4.685061 24.696671 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199681 6.219219 20.167296 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002143 6.221125 23.388634 ( 0.0000, 0.0000, 0.0000) 38 O 3.201512 6.219207 22.556397 ( 0.0000, 0.0000, 0.0000) 39 O 1.238442 7.781278 21.415082 ( 0.0000, 0.0000, 0.0000) 40 O 5.160296 7.780999 21.412511 ( 0.0000, 0.0000, 0.0000) 41 O 0.002721 6.222476 25.916817 ( 0.0000, 0.0000, 0.0000) 42 O 4.412217 7.763179 24.703964 ( 0.0000, 0.0000, 0.0000) 43 O 1.981078 7.761097 24.692966 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000703 0.008310 21.419245 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197794 1.557592 21.471784 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194429 -0.038113 24.906778 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002066 1.559738 24.674819 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000415 3.107340 21.419554 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200095 4.633352 21.438609 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195665 3.157326 24.908474 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000379 4.689667 24.737225 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001478 6.220348 21.421450 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199694 7.805632 21.438489 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000894 7.756156 24.738169 ( 0.0000, 0.0000, 0.0000) 70 O 3.187239 3.050316 26.596241 ( 0.0000, 0.0000, 0.0000) 71 O 3.176432 0.070221 26.594709 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.197412 6.221909 24.494120 ( 0.0000, 0.0000, 2.8000) 73 O 1.974289 1.563122 24.639577 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:59:32 -3.13 +inf -526.069368 3 1 +0.5974 iter: 2 07:00:29 -2.25 -2.45 -542.799372 3 1 -0.6120 iter: 3 07:01:25 -2.35 -1.52 -525.880984 3 1 -0.0567 iter: 4 07:02:22 -3.00 -2.55 -525.925578 3 1 +0.3136 iter: 5 07:03:18 -3.46 -2.91 -525.910593 3 1 +0.4126 iter: 6 07:04:14 -3.77 -3.29 -525.908693 2 1 +0.4549 iter: 7 07:05:11 -4.27 -3.65 -525.911017 2 1 +0.4581 iter: 8 07:06:07 -4.78 -3.81 -525.915846 2 1 +0.4465 iter: 9 07:07:03 -5.26 -3.62 -525.911003 2 1 +0.4527 iter: 10 07:07:59 -5.59 -3.91 -525.911358 2 1 +0.4578 iter: 11 07:08:56 -5.81 -3.94 -525.911730 2 1 +0.4518 iter: 12 07:09:52 -6.04 -4.12 -525.912403 2 1 +0.4561 iter: 13 07:10:48 -6.28 -4.03 -525.912433 2 1 +0.4506 iter: 14 07:11:45 -6.39 -4.25 -525.910203 2 1 +0.4557 iter: 15 07:12:41 -6.46 -3.82 -525.912127 2 1 +0.4526 iter: 16 07:13:37 -6.74 -4.45 -525.912869 2 1 +0.4508 iter: 17 07:14:34 -7.13 -4.47 -525.912285 2 1 +0.4520 iter: 18 07:15:30 -7.46 -4.62 -525.912384 2 1 +0.4519 Converged after 18 iterations. Dipole moment: (-60.145272, -53.525238, -0.311922) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.451839) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000613) 1 O ( 0.000000, 0.000000, 0.025068) 2 O ( 0.000000, 0.000000, -0.010208) 3 O ( 0.000000, 0.000000, -0.010213) 4 O ( 0.000000, 0.000000, -0.014016) 5 O ( 0.000000, 0.000000, -0.000459) 6 O ( 0.000000, 0.000000, -0.000267) 7 O ( 0.000000, 0.000000, -0.000264) 8 O ( 0.000000, 0.000000, -0.003441) 9 O ( 0.000000, 0.000000, -0.010938) 10 O ( 0.000000, 0.000000, -0.000496) 11 O ( 0.000000, 0.000000, -0.000563) 12 O ( 0.000000, 0.000000, -0.092650) 13 O ( 0.000000, 0.000000, 0.010414) 14 O ( 0.000000, 0.000000, -0.000691) 15 O ( 0.000000, 0.000000, 0.025112) 16 O ( 0.000000, 0.000000, -0.010125) 17 O ( 0.000000, 0.000000, -0.010129) 18 O ( 0.000000, 0.000000, -0.014384) 19 O ( 0.000000, 0.000000, -0.000468) 20 O ( 0.000000, 0.000000, -0.000672) 21 O ( 0.000000, 0.000000, -0.000666) 22 O ( 0.000000, 0.000000, -0.003772) 23 O ( 0.000000, 0.000000, -0.011014) 24 O ( 0.000000, 0.000000, 0.002332) 25 O ( 0.000000, 0.000000, 0.002352) 26 O ( 0.000000, 0.000000, -0.089844) 27 O ( 0.000000, 0.000000, 0.019856) 28 O ( 0.000000, 0.000000, 0.019786) 29 O ( 0.000000, 0.000000, -0.000798) 30 O ( 0.000000, 0.000000, 0.023601) 31 O ( 0.000000, 0.000000, -0.010100) 32 O ( 0.000000, 0.000000, -0.010109) 33 O ( 0.000000, 0.000000, -0.011899) 34 O ( 0.000000, 0.000000, 0.003001) 35 O ( 0.000000, 0.000000, -0.000680) 36 O ( 0.000000, 0.000000, -0.000662) 37 O ( 0.000000, 0.000000, -0.039629) 38 O ( 0.000000, 0.000000, 0.042198) 39 O ( 0.000000, 0.000000, 0.002339) 40 O ( 0.000000, 0.000000, 0.002366) 41 O ( 0.000000, 0.000000, -0.236849) 42 O ( 0.000000, 0.000000, 0.019551) 43 O ( 0.000000, 0.000000, 0.019225) 44 O ( 0.000000, 0.000000, 0.136681) 45 O ( 0.000000, 0.000000, 0.136751) 46 O ( 0.000000, 0.000000, 0.136299) 47 Ru ( 0.000000, 0.000000, -0.155681) 48 Ru ( 0.000000, 0.000000, 0.567769) 49 Ru ( 0.000000, 0.000000, -0.065238) 50 Ru ( 0.000000, 0.000000, 0.059486) 51 Ru ( 0.000000, 0.000000, -0.022124) 52 Ru ( 0.000000, 0.000000, -0.068354) 53 Ru ( 0.000000, 0.000000, -0.021406) 54 Ru ( 0.000000, 0.000000, 0.453880) 55 Ru ( 0.000000, 0.000000, -0.156395) 56 Ru ( 0.000000, 0.000000, 0.556208) 57 Ru ( 0.000000, 0.000000, -0.064657) 58 Ru ( 0.000000, 0.000000, 0.006295) 59 Ru ( 0.000000, 0.000000, -0.021721) 60 Ru ( 0.000000, 0.000000, -0.180570) 61 Ru ( 0.000000, 0.000000, -0.021995) 62 Ru ( 0.000000, 0.000000, -0.920204) 63 Ru ( 0.000000, 0.000000, -0.145259) 64 Ru ( 0.000000, 0.000000, 0.555554) 65 Ru ( 0.000000, 0.000000, -0.057067) 66 Ru ( 0.000000, 0.000000, 0.006732) 67 Ru ( 0.000000, 0.000000, 0.209901) 68 Ru ( 0.000000, 0.000000, -0.175624) 69 Ru ( 0.000000, 0.000000, -0.931295) 70 O ( 0.000000, 0.000000, -0.034289) 71 O ( 0.000000, 0.000000, -0.034063) 72 Ni ( 0.000000, 0.000000, 1.094453) 73 O ( 0.000000, 0.000000, 0.010542) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +390.782352 Potential: -553.452590 External: +0.000000 XC: -386.070869 Entropy (-ST): -1.603427 Local: +23.630437 -------------------------- Free energy: -526.714097 Extrapolated: -525.912384 Dipole-layer corrected work functions: 5.649615, 6.595959 eV Spin contamination: 4.183144 electrons Fermi level: -6.12279 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22505 0.24516 -6.15720 0.19506 0 341 -6.15269 0.19140 -6.09545 0.14403 0 342 -6.08336 0.13423 -6.06952 0.12330 0 343 -6.02033 0.08805 -6.00817 0.08039 1 340 -6.20865 0.23413 -6.21074 0.23557 1 341 -6.19767 0.22631 -6.13451 0.17642 1 342 -6.13301 0.17518 -6.09841 0.14645 1 343 -6.03134 0.09536 -6.05891 0.11517 No gap Forces in eV/Ang: 0 O 0.00016 -0.01246 -0.31702 1 O 0.00016 -0.01553 0.43924 2 O -0.46937 0.00009 -0.66503 3 O 0.46903 0.00007 -0.66511 4 O 0.00063 0.00340 -0.00255 5 O 0.00448 0.07554 0.35542 6 O -0.00682 0.00066 -0.06302 7 O 0.00688 0.00104 -0.06121 8 O -0.00215 -0.05180 0.01413 9 O -0.00185 -0.01588 0.00404 10 O 0.00080 0.00115 0.00993 11 O 0.00930 0.00136 0.00918 12 O -0.00537 -0.01874 0.00179 13 O 0.00002 0.00255 0.00688 14 O 0.00019 0.01683 -0.31655 15 O -0.00007 0.01341 0.43928 16 O -0.47049 -0.00412 -0.66534 17 O 0.47038 -0.00427 -0.66546 18 O 0.00030 -0.00492 0.00143 19 O 0.00437 -0.05392 0.35081 20 O -0.04902 0.00429 -0.04915 21 O 0.04948 0.00592 -0.04621 22 O -0.00063 0.05200 0.00982 23 O -0.00801 0.01464 0.00427 24 O 0.00983 0.00076 -0.00454 25 O -0.01221 0.00356 0.00109 26 O -0.00629 0.00144 0.01671 27 O 0.00644 0.01265 0.03368 28 O 0.00090 -0.02954 0.04905 29 O 0.00009 0.00090 -0.33566 30 O -0.00103 -0.00018 0.41863 31 O -0.47029 0.00416 -0.66522 32 O 0.47022 0.00430 -0.66538 33 O -0.00766 -0.00100 0.00274 34 O 0.00896 0.01035 0.39275 35 O -0.04997 -0.00052 -0.04776 36 O 0.05031 -0.00247 -0.04556 37 O 0.01001 0.00084 -0.08821 38 O -0.01738 0.00150 0.00330 39 O 0.00745 0.00544 -0.00425 40 O -0.01219 0.00134 -0.00241 41 O -0.00897 -0.00871 -0.14284 42 O -0.00628 0.00236 0.03795 43 O -0.01312 0.00792 0.02472 44 O -0.00003 0.00428 1.50882 45 O -0.00010 -0.00498 1.50903 46 O -0.00002 -0.00041 1.52139 47 Ru 0.00011 -0.00624 1.63649 48 Ru 0.00043 -0.00005 -2.46611 49 Ru 0.00002 0.04545 0.28284 50 Ru -0.00070 -0.00309 -0.34232 51 Ru 0.00111 -0.00576 0.00892 52 Ru 0.00992 -0.00281 0.03142 53 Ru 0.00643 0.06954 0.00460 54 Ru 0.00110 -0.00523 -0.02151 55 Ru 0.00015 0.00631 1.63668 56 Ru 0.00054 0.00882 -2.45326 57 Ru 0.00032 -0.03613 0.27601 58 Ru -0.00245 0.00786 -0.34298 59 Ru 0.00347 0.00840 0.00398 60 Ru -0.00655 0.02754 0.04483 61 Ru -0.00532 -0.04904 -0.00499 62 Ru 0.00623 0.03612 -0.02817 63 Ru 0.00009 -0.00007 1.64151 64 Ru 0.00023 -0.00825 -2.45205 65 Ru 0.00341 0.00272 0.34462 66 Ru -0.00224 -0.01319 -0.34390 67 Ru 0.00014 0.00146 0.00901 68 Ru -0.00601 -0.02255 0.04568 69 Ru 0.01237 -0.03989 -0.02679 70 O -0.01049 -0.04693 0.00386 71 O 0.00767 0.00952 0.00613 72 Ni 0.00792 0.01038 0.10303 73 O -0.00972 -0.00135 0.00490 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197658 0.005105 20.163750 ( 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 -0.001875 0.017978 23.380405 ( 0.0000, 0.0000, 0.0000) 9 O 3.200246 -0.000248 22.731547 ( 0.0000, 0.0000, 0.0000) 10 O 1.249001 1.559861 21.417440 ( 0.0000, 0.0000, 0.0000) 11 O 5.147063 1.559336 21.416676 ( 0.0000, 0.0000, 0.0000) 12 O 0.001540 0.001117 25.785602 ( 0.0000, 0.0000, 0.0000) 13 O 4.416334 1.557568 24.663338 ( 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 3.197953 3.107566 20.162805 ( 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 -0.003210 3.105606 23.382072 ( 0.0000, 0.0000, 0.0000) 23 O 3.202219 3.115822 22.733048 ( 0.0000, 0.0000, 0.0000) 24 O 1.238300 4.659568 21.414379 ( 0.0000, 0.0000, 0.0000) 25 O 5.160184 4.660041 21.411359 ( 0.0000, 0.0000, 0.0000) 26 O 0.001037 3.117808 25.784576 ( 0.0000, 0.0000, 0.0000) 27 O 4.413610 4.681699 24.705326 ( 0.0000, 0.0000, 0.0000) 28 O 1.981314 4.684388 24.698830 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199375 6.219188 20.166612 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001897 6.221334 23.386700 ( 0.0000, 0.0000, 0.0000) 38 O 3.200303 6.219361 22.557895 ( 0.0000, 0.0000, 0.0000) 39 O 1.238364 7.781333 21.415099 ( 0.0000, 0.0000, 0.0000) 40 O 5.160046 7.781012 21.412674 ( 0.0000, 0.0000, 0.0000) 41 O 0.000956 6.222143 25.906311 ( 0.0000, 0.0000, 0.0000) 42 O 4.412312 7.763829 24.705395 ( 0.0000, 0.0000, 0.0000) 43 O 1.980658 7.761518 24.694240 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000759 0.008153 21.418824 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197953 1.557582 21.473098 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194652 -0.038080 24.908715 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002162 1.559841 24.673073 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000506 3.107706 21.419043 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199818 4.633916 21.438975 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195607 3.157975 24.910302 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000569 4.687666 24.735226 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001408 6.220479 21.422865 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199412 7.805257 21.438765 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000768 7.758263 24.736183 ( 0.0000, 0.0000, 0.0000) 70 O 3.187049 3.047397 26.597871 ( 0.0000, 0.0000, 0.0000) 71 O 3.176827 0.071415 26.596411 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.197513 6.222377 24.497960 ( 0.0000, 0.0000, 2.8000) 73 O 1.973370 1.563239 24.639589 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:17:37 -3.22 +inf -526.124446 3 1 +0.3651 iter: 2 07:18:33 -2.34 -2.51 -545.210981 3 1 +0.9422 iter: 3 07:19:30 -2.38 -1.46 -525.710779 3 1 +0.7482 iter: 4 07:20:26 -3.00 -3.09 -525.927829 3 1 +0.4902 iter: 5 07:21:22 -3.51 -2.87 -525.903183 3 1 +0.4596 iter: 6 07:22:18 -3.94 -3.54 -525.910550 2 1 +0.4672 iter: 7 07:23:14 -4.34 -3.40 -525.910876 3 1 +0.4547 iter: 8 07:24:10 -4.74 -3.48 -525.913174 2 1 +0.4477 iter: 9 07:25:06 -5.25 -3.79 -525.911568 2 1 +0.4496 iter: 10 07:26:02 -5.43 -3.61 -525.915471 2 1 +0.4441 iter: 11 07:26:58 -5.89 -3.99 -525.915337 2 1 +0.4392 iter: 12 07:27:54 -6.16 -4.03 -525.915546 2 1 +0.4412 iter: 13 07:28:50 -6.20 -4.09 -525.916715 2 1 +0.4325 iter: 14 07:29:46 -6.16 -3.77 -525.914393 2 1 +0.4367 iter: 15 07:30:42 -6.37 -4.49 -525.915689 2 1 +0.4353 iter: 16 07:31:38 -6.64 -4.17 -525.914845 2 1 +0.4355 iter: 17 07:32:35 -7.14 -4.64 -525.914819 2 1 +0.4353 iter: 18 07:33:31 -7.49 -4.74 -525.914955 2 1 +0.4348 Converged after 18 iterations. Dipole moment: (-60.040905, -53.356295, -0.311738) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.437461) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000543) 1 O ( 0.000000, 0.000000, 0.024962) 2 O ( 0.000000, 0.000000, -0.010152) 3 O ( 0.000000, 0.000000, -0.010158) 4 O ( 0.000000, 0.000000, -0.014032) 5 O ( 0.000000, 0.000000, -0.000444) 6 O ( 0.000000, 0.000000, -0.000229) 7 O ( 0.000000, 0.000000, -0.000222) 8 O ( 0.000000, 0.000000, -0.004440) 9 O ( 0.000000, 0.000000, -0.011083) 10 O ( 0.000000, 0.000000, -0.000435) 11 O ( 0.000000, 0.000000, -0.000484) 12 O ( 0.000000, 0.000000, -0.096479) 13 O ( 0.000000, 0.000000, 0.010342) 14 O ( 0.000000, 0.000000, -0.000621) 15 O ( 0.000000, 0.000000, 0.025002) 16 O ( 0.000000, 0.000000, -0.010059) 17 O ( 0.000000, 0.000000, -0.010062) 18 O ( 0.000000, 0.000000, -0.014386) 19 O ( 0.000000, 0.000000, -0.000462) 20 O ( 0.000000, 0.000000, -0.000639) 21 O ( 0.000000, 0.000000, -0.000635) 22 O ( 0.000000, 0.000000, -0.004722) 23 O ( 0.000000, 0.000000, -0.011141) 24 O ( 0.000000, 0.000000, 0.002407) 25 O ( 0.000000, 0.000000, 0.002430) 26 O ( 0.000000, 0.000000, -0.093749) 27 O ( 0.000000, 0.000000, 0.020003) 28 O ( 0.000000, 0.000000, 0.020003) 29 O ( 0.000000, 0.000000, -0.000732) 30 O ( 0.000000, 0.000000, 0.023497) 31 O ( 0.000000, 0.000000, -0.010033) 32 O ( 0.000000, 0.000000, -0.010041) 33 O ( 0.000000, 0.000000, -0.011846) 34 O ( 0.000000, 0.000000, 0.002867) 35 O ( 0.000000, 0.000000, -0.000648) 36 O ( 0.000000, 0.000000, -0.000631) 37 O ( 0.000000, 0.000000, -0.038844) 38 O ( 0.000000, 0.000000, 0.042479) 39 O ( 0.000000, 0.000000, 0.002410) 40 O ( 0.000000, 0.000000, 0.002439) 41 O ( 0.000000, 0.000000, -0.236792) 42 O ( 0.000000, 0.000000, 0.019761) 43 O ( 0.000000, 0.000000, 0.019388) 44 O ( 0.000000, 0.000000, 0.136911) 45 O ( 0.000000, 0.000000, 0.136975) 46 O ( 0.000000, 0.000000, 0.136486) 47 Ru ( 0.000000, 0.000000, -0.154187) 48 Ru ( 0.000000, 0.000000, 0.567378) 49 Ru ( 0.000000, 0.000000, -0.064920) 50 Ru ( 0.000000, 0.000000, 0.058936) 51 Ru ( 0.000000, 0.000000, -0.018767) 52 Ru ( 0.000000, 0.000000, -0.070366) 53 Ru ( 0.000000, 0.000000, -0.020798) 54 Ru ( 0.000000, 0.000000, 0.436101) 55 Ru ( 0.000000, 0.000000, -0.154918) 56 Ru ( 0.000000, 0.000000, 0.555694) 57 Ru ( 0.000000, 0.000000, -0.064371) 58 Ru ( 0.000000, 0.000000, 0.006068) 59 Ru ( 0.000000, 0.000000, -0.018166) 60 Ru ( 0.000000, 0.000000, -0.179891) 61 Ru ( 0.000000, 0.000000, -0.021422) 62 Ru ( 0.000000, 0.000000, -0.918993) 63 Ru ( 0.000000, 0.000000, -0.143516) 64 Ru ( 0.000000, 0.000000, 0.555082) 65 Ru ( 0.000000, 0.000000, -0.056533) 66 Ru ( 0.000000, 0.000000, 0.006530) 67 Ru ( 0.000000, 0.000000, 0.209547) 68 Ru ( 0.000000, 0.000000, -0.175060) 69 Ru ( 0.000000, 0.000000, -0.929334) 70 O ( 0.000000, 0.000000, -0.033682) 71 O ( 0.000000, 0.000000, -0.033425) 72 Ni ( 0.000000, 0.000000, 1.096033) 73 O ( 0.000000, 0.000000, 0.010543) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +390.902069 Potential: -553.554068 External: +0.000000 XC: -386.093890 Entropy (-ST): -1.602941 Local: +23.632404 -------------------------- Free energy: -526.716425 Extrapolated: -525.914955 Dipole-layer corrected work functions: 5.649142, 6.594928 eV Spin contamination: 4.175062 electrons Fermi level: -6.12204 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22494 0.24558 -6.15212 0.19155 0 341 -6.15109 0.19071 -6.09353 0.14307 0 342 -6.08161 0.13343 -6.06880 0.12332 0 343 -6.02001 0.08833 -6.01513 0.08520 1 340 -6.20830 0.23440 -6.20844 0.23450 1 341 -6.19864 0.22756 -6.13336 0.17609 1 342 -6.13315 0.17592 -6.10806 0.15504 1 343 -6.03089 0.09557 -6.05871 0.11559 No gap Forces in eV/Ang: 0 O 0.00016 -0.01064 -0.31744 1 O 0.00026 -0.01559 0.43895 2 O -0.46995 0.00009 -0.66532 3 O 0.46964 0.00007 -0.66540 4 O 0.00221 -0.00240 0.01505 5 O 0.00433 0.07623 0.35306 6 O -0.00648 0.00078 -0.06463 7 O 0.00654 0.00118 -0.06334 8 O -0.00275 -0.04253 -0.00669 9 O -0.00064 -0.01149 0.00817 10 O -0.00788 0.00160 0.02364 11 O 0.01618 0.00156 0.02200 12 O -0.00698 -0.01509 -0.01832 13 O -0.00069 0.00095 0.00338 14 O 0.00018 0.01510 -0.31698 15 O 0.00003 0.01342 0.43911 16 O -0.47083 -0.00422 -0.66558 17 O 0.47072 -0.00435 -0.66569 18 O 0.00170 0.00092 0.01796 19 O 0.00426 -0.05346 0.34838 20 O -0.04815 0.00404 -0.05073 21 O 0.04858 0.00542 -0.04835 22 O 0.00095 0.03230 -0.01029 23 O -0.00610 0.01163 0.01039 24 O 0.00977 -0.00057 -0.00578 25 O -0.01238 0.00345 -0.00108 26 O -0.00744 0.00067 -0.00794 27 O -0.01524 -0.00273 0.03034 28 O 0.00866 -0.02900 0.04956 29 O 0.00011 0.00105 -0.33521 30 O -0.00094 -0.00017 0.41869 31 O -0.47066 0.00427 -0.66546 32 O 0.47057 0.00440 -0.66560 33 O -0.00708 -0.00024 0.02070 34 O 0.00812 0.01080 0.39675 35 O -0.04908 -0.00037 -0.04936 36 O 0.04940 -0.00209 -0.04765 37 O 0.00635 -0.00246 -0.07140 38 O -0.00541 0.00050 -0.00299 39 O 0.00799 0.00493 -0.00558 40 O -0.01288 0.00089 -0.00288 41 O -0.00091 0.00405 -0.05187 42 O -0.01797 0.01118 0.03014 43 O 0.00013 0.01497 0.03316 44 O 0.00002 0.00447 1.51170 45 O -0.00005 -0.00514 1.51189 46 O -0.00004 -0.00041 1.52432 47 Ru 0.00012 -0.00590 1.63708 48 Ru 0.00029 -0.00009 -2.46493 49 Ru -0.00042 0.04594 0.28666 50 Ru -0.00089 -0.00332 -0.34069 51 Ru -0.00116 -0.00498 0.01013 52 Ru 0.00718 -0.00193 0.00897 53 Ru -0.00242 0.07540 -0.00409 54 Ru 0.00054 -0.00446 0.01570 55 Ru 0.00015 0.00594 1.63726 56 Ru 0.00049 0.00841 -2.45162 57 Ru -0.00007 -0.03651 0.28144 58 Ru -0.00244 0.01308 -0.34053 59 Ru 0.00115 0.00728 0.00599 60 Ru -0.00480 0.01089 0.04140 61 Ru -0.00428 -0.06008 -0.00667 62 Ru 0.00932 0.00617 -0.02768 63 Ru 0.00010 -0.00004 1.64166 64 Ru 0.00021 -0.00779 -2.45050 65 Ru 0.00334 0.00252 0.34305 66 Ru -0.00229 -0.01853 -0.34137 67 Ru -0.00164 0.00167 -0.02393 68 Ru -0.00440 -0.00733 0.04265 69 Ru 0.00717 -0.01891 -0.02868 70 O -0.00213 -0.03383 -0.00095 71 O 0.00653 0.01117 0.00634 72 Ni 0.00388 0.00564 0.07230 73 O -0.00006 -0.00090 0.00383 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197591 0.005050 20.163717 ( 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 -0.001947 0.014806 23.381207 ( 0.0000, 0.0000, 0.0000) 9 O 3.199978 -0.000752 22.731622 ( 0.0000, 0.0000, 0.0000) 10 O 1.249040 1.559933 21.417544 ( 0.0000, 0.0000, 0.0000) 11 O 5.147360 1.559459 21.416921 ( 0.0000, 0.0000, 0.0000) 12 O 0.001310 0.000900 25.786610 ( 0.0000, 0.0000, 0.0000) 13 O 4.416726 1.557725 24.663376 ( 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 3.197884 3.107612 20.162957 ( 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 -0.003136 3.108679 23.382641 ( 0.0000, 0.0000, 0.0000) 23 O 3.201733 3.116294 22.733212 ( 0.0000, 0.0000, 0.0000) 24 O 1.238476 4.659885 21.414251 ( 0.0000, 0.0000, 0.0000) 25 O 5.159678 4.660415 21.411600 ( 0.0000, 0.0000, 0.0000) 26 O 0.000634 3.117596 25.786184 ( 0.0000, 0.0000, 0.0000) 27 O 4.413730 4.681175 24.706919 ( 0.0000, 0.0000, 0.0000) 28 O 1.981281 4.682598 24.702135 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198956 6.219165 20.166512 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001517 6.221456 23.383593 ( 0.0000, 0.0000, 0.0000) 38 O 3.199162 6.219504 22.559515 ( 0.0000, 0.0000, 0.0000) 39 O 1.238454 7.781472 21.414960 ( 0.0000, 0.0000, 0.0000) 40 O 5.159522 7.781015 21.412756 ( 0.0000, 0.0000, 0.0000) 41 O -0.000552 6.222019 25.895736 ( 0.0000, 0.0000, 0.0000) 42 O 4.412033 7.765251 24.707207 ( 0.0000, 0.0000, 0.0000) 43 O 1.980169 7.762782 24.696387 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000759 0.007848 21.418553 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198197 1.557535 21.474486 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194824 -0.036469 24.910467 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002246 1.559852 24.671911 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000581 3.108254 21.418594 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199467 4.634498 21.440116 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195551 3.157287 24.911950 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000525 4.685722 24.732940 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001311 6.220629 21.423605 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199051 7.804904 21.439862 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000518 7.759987 24.733867 ( 0.0000, 0.0000, 0.0000) 70 O 3.186960 3.044129 26.599398 ( 0.0000, 0.0000, 0.0000) 71 O 3.177340 0.072807 26.598192 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.197668 6.222920 24.502232 ( 0.0000, 0.0000, 2.8000) 73 O 1.972536 1.563344 24.639710 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:35:38 -3.21 +inf -525.925537 3 1 +0.4173 iter: 2 07:36:35 -3.93 -3.26 -525.946418 3 1 +0.3924 iter: 3 07:37:31 -3.98 -2.96 -526.027030 2 1 +0.5717 iter: 4 07:38:27 -3.98 -2.48 -525.923356 3 1 +0.4711 iter: 5 07:39:23 -4.55 -3.38 -525.920461 3 1 +0.4188 iter: 6 07:40:20 -5.09 -3.59 -525.917220 2 1 +0.4229 iter: 7 07:41:16 -5.60 -3.94 -525.915304 2 1 +0.4241 iter: 8 07:42:12 -6.20 -3.78 -525.916330 2 1 +0.4214 iter: 9 07:43:09 -5.97 -3.98 -525.917013 2 1 +0.4188 iter: 10 07:44:05 -5.99 -4.22 -525.917433 2 1 +0.4210 iter: 11 07:45:01 -6.13 -4.16 -525.918119 2 1 +0.4158 iter: 12 07:45:58 -6.64 -4.09 -525.917197 2 1 +0.4174 iter: 13 07:46:54 -6.94 -4.58 -525.917608 2 1 +0.4166 iter: 14 07:47:50 -7.40 -4.45 -525.917364 2 1 +0.4158 Converged after 14 iterations. Dipole moment: (-59.945888, -53.194220, -0.311612) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.418718) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000467) 1 O ( 0.000000, 0.000000, 0.024959) 2 O ( 0.000000, 0.000000, -0.010205) 3 O ( 0.000000, 0.000000, -0.010209) 4 O ( 0.000000, 0.000000, -0.014139) 5 O ( 0.000000, 0.000000, -0.000455) 6 O ( 0.000000, 0.000000, -0.000207) 7 O ( 0.000000, 0.000000, -0.000199) 8 O ( 0.000000, 0.000000, -0.005248) 9 O ( 0.000000, 0.000000, -0.011112) 10 O ( 0.000000, 0.000000, -0.000341) 11 O ( 0.000000, 0.000000, -0.000364) 12 O ( 0.000000, 0.000000, -0.101084) 13 O ( 0.000000, 0.000000, 0.010251) 14 O ( 0.000000, 0.000000, -0.000543) 15 O ( 0.000000, 0.000000, 0.024996) 16 O ( 0.000000, 0.000000, -0.010102) 17 O ( 0.000000, 0.000000, -0.010104) 18 O ( 0.000000, 0.000000, -0.014474) 19 O ( 0.000000, 0.000000, -0.000476) 20 O ( 0.000000, 0.000000, -0.000625) 21 O ( 0.000000, 0.000000, -0.000623) 22 O ( 0.000000, 0.000000, -0.005500) 23 O ( 0.000000, 0.000000, -0.011166) 24 O ( 0.000000, 0.000000, 0.002493) 25 O ( 0.000000, 0.000000, 0.002527) 26 O ( 0.000000, 0.000000, -0.098578) 27 O ( 0.000000, 0.000000, 0.020236) 28 O ( 0.000000, 0.000000, 0.020199) 29 O ( 0.000000, 0.000000, -0.000661) 30 O ( 0.000000, 0.000000, 0.023507) 31 O ( 0.000000, 0.000000, -0.010074) 32 O ( 0.000000, 0.000000, -0.010082) 33 O ( 0.000000, 0.000000, -0.011819) 34 O ( 0.000000, 0.000000, 0.002760) 35 O ( 0.000000, 0.000000, -0.000635) 36 O ( 0.000000, 0.000000, -0.000620) 37 O ( 0.000000, 0.000000, -0.038277) 38 O ( 0.000000, 0.000000, 0.042677) 39 O ( 0.000000, 0.000000, 0.002493) 40 O ( 0.000000, 0.000000, 0.002531) 41 O ( 0.000000, 0.000000, -0.237830) 42 O ( 0.000000, 0.000000, 0.020084) 43 O ( 0.000000, 0.000000, 0.019544) 44 O ( 0.000000, 0.000000, 0.138018) 45 O ( 0.000000, 0.000000, 0.138077) 46 O ( 0.000000, 0.000000, 0.137533) 47 Ru ( 0.000000, 0.000000, -0.154578) 48 Ru ( 0.000000, 0.000000, 0.570604) 49 Ru ( 0.000000, 0.000000, -0.065203) 50 Ru ( 0.000000, 0.000000, 0.058357) 51 Ru ( 0.000000, 0.000000, -0.014253) 52 Ru ( 0.000000, 0.000000, -0.072275) 53 Ru ( 0.000000, 0.000000, -0.020772) 54 Ru ( 0.000000, 0.000000, 0.413483) 55 Ru ( 0.000000, 0.000000, -0.155326) 56 Ru ( 0.000000, 0.000000, 0.558782) 57 Ru ( 0.000000, 0.000000, -0.064713) 58 Ru ( 0.000000, 0.000000, 0.005900) 59 Ru ( 0.000000, 0.000000, -0.013413) 60 Ru ( 0.000000, 0.000000, -0.179930) 61 Ru ( 0.000000, 0.000000, -0.021281) 62 Ru ( 0.000000, 0.000000, -0.921776) 63 Ru ( 0.000000, 0.000000, -0.143501) 64 Ru ( 0.000000, 0.000000, 0.558205) 65 Ru ( 0.000000, 0.000000, -0.056653) 66 Ru ( 0.000000, 0.000000, 0.006392) 67 Ru ( 0.000000, 0.000000, 0.210563) 68 Ru ( 0.000000, 0.000000, -0.175267) 69 Ru ( 0.000000, 0.000000, -0.931066) 70 O ( 0.000000, 0.000000, -0.033897) 71 O ( 0.000000, 0.000000, -0.033712) 72 Ni ( 0.000000, 0.000000, 1.100014) 73 O ( 0.000000, 0.000000, 0.010518) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +391.211247 Potential: -553.814562 External: +0.000000 XC: -386.145688 Entropy (-ST): -1.601425 Local: +23.632351 -------------------------- Free energy: -526.718077 Extrapolated: -525.917364 Dipole-layer corrected work functions: 5.648835, 6.594240 eV Spin contamination: 4.183633 electrons Fermi level: -6.12154 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22481 0.24581 -6.14742 0.18812 0 341 -6.15004 0.19026 -6.09180 0.14207 0 342 -6.08053 0.13296 -6.06864 0.12359 0 343 -6.01976 0.08849 -6.02260 0.09035 1 340 -6.20835 0.23479 -6.20715 0.23395 1 341 -6.19958 0.22859 -6.13259 0.17587 1 342 -6.13304 0.17624 -6.11863 0.16425 1 343 -6.03031 0.09551 -6.05835 0.11570 No gap Forces in eV/Ang: 0 O 0.00015 -0.00886 -0.31701 1 O 0.00032 -0.01560 0.44052 2 O -0.46940 0.00012 -0.66488 3 O 0.46912 0.00010 -0.66495 4 O 0.00351 -0.00562 0.02688 5 O 0.00407 0.07734 0.35142 6 O -0.00650 0.00094 -0.06450 7 O 0.00656 0.00135 -0.06364 8 O -0.00270 -0.02650 -0.02475 9 O 0.00053 -0.00495 0.01756 10 O -0.01489 0.00146 0.03283 11 O 0.01920 0.00139 0.03105 12 O -0.00650 -0.01013 -0.02991 13 O -0.00007 -0.00087 -0.00294 14 O 0.00016 0.01347 -0.31663 15 O 0.00009 0.01341 0.44072 16 O -0.47005 -0.00442 -0.66507 17 O 0.46994 -0.00453 -0.66517 18 O 0.00308 0.00530 0.02733 19 O 0.00408 -0.05322 0.34637 20 O -0.04785 0.00409 -0.05065 21 O 0.04827 0.00499 -0.04890 22 O 0.00215 -0.00103 -0.02775 23 O -0.00338 0.00640 0.02143 24 O 0.00452 -0.00095 -0.00464 25 O -0.00806 0.00264 -0.00159 26 O -0.00717 0.00297 -0.02411 27 O -0.03141 -0.00637 0.01972 28 O 0.01314 -0.00883 0.03454 29 O 0.00009 0.00119 -0.33366 30 O -0.00078 -0.00019 0.42075 31 O -0.46988 0.00445 -0.66495 32 O 0.46977 0.00456 -0.66508 33 O -0.00529 0.00094 0.03248 34 O 0.00714 0.01138 0.39666 35 O -0.04871 -0.00057 -0.04938 36 O 0.04903 -0.00181 -0.04821 37 O 0.00080 -0.00532 -0.02166 38 O 0.00322 -0.00025 0.00163 39 O 0.00446 0.00305 -0.00483 40 O -0.00910 0.00073 -0.00168 41 O 0.00380 0.01360 -0.00691 42 O -0.02849 0.01171 0.01586 43 O 0.01579 0.01125 0.03673 44 O 0.00006 0.00473 1.51138 45 O 0.00001 -0.00531 1.51154 46 O -0.00006 -0.00044 1.52412 47 Ru 0.00012 -0.00540 1.63608 48 Ru 0.00018 -0.00005 -2.46377 49 Ru -0.00072 0.04570 0.29484 50 Ru -0.00108 -0.00367 -0.33899 51 Ru -0.00238 -0.00368 0.00949 52 Ru 0.00299 0.00027 -0.01658 53 Ru -0.01082 0.04818 -0.00120 54 Ru -0.00071 -0.00513 0.02158 55 Ru 0.00015 0.00547 1.63626 56 Ru 0.00041 0.00785 -2.44999 57 Ru -0.00032 -0.03623 0.29136 58 Ru -0.00237 0.01721 -0.33949 59 Ru -0.00091 0.00610 0.00737 60 Ru -0.00192 -0.00064 0.02614 61 Ru -0.00202 -0.04363 -0.00313 62 Ru 0.00546 -0.01241 -0.03124 63 Ru 0.00011 -0.00007 1.64017 64 Ru 0.00018 -0.00726 -2.44895 65 Ru 0.00311 0.00229 0.34834 66 Ru -0.00225 -0.02270 -0.34004 67 Ru -0.00353 0.00171 -0.05585 68 Ru -0.00185 0.00199 0.02652 69 Ru -0.00339 -0.00335 -0.03752 70 O 0.00409 -0.02176 -0.00760 71 O 0.00387 0.01520 0.00136 72 Ni -0.00335 -0.00025 0.04634 73 O 0.00812 -0.00089 0.00064 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197594 0.004857 20.164244 ( 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 -0.002046 0.011712 23.381337 ( 0.0000, 0.0000, 0.0000) 9 O 3.199771 -0.001238 22.731966 ( 0.0000, 0.0000, 0.0000) 10 O 1.248753 1.560020 21.418232 ( 0.0000, 0.0000, 0.0000) 11 O 5.147970 1.559585 21.417713 ( 0.0000, 0.0000, 0.0000) 12 O 0.001030 0.000708 25.786923 ( 0.0000, 0.0000, 0.0000) 13 O 4.416976 1.557836 24.663348 ( 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 3.197880 3.107804 20.163638 ( 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 -0.003016 3.111081 23.382545 ( 0.0000, 0.0000, 0.0000) 23 O 3.201286 3.116784 22.733724 ( 0.0000, 0.0000, 0.0000) 24 O 1.238645 4.660165 21.414072 ( 0.0000, 0.0000, 0.0000) 25 O 5.159151 4.660781 21.411779 ( 0.0000, 0.0000, 0.0000) 26 O 0.000172 3.117383 25.787096 ( 0.0000, 0.0000, 0.0000) 27 O 4.412960 4.680678 24.708492 ( 0.0000, 0.0000, 0.0000) 28 O 1.981710 4.681178 24.705426 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198518 6.219167 20.167037 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001239 6.221455 23.380977 ( 0.0000, 0.0000, 0.0000) 38 O 3.198330 6.219618 22.560656 ( 0.0000, 0.0000, 0.0000) 39 O 1.238565 7.781611 21.414763 ( 0.0000, 0.0000, 0.0000) 40 O 5.158958 7.781031 21.412811 ( 0.0000, 0.0000, 0.0000) 41 O -0.001814 6.222225 25.886319 ( 0.0000, 0.0000, 0.0000) 42 O 4.410981 7.766551 24.708885 ( 0.0000, 0.0000, 0.0000) 43 O 1.980297 7.763921 24.698861 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000711 0.007519 21.418453 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198437 1.557516 21.475208 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194724 -0.034357 24.911994 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002343 1.559765 24.671308 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000617 3.108831 21.418315 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199155 4.634888 21.441559 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195475 3.155981 24.913345 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000413 4.683902 24.730487 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001155 6.220785 21.423095 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198733 7.804723 21.441265 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000437 7.761354 24.731240 ( 0.0000, 0.0000, 0.0000) 70 O 3.187003 3.041012 26.600580 ( 0.0000, 0.0000, 0.0000) 71 O 3.177828 0.074312 26.599735 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.197706 6.223334 24.506586 ( 0.0000, 0.0000, 2.8000) 73 O 1.972090 1.563426 24.639829 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:49:58 -3.24 +inf -525.970101 3 1 +0.4593 iter: 2 07:50:54 -2.64 -2.65 -532.859667 3 1 +0.0641 iter: 3 07:51:51 -2.65 -1.70 -525.836316 3 1 +0.2273 iter: 4 07:52:47 -3.38 -2.87 -525.908483 3 1 +0.3861 iter: 5 07:53:43 -3.69 -3.17 -525.910856 3 1 +0.4057 iter: 6 07:54:39 -4.03 -3.59 -525.914587 2 1 +0.4207 iter: 7 07:55:35 -4.54 -3.60 -525.918152 2 1 +0.4153 iter: 8 07:56:32 -5.04 -3.91 -525.919184 2 1 +0.4070 iter: 9 07:57:28 -5.50 -3.85 -525.916650 2 1 +0.4079 iter: 10 07:58:24 -5.97 -3.89 -525.918525 2 1 +0.4079 iter: 11 07:59:21 -6.15 -4.08 -525.918178 2 1 +0.4031 iter: 12 08:00:16 -6.20 -4.12 -525.917880 2 1 +0.4062 iter: 13 08:01:12 -6.29 -4.15 -525.918191 2 1 +0.4022 iter: 14 08:02:09 -6.47 -4.31 -525.918552 2 1 +0.4025 iter: 15 08:03:05 -6.76 -4.50 -525.917635 2 1 +0.4025 iter: 16 08:04:01 -6.96 -4.30 -525.918552 2 1 +0.4020 iter: 17 08:04:57 -7.66 -4.67 -525.918463 2 1 +0.4014 Converged after 17 iterations. Dipole moment: (-59.843555, -53.062741, -0.311221) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.403724) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000414) 1 O ( 0.000000, 0.000000, 0.025011) 2 O ( 0.000000, 0.000000, -0.010008) 3 O ( 0.000000, 0.000000, -0.010013) 4 O ( 0.000000, 0.000000, -0.014230) 5 O ( 0.000000, 0.000000, -0.000432) 6 O ( 0.000000, 0.000000, -0.000200) 7 O ( 0.000000, 0.000000, -0.000191) 8 O ( 0.000000, 0.000000, -0.006166) 9 O ( 0.000000, 0.000000, -0.011102) 10 O ( 0.000000, 0.000000, -0.000233) 11 O ( 0.000000, 0.000000, -0.000231) 12 O ( 0.000000, 0.000000, -0.103444) 13 O ( 0.000000, 0.000000, 0.009962) 14 O ( 0.000000, 0.000000, -0.000485) 15 O ( 0.000000, 0.000000, 0.025048) 16 O ( 0.000000, 0.000000, -0.009893) 17 O ( 0.000000, 0.000000, -0.009894) 18 O ( 0.000000, 0.000000, -0.014553) 19 O ( 0.000000, 0.000000, -0.000445) 20 O ( 0.000000, 0.000000, -0.000616) 21 O ( 0.000000, 0.000000, -0.000617) 22 O ( 0.000000, 0.000000, -0.006417) 23 O ( 0.000000, 0.000000, -0.011191) 24 O ( 0.000000, 0.000000, 0.002577) 25 O ( 0.000000, 0.000000, 0.002623) 26 O ( 0.000000, 0.000000, -0.101402) 27 O ( 0.000000, 0.000000, 0.020333) 28 O ( 0.000000, 0.000000, 0.020189) 29 O ( 0.000000, 0.000000, -0.000617) 30 O ( 0.000000, 0.000000, 0.023558) 31 O ( 0.000000, 0.000000, -0.009864) 32 O ( 0.000000, 0.000000, -0.009872) 33 O ( 0.000000, 0.000000, -0.011779) 34 O ( 0.000000, 0.000000, 0.002546) 35 O ( 0.000000, 0.000000, -0.000627) 36 O ( 0.000000, 0.000000, -0.000614) 37 O ( 0.000000, 0.000000, -0.037298) 38 O ( 0.000000, 0.000000, 0.042482) 39 O ( 0.000000, 0.000000, 0.002573) 40 O ( 0.000000, 0.000000, 0.002624) 41 O ( 0.000000, 0.000000, -0.236248) 42 O ( 0.000000, 0.000000, 0.020278) 43 O ( 0.000000, 0.000000, 0.019568) 44 O ( 0.000000, 0.000000, 0.136886) 45 O ( 0.000000, 0.000000, 0.136942) 46 O ( 0.000000, 0.000000, 0.136395) 47 Ru ( 0.000000, 0.000000, -0.152291) 48 Ru ( 0.000000, 0.000000, 0.567245) 49 Ru ( 0.000000, 0.000000, -0.064702) 50 Ru ( 0.000000, 0.000000, 0.057123) 51 Ru ( 0.000000, 0.000000, -0.008925) 52 Ru ( 0.000000, 0.000000, -0.073748) 53 Ru ( 0.000000, 0.000000, -0.020179) 54 Ru ( 0.000000, 0.000000, 0.389201) 55 Ru ( 0.000000, 0.000000, -0.153024) 56 Ru ( 0.000000, 0.000000, 0.555355) 57 Ru ( 0.000000, 0.000000, -0.064290) 58 Ru ( 0.000000, 0.000000, 0.005538) 59 Ru ( 0.000000, 0.000000, -0.007861) 60 Ru ( 0.000000, 0.000000, -0.180690) 61 Ru ( 0.000000, 0.000000, -0.020336) 62 Ru ( 0.000000, 0.000000, -0.917999) 63 Ru ( 0.000000, 0.000000, -0.140925) 64 Ru ( 0.000000, 0.000000, 0.554812) 65 Ru ( 0.000000, 0.000000, -0.056089) 66 Ru ( 0.000000, 0.000000, 0.006042) 67 Ru ( 0.000000, 0.000000, 0.210256) 68 Ru ( 0.000000, 0.000000, -0.176190) 69 Ru ( 0.000000, 0.000000, -0.925963) 70 O ( 0.000000, 0.000000, -0.033345) 71 O ( 0.000000, 0.000000, -0.033404) 72 Ni ( 0.000000, 0.000000, 1.102130) 73 O ( 0.000000, 0.000000, 0.010264) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +391.441332 Potential: -554.008089 External: +0.000000 XC: -386.180676 Entropy (-ST): -1.601392 Local: +23.629667 -------------------------- Free energy: -526.719159 Extrapolated: -525.918463 Dipole-layer corrected work functions: 5.649094, 6.593310 eV Spin contamination: 4.160780 electrons Fermi level: -6.12120 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22430 0.24570 -6.14261 0.18444 0 341 -6.14835 0.18915 -6.09060 0.14136 0 342 -6.07929 0.13224 -6.06771 0.12312 0 343 -6.01965 0.08863 -6.02865 0.09461 1 340 -6.20902 0.23548 -6.20637 0.23364 1 341 -6.20066 0.22960 -6.13171 0.17542 1 342 -6.13287 0.17638 -6.12787 0.17222 1 343 -6.03002 0.09554 -6.05795 0.11564 No gap Forces in eV/Ang: 0 O 0.00015 -0.00775 -0.31740 1 O 0.00033 -0.01565 0.44043 2 O -0.46957 0.00013 -0.66490 3 O 0.46931 0.00011 -0.66498 4 O 0.00398 -0.00282 0.02406 5 O 0.00383 0.07880 0.34952 6 O -0.00748 0.00105 -0.06251 7 O 0.00757 0.00146 -0.06187 8 O -0.00169 -0.00372 -0.02564 9 O 0.00096 0.00282 0.02225 10 O -0.01478 0.00080 0.02947 11 O 0.01397 0.00093 0.02713 12 O -0.00509 -0.00340 -0.03710 13 O 0.00418 -0.00253 -0.00703 14 O 0.00014 0.01257 -0.31712 15 O 0.00011 0.01339 0.44066 16 O -0.47015 -0.00417 -0.66506 17 O 0.47005 -0.00425 -0.66515 18 O 0.00370 0.00422 0.02138 19 O 0.00389 -0.05346 0.34402 20 O -0.04837 0.00446 -0.04940 21 O 0.04877 0.00484 -0.04811 22 O 0.00184 -0.03176 -0.02763 23 O -0.00130 0.00066 0.02645 24 O -0.00116 -0.00083 -0.00396 25 O -0.00246 0.00112 -0.00265 26 O -0.00448 0.00214 -0.03542 27 O -0.02189 -0.01236 0.00871 28 O 0.00374 0.00543 0.01150 29 O 0.00007 0.00133 -0.33319 30 O -0.00056 -0.00018 0.42140 31 O -0.47002 0.00421 -0.66494 32 O 0.46991 0.00429 -0.66506 33 O -0.00289 0.00216 0.02976 34 O 0.00617 0.01205 0.38764 35 O -0.04914 -0.00102 -0.04826 36 O 0.04946 -0.00174 -0.04746 37 O -0.00282 -0.00451 0.01662 38 O 0.00758 -0.00012 0.02002 39 O 0.00034 0.00039 -0.00450 40 O -0.00367 0.00050 -0.00173 41 O 0.01539 0.00177 0.03038 42 O -0.02178 0.01582 0.00663 43 O 0.01359 0.00971 0.03301 44 O 0.00009 0.00472 1.51057 45 O 0.00005 -0.00528 1.51071 46 O -0.00008 -0.00044 1.52347 47 Ru 0.00011 -0.00556 1.63763 48 Ru 0.00013 -0.00006 -2.46443 49 Ru -0.00087 0.04463 0.30281 50 Ru -0.00118 -0.00416 -0.34016 51 Ru -0.00186 -0.00355 0.00375 52 Ru -0.00130 0.00209 -0.02179 53 Ru -0.01175 0.01048 0.00716 54 Ru -0.00102 -0.00656 0.01496 55 Ru 0.00013 0.00563 1.63783 56 Ru 0.00033 0.00813 -2.45099 57 Ru -0.00046 -0.03508 0.30067 58 Ru -0.00218 0.01921 -0.34332 59 Ru -0.00153 0.00551 0.00349 60 Ru -0.00073 -0.00463 0.00925 61 Ru -0.00110 -0.01351 0.00155 62 Ru -0.00183 -0.02233 -0.03487 63 Ru 0.00011 -0.00005 1.64152 64 Ru 0.00014 -0.00752 -2.45002 65 Ru 0.00253 0.00207 0.35575 66 Ru -0.00206 -0.02464 -0.34348 67 Ru -0.00371 0.00124 -0.05628 68 Ru -0.00092 0.00402 0.00936 69 Ru -0.01094 0.01027 -0.04459 70 O 0.00238 -0.00771 -0.01078 71 O -0.00141 0.01601 -0.00282 72 Ni -0.00897 -0.00321 0.02205 73 O 0.00590 -0.00185 -0.00177 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197686 0.004760 20.164862 ( 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 -0.002129 0.010426 23.381031 ( 0.0000, 0.0000, 0.0000) 9 O 3.199739 -0.001423 22.732529 ( 0.0000, 0.0000, 0.0000) 10 O 1.248412 1.560063 21.419089 ( 0.0000, 0.0000, 0.0000) 11 O 5.148478 1.559643 21.418534 ( 0.0000, 0.0000, 0.0000) 12 O 0.000825 0.000302 25.786154 ( 0.0000, 0.0000, 0.0000) 13 O 4.417139 1.557828 24.663237 ( 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 3.197961 3.107914 20.164269 ( 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 -0.002955 3.111446 23.382103 ( 0.0000, 0.0000, 0.0000) 23 O 3.201100 3.117029 22.734406 ( 0.0000, 0.0000, 0.0000) 24 O 1.238734 4.660212 21.413922 ( 0.0000, 0.0000, 0.0000) 25 O 5.158891 4.660907 21.411781 ( 0.0000, 0.0000, 0.0000) 26 O -0.000074 3.117523 25.786600 ( 0.0000, 0.0000, 0.0000) 27 O 4.412423 4.680380 24.709291 ( 0.0000, 0.0000, 0.0000) 28 O 1.981859 4.680724 24.706751 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198296 6.219205 20.167786 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001163 6.221353 23.379910 ( 0.0000, 0.0000, 0.0000) 38 O 3.198152 6.219656 22.561577 ( 0.0000, 0.0000, 0.0000) 39 O 1.238654 7.781699 21.414600 ( 0.0000, 0.0000, 0.0000) 40 O 5.158665 7.781061 21.412773 ( 0.0000, 0.0000, 0.0000) 41 O -0.001830 6.222314 25.883894 ( 0.0000, 0.0000, 0.0000) 42 O 4.410301 7.767198 24.709700 ( 0.0000, 0.0000, 0.0000) 43 O 1.980476 7.764480 24.700251 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000686 0.007319 21.418588 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198553 1.557531 21.475210 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194519 -0.033352 24.912429 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002386 1.559574 24.671354 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000633 3.109144 21.418365 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199027 4.635040 21.442394 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195424 3.155226 24.913569 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000391 4.683396 24.729015 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001053 6.220853 21.421813 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198601 7.804640 21.442098 ( 0.0000, 0.0000, 0.0000) 69 Ru -0.000557 7.761439 24.729528 ( 0.0000, 0.0000, 0.0000) 70 O 3.186963 3.039807 26.600585 ( 0.0000, 0.0000, 0.0000) 71 O 3.177962 0.075019 26.600032 ( 0.0000, 0.0000, 0.0000) 72 Ni 3.197592 6.223444 24.508920 ( 0.0000, 0.0000, 2.8000) 73 O 1.972015 1.563389 24.639834 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:07:06 -3.87 +inf -525.921276 3 1 +0.4210 iter: 2 08:08:03 -3.57 -3.13 -526.717882 3 1 +0.2197 iter: 3 08:08:59 -3.48 -2.18 -525.893602 2 1 +0.3424 iter: 4 08:09:55 -4.23 -3.37 -525.913248 3 1 +0.3895 iter: 5 08:10:52 -4.48 -3.76 -525.915063 2 1 +0.3961 iter: 6 08:11:48 -4.78 -4.02 -525.917775 2 1 +0.4022 iter: 7 08:12:44 -5.27 -3.98 -525.919247 2 1 +0.3988 iter: 8 08:13:40 -5.80 -4.24 -525.919337 1 1 +0.3973 iter: 9 08:14:36 -6.24 -4.31 -525.918342 2 1 +0.3968 iter: 10 08:15:32 -6.57 -4.14 -525.919431 2 1 +0.3952 iter: 11 08:16:28 -6.83 -4.41 -525.919383 2 1 +0.3940 iter: 12 08:17:25 -6.88 -4.49 -525.918805 2 1 +0.3961 iter: 13 08:18:21 -6.99 -4.22 -525.919238 2 1 +0.3931 iter: 14 08:19:17 -7.22 -4.64 -525.919548 2 1 +0.3927 iter: 15 08:20:13 -7.54 -4.75 -525.919383 2 1 +0.3921 Converged after 15 iterations. Dipole moment: (-59.808474, -52.991931, -0.311110) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.394314) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000402) 1 O ( 0.000000, 0.000000, 0.024963) 2 O ( 0.000000, 0.000000, -0.010058) 3 O ( 0.000000, 0.000000, -0.010063) 4 O ( 0.000000, 0.000000, -0.014266) 5 O ( 0.000000, 0.000000, -0.000440) 6 O ( 0.000000, 0.000000, -0.000194) 7 O ( 0.000000, 0.000000, -0.000184) 8 O ( 0.000000, 0.000000, -0.006644) 9 O ( 0.000000, 0.000000, -0.011111) 10 O ( 0.000000, 0.000000, -0.000089) 11 O ( 0.000000, 0.000000, -0.000076) 12 O ( 0.000000, 0.000000, -0.105444) 13 O ( 0.000000, 0.000000, 0.009831) 14 O ( 0.000000, 0.000000, -0.000467) 15 O ( 0.000000, 0.000000, 0.025001) 16 O ( 0.000000, 0.000000, -0.009928) 17 O ( 0.000000, 0.000000, -0.009928) 18 O ( 0.000000, 0.000000, -0.014598) 19 O ( 0.000000, 0.000000, -0.000439) 20 O ( 0.000000, 0.000000, -0.000602) 21 O ( 0.000000, 0.000000, -0.000603) 22 O ( 0.000000, 0.000000, -0.006890) 23 O ( 0.000000, 0.000000, -0.011243) 24 O ( 0.000000, 0.000000, 0.002655) 25 O ( 0.000000, 0.000000, 0.002707) 26 O ( 0.000000, 0.000000, -0.103898) 27 O ( 0.000000, 0.000000, 0.020415) 28 O ( 0.000000, 0.000000, 0.020193) 29 O ( 0.000000, 0.000000, -0.000604) 30 O ( 0.000000, 0.000000, 0.023519) 31 O ( 0.000000, 0.000000, -0.009899) 32 O ( 0.000000, 0.000000, -0.009906) 33 O ( 0.000000, 0.000000, -0.011826) 34 O ( 0.000000, 0.000000, 0.002457) 35 O ( 0.000000, 0.000000, -0.000612) 36 O ( 0.000000, 0.000000, -0.000600) 37 O ( 0.000000, 0.000000, -0.036886) 38 O ( 0.000000, 0.000000, 0.042365) 39 O ( 0.000000, 0.000000, 0.002648) 40 O ( 0.000000, 0.000000, 0.002709) 41 O ( 0.000000, 0.000000, -0.236199) 42 O ( 0.000000, 0.000000, 0.020414) 43 O ( 0.000000, 0.000000, 0.019642) 44 O ( 0.000000, 0.000000, 0.137340) 45 O ( 0.000000, 0.000000, 0.137398) 46 O ( 0.000000, 0.000000, 0.136794) 47 Ru ( 0.000000, 0.000000, -0.152020) 48 Ru ( 0.000000, 0.000000, 0.568002) 49 Ru ( 0.000000, 0.000000, -0.064735) 50 Ru ( 0.000000, 0.000000, 0.056258) 51 Ru ( 0.000000, 0.000000, -0.004469) 52 Ru ( 0.000000, 0.000000, -0.075256) 53 Ru ( 0.000000, 0.000000, -0.019997) 54 Ru ( 0.000000, 0.000000, 0.369963) 55 Ru ( 0.000000, 0.000000, -0.152730) 56 Ru ( 0.000000, 0.000000, 0.555927) 57 Ru ( 0.000000, 0.000000, -0.064388) 58 Ru ( 0.000000, 0.000000, 0.005352) 59 Ru ( 0.000000, 0.000000, -0.003301) 60 Ru ( 0.000000, 0.000000, -0.181377) 61 Ru ( 0.000000, 0.000000, -0.019822) 62 Ru ( 0.000000, 0.000000, -0.915831) 63 Ru ( 0.000000, 0.000000, -0.140269) 64 Ru ( 0.000000, 0.000000, 0.555389) 65 Ru ( 0.000000, 0.000000, -0.056043) 66 Ru ( 0.000000, 0.000000, 0.005833) 67 Ru ( 0.000000, 0.000000, 0.209825) 68 Ru ( 0.000000, 0.000000, -0.176915) 69 Ru ( 0.000000, 0.000000, -0.922532) 70 O ( 0.000000, 0.000000, -0.033302) 71 O ( 0.000000, 0.000000, -0.033580) 72 Ni ( 0.000000, 0.000000, 1.102400) 73 O ( 0.000000, 0.000000, 0.010116) Energy contributions relative to reference atoms: (reference = -2978342.916744) Kinetic: +391.522822 Potential: -554.073099 External: +0.000000 XC: -386.196719 Entropy (-ST): -1.600661 Local: +23.627944 -------------------------- Free energy: -526.719713 Extrapolated: -525.919383 Dipole-layer corrected work functions: 5.649447, 6.593330 eV Spin contamination: 4.152397 electrons Fermi level: -6.12139 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.22432 0.24559 -6.14152 0.18339 0 341 -6.14786 0.18860 -6.09033 0.14099 0 342 -6.07887 0.13176 -6.06757 0.12287 0 343 -6.01979 0.08861 -6.03101 0.09609 1 340 -6.20960 0.23575 -6.20704 0.23398 1 341 -6.20131 0.22993 -6.13291 0.17626 1 342 -6.13316 0.17647 -6.13089 0.17458 1 343 -6.02998 0.09539 -6.05814 0.11565 No gap Forces in eV/Ang: 0 O 0.00015 -0.00771 -0.31796 1 O 0.00027 -0.01566 0.44172 2 O -0.46964 0.00013 -0.66547 3 O 0.46938 0.00011 -0.66555 4 O 0.00325 0.00070 0.01606 5 O 0.00395 0.07967 0.35139 6 O -0.00772 0.00106 -0.06157 7 O 0.00784 0.00145 -0.06071 8 O -0.00138 -0.00341 -0.01786 9 O 0.00063 0.00381 0.01707 10 O -0.00893 0.00034 0.01853 11 O 0.00544 0.00075 0.01625 12 O -0.00370 -0.00038 -0.03437 13 O 0.00454 -0.00360 -0.00554 14 O 0.00013 0.01265 -0.31779 15 O 0.00006 0.01335 0.44199 16 O -0.47021 -0.00410 -0.66566 17 O 0.47013 -0.00417 -0.66574 18 O 0.00310 0.00176 0.01230 19 O 0.00400 -0.05379 0.34577 20 O -0.04857 0.00491 -0.04855 21 O 0.04893 0.00501 -0.04720 22 O 0.00108 -0.02978 -0.01892 23 O -0.00111 0.00072 0.02201 24 O -0.00283 0.00020 -0.00413 25 O 0.00006 0.00086 -0.00309 26 O -0.00203 -0.00076 -0.03414 27 O -0.01144 -0.00940 0.00428 28 O -0.00228 0.00917 0.00269 29 O 0.00006 0.00144 -0.33336 30 O -0.00044 -0.00015 0.42323 31 O -0.47011 0.00415 -0.66553 32 O 0.46999 0.00421 -0.66563 33 O -0.00225 0.00236 0.02283 34 O 0.00594 0.01243 0.37872 35 O -0.04929 -0.00142 -0.04748 36 O 0.04958 -0.00182 -0.04659 37 O -0.00434 -0.00255 0.02408 38 O 0.00752 0.00072 0.01572 39 O -0.00107 -0.00134 -0.00469 40 O -0.00092 -0.00003 -0.00226 41 O 0.01217 -0.00438 0.03031 42 O -0.01473 0.01131 0.00495 43 O 0.00605 0.00356 0.02925 44 O 0.00010 0.00467 1.50892 45 O 0.00006 -0.00524 1.50903 46 O -0.00010 -0.00043 1.52198 47 Ru 0.00011 -0.00559 1.63638 48 Ru 0.00017 -0.00006 -2.46453 49 Ru -0.00077 0.04368 0.30756 50 Ru -0.00121 -0.00442 -0.33948 51 Ru -0.00105 -0.00427 -0.00316 52 Ru -0.00329 0.00255 -0.01109 53 Ru -0.00770 -0.00762 0.00679 54 Ru -0.00083 -0.00597 0.00357 55 Ru 0.00012 0.00567 1.63661 56 Ru 0.00030 0.00818 -2.45123 57 Ru -0.00039 -0.03404 0.30529 58 Ru -0.00195 0.01766 -0.34573 59 Ru -0.00127 0.00402 -0.00236 60 Ru -0.00098 -0.00350 0.00759 61 Ru -0.00245 0.00422 -0.00088 62 Ru -0.00498 -0.01446 -0.02336 63 Ru 0.00011 -0.00004 1.64038 64 Ru 0.00013 -0.00757 -2.45028 65 Ru 0.00187 0.00198 0.36199 66 Ru -0.00182 -0.02304 -0.34561 67 Ru -0.00252 0.00036 -0.03362 68 Ru -0.00086 0.00342 0.00838 69 Ru -0.01121 0.00609 -0.03069 70 O 0.00032 -0.00450 -0.00218 71 O -0.00332 0.01680 0.00396 72 Ni -0.00934 -0.00251 0.01585 73 O 0.00134 -0.00315 -0.00081 Writing to Ni-B2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 70.447 70.446 0.2% | Symmetrize density: 0.001 0.001 0.0% | Forces: 203.858 203.858 0.7% | Hamiltonian: 9.660 0.010 0.0% | Atomic: 0.008 0.008 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.009 0.009 0.0% | Communicate: 4.749 4.749 0.0% | Hartree integrate/restrict: 0.084 0.084 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.295 0.872 0.0% | Communicate bwd 0: 0.269 0.269 0.0% | Communicate bwd 1: 0.265 0.265 0.0% | Communicate fwd 0: 0.240 0.240 0.0% | Communicate fwd 1: 0.301 0.301 0.0% | fft: 0.164 0.164 0.0% | fft2: 0.184 0.184 0.0% | XC 3D grid: 2.494 2.494 0.0% | vbar: 0.011 0.011 0.0% | LCAO initialization: 45.986 4.011 0.0% | LCAO eigensolver: 21.402 0.027 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.439 7.439 0.0% | Orbital Layouts: 13.875 13.875 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.060 0.060 0.0% | LCAO to grid: 17.455 17.455 0.1% | Set positions (LCAO WFS): 3.118 2.458 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.369 0.369 0.0% | mktci: 0.286 0.286 0.0% | Redistribute: 0.017 0.017 0.0% | SCF-cycle: 28625.568 217.842 0.7% | Davidson: 27959.846 4345.775 14.6% |-----| Apply hamiltonian: 586.630 586.630 2.0% || Subspace diag: 4397.485 0.270 0.0% | calc_h_matrix: 1589.136 1101.915 3.7% || Apply hamiltonian: 487.221 487.221 1.6% || diagonalize: 233.355 233.355 0.8% | rotate_psi: 2574.724 2574.724 8.7% |--| calc. matrices: 11151.683 8005.790 27.0% |----------| Apply hamiltonian: 3145.893 3145.893 10.6% |---| diagonalize: 2387.976 2387.976 8.0% |--| rotate_psi: 5090.298 5090.298 17.1% |------| Density: 61.486 0.015 0.0% | Atomic density matrices: 9.538 9.538 0.0% | Mix: 2.956 2.956 0.0% | Multipole moments: 0.760 0.760 0.0% | Pseudo density: 48.219 48.204 0.2% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 287.702 0.304 0.0% | Atomic: 0.231 0.227 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.270 0.270 0.0% | Communicate: 141.846 141.846 0.5% | Hartree integrate/restrict: 2.587 2.587 0.0% | Poisson: 68.657 26.027 0.1% | Communicate bwd 0: 8.313 8.313 0.0% | Communicate bwd 1: 8.137 8.137 0.0% | Communicate fwd 0: 7.377 7.377 0.0% | Communicate fwd 1: 8.575 8.575 0.0% | fft: 4.668 4.668 0.0% | fft2: 5.560 5.560 0.0% | XC 3D grid: 73.454 73.454 0.2% | vbar: 0.353 0.353 0.0% | Orthonormalize: 98.691 0.015 0.0% | calc_s_matrix: 16.905 16.905 0.1% | inverse-cholesky: 40.584 40.584 0.1% | projections: 0.003 0.003 0.0% | rotate_psi_s: 41.184 41.184 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 749.370 749.370 2.5% || ------------------------------------------------------------------- Total: 29704.908 100.0% Memory usage: 523.17 MiB Date: Thu Jun 9 08:20:28 2022