___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node247.cluster Date: Mon Jun 13 20:31:51 2022 Arch: x86_64 Pid: 53145 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: -2810497.861378 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 103.65 MiB Calculator: 229.67 MiB Density: 6.58 MiB Arrays: 2.10 MiB Localized functions: 3.90 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: 221.27 MiB Arrays psit_nG: 145.20 MiB Eigensolver: 75.02 MiB Projections: 0.50 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: 72 Number of atomic orbitals: 1314 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set ORu O O Ni ORu O O O O NiO Ru O O ORu O O Ru NiO 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 3.192223 -0.000273 20.171778 ( 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 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 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 3.192193 3.108995 20.171937 ( 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 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 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 3.204165 6.217448 20.182013 ( 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 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 0.003138 6.216907 25.814199 ( 0.0000, 0.0000, 0.0000) 42 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 43 O 1.999031 7.751599 24.617311 ( 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 -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.030854 1.555053 24.737207 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.028857 4.672997 24.677563 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.206120 6.217839 24.829748 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.242174 3.092076 24.760342 ( 0.0000, 0.0000, 2.8000) 70 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:33:55 +0.44 +inf -642.985808 3 1 +0.2561 iter: 2 20:34:57 -0.20 -1.11 -680.085102 36 1 +0.0592 iter: 3 20:36:00 -0.14 -1.10 -840.519118 36 1 +5.5591 iter: 4 20:37:02 -0.77 -0.88 -566.432029 37 1 +0.2761 iter: 5 20:38:04 -0.38 -1.19 -629.429313 38 1 +0.2563 iter: 6 20:39:06 -0.51 -1.18 -550.059016 36 1 +2.5008 iter: 7 20:40:08 -1.18 -1.27 -514.205537 37 1 +4.5366 iter: 8 20:41:11 -1.55 -1.43 -513.037724 37 1 +5.7616 iter: 9 20:42:13 -1.95 -1.47 -508.795154 4 1 +4.2293 iter: 10 20:43:16 -2.11 -1.52 -509.458449 3 1 +3.7744 iter: 11 20:44:18 -2.21 -1.53 -511.148114 3 1 +5.2962 iter: 12 20:45:21 -1.98 -1.53 -510.861490 3 1 +4.3131 iter: 13 20:46:23 -1.93 -1.57 -507.773378 37 1 +4.2315 iter: 14 20:47:25 -2.15 -1.71 -510.678968 3 1 +3.6281 iter: 15 20:48:28 -2.31 -1.66 -508.333631 4 1 +3.8024 iter: 16 20:49:30 -1.97 -1.88 -511.188401 4 1 +4.2790 iter: 17 20:50:32 -2.51 -1.82 -508.822787 2 1 +3.8314 iter: 18 20:51:34 -3.05 -2.03 -508.658545 3 1 +3.6739 iter: 19 20:52:36 -2.67 -2.04 -508.487513 3 1 +4.4219 iter: 20 20:53:40 -2.84 -2.01 -507.465453 4 1 +4.2179 iter: 21 20:54:42 -3.05 -2.35 -507.626912 3 1 +3.9670 iter: 22 20:55:45 -3.09 -2.32 -508.201004 3 1 +3.8825 iter: 23 20:56:47 -3.29 -2.15 -507.370717 3 1 +3.8774 iter: 24 20:57:49 -3.73 -2.65 -507.398480 3 1 +3.8737 iter: 25 20:58:51 -3.95 -2.65 -507.400821 3 1 +3.7791 iter: 26 20:59:53 -4.27 -2.63 -507.422563 3 1 +3.8078 iter: 27 21:00:56 -4.09 -2.64 -507.352933 3 1 +3.8387 iter: 28 21:01:58 -4.28 -2.88 -507.364094 2 1 +3.8108 iter: 29 21:03:00 -4.22 -2.91 -507.416292 3 1 +3.7437 iter: 30 21:04:02 -3.83 -2.80 -507.413109 3 1 +3.8552 iter: 31 21:05:04 -4.33 -2.63 -507.372645 2 1 +3.8040 iter: 32 21:06:06 -4.68 -3.16 -507.389072 3 1 +3.8317 iter: 33 21:07:08 -4.73 -2.83 -507.378323 2 1 +3.7753 iter: 34 21:08:10 -4.97 -3.45 -507.381195 2 1 +3.7617 iter: 35 21:09:12 -5.02 -3.41 -507.388814 2 1 +3.7238 iter: 36 21:10:14 -5.54 -3.48 -507.387231 2 1 +3.7067 iter: 37 21:11:17 -5.61 -3.65 -507.391197 2 1 +3.6887 iter: 38 21:12:19 -5.73 -3.63 -507.392262 2 1 +3.6745 iter: 39 21:13:21 -5.47 -3.75 -507.404047 3 1 +3.6519 iter: 40 21:14:23 -5.13 -3.64 -507.409135 2 1 +3.6235 iter: 41 21:15:26 -5.15 -3.87 -507.411505 2 1 +3.6007 iter: 42 21:16:28 -5.25 -3.61 -507.413757 2 1 +3.5936 iter: 43 21:17:31 -5.47 -4.08 -507.415196 2 1 +3.5901 iter: 44 21:18:33 -5.64 -4.05 -507.416564 2 1 +3.5853 iter: 45 21:19:36 -5.99 -3.95 -507.417644 2 1 +3.5841 iter: 46 21:20:38 -6.20 -3.94 -507.419284 2 1 +3.5790 iter: 47 21:21:40 -6.23 -3.95 -507.421625 2 1 +3.5766 iter: 48 21:22:43 -5.98 -3.97 -507.426748 2 1 +3.5708 iter: 49 21:23:45 -5.76 -3.67 -507.421511 2 1 +3.5728 iter: 50 21:24:47 -5.54 -3.67 -507.432794 2 1 +3.5660 iter: 51 21:25:50 -5.38 -3.99 -507.440510 2 1 +3.5613 iter: 52 21:26:52 -5.32 -4.08 -507.444285 2 1 +3.5572 iter: 53 21:27:54 -5.26 -4.03 -507.433574 2 1 +3.5626 iter: 54 21:28:56 -5.94 -3.82 -507.438562 2 1 +3.5591 iter: 55 21:29:59 -5.79 -3.84 -507.441471 2 1 +3.5584 iter: 56 21:31:01 -5.10 -3.94 -507.459434 2 1 +3.5541 iter: 57 21:32:04 -4.79 -4.11 -507.474146 2 1 +3.5584 iter: 58 21:33:06 -4.89 -3.98 -507.477389 2 1 +3.5717 iter: 59 21:34:08 -5.01 -3.80 -507.482523 2 1 +3.5818 iter: 60 21:35:10 -5.32 -3.81 -507.475915 2 1 +3.5865 iter: 61 21:36:12 -5.90 -3.82 -507.481273 2 1 +3.5911 iter: 62 21:37:15 -4.97 -3.86 -507.500039 2 1 +3.6013 iter: 63 21:38:17 -4.20 -3.89 -507.531509 2 1 +3.6310 iter: 64 21:39:20 -4.40 -3.59 -507.534114 2 1 +3.6579 iter: 65 21:40:22 -4.64 -3.76 -507.534491 2 1 +3.6780 iter: 66 21:41:24 -4.66 -3.31 -507.520652 2 1 +3.6837 iter: 67 21:42:27 -5.32 -3.66 -507.523890 2 1 +3.6774 iter: 68 21:43:29 -4.80 -3.70 -507.539840 2 1 +3.7101 iter: 69 21:44:31 -4.44 -3.46 -507.547161 3 1 +3.7185 iter: 70 21:45:33 -4.70 -3.38 -507.549319 2 1 +3.7202 iter: 71 21:46:36 -4.56 -3.51 -507.532463 2 1 +3.7112 iter: 72 21:47:38 -4.75 -3.60 -507.532479 2 1 +3.6974 iter: 73 21:48:40 -4.59 -3.65 -507.544466 2 1 +3.7182 iter: 74 21:49:43 -5.12 -3.71 -507.548108 2 1 +3.7401 iter: 75 21:50:46 -5.38 -3.66 -507.545549 2 1 +3.7489 iter: 76 21:51:48 -4.29 -3.53 -507.510052 2 1 +3.6508 iter: 77 21:52:51 -4.17 -3.28 -507.545436 2 1 +3.7222 iter: 78 21:53:53 -4.48 -3.82 -507.550841 2 1 +3.7609 iter: 79 21:54:56 -4.55 -3.68 -507.557334 2 1 +3.8080 iter: 80 21:55:58 -4.96 -3.72 -507.558866 2 1 +3.8170 iter: 81 21:57:00 -5.34 -3.61 -507.559227 2 1 +3.8228 iter: 82 21:58:02 -5.40 -3.63 -507.558523 2 1 +3.8426 iter: 83 21:59:05 -5.83 -3.95 -507.557683 2 1 +3.8393 iter: 84 22:00:07 -5.69 -3.94 -507.561285 2 1 +3.8669 iter: 85 22:01:10 -5.47 -4.12 -507.563381 2 1 +3.8940 iter: 86 22:02:12 -5.90 -4.10 -507.563354 2 1 +3.9038 iter: 87 22:03:14 -6.24 -4.12 -507.562857 2 1 +3.9057 iter: 88 22:04:17 -6.01 -4.11 -507.560094 2 1 +3.8960 iter: 89 22:05:19 -6.34 -4.18 -507.561502 2 1 +3.8916 iter: 90 22:06:21 -6.71 -4.10 -507.560949 2 1 +3.8884 iter: 91 22:07:23 -6.71 -4.24 -507.560232 2 1 +3.8902 iter: 92 22:08:26 -6.56 -4.24 -507.560524 2 1 +3.9011 iter: 93 22:09:28 -6.06 -4.33 -507.561187 2 1 +3.9260 iter: 94 22:10:30 -5.87 -4.35 -507.560582 2 1 +3.9420 iter: 95 22:11:32 -6.07 -4.36 -507.560607 2 1 +3.9510 iter: 96 22:12:34 -6.21 -4.45 -507.561019 2 1 +3.9610 iter: 97 22:13:36 -6.27 -4.38 -507.561203 2 1 +3.9709 iter: 98 22:14:38 -6.38 -4.50 -507.561719 2 1 +3.9764 iter: 99 22:15:41 -6.38 -4.54 -507.562357 2 1 +3.9860 iter: 100 22:16:43 -6.48 -4.60 -507.562301 2 1 +3.9875 iter: 101 22:17:45 -6.81 -4.59 -507.562314 2 1 +3.9827 iter: 102 22:18:48 -7.18 -4.47 -507.562423 2 1 +3.9802 iter: 103 22:19:51 -6.99 -4.36 -507.562142 2 1 +3.9874 iter: 104 22:20:53 -6.68 -4.59 -507.562397 2 1 +3.9940 iter: 105 22:21:56 -6.48 -4.63 -507.562771 2 1 +4.0014 iter: 106 22:22:58 -6.43 -4.66 -507.562999 2 1 +4.0047 iter: 107 22:24:00 -6.58 -4.70 -507.563364 2 1 +4.0061 iter: 108 22:25:02 -6.89 -4.71 -507.563081 2 1 +4.0033 iter: 109 22:26:05 -6.94 -4.58 -507.563629 2 1 +4.0004 iter: 110 22:27:07 -7.06 -4.74 -507.564130 2 1 +3.9938 iter: 111 22:28:09 -7.07 -4.74 -507.564344 2 1 +3.9883 iter: 112 22:29:11 -6.82 -4.69 -507.564775 2 1 +3.9862 iter: 113 22:30:14 -6.81 -4.93 -507.564984 2 1 +3.9842 iter: 114 22:31:16 -7.02 -4.92 -507.564889 2 1 +3.9821 iter: 115 22:32:18 -7.36 -4.77 -507.564897 2 1 +3.9871 iter: 116 22:33:21 -7.28 -4.82 -507.565285 2 1 +3.9855 iter: 117 22:34:23 -6.88 -4.69 -507.564844 2 1 +3.9814 iter: 118 22:35:25 -6.50 -4.59 -507.565563 2 1 +3.9770 iter: 119 22:36:27 -6.67 -4.93 -507.565829 2 1 +3.9734 iter: 120 22:37:29 -6.81 -4.88 -507.565992 2 1 +3.9721 iter: 121 22:38:31 -7.09 -4.90 -507.566097 2 1 +3.9715 iter: 122 22:39:33 -7.11 -4.89 -507.566088 2 1 +3.9720 iter: 123 22:40:36 -7.18 -4.78 -507.565968 2 1 +3.9738 iter: 124 22:41:38 -7.56 -4.67 -507.565767 2 1 +3.9743 Converged after 124 iterations. Dipole moment: (-79.768871, -50.200036, 0.003813) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.990150) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002677) 1 O ( 0.000000, 0.000000, 0.024011) 2 O ( 0.000000, 0.000000, -0.004049) 3 O ( 0.000000, 0.000000, -0.003966) 4 O ( 0.000000, 0.000000, 0.001242) 5 O ( 0.000000, 0.000000, -0.001772) 6 O ( 0.000000, 0.000000, -0.001301) 7 O ( 0.000000, 0.000000, -0.001194) 8 O ( 0.000000, 0.000000, -0.007658) 9 O ( 0.000000, 0.000000, 0.112064) 10 O ( 0.000000, 0.000000, 0.002700) 11 O ( 0.000000, 0.000000, 0.002653) 12 O ( 0.000000, 0.000000, -0.127884) 13 O ( 0.000000, 0.000000, 0.026293) 14 O ( 0.000000, 0.000000, 0.002660) 15 O ( 0.000000, 0.000000, 0.024040) 16 O ( 0.000000, 0.000000, -0.003930) 17 O ( 0.000000, 0.000000, -0.003959) 18 O ( 0.000000, 0.000000, 0.001170) 19 O ( 0.000000, 0.000000, -0.001833) 20 O ( 0.000000, 0.000000, -0.001289) 21 O ( 0.000000, 0.000000, -0.001402) 22 O ( 0.000000, 0.000000, -0.007295) 23 O ( 0.000000, 0.000000, 0.113050) 24 O ( 0.000000, 0.000000, 0.002950) 25 O ( 0.000000, 0.000000, 0.001779) 26 O ( 0.000000, 0.000000, -0.128440) 27 O ( 0.000000, 0.000000, 0.021603) 28 O ( 0.000000, 0.000000, 0.027909) 29 O ( 0.000000, 0.000000, 0.003699) 30 O ( 0.000000, 0.000000, 0.023920) 31 O ( 0.000000, 0.000000, -0.003925) 32 O ( 0.000000, 0.000000, -0.003947) 33 O ( 0.000000, 0.000000, 0.001252) 34 O ( 0.000000, 0.000000, -0.001343) 35 O ( 0.000000, 0.000000, -0.001291) 36 O ( 0.000000, 0.000000, -0.001384) 37 O ( 0.000000, 0.000000, -0.005553) 38 O ( 0.000000, 0.000000, 0.115015) 39 O ( 0.000000, 0.000000, 0.003015) 40 O ( 0.000000, 0.000000, 0.001757) 41 O ( 0.000000, 0.000000, -0.136418) 42 O ( 0.000000, 0.000000, 0.022877) 43 O ( 0.000000, 0.000000, 0.029450) 44 O ( 0.000000, 0.000000, 0.131782) 45 O ( 0.000000, 0.000000, 0.131769) 46 O ( 0.000000, 0.000000, 0.131471) 47 Ru ( 0.000000, 0.000000, -0.063238) 48 Ru ( 0.000000, 0.000000, 0.533269) 49 Ru ( 0.000000, 0.000000, -0.089484) 50 Ru ( 0.000000, 0.000000, 0.019454) 51 Ru ( 0.000000, 0.000000, 0.064984) 52 Ru ( 0.000000, 0.000000, 0.069370) 53 Ru ( 0.000000, 0.000000, -0.547862) 54 Ru ( 0.000000, 0.000000, -0.063449) 55 Ru ( 0.000000, 0.000000, 0.532976) 56 Ru ( 0.000000, 0.000000, -0.089617) 57 Ru ( 0.000000, 0.000000, 0.011461) 58 Ru ( 0.000000, 0.000000, 0.066580) 59 Ru ( 0.000000, 0.000000, 0.138164) 60 Ru ( 0.000000, 0.000000, -0.587708) 61 Ru ( 0.000000, 0.000000, -0.057126) 62 Ru ( 0.000000, 0.000000, 0.532660) 63 Ru ( 0.000000, 0.000000, -0.092903) 64 Ru ( 0.000000, 0.000000, 0.011815) 65 Ru ( 0.000000, 0.000000, 0.092638) 66 Ru ( 0.000000, 0.000000, 0.134147) 67 Ru ( 0.000000, 0.000000, -0.586620) 68 Ni ( 0.000000, 0.000000, 1.053465) 69 Ni ( 0.000000, 0.000000, 1.055220) 70 O ( 0.000000, 0.000000, 0.038364) 71 Ni ( 0.000000, 0.000000, 1.081888) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +373.821655 Potential: -524.620066 External: +0.000000 XC: -379.388612 Entropy (-ST): -1.623579 Local: +23.433046 -------------------------- Free energy: -508.377556 Extrapolated: -507.565767 Dipole-layer corrected work functions: 5.648281, 5.636714 eV Spin contamination: 3.081067 electrons Fermi level: -5.64250 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.83721 0.29171 -5.61114 0.14075 0 335 -5.83170 0.28966 -5.58046 0.11657 0 336 -5.80950 0.28053 -5.54605 0.09200 0 337 -5.68911 0.20482 -5.51934 0.07530 1 334 -5.79561 0.27406 -5.62339 0.15079 1 335 -5.77294 0.26219 -5.54090 0.08860 1 336 -5.69836 0.21204 -5.52311 0.07753 1 337 -5.69128 0.20653 -5.51367 0.07205 No gap Forces in eV/Ang: 0 O -0.00038 -0.00118 -0.31559 1 O -0.00043 0.00407 0.37795 2 O -0.46971 0.00004 -0.66766 3 O 0.47166 0.00004 -0.66635 4 O -0.00196 -0.04755 -0.29952 5 O -0.05969 -0.02946 0.38863 6 O -0.04787 0.00005 -0.02832 7 O 0.04117 0.00010 -0.04784 8 O -0.27482 -0.29424 -0.20243 9 O -0.00073 -0.33559 -1.67460 10 O -0.12559 -0.00044 -0.06549 11 O 0.06681 -0.00015 -0.10618 12 O -0.42033 -0.30870 0.72711 13 O 0.58825 -0.02734 1.23527 14 O -0.00048 0.00106 -0.31563 15 O -0.00040 -0.00411 0.37855 16 O -0.47024 0.00057 -0.66715 17 O 0.47128 -0.00074 -0.66669 18 O -0.00222 0.05088 -0.29430 19 O -0.05958 0.03096 0.39158 20 O -0.04627 -0.00438 -0.03047 21 O 0.04421 0.00569 -0.03553 22 O -0.32016 0.33498 -0.22511 23 O 0.02466 0.35888 -1.72862 24 O -0.09069 0.01606 -0.04211 25 O 0.09298 0.02315 -0.09671 26 O -0.48627 0.35686 0.72541 27 O 0.57281 0.05886 1.13316 28 O -0.36798 -0.06644 0.99715 29 O -0.00045 0.00024 -0.32466 30 O -0.00726 0.00017 0.42122 31 O -0.47024 -0.00059 -0.66718 32 O 0.47115 0.00074 -0.66668 33 O -0.05503 -0.00002 -0.26630 34 O -0.07027 0.00043 0.36796 35 O -0.04574 0.00423 -0.03089 36 O 0.04363 -0.00566 -0.03587 37 O -0.05567 -0.00755 -0.00327 38 O 0.02763 0.00946 -1.43937 39 O -0.09156 -0.01551 -0.04236 40 O 0.09220 -0.02531 -0.09584 41 O 0.03551 -0.00077 0.10727 42 O 0.59969 -0.09328 1.11790 43 O -0.39094 0.07766 1.00531 44 O -0.00105 -0.00177 1.51018 45 O -0.00094 0.00192 1.51012 46 O 0.00002 -0.00007 1.50972 47 Ru -0.00205 0.00023 1.63952 48 Ru -0.00175 0.00002 -2.43366 49 Ru 0.00363 -0.01789 0.35601 50 Ru 0.01872 -0.00094 -0.35518 51 Ru -0.01418 0.02906 0.12984 52 Ru 0.22025 -0.00540 1.75975 53 Ru 0.38910 0.08441 -0.98412 54 Ru -0.00204 -0.00026 1.63939 55 Ru -0.00018 -0.00449 -2.44239 56 Ru 0.00337 0.01735 0.35592 57 Ru 0.01337 -0.02564 -0.35690 58 Ru -0.01453 -0.03196 0.13724 59 Ru 0.11900 -0.24845 1.52097 60 Ru 0.11329 -0.28598 0.09493 61 Ru -0.00194 -0.00003 1.64193 62 Ru 0.00001 0.00437 -2.44208 63 Ru 0.02812 -0.00009 0.38517 64 Ru 0.01349 0.02605 -0.35691 65 Ru 0.06338 -0.00015 0.04140 66 Ru 0.12174 0.24513 1.51587 67 Ru 0.09998 0.26779 0.08183 68 Ni 0.20466 -0.00512 -2.25501 69 Ni -0.30474 0.36963 -1.82252 70 O 0.01191 -0.30041 1.04495 71 Ni -0.35402 -0.15208 -1.84439 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO 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 3.192195 -0.000952 20.167499 ( 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 0.064319 0.029758 23.374848 ( 0.0000, 0.0000, 0.0000) 9 O 3.182544 0.027228 22.694318 ( 0.0000, 0.0000, 0.0000) 10 O 1.242485 1.554310 21.387239 ( 0.0000, 0.0000, 0.0000) 11 O 5.149325 1.554341 21.420272 ( 0.0000, 0.0000, 0.0000) 12 O 0.127317 0.004798 25.793028 ( 0.0000, 0.0000, 0.0000) 13 O 4.469839 1.554639 24.610052 ( 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 3.192161 3.109722 20.167732 ( 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 0.063888 3.079127 23.374466 ( 0.0000, 0.0000, 0.0000) 23 O 3.182625 3.081690 22.692613 ( 0.0000, 0.0000, 0.0000) 24 O 1.234828 4.663300 21.408411 ( 0.0000, 0.0000, 0.0000) 25 O 5.145838 4.650987 21.430809 ( 0.0000, 0.0000, 0.0000) 26 O 0.127830 3.104321 25.795959 ( 0.0000, 0.0000, 0.0000) 27 O 4.459164 4.641558 24.608332 ( 0.0000, 0.0000, 0.0000) 28 O 1.993117 4.681997 24.628784 ( 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 3.203378 6.217448 20.178209 ( 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 0.011503 6.217878 23.364953 ( 0.0000, 0.0000, 0.0000) 38 O 3.193019 6.217163 22.690006 ( 0.0000, 0.0000, 0.0000) 39 O 1.234893 7.771862 21.408389 ( 0.0000, 0.0000, 0.0000) 40 O 5.145733 7.784073 21.430798 ( 0.0000, 0.0000, 0.0000) 41 O 0.003645 6.216896 25.815731 ( 0.0000, 0.0000, 0.0000) 42 O 4.458744 7.792364 24.609919 ( 0.0000, 0.0000, 0.0000) 43 O 1.993446 7.752708 24.631673 ( 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 -0.000380 0.005384 21.425559 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185496 1.554162 21.457743 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.036412 1.556259 24.723148 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000306 3.103353 21.425552 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.186240 4.664505 21.470714 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.030476 4.668912 24.678920 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.010758 6.217561 21.416307 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.186245 7.770520 21.470719 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.030322 7.764783 24.678360 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.209044 6.217766 24.797533 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.237820 3.097357 24.734307 ( 0.0000, 0.0000, 2.8000) 70 O 1.998544 1.578655 24.629467 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.237912 0.015856 24.734332 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:44:11 -1.57 +inf -508.902804 3 1 +3.0973 iter: 2 22:45:13 -1.55 -2.16 -570.602120 3 1 -0.0300 iter: 3 22:46:16 -1.73 -1.31 -508.313933 4 1 +3.2057 iter: 4 22:47:18 -2.65 -2.24 -508.031396 3 1 +3.5365 iter: 5 22:48:21 -3.07 -2.67 -508.067506 2 1 +3.8364 iter: 6 22:49:23 -3.38 -2.82 -508.075272 3 1 +3.7979 iter: 7 22:50:25 -3.77 -2.72 -508.065768 3 1 +3.8038 iter: 8 22:51:28 -4.21 -3.07 -508.061164 2 1 +3.8101 iter: 9 22:52:30 -4.29 -3.11 -508.059037 3 1 +3.8144 iter: 10 22:53:32 -4.45 -3.19 -508.073728 2 1 +3.7846 iter: 11 22:54:35 -4.76 -3.14 -508.066565 2 1 +3.8127 iter: 12 22:55:38 -5.12 -3.39 -508.062264 3 1 +3.7791 iter: 13 22:56:40 -4.79 -3.40 -508.070502 2 1 +3.7807 iter: 14 22:57:42 -4.96 -3.34 -508.067980 2 1 +3.7858 iter: 15 22:58:44 -5.47 -3.50 -508.066913 2 1 +3.7817 iter: 16 22:59:47 -5.83 -3.57 -508.065770 2 1 +3.7802 iter: 17 23:00:49 -5.67 -3.71 -508.063925 2 1 +3.7854 iter: 18 23:01:51 -5.82 -3.99 -508.064675 2 1 +3.7792 iter: 19 23:02:54 -6.10 -4.06 -508.064494 2 1 +3.7782 iter: 20 23:03:56 -6.42 -4.16 -508.065614 2 1 +3.7755 iter: 21 23:04:59 -6.55 -4.06 -508.064633 2 1 +3.7730 iter: 22 23:06:01 -6.23 -4.19 -508.067273 2 1 +3.7708 iter: 23 23:07:03 -6.42 -4.08 -508.066279 2 1 +3.7658 iter: 24 23:08:06 -6.71 -4.67 -508.066615 2 1 +3.7615 iter: 25 23:09:08 -7.13 -4.57 -508.066667 2 1 +3.7614 iter: 26 23:10:10 -7.52 -4.78 -508.066721 2 1 +3.7609 Converged after 26 iterations. Dipole moment: (-79.639633, -49.053546, -0.027651) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.765223) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001806) 1 O ( 0.000000, 0.000000, 0.024225) 2 O ( 0.000000, 0.000000, -0.006137) 3 O ( 0.000000, 0.000000, -0.006058) 4 O ( 0.000000, 0.000000, -0.000727) 5 O ( 0.000000, 0.000000, -0.001315) 6 O ( 0.000000, 0.000000, -0.001117) 7 O ( 0.000000, 0.000000, -0.001017) 8 O ( 0.000000, 0.000000, -0.010243) 9 O ( 0.000000, 0.000000, 0.103587) 10 O ( 0.000000, 0.000000, 0.002806) 11 O ( 0.000000, 0.000000, 0.002708) 12 O ( 0.000000, 0.000000, -0.135875) 13 O ( 0.000000, 0.000000, 0.027749) 14 O ( 0.000000, 0.000000, 0.001803) 15 O ( 0.000000, 0.000000, 0.024242) 16 O ( 0.000000, 0.000000, -0.006015) 17 O ( 0.000000, 0.000000, -0.006027) 18 O ( 0.000000, 0.000000, -0.000745) 19 O ( 0.000000, 0.000000, -0.001346) 20 O ( 0.000000, 0.000000, -0.001148) 21 O ( 0.000000, 0.000000, -0.001305) 22 O ( 0.000000, 0.000000, -0.010170) 23 O ( 0.000000, 0.000000, 0.104170) 24 O ( 0.000000, 0.000000, 0.002978) 25 O ( 0.000000, 0.000000, 0.001685) 26 O ( 0.000000, 0.000000, -0.135812) 27 O ( 0.000000, 0.000000, 0.023496) 28 O ( 0.000000, 0.000000, 0.029111) 29 O ( 0.000000, 0.000000, 0.002581) 30 O ( 0.000000, 0.000000, 0.024116) 31 O ( 0.000000, 0.000000, -0.006011) 32 O ( 0.000000, 0.000000, -0.006016) 33 O ( 0.000000, 0.000000, -0.000664) 34 O ( 0.000000, 0.000000, -0.001042) 35 O ( 0.000000, 0.000000, -0.001148) 36 O ( 0.000000, 0.000000, -0.001288) 37 O ( 0.000000, 0.000000, -0.008453) 38 O ( 0.000000, 0.000000, 0.107163) 39 O ( 0.000000, 0.000000, 0.003025) 40 O ( 0.000000, 0.000000, 0.001665) 41 O ( 0.000000, 0.000000, -0.139543) 42 O ( 0.000000, 0.000000, 0.024474) 43 O ( 0.000000, 0.000000, 0.030496) 44 O ( 0.000000, 0.000000, 0.134465) 45 O ( 0.000000, 0.000000, 0.134459) 46 O ( 0.000000, 0.000000, 0.134172) 47 Ru ( 0.000000, 0.000000, -0.092833) 48 Ru ( 0.000000, 0.000000, 0.548025) 49 Ru ( 0.000000, 0.000000, -0.096811) 50 Ru ( 0.000000, 0.000000, 0.023370) 51 Ru ( 0.000000, 0.000000, 0.068862) 52 Ru ( 0.000000, 0.000000, 0.058725) 53 Ru ( 0.000000, 0.000000, -0.577544) 54 Ru ( 0.000000, 0.000000, -0.092988) 55 Ru ( 0.000000, 0.000000, 0.548273) 56 Ru ( 0.000000, 0.000000, -0.096982) 57 Ru ( 0.000000, 0.000000, 0.016698) 58 Ru ( 0.000000, 0.000000, 0.071022) 59 Ru ( 0.000000, 0.000000, 0.119048) 60 Ru ( 0.000000, 0.000000, -0.600980) 61 Ru ( 0.000000, 0.000000, -0.087299) 62 Ru ( 0.000000, 0.000000, 0.548025) 63 Ru ( 0.000000, 0.000000, -0.100364) 64 Ru ( 0.000000, 0.000000, 0.017113) 65 Ru ( 0.000000, 0.000000, 0.087809) 66 Ru ( 0.000000, 0.000000, 0.115624) 67 Ru ( 0.000000, 0.000000, -0.598619) 68 Ni ( 0.000000, 0.000000, 1.055149) 69 Ni ( 0.000000, 0.000000, 1.058754) 70 O ( 0.000000, 0.000000, 0.038703) 71 Ni ( 0.000000, 0.000000, 1.084868) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +375.802125 Potential: -526.475449 External: +0.000000 XC: -380.077099 Entropy (-ST): -1.610078 Local: +23.488741 -------------------------- Free energy: -508.871760 Extrapolated: -508.066721 Dipole-layer corrected work functions: 5.647751, 5.731643 eV Spin contamination: 3.293521 electrons Fermi level: -5.68970 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.87766 0.28919 -5.66776 0.14846 0 335 -5.86476 0.28401 -5.63298 0.12063 0 336 -5.85352 0.27910 -5.61820 0.10950 0 337 -5.73631 0.20483 -5.56455 0.07415 1 334 -5.82322 0.26390 -5.66821 0.14883 1 335 -5.81148 0.25723 -5.59107 0.09055 1 336 -5.75585 0.21987 -5.56811 0.07622 1 337 -5.73827 0.20637 -5.55989 0.07150 No gap Forces in eV/Ang: 0 O -0.00074 0.00009 -0.31679 1 O 0.00056 0.00358 0.40582 2 O -0.47044 0.00003 -0.66889 3 O 0.47207 0.00002 -0.66769 4 O 0.01585 -0.02057 -0.04158 5 O -0.05856 -0.02392 0.39317 6 O -0.04281 0.00019 -0.04709 7 O 0.03685 0.00021 -0.06727 8 O -0.22811 -0.24059 -0.13356 9 O 0.01617 -0.28242 -1.05680 10 O -0.06636 -0.00030 0.03221 11 O 0.04738 -0.00075 -0.01362 12 O -0.38367 -0.16553 0.49636 13 O 0.45122 -0.00345 0.95883 14 O -0.00084 0.00001 -0.31676 15 O 0.00057 -0.00363 0.40619 16 O -0.47105 0.00050 -0.66825 17 O 0.47195 -0.00066 -0.66806 18 O 0.01529 0.02263 -0.03927 19 O -0.05820 0.02479 0.39640 20 O -0.04343 -0.00240 -0.05031 21 O 0.04236 0.00725 -0.05552 22 O -0.26074 0.27041 -0.14761 23 O 0.03541 0.29592 -1.09900 24 O -0.06298 0.01230 0.02285 25 O 0.08938 0.02290 -0.03322 26 O -0.43399 0.21941 0.50079 27 O 0.38920 0.06736 0.93082 28 O -0.28234 -0.05976 0.84970 29 O -0.00065 -0.00001 -0.32482 30 O -0.00596 0.00010 0.43891 31 O -0.47106 -0.00051 -0.66830 32 O 0.47184 0.00067 -0.66808 33 O -0.03253 -0.00082 -0.02150 34 O -0.06741 0.00045 0.36657 35 O -0.04281 0.00220 -0.05072 36 O 0.04168 -0.00734 -0.05592 37 O -0.03537 -0.00650 0.00061 38 O 0.04216 0.00708 -0.95918 39 O -0.06325 -0.01210 0.02238 40 O 0.08905 -0.02357 -0.03205 41 O 0.04175 -0.00323 0.01369 42 O 0.40302 -0.07157 0.92257 43 O -0.29636 0.07281 0.84441 44 O -0.00080 -0.00169 1.51429 45 O -0.00069 0.00180 1.51421 46 O 0.00029 -0.00008 1.51364 47 Ru -0.00206 0.00036 1.64049 48 Ru -0.00195 0.00011 -2.45436 49 Ru -0.00098 -0.01792 0.41921 50 Ru 0.02026 -0.00078 -0.34344 51 Ru -0.00443 -0.01485 -0.06959 52 Ru 0.15262 -0.00631 0.72076 53 Ru 0.31289 0.02494 -0.49814 54 Ru -0.00205 -0.00037 1.64030 55 Ru -0.00050 -0.00428 -2.45764 56 Ru -0.00122 0.01765 0.41988 57 Ru 0.01361 -0.02477 -0.34724 58 Ru -0.00610 0.01435 -0.07335 59 Ru 0.08700 -0.13760 0.61574 60 Ru 0.07794 -0.15653 0.25891 61 Ru -0.00193 -0.00004 1.64280 62 Ru -0.00031 0.00410 -2.45736 63 Ru 0.02286 0.00027 0.46622 64 Ru 0.01377 0.02517 -0.34730 65 Ru 0.05566 -0.00019 -0.05431 66 Ru 0.08751 0.13941 0.61684 67 Ru 0.07108 0.16703 0.25116 68 Ni 0.19356 0.00117 -1.97746 69 Ni -0.18304 0.26469 -1.52916 70 O 0.00025 -0.23307 0.89468 71 Ni -0.21992 -0.13905 -1.54222 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO 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 3.192473 -0.001415 20.166150 ( 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 0.059697 0.024873 23.372057 ( 0.0000, 0.0000, 0.0000) 9 O 3.182830 0.021514 22.672086 ( 0.0000, 0.0000, 0.0000) 10 O 1.241048 1.554304 21.387680 ( 0.0000, 0.0000, 0.0000) 11 O 5.150305 1.554328 21.419814 ( 0.0000, 0.0000, 0.0000) 12 O 0.119628 0.001221 25.803349 ( 0.0000, 0.0000, 0.0000) 13 O 4.479073 1.554522 24.629645 ( 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 3.192429 3.110228 20.166434 ( 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 0.058592 3.084626 23.371379 ( 0.0000, 0.0000, 0.0000) 23 O 3.183306 3.087691 22.669519 ( 0.0000, 0.0000, 0.0000) 24 O 1.233521 4.663552 21.408732 ( 0.0000, 0.0000, 0.0000) 25 O 5.147619 4.651442 21.430020 ( 0.0000, 0.0000, 0.0000) 26 O 0.119110 3.108956 25.806355 ( 0.0000, 0.0000, 0.0000) 27 O 4.467263 4.642877 24.627218 ( 0.0000, 0.0000, 0.0000) 28 O 1.987339 4.680797 24.645949 ( 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 3.202687 6.217433 20.177284 ( 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 0.010760 6.217747 23.364957 ( 0.0000, 0.0000, 0.0000) 38 O 3.193827 6.217309 22.669991 ( 0.0000, 0.0000, 0.0000) 39 O 1.233580 7.771615 21.408701 ( 0.0000, 0.0000, 0.0000) 40 O 5.147507 7.783601 21.430032 ( 0.0000, 0.0000, 0.0000) 41 O 0.004461 6.216837 25.816194 ( 0.0000, 0.0000, 0.0000) 42 O 4.467143 7.790899 24.628627 ( 0.0000, 0.0000, 0.0000) 43 O 1.987371 7.754163 24.648759 ( 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 -0.000488 0.005179 21.424583 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188663 1.554038 21.474162 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.042778 1.556875 24.712273 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000444 3.103543 21.424524 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188032 4.661549 21.484776 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.032095 4.665542 24.683725 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.009638 6.217557 21.415424 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188052 7.773502 21.484790 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.031791 7.768303 24.683001 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.212908 6.217776 24.757720 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.233940 3.102824 24.703359 ( 0.0000, 0.0000, 2.8000) 70 O 1.998573 1.573892 24.647531 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.233274 0.013070 24.703108 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:12:44 -1.59 +inf -509.838339 4 1 +2.9494 iter: 2 23:13:47 -1.34 -2.04 -608.502013 31 1 -0.0802 iter: 3 23:14:49 -1.58 -1.24 -508.114938 35 1 +3.2524 iter: 4 23:15:52 -2.24 -2.71 -508.587424 3 1 +3.6114 iter: 5 23:16:54 -2.94 -2.52 -508.406871 3 1 +3.5479 iter: 6 23:17:57 -3.46 -2.97 -508.423174 2 1 +3.6071 iter: 7 23:18:59 -3.77 -2.81 -508.420671 2 1 +3.5903 iter: 8 23:20:01 -4.19 -3.08 -508.422300 3 1 +3.6320 iter: 9 23:21:04 -4.48 -3.13 -508.421219 3 1 +3.6152 iter: 10 23:22:06 -4.48 -3.26 -508.422355 3 1 +3.6455 iter: 11 23:23:09 -4.56 -3.27 -508.445960 2 1 +3.5894 iter: 12 23:24:11 -4.90 -3.08 -508.431747 3 1 +3.5793 iter: 13 23:25:13 -5.01 -3.36 -508.429426 3 1 +3.5814 iter: 14 23:26:16 -5.43 -3.46 -508.430390 2 1 +3.5869 iter: 15 23:27:18 -5.75 -3.51 -508.429504 2 1 +3.5758 iter: 16 23:28:20 -6.06 -3.51 -508.427484 2 1 +3.5860 iter: 17 23:29:22 -6.20 -3.71 -508.427455 2 1 +3.5849 iter: 18 23:30:25 -5.92 -3.80 -508.427742 2 1 +3.5838 iter: 19 23:31:27 -5.68 -3.86 -508.425202 2 1 +3.5869 iter: 20 23:32:30 -6.15 -3.97 -508.426834 2 1 +3.5879 iter: 21 23:33:32 -6.50 -4.29 -508.426546 2 1 +3.5825 iter: 22 23:34:34 -6.89 -4.30 -508.426985 2 1 +3.5832 iter: 23 23:35:37 -7.08 -4.36 -508.427310 2 1 +3.5804 iter: 24 23:36:39 -6.85 -4.39 -508.428094 2 1 +3.5764 iter: 25 23:37:41 -6.72 -4.37 -508.426370 2 1 +3.5807 iter: 26 23:38:43 -6.52 -3.97 -508.428504 2 1 +3.5745 iter: 27 23:39:46 -6.84 -4.59 -508.428390 2 1 +3.5694 iter: 28 23:40:49 -7.09 -4.74 -508.428661 2 1 +3.5689 iter: 29 23:41:51 -7.40 -4.80 -508.428580 2 1 +3.5671 Converged after 29 iterations. Dipole moment: (-79.433707, -47.797286, -0.057352) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.570999) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001392) 1 O ( 0.000000, 0.000000, 0.024482) 2 O ( 0.000000, 0.000000, -0.007369) 3 O ( 0.000000, 0.000000, -0.007309) 4 O ( 0.000000, 0.000000, -0.003240) 5 O ( 0.000000, 0.000000, -0.001208) 6 O ( 0.000000, 0.000000, -0.001014) 7 O ( 0.000000, 0.000000, -0.000913) 8 O ( 0.000000, 0.000000, -0.012020) 9 O ( 0.000000, 0.000000, 0.094846) 10 O ( 0.000000, 0.000000, 0.002948) 11 O ( 0.000000, 0.000000, 0.002772) 12 O ( 0.000000, 0.000000, -0.142225) 13 O ( 0.000000, 0.000000, 0.028569) 14 O ( 0.000000, 0.000000, 0.001393) 15 O ( 0.000000, 0.000000, 0.024489) 16 O ( 0.000000, 0.000000, -0.007241) 17 O ( 0.000000, 0.000000, -0.007243) 18 O ( 0.000000, 0.000000, -0.003168) 19 O ( 0.000000, 0.000000, -0.001213) 20 O ( 0.000000, 0.000000, -0.001020) 21 O ( 0.000000, 0.000000, -0.001191) 22 O ( 0.000000, 0.000000, -0.012216) 23 O ( 0.000000, 0.000000, 0.094913) 24 O ( 0.000000, 0.000000, 0.003036) 25 O ( 0.000000, 0.000000, 0.001698) 26 O ( 0.000000, 0.000000, -0.141801) 27 O ( 0.000000, 0.000000, 0.025764) 28 O ( 0.000000, 0.000000, 0.029895) 29 O ( 0.000000, 0.000000, 0.001851) 30 O ( 0.000000, 0.000000, 0.024327) 31 O ( 0.000000, 0.000000, -0.007238) 32 O ( 0.000000, 0.000000, -0.007236) 33 O ( 0.000000, 0.000000, -0.002940) 34 O ( 0.000000, 0.000000, -0.001096) 35 O ( 0.000000, 0.000000, -0.001018) 36 O ( 0.000000, 0.000000, -0.001178) 37 O ( 0.000000, 0.000000, -0.010499) 38 O ( 0.000000, 0.000000, 0.097440) 39 O ( 0.000000, 0.000000, 0.003052) 40 O ( 0.000000, 0.000000, 0.001674) 41 O ( 0.000000, 0.000000, -0.143164) 42 O ( 0.000000, 0.000000, 0.026356) 43 O ( 0.000000, 0.000000, 0.031045) 44 O ( 0.000000, 0.000000, 0.137500) 45 O ( 0.000000, 0.000000, 0.137502) 46 O ( 0.000000, 0.000000, 0.137200) 47 Ru ( 0.000000, 0.000000, -0.109685) 48 Ru ( 0.000000, 0.000000, 0.561437) 49 Ru ( 0.000000, 0.000000, -0.101287) 50 Ru ( 0.000000, 0.000000, 0.023136) 51 Ru ( 0.000000, 0.000000, 0.077755) 52 Ru ( 0.000000, 0.000000, 0.043175) 53 Ru ( 0.000000, 0.000000, -0.612084) 54 Ru ( 0.000000, 0.000000, -0.109772) 55 Ru ( 0.000000, 0.000000, 0.560487) 56 Ru ( 0.000000, 0.000000, -0.101436) 57 Ru ( 0.000000, 0.000000, 0.018607) 58 Ru ( 0.000000, 0.000000, 0.080681) 59 Ru ( 0.000000, 0.000000, 0.085474) 60 Ru ( 0.000000, 0.000000, -0.620730) 61 Ru ( 0.000000, 0.000000, -0.104715) 62 Ru ( 0.000000, 0.000000, 0.560308) 63 Ru ( 0.000000, 0.000000, -0.103794) 64 Ru ( 0.000000, 0.000000, 0.019119) 65 Ru ( 0.000000, 0.000000, 0.085115) 66 Ru ( 0.000000, 0.000000, 0.083864) 67 Ru ( 0.000000, 0.000000, -0.616020) 68 Ni ( 0.000000, 0.000000, 1.069300) 69 Ni ( 0.000000, 0.000000, 1.073602) 70 O ( 0.000000, 0.000000, 0.038021) 71 Ni ( 0.000000, 0.000000, 1.097018) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +379.076971 Potential: -529.319266 External: +0.000000 XC: -380.907678 Entropy (-ST): -1.604377 Local: +23.523582 -------------------------- Free energy: -509.230768 Extrapolated: -508.428580 Dipole-layer corrected work functions: 5.647009, 5.821010 eV Spin contamination: 3.469479 electrons Fermi level: -5.73401 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.90345 0.28160 -5.71839 0.15368 0 335 -5.89854 0.27942 -5.68488 0.12653 0 336 -5.86771 0.26400 -5.68017 0.12285 0 337 -5.78331 0.20694 -5.60664 0.07288 1 334 -5.86856 0.26447 -5.70986 0.14664 1 335 -5.82364 0.23673 -5.64097 0.09428 1 336 -5.80826 0.22585 -5.61077 0.07526 1 337 -5.78072 0.20490 -5.60616 0.07260 No gap Forces in eV/Ang: 0 O -0.00108 0.00113 -0.31656 1 O 0.00120 0.00269 0.42809 2 O -0.47190 0.00002 -0.66811 3 O 0.47325 -0.00000 -0.66709 4 O 0.02363 -0.00834 0.08288 5 O -0.05553 -0.01887 0.38733 6 O -0.04108 0.00032 -0.05623 7 O 0.03607 0.00032 -0.07616 8 O -0.16602 -0.18175 -0.05815 9 O 0.02842 -0.25334 -0.52097 10 O -0.02820 0.00008 0.08957 11 O 0.03846 -0.00134 0.03344 12 O -0.36040 -0.07425 0.27544 13 O 0.33912 0.01331 0.81903 14 O -0.00117 -0.00098 -0.31650 15 O 0.00121 -0.00276 0.42815 16 O -0.47217 0.00054 -0.66733 17 O 0.47291 -0.00045 -0.66739 18 O 0.02302 0.00929 0.08229 19 O -0.05487 0.01907 0.38965 20 O -0.04290 -0.00007 -0.06046 21 O 0.04297 0.00868 -0.06539 22 O -0.18708 0.20426 -0.06674 23 O 0.03948 0.26491 -0.52788 24 O -0.03173 0.01034 0.04830 25 O 0.07935 0.02629 -0.00353 26 O -0.40404 0.12180 0.28312 27 O 0.24955 0.06430 0.74674 28 O -0.14001 -0.05218 0.64147 29 O -0.00075 -0.00014 -0.32318 30 O -0.00486 0.00000 0.45129 31 O -0.47219 -0.00054 -0.66740 32 O 0.47283 0.00047 -0.66744 33 O -0.02119 -0.00089 0.07175 34 O -0.06315 0.00039 0.36198 35 O -0.04222 -0.00018 -0.06087 36 O 0.04220 -0.00890 -0.06582 37 O -0.01141 -0.00382 0.01638 38 O 0.00477 0.00513 -0.42636 39 O -0.03151 -0.01044 0.04831 40 O 0.07919 -0.02532 -0.00150 41 O 0.04759 -0.00276 -0.00002 42 O 0.26015 -0.05834 0.74671 43 O -0.15071 0.07975 0.65188 44 O -0.00063 -0.00153 1.51762 45 O -0.00054 0.00156 1.51753 46 O 0.00046 -0.00006 1.51734 47 Ru -0.00201 0.00022 1.64161 48 Ru -0.00184 0.00020 -2.46420 49 Ru -0.00447 -0.01676 0.46138 50 Ru 0.02116 -0.00071 -0.34424 51 Ru 0.00175 -0.03823 -0.16626 52 Ru 0.08985 -0.00533 -0.09359 53 Ru 0.18946 -0.00685 -0.12762 54 Ru -0.00199 -0.00025 1.64139 55 Ru -0.00055 -0.00339 -2.46403 56 Ru -0.00476 0.01672 0.46279 57 Ru 0.01327 -0.02104 -0.34872 58 Ru -0.00065 0.03987 -0.17427 59 Ru 0.05939 -0.02623 -0.09661 60 Ru 0.03858 -0.05859 0.31301 61 Ru -0.00185 -0.00003 1.64324 62 Ru -0.00038 0.00317 -2.46388 63 Ru 0.01822 0.00060 0.52349 64 Ru 0.01348 0.02157 -0.34866 65 Ru 0.04500 -0.00002 -0.07672 66 Ru 0.05853 0.03264 -0.08890 67 Ru 0.03683 0.08002 0.30776 68 Ni 0.16611 0.00624 -1.56717 69 Ni -0.06379 0.15740 -1.23395 70 O -0.00180 -0.17783 0.68012 71 Ni -0.08740 -0.11176 -1.23743 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO 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 3.192908 -0.001779 20.166384 ( 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 0.055302 0.020113 23.369993 ( 0.0000, 0.0000, 0.0000) 9 O 3.183350 0.015293 22.654494 ( 0.0000, 0.0000, 0.0000) 10 O 1.239949 1.554302 21.389047 ( 0.0000, 0.0000, 0.0000) 11 O 5.151317 1.554303 21.419968 ( 0.0000, 0.0000, 0.0000) 12 O 0.111027 -0.001570 25.811921 ( 0.0000, 0.0000, 0.0000) 13 O 4.488096 1.554640 24.650408 ( 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 3.192851 3.110625 20.166684 ( 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 0.053593 3.089991 23.369052 ( 0.0000, 0.0000, 0.0000) 23 O 3.184155 3.094225 22.651499 ( 0.0000, 0.0000, 0.0000) 24 O 1.232492 4.663817 21.409463 ( 0.0000, 0.0000, 0.0000) 25 O 5.149529 4.652028 21.429531 ( 0.0000, 0.0000, 0.0000) 26 O 0.109405 3.112867 25.815063 ( 0.0000, 0.0000, 0.0000) 27 O 4.474553 4.644354 24.646345 ( 0.0000, 0.0000, 0.0000) 28 O 1.982895 4.679520 24.662613 ( 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 3.202048 6.217416 20.177507 ( 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 0.010273 6.217638 23.365221 ( 0.0000, 0.0000, 0.0000) 38 O 3.194129 6.217448 22.655072 ( 0.0000, 0.0000, 0.0000) 39 O 1.232551 7.771352 21.409430 ( 0.0000, 0.0000, 0.0000) 40 O 5.149411 7.783022 21.429584 ( 0.0000, 0.0000, 0.0000) 41 O 0.005502 6.216779 25.816600 ( 0.0000, 0.0000, 0.0000) 42 O 4.474744 7.789392 24.647676 ( 0.0000, 0.0000, 0.0000) 43 O 1.982629 7.755977 24.665608 ( 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 -0.000520 0.004596 21.422044 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191374 1.553912 21.480787 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.048210 1.557124 24.705281 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000523 3.104142 21.421866 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189691 4.659847 21.490218 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.033360 4.663116 24.690049 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.008504 6.217556 21.414122 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189707 7.775304 21.490347 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.032961 7.771056 24.689169 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.216960 6.217866 24.717926 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.231283 3.107509 24.671951 ( 0.0000, 0.0000, 2.8000) 70 O 1.998584 1.569198 24.665137 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.229944 0.010268 24.671528 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:44:24 -1.68 +inf -510.099581 4 1 +2.9527 iter: 2 23:45:26 -1.34 -2.04 -611.794056 37 1 -0.0617 iter: 3 23:46:29 -1.58 -1.23 -508.370071 35 1 +3.1690 iter: 4 23:47:31 -2.16 -2.58 -508.818922 3 1 +3.6006 iter: 5 23:48:33 -2.89 -2.53 -508.661689 3 1 +3.4369 iter: 6 23:49:36 -3.43 -3.00 -508.652194 3 1 +3.4687 iter: 7 23:50:38 -3.85 -2.89 -508.652225 2 1 +3.4454 iter: 8 23:51:40 -4.15 -3.09 -508.657317 3 1 +3.4600 iter: 9 23:52:42 -4.46 -3.28 -508.657011 3 1 +3.4576 iter: 10 23:53:44 -4.68 -3.40 -508.660077 3 1 +3.4471 iter: 11 23:54:47 -4.90 -3.45 -508.661059 2 1 +3.4572 iter: 12 23:55:49 -5.09 -3.62 -508.656707 3 1 +3.4557 iter: 13 23:56:51 -5.07 -3.64 -508.668451 2 1 +3.4139 iter: 14 23:57:55 -5.36 -3.32 -508.658928 2 1 +3.4227 iter: 15 23:58:57 -5.92 -3.84 -508.661238 2 1 +3.4314 iter: 16 23:59:59 -6.17 -3.77 -508.659290 2 1 +3.4297 iter: 17 00:01:02 -6.18 -3.99 -508.659576 2 1 +3.4334 iter: 18 00:02:04 -6.26 -4.15 -508.659597 2 1 +3.4290 iter: 19 00:03:04 -6.19 -4.27 -508.659579 2 1 +3.4309 iter: 20 00:04:05 -6.55 -4.26 -508.661191 2 1 +3.4227 iter: 21 00:05:05 -6.79 -4.10 -508.660304 2 1 +3.4230 iter: 22 00:06:05 -7.08 -4.52 -508.660430 2 1 +3.4228 iter: 23 00:07:05 -7.16 -4.57 -508.660836 2 1 +3.4223 iter: 24 00:08:05 -7.19 -4.61 -508.660512 2 1 +3.4196 iter: 25 00:09:05 -7.24 -4.72 -508.660819 2 1 +3.4181 iter: 26 00:10:05 -7.19 -4.85 -508.661297 2 1 +3.4155 iter: 27 00:11:05 -7.40 -4.84 -508.661007 2 1 +3.4154 Converged after 27 iterations. Dipole moment: (-79.117737, -46.544610, -0.082872) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.417479) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001111) 1 O ( 0.000000, 0.000000, 0.024667) 2 O ( 0.000000, 0.000000, -0.007980) 3 O ( 0.000000, 0.000000, -0.007940) 4 O ( 0.000000, 0.000000, -0.005386) 5 O ( 0.000000, 0.000000, -0.001212) 6 O ( 0.000000, 0.000000, -0.001033) 7 O ( 0.000000, 0.000000, -0.000940) 8 O ( 0.000000, 0.000000, -0.013147) 9 O ( 0.000000, 0.000000, 0.087047) 10 O ( 0.000000, 0.000000, 0.003009) 11 O ( 0.000000, 0.000000, 0.002727) 12 O ( 0.000000, 0.000000, -0.143611) 13 O ( 0.000000, 0.000000, 0.028358) 14 O ( 0.000000, 0.000000, 0.001109) 15 O ( 0.000000, 0.000000, 0.024668) 16 O ( 0.000000, 0.000000, -0.007856) 17 O ( 0.000000, 0.000000, -0.007854) 18 O ( 0.000000, 0.000000, -0.005254) 19 O ( 0.000000, 0.000000, -0.001200) 20 O ( 0.000000, 0.000000, -0.000972) 21 O ( 0.000000, 0.000000, -0.001132) 22 O ( 0.000000, 0.000000, -0.013559) 23 O ( 0.000000, 0.000000, 0.086707) 24 O ( 0.000000, 0.000000, 0.003071) 25 O ( 0.000000, 0.000000, 0.001766) 26 O ( 0.000000, 0.000000, -0.143097) 27 O ( 0.000000, 0.000000, 0.027426) 28 O ( 0.000000, 0.000000, 0.030367) 29 O ( 0.000000, 0.000000, 0.001317) 30 O ( 0.000000, 0.000000, 0.024489) 31 O ( 0.000000, 0.000000, -0.007854) 32 O ( 0.000000, 0.000000, -0.007850) 33 O ( 0.000000, 0.000000, -0.004921) 34 O ( 0.000000, 0.000000, -0.001225) 35 O ( 0.000000, 0.000000, -0.000972) 36 O ( 0.000000, 0.000000, -0.001128) 37 O ( 0.000000, 0.000000, -0.011988) 38 O ( 0.000000, 0.000000, 0.088302) 39 O ( 0.000000, 0.000000, 0.003060) 40 O ( 0.000000, 0.000000, 0.001745) 41 O ( 0.000000, 0.000000, -0.144200) 42 O ( 0.000000, 0.000000, 0.027614) 43 O ( 0.000000, 0.000000, 0.031243) 44 O ( 0.000000, 0.000000, 0.138774) 45 O ( 0.000000, 0.000000, 0.138785) 46 O ( 0.000000, 0.000000, 0.138515) 47 Ru ( 0.000000, 0.000000, -0.118072) 48 Ru ( 0.000000, 0.000000, 0.567907) 49 Ru ( 0.000000, 0.000000, -0.102488) 50 Ru ( 0.000000, 0.000000, 0.020826) 51 Ru ( 0.000000, 0.000000, 0.084734) 52 Ru ( 0.000000, 0.000000, 0.027344) 53 Ru ( 0.000000, 0.000000, -0.631677) 54 Ru ( 0.000000, 0.000000, -0.118112) 55 Ru ( 0.000000, 0.000000, 0.565944) 56 Ru ( 0.000000, 0.000000, -0.102588) 57 Ru ( 0.000000, 0.000000, 0.018375) 58 Ru ( 0.000000, 0.000000, 0.088223) 59 Ru ( 0.000000, 0.000000, 0.051269) 60 Ru ( 0.000000, 0.000000, -0.636835) 61 Ru ( 0.000000, 0.000000, -0.113709) 62 Ru ( 0.000000, 0.000000, 0.565845) 63 Ru ( 0.000000, 0.000000, -0.104047) 64 Ru ( 0.000000, 0.000000, 0.018941) 65 Ru ( 0.000000, 0.000000, 0.083499) 66 Ru ( 0.000000, 0.000000, 0.051724) 67 Ru ( 0.000000, 0.000000, -0.629392) 68 Ni ( 0.000000, 0.000000, 1.085257) 69 Ni ( 0.000000, 0.000000, 1.087037) 70 O ( 0.000000, 0.000000, 0.036149) 71 Ni ( 0.000000, 0.000000, 1.106813) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +382.234913 Potential: -531.986992 External: +0.000000 XC: -381.634838 Entropy (-ST): -1.606184 Local: +23.529001 -------------------------- Free energy: -509.464100 Extrapolated: -508.661007 Dipole-layer corrected work functions: 5.647417, 5.898842 eV Spin contamination: 3.578606 electrons Fermi level: -5.77313 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.94016 0.28054 -5.76014 0.15586 0 335 -5.90851 0.26492 -5.73816 0.13782 0 336 -5.86823 0.24044 -5.72028 0.12362 0 337 -5.82440 0.20848 -5.64412 0.07194 1 334 -5.90868 0.26501 -5.74789 0.14575 1 335 -5.87342 0.24388 -5.68486 0.09754 1 336 -5.82793 0.21122 -5.65182 0.07638 1 337 -5.81109 0.19793 -5.64822 0.07428 No gap Forces in eV/Ang: 0 O -0.00129 0.00217 -0.31688 1 O 0.00149 0.00205 0.44107 2 O -0.47365 0.00002 -0.66858 3 O 0.47476 -0.00001 -0.66778 4 O 0.02472 0.00086 0.12031 5 O -0.05217 -0.01463 0.37542 6 O -0.04126 0.00044 -0.05913 7 O 0.03720 0.00041 -0.07842 8 O -0.12798 -0.14332 0.00191 9 O 0.04823 -0.17814 -0.09500 10 O -0.00214 0.00062 0.11528 11 O 0.03233 -0.00157 0.04592 12 O -0.34651 -0.00448 0.17448 13 O 0.19152 0.02348 0.56176 14 O -0.00138 -0.00206 -0.31682 15 O 0.00152 -0.00214 0.44080 16 O -0.47365 0.00048 -0.66771 17 O 0.47425 -0.00034 -0.66798 18 O 0.02431 -0.00102 0.11771 19 O -0.05129 0.01417 0.37639 20 O -0.04318 0.00173 -0.06426 21 O 0.04413 0.00941 -0.06889 22 O -0.14085 0.16013 -0.00428 23 O 0.05256 0.17428 -0.10311 24 O 0.00117 0.00940 0.04491 25 O 0.06034 0.03259 0.00291 26 O -0.35929 0.01782 0.19220 27 O 0.09152 0.07751 0.53907 28 O -0.04563 -0.06682 0.51247 29 O -0.00080 -0.00018 -0.32170 30 O -0.00400 -0.00009 0.45651 31 O -0.47369 -0.00049 -0.66779 32 O 0.47421 0.00038 -0.66804 33 O -0.01333 -0.00031 0.08713 34 O -0.05866 0.00037 0.35634 35 O -0.04251 -0.00203 -0.06461 36 O 0.04334 -0.00973 -0.06927 37 O 0.01024 -0.00038 0.03700 38 O 0.03497 0.00302 -0.03454 39 O 0.00150 -0.00941 0.04588 40 O 0.06072 -0.03017 0.00600 41 O 0.05238 -0.00114 0.03296 42 O 0.09134 -0.04771 0.53615 43 O -0.05177 0.09153 0.49841 44 O -0.00053 -0.00128 1.51908 45 O -0.00045 0.00124 1.51898 46 O 0.00056 -0.00003 1.51905 47 Ru -0.00192 0.00037 1.64211 48 Ru -0.00162 0.00029 -2.47126 49 Ru -0.00657 -0.01508 0.47193 50 Ru 0.02133 -0.00067 -0.35387 51 Ru 0.00864 -0.04469 -0.17754 52 Ru 0.03922 -0.00090 -0.58169 53 Ru 0.07593 -0.02321 0.10739 54 Ru -0.00189 -0.00039 1.64188 55 Ru -0.00047 -0.00267 -2.46902 56 Ru -0.00691 0.01523 0.47390 57 Ru 0.01267 -0.01584 -0.35763 58 Ru 0.00606 0.04799 -0.18600 59 Ru 0.03513 0.07082 -0.55129 60 Ru 0.01312 0.01052 0.28567 61 Ru -0.00173 -0.00003 1.64278 62 Ru -0.00034 0.00241 -2.46903 63 Ru 0.01463 0.00085 0.54423 64 Ru 0.01296 0.01652 -0.35733 65 Ru 0.03638 0.00009 -0.04930 66 Ru 0.03366 -0.06246 -0.54088 67 Ru 0.01565 0.01386 0.28226 68 Ni 0.15714 0.01040 -1.24908 69 Ni 0.02546 0.06701 -0.92000 70 O 0.00128 -0.13450 0.50133 71 Ni 0.01848 -0.08558 -0.91388 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO 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 3.193418 -0.002040 20.167242 ( 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 0.050964 0.015359 23.368682 ( 0.0000, 0.0000, 0.0000) 9 O 3.184281 0.009495 22.641776 ( 0.0000, 0.0000, 0.0000) 10 O 1.239138 1.554311 21.391029 ( 0.0000, 0.0000, 0.0000) 11 O 5.152368 1.554270 21.420340 ( 0.0000, 0.0000, 0.0000) 12 O 0.101472 -0.003566 25.819938 ( 0.0000, 0.0000, 0.0000) 13 O 4.495837 1.554947 24.669674 ( 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 3.193350 3.110906 20.167524 ( 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 0.048707 3.095335 23.367482 ( 0.0000, 0.0000, 0.0000) 23 O 3.185343 3.100118 22.638286 ( 0.0000, 0.0000, 0.0000) 24 O 1.231890 4.664102 21.410220 ( 0.0000, 0.0000, 0.0000) 25 O 5.151373 4.652805 21.429072 ( 0.0000, 0.0000, 0.0000) 26 O 0.099119 3.115545 25.823406 ( 0.0000, 0.0000, 0.0000) 27 O 4.480149 4.646256 24.664546 ( 0.0000, 0.0000, 0.0000) 28 O 1.979490 4.677816 24.679326 ( 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 3.201451 6.217406 20.177964 ( 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 0.010093 6.217573 23.365881 ( 0.0000, 0.0000, 0.0000) 38 O 3.194966 6.217570 22.644868 ( 0.0000, 0.0000, 0.0000) 39 O 1.231950 7.771069 21.410201 ( 0.0000, 0.0000, 0.0000) 40 O 5.151257 7.782277 21.429189 ( 0.0000, 0.0000, 0.0000) 41 O 0.006768 6.216741 25.817663 ( 0.0000, 0.0000, 0.0000) 42 O 4.480512 7.787857 24.665740 ( 0.0000, 0.0000, 0.0000) 43 O 1.978959 7.758250 24.682125 ( 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 -0.000440 0.003829 21.419001 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193588 1.553845 21.480003 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.052416 1.557137 24.701328 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000499 3.104956 21.418681 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191163 4.659583 21.488653 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.034359 4.661533 24.696732 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.007362 6.217556 21.413141 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191165 7.775717 21.488959 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.033925 7.773054 24.695706 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.221410 6.218040 24.678175 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.229797 3.111283 24.641611 ( 0.0000, 0.0000, 2.8000) 70 O 1.998654 1.564598 24.682068 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.227978 0.007536 24.641157 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:13:22 -1.75 +inf -510.974226 4 1 +2.8223 iter: 2 00:14:22 -1.17 -1.95 -657.210331 38 1 +0.3440 iter: 3 00:15:22 -1.50 -1.13 -510.760571 35 1 +3.4226 iter: 4 00:16:23 -1.83 -1.89 -509.209843 3 1 +3.5944 iter: 5 00:17:23 -2.55 -2.31 -509.216597 3 1 +3.0180 iter: 6 00:18:23 -3.21 -2.33 -508.930611 3 1 +3.0898 iter: 7 00:19:23 -3.64 -2.61 -508.845704 3 1 +3.1537 iter: 8 00:20:23 -4.00 -2.86 -508.825412 2 1 +3.2349 iter: 9 00:21:23 -4.25 -3.07 -508.816843 3 1 +3.2599 iter: 10 00:22:23 -4.44 -3.21 -508.814116 2 1 +3.3175 iter: 11 00:23:23 -4.74 -3.42 -508.817578 2 1 +3.3370 iter: 12 00:24:23 -4.97 -3.47 -508.814717 3 1 +3.3224 iter: 13 00:25:23 -4.81 -3.61 -508.816585 3 1 +3.3342 iter: 14 00:26:23 -5.12 -3.70 -508.825273 2 1 +3.3062 iter: 15 00:27:23 -5.44 -3.38 -508.818043 2 1 +3.3165 iter: 16 00:28:23 -5.94 -3.82 -508.818939 2 1 +3.3205 iter: 17 00:29:23 -5.97 -3.82 -508.818043 2 1 +3.3180 iter: 18 00:30:23 -6.15 -4.00 -508.819266 2 1 +3.3138 iter: 19 00:31:23 -6.19 -3.93 -508.817707 2 1 +3.3131 iter: 20 00:32:23 -6.35 -4.22 -508.818617 2 1 +3.3205 iter: 21 00:33:24 -6.39 -4.18 -508.819123 2 1 +3.3123 iter: 22 00:34:23 -6.94 -4.21 -508.818796 2 1 +3.3126 iter: 23 00:35:25 -7.23 -4.46 -508.818596 2 1 +3.3133 iter: 24 00:36:25 -7.51 -4.57 -508.819156 2 1 +3.3121 Converged after 24 iterations. Dipole moment: (-78.669378, -45.377952, -0.108757) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.313842) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000935) 1 O ( 0.000000, 0.000000, 0.024960) 2 O ( 0.000000, 0.000000, -0.008167) 3 O ( 0.000000, 0.000000, -0.008140) 4 O ( 0.000000, 0.000000, -0.006976) 5 O ( 0.000000, 0.000000, -0.001317) 6 O ( 0.000000, 0.000000, -0.001086) 7 O ( 0.000000, 0.000000, -0.001004) 8 O ( 0.000000, 0.000000, -0.013956) 9 O ( 0.000000, 0.000000, 0.081041) 10 O ( 0.000000, 0.000000, 0.002980) 11 O ( 0.000000, 0.000000, 0.002616) 12 O ( 0.000000, 0.000000, -0.142971) 13 O ( 0.000000, 0.000000, 0.028368) 14 O ( 0.000000, 0.000000, 0.000927) 15 O ( 0.000000, 0.000000, 0.024959) 16 O ( 0.000000, 0.000000, -0.008056) 17 O ( 0.000000, 0.000000, -0.008052) 18 O ( 0.000000, 0.000000, -0.006799) 19 O ( 0.000000, 0.000000, -0.001290) 20 O ( 0.000000, 0.000000, -0.000974) 21 O ( 0.000000, 0.000000, -0.001111) 22 O ( 0.000000, 0.000000, -0.014534) 23 O ( 0.000000, 0.000000, 0.080389) 24 O ( 0.000000, 0.000000, 0.003101) 25 O ( 0.000000, 0.000000, 0.001869) 26 O ( 0.000000, 0.000000, -0.142527) 27 O ( 0.000000, 0.000000, 0.029238) 28 O ( 0.000000, 0.000000, 0.031180) 29 O ( 0.000000, 0.000000, 0.000983) 30 O ( 0.000000, 0.000000, 0.024774) 31 O ( 0.000000, 0.000000, -0.008055) 32 O ( 0.000000, 0.000000, -0.008048) 33 O ( 0.000000, 0.000000, -0.006495) 34 O ( 0.000000, 0.000000, -0.001415) 35 O ( 0.000000, 0.000000, -0.000974) 36 O ( 0.000000, 0.000000, -0.001114) 37 O ( 0.000000, 0.000000, -0.013129) 38 O ( 0.000000, 0.000000, 0.081307) 39 O ( 0.000000, 0.000000, 0.003073) 40 O ( 0.000000, 0.000000, 0.001852) 41 O ( 0.000000, 0.000000, -0.143752) 42 O ( 0.000000, 0.000000, 0.029111) 43 O ( 0.000000, 0.000000, 0.031751) 44 O ( 0.000000, 0.000000, 0.138300) 45 O ( 0.000000, 0.000000, 0.138313) 46 O ( 0.000000, 0.000000, 0.138079) 47 Ru ( 0.000000, 0.000000, -0.120230) 48 Ru ( 0.000000, 0.000000, 0.567156) 49 Ru ( 0.000000, 0.000000, -0.101007) 50 Ru ( 0.000000, 0.000000, 0.018208) 51 Ru ( 0.000000, 0.000000, 0.089082) 52 Ru ( 0.000000, 0.000000, 0.013492) 53 Ru ( 0.000000, 0.000000, -0.642147) 54 Ru ( 0.000000, 0.000000, -0.120248) 55 Ru ( 0.000000, 0.000000, 0.564666) 56 Ru ( 0.000000, 0.000000, -0.101070) 57 Ru ( 0.000000, 0.000000, 0.017232) 58 Ru ( 0.000000, 0.000000, 0.092979) 59 Ru ( 0.000000, 0.000000, 0.024062) 60 Ru ( 0.000000, 0.000000, -0.648208) 61 Ru ( 0.000000, 0.000000, -0.116520) 62 Ru ( 0.000000, 0.000000, 0.564637) 63 Ru ( 0.000000, 0.000000, -0.102096) 64 Ru ( 0.000000, 0.000000, 0.017830) 65 Ru ( 0.000000, 0.000000, 0.083261) 66 Ru ( 0.000000, 0.000000, 0.026091) 67 Ru ( 0.000000, 0.000000, -0.638286) 68 Ni ( 0.000000, 0.000000, 1.100032) 69 Ni ( 0.000000, 0.000000, 1.098418) 70 O ( 0.000000, 0.000000, 0.034758) 71 Ni ( 0.000000, 0.000000, 1.114463) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.670123 Potential: -534.016109 External: +0.000000 XC: -382.180401 Entropy (-ST): -1.608025 Local: +23.511244 -------------------------- Free energy: -509.623169 Extrapolated: -508.819156 Dipole-layer corrected work functions: 5.646408, 5.976368 eV Spin contamination: 3.637493 electrons Fermi level: -5.81139 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.97727 0.28003 -5.79724 0.15490 0 335 -5.92505 0.25235 -5.78178 0.14217 0 336 -5.87811 0.22030 -5.75922 0.12415 0 337 -5.86276 0.20856 -5.68344 0.07255 1 334 -5.94618 0.26460 -5.78541 0.14514 1 335 -5.92433 0.25191 -5.72542 0.09913 1 336 -5.86294 0.20870 -5.69567 0.07973 1 337 -5.83473 0.18603 -5.68879 0.07563 No gap Forces in eV/Ang: 0 O -0.00139 0.00298 -0.31568 1 O 0.00155 0.00164 0.44786 2 O -0.47182 0.00000 -0.66900 3 O 0.47278 -0.00002 -0.66839 4 O 0.02351 0.00753 0.09863 5 O -0.04820 -0.01062 0.36089 6 O -0.04166 0.00049 -0.05593 7 O 0.03844 0.00045 -0.07437 8 O -0.10754 -0.12238 0.05123 9 O 0.03835 -0.07614 0.07800 10 O 0.01228 0.00105 0.11605 11 O 0.02579 -0.00143 0.03336 12 O -0.26787 0.07230 0.09431 13 O 0.05878 0.03102 0.44592 14 O -0.00147 -0.00295 -0.31564 15 O 0.00160 -0.00169 0.44736 16 O -0.47165 0.00040 -0.66812 17 O 0.47214 -0.00026 -0.66853 18 O 0.02357 -0.00826 0.09522 19 O -0.04716 0.00967 0.36032 20 O -0.04294 0.00279 -0.06189 21 O 0.04450 0.00941 -0.06627 22 O -0.10975 0.12882 0.05387 23 O 0.03784 0.07283 0.09597 24 O 0.02891 0.00990 0.02375 25 O 0.03866 0.03821 -0.00694 26 O -0.26682 -0.07746 0.09843 27 O -0.01252 0.05474 0.42972 28 O 0.03430 -0.04377 0.34457 29 O -0.00082 -0.00017 -0.31854 30 O -0.00332 -0.00018 0.45782 31 O -0.47170 -0.00040 -0.66821 32 O 0.47213 0.00031 -0.66860 33 O -0.00724 0.00094 0.04734 34 O -0.05389 0.00044 0.35147 35 O -0.04230 -0.00311 -0.06220 36 O 0.04371 -0.00975 -0.06664 37 O 0.02695 0.00245 0.05591 38 O 0.02971 0.00172 0.13202 39 O 0.02933 -0.00940 0.02579 40 O 0.03979 -0.03483 -0.00292 41 O 0.05207 0.00120 0.07492 42 O -0.01822 -0.01798 0.42487 43 O 0.03322 0.06180 0.34004 44 O -0.00047 -0.00115 1.51655 45 O -0.00041 0.00106 1.51644 46 O 0.00060 0.00000 1.51671 47 Ru -0.00180 0.00056 1.63822 48 Ru -0.00138 0.00035 -2.46827 49 Ru -0.00738 -0.01326 0.46300 50 Ru 0.02071 -0.00067 -0.36313 51 Ru 0.01241 -0.04173 -0.13644 52 Ru 0.00092 0.00112 -0.78591 53 Ru -0.01894 -0.03022 0.26611 54 Ru -0.00177 -0.00057 1.63800 55 Ru -0.00035 -0.00229 -2.46508 56 Ru -0.00775 0.01334 0.46502 57 Ru 0.01183 -0.00984 -0.36548 58 Ru 0.00934 0.04576 -0.14333 59 Ru 0.01810 0.12375 -0.76150 60 Ru -0.00658 0.04835 0.24269 61 Ru -0.00160 -0.00004 1.63799 62 Ru -0.00027 0.00200 -2.46524 63 Ru 0.01185 0.00101 0.53774 64 Ru 0.01221 0.01065 -0.36489 65 Ru 0.02727 0.00012 -0.00158 66 Ru 0.01620 -0.11552 -0.74984 67 Ru -0.00112 -0.02711 0.23852 68 Ni 0.12684 0.01317 -0.92477 69 Ni 0.08950 -0.00742 -0.61609 70 O 0.00984 -0.07937 0.36552 71 Ni 0.09755 -0.06115 -0.60375 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO 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 3.194003 -0.002197 20.168021 ( 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 0.046369 0.010287 23.368211 ( 0.0000, 0.0000, 0.0000) 9 O 3.185224 0.004730 22.631163 ( 0.0000, 0.0000, 0.0000) 10 O 1.238528 1.554329 21.393456 ( 0.0000, 0.0000, 0.0000) 11 O 5.153459 1.554234 21.420607 ( 0.0000, 0.0000, 0.0000) 12 O 0.091788 -0.004295 25.827497 ( 0.0000, 0.0000, 0.0000) 13 O 4.502133 1.555476 24.689600 ( 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 3.193931 3.111072 20.168262 ( 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 0.043692 3.100892 23.366881 ( 0.0000, 0.0000, 0.0000) 23 O 3.186483 3.104981 22.627607 ( 0.0000, 0.0000, 0.0000) 24 O 1.231771 4.664442 21.410737 ( 0.0000, 0.0000, 0.0000) 25 O 5.153096 4.653831 21.428391 ( 0.0000, 0.0000, 0.0000) 26 O 0.088884 3.116679 25.831109 ( 0.0000, 0.0000, 0.0000) 27 O 4.484426 4.648074 24.683382 ( 0.0000, 0.0000, 0.0000) 28 O 1.977239 4.676237 24.695418 ( 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 3.200887 6.217419 20.177881 ( 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 0.010243 6.217558 23.367046 ( 0.0000, 0.0000, 0.0000) 38 O 3.195859 6.217685 22.637019 ( 0.0000, 0.0000, 0.0000) 39 O 1.231836 7.770741 21.410756 ( 0.0000, 0.0000, 0.0000) 40 O 5.152997 7.781311 21.428602 ( 0.0000, 0.0000, 0.0000) 41 O 0.008257 6.216743 25.819710 ( 0.0000, 0.0000, 0.0000) 42 O 4.484870 7.786639 24.684384 ( 0.0000, 0.0000, 0.0000) 43 O 1.976502 7.760378 24.698145 ( 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 -0.000261 0.002954 21.416087 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195344 1.553811 21.473870 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.055319 1.556968 24.700313 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000395 3.105903 21.415626 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192512 4.660488 21.481636 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.035094 4.660568 24.703784 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006216 6.217557 21.412888 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192488 7.774990 21.482183 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.034683 7.774464 24.702577 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.226020 6.218305 24.638442 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.229475 3.114100 24.612420 ( 0.0000, 0.0000, 2.8000) 70 O 1.998896 1.560346 24.698941 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.227408 0.004849 24.612067 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:38:49 -1.76 +inf -509.039288 3 1 +3.2880 iter: 2 00:39:50 -2.33 -2.68 -513.011001 3 1 +3.8815 iter: 3 00:40:50 -2.55 -1.76 -509.059604 3 1 +3.2735 iter: 4 00:41:51 -3.11 -2.44 -509.018660 3 1 +3.2442 iter: 5 00:42:52 -3.61 -2.69 -508.962793 3 1 +3.2137 iter: 6 00:43:52 -3.94 -2.91 -508.930471 2 1 +3.2902 iter: 7 00:44:53 -4.47 -3.18 -508.933925 2 1 +3.2863 iter: 8 00:45:53 -4.67 -3.32 -508.939933 3 1 +3.2496 iter: 9 00:46:54 -4.76 -3.26 -508.944009 2 1 +3.2571 iter: 10 00:47:55 -4.88 -3.26 -508.936718 3 1 +3.2391 iter: 11 00:48:55 -5.05 -3.39 -508.937637 2 1 +3.2650 iter: 12 00:49:56 -5.36 -3.60 -508.937268 2 1 +3.2574 iter: 13 00:50:56 -5.21 -3.61 -508.932302 2 1 +3.2767 iter: 14 00:51:57 -5.45 -3.46 -508.936105 2 1 +3.2676 iter: 15 00:52:58 -6.08 -3.94 -508.935198 2 1 +3.2675 iter: 16 00:53:58 -6.37 -4.03 -508.934298 2 1 +3.2638 iter: 17 00:54:59 -6.54 -4.05 -508.935767 2 1 +3.2639 iter: 18 00:55:59 -6.36 -4.12 -508.936366 2 1 +3.2550 iter: 19 00:57:00 -6.65 -3.97 -508.934814 2 1 +3.2611 iter: 20 00:58:00 -6.68 -4.17 -508.935378 2 1 +3.2575 iter: 21 00:59:01 -6.78 -4.38 -508.935386 2 1 +3.2569 iter: 22 01:00:01 -6.87 -4.48 -508.934942 2 1 +3.2542 iter: 23 01:01:02 -7.18 -4.47 -508.935675 2 1 +3.2551 iter: 24 01:02:02 -7.15 -4.49 -508.935420 2 1 +3.2524 iter: 25 01:03:03 -7.03 -4.70 -508.934838 2 1 +3.2562 iter: 26 01:04:03 -7.08 -4.17 -508.935456 2 1 +3.2532 iter: 27 01:05:04 -7.51 -4.77 -508.935576 2 1 +3.2520 Converged after 27 iterations. Dipole moment: (-78.084172, -44.367553, -0.131877) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.254562) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000779) 1 O ( 0.000000, 0.000000, 0.025040) 2 O ( 0.000000, 0.000000, -0.008471) 3 O ( 0.000000, 0.000000, -0.008454) 4 O ( 0.000000, 0.000000, -0.007920) 5 O ( 0.000000, 0.000000, -0.001337) 6 O ( 0.000000, 0.000000, -0.001221) 7 O ( 0.000000, 0.000000, -0.001158) 8 O ( 0.000000, 0.000000, -0.014251) 9 O ( 0.000000, 0.000000, 0.076449) 10 O ( 0.000000, 0.000000, 0.002833) 11 O ( 0.000000, 0.000000, 0.002386) 12 O ( 0.000000, 0.000000, -0.140632) 13 O ( 0.000000, 0.000000, 0.027809) 14 O ( 0.000000, 0.000000, 0.000759) 15 O ( 0.000000, 0.000000, 0.025038) 16 O ( 0.000000, 0.000000, -0.008380) 17 O ( 0.000000, 0.000000, -0.008373) 18 O ( 0.000000, 0.000000, -0.007733) 19 O ( 0.000000, 0.000000, -0.001303) 20 O ( 0.000000, 0.000000, -0.001081) 21 O ( 0.000000, 0.000000, -0.001191) 22 O ( 0.000000, 0.000000, -0.014947) 23 O ( 0.000000, 0.000000, 0.075597) 24 O ( 0.000000, 0.000000, 0.003048) 25 O ( 0.000000, 0.000000, 0.001905) 26 O ( 0.000000, 0.000000, -0.140466) 27 O ( 0.000000, 0.000000, 0.030853) 28 O ( 0.000000, 0.000000, 0.031849) 29 O ( 0.000000, 0.000000, 0.000716) 30 O ( 0.000000, 0.000000, 0.024857) 31 O ( 0.000000, 0.000000, -0.008379) 32 O ( 0.000000, 0.000000, -0.008370) 33 O ( 0.000000, 0.000000, -0.007630) 34 O ( 0.000000, 0.000000, -0.001518) 35 O ( 0.000000, 0.000000, -0.001082) 36 O ( 0.000000, 0.000000, -0.001200) 37 O ( 0.000000, 0.000000, -0.013760) 38 O ( 0.000000, 0.000000, 0.076335) 39 O ( 0.000000, 0.000000, 0.003007) 40 O ( 0.000000, 0.000000, 0.001891) 41 O ( 0.000000, 0.000000, -0.141851) 42 O ( 0.000000, 0.000000, 0.030419) 43 O ( 0.000000, 0.000000, 0.032059) 44 O ( 0.000000, 0.000000, 0.139339) 45 O ( 0.000000, 0.000000, 0.139350) 46 O ( 0.000000, 0.000000, 0.139139) 47 Ru ( 0.000000, 0.000000, -0.124558) 48 Ru ( 0.000000, 0.000000, 0.572155) 49 Ru ( 0.000000, 0.000000, -0.100100) 50 Ru ( 0.000000, 0.000000, 0.015378) 51 Ru ( 0.000000, 0.000000, 0.092585) 52 Ru ( 0.000000, 0.000000, 0.003589) 53 Ru ( 0.000000, 0.000000, -0.652698) 54 Ru ( 0.000000, 0.000000, -0.124582) 55 Ru ( 0.000000, 0.000000, 0.569105) 56 Ru ( 0.000000, 0.000000, -0.100085) 57 Ru ( 0.000000, 0.000000, 0.015919) 58 Ru ( 0.000000, 0.000000, 0.096794) 59 Ru ( 0.000000, 0.000000, 0.003106) 60 Ru ( 0.000000, 0.000000, -0.659052) 61 Ru ( 0.000000, 0.000000, -0.121545) 62 Ru ( 0.000000, 0.000000, 0.569181) 63 Ru ( 0.000000, 0.000000, -0.100690) 64 Ru ( 0.000000, 0.000000, 0.016518) 65 Ru ( 0.000000, 0.000000, 0.082933) 66 Ru ( 0.000000, 0.000000, 0.006814) 67 Ru ( 0.000000, 0.000000, -0.646406) 68 Ni ( 0.000000, 0.000000, 1.116070) 69 Ni ( 0.000000, 0.000000, 1.109782) 70 O ( 0.000000, 0.000000, 0.033069) 71 Ni ( 0.000000, 0.000000, 1.120704) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.861206 Potential: -535.853520 External: +0.000000 XC: -382.620847 Entropy (-ST): -1.608751 Local: +23.481961 -------------------------- Free energy: -509.739951 Extrapolated: -508.935576 Dipole-layer corrected work functions: 5.646640, 6.046744 eV Spin contamination: 3.705914 electrons Fermi level: -5.84669 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.00927 0.27853 -5.83089 0.15353 0 335 -5.94687 0.24380 -5.81560 0.14096 0 336 -5.92318 0.22747 -5.79430 0.12398 0 337 -5.89833 0.20877 -5.71690 0.07151 1 334 -5.98037 0.26399 -5.82170 0.14595 1 335 -5.97047 0.25839 -5.76105 0.09937 1 336 -5.90018 0.21020 -5.73931 0.08489 1 337 -5.86787 0.18425 -5.72354 0.07530 No gap Forces in eV/Ang: 0 O -0.00143 0.00322 -0.31466 1 O 0.00148 0.00104 0.44424 2 O -0.47409 -0.00002 -0.66803 3 O 0.47492 -0.00004 -0.66759 4 O 0.02120 0.00984 0.04094 5 O -0.04344 -0.00739 0.34513 6 O -0.04389 0.00048 -0.05233 7 O 0.04133 0.00046 -0.06919 8 O -0.07336 -0.08015 0.10460 9 O 0.05073 -0.00481 0.18312 10 O 0.01787 0.00194 0.10650 11 O 0.01981 -0.00109 0.01341 12 O -0.19501 0.08560 0.00936 13 O -0.04106 0.02509 0.29687 14 O -0.00149 -0.00329 -0.31465 15 O 0.00155 -0.00105 0.44348 16 O -0.47382 0.00055 -0.66719 17 O 0.47421 0.00001 -0.66768 18 O 0.02157 -0.01121 0.03703 19 O -0.04230 0.00608 0.34317 20 O -0.04397 0.00345 -0.05853 21 O 0.04591 0.00883 -0.06241 22 O -0.05605 0.06364 0.11509 23 O 0.05159 0.00605 0.21862 24 O 0.05133 0.01191 -0.00252 25 O 0.01232 0.04193 -0.02400 26 O -0.19982 -0.07880 -0.00082 27 O -0.08034 0.06101 0.29531 28 O 0.05752 -0.00020 0.27696 29 O -0.00079 -0.00010 -0.31597 30 O -0.00270 -0.00028 0.45083 31 O -0.47388 -0.00053 -0.66727 32 O 0.47424 0.00005 -0.66774 33 O -0.00078 0.00244 -0.01938 34 O -0.04917 0.00060 0.35020 35 O -0.04339 -0.00374 -0.05879 36 O 0.04516 -0.00916 -0.06277 37 O 0.04083 0.00476 0.08619 38 O 0.02172 -0.00010 0.14530 39 O 0.05133 -0.01111 0.00001 40 O 0.01446 -0.03777 -0.01918 41 O 0.05140 0.00370 0.09845 42 O -0.08460 -0.02131 0.29421 43 O 0.06364 0.01263 0.27234 44 O -0.00039 -0.00128 1.52083 45 O -0.00034 0.00115 1.52073 46 O 0.00062 0.00004 1.52145 47 Ru -0.00164 0.00023 1.64158 48 Ru -0.00120 0.00036 -2.46784 49 Ru -0.00757 -0.01227 0.43925 50 Ru 0.01967 -0.00069 -0.37386 51 Ru 0.01455 -0.03606 -0.06891 52 Ru -0.02487 0.00496 -0.79967 53 Ru -0.08349 -0.03124 0.33144 54 Ru -0.00161 -0.00024 1.64136 55 Ru -0.00026 -0.00166 -2.46435 56 Ru -0.00800 0.01221 0.44117 57 Ru 0.01102 -0.00307 -0.37357 58 Ru 0.01228 0.04007 -0.07248 59 Ru 0.00517 0.12749 -0.78900 60 Ru -0.01136 0.05695 0.18222 61 Ru -0.00146 -0.00004 1.64076 62 Ru -0.00022 0.00138 -2.46470 63 Ru 0.00935 0.00120 0.50839 64 Ru 0.01146 0.00395 -0.37267 65 Ru 0.02283 0.00018 0.04586 66 Ru 0.00380 -0.12284 -0.78099 67 Ru -0.00516 -0.04163 0.17771 68 Ni 0.08210 0.01208 -0.55547 69 Ni 0.11388 -0.06585 -0.38451 70 O 0.01454 -0.00666 0.24292 71 Ni 0.13083 -0.03454 -0.36930 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO O 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 3.194703 -0.002280 20.168076 ( 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 0.041578 0.005074 23.369139 ( 0.0000, 0.0000, 0.0000) 9 O 3.186708 0.000759 22.622388 ( 0.0000, 0.0000, 0.0000) 10 O 1.238052 1.554374 21.396466 ( 0.0000, 0.0000, 0.0000) 11 O 5.154647 1.554194 21.420616 ( 0.0000, 0.0000, 0.0000) 12 O 0.081503 -0.004402 25.834332 ( 0.0000, 0.0000, 0.0000) 13 O 4.507045 1.556084 24.710248 ( 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 3.194635 3.111147 20.168244 ( 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 0.038858 3.106168 23.367852 ( 0.0000, 0.0000, 0.0000) 23 O 3.188202 3.109138 22.619243 ( 0.0000, 0.0000, 0.0000) 24 O 1.232290 4.664906 21.410829 ( 0.0000, 0.0000, 0.0000) 25 O 5.154583 4.655225 21.427232 ( 0.0000, 0.0000, 0.0000) 26 O 0.077892 3.117436 25.837810 ( 0.0000, 0.0000, 0.0000) 27 O 4.487490 4.650454 24.703070 ( 0.0000, 0.0000, 0.0000) 28 O 1.975526 4.675242 24.713101 ( 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 3.200378 6.217471 20.176530 ( 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 0.010853 6.217605 23.369262 ( 0.0000, 0.0000, 0.0000) 38 O 3.196807 6.217778 22.629572 ( 0.0000, 0.0000, 0.0000) 39 O 1.232353 7.770300 21.410912 ( 0.0000, 0.0000, 0.0000) 40 O 5.154530 7.780017 21.427585 ( 0.0000, 0.0000, 0.0000) 41 O 0.010126 6.216808 25.822874 ( 0.0000, 0.0000, 0.0000) 42 O 4.488021 7.785166 24.703916 ( 0.0000, 0.0000, 0.0000) 43 O 1.974717 7.761939 24.715727 ( 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 0.000044 0.001921 21.413735 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196681 1.553865 21.462854 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.056918 1.556613 24.702028 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000170 3.107035 21.413160 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193782 4.662219 21.469471 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.035743 4.659965 24.711318 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004933 6.217561 21.413678 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193731 7.773418 21.470260 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035404 7.775523 24.709885 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.230697 6.218638 24.598718 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.230143 3.115822 24.582734 ( 0.0000, 0.0000, 2.8000) 70 O 1.999318 1.556911 24.716400 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.228049 0.002209 24.582621 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:07:27 -1.71 +inf -509.990381 3 1 +2.9297 iter: 2 01:08:28 -1.47 -2.13 -586.768394 35 1 -0.1297 iter: 3 01:09:29 -1.69 -1.28 -508.785968 36 1 +2.8244 iter: 4 01:10:29 -2.30 -2.47 -509.022210 3 1 +3.2995 iter: 5 01:11:29 -3.00 -2.80 -509.004658 3 1 +3.2390 iter: 6 01:12:30 -3.49 -3.11 -509.013435 3 1 +3.2069 iter: 7 01:13:30 -3.86 -3.02 -509.014934 2 1 +3.1798 iter: 8 01:14:30 -4.20 -3.16 -509.016376 3 1 +3.2066 iter: 9 01:15:31 -4.40 -3.39 -509.021501 3 1 +3.2020 iter: 10 01:16:32 -4.84 -3.32 -509.016771 2 1 +3.2331 iter: 11 01:17:32 -4.89 -3.43 -509.032219 3 1 +3.2073 iter: 12 01:18:33 -4.78 -3.14 -509.013585 3 1 +3.2074 iter: 13 01:19:34 -5.14 -3.49 -509.016130 2 1 +3.2156 iter: 14 01:20:34 -5.66 -3.83 -509.016997 2 1 +3.2198 iter: 15 01:21:35 -6.06 -3.94 -509.016829 2 1 +3.2141 iter: 16 01:22:35 -6.29 -4.03 -509.017533 2 1 +3.2171 iter: 17 01:23:36 -6.09 -4.12 -509.019656 2 1 +3.2110 iter: 18 01:24:36 -6.34 -3.79 -509.017186 2 1 +3.2118 iter: 19 01:25:37 -6.82 -4.21 -509.017956 2 1 +3.2135 iter: 20 01:26:37 -6.39 -4.22 -509.018454 2 1 +3.2126 iter: 21 01:27:38 -6.37 -4.17 -509.017937 2 1 +3.2079 iter: 22 01:28:39 -7.13 -4.33 -509.017906 2 1 +3.2096 iter: 23 01:29:39 -7.49 -4.54 -509.017758 2 1 +3.2100 Converged after 23 iterations. Dipole moment: (-77.374145, -43.451323, -0.156256) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.210510) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000711) 1 O ( 0.000000, 0.000000, 0.025261) 2 O ( 0.000000, 0.000000, -0.008472) 3 O ( 0.000000, 0.000000, -0.008457) 4 O ( 0.000000, 0.000000, -0.008296) 5 O ( 0.000000, 0.000000, -0.001385) 6 O ( 0.000000, 0.000000, -0.001329) 7 O ( 0.000000, 0.000000, -0.001286) 8 O ( 0.000000, 0.000000, -0.014415) 9 O ( 0.000000, 0.000000, 0.073351) 10 O ( 0.000000, 0.000000, 0.002586) 11 O ( 0.000000, 0.000000, 0.002076) 12 O ( 0.000000, 0.000000, -0.137662) 13 O ( 0.000000, 0.000000, 0.026653) 14 O ( 0.000000, 0.000000, 0.000680) 15 O ( 0.000000, 0.000000, 0.025260) 16 O ( 0.000000, 0.000000, -0.008397) 17 O ( 0.000000, 0.000000, -0.008387) 18 O ( 0.000000, 0.000000, -0.008134) 19 O ( 0.000000, 0.000000, -0.001355) 20 O ( 0.000000, 0.000000, -0.001194) 21 O ( 0.000000, 0.000000, -0.001284) 22 O ( 0.000000, 0.000000, -0.015118) 23 O ( 0.000000, 0.000000, 0.072522) 24 O ( 0.000000, 0.000000, 0.002899) 25 O ( 0.000000, 0.000000, 0.001849) 26 O ( 0.000000, 0.000000, -0.137794) 27 O ( 0.000000, 0.000000, 0.031642) 28 O ( 0.000000, 0.000000, 0.031839) 29 O ( 0.000000, 0.000000, 0.000609) 30 O ( 0.000000, 0.000000, 0.025091) 31 O ( 0.000000, 0.000000, -0.008395) 32 O ( 0.000000, 0.000000, -0.008383) 33 O ( 0.000000, 0.000000, -0.008231) 34 O ( 0.000000, 0.000000, -0.001616) 35 O ( 0.000000, 0.000000, -0.001195) 36 O ( 0.000000, 0.000000, -0.001294) 37 O ( 0.000000, 0.000000, -0.014193) 38 O ( 0.000000, 0.000000, 0.073249) 39 O ( 0.000000, 0.000000, 0.002851) 40 O ( 0.000000, 0.000000, 0.001840) 41 O ( 0.000000, 0.000000, -0.138898) 42 O ( 0.000000, 0.000000, 0.030960) 43 O ( 0.000000, 0.000000, 0.031764) 44 O ( 0.000000, 0.000000, 0.139258) 45 O ( 0.000000, 0.000000, 0.139261) 46 O ( 0.000000, 0.000000, 0.139051) 47 Ru ( 0.000000, 0.000000, -0.124883) 48 Ru ( 0.000000, 0.000000, 0.572490) 49 Ru ( 0.000000, 0.000000, -0.097714) 50 Ru ( 0.000000, 0.000000, 0.013104) 51 Ru ( 0.000000, 0.000000, 0.093724) 52 Ru ( 0.000000, 0.000000, -0.002811) 53 Ru ( 0.000000, 0.000000, -0.661671) 54 Ru ( 0.000000, 0.000000, -0.124933) 55 Ru ( 0.000000, 0.000000, 0.569142) 56 Ru ( 0.000000, 0.000000, -0.097627) 57 Ru ( 0.000000, 0.000000, 0.014691) 58 Ru ( 0.000000, 0.000000, 0.097855) 59 Ru ( 0.000000, 0.000000, -0.008919) 60 Ru ( 0.000000, 0.000000, -0.665970) 61 Ru ( 0.000000, 0.000000, -0.122398) 62 Ru ( 0.000000, 0.000000, 0.569307) 63 Ru ( 0.000000, 0.000000, -0.097936) 64 Ru ( 0.000000, 0.000000, 0.015246) 65 Ru ( 0.000000, 0.000000, 0.082289) 66 Ru ( 0.000000, 0.000000, -0.004543) 67 Ru ( 0.000000, 0.000000, -0.651800) 68 Ni ( 0.000000, 0.000000, 1.124603) 69 Ni ( 0.000000, 0.000000, 1.115217) 70 O ( 0.000000, 0.000000, 0.031407) 71 Ni ( 0.000000, 0.000000, 1.121813) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.449683 Potential: -537.157534 External: +0.000000 XC: -382.932616 Entropy (-ST): -1.607739 Local: +23.426579 -------------------------- Free energy: -509.821627 Extrapolated: -509.017758 Dipole-layer corrected work functions: 5.646209, 6.120277 eV Spin contamination: 3.735692 electrons Fermi level: -5.88324 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04341 0.27742 -5.86428 0.15091 0 335 -6.01361 0.26215 -5.84419 0.13453 0 336 -5.96778 0.23320 -5.83079 0.12393 0 337 -5.93372 0.20786 -5.75362 0.07160 1 334 -6.01665 0.26384 -5.86022 0.14757 1 335 -6.01365 0.26217 -5.79726 0.09912 1 336 -5.94070 0.21327 -5.78342 0.08976 1 337 -5.90437 0.18421 -5.76146 0.07610 Gap: 0.028 eV Transition (v -> c): (s=1, k=2, n=333, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00143 0.00341 -0.31394 1 O 0.00126 0.00091 0.43620 2 O -0.47336 -0.00000 -0.66812 3 O 0.47408 -0.00002 -0.66782 4 O 0.02014 0.01173 -0.04638 5 O -0.03782 -0.00435 0.33331 6 O -0.04474 0.00043 -0.04773 7 O 0.04285 0.00040 -0.06271 8 O -0.02484 -0.01548 0.14094 9 O 0.06086 0.03448 0.14969 10 O 0.01783 0.00253 0.07570 11 O 0.01112 -0.00018 -0.01590 12 O -0.16340 0.08345 -0.04606 13 O -0.15462 0.01295 0.10892 14 O -0.00146 -0.00355 -0.31399 15 O 0.00136 -0.00088 0.43522 16 O -0.47300 0.00019 -0.66736 17 O 0.47330 -0.00022 -0.66789 18 O 0.02100 -0.01330 -0.05034 19 O -0.03694 0.00294 0.33017 20 O -0.04347 0.00327 -0.05396 21 O 0.04562 0.00755 -0.05751 22 O -0.00112 -0.00422 0.15111 23 O 0.05193 -0.04537 0.18533 24 O 0.06156 0.01248 -0.03022 25 O -0.01090 0.04142 -0.04558 26 O -0.15387 -0.09662 -0.06443 27 O -0.16023 0.05753 0.15092 28 O 0.13866 0.02310 0.10864 29 O -0.00079 -0.00002 -0.31325 30 O -0.00218 -0.00039 0.44050 31 O -0.47306 -0.00018 -0.66742 32 O 0.47336 0.00026 -0.66793 33 O 0.00719 0.00367 -0.11794 34 O -0.04392 0.00073 0.35468 35 O -0.04296 -0.00349 -0.05425 36 O 0.04491 -0.00777 -0.05792 37 O 0.04615 0.00621 0.10480 38 O 0.02202 -0.00097 0.07532 39 O 0.06134 -0.01127 -0.02762 40 O -0.00843 -0.03690 -0.04064 41 O 0.04578 0.00607 0.12494 42 O -0.16883 -0.02343 0.14311 43 O 0.14945 -0.01569 0.10292 44 O -0.00033 -0.00105 1.52047 45 O -0.00029 0.00090 1.52040 46 O 0.00060 0.00005 1.52137 47 Ru -0.00146 0.00076 1.63997 48 Ru -0.00105 0.00039 -2.46291 49 Ru -0.00679 -0.01003 0.39783 50 Ru 0.01778 -0.00066 -0.38047 51 Ru 0.01346 -0.02413 0.01644 52 Ru -0.03980 0.00932 -0.64764 53 Ru -0.11955 -0.02409 0.36439 54 Ru -0.00144 -0.00073 1.63978 55 Ru -0.00018 -0.00202 -2.45936 56 Ru -0.00731 0.00995 0.39925 57 Ru 0.01001 0.00321 -0.37717 58 Ru 0.01243 0.02708 0.01784 59 Ru -0.00191 0.08529 -0.65864 60 Ru -0.01404 0.06448 0.13360 61 Ru -0.00132 -0.00009 1.63861 62 Ru -0.00017 0.00173 -2.45982 63 Ru 0.00740 0.00140 0.45307 64 Ru 0.01044 -0.00236 -0.37599 65 Ru 0.01700 0.00070 0.08914 66 Ru -0.00281 -0.08564 -0.65769 67 Ru -0.00702 -0.05557 0.13201 68 Ni 0.01293 0.00831 -0.20591 69 Ni 0.10960 -0.10273 -0.09310 70 O 0.02587 0.01975 0.12124 71 Ni 0.13097 -0.00268 -0.07631 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.195600 -0.002188 20.166180 ( 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 0.037423 0.000866 23.372349 ( 0.0000, 0.0000, 0.0000) 9 O 3.189032 -0.001952 22.615453 ( 0.0000, 0.0000, 0.0000) 10 O 1.237815 1.554458 21.399809 ( 0.0000, 0.0000, 0.0000) 11 O 5.155792 1.554167 21.419963 ( 0.0000, 0.0000, 0.0000) 12 O 0.070186 -0.003492 25.839437 ( 0.0000, 0.0000, 0.0000) 13 O 4.508072 1.556644 24.728489 ( 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 3.195553 3.111024 20.166228 ( 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 0.035065 3.110124 23.371232 ( 0.0000, 0.0000, 0.0000) 23 O 3.190500 3.111722 22.613165 ( 0.0000, 0.0000, 0.0000) 24 O 1.233724 4.665515 21.410097 ( 0.0000, 0.0000, 0.0000) 25 O 5.155503 4.657069 21.425216 ( 0.0000, 0.0000, 0.0000) 26 O 0.066224 3.116690 25.842426 ( 0.0000, 0.0000, 0.0000) 27 O 4.487212 4.653387 24.721536 ( 0.0000, 0.0000, 0.0000) 28 O 1.976819 4.674950 24.728819 ( 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 3.200096 6.217585 20.172226 ( 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 0.012101 6.217751 23.372980 ( 0.0000, 0.0000, 0.0000) 38 O 3.197979 6.217840 22.622420 ( 0.0000, 0.0000, 0.0000) 39 O 1.233778 7.769734 21.410275 ( 0.0000, 0.0000, 0.0000) 40 O 5.155530 7.778330 21.425768 ( 0.0000, 0.0000, 0.0000) 41 O 0.012397 6.216982 25.827894 ( 0.0000, 0.0000, 0.0000) 42 O 4.487658 7.783441 24.722040 ( 0.0000, 0.0000, 0.0000) 43 O 1.976147 7.762785 24.731265 ( 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 0.000488 0.000823 21.413041 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197223 1.554099 21.446586 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.056354 1.556088 24.708676 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000204 3.108248 21.412452 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194858 4.664336 21.451616 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.036145 4.660294 24.719353 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003587 6.217580 21.416248 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194777 7.771372 21.452544 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035972 7.775634 24.717725 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.234286 6.219004 24.563653 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.232106 3.115599 24.557687 ( 0.0000, 0.0000, 2.8000) 70 O 2.000215 1.554323 24.732683 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.230327 0.000144 24.558038 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:32:03 -1.71 +inf -509.235038 3 1 +3.2640 iter: 2 01:33:03 -2.07 -2.54 -522.602779 4 1 +3.7031 iter: 3 01:34:04 -2.27 -1.54 -508.966054 3 1 +3.3303 iter: 4 01:35:05 -2.86 -2.55 -509.091621 3 1 +3.2938 iter: 5 01:36:06 -3.39 -2.75 -509.050065 3 1 +3.2146 iter: 6 01:37:06 -3.84 -3.20 -509.053259 2 1 +3.1979 iter: 7 01:38:07 -4.26 -3.09 -509.054784 2 1 +3.1871 iter: 8 01:39:07 -4.50 -3.17 -509.060137 2 1 +3.1762 iter: 9 01:40:07 -4.67 -3.26 -509.062897 3 1 +3.2196 iter: 10 01:41:08 -4.99 -3.29 -509.059978 3 1 +3.1631 iter: 11 01:42:09 -4.80 -3.26 -509.055294 2 1 +3.1860 iter: 12 01:43:09 -4.73 -3.21 -509.066855 2 1 +3.1910 iter: 13 01:44:09 -5.16 -3.22 -509.057619 2 1 +3.1832 iter: 14 01:45:10 -5.39 -3.67 -509.056622 2 1 +3.1852 iter: 15 01:46:10 -5.56 -3.90 -509.056232 2 1 +3.1899 iter: 16 01:47:11 -5.95 -3.89 -509.056511 2 1 +3.1733 iter: 17 01:48:11 -6.28 -3.89 -509.056896 2 1 +3.1815 iter: 18 01:49:12 -6.61 -4.10 -509.056227 2 1 +3.1814 iter: 19 01:50:12 -6.48 -4.10 -509.057831 2 1 +3.1815 iter: 20 01:51:13 -6.54 -3.93 -509.057253 2 1 +3.1787 iter: 21 01:52:13 -6.69 -4.11 -509.057056 2 1 +3.1785 iter: 22 01:53:14 -6.97 -4.27 -509.056783 2 1 +3.1756 iter: 23 01:54:15 -7.51 -4.39 -509.056785 2 1 +3.1781 Converged after 23 iterations. Dipole moment: (-76.555123, -42.835889, -0.174923) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.178727) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000618) 1 O ( 0.000000, 0.000000, 0.025508) 2 O ( 0.000000, 0.000000, -0.008600) 3 O ( 0.000000, 0.000000, -0.008585) 4 O ( 0.000000, 0.000000, -0.008224) 5 O ( 0.000000, 0.000000, -0.001327) 6 O ( 0.000000, 0.000000, -0.001447) 7 O ( 0.000000, 0.000000, -0.001421) 8 O ( 0.000000, 0.000000, -0.014396) 9 O ( 0.000000, 0.000000, 0.072184) 10 O ( 0.000000, 0.000000, 0.002359) 11 O ( 0.000000, 0.000000, 0.001807) 12 O ( 0.000000, 0.000000, -0.135417) 13 O ( 0.000000, 0.000000, 0.024805) 14 O ( 0.000000, 0.000000, 0.000579) 15 O ( 0.000000, 0.000000, 0.025509) 16 O ( 0.000000, 0.000000, -0.008538) 17 O ( 0.000000, 0.000000, -0.008526) 18 O ( 0.000000, 0.000000, -0.008113) 19 O ( 0.000000, 0.000000, -0.001309) 20 O ( 0.000000, 0.000000, -0.001338) 21 O ( 0.000000, 0.000000, -0.001408) 22 O ( 0.000000, 0.000000, -0.014988) 23 O ( 0.000000, 0.000000, 0.071590) 24 O ( 0.000000, 0.000000, 0.002705) 25 O ( 0.000000, 0.000000, 0.001750) 26 O ( 0.000000, 0.000000, -0.135826) 27 O ( 0.000000, 0.000000, 0.031060) 28 O ( 0.000000, 0.000000, 0.030670) 29 O ( 0.000000, 0.000000, 0.000533) 30 O ( 0.000000, 0.000000, 0.025364) 31 O ( 0.000000, 0.000000, -0.008536) 32 O ( 0.000000, 0.000000, -0.008522) 33 O ( 0.000000, 0.000000, -0.008362) 34 O ( 0.000000, 0.000000, -0.001571) 35 O ( 0.000000, 0.000000, -0.001337) 36 O ( 0.000000, 0.000000, -0.001416) 37 O ( 0.000000, 0.000000, -0.014407) 38 O ( 0.000000, 0.000000, 0.072287) 39 O ( 0.000000, 0.000000, 0.002653) 40 O ( 0.000000, 0.000000, 0.001744) 41 O ( 0.000000, 0.000000, -0.136013) 42 O ( 0.000000, 0.000000, 0.030354) 43 O ( 0.000000, 0.000000, 0.030418) 44 O ( 0.000000, 0.000000, 0.139614) 45 O ( 0.000000, 0.000000, 0.139604) 46 O ( 0.000000, 0.000000, 0.139409) 47 Ru ( 0.000000, 0.000000, -0.126500) 48 Ru ( 0.000000, 0.000000, 0.574048) 49 Ru ( 0.000000, 0.000000, -0.095649) 50 Ru ( 0.000000, 0.000000, 0.011855) 51 Ru ( 0.000000, 0.000000, 0.094895) 52 Ru ( 0.000000, 0.000000, -0.005425) 53 Ru ( 0.000000, 0.000000, -0.673214) 54 Ru ( 0.000000, 0.000000, -0.126579) 55 Ru ( 0.000000, 0.000000, 0.570855) 56 Ru ( 0.000000, 0.000000, -0.095497) 57 Ru ( 0.000000, 0.000000, 0.014072) 58 Ru ( 0.000000, 0.000000, 0.098597) 59 Ru ( 0.000000, 0.000000, -0.013549) 60 Ru ( 0.000000, 0.000000, -0.672828) 61 Ru ( 0.000000, 0.000000, -0.124467) 62 Ru ( 0.000000, 0.000000, 0.571084) 63 Ru ( 0.000000, 0.000000, -0.095520) 64 Ru ( 0.000000, 0.000000, 0.014544) 65 Ru ( 0.000000, 0.000000, 0.083719) 66 Ru ( 0.000000, 0.000000, -0.009555) 67 Ru ( 0.000000, 0.000000, -0.658570) 68 Ni ( 0.000000, 0.000000, 1.127103) 69 Ni ( 0.000000, 0.000000, 1.117579) 70 O ( 0.000000, 0.000000, 0.029290) 71 Ni ( 0.000000, 0.000000, 1.120009) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +389.290219 Potential: -537.840882 External: +0.000000 XC: -383.078141 Entropy (-ST): -1.609076 Local: +23.376556 -------------------------- Free energy: -509.861323 Extrapolated: -509.056785 Dipole-layer corrected work functions: 5.646521, 6.177222 eV Spin contamination: 3.759598 electrons Fermi level: -5.91187 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.08910 0.28491 -5.88952 0.14811 0 335 -6.06903 0.27600 -5.85974 0.12418 0 336 -5.99163 0.22982 -5.85884 0.12348 0 337 -5.96033 0.20628 -5.78121 0.07102 1 334 -6.05045 0.26664 -5.89267 0.15072 1 335 -6.04118 0.26156 -5.83005 0.10204 1 336 -5.97559 0.21804 -5.81469 0.09150 1 337 -5.93194 0.18333 -5.79020 0.07617 Gap: 0.036 eV Transition (v -> c): (s=1, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00142 0.00273 -0.31470 1 O 0.00079 0.00065 0.41817 2 O -0.47330 0.00000 -0.66889 3 O 0.47394 -0.00001 -0.66872 4 O 0.01739 0.01232 -0.14287 5 O -0.03123 -0.00299 0.33339 6 O -0.04452 0.00024 -0.04264 7 O 0.04301 0.00024 -0.05441 8 O 0.01120 0.03814 0.14745 9 O 0.04613 0.06232 -0.01821 10 O 0.01105 0.00259 0.02920 11 O 0.00374 0.00124 -0.04311 12 O -0.09753 0.07002 -0.04551 13 O -0.22045 0.00267 -0.01944 14 O -0.00141 -0.00291 -0.31476 15 O 0.00090 -0.00060 0.41722 16 O -0.47296 0.00006 -0.66830 17 O 0.47324 -0.00023 -0.66878 18 O 0.01858 -0.01204 -0.14560 19 O -0.03084 0.00175 0.32999 20 O -0.04202 0.00232 -0.04826 21 O 0.04395 0.00554 -0.05113 22 O 0.02697 -0.05237 0.15566 23 O 0.03466 -0.06823 0.00492 24 O 0.04930 0.00898 -0.04693 25 O -0.02232 0.03401 -0.06542 26 O -0.05213 -0.08881 -0.05082 27 O -0.16217 0.04556 0.00713 28 O 0.13300 -0.00540 0.00281 29 O -0.00083 0.00008 -0.31338 30 O -0.00192 -0.00041 0.42121 31 O -0.47304 -0.00005 -0.66833 32 O 0.47333 0.00027 -0.66880 33 O 0.00987 0.00365 -0.22803 34 O -0.03819 0.00103 0.37215 35 O -0.04162 -0.00231 -0.04863 36 O 0.04336 -0.00553 -0.05164 37 O 0.03519 0.00578 0.11358 38 O 0.01549 -0.00143 -0.12042 39 O 0.04877 -0.00772 -0.04534 40 O -0.02067 -0.03030 -0.06154 41 O 0.03702 0.00821 0.12886 42 O -0.17236 -0.02801 0.01386 43 O 0.13207 -0.00010 -0.01120 44 O -0.00028 -0.00099 1.52065 45 O -0.00024 0.00083 1.52062 46 O 0.00050 0.00006 1.52186 47 Ru -0.00127 0.00072 1.63806 48 Ru -0.00091 0.00029 -2.45954 49 Ru -0.00494 -0.00811 0.33304 50 Ru 0.01565 -0.00056 -0.38167 51 Ru 0.00998 -0.00816 0.10744 52 Ru -0.03534 0.00757 -0.32252 53 Ru -0.10982 -0.01244 0.29599 54 Ru -0.00126 -0.00068 1.63790 55 Ru -0.00012 -0.00174 -2.45696 56 Ru -0.00549 0.00788 0.33319 57 Ru 0.00929 0.00817 -0.37561 58 Ru 0.01069 0.00987 0.11257 59 Ru -0.00130 0.00852 -0.34991 60 Ru -0.00726 0.05766 0.07900 61 Ru -0.00120 -0.00008 1.63666 62 Ru -0.00012 0.00155 -2.45746 63 Ru 0.00646 0.00147 0.36432 64 Ru 0.00965 -0.00755 -0.37432 65 Ru 0.01375 0.00105 0.11442 66 Ru -0.00080 -0.01416 -0.35699 67 Ru -0.00148 -0.05529 0.08305 68 Ni -0.03375 0.00273 0.18259 69 Ni 0.09436 -0.09648 0.19107 70 O 0.02310 0.04662 -0.03870 71 Ni 0.11478 0.02518 0.20252 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196057 -0.001967 20.163317 ( 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 0.036847 0.000740 23.375453 ( 0.0000, 0.0000, 0.0000) 9 O 3.190247 -0.001383 22.613760 ( 0.0000, 0.0000, 0.0000) 10 O 1.237948 1.554518 21.400897 ( 0.0000, 0.0000, 0.0000) 11 O 5.156071 1.554184 21.419081 ( 0.0000, 0.0000, 0.0000) 12 O 0.066443 -0.002161 25.839635 ( 0.0000, 0.0000, 0.0000) 13 O 4.504507 1.556785 24.731542 ( 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 3.196034 3.110803 20.163297 ( 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 0.034826 3.109958 23.374507 ( 0.0000, 0.0000, 0.0000) 23 O 3.191516 3.111032 22.612025 ( 0.0000, 0.0000, 0.0000) 24 O 1.234828 4.665782 21.409139 ( 0.0000, 0.0000, 0.0000) 25 O 5.155285 4.657990 21.423710 ( 0.0000, 0.0000, 0.0000) 26 O 0.063188 3.115069 25.842440 ( 0.0000, 0.0000, 0.0000) 27 O 4.484419 4.654706 24.725068 ( 0.0000, 0.0000, 0.0000) 28 O 1.979313 4.674811 24.731782 ( 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 3.200209 6.217669 20.167467 ( 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 0.012930 6.217877 23.375610 ( 0.0000, 0.0000, 0.0000) 38 O 3.198456 6.217828 22.618956 ( 0.0000, 0.0000, 0.0000) 39 O 1.234871 7.769497 21.409362 ( 0.0000, 0.0000, 0.0000) 40 O 5.155356 7.777501 21.424365 ( 0.0000, 0.0000, 0.0000) 41 O 0.013445 6.217156 25.831048 ( 0.0000, 0.0000, 0.0000) 42 O 4.484678 7.782639 24.725623 ( 0.0000, 0.0000, 0.0000) 43 O 1.978650 7.762931 24.733958 ( 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 0.000739 0.000494 21.414811 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196729 1.554272 21.438319 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.054375 1.555794 24.714852 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000454 3.108628 21.414310 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195038 4.664850 21.442555 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.036101 4.661311 24.722123 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003104 6.217602 21.418709 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194961 7.770772 21.443385 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.036057 7.774730 24.720526 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.234364 6.219117 24.560338 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.234056 3.113921 24.556322 ( 0.0000, 0.0000, 2.8000) 70 O 2.000778 1.554643 24.735023 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.232684 0.000197 24.556953 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:56:36 -2.61 +inf -509.107481 3 1 +3.1209 iter: 2 01:57:36 -2.67 -2.71 -513.910512 2 1 +2.7387 iter: 3 01:58:37 -2.65 -1.77 -508.946246 3 1 +2.9743 iter: 4 01:59:37 -3.30 -3.27 -509.049243 3 1 +3.1223 iter: 5 02:00:37 -3.65 -3.24 -509.066187 3 1 +3.1493 iter: 6 02:01:38 -4.10 -3.44 -509.071582 3 1 +3.1987 iter: 7 02:02:38 -4.62 -3.42 -509.071955 3 1 +3.1721 iter: 8 02:03:39 -5.12 -3.69 -509.069993 2 1 +3.1712 iter: 9 02:04:39 -5.54 -3.53 -509.071583 2 1 +3.1824 iter: 10 02:05:40 -5.87 -3.84 -509.071940 2 1 +3.1781 iter: 11 02:06:40 -6.21 -3.93 -509.071318 2 1 +3.1759 iter: 12 02:07:40 -6.06 -4.03 -509.071847 2 1 +3.1863 iter: 13 02:08:41 -6.25 -4.05 -509.071968 2 1 +3.1788 iter: 14 02:09:41 -6.48 -4.14 -509.071218 2 1 +3.1792 iter: 15 02:10:41 -6.76 -4.21 -509.071908 2 1 +3.1807 iter: 16 02:11:42 -6.97 -4.40 -509.071831 2 1 +3.1807 iter: 17 02:12:42 -7.42 -4.50 -509.071793 2 1 +3.1809 Converged after 17 iterations. Dipole moment: (-76.348468, -42.994418, -0.175520) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.178388) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000571) 1 O ( 0.000000, 0.000000, 0.025444) 2 O ( 0.000000, 0.000000, -0.008408) 3 O ( 0.000000, 0.000000, -0.008393) 4 O ( 0.000000, 0.000000, -0.007776) 5 O ( 0.000000, 0.000000, -0.001244) 6 O ( 0.000000, 0.000000, -0.001468) 7 O ( 0.000000, 0.000000, -0.001445) 8 O ( 0.000000, 0.000000, -0.014454) 9 O ( 0.000000, 0.000000, 0.072669) 10 O ( 0.000000, 0.000000, 0.002380) 11 O ( 0.000000, 0.000000, 0.001847) 12 O ( 0.000000, 0.000000, -0.134226) 13 O ( 0.000000, 0.000000, 0.024461) 14 O ( 0.000000, 0.000000, 0.000533) 15 O ( 0.000000, 0.000000, 0.025445) 16 O ( 0.000000, 0.000000, -0.008352) 17 O ( 0.000000, 0.000000, -0.008340) 18 O ( 0.000000, 0.000000, -0.007691) 19 O ( 0.000000, 0.000000, -0.001234) 20 O ( 0.000000, 0.000000, -0.001369) 21 O ( 0.000000, 0.000000, -0.001431) 22 O ( 0.000000, 0.000000, -0.014944) 23 O ( 0.000000, 0.000000, 0.072266) 24 O ( 0.000000, 0.000000, 0.002669) 25 O ( 0.000000, 0.000000, 0.001750) 26 O ( 0.000000, 0.000000, -0.134723) 27 O ( 0.000000, 0.000000, 0.030126) 28 O ( 0.000000, 0.000000, 0.029335) 29 O ( 0.000000, 0.000000, 0.000517) 30 O ( 0.000000, 0.000000, 0.025332) 31 O ( 0.000000, 0.000000, -0.008349) 32 O ( 0.000000, 0.000000, -0.008336) 33 O ( 0.000000, 0.000000, -0.007962) 34 O ( 0.000000, 0.000000, -0.001454) 35 O ( 0.000000, 0.000000, -0.001367) 36 O ( 0.000000, 0.000000, -0.001436) 37 O ( 0.000000, 0.000000, -0.014318) 38 O ( 0.000000, 0.000000, 0.072886) 39 O ( 0.000000, 0.000000, 0.002624) 40 O ( 0.000000, 0.000000, 0.001743) 41 O ( 0.000000, 0.000000, -0.134449) 42 O ( 0.000000, 0.000000, 0.029622) 43 O ( 0.000000, 0.000000, 0.029068) 44 O ( 0.000000, 0.000000, 0.138323) 45 O ( 0.000000, 0.000000, 0.138309) 46 O ( 0.000000, 0.000000, 0.138123) 47 Ru ( 0.000000, 0.000000, -0.125527) 48 Ru ( 0.000000, 0.000000, 0.570769) 49 Ru ( 0.000000, 0.000000, -0.093861) 50 Ru ( 0.000000, 0.000000, 0.011397) 51 Ru ( 0.000000, 0.000000, 0.095093) 52 Ru ( 0.000000, 0.000000, -0.004792) 53 Ru ( 0.000000, 0.000000, -0.676167) 54 Ru ( 0.000000, 0.000000, -0.125623) 55 Ru ( 0.000000, 0.000000, 0.567846) 56 Ru ( 0.000000, 0.000000, -0.093687) 57 Ru ( 0.000000, 0.000000, 0.013545) 58 Ru ( 0.000000, 0.000000, 0.098391) 59 Ru ( 0.000000, 0.000000, -0.011690) 60 Ru ( 0.000000, 0.000000, -0.672421) 61 Ru ( 0.000000, 0.000000, -0.123776) 62 Ru ( 0.000000, 0.000000, 0.568073) 63 Ru ( 0.000000, 0.000000, -0.093479) 64 Ru ( 0.000000, 0.000000, 0.013948) 65 Ru ( 0.000000, 0.000000, 0.085755) 66 Ru ( 0.000000, 0.000000, -0.008290) 67 Ru ( 0.000000, 0.000000, -0.658974) 68 Ni ( 0.000000, 0.000000, 1.124273) 69 Ni ( 0.000000, 0.000000, 1.116912) 70 O ( 0.000000, 0.000000, 0.028537) 71 Ni ( 0.000000, 0.000000, 1.117910) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +389.046885 Potential: -537.681355 External: +0.000000 XC: -383.001083 Entropy (-ST): -1.611596 Local: +23.369559 -------------------------- Free energy: -509.877591 Extrapolated: -509.071793 Dipole-layer corrected work functions: 5.646412, 6.178926 eV Spin contamination: 3.746017 electrons Fermi level: -5.91267 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.08950 0.28475 -5.88890 0.14695 0 335 -6.07021 0.27618 -5.86000 0.12376 0 336 -5.99696 0.23302 -5.85299 0.11836 0 337 -5.95879 0.20444 -5.78215 0.07110 1 334 -6.05200 0.26704 -5.89494 0.15193 1 335 -6.04206 0.26161 -5.83269 0.10335 1 336 -5.97893 0.21995 -5.81454 0.09088 1 337 -5.93256 0.18319 -5.79129 0.07634 Gap: 0.033 eV Transition (v -> c): (s=1, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00124 0.00233 -0.31356 1 O 0.00038 0.00058 0.40675 2 O -0.47291 -0.00002 -0.66782 3 O 0.47353 -0.00003 -0.66766 4 O 0.01679 0.01322 -0.14124 5 O -0.02797 -0.00414 0.34852 6 O -0.04203 0.00011 -0.04443 7 O 0.04041 0.00012 -0.05382 8 O 0.00298 0.02232 0.12981 9 O 0.04455 0.03761 -0.05464 10 O -0.00116 0.00241 0.02094 11 O 0.00859 0.00194 -0.04535 12 O -0.06912 0.04604 0.02138 13 O -0.16031 -0.00705 -0.01610 14 O -0.00122 -0.00249 -0.31361 15 O 0.00048 -0.00057 0.40600 16 O -0.47263 0.00008 -0.66731 17 O 0.47292 -0.00021 -0.66773 18 O 0.01793 -0.01261 -0.14222 19 O -0.02780 0.00320 0.34570 20 O -0.03908 0.00110 -0.05044 21 O 0.04066 0.00406 -0.05237 22 O 0.01746 -0.03130 0.13705 23 O 0.03572 -0.04180 -0.03803 24 O 0.02758 0.00553 -0.03907 25 O -0.00566 0.02939 -0.06728 26 O -0.03238 -0.05791 0.01129 27 O -0.09456 0.02461 0.01165 28 O 0.07241 -0.02304 -0.02074 29 O -0.00068 0.00016 -0.31238 30 O -0.00205 -0.00035 0.40979 31 O -0.47271 -0.00004 -0.66733 32 O 0.47302 0.00026 -0.66773 33 O -0.00112 0.00173 -0.21982 34 O -0.03496 0.00127 0.38105 35 O -0.03872 -0.00090 -0.05086 36 O 0.04013 -0.00388 -0.05296 37 O 0.02144 0.00428 0.10473 38 O 0.01730 -0.00090 -0.11146 39 O 0.02723 -0.00436 -0.03878 40 O -0.00457 -0.02656 -0.06493 41 O 0.04216 0.00781 0.13304 42 O -0.10720 -0.01439 0.01712 43 O 0.07413 0.01629 -0.03375 44 O -0.00029 -0.00069 1.52024 45 O -0.00025 0.00051 1.52023 46 O 0.00039 0.00007 1.52143 47 Ru -0.00124 0.00046 1.64047 48 Ru -0.00079 0.00018 -2.45725 49 Ru -0.00330 -0.00709 0.28313 50 Ru 0.01476 -0.00052 -0.37346 51 Ru 0.00450 -0.00168 0.12523 52 Ru -0.01629 0.00340 -0.14040 53 Ru -0.08468 -0.00258 0.19309 54 Ru -0.00122 -0.00047 1.64030 55 Ru -0.00004 -0.00142 -2.45553 56 Ru -0.00376 0.00692 0.28256 57 Ru 0.00920 0.00883 -0.36762 58 Ru 0.00540 0.00320 0.13021 59 Ru 0.00316 -0.02907 -0.15880 60 Ru -0.00597 0.03382 0.05800 61 Ru -0.00120 -0.00002 1.63940 62 Ru -0.00004 0.00134 -2.45596 63 Ru 0.00664 0.00141 0.30038 64 Ru 0.00952 -0.00835 -0.36642 65 Ru 0.01006 0.00096 0.10259 66 Ru 0.00399 0.02487 -0.16553 67 Ru -0.00327 -0.03510 0.06138 68 Ni -0.03640 -0.00086 0.18869 69 Ni 0.06219 -0.06189 0.19209 70 O -0.00854 0.02579 -0.03383 71 Ni 0.07380 0.02243 0.19723 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197019 -0.001310 20.156338 ( 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 0.036477 0.001354 23.382561 ( 0.0000, 0.0000, 0.0000) 9 O 3.192845 0.000406 22.611442 ( 0.0000, 0.0000, 0.0000) 10 O 1.238041 1.554651 21.402627 ( 0.0000, 0.0000, 0.0000) 11 O 5.156608 1.554263 21.416852 ( 0.0000, 0.0000, 0.0000) 12 O 0.061036 0.000603 25.840440 ( 0.0000, 0.0000, 0.0000) 13 O 4.496071 1.556659 24.733322 ( 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 3.197055 3.110160 20.156227 ( 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 0.035283 3.108766 23.382020 ( 0.0000, 0.0000, 0.0000) 23 O 3.193647 3.108978 22.610784 ( 0.0000, 0.0000, 0.0000) 24 O 1.236716 4.666190 21.407043 ( 0.0000, 0.0000, 0.0000) 25 O 5.154935 4.659773 21.420189 ( 0.0000, 0.0000, 0.0000) 26 O 0.059539 3.111665 25.842683 ( 0.0000, 0.0000, 0.0000) 27 O 4.478779 4.656603 24.728300 ( 0.0000, 0.0000, 0.0000) 28 O 1.983899 4.673972 24.733301 ( 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 3.200244 6.217794 20.156229 ( 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 0.014379 6.218132 23.381391 ( 0.0000, 0.0000, 0.0000) 38 O 3.199458 6.217784 22.613304 ( 0.0000, 0.0000, 0.0000) 39 O 1.236740 7.769154 21.407313 ( 0.0000, 0.0000, 0.0000) 40 O 5.155081 7.775893 21.421010 ( 0.0000, 0.0000, 0.0000) 41 O 0.015800 6.217566 25.838280 ( 0.0000, 0.0000, 0.0000) 42 O 4.478435 7.781557 24.729045 ( 0.0000, 0.0000, 0.0000) 43 O 1.983356 7.763566 24.734825 ( 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 0.001101 0.000140 21.420461 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195705 1.554533 21.425735 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.049657 1.555437 24.726894 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000844 3.109079 21.420198 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195258 4.664451 21.428805 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.035800 4.663371 24.726402 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002385 6.217652 21.424243 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195210 7.770973 21.429343 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035955 7.772723 24.724936 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.233175 6.219185 24.564165 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.237890 3.110302 24.561909 ( 0.0000, 0.0000, 2.8000) 70 O 2.000866 1.555809 24.735771 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.237256 0.001012 24.562955 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:15:02 -2.13 +inf -509.319610 3 1 +3.1766 iter: 2 02:16:02 -1.99 -2.35 -534.845921 3 1 +3.9119 iter: 3 02:17:03 -2.02 -1.43 -508.820764 3 1 +2.6184 iter: 4 02:18:03 -2.70 -2.80 -509.081740 3 1 +3.1536 iter: 5 02:19:04 -3.17 -2.82 -509.090116 3 1 +3.1777 iter: 6 02:20:04 -3.70 -3.22 -509.090160 2 1 +3.2015 iter: 7 02:21:05 -4.18 -3.36 -509.087471 3 1 +3.1904 iter: 8 02:22:06 -4.71 -3.40 -509.094285 2 1 +3.1980 iter: 9 02:23:06 -4.98 -3.31 -509.088612 2 1 +3.2028 iter: 10 02:24:06 -5.29 -3.60 -509.089719 2 1 +3.2013 iter: 11 02:25:07 -5.23 -3.59 -509.087280 2 1 +3.2052 iter: 12 02:26:07 -5.22 -3.66 -509.089293 2 1 +3.2164 iter: 13 02:27:07 -5.95 -4.02 -509.088595 2 1 +3.2135 iter: 14 02:28:08 -6.45 -4.08 -509.088771 2 1 +3.2165 iter: 15 02:29:08 -6.64 -4.11 -509.089072 2 1 +3.2167 iter: 16 02:30:09 -6.90 -4.26 -509.088961 2 1 +3.2180 iter: 17 02:31:09 -6.87 -4.20 -509.089513 2 1 +3.2188 iter: 18 02:32:09 -6.91 -4.40 -509.089461 2 1 +3.2193 iter: 19 02:33:09 -7.30 -4.51 -509.089763 2 1 +3.2222 iter: 20 02:34:10 -7.53 -4.45 -509.089525 2 1 +3.2212 Converged after 20 iterations. Dipole moment: (-76.086670, -43.498324, -0.171031) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.218046) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000545) 1 O ( 0.000000, 0.000000, 0.025514) 2 O ( 0.000000, 0.000000, -0.008398) 3 O ( 0.000000, 0.000000, -0.008382) 4 O ( 0.000000, 0.000000, -0.006689) 5 O ( 0.000000, 0.000000, -0.001064) 6 O ( 0.000000, 0.000000, -0.001462) 7 O ( 0.000000, 0.000000, -0.001447) 8 O ( 0.000000, 0.000000, -0.014736) 9 O ( 0.000000, 0.000000, 0.074953) 10 O ( 0.000000, 0.000000, 0.002630) 11 O ( 0.000000, 0.000000, 0.002180) 12 O ( 0.000000, 0.000000, -0.135838) 13 O ( 0.000000, 0.000000, 0.026199) 14 O ( 0.000000, 0.000000, 0.000512) 15 O ( 0.000000, 0.000000, 0.025516) 16 O ( 0.000000, 0.000000, -0.008346) 17 O ( 0.000000, 0.000000, -0.008336) 18 O ( 0.000000, 0.000000, -0.006658) 19 O ( 0.000000, 0.000000, -0.001062) 20 O ( 0.000000, 0.000000, -0.001375) 21 O ( 0.000000, 0.000000, -0.001425) 22 O ( 0.000000, 0.000000, -0.015007) 23 O ( 0.000000, 0.000000, 0.074862) 24 O ( 0.000000, 0.000000, 0.002800) 25 O ( 0.000000, 0.000000, 0.001937) 26 O ( 0.000000, 0.000000, -0.136338) 27 O ( 0.000000, 0.000000, 0.029174) 28 O ( 0.000000, 0.000000, 0.027443) 29 O ( 0.000000, 0.000000, 0.000561) 30 O ( 0.000000, 0.000000, 0.025481) 31 O ( 0.000000, 0.000000, -0.008343) 32 O ( 0.000000, 0.000000, -0.008332) 33 O ( 0.000000, 0.000000, -0.006890) 34 O ( 0.000000, 0.000000, -0.001172) 35 O ( 0.000000, 0.000000, -0.001374) 36 O ( 0.000000, 0.000000, -0.001426) 37 O ( 0.000000, 0.000000, -0.014268) 38 O ( 0.000000, 0.000000, 0.075070) 39 O ( 0.000000, 0.000000, 0.002770) 40 O ( 0.000000, 0.000000, 0.001921) 41 O ( 0.000000, 0.000000, -0.135739) 42 O ( 0.000000, 0.000000, 0.029259) 43 O ( 0.000000, 0.000000, 0.027320) 44 O ( 0.000000, 0.000000, 0.138469) 45 O ( 0.000000, 0.000000, 0.138456) 46 O ( 0.000000, 0.000000, 0.138336) 47 Ru ( 0.000000, 0.000000, -0.124956) 48 Ru ( 0.000000, 0.000000, 0.570795) 49 Ru ( 0.000000, 0.000000, -0.092136) 50 Ru ( 0.000000, 0.000000, 0.012074) 51 Ru ( 0.000000, 0.000000, 0.095660) 52 Ru ( 0.000000, 0.000000, 0.001489) 53 Ru ( 0.000000, 0.000000, -0.676441) 54 Ru ( 0.000000, 0.000000, -0.125070) 55 Ru ( 0.000000, 0.000000, 0.569099) 56 Ru ( 0.000000, 0.000000, -0.091970) 57 Ru ( 0.000000, 0.000000, 0.013298) 58 Ru ( 0.000000, 0.000000, 0.098351) 59 Ru ( 0.000000, 0.000000, -0.001544) 60 Ru ( 0.000000, 0.000000, -0.671992) 61 Ru ( 0.000000, 0.000000, -0.123577) 62 Ru ( 0.000000, 0.000000, 0.569263) 63 Ru ( 0.000000, 0.000000, -0.091554) 64 Ru ( 0.000000, 0.000000, 0.013611) 65 Ru ( 0.000000, 0.000000, 0.091857) 66 Ru ( 0.000000, 0.000000, 0.000445) 67 Ru ( 0.000000, 0.000000, -0.661101) 68 Ni ( 0.000000, 0.000000, 1.116605) 69 Ni ( 0.000000, 0.000000, 1.115781) 70 O ( 0.000000, 0.000000, 0.028657) 71 Ni ( 0.000000, 0.000000, 1.116081) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +387.683190 Potential: -536.596788 External: +0.000000 XC: -382.736201 Entropy (-ST): -1.614935 Local: +23.367741 -------------------------- Free energy: -509.896993 Extrapolated: -509.089525 Dipole-layer corrected work functions: 5.647254, 6.166147 eV Spin contamination: 3.721345 electrons Fermi level: -5.90670 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06779 0.27784 -5.88084 0.14524 0 335 -6.06428 0.27620 -5.85397 0.12371 0 336 -6.00285 0.24114 -5.83743 0.11114 0 337 -5.94906 0.20145 -5.77485 0.07035 1 334 -6.04583 0.26693 -5.89024 0.15298 1 335 -6.03820 0.26278 -5.82751 0.10392 1 336 -5.97675 0.22276 -5.80618 0.08930 1 337 -5.92677 0.18334 -5.78395 0.07554 Gap: 0.024 eV Transition (v -> c): (s=1, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00118 0.00087 -0.31502 1 O -0.00063 0.00055 0.38841 2 O -0.47167 0.00000 -0.66957 3 O 0.47231 -0.00000 -0.66949 4 O 0.00985 0.00773 -0.08546 5 O -0.02517 -0.00598 0.37809 6 O -0.03529 0.00002 -0.05161 7 O 0.03400 0.00004 -0.05895 8 O -0.01281 0.00523 0.07324 9 O 0.03699 0.00732 -0.15098 10 O -0.01270 0.00172 0.01549 11 O 0.01390 0.00243 -0.02883 12 O -0.02536 0.01171 0.11753 13 O -0.07318 -0.02292 0.01115 14 O -0.00114 -0.00089 -0.31503 15 O -0.00060 -0.00060 0.38806 16 O -0.47156 0.00012 -0.66930 17 O 0.47192 -0.00014 -0.66963 18 O 0.01011 -0.00579 -0.08490 19 O -0.02536 0.00581 0.37670 20 O -0.03179 -0.00103 -0.05697 21 O 0.03292 0.00178 -0.05892 22 O -0.00219 -0.00315 0.07634 23 O 0.03157 -0.00827 -0.14903 24 O -0.00639 -0.00378 -0.00768 25 O 0.01240 0.01886 -0.05078 26 O -0.01464 -0.01661 0.10876 27 O -0.01111 -0.00930 0.03784 28 O 0.00676 -0.02397 -0.01310 29 O -0.00076 0.00018 -0.31485 30 O -0.00237 -0.00024 0.38930 31 O -0.47162 -0.00011 -0.66929 32 O 0.47200 0.00015 -0.66961 33 O -0.02006 -0.00071 -0.08020 34 O -0.03167 0.00152 0.40283 35 O -0.03164 0.00141 -0.05734 36 O 0.03265 -0.00142 -0.05946 37 O -0.00912 0.00140 0.06704 38 O 0.01333 0.00032 -0.16259 39 O -0.00664 0.00463 -0.00904 40 O 0.01134 -0.01654 -0.05210 41 O 0.03985 0.00714 0.11899 42 O -0.01557 0.00605 0.03722 43 O 0.01625 0.01579 -0.01889 44 O -0.00032 0.00005 1.51974 45 O -0.00029 -0.00018 1.51975 46 O 0.00018 0.00002 1.52060 47 Ru -0.00116 0.00004 1.63474 48 Ru -0.00055 0.00012 -2.45708 49 Ru 0.00179 -0.00546 0.20772 50 Ru 0.01204 -0.00016 -0.35084 51 Ru -0.00181 0.00922 0.10087 52 Ru 0.01949 -0.00248 0.10098 53 Ru -0.01703 0.01101 0.02306 54 Ru -0.00115 -0.00000 1.63462 55 Ru 0.00006 -0.00023 -2.45764 56 Ru 0.00160 0.00546 0.20626 57 Ru 0.00840 0.00741 -0.34539 58 Ru 0.00042 -0.00825 0.10334 59 Ru 0.01592 -0.03006 0.06470 60 Ru 0.00214 -0.00838 0.03428 61 Ru -0.00118 -0.00006 1.63431 62 Ru 0.00004 0.00019 -2.45781 63 Ru 0.00804 0.00130 0.20675 64 Ru 0.00865 -0.00753 -0.34460 65 Ru 0.00635 0.00110 0.04068 66 Ru 0.01756 0.03044 0.06108 67 Ru -0.00227 0.00788 0.03905 68 Ni -0.04240 -0.00431 0.09902 69 Ni -0.01134 -0.00340 0.10716 70 O -0.02505 0.00332 -0.00970 71 Ni -0.00708 0.01391 0.10048 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197616 -0.000896 20.152107 ( 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 0.035993 0.001618 23.386890 ( 0.0000, 0.0000, 0.0000) 9 O 3.194654 0.001226 22.607862 ( 0.0000, 0.0000, 0.0000) 10 O 1.237884 1.554738 21.403785 ( 0.0000, 0.0000, 0.0000) 11 O 5.157105 1.554338 21.415483 ( 0.0000, 0.0000, 0.0000) 12 O 0.058051 0.002057 25.842942 ( 0.0000, 0.0000, 0.0000) 13 O 4.491236 1.556215 24.734683 ( 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 3.197680 3.109787 20.151962 ( 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 0.035343 3.108300 23.386576 ( 0.0000, 0.0000, 0.0000) 23 O 3.195160 3.108024 22.607704 ( 0.0000, 0.0000, 0.0000) 24 O 1.237424 4.666293 21.406098 ( 0.0000, 0.0000, 0.0000) 25 O 5.155036 4.660896 21.417830 ( 0.0000, 0.0000, 0.0000) 26 O 0.057446 3.109855 25.844805 ( 0.0000, 0.0000, 0.0000) 27 O 4.476133 4.657289 24.730758 ( 0.0000, 0.0000, 0.0000) 28 O 1.986036 4.673214 24.734115 ( 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 3.199886 6.217836 20.150408 ( 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 0.014832 6.218265 23.385051 ( 0.0000, 0.0000, 0.0000) 38 O 3.200137 6.217774 22.608065 ( 0.0000, 0.0000, 0.0000) 39 O 1.237435 7.769093 21.406365 ( 0.0000, 0.0000, 0.0000) 40 O 5.155193 7.774892 21.418697 ( 0.0000, 0.0000, 0.0000) 41 O 0.017549 6.217869 25.843493 ( 0.0000, 0.0000, 0.0000) 42 O 4.475471 7.781192 24.731558 ( 0.0000, 0.0000, 0.0000) 43 O 1.985730 7.764112 24.735266 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001237 0.000112 21.424398 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195634 1.554600 21.421272 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.047393 1.555445 24.732678 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001032 3.109170 21.424266 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195664 4.663981 21.423181 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.035714 4.664134 24.729103 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001938 6.217693 21.427196 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195656 7.771380 21.423547 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035872 7.772011 24.727780 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.232011 6.219152 24.566541 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.239340 3.108704 24.565454 ( 0.0000, 0.0000, 2.8000) 70 O 2.000512 1.556320 24.736284 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.239114 0.001543 24.566562 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:36:32 -2.70 +inf -509.308153 3 1 +3.1906 iter: 2 02:37:32 -2.06 -2.38 -535.104731 3 1 +3.8626 iter: 3 02:38:32 -2.06 -1.43 -508.879578 3 1 +2.5721 iter: 4 02:39:33 -2.71 -2.66 -509.060857 3 1 +3.1044 iter: 5 02:40:33 -3.19 -3.11 -509.090163 3 1 +3.1705 iter: 6 02:41:34 -3.67 -3.34 -509.092979 2 1 +3.2154 iter: 7 02:42:35 -4.12 -3.58 -509.091844 3 1 +3.2141 iter: 8 02:43:35 -4.71 -3.66 -509.101907 2 1 +3.2298 iter: 9 02:44:35 -5.08 -3.29 -509.093277 3 1 +3.2275 iter: 10 02:45:36 -5.43 -3.81 -509.093541 2 1 +3.2299 iter: 11 02:46:36 -5.66 -3.89 -509.093682 2 1 +3.2233 iter: 12 02:47:37 -5.81 -3.87 -509.093379 2 1 +3.2382 iter: 13 02:48:37 -5.92 -3.88 -509.092646 3 1 +3.2306 iter: 14 02:49:38 -6.17 -4.05 -509.094854 2 1 +3.2344 iter: 15 02:50:38 -6.32 -3.87 -509.092886 2 1 +3.2324 iter: 16 02:51:39 -6.72 -4.17 -509.093119 2 1 +3.2339 iter: 17 02:52:39 -6.91 -4.25 -509.093176 2 1 +3.2326 iter: 18 02:53:39 -7.35 -4.31 -509.093338 2 1 +3.2347 iter: 19 02:54:40 -7.52 -4.33 -509.093341 2 1 +3.2336 Converged after 19 iterations. Dipole moment: (-75.927235, -43.764515, -0.170059) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.231871) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000484) 1 O ( 0.000000, 0.000000, 0.025604) 2 O ( 0.000000, 0.000000, -0.008298) 3 O ( 0.000000, 0.000000, -0.008280) 4 O ( 0.000000, 0.000000, -0.006307) 5 O ( 0.000000, 0.000000, -0.000974) 6 O ( 0.000000, 0.000000, -0.001439) 7 O ( 0.000000, 0.000000, -0.001430) 8 O ( 0.000000, 0.000000, -0.014883) 9 O ( 0.000000, 0.000000, 0.075456) 10 O ( 0.000000, 0.000000, 0.002773) 11 O ( 0.000000, 0.000000, 0.002356) 12 O ( 0.000000, 0.000000, -0.136031) 13 O ( 0.000000, 0.000000, 0.027214) 14 O ( 0.000000, 0.000000, 0.000458) 15 O ( 0.000000, 0.000000, 0.025606) 16 O ( 0.000000, 0.000000, -0.008254) 17 O ( 0.000000, 0.000000, -0.008245) 18 O ( 0.000000, 0.000000, -0.006297) 19 O ( 0.000000, 0.000000, -0.000970) 20 O ( 0.000000, 0.000000, -0.001368) 21 O ( 0.000000, 0.000000, -0.001412) 22 O ( 0.000000, 0.000000, -0.015051) 23 O ( 0.000000, 0.000000, 0.075499) 24 O ( 0.000000, 0.000000, 0.002899) 25 O ( 0.000000, 0.000000, 0.002073) 26 O ( 0.000000, 0.000000, -0.136448) 27 O ( 0.000000, 0.000000, 0.028698) 28 O ( 0.000000, 0.000000, 0.026597) 29 O ( 0.000000, 0.000000, 0.000524) 30 O ( 0.000000, 0.000000, 0.025610) 31 O ( 0.000000, 0.000000, -0.008250) 32 O ( 0.000000, 0.000000, -0.008240) 33 O ( 0.000000, 0.000000, -0.006461) 34 O ( 0.000000, 0.000000, -0.001029) 35 O ( 0.000000, 0.000000, -0.001367) 36 O ( 0.000000, 0.000000, -0.001410) 37 O ( 0.000000, 0.000000, -0.014275) 38 O ( 0.000000, 0.000000, 0.075495) 39 O ( 0.000000, 0.000000, 0.002878) 40 O ( 0.000000, 0.000000, 0.002056) 41 O ( 0.000000, 0.000000, -0.135973) 42 O ( 0.000000, 0.000000, 0.029014) 43 O ( 0.000000, 0.000000, 0.026557) 44 O ( 0.000000, 0.000000, 0.137970) 45 O ( 0.000000, 0.000000, 0.137961) 46 O ( 0.000000, 0.000000, 0.137895) 47 Ru ( 0.000000, 0.000000, -0.124339) 48 Ru ( 0.000000, 0.000000, 0.569954) 49 Ru ( 0.000000, 0.000000, -0.091535) 50 Ru ( 0.000000, 0.000000, 0.012689) 51 Ru ( 0.000000, 0.000000, 0.095757) 52 Ru ( 0.000000, 0.000000, 0.003818) 53 Ru ( 0.000000, 0.000000, -0.674051) 54 Ru ( 0.000000, 0.000000, -0.124462) 55 Ru ( 0.000000, 0.000000, 0.569209) 56 Ru ( 0.000000, 0.000000, -0.091421) 57 Ru ( 0.000000, 0.000000, 0.013170) 58 Ru ( 0.000000, 0.000000, 0.098022) 59 Ru ( 0.000000, 0.000000, 0.003157) 60 Ru ( 0.000000, 0.000000, -0.670381) 61 Ru ( 0.000000, 0.000000, -0.123307) 62 Ru ( 0.000000, 0.000000, 0.569296) 63 Ru ( 0.000000, 0.000000, -0.091009) 64 Ru ( 0.000000, 0.000000, 0.013424) 65 Ru ( 0.000000, 0.000000, 0.095558) 66 Ru ( 0.000000, 0.000000, 0.004179) 67 Ru ( 0.000000, 0.000000, -0.661592) 68 Ni ( 0.000000, 0.000000, 1.111381) 69 Ni ( 0.000000, 0.000000, 1.113791) 70 O ( 0.000000, 0.000000, 0.028605) 71 Ni ( 0.000000, 0.000000, 1.113813) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.887582 Potential: -535.948395 External: +0.000000 XC: -382.588536 Entropy (-ST): -1.617559 Local: +23.364787 -------------------------- Free energy: -509.902121 Extrapolated: -509.093341 Dipole-layer corrected work functions: 5.646779, 6.162722 eV Spin contamination: 3.708886 electrons Fermi level: -5.90475 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06574 0.27780 -5.87857 0.14497 0 335 -6.05430 0.27230 -5.85181 0.12356 0 336 -6.00390 0.24313 -5.83299 0.10931 0 337 -5.94531 0.20001 -5.77099 0.06930 1 334 -6.04363 0.26680 -5.88895 0.15353 1 335 -6.03829 0.26391 -5.82658 0.10465 1 336 -5.97521 0.22307 -5.80309 0.08857 1 337 -5.92347 0.18222 -5.78016 0.07447 Gap: 0.019 eV Transition (v -> c): (s=1, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00104 0.00049 -0.31267 1 O -0.00106 0.00047 0.37869 2 O -0.47295 -0.00000 -0.66824 3 O 0.47355 -0.00001 -0.66819 4 O -0.00162 0.00722 -0.03363 5 O -0.02159 -0.00567 0.40725 6 O -0.03296 -0.00006 -0.05988 7 O 0.03166 -0.00001 -0.06385 8 O -0.02611 0.00116 0.05233 9 O 0.02581 -0.01638 -0.11972 10 O -0.01119 0.00028 0.01310 11 O 0.01554 0.00282 -0.00766 12 O -0.01193 -0.02224 0.13687 13 O 0.02524 -0.01642 0.01508 14 O -0.00099 -0.00038 -0.31272 15 O -0.00107 -0.00057 0.37851 16 O -0.47287 0.00001 -0.66809 17 O 0.47327 -0.00021 -0.66835 18 O -0.00188 -0.00486 -0.03207 19 O -0.02195 0.00598 0.40688 20 O -0.02994 -0.00183 -0.06518 21 O 0.03042 0.00003 -0.06622 22 O -0.02263 0.00685 0.05200 23 O 0.02506 0.01940 -0.12872 24 O -0.02476 -0.01085 0.01619 25 O 0.02781 0.00368 -0.01842 26 O -0.01448 0.02463 0.13673 27 O 0.03854 -0.01335 0.03485 28 O -0.03813 -0.03255 -0.01247 29 O -0.00075 0.00015 -0.31243 30 O -0.00214 -0.00016 0.38013 31 O -0.47292 0.00000 -0.66807 32 O 0.47334 0.00022 -0.66833 33 O -0.01607 -0.00161 0.00355 34 O -0.02727 0.00170 0.41952 35 O -0.02979 0.00236 -0.06551 36 O 0.03019 0.00046 -0.06677 37 O -0.01938 -0.00001 0.03998 38 O 0.01457 0.00055 -0.11049 39 O -0.02472 0.01214 0.01394 40 O 0.02510 -0.00370 -0.02479 41 O 0.02524 0.00421 0.09478 42 O 0.04806 -0.00361 0.02949 43 O -0.03419 0.02615 -0.01386 44 O -0.00030 0.00038 1.51979 45 O -0.00028 -0.00053 1.51979 46 O 0.00004 0.00001 1.52028 47 Ru -0.00113 0.00003 1.64630 48 Ru -0.00034 0.00005 -2.46065 49 Ru 0.00280 -0.00386 0.15796 50 Ru 0.01181 -0.00016 -0.33836 51 Ru -0.00088 0.00319 0.06624 52 Ru 0.02733 -0.00200 0.12162 53 Ru -0.00567 0.00593 -0.03250 54 Ru -0.00111 -0.00001 1.64623 55 Ru 0.00007 -0.00010 -2.46158 56 Ru 0.00278 0.00414 0.15637 57 Ru 0.00890 0.00534 -0.33574 58 Ru -0.00041 -0.00115 0.06718 59 Ru 0.01641 -0.02476 0.09938 60 Ru -0.00412 -0.01524 0.05367 61 Ru -0.00116 -0.00003 1.64627 62 Ru 0.00005 0.00011 -2.46164 63 Ru 0.00718 0.00103 0.14363 64 Ru 0.00912 -0.00563 -0.33518 65 Ru 0.00972 0.00097 0.01064 66 Ru 0.01716 0.02441 0.09616 67 Ru -0.00785 0.02041 0.05848 68 Ni -0.03571 -0.00644 0.03318 69 Ni -0.04618 0.02748 0.04322 70 O -0.04855 -0.01561 -0.00149 71 Ni -0.05069 0.00262 0.03298 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru NiO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197941 -0.000523 20.149240 ( 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 0.035017 0.001593 23.390396 ( 0.0000, 0.0000, 0.0000) 9 O 3.196214 0.001198 22.603570 ( 0.0000, 0.0000, 0.0000) 10 O 1.237615 1.554793 21.404864 ( 0.0000, 0.0000, 0.0000) 11 O 5.157717 1.554431 21.414636 ( 0.0000, 0.0000, 0.0000) 12 O 0.055579 0.002475 25.847012 ( 0.0000, 0.0000, 0.0000) 13 O 4.489246 1.555742 24.736628 ( 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 3.198015 3.109480 20.149099 ( 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 0.034724 3.108361 23.390202 ( 0.0000, 0.0000, 0.0000) 23 O 3.196550 3.108039 22.603543 ( 0.0000, 0.0000, 0.0000) 24 O 1.237415 4.666168 21.405908 ( 0.0000, 0.0000, 0.0000) 25 O 5.155677 4.661643 21.416189 ( 0.0000, 0.0000, 0.0000) 26 O 0.055411 3.109306 25.848686 ( 0.0000, 0.0000, 0.0000) 27 O 4.475384 4.657605 24.733646 ( 0.0000, 0.0000, 0.0000) 28 O 1.986546 4.672136 24.735170 ( 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 3.199414 6.217834 20.147253 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.014787 6.218345 23.387946 ( 0.0000, 0.0000, 0.0000) 38 O 3.200843 6.217781 22.602986 ( 0.0000, 0.0000, 0.0000) 39 O 1.237420 7.769269 21.406136 ( 0.0000, 0.0000, 0.0000) 40 O 5.155790 7.774214 21.416964 ( 0.0000, 0.0000, 0.0000) 41 O 0.019051 6.218114 25.848267 ( 0.0000, 0.0000, 0.0000) 42 O 4.474753 7.780781 24.734365 ( 0.0000, 0.0000, 0.0000) 43 O 1.986418 7.764990 24.736079 ( 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 0.001332 0.000057 21.427584 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196105 1.554617 21.419727 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.045996 1.555485 24.735745 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001154 3.109307 21.427535 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196234 4.663438 21.420590 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.035584 4.664353 24.732151 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001426 6.217735 21.429070 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196257 7.771881 21.420810 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035695 7.771968 24.730989 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.230935 6.219034 24.566548 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.239395 3.108338 24.566819 ( 0.0000, 0.0000, 2.8000) 70 O 1.999438 1.556163 24.737336 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.239315 0.001751 24.567798 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:56:59 -3.04 +inf -509.279751 3 1 +3.0449 iter: 2 02:57:59 -2.33 -2.50 -526.615671 3 1 +2.9673 iter: 3 02:59:00 -2.30 -1.49 -508.887761 3 1 +3.5164 iter: 4 03:00:00 -2.91 -2.92 -509.098133 3 1 +3.2867 iter: 5 03:01:00 -3.34 -2.93 -509.090720 3 1 +3.2649 iter: 6 03:02:00 -3.81 -3.54 -509.093022 3 1 +3.2387 iter: 7 03:03:00 -4.27 -3.30 -509.096276 3 1 +3.2515 iter: 8 03:04:00 -4.60 -3.55 -509.098863 2 1 +3.2409 iter: 9 03:05:01 -5.17 -3.77 -509.095858 2 1 +3.2349 iter: 10 03:06:01 -5.46 -3.75 -509.098540 2 1 +3.2409 iter: 11 03:07:01 -5.87 -3.82 -509.098785 2 1 +3.2413 iter: 12 03:08:01 -6.12 -3.79 -509.098023 2 1 +3.2316 iter: 13 03:09:01 -6.19 -3.83 -509.098061 2 1 +3.2419 iter: 14 03:10:02 -6.12 -4.01 -509.097835 2 1 +3.2394 iter: 15 03:11:02 -6.00 -4.11 -509.096112 2 1 +3.2373 iter: 16 03:12:02 -6.23 -3.76 -509.097471 2 1 +3.2386 iter: 17 03:13:03 -7.04 -4.57 -509.097498 2 1 +3.2383 iter: 18 03:14:03 -7.43 -4.57 -509.097145 2 1 +3.2371 Converged after 18 iterations. Dipole moment: (-75.714202, -43.827601, -0.171565) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.237511) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000417) 1 O ( 0.000000, 0.000000, 0.025572) 2 O ( 0.000000, 0.000000, -0.008407) 3 O ( 0.000000, 0.000000, -0.008388) 4 O ( 0.000000, 0.000000, -0.006236) 5 O ( 0.000000, 0.000000, -0.000915) 6 O ( 0.000000, 0.000000, -0.001410) 7 O ( 0.000000, 0.000000, -0.001403) 8 O ( 0.000000, 0.000000, -0.014959) 9 O ( 0.000000, 0.000000, 0.075403) 10 O ( 0.000000, 0.000000, 0.002864) 11 O ( 0.000000, 0.000000, 0.002446) 12 O ( 0.000000, 0.000000, -0.136245) 13 O ( 0.000000, 0.000000, 0.028077) 14 O ( 0.000000, 0.000000, 0.000396) 15 O ( 0.000000, 0.000000, 0.025574) 16 O ( 0.000000, 0.000000, -0.008374) 17 O ( 0.000000, 0.000000, -0.008364) 18 O ( 0.000000, 0.000000, -0.006236) 19 O ( 0.000000, 0.000000, -0.000909) 20 O ( 0.000000, 0.000000, -0.001356) 21 O ( 0.000000, 0.000000, -0.001392) 22 O ( 0.000000, 0.000000, -0.015080) 23 O ( 0.000000, 0.000000, 0.075502) 24 O ( 0.000000, 0.000000, 0.002976) 25 O ( 0.000000, 0.000000, 0.002176) 26 O ( 0.000000, 0.000000, -0.136586) 27 O ( 0.000000, 0.000000, 0.028845) 28 O ( 0.000000, 0.000000, 0.026744) 29 O ( 0.000000, 0.000000, 0.000451) 30 O ( 0.000000, 0.000000, 0.025595) 31 O ( 0.000000, 0.000000, -0.008370) 32 O ( 0.000000, 0.000000, -0.008360) 33 O ( 0.000000, 0.000000, -0.006314) 34 O ( 0.000000, 0.000000, -0.000934) 35 O ( 0.000000, 0.000000, -0.001356) 36 O ( 0.000000, 0.000000, -0.001390) 37 O ( 0.000000, 0.000000, -0.014468) 38 O ( 0.000000, 0.000000, 0.075355) 39 O ( 0.000000, 0.000000, 0.002960) 40 O ( 0.000000, 0.000000, 0.002159) 41 O ( 0.000000, 0.000000, -0.136282) 42 O ( 0.000000, 0.000000, 0.029174) 43 O ( 0.000000, 0.000000, 0.026738) 44 O ( 0.000000, 0.000000, 0.138592) 45 O ( 0.000000, 0.000000, 0.138586) 46 O ( 0.000000, 0.000000, 0.138557) 47 Ru ( 0.000000, 0.000000, -0.125528) 48 Ru ( 0.000000, 0.000000, 0.571896) 49 Ru ( 0.000000, 0.000000, -0.091924) 50 Ru ( 0.000000, 0.000000, 0.013534) 51 Ru ( 0.000000, 0.000000, 0.095441) 52 Ru ( 0.000000, 0.000000, 0.004966) 53 Ru ( 0.000000, 0.000000, -0.668792) 54 Ru ( 0.000000, 0.000000, -0.125652) 55 Ru ( 0.000000, 0.000000, 0.571793) 56 Ru ( 0.000000, 0.000000, -0.091870) 57 Ru ( 0.000000, 0.000000, 0.013490) 58 Ru ( 0.000000, 0.000000, 0.097355) 59 Ru ( 0.000000, 0.000000, 0.005270) 60 Ru ( 0.000000, 0.000000, -0.667433) 61 Ru ( 0.000000, 0.000000, -0.124817) 62 Ru ( 0.000000, 0.000000, 0.571817) 63 Ru ( 0.000000, 0.000000, -0.091554) 64 Ru ( 0.000000, 0.000000, 0.013700) 65 Ru ( 0.000000, 0.000000, 0.097278) 66 Ru ( 0.000000, 0.000000, 0.005672) 67 Ru ( 0.000000, 0.000000, -0.660252) 68 Ni ( 0.000000, 0.000000, 1.107059) 69 Ni ( 0.000000, 0.000000, 1.110686) 70 O ( 0.000000, 0.000000, 0.028894) 71 Ni ( 0.000000, 0.000000, 1.110385) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +386.524884 Potential: -535.673975 External: +0.000000 XC: -382.500104 Entropy (-ST): -1.618227 Local: +23.361164 -------------------------- Free energy: -509.906259 Extrapolated: -509.097145 Dipole-layer corrected work functions: 5.647198, 6.167711 eV Spin contamination: 3.702976 electrons Fermi level: -5.90745 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06875 0.27794 -5.88090 0.14466 0 335 -6.05309 0.27033 -5.85494 0.12388 0 336 -6.00474 0.24190 -5.83546 0.10913 0 337 -5.94760 0.19968 -5.77317 0.06901 1 334 -6.04615 0.26670 -5.89120 0.15315 1 335 -6.04251 0.26474 -5.82857 0.10414 1 336 -5.97674 0.22220 -5.80547 0.08835 1 337 -5.92625 0.18228 -5.78225 0.07412 Gap: 0.018 eV Transition (v -> c): (s=1, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00096 0.00038 -0.31641 1 O -0.00122 0.00025 0.37583 2 O -0.47361 0.00000 -0.66855 3 O 0.47416 0.00000 -0.66856 4 O -0.00477 0.00618 -0.01554 5 O -0.01937 -0.00448 0.42103 6 O -0.03017 -0.00003 -0.06579 7 O 0.02897 0.00001 -0.06874 8 O -0.02803 -0.00272 0.04508 9 O 0.02500 -0.01161 -0.06794 10 O -0.00354 0.00009 0.02370 11 O 0.01454 0.00281 0.00858 12 O -0.02090 -0.02109 0.13666 13 O 0.02674 -0.00737 0.00774 14 O -0.00090 -0.00016 -0.31646 15 O -0.00125 -0.00037 0.37575 16 O -0.47359 0.00008 -0.66847 17 O 0.47401 -0.00011 -0.66871 18 O -0.00500 -0.00428 -0.01450 19 O -0.01985 0.00528 0.42098 20 O -0.02776 -0.00154 -0.06982 21 O 0.02796 -0.00021 -0.07092 22 O -0.02745 0.01017 0.04549 23 O 0.02507 0.01433 -0.07438 24 O -0.01725 -0.01242 0.03047 25 O 0.02762 -0.00050 0.00059 26 O -0.02777 0.02292 0.13723 27 O 0.02936 -0.00550 0.01736 28 O -0.03994 -0.02586 -0.01700 29 O -0.00081 0.00014 -0.31652 30 O -0.00180 -0.00014 0.37609 31 O -0.47362 -0.00007 -0.66845 32 O 0.47406 0.00011 -0.66868 33 O -0.00774 -0.00141 0.01167 34 O -0.02338 0.00169 0.42560 35 O -0.02768 0.00208 -0.07008 36 O 0.02780 0.00072 -0.07137 37 O -0.01534 0.00013 0.03202 38 O 0.01028 0.00057 -0.06421 39 O -0.01705 0.01420 0.02828 40 O 0.02487 -0.00021 -0.00657 41 O 0.01344 0.00283 0.10374 42 O 0.03665 -0.00786 0.01115 43 O -0.03695 0.02276 -0.01684 44 O -0.00027 0.00039 1.52270 45 O -0.00024 -0.00052 1.52269 46 O -0.00003 -0.00001 1.52287 47 Ru -0.00108 -0.00007 1.64394 48 Ru -0.00021 0.00005 -2.46244 49 Ru 0.00336 -0.00235 0.13704 50 Ru 0.01110 -0.00008 -0.32525 51 Ru 0.00168 0.00599 0.03346 52 Ru 0.02290 -0.00203 0.08236 53 Ru 0.00197 0.00444 -0.00856 54 Ru -0.00107 0.00010 1.64390 55 Ru 0.00003 0.00022 -2.46335 56 Ru 0.00345 0.00284 0.13571 57 Ru 0.00869 0.00305 -0.32512 58 Ru 0.00275 -0.00457 0.03293 59 Ru 0.01110 -0.00507 0.06709 60 Ru -0.01032 -0.01521 0.06828 61 Ru -0.00111 -0.00004 1.64405 62 Ru 0.00001 -0.00021 -2.46333 63 Ru 0.00571 0.00096 0.12431 64 Ru 0.00888 -0.00351 -0.32478 65 Ru 0.00646 0.00109 -0.00503 66 Ru 0.01109 0.00697 0.06638 67 Ru -0.01245 0.01961 0.07210 68 Ni -0.02692 -0.00565 0.02028 69 Ni -0.05386 0.02644 0.02080 70 O -0.04286 -0.01065 -0.00374 71 Ni -0.05759 -0.00248 0.01152 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.199168 0.001107 20.137354 ( 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 0.030101 0.000991 23.405841 ( 0.0000, 0.0000, 0.0000) 9 O 3.203336 0.000989 22.585997 ( 0.0000, 0.0000, 0.0000) 10 O 1.236752 1.555023 21.410495 ( 0.0000, 0.0000, 0.0000) 11 O 5.160563 1.554863 21.411843 ( 0.0000, 0.0000, 0.0000) 12 O 0.043577 0.004049 25.866763 ( 0.0000, 0.0000, 0.0000) 13 O 4.481192 1.554079 24.745866 ( 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 3.199288 3.108137 20.137212 ( 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 0.031216 3.109185 23.406212 ( 0.0000, 0.0000, 0.0000) 23 O 3.202983 3.108212 22.586612 ( 0.0000, 0.0000, 0.0000) 24 O 1.237588 4.665421 21.406149 ( 0.0000, 0.0000, 0.0000) 25 O 5.158843 4.664744 21.409939 ( 0.0000, 0.0000, 0.0000) 26 O 0.044969 3.107177 25.867636 ( 0.0000, 0.0000, 0.0000) 27 O 4.472179 4.659439 24.746530 ( 0.0000, 0.0000, 0.0000) 28 O 1.988107 4.667457 24.740205 ( 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 3.197673 6.217826 20.133819 ( 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 0.014648 6.218701 23.400637 ( 0.0000, 0.0000, 0.0000) 38 O 3.203858 6.217824 22.581826 ( 0.0000, 0.0000, 0.0000) 39 O 1.237577 7.770284 21.406187 ( 0.0000, 0.0000, 0.0000) 40 O 5.158736 7.771374 21.410197 ( 0.0000, 0.0000, 0.0000) 41 O 0.025227 6.219149 25.870961 ( 0.0000, 0.0000, 0.0000) 42 O 4.471646 7.778601 24.746767 ( 0.0000, 0.0000, 0.0000) 43 O 1.988741 7.768957 24.740138 ( 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 0.001908 0.000014 21.440147 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198286 1.554669 21.411982 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.040467 1.555651 24.750141 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001893 3.109693 21.440373 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198643 4.662034 21.408344 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.034628 4.665032 24.747283 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000766 6.217936 21.436445 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198762 7.773247 21.408055 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.034589 7.772067 24.746805 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.226598 6.218510 24.564185 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.238564 3.107120 24.570354 ( 0.0000, 0.0000, 2.8000) 70 O 1.994597 1.555431 24.742671 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.239114 0.002242 24.570721 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:16:23 -1.76 +inf -509.537906 4 1 +3.1458 iter: 2 03:17:23 -1.75 -2.26 -550.050700 3 1 +4.7870 iter: 3 03:18:24 -1.74 -1.35 -509.181387 3 1 +2.6061 iter: 4 03:19:25 -2.48 -2.25 -509.303714 4 1 +2.8144 iter: 5 03:20:25 -3.03 -2.44 -509.176666 3 1 +3.1503 iter: 6 03:21:25 -3.42 -2.67 -509.131376 3 1 +3.1848 iter: 7 03:22:26 -3.77 -2.86 -509.102768 3 1 +3.2037 iter: 8 03:23:26 -4.15 -3.18 -509.102942 3 1 +3.2038 iter: 9 03:24:26 -4.50 -3.21 -509.101286 2 1 +3.2137 iter: 10 03:25:26 -4.66 -3.35 -509.099232 2 1 +3.2376 iter: 11 03:26:27 -4.92 -3.29 -509.099386 3 1 +3.2032 iter: 12 03:27:27 -4.97 -3.44 -509.119732 3 1 +3.2395 iter: 13 03:28:27 -4.76 -3.08 -509.097736 3 1 +3.2269 iter: 14 03:29:28 -5.02 -3.48 -509.098303 2 1 +3.2259 iter: 15 03:30:28 -5.44 -3.61 -509.098909 2 1 +3.2255 iter: 16 03:31:29 -5.86 -3.69 -509.099570 2 1 +3.2238 iter: 17 03:32:29 -5.98 -3.89 -509.099861 2 1 +3.2192 iter: 18 03:33:29 -6.32 -4.04 -509.100892 2 1 +3.2243 iter: 19 03:34:29 -6.68 -4.07 -509.099719 2 1 +3.2228 iter: 20 03:35:30 -6.47 -3.99 -509.100918 2 1 +3.2209 iter: 21 03:36:30 -6.65 -4.11 -509.100399 2 1 +3.2220 iter: 22 03:37:30 -6.86 -4.27 -509.100749 2 1 +3.2218 iter: 23 03:38:30 -7.24 -4.30 -509.100595 2 1 +3.2211 iter: 24 03:39:30 -7.11 -4.38 -509.101232 2 1 +3.2253 iter: 25 03:40:30 -7.17 -4.36 -509.100611 2 1 +3.2230 iter: 26 03:41:31 -7.28 -4.45 -509.101313 2 1 +3.2211 iter: 27 03:42:31 -7.29 -4.31 -509.101011 2 1 +3.2222 iter: 28 03:43:31 -7.48 -4.84 -509.101266 2 1 +3.2224 Converged after 28 iterations. Dipole moment: (-74.534600, -44.034073, -0.181643) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.222170) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000253) 1 O ( 0.000000, 0.000000, 0.025741) 2 O ( 0.000000, 0.000000, -0.008490) 3 O ( 0.000000, 0.000000, -0.008467) 4 O ( 0.000000, 0.000000, -0.006023) 5 O ( 0.000000, 0.000000, -0.000788) 6 O ( 0.000000, 0.000000, -0.001310) 7 O ( 0.000000, 0.000000, -0.001298) 8 O ( 0.000000, 0.000000, -0.015146) 9 O ( 0.000000, 0.000000, 0.073517) 10 O ( 0.000000, 0.000000, 0.003212) 11 O ( 0.000000, 0.000000, 0.002763) 12 O ( 0.000000, 0.000000, -0.137182) 13 O ( 0.000000, 0.000000, 0.028745) 14 O ( 0.000000, 0.000000, 0.000249) 15 O ( 0.000000, 0.000000, 0.025742) 16 O ( 0.000000, 0.000000, -0.008469) 17 O ( 0.000000, 0.000000, -0.008454) 18 O ( 0.000000, 0.000000, -0.006061) 19 O ( 0.000000, 0.000000, -0.000770) 20 O ( 0.000000, 0.000000, -0.001316) 21 O ( 0.000000, 0.000000, -0.001313) 22 O ( 0.000000, 0.000000, -0.015125) 23 O ( 0.000000, 0.000000, 0.073664) 24 O ( 0.000000, 0.000000, 0.003184) 25 O ( 0.000000, 0.000000, 0.002559) 26 O ( 0.000000, 0.000000, -0.137413) 27 O ( 0.000000, 0.000000, 0.027916) 28 O ( 0.000000, 0.000000, 0.026464) 29 O ( 0.000000, 0.000000, 0.000243) 30 O ( 0.000000, 0.000000, 0.025821) 31 O ( 0.000000, 0.000000, -0.008464) 32 O ( 0.000000, 0.000000, -0.008449) 33 O ( 0.000000, 0.000000, -0.005805) 34 O ( 0.000000, 0.000000, -0.000714) 35 O ( 0.000000, 0.000000, -0.001320) 36 O ( 0.000000, 0.000000, -0.001311) 37 O ( 0.000000, 0.000000, -0.015596) 38 O ( 0.000000, 0.000000, 0.073181) 39 O ( 0.000000, 0.000000, 0.003188) 40 O ( 0.000000, 0.000000, 0.002549) 41 O ( 0.000000, 0.000000, -0.137821) 42 O ( 0.000000, 0.000000, 0.028118) 43 O ( 0.000000, 0.000000, 0.026591) 44 O ( 0.000000, 0.000000, 0.140088) 45 O ( 0.000000, 0.000000, 0.140095) 46 O ( 0.000000, 0.000000, 0.140074) 47 Ru ( 0.000000, 0.000000, -0.126949) 48 Ru ( 0.000000, 0.000000, 0.576551) 49 Ru ( 0.000000, 0.000000, -0.090873) 50 Ru ( 0.000000, 0.000000, 0.014440) 51 Ru ( 0.000000, 0.000000, 0.097374) 52 Ru ( 0.000000, 0.000000, 0.003476) 53 Ru ( 0.000000, 0.000000, -0.662946) 54 Ru ( 0.000000, 0.000000, -0.127067) 55 Ru ( 0.000000, 0.000000, 0.577396) 56 Ru ( 0.000000, 0.000000, -0.090892) 57 Ru ( 0.000000, 0.000000, 0.013643) 58 Ru ( 0.000000, 0.000000, 0.098632) 59 Ru ( 0.000000, 0.000000, 0.004622) 60 Ru ( 0.000000, 0.000000, -0.671049) 61 Ru ( 0.000000, 0.000000, -0.126697) 62 Ru ( 0.000000, 0.000000, 0.577318) 63 Ru ( 0.000000, 0.000000, -0.090851) 64 Ru ( 0.000000, 0.000000, 0.013789) 65 Ru ( 0.000000, 0.000000, 0.100870) 66 Ru ( 0.000000, 0.000000, 0.004373) 67 Ru ( 0.000000, 0.000000, -0.668539) 68 Ni ( 0.000000, 0.000000, 1.102321) 69 Ni ( 0.000000, 0.000000, 1.104985) 70 O ( 0.000000, 0.000000, 0.027865) 71 Ni ( 0.000000, 0.000000, 1.102721) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +385.142206 Potential: -534.638769 External: +0.000000 XC: -382.138750 Entropy (-ST): -1.619430 Local: +23.343762 -------------------------- Free energy: -509.910981 Extrapolated: -509.101266 Dipole-layer corrected work functions: 5.646292, 6.197381 eV Spin contamination: 3.713778 electrons Fermi level: -5.92184 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.08586 0.27919 -5.89343 0.14315 0 335 -6.05099 0.26147 -5.87109 0.12526 0 336 -6.01057 0.23612 -5.84899 0.10851 0 337 -5.96013 0.19820 -5.78581 0.06806 1 334 -6.06385 0.26845 -5.90358 0.15149 1 335 -6.05765 0.26515 -5.84088 0.10266 1 336 -5.98582 0.21824 -5.81927 0.08797 1 337 -5.94150 0.18300 -5.79505 0.07321 Gap: 0.015 eV Transition (v -> c): (s=1, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00057 0.00007 -0.31819 1 O -0.00183 -0.00077 0.35973 2 O -0.47090 0.00008 -0.66725 3 O 0.47132 0.00008 -0.66747 4 O -0.00848 0.00066 0.05596 5 O -0.00988 0.00099 0.48222 6 O -0.01921 0.00009 -0.08269 7 O 0.01890 0.00012 -0.08199 8 O -0.02696 -0.00743 -0.07500 9 O -0.01246 -0.01546 0.11377 10 O 0.03309 -0.00136 0.03363 11 O 0.00162 0.00182 0.06711 12 O -0.02509 -0.07387 0.03872 13 O 0.05956 0.00935 -0.01703 14 O -0.00053 0.00060 -0.31831 15 O -0.00194 0.00062 0.35984 16 O -0.47083 0.00021 -0.66743 17 O 0.47137 0.00014 -0.66763 18 O -0.00920 -0.00198 0.05954 19 O -0.01068 0.00177 0.48328 20 O -0.01931 -0.00141 -0.08155 21 O 0.01873 -0.00191 -0.08286 22 O -0.04011 0.01575 -0.07935 23 O -0.00953 0.01645 0.10465 24 O 0.00394 -0.01714 0.07301 25 O 0.03024 -0.02489 0.06926 26 O -0.02957 0.05435 0.03075 27 O 0.04538 0.00847 -0.04890 28 O -0.06196 -0.00877 -0.02586 29 O -0.00081 0.00005 -0.32024 30 O -0.00061 -0.00011 0.35599 31 O -0.47080 -0.00027 -0.66740 32 O 0.47135 -0.00021 -0.66760 33 O 0.00493 -0.00399 0.11676 34 O -0.00825 0.00173 0.45813 35 O -0.01942 0.00200 -0.08144 36 O 0.01880 0.00252 -0.08292 37 O 0.02987 -0.00082 0.03916 38 O -0.00351 -0.00212 0.14961 39 O 0.00474 0.02080 0.07101 40 O 0.03332 0.02300 0.06381 41 O -0.01458 -0.00857 -0.05161 42 O 0.04705 -0.01988 -0.05141 43 O -0.07041 0.01420 -0.02291 44 O -0.00014 0.00070 1.52552 45 O -0.00014 -0.00078 1.52553 46 O -0.00029 -0.00012 1.52496 47 Ru -0.00079 -0.00041 1.64177 48 Ru 0.00022 0.00011 -2.46617 49 Ru 0.00567 0.00425 0.03706 50 Ru 0.00723 0.00006 -0.27631 51 Ru 0.00771 0.00144 -0.06430 52 Ru 0.01488 0.00122 -0.02463 53 Ru -0.00862 -0.00611 0.07602 54 Ru -0.00078 0.00056 1.64185 55 Ru -0.00012 0.00130 -2.46663 56 Ru 0.00617 -0.00274 0.03654 57 Ru 0.00721 -0.00668 -0.28477 58 Ru 0.00959 -0.00021 -0.06806 59 Ru -0.00100 0.03334 0.00170 60 Ru -0.04868 -0.01436 0.14438 61 Ru -0.00080 -0.00014 1.64255 62 Ru -0.00016 -0.00137 -2.46637 63 Ru 0.00081 0.00047 0.01383 64 Ru 0.00725 0.00557 -0.28504 65 Ru -0.00175 0.00060 -0.04113 66 Ru -0.00310 -0.02996 0.00619 67 Ru -0.04990 0.01773 0.14572 68 Ni 0.01184 -0.00358 0.00163 69 Ni -0.07786 0.03399 -0.03012 70 O -0.02696 -0.00652 0.00529 71 Ni -0.08456 -0.02209 -0.03521 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.198557 0.000531 20.142381 ( 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 0.031525 0.001162 23.399500 ( 0.0000, 0.0000, 0.0000) 9 O 3.200666 0.000774 22.592775 ( 0.0000, 0.0000, 0.0000) 10 O 1.237287 1.554921 21.408742 ( 0.0000, 0.0000, 0.0000) 11 O 5.159616 1.554740 21.413579 ( 0.0000, 0.0000, 0.0000) 12 O 0.048088 0.002510 25.860947 ( 0.0000, 0.0000, 0.0000) 13 O 4.485261 1.554658 24.742073 ( 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 3.198648 3.108615 20.142286 ( 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 0.031980 3.109106 23.399604 ( 0.0000, 0.0000, 0.0000) 23 O 3.200611 3.108488 22.592944 ( 0.0000, 0.0000, 0.0000) 24 O 1.237262 4.665417 21.407019 ( 0.0000, 0.0000, 0.0000) 25 O 5.158176 4.663289 21.412963 ( 0.0000, 0.0000, 0.0000) 26 O 0.048733 3.108799 25.862079 ( 0.0000, 0.0000, 0.0000) 27 O 4.474327 4.658604 24.741164 ( 0.0000, 0.0000, 0.0000) 28 O 1.986411 4.668916 24.737700 ( 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 3.198247 6.217773 20.140486 ( 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 0.014704 6.218548 23.396254 ( 0.0000, 0.0000, 0.0000) 38 O 3.202747 6.217797 22.590458 ( 0.0000, 0.0000, 0.0000) 39 O 1.237266 7.770230 21.407086 ( 0.0000, 0.0000, 0.0000) 40 O 5.158147 7.772703 21.413296 ( 0.0000, 0.0000, 0.0000) 41 O 0.022842 6.218703 25.862615 ( 0.0000, 0.0000, 0.0000) 42 O 4.473867 7.779284 24.741503 ( 0.0000, 0.0000, 0.0000) 43 O 1.986725 7.767767 24.738050 ( 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 0.001738 0.000135 21.435110 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197886 1.554621 21.416514 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.042712 1.555623 24.744560 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001689 3.109462 21.435190 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197844 4.662714 21.414651 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.034518 4.664392 24.743119 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000052 6.217874 21.433050 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197912 7.772632 21.414588 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.034482 7.772476 24.742434 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.228029 6.218612 24.565609 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.237517 3.108290 24.569133 ( 0.0000, 0.0000, 2.8000) 70 O 1.995759 1.555522 24.740458 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.237706 0.001862 24.569565 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:45:53 -2.57 +inf -509.127205 3 1 +3.3758 iter: 2 03:46:53 -3.29 -2.95 -509.325068 3 1 +2.9137 iter: 3 03:47:54 -3.44 -2.46 -509.226974 3 1 +3.0565 iter: 4 03:48:55 -3.75 -2.48 -509.114715 3 1 +3.2241 iter: 5 03:49:55 -4.55 -3.20 -509.108220 3 1 +3.2247 iter: 6 03:50:56 -4.91 -3.48 -509.103856 2 1 +3.2206 iter: 7 03:51:56 -5.34 -3.49 -509.105191 2 1 +3.2242 iter: 8 03:52:57 -5.38 -3.69 -509.106926 2 1 +3.2150 iter: 9 03:53:58 -5.68 -3.68 -509.105294 2 1 +3.2277 iter: 10 03:54:59 -5.62 -3.80 -509.105441 2 1 +3.2248 iter: 11 03:55:59 -5.68 -4.13 -509.107304 2 1 +3.2277 iter: 12 03:57:00 -6.26 -3.84 -509.105805 2 1 +3.2227 iter: 13 03:58:00 -6.70 -4.16 -509.106073 2 1 +3.2244 iter: 14 03:59:01 -6.96 -4.15 -509.105673 2 1 +3.2243 iter: 15 04:00:02 -7.01 -4.40 -509.105629 2 1 +3.2233 iter: 16 04:01:02 -6.95 -4.47 -509.105404 2 1 +3.2250 iter: 17 04:02:03 -7.20 -4.33 -509.105727 2 1 +3.2237 iter: 18 04:03:03 -7.49 -4.67 -509.105722 2 1 +3.2243 Converged after 18 iterations. Dipole moment: (-74.907936, -43.849549, -0.176779) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.223173) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000248) 1 O ( 0.000000, 0.000000, 0.025739) 2 O ( 0.000000, 0.000000, -0.008715) 3 O ( 0.000000, 0.000000, -0.008694) 4 O ( 0.000000, 0.000000, -0.006177) 5 O ( 0.000000, 0.000000, -0.000801) 6 O ( 0.000000, 0.000000, -0.001345) 7 O ( 0.000000, 0.000000, -0.001331) 8 O ( 0.000000, 0.000000, -0.015058) 9 O ( 0.000000, 0.000000, 0.073888) 10 O ( 0.000000, 0.000000, 0.003125) 11 O ( 0.000000, 0.000000, 0.002654) 12 O ( 0.000000, 0.000000, -0.137369) 13 O ( 0.000000, 0.000000, 0.028262) 14 O ( 0.000000, 0.000000, 0.000243) 15 O ( 0.000000, 0.000000, 0.025740) 16 O ( 0.000000, 0.000000, -0.008705) 17 O ( 0.000000, 0.000000, -0.008691) 18 O ( 0.000000, 0.000000, -0.006190) 19 O ( 0.000000, 0.000000, -0.000786) 20 O ( 0.000000, 0.000000, -0.001342) 21 O ( 0.000000, 0.000000, -0.001352) 22 O ( 0.000000, 0.000000, -0.015094) 23 O ( 0.000000, 0.000000, 0.074015) 24 O ( 0.000000, 0.000000, 0.003174) 25 O ( 0.000000, 0.000000, 0.002492) 26 O ( 0.000000, 0.000000, -0.137514) 27 O ( 0.000000, 0.000000, 0.028198) 28 O ( 0.000000, 0.000000, 0.027015) 29 O ( 0.000000, 0.000000, 0.000223) 30 O ( 0.000000, 0.000000, 0.025788) 31 O ( 0.000000, 0.000000, -0.008701) 32 O ( 0.000000, 0.000000, -0.008687) 33 O ( 0.000000, 0.000000, -0.006042) 34 O ( 0.000000, 0.000000, -0.000758) 35 O ( 0.000000, 0.000000, -0.001344) 36 O ( 0.000000, 0.000000, -0.001349) 37 O ( 0.000000, 0.000000, -0.015303) 38 O ( 0.000000, 0.000000, 0.073744) 39 O ( 0.000000, 0.000000, 0.003174) 40 O ( 0.000000, 0.000000, 0.002485) 41 O ( 0.000000, 0.000000, -0.138016) 42 O ( 0.000000, 0.000000, 0.028267) 43 O ( 0.000000, 0.000000, 0.027022) 44 O ( 0.000000, 0.000000, 0.140507) 45 O ( 0.000000, 0.000000, 0.140512) 46 O ( 0.000000, 0.000000, 0.140518) 47 Ru ( 0.000000, 0.000000, -0.129907) 48 Ru ( 0.000000, 0.000000, 0.579121) 49 Ru ( 0.000000, 0.000000, -0.092092) 50 Ru ( 0.000000, 0.000000, 0.014770) 51 Ru ( 0.000000, 0.000000, 0.097811) 52 Ru ( 0.000000, 0.000000, 0.003604) 53 Ru ( 0.000000, 0.000000, -0.664632) 54 Ru ( 0.000000, 0.000000, -0.130017) 55 Ru ( 0.000000, 0.000000, 0.579977) 56 Ru ( 0.000000, 0.000000, -0.092141) 57 Ru ( 0.000000, 0.000000, 0.014011) 58 Ru ( 0.000000, 0.000000, 0.098785) 59 Ru ( 0.000000, 0.000000, 0.004252) 60 Ru ( 0.000000, 0.000000, -0.672801) 61 Ru ( 0.000000, 0.000000, -0.129911) 62 Ru ( 0.000000, 0.000000, 0.579870) 63 Ru ( 0.000000, 0.000000, -0.092145) 64 Ru ( 0.000000, 0.000000, 0.014114) 65 Ru ( 0.000000, 0.000000, 0.100804) 66 Ru ( 0.000000, 0.000000, 0.003936) 67 Ru ( 0.000000, 0.000000, -0.670330) 68 Ni ( 0.000000, 0.000000, 1.105914) 69 Ni ( 0.000000, 0.000000, 1.107485) 70 O ( 0.000000, 0.000000, 0.028192) 71 Ni ( 0.000000, 0.000000, 1.105578) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +385.610966 Potential: -534.977747 External: +0.000000 XC: -382.278887 Entropy (-ST): -1.617827 Local: +23.348859 -------------------------- Free energy: -509.914636 Extrapolated: -509.105722 Dipole-layer corrected work functions: 5.646818, 6.183151 eV Spin contamination: 3.734907 electrons Fermi level: -5.91498 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07736 0.27844 -5.88772 0.14408 0 335 -6.04908 0.26421 -5.86398 0.12506 0 336 -6.00637 0.23793 -5.84331 0.10937 0 337 -5.95521 0.19974 -5.77882 0.06799 1 334 -6.05473 0.26726 -5.89713 0.15183 1 335 -6.05151 0.26554 -5.83419 0.10278 1 336 -5.98044 0.21935 -5.81290 0.08829 1 337 -5.93349 0.18205 -5.78787 0.07302 Gap: 0.017 eV Transition (v -> c): (s=1, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00073 0.00036 -0.31689 1 O -0.00138 -0.00055 0.36916 2 O -0.47206 -0.00006 -0.66889 3 O 0.47251 -0.00006 -0.66896 4 O -0.00648 0.00196 0.02644 5 O -0.01283 0.00002 0.46215 6 O -0.02421 0.00004 -0.07691 7 O 0.02326 0.00008 -0.07765 8 O -0.01521 -0.00222 -0.00045 9 O -0.00394 -0.00808 0.04795 10 O 0.02005 -0.00072 0.02561 11 O 0.00009 0.00176 0.03714 12 O -0.02495 -0.04257 0.06851 13 O 0.04049 0.00784 -0.01145 14 O -0.00068 0.00008 -0.31686 15 O -0.00145 0.00031 0.36922 16 O -0.47207 0.00026 -0.66887 17 O 0.47254 0.00015 -0.66905 18 O -0.00690 -0.00201 0.02815 19 O -0.01335 0.00216 0.46269 20 O -0.02378 -0.00076 -0.07732 21 O 0.02333 -0.00069 -0.07833 22 O -0.02487 0.00811 -0.00212 23 O -0.00127 0.00981 0.04481 24 O 0.00500 -0.01060 0.04651 25 O 0.01448 -0.01404 0.03466 26 O -0.02958 0.02525 0.06225 27 O 0.02213 0.00565 -0.04099 28 O -0.04946 -0.00822 -0.03016 29 O -0.00082 0.00016 -0.31775 30 O -0.00095 -0.00004 0.36791 31 O -0.47208 -0.00019 -0.66885 32 O 0.47256 -0.00008 -0.66903 33 O 0.00262 -0.00211 0.05664 34 O -0.01328 0.00166 0.44711 35 O -0.02381 0.00130 -0.07734 36 O 0.02331 0.00123 -0.07850 37 O 0.01402 0.00041 0.03395 38 O -0.01823 -0.00078 0.05760 39 O 0.00546 0.01346 0.04520 40 O 0.01502 0.01327 0.03046 41 O -0.01425 -0.00638 0.03389 42 O 0.02478 -0.01410 -0.04422 43 O -0.05296 0.01200 -0.02847 44 O -0.00018 0.00016 1.52269 45 O -0.00017 -0.00035 1.52264 46 O -0.00016 0.00002 1.52234 47 Ru -0.00090 -0.00039 1.64176 48 Ru 0.00001 -0.00012 -2.46604 49 Ru 0.00386 0.00180 0.08856 50 Ru 0.00904 -0.00025 -0.29845 51 Ru 0.00845 0.00274 -0.01350 52 Ru 0.01190 0.00044 -0.01815 53 Ru -0.01990 -0.00413 0.05574 54 Ru -0.00089 0.00030 1.64174 55 Ru -0.00007 0.00079 -2.46630 56 Ru 0.00417 -0.00086 0.08814 57 Ru 0.00787 -0.00318 -0.30369 58 Ru 0.00919 -0.00163 -0.01502 59 Ru 0.00342 0.01416 -0.00584 60 Ru -0.03566 -0.00540 0.09006 61 Ru -0.00090 0.00009 1.64214 62 Ru -0.00010 -0.00062 -2.46626 63 Ru 0.00221 0.00075 0.07674 64 Ru 0.00796 0.00252 -0.30375 65 Ru 0.00579 0.00069 -0.00018 66 Ru 0.00228 -0.01240 -0.00411 67 Ru -0.03602 0.00718 0.09311 68 Ni -0.00187 -0.00286 0.00610 69 Ni -0.05102 0.01706 -0.01275 70 O -0.03275 -0.00273 -0.00495 71 Ni -0.05474 -0.01192 -0.01663 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.198380 0.000569 20.143034 ( 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 0.031190 0.001180 23.399187 ( 0.0000, 0.0000, 0.0000) 9 O 3.200548 0.000543 22.593436 ( 0.0000, 0.0000, 0.0000) 10 O 1.237659 1.554902 21.409182 ( 0.0000, 0.0000, 0.0000) 11 O 5.159648 1.554785 21.414412 ( 0.0000, 0.0000, 0.0000) 12 O 0.047978 0.001389 25.862680 ( 0.0000, 0.0000, 0.0000) 13 O 4.486374 1.554709 24.741475 ( 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 3.198459 3.108582 20.142992 ( 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 0.031437 3.109266 23.399234 ( 0.0000, 0.0000, 0.0000) 23 O 3.200553 3.108772 22.593440 ( 0.0000, 0.0000, 0.0000) 24 O 1.237163 4.665123 21.408131 ( 0.0000, 0.0000, 0.0000) 25 O 5.158602 4.662918 21.413768 ( 0.0000, 0.0000, 0.0000) 26 O 0.048480 3.109588 25.863694 ( 0.0000, 0.0000, 0.0000) 27 O 4.475170 4.658521 24.740028 ( 0.0000, 0.0000, 0.0000) 28 O 1.985096 4.668664 24.736697 ( 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 3.198215 6.217713 20.142208 ( 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 0.014870 6.218541 23.396877 ( 0.0000, 0.0000, 0.0000) 38 O 3.202434 6.217780 22.591539 ( 0.0000, 0.0000, 0.0000) 39 O 1.237177 7.770584 21.408158 ( 0.0000, 0.0000, 0.0000) 40 O 5.158578 7.773051 21.413985 ( 0.0000, 0.0000, 0.0000) 41 O 0.022574 6.218576 25.863099 ( 0.0000, 0.0000, 0.0000) 42 O 4.474811 7.779072 24.740286 ( 0.0000, 0.0000, 0.0000) 43 O 1.985350 7.768059 24.737102 ( 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 0.001871 0.000248 21.434892 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198284 1.554608 21.417610 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.042502 1.555602 24.744997 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001845 3.109374 21.434935 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197952 4.662887 21.415953 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.033779 4.664099 24.744915 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000027 6.217889 21.432771 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198001 7.772502 21.415923 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.033699 7.772812 24.744307 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.227816 6.218516 24.566535 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.236075 3.108905 24.569427 ( 0.0000, 0.0000, 2.8000) 70 O 1.994929 1.555421 24.740026 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.236141 0.001642 24.569710 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:05:24 -3.76 +inf -509.114317 3 1 +3.2013 iter: 2 04:06:25 -3.88 -3.26 -509.364269 3 1 +3.2309 iter: 3 04:07:25 -3.89 -2.35 -509.109854 2 1 +3.2892 iter: 4 04:08:26 -4.42 -3.53 -509.108644 3 1 +3.2311 iter: 5 04:09:27 -4.91 -3.77 -509.108983 2 1 +3.2281 iter: 6 04:10:28 -5.40 -3.88 -509.107145 2 1 +3.2287 iter: 7 04:11:28 -6.11 -4.04 -509.107692 2 1 +3.2328 iter: 8 04:12:29 -6.22 -4.17 -509.108170 2 1 +3.2304 iter: 9 04:13:29 -6.71 -4.18 -509.107739 2 1 +3.2311 iter: 10 04:14:30 -6.73 -4.37 -509.108126 2 1 +3.2316 iter: 11 04:15:31 -6.61 -4.36 -509.107851 2 1 +3.2302 iter: 12 04:16:31 -7.10 -4.63 -509.107696 2 1 +3.2297 iter: 13 04:17:32 -7.73 -4.87 -509.107853 2 1 +3.2301 Converged after 13 iterations. Dipole moment: (-74.793081, -43.739099, -0.175796) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.228293) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000221) 1 O ( 0.000000, 0.000000, 0.025688) 2 O ( 0.000000, 0.000000, -0.008839) 3 O ( 0.000000, 0.000000, -0.008819) 4 O ( 0.000000, 0.000000, -0.006212) 5 O ( 0.000000, 0.000000, -0.000755) 6 O ( 0.000000, 0.000000, -0.001362) 7 O ( 0.000000, 0.000000, -0.001346) 8 O ( 0.000000, 0.000000, -0.015050) 9 O ( 0.000000, 0.000000, 0.074237) 10 O ( 0.000000, 0.000000, 0.003098) 11 O ( 0.000000, 0.000000, 0.002618) 12 O ( 0.000000, 0.000000, -0.137480) 13 O ( 0.000000, 0.000000, 0.027782) 14 O ( 0.000000, 0.000000, 0.000215) 15 O ( 0.000000, 0.000000, 0.025689) 16 O ( 0.000000, 0.000000, -0.008835) 17 O ( 0.000000, 0.000000, -0.008821) 18 O ( 0.000000, 0.000000, -0.006216) 19 O ( 0.000000, 0.000000, -0.000740) 20 O ( 0.000000, 0.000000, -0.001359) 21 O ( 0.000000, 0.000000, -0.001372) 22 O ( 0.000000, 0.000000, -0.015108) 23 O ( 0.000000, 0.000000, 0.074322) 24 O ( 0.000000, 0.000000, 0.003173) 25 O ( 0.000000, 0.000000, 0.002490) 26 O ( 0.000000, 0.000000, -0.137628) 27 O ( 0.000000, 0.000000, 0.028313) 28 O ( 0.000000, 0.000000, 0.027478) 29 O ( 0.000000, 0.000000, 0.000183) 30 O ( 0.000000, 0.000000, 0.025719) 31 O ( 0.000000, 0.000000, -0.008831) 32 O ( 0.000000, 0.000000, -0.008818) 33 O ( 0.000000, 0.000000, -0.006081) 34 O ( 0.000000, 0.000000, -0.000729) 35 O ( 0.000000, 0.000000, -0.001360) 36 O ( 0.000000, 0.000000, -0.001370) 37 O ( 0.000000, 0.000000, -0.015291) 38 O ( 0.000000, 0.000000, 0.074138) 39 O ( 0.000000, 0.000000, 0.003171) 40 O ( 0.000000, 0.000000, 0.002484) 41 O ( 0.000000, 0.000000, -0.138018) 42 O ( 0.000000, 0.000000, 0.028323) 43 O ( 0.000000, 0.000000, 0.027456) 44 O ( 0.000000, 0.000000, 0.140940) 45 O ( 0.000000, 0.000000, 0.140943) 46 O ( 0.000000, 0.000000, 0.140947) 47 Ru ( 0.000000, 0.000000, -0.131802) 48 Ru ( 0.000000, 0.000000, 0.580947) 49 Ru ( 0.000000, 0.000000, -0.092804) 50 Ru ( 0.000000, 0.000000, 0.014898) 51 Ru ( 0.000000, 0.000000, 0.097964) 52 Ru ( 0.000000, 0.000000, 0.004251) 53 Ru ( 0.000000, 0.000000, -0.666052) 54 Ru ( 0.000000, 0.000000, -0.131900) 55 Ru ( 0.000000, 0.000000, 0.581595) 56 Ru ( 0.000000, 0.000000, -0.092861) 57 Ru ( 0.000000, 0.000000, 0.014301) 58 Ru ( 0.000000, 0.000000, 0.098848) 59 Ru ( 0.000000, 0.000000, 0.004540) 60 Ru ( 0.000000, 0.000000, -0.673311) 61 Ru ( 0.000000, 0.000000, -0.131913) 62 Ru ( 0.000000, 0.000000, 0.581516) 63 Ru ( 0.000000, 0.000000, -0.092874) 64 Ru ( 0.000000, 0.000000, 0.014390) 65 Ru ( 0.000000, 0.000000, 0.099992) 66 Ru ( 0.000000, 0.000000, 0.004340) 67 Ru ( 0.000000, 0.000000, -0.670764) 68 Ni ( 0.000000, 0.000000, 1.108802) 69 Ni ( 0.000000, 0.000000, 1.109421) 70 O ( 0.000000, 0.000000, 0.028349) 71 Ni ( 0.000000, 0.000000, 1.107859) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +385.525036 Potential: -534.911315 External: +0.000000 XC: -382.270063 Entropy (-ST): -1.616672 Local: +23.356825 -------------------------- Free energy: -509.916189 Extrapolated: -509.107853 Dipole-layer corrected work functions: 5.646306, 6.179656 eV Spin contamination: 3.745620 electrons Fermi level: -5.91298 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07526 0.27839 -5.88562 0.14401 0 335 -6.04472 0.26292 -5.86253 0.12550 0 336 -6.00489 0.23828 -5.84165 0.10962 0 337 -5.95461 0.20086 -5.77716 0.06818 1 334 -6.05247 0.26712 -5.89414 0.15101 1 335 -6.04934 0.26545 -5.83023 0.10139 1 336 -5.97812 0.21911 -5.81109 0.08841 1 337 -5.93146 0.18202 -5.78601 0.07310 Gap: 0.017 eV Transition (v -> c): (s=1, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00076 0.00069 -0.31603 1 O -0.00116 -0.00020 0.36998 2 O -0.47219 0.00006 -0.66841 3 O 0.47265 0.00006 -0.66847 4 O -0.00239 0.00028 0.02346 5 O -0.01309 0.00119 0.46451 6 O -0.02433 0.00017 -0.07417 7 O 0.02355 0.00021 -0.07634 8 O -0.01201 0.00144 0.02634 9 O 0.00076 -0.00198 0.04598 10 O 0.01603 -0.00002 0.02187 11 O -0.00175 0.00131 0.02481 12 O -0.02666 -0.02130 0.06819 13 O 0.01457 0.00737 0.00044 14 O -0.00074 -0.00017 -0.31612 15 O -0.00122 0.00009 0.36996 16 O -0.47214 -0.00003 -0.66842 17 O 0.47258 -0.00014 -0.66862 18 O -0.00298 0.00008 0.02391 19 O -0.01331 0.00134 0.46493 20 O -0.02440 -0.00028 -0.07293 21 O 0.02410 0.00000 -0.07456 22 O -0.01692 0.00284 0.02655 23 O 0.00140 0.00308 0.04603 24 O 0.01067 -0.00695 0.03146 25 O 0.00308 -0.00738 0.01955 26 O -0.03008 0.00581 0.05973 27 O 0.00138 0.00594 -0.02474 28 O -0.04362 -0.00654 -0.02112 29 O -0.00076 0.00014 -0.31658 30 O -0.00089 -0.00017 0.36873 31 O -0.47211 -0.00001 -0.66842 32 O 0.47256 0.00010 -0.66861 33 O 0.00371 -0.00085 0.03318 34 O -0.01335 0.00158 0.45136 35 O -0.02446 0.00065 -0.07289 36 O 0.02411 0.00035 -0.07464 37 O 0.01484 0.00046 0.03899 38 O -0.01296 -0.00011 0.05030 39 O 0.01070 0.00965 0.03095 40 O 0.00338 0.00784 0.01738 41 O -0.01195 -0.00483 0.06124 42 O 0.00228 -0.01041 -0.02840 43 O -0.04467 0.00980 -0.02053 44 O -0.00017 0.00022 1.52382 45 O -0.00016 -0.00026 1.52380 46 O -0.00013 -0.00010 1.52350 47 Ru -0.00087 0.00025 1.64125 48 Ru -0.00007 0.00014 -2.46484 49 Ru 0.00330 0.00207 0.09809 50 Ru 0.00854 -0.00014 -0.29750 51 Ru 0.00990 0.00530 -0.00699 52 Ru 0.00516 0.00035 -0.02769 53 Ru -0.02231 -0.00503 0.06353 54 Ru -0.00086 -0.00013 1.64129 55 Ru -0.00010 0.00001 -2.46476 56 Ru 0.00353 -0.00107 0.09807 57 Ru 0.00733 -0.00376 -0.30188 58 Ru 0.01067 -0.00455 -0.00808 59 Ru 0.00288 0.00775 -0.01556 60 Ru -0.02936 -0.00105 0.06059 61 Ru -0.00085 -0.00011 1.64129 62 Ru -0.00012 -0.00009 -2.46466 63 Ru 0.00222 0.00061 0.09510 64 Ru 0.00743 0.00292 -0.30191 65 Ru 0.00877 0.00029 0.02007 66 Ru 0.00231 -0.00674 -0.01378 67 Ru -0.02877 -0.00068 0.06205 68 Ni -0.00501 -0.00106 0.00194 69 Ni -0.03666 0.00344 -0.01249 70 O -0.03133 0.00002 0.00115 71 Ni -0.03787 -0.00684 -0.01411 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.198168 0.001246 20.142047 ( 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 0.027768 0.001053 23.403849 ( 0.0000, 0.0000, 0.0000) 9 O 3.202561 -0.000482 22.591389 ( 0.0000, 0.0000, 0.0000) 10 O 1.239326 1.554917 21.413447 ( 0.0000, 0.0000, 0.0000) 11 O 5.160675 1.555134 21.417324 ( 0.0000, 0.0000, 0.0000) 12 O 0.042339 -0.003000 25.877745 ( 0.0000, 0.0000, 0.0000) 13 O 4.487882 1.554518 24.742964 ( 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 3.198192 3.108027 20.142218 ( 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 0.027612 3.110257 23.403876 ( 0.0000, 0.0000, 0.0000) 23 O 3.202537 3.109993 22.591003 ( 0.0000, 0.0000, 0.0000) 24 O 1.237327 4.663573 21.413258 ( 0.0000, 0.0000, 0.0000) 25 O 5.161343 4.662418 21.415176 ( 0.0000, 0.0000, 0.0000) 26 O 0.042834 3.111984 25.877666 ( 0.0000, 0.0000, 0.0000) 27 O 4.477189 4.659107 24.739987 ( 0.0000, 0.0000, 0.0000) 28 O 1.979378 4.665906 24.734525 ( 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 3.197590 6.217455 20.144988 ( 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 0.016201 6.218649 23.405221 ( 0.0000, 0.0000, 0.0000) 38 O 3.202103 6.217719 22.590181 ( 0.0000, 0.0000, 0.0000) 39 O 1.237371 7.772545 21.413062 ( 0.0000, 0.0000, 0.0000) 40 O 5.161309 7.773588 21.414752 ( 0.0000, 0.0000, 0.0000) 41 O 0.023465 6.218302 25.874086 ( 0.0000, 0.0000, 0.0000) 42 O 4.477217 7.777169 24.739684 ( 0.0000, 0.0000, 0.0000) 43 O 1.979615 7.770821 24.734790 ( 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 0.002897 0.000807 21.438103 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200641 1.554610 21.417949 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.038980 1.555388 24.754114 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003049 3.109049 21.438073 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199286 4.663246 21.415947 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.029703 4.663198 24.758996 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001381 6.218019 21.435126 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199279 7.772303 21.415928 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029426 7.774044 24.758924 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.225492 6.217970 24.568708 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.229318 3.110803 24.570947 ( 0.0000, 0.0000, 2.8000) 70 O 1.989271 1.554753 24.740830 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.229122 0.000744 24.570450 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:19:53 -2.20 +inf -509.977789 4 1 +3.3796 iter: 2 04:20:53 -1.47 -2.11 -605.523005 31 1 +3.0239 iter: 3 04:21:54 -1.58 -1.23 -509.151665 37 1 +2.4530 iter: 4 04:22:55 -2.39 -2.45 -509.143682 3 1 +3.3719 iter: 5 04:23:55 -2.85 -2.69 -509.220076 3 1 +3.2047 iter: 6 04:24:56 -3.31 -2.61 -509.144063 3 1 +3.2361 iter: 7 04:25:56 -3.54 -2.92 -509.106340 3 1 +3.2421 iter: 8 04:26:57 -4.16 -3.15 -509.135768 3 1 +3.2683 iter: 9 04:27:57 -4.36 -3.03 -509.107951 3 1 +3.2461 iter: 10 04:28:58 -4.86 -3.38 -509.112700 3 1 +3.2631 iter: 11 04:29:59 -5.27 -3.52 -509.116020 2 1 +3.2595 iter: 12 04:30:59 -5.38 -3.38 -509.111323 2 1 +3.2824 iter: 13 04:32:00 -5.29 -3.61 -509.108932 3 1 +3.2661 iter: 14 04:33:01 -5.52 -3.89 -509.110648 2 1 +3.2683 iter: 15 04:34:01 -5.64 -3.98 -509.110468 2 1 +3.2665 iter: 16 04:35:02 -6.13 -4.09 -509.109021 2 1 +3.2643 iter: 17 04:36:03 -6.32 -3.92 -509.110289 2 1 +3.2638 iter: 18 04:37:03 -6.67 -4.18 -509.110065 2 1 +3.2683 iter: 19 04:38:04 -6.80 -4.13 -509.110270 2 1 +3.2660 iter: 20 04:39:05 -6.83 -4.33 -509.109947 2 1 +3.2667 iter: 21 04:40:06 -7.02 -4.19 -509.110423 2 1 +3.2686 iter: 22 04:41:06 -7.13 -4.33 -509.110802 2 1 +3.2687 iter: 23 04:42:06 -7.53 -4.64 -509.110775 2 1 +3.2689 Converged after 23 iterations. Dipole moment: (-73.751669, -43.326290, -0.170317) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.264634) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000165) 1 O ( 0.000000, 0.000000, 0.025729) 2 O ( 0.000000, 0.000000, -0.008786) 3 O ( 0.000000, 0.000000, -0.008771) 4 O ( 0.000000, 0.000000, -0.006241) 5 O ( 0.000000, 0.000000, -0.000681) 6 O ( 0.000000, 0.000000, -0.001339) 7 O ( 0.000000, 0.000000, -0.001315) 8 O ( 0.000000, 0.000000, -0.015294) 9 O ( 0.000000, 0.000000, 0.074455) 10 O ( 0.000000, 0.000000, 0.003121) 11 O ( 0.000000, 0.000000, 0.002618) 12 O ( 0.000000, 0.000000, -0.136171) 13 O ( 0.000000, 0.000000, 0.025942) 14 O ( 0.000000, 0.000000, 0.000160) 15 O ( 0.000000, 0.000000, 0.025725) 16 O ( 0.000000, 0.000000, -0.008789) 17 O ( 0.000000, 0.000000, -0.008774) 18 O ( 0.000000, 0.000000, -0.006220) 19 O ( 0.000000, 0.000000, -0.000669) 20 O ( 0.000000, 0.000000, -0.001362) 21 O ( 0.000000, 0.000000, -0.001371) 22 O ( 0.000000, 0.000000, -0.015324) 23 O ( 0.000000, 0.000000, 0.074340) 24 O ( 0.000000, 0.000000, 0.003252) 25 O ( 0.000000, 0.000000, 0.002695) 26 O ( 0.000000, 0.000000, -0.136365) 27 O ( 0.000000, 0.000000, 0.028611) 28 O ( 0.000000, 0.000000, 0.030258) 29 O ( 0.000000, 0.000000, 0.000083) 30 O ( 0.000000, 0.000000, 0.025681) 31 O ( 0.000000, 0.000000, -0.008786) 32 O ( 0.000000, 0.000000, -0.008771) 33 O ( 0.000000, 0.000000, -0.006006) 34 O ( 0.000000, 0.000000, -0.000704) 35 O ( 0.000000, 0.000000, -0.001363) 36 O ( 0.000000, 0.000000, -0.001374) 37 O ( 0.000000, 0.000000, -0.015761) 38 O ( 0.000000, 0.000000, 0.074465) 39 O ( 0.000000, 0.000000, 0.003248) 40 O ( 0.000000, 0.000000, 0.002692) 41 O ( 0.000000, 0.000000, -0.136532) 42 O ( 0.000000, 0.000000, 0.028355) 43 O ( 0.000000, 0.000000, 0.030242) 44 O ( 0.000000, 0.000000, 0.140026) 45 O ( 0.000000, 0.000000, 0.140025) 46 O ( 0.000000, 0.000000, 0.139999) 47 Ru ( 0.000000, 0.000000, -0.131135) 48 Ru ( 0.000000, 0.000000, 0.578200) 49 Ru ( 0.000000, 0.000000, -0.092274) 50 Ru ( 0.000000, 0.000000, 0.014564) 51 Ru ( 0.000000, 0.000000, 0.098904) 52 Ru ( 0.000000, 0.000000, 0.004731) 53 Ru ( 0.000000, 0.000000, -0.661616) 54 Ru ( 0.000000, 0.000000, -0.131214) 55 Ru ( 0.000000, 0.000000, 0.577804) 56 Ru ( 0.000000, 0.000000, -0.092300) 57 Ru ( 0.000000, 0.000000, 0.014671) 58 Ru ( 0.000000, 0.000000, 0.099360) 59 Ru ( 0.000000, 0.000000, 0.003961) 60 Ru ( 0.000000, 0.000000, -0.667467) 61 Ru ( 0.000000, 0.000000, -0.131177) 62 Ru ( 0.000000, 0.000000, 0.577814) 63 Ru ( 0.000000, 0.000000, -0.092531) 64 Ru ( 0.000000, 0.000000, 0.014744) 65 Ru ( 0.000000, 0.000000, 0.096409) 66 Ru ( 0.000000, 0.000000, 0.004467) 67 Ru ( 0.000000, 0.000000, -0.666808) 68 Ni ( 0.000000, 0.000000, 1.119069) 69 Ni ( 0.000000, 0.000000, 1.114900) 70 O ( 0.000000, 0.000000, 0.029109) 71 Ni ( 0.000000, 0.000000, 1.113903) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.329267 Potential: -533.939435 External: +0.000000 XC: -382.059280 Entropy (-ST): -1.616878 Local: +23.367111 -------------------------- Free energy: -509.919214 Extrapolated: -509.110775 Dipole-layer corrected work functions: 5.647151, 6.163878 eV Spin contamination: 3.728486 electrons Fermi level: -5.90551 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06822 0.27859 -5.87798 0.14386 0 335 -6.02793 0.25760 -5.85414 0.12477 0 336 -6.00035 0.24026 -5.83354 0.10915 0 337 -5.95162 0.20442 -5.76978 0.06823 1 334 -6.04643 0.26788 -5.88247 0.14755 1 335 -6.04181 0.26542 -5.81556 0.09638 1 336 -5.96883 0.21773 -5.80309 0.08807 1 337 -5.92345 0.18157 -5.77839 0.07301 Gap: 0.015 eV Transition (v -> c): (s=1, k=2, n=333, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00063 0.00088 -0.31337 1 O -0.00054 -0.00083 0.37208 2 O -0.47116 0.00001 -0.67161 3 O 0.47153 0.00001 -0.67157 4 O 0.00676 -0.01058 0.04155 5 O -0.00729 0.00681 0.49970 6 O -0.02337 0.00035 -0.07619 7 O 0.02263 0.00039 -0.07867 8 O 0.00147 0.00790 0.04484 9 O -0.01118 0.01974 0.09491 10 O 0.02401 0.00146 -0.00416 11 O -0.01137 -0.00022 -0.00235 12 O -0.02182 0.06509 -0.03023 13 O -0.06956 0.01198 0.00357 14 O -0.00067 -0.00025 -0.31340 15 O -0.00057 0.00067 0.37199 16 O -0.47110 0.00005 -0.67143 17 O 0.47146 -0.00002 -0.67154 18 O 0.00643 0.00994 0.03821 19 O -0.00672 -0.00261 0.49980 20 O -0.02574 0.00192 -0.07242 21 O 0.02533 0.00135 -0.07407 22 O 0.00361 -0.01375 0.04844 23 O -0.01145 -0.02198 0.10703 24 O 0.04416 0.01390 -0.02126 25 O -0.03778 0.00613 -0.00427 26 O -0.02329 -0.04286 -0.03040 27 O -0.07096 0.00933 -0.01088 28 O -0.03401 0.02800 0.00495 29 O -0.00065 0.00033 -0.31312 30 O -0.00024 -0.00014 0.37122 31 O -0.47110 -0.00003 -0.67144 32 O 0.47144 0.00004 -0.67157 33 O 0.01043 0.00427 -0.01890 34 O -0.00681 0.00170 0.48537 35 O -0.02575 -0.00179 -0.07218 36 O 0.02534 -0.00126 -0.07382 37 O 0.01527 0.00106 -0.00503 38 O -0.00298 0.00160 0.09075 39 O 0.04205 -0.01247 -0.01880 40 O -0.03775 -0.00301 0.00052 41 O -0.01517 -0.00028 0.03623 42 O -0.07911 0.00272 -0.01287 43 O -0.03590 -0.02119 0.00131 44 O -0.00010 -0.00052 1.52001 45 O -0.00010 0.00049 1.52002 46 O -0.00010 -0.00006 1.51989 47 Ru -0.00067 0.00018 1.64189 48 Ru -0.00007 0.00002 -2.46987 49 Ru 0.00051 0.00516 0.08700 50 Ru 0.00682 -0.00069 -0.29116 51 Ru 0.01554 0.00413 0.02779 52 Ru -0.01669 0.00107 -0.05302 53 Ru -0.05169 -0.01013 0.04465 54 Ru -0.00067 -0.00018 1.64189 55 Ru -0.00011 -0.00039 -2.46801 56 Ru 0.00065 -0.00415 0.08850 57 Ru 0.00543 -0.00515 -0.29532 58 Ru 0.01251 -0.00331 0.02998 59 Ru -0.00140 -0.00546 -0.02100 60 Ru -0.02236 0.01680 -0.06053 61 Ru -0.00058 0.00001 1.64165 62 Ru -0.00011 0.00043 -2.46816 63 Ru 0.00054 0.00021 0.10524 64 Ru 0.00548 0.00423 -0.29532 65 Ru 0.02158 -0.00071 0.10346 66 Ru -0.00190 0.00352 -0.02085 67 Ru -0.01561 -0.03045 -0.05975 68 Ni -0.00730 0.00449 -0.02952 69 Ni 0.01457 -0.04054 -0.04167 70 O -0.01949 0.01254 0.00001 71 Ni 0.01744 0.00763 -0.03366 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.198228 0.001000 20.142969 ( 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 0.028374 0.001198 23.403348 ( 0.0000, 0.0000, 0.0000) 9 O 3.201926 -0.000110 22.593455 ( 0.0000, 0.0000, 0.0000) 10 O 1.239486 1.554922 21.412739 ( 0.0000, 0.0000, 0.0000) 11 O 5.160304 1.555077 21.417080 ( 0.0000, 0.0000, 0.0000) 12 O 0.043050 -0.001894 25.874912 ( 0.0000, 0.0000, 0.0000) 13 O 4.487183 1.554769 24.742492 ( 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 3.198253 3.108239 20.143080 ( 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 0.028221 3.109930 23.403397 ( 0.0000, 0.0000, 0.0000) 23 O 3.201929 3.109573 22.593250 ( 0.0000, 0.0000, 0.0000) 24 O 1.237871 4.663938 21.412430 ( 0.0000, 0.0000, 0.0000) 25 O 5.160464 4.662424 21.415199 ( 0.0000, 0.0000, 0.0000) 26 O 0.043509 3.111290 25.874950 ( 0.0000, 0.0000, 0.0000) 27 O 4.476205 4.659142 24.739308 ( 0.0000, 0.0000, 0.0000) 28 O 1.979623 4.666711 24.734610 ( 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 3.197864 6.217531 20.144809 ( 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 0.016323 6.218643 23.403909 ( 0.0000, 0.0000, 0.0000) 38 O 3.201916 6.217738 22.592200 ( 0.0000, 0.0000, 0.0000) 39 O 1.237890 7.772144 21.412295 ( 0.0000, 0.0000, 0.0000) 40 O 5.160447 7.773605 21.414926 ( 0.0000, 0.0000, 0.0000) 41 O 0.022938 6.218273 25.872466 ( 0.0000, 0.0000, 0.0000) 42 O 4.476086 7.777439 24.739070 ( 0.0000, 0.0000, 0.0000) 43 O 1.979796 7.770128 24.734880 ( 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 0.002960 0.000772 21.437662 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200074 1.554634 21.417208 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.038820 1.555266 24.753415 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003050 3.109056 21.437660 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199027 4.663195 21.415794 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.029871 4.663522 24.756336 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001414 6.217989 21.435911 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199016 7.772306 21.415788 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029703 7.773500 24.756191 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.225853 6.218104 24.568272 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.230333 3.110103 24.570222 ( 0.0000, 0.0000, 2.8000) 70 O 1.989856 1.555022 24.740557 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.230183 0.000904 24.569942 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:44:26 -3.54 +inf -509.367236 3 1 +3.1859 iter: 2 04:45:27 -2.23 -2.44 -533.311064 3 1 +2.0910 iter: 3 04:46:27 -2.22 -1.44 -508.856263 3 1 +3.1969 iter: 4 04:47:28 -2.82 -2.78 -509.137480 3 1 +3.2928 iter: 5 04:48:29 -3.27 -2.80 -509.109468 3 1 +3.2742 iter: 6 04:49:29 -3.74 -3.35 -509.107063 2 1 +3.2801 iter: 7 04:50:30 -4.22 -3.22 -509.109648 2 1 +3.2861 iter: 8 04:51:30 -4.53 -3.39 -509.112524 2 1 +3.2823 iter: 9 04:52:31 -5.03 -3.91 -509.109040 3 1 +3.2632 iter: 10 04:53:31 -5.55 -3.54 -509.110070 2 1 +3.2759 iter: 11 04:54:32 -5.61 -3.61 -509.112212 2 1 +3.2699 iter: 12 04:55:32 -6.07 -3.98 -509.112486 2 1 +3.2720 iter: 13 04:56:33 -6.20 -4.00 -509.112632 2 1 +3.2725 iter: 14 04:57:34 -6.32 -3.94 -509.111591 2 1 +3.2747 iter: 15 04:58:34 -6.52 -4.54 -509.112196 2 1 +3.2739 iter: 16 04:59:35 -7.00 -4.27 -509.111782 2 1 +3.2735 iter: 17 05:00:35 -7.30 -4.70 -509.111717 2 1 +3.2748 iter: 18 05:01:36 -7.51 -4.74 -509.111625 2 1 +3.2743 Converged after 18 iterations. Dipole moment: (-73.868458, -43.449231, -0.170650) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.272261) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000170) 1 O ( 0.000000, 0.000000, 0.025593) 2 O ( 0.000000, 0.000000, -0.008765) 3 O ( 0.000000, 0.000000, -0.008751) 4 O ( 0.000000, 0.000000, -0.006166) 5 O ( 0.000000, 0.000000, -0.000679) 6 O ( 0.000000, 0.000000, -0.001361) 7 O ( 0.000000, 0.000000, -0.001337) 8 O ( 0.000000, 0.000000, -0.015244) 9 O ( 0.000000, 0.000000, 0.074714) 10 O ( 0.000000, 0.000000, 0.003116) 11 O ( 0.000000, 0.000000, 0.002626) 12 O ( 0.000000, 0.000000, -0.135726) 13 O ( 0.000000, 0.000000, 0.026056) 14 O ( 0.000000, 0.000000, 0.000164) 15 O ( 0.000000, 0.000000, 0.025589) 16 O ( 0.000000, 0.000000, -0.008761) 17 O ( 0.000000, 0.000000, -0.008747) 18 O ( 0.000000, 0.000000, -0.006150) 19 O ( 0.000000, 0.000000, -0.000673) 20 O ( 0.000000, 0.000000, -0.001372) 21 O ( 0.000000, 0.000000, -0.001385) 22 O ( 0.000000, 0.000000, -0.015255) 23 O ( 0.000000, 0.000000, 0.074608) 24 O ( 0.000000, 0.000000, 0.003205) 25 O ( 0.000000, 0.000000, 0.002639) 26 O ( 0.000000, 0.000000, -0.135865) 27 O ( 0.000000, 0.000000, 0.028677) 28 O ( 0.000000, 0.000000, 0.030195) 29 O ( 0.000000, 0.000000, 0.000106) 30 O ( 0.000000, 0.000000, 0.025549) 31 O ( 0.000000, 0.000000, -0.008759) 32 O ( 0.000000, 0.000000, -0.008744) 33 O ( 0.000000, 0.000000, -0.005956) 34 O ( 0.000000, 0.000000, -0.000712) 35 O ( 0.000000, 0.000000, -0.001373) 36 O ( 0.000000, 0.000000, -0.001387) 37 O ( 0.000000, 0.000000, -0.015592) 38 O ( 0.000000, 0.000000, 0.074741) 39 O ( 0.000000, 0.000000, 0.003206) 40 O ( 0.000000, 0.000000, 0.002639) 41 O ( 0.000000, 0.000000, -0.136077) 42 O ( 0.000000, 0.000000, 0.028473) 43 O ( 0.000000, 0.000000, 0.030155) 44 O ( 0.000000, 0.000000, 0.139588) 45 O ( 0.000000, 0.000000, 0.139585) 46 O ( 0.000000, 0.000000, 0.139529) 47 Ru ( 0.000000, 0.000000, -0.131211) 48 Ru ( 0.000000, 0.000000, 0.577026) 49 Ru ( 0.000000, 0.000000, -0.092458) 50 Ru ( 0.000000, 0.000000, 0.014540) 51 Ru ( 0.000000, 0.000000, 0.098767) 52 Ru ( 0.000000, 0.000000, 0.005237) 53 Ru ( 0.000000, 0.000000, -0.661481) 54 Ru ( 0.000000, 0.000000, -0.131268) 55 Ru ( 0.000000, 0.000000, 0.576341) 56 Ru ( 0.000000, 0.000000, -0.092444) 57 Ru ( 0.000000, 0.000000, 0.014959) 58 Ru ( 0.000000, 0.000000, 0.098989) 59 Ru ( 0.000000, 0.000000, 0.004666) 60 Ru ( 0.000000, 0.000000, -0.664747) 61 Ru ( 0.000000, 0.000000, -0.131130) 62 Ru ( 0.000000, 0.000000, 0.576397) 63 Ru ( 0.000000, 0.000000, -0.092657) 64 Ru ( 0.000000, 0.000000, 0.015003) 65 Ru ( 0.000000, 0.000000, 0.094985) 66 Ru ( 0.000000, 0.000000, 0.005271) 67 Ru ( 0.000000, 0.000000, -0.664676) 68 Ni ( 0.000000, 0.000000, 1.120473) 69 Ni ( 0.000000, 0.000000, 1.115980) 70 O ( 0.000000, 0.000000, 0.029236) 71 Ni ( 0.000000, 0.000000, 1.115060) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.509107 Potential: -534.097424 External: +0.000000 XC: -382.080499 Entropy (-ST): -1.617500 Local: +23.365941 -------------------------- Free energy: -509.920376 Extrapolated: -509.111625 Dipole-layer corrected work functions: 5.647252, 6.164990 eV Spin contamination: 3.721279 electrons Fermi level: -5.90612 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06828 0.27834 -5.87879 0.14403 0 335 -6.03156 0.25935 -5.85460 0.12466 0 336 -6.00302 0.24164 -5.83282 0.10818 0 337 -5.95163 0.20395 -5.77064 0.06836 1 334 -6.04663 0.26766 -5.88371 0.14807 1 335 -6.04255 0.26549 -5.81688 0.09687 1 336 -5.97072 0.21870 -5.80354 0.08796 1 337 -5.92382 0.18138 -5.77924 0.07315 Gap: 0.014 eV Transition (v -> c): (s=1, k=2, n=333, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00056 0.00060 -0.31764 1 O -0.00063 -0.00064 0.36879 2 O -0.47279 0.00000 -0.66933 3 O 0.47314 0.00000 -0.66929 4 O 0.00482 -0.00607 0.02474 5 O -0.00762 0.00572 0.49086 6 O -0.02458 0.00027 -0.07501 7 O 0.02393 0.00030 -0.07704 8 O -0.00694 0.00801 0.03645 9 O -0.00590 0.01134 0.04250 10 O 0.01168 0.00128 0.00301 11 O -0.00510 0.00030 0.00194 12 O -0.02848 0.03646 0.00219 13 O -0.03932 0.00583 0.00925 14 O -0.00059 -0.00001 -0.31767 15 O -0.00066 0.00047 0.36875 16 O -0.47268 0.00003 -0.66919 17 O 0.47303 -0.00006 -0.66931 18 O 0.00445 0.00627 0.02302 19 O -0.00722 -0.00177 0.49110 20 O -0.02617 0.00095 -0.07266 21 O 0.02586 0.00076 -0.07379 22 O -0.00546 -0.00998 0.03826 23 O -0.00630 -0.01150 0.04743 24 O 0.02374 0.00642 -0.00441 25 O -0.01752 0.00386 0.00316 26 O -0.02985 -0.02522 0.00104 27 O -0.04689 0.01041 -0.00767 28 O -0.03362 0.00992 0.00155 29 O -0.00048 0.00032 -0.31766 30 O -0.00045 -0.00012 0.36851 31 O -0.47270 -0.00001 -0.66920 32 O 0.47303 0.00008 -0.66932 33 O 0.00811 0.00246 -0.00647 34 O -0.00759 0.00172 0.48273 35 O -0.02618 -0.00071 -0.07252 36 O 0.02585 -0.00055 -0.07367 37 O 0.01525 -0.00023 0.01499 38 O -0.00290 0.00107 0.03923 39 O 0.02244 -0.00521 -0.00311 40 O -0.01725 -0.00161 0.00587 41 O -0.02018 -0.00017 0.03966 42 O -0.04919 -0.00535 -0.00927 43 O -0.03652 -0.00575 -0.00060 44 O -0.00012 -0.00025 1.52379 45 O -0.00012 0.00018 1.52381 46 O -0.00012 -0.00005 1.52377 47 Ru -0.00068 0.00010 1.64311 48 Ru -0.00006 0.00001 -2.46782 49 Ru 0.00096 0.00404 0.09353 50 Ru 0.00668 -0.00056 -0.29329 51 Ru 0.00838 -0.00109 0.02626 52 Ru -0.00470 0.00094 -0.00449 53 Ru -0.04304 -0.00333 0.01080 54 Ru -0.00068 -0.00010 1.64311 55 Ru -0.00007 -0.00019 -2.46640 56 Ru 0.00105 -0.00299 0.09425 57 Ru 0.00531 -0.00331 -0.29562 58 Ru 0.00626 0.00221 0.02809 59 Ru 0.00174 -0.00188 0.01499 60 Ru -0.02579 0.00577 -0.04037 61 Ru -0.00062 0.00001 1.64295 62 Ru -0.00007 0.00024 -2.46651 63 Ru 0.00088 0.00022 0.10090 64 Ru 0.00534 0.00240 -0.29559 65 Ru 0.01068 -0.00006 0.06110 66 Ru 0.00160 0.00078 0.01444 67 Ru -0.02367 -0.01475 -0.03766 68 Ni -0.01273 0.00248 -0.01951 69 Ni -0.00535 -0.02025 -0.02567 70 O -0.02232 0.00421 0.00470 71 Ni -0.00446 0.00468 -0.02147 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ni Ru O O O O Ni Ru O O ORu O O Ru Ni O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.198305 0.000811 20.144129 ( 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 0.028039 0.001464 23.404389 ( 0.0000, 0.0000, 0.0000) 9 O 3.201605 0.000186 22.595742 ( 0.0000, 0.0000, 0.0000) 10 O 1.240232 1.554952 21.413081 ( 0.0000, 0.0000, 0.0000) 11 O 5.160088 1.555107 21.417616 ( 0.0000, 0.0000, 0.0000) 12 O 0.041954 -0.001301 25.875574 ( 0.0000, 0.0000, 0.0000) 13 O 4.486311 1.555067 24.742465 ( 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 3.198313 3.108425 20.144209 ( 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 0.027798 3.109662 23.404472 ( 0.0000, 0.0000, 0.0000) 23 O 3.201630 3.109279 22.595677 ( 0.0000, 0.0000, 0.0000) 24 O 1.238809 4.664032 21.412810 ( 0.0000, 0.0000, 0.0000) 25 O 5.159989 4.662341 21.415717 ( 0.0000, 0.0000, 0.0000) 26 O 0.042349 3.110824 25.875465 ( 0.0000, 0.0000, 0.0000) 27 O 4.474971 4.659504 24.738364 ( 0.0000, 0.0000, 0.0000) 28 O 1.977891 4.667018 24.734154 ( 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 3.198138 6.217584 20.145350 ( 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 0.017047 6.218650 23.404812 ( 0.0000, 0.0000, 0.0000) 38 O 3.201572 6.217757 22.594582 ( 0.0000, 0.0000, 0.0000) 39 O 1.238790 7.772131 21.412704 ( 0.0000, 0.0000, 0.0000) 40 O 5.159997 7.773754 21.415487 ( 0.0000, 0.0000, 0.0000) 41 O 0.022185 6.218167 25.873876 ( 0.0000, 0.0000, 0.0000) 42 O 4.474781 7.777132 24.738039 ( 0.0000, 0.0000, 0.0000) 43 O 1.977920 7.770009 24.734368 ( 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 0.003383 0.000808 21.438400 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200023 1.554678 21.416702 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.037068 1.555056 24.754815 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003413 3.109071 21.438442 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199115 4.663226 21.416146 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.028568 4.663695 24.756282 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001904 6.217992 21.438151 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199082 7.772246 21.416141 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028485 7.773042 24.756252 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.225440 6.218147 24.568061 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.229572 3.109584 24.569433 ( 0.0000, 0.0000, 2.8000) 70 O 1.988717 1.555179 24.740524 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.229405 0.000916 24.569253 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:03:57 -3.54 +inf -509.400347 3 1 +3.1326 iter: 2 05:04:58 -2.17 -2.41 -536.496889 3 1 +1.8188 iter: 3 05:05:58 -2.17 -1.42 -508.827922 3 1 +3.1704 iter: 4 05:06:59 -2.77 -2.84 -509.128318 3 1 +3.2925 iter: 5 05:07:59 -3.23 -2.83 -509.109044 3 1 +3.2752 iter: 6 05:09:00 -3.72 -3.37 -509.108366 2 1 +3.2858 iter: 7 05:10:01 -4.19 -3.19 -509.110440 2 1 +3.2899 iter: 8 05:11:01 -4.46 -3.33 -509.114654 2 1 +3.2905 iter: 9 05:12:02 -5.02 -3.86 -509.110078 2 1 +3.2721 iter: 10 05:13:03 -5.51 -3.60 -509.111207 2 1 +3.2857 iter: 11 05:14:03 -5.68 -3.69 -509.112656 2 1 +3.2808 iter: 12 05:15:04 -6.14 -4.08 -509.113177 2 1 +3.2829 iter: 13 05:16:05 -6.35 -4.08 -509.112946 2 1 +3.2825 iter: 14 05:17:05 -6.29 -4.12 -509.112459 2 1 +3.2856 iter: 15 05:18:06 -6.46 -4.56 -509.113001 2 1 +3.2849 iter: 16 05:19:06 -7.02 -4.37 -509.112667 2 1 +3.2848 iter: 17 05:20:07 -7.37 -4.74 -509.112647 2 1 +3.2858 iter: 18 05:21:07 -7.53 -4.74 -509.112593 2 1 +3.2853 Converged after 18 iterations. Dipole moment: (-73.616135, -43.534215, -0.170872) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.281783) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000166) 1 O ( 0.000000, 0.000000, 0.025548) 2 O ( 0.000000, 0.000000, -0.008738) 3 O ( 0.000000, 0.000000, -0.008724) 4 O ( 0.000000, 0.000000, -0.006086) 5 O ( 0.000000, 0.000000, -0.000697) 6 O ( 0.000000, 0.000000, -0.001379) 7 O ( 0.000000, 0.000000, -0.001358) 8 O ( 0.000000, 0.000000, -0.015186) 9 O ( 0.000000, 0.000000, 0.075111) 10 O ( 0.000000, 0.000000, 0.003107) 11 O ( 0.000000, 0.000000, 0.002653) 12 O ( 0.000000, 0.000000, -0.135512) 13 O ( 0.000000, 0.000000, 0.026395) 14 O ( 0.000000, 0.000000, 0.000161) 15 O ( 0.000000, 0.000000, 0.025545) 16 O ( 0.000000, 0.000000, -0.008729) 17 O ( 0.000000, 0.000000, -0.008715) 18 O ( 0.000000, 0.000000, -0.006079) 19 O ( 0.000000, 0.000000, -0.000696) 20 O ( 0.000000, 0.000000, -0.001377) 21 O ( 0.000000, 0.000000, -0.001393) 22 O ( 0.000000, 0.000000, -0.015167) 23 O ( 0.000000, 0.000000, 0.075053) 24 O ( 0.000000, 0.000000, 0.003183) 25 O ( 0.000000, 0.000000, 0.002626) 26 O ( 0.000000, 0.000000, -0.135618) 27 O ( 0.000000, 0.000000, 0.028907) 28 O ( 0.000000, 0.000000, 0.030056) 29 O ( 0.000000, 0.000000, 0.000126) 30 O ( 0.000000, 0.000000, 0.025512) 31 O ( 0.000000, 0.000000, -0.008727) 32 O ( 0.000000, 0.000000, -0.008714) 33 O ( 0.000000, 0.000000, -0.005942) 34 O ( 0.000000, 0.000000, -0.000728) 35 O ( 0.000000, 0.000000, -0.001377) 36 O ( 0.000000, 0.000000, -0.001395) 37 O ( 0.000000, 0.000000, -0.015289) 38 O ( 0.000000, 0.000000, 0.075159) 39 O ( 0.000000, 0.000000, 0.003187) 40 O ( 0.000000, 0.000000, 0.002625) 41 O ( 0.000000, 0.000000, -0.135804) 42 O ( 0.000000, 0.000000, 0.028812) 43 O ( 0.000000, 0.000000, 0.030003) 44 O ( 0.000000, 0.000000, 0.139199) 45 O ( 0.000000, 0.000000, 0.139195) 46 O ( 0.000000, 0.000000, 0.139136) 47 Ru ( 0.000000, 0.000000, -0.130845) 48 Ru ( 0.000000, 0.000000, 0.575508) 49 Ru ( 0.000000, 0.000000, -0.092422) 50 Ru ( 0.000000, 0.000000, 0.014489) 51 Ru ( 0.000000, 0.000000, 0.098504) 52 Ru ( 0.000000, 0.000000, 0.005944) 53 Ru ( 0.000000, 0.000000, -0.661706) 54 Ru ( 0.000000, 0.000000, -0.130883) 55 Ru ( 0.000000, 0.000000, 0.574828) 56 Ru ( 0.000000, 0.000000, -0.092385) 57 Ru ( 0.000000, 0.000000, 0.014983) 58 Ru ( 0.000000, 0.000000, 0.098559) 59 Ru ( 0.000000, 0.000000, 0.005773) 60 Ru ( 0.000000, 0.000000, -0.662991) 61 Ru ( 0.000000, 0.000000, -0.130667) 62 Ru ( 0.000000, 0.000000, 0.574895) 63 Ru ( 0.000000, 0.000000, -0.092577) 64 Ru ( 0.000000, 0.000000, 0.014997) 65 Ru ( 0.000000, 0.000000, 0.095195) 66 Ru ( 0.000000, 0.000000, 0.006232) 67 Ru ( 0.000000, 0.000000, -0.663293) 68 Ni ( 0.000000, 0.000000, 1.120415) 69 Ni ( 0.000000, 0.000000, 1.117121) 70 O ( 0.000000, 0.000000, 0.029742) 71 Ni ( 0.000000, 0.000000, 1.116341) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +384.203140 Potential: -533.853674 External: +0.000000 XC: -382.027090 Entropy (-ST): -1.617956 Local: +23.374010 -------------------------- Free energy: -509.921571 Extrapolated: -509.112593 Dipole-layer corrected work functions: 5.647163, 6.165574 eV Spin contamination: 3.713644 electrons Fermi level: -5.90637 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06818 0.27818 -5.87948 0.14439 0 335 -6.03182 0.25936 -5.85477 0.12460 0 336 -6.00587 0.24336 -5.83143 0.10699 0 337 -5.95198 0.20403 -5.77141 0.06865 1 334 -6.04655 0.26749 -5.88371 0.14786 1 335 -6.04275 0.26546 -5.81649 0.09643 1 336 -5.97182 0.21934 -5.80346 0.08776 1 337 -5.92422 0.18150 -5.77992 0.07340 Gap: 0.013 eV Transition (v -> c): (s=1, k=2, n=333, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00045 0.00045 -0.31819 1 O -0.00064 -0.00051 0.36954 2 O -0.47246 0.00000 -0.66903 3 O 0.47277 0.00001 -0.66899 4 O 0.00480 -0.00449 0.01227 5 O -0.00630 0.00562 0.49739 6 O -0.02534 0.00024 -0.07313 7 O 0.02472 0.00026 -0.07477 8 O -0.01308 0.00595 0.02320 9 O -0.00001 0.00783 0.00401 10 O -0.00160 0.00162 0.00670 11 O 0.00477 0.00043 0.00270 12 O -0.03635 0.02248 0.00519 13 O -0.04236 0.00042 0.00996 14 O -0.00047 0.00013 -0.31822 15 O -0.00065 0.00032 0.36954 16 O -0.47238 0.00000 -0.66888 17 O 0.47266 -0.00010 -0.66898 18 O 0.00458 0.00539 0.01101 19 O -0.00598 -0.00142 0.49773 20 O -0.02646 0.00051 -0.07183 21 O 0.02619 0.00053 -0.07238 22 O -0.01081 -0.00801 0.02341 23 O -0.00057 -0.00691 0.00661 24 O 0.00744 0.00507 0.00512 25 O -0.00237 0.00544 0.01078 26 O -0.03656 -0.01395 0.00462 27 O -0.04582 0.00750 -0.00125 28 O -0.03143 0.00535 0.00970 29 O -0.00035 0.00034 -0.31807 30 O -0.00056 -0.00011 0.36949 31 O -0.47240 0.00001 -0.66888 32 O 0.47267 0.00011 -0.66899 33 O 0.00683 0.00182 -0.00549 34 O -0.00663 0.00172 0.49548 35 O -0.02648 -0.00021 -0.07178 36 O 0.02620 -0.00024 -0.07229 37 O 0.00814 -0.00018 0.01600 38 O 0.00263 0.00112 0.00229 39 O 0.00689 -0.00396 0.00578 40 O -0.00223 -0.00337 0.01294 41 O -0.02351 0.00088 0.02301 42 O -0.04588 -0.00441 -0.00119 43 O -0.03384 -0.00476 0.00812 44 O -0.00013 -0.00014 1.52306 45 O -0.00012 0.00007 1.52309 46 O -0.00012 -0.00005 1.52314 47 Ru -0.00064 0.00005 1.64346 48 Ru -0.00001 0.00000 -2.46538 49 Ru 0.00106 0.00279 0.10122 50 Ru 0.00587 -0.00048 -0.28892 51 Ru 0.00190 -0.00036 0.01878 52 Ru 0.00109 0.00004 0.03865 53 Ru -0.02509 0.00193 0.00388 54 Ru -0.00064 -0.00006 1.64346 55 Ru 0.00001 -0.00011 -2.46446 56 Ru 0.00108 -0.00170 0.10162 57 Ru 0.00456 -0.00067 -0.28890 58 Ru 0.00158 0.00177 0.01988 59 Ru 0.00561 -0.00315 0.03853 60 Ru -0.01621 -0.00249 -0.02132 61 Ru -0.00057 0.00001 1.64328 62 Ru 0.00001 0.00016 -2.46453 63 Ru 0.00132 0.00032 0.10718 64 Ru 0.00454 -0.00035 -0.28894 65 Ru 0.00372 0.00086 0.02121 66 Ru 0.00612 0.00358 0.03765 67 Ru -0.01674 -0.00312 -0.02049 68 Ni -0.02905 0.00211 -0.01048 69 Ni -0.01530 -0.00976 -0.01046 70 O -0.02516 0.00037 0.00635 71 Ni -0.01398 0.00659 -0.00809 Writing to Ni-BDF246-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.116 5.115 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 270.389 270.389 0.9% | Hamiltonian: 12.183 0.011 0.0% | Atomic: 0.009 0.009 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.011 0.011 0.0% | Communicate: 6.175 6.175 0.0% | Hartree integrate/restrict: 0.098 0.098 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.805 1.086 0.0% | Communicate bwd 0: 0.335 0.335 0.0% | Communicate bwd 1: 0.326 0.326 0.0% | Communicate fwd 0: 0.317 0.317 0.0% | Communicate fwd 1: 0.342 0.342 0.0% | fft: 0.188 0.188 0.0% | fft2: 0.211 0.211 0.0% | XC 3D grid: 3.061 3.061 0.0% | vbar: 0.013 0.013 0.0% | LCAO initialization: 50.477 4.376 0.0% | LCAO eigensolver: 22.840 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.499 8.499 0.0% | Orbital Layouts: 14.253 14.253 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.063 0.063 0.0% | LCAO to grid: 19.631 19.631 0.1% | Set positions (LCAO WFS): 3.630 2.952 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.375 0.375 0.0% | mktci: 0.297 0.297 0.0% | Redistribute: 0.023 0.023 0.0% | SCF-cycle: 30402.817 346.277 1.1% | Davidson: 29547.896 4794.908 15.1% |-----| Apply hamiltonian: 634.079 634.079 2.0% || Subspace diag: 4520.807 0.307 0.0% | calc_h_matrix: 1663.696 1150.350 3.6% || Apply hamiltonian: 513.346 513.346 1.6% || diagonalize: 249.709 249.709 0.8% | rotate_psi: 2607.095 2607.095 8.2% |--| calc. matrices: 11844.833 8368.840 26.3% |----------| Apply hamiltonian: 3475.992 3475.992 10.9% |---| diagonalize: 2508.804 2508.804 7.9% |--| rotate_psi: 5244.465 5244.465 16.5% |------| Density: 69.550 0.018 0.0% | Atomic density matrices: 10.271 10.271 0.0% | Mix: 3.234 3.234 0.0% | Multipole moments: 0.484 0.484 0.0% | Pseudo density: 55.543 55.525 0.2% | Symmetrize density: 0.019 0.019 0.0% | Hamiltonian: 320.894 0.312 0.0% | Atomic: 0.262 0.257 0.0% | XC Correction: 0.004 0.004 0.0% | Calculate atomic Hamiltonians: 0.296 0.296 0.0% | Communicate: 161.063 161.063 0.5% | Hartree integrate/restrict: 2.653 2.653 0.0% | Poisson: 74.126 28.791 0.1% | Communicate bwd 0: 8.909 8.909 0.0% | Communicate bwd 1: 8.728 8.728 0.0% | Communicate fwd 0: 7.905 7.905 0.0% | Communicate fwd 1: 8.826 8.826 0.0% | fft: 5.124 5.124 0.0% | fft2: 5.842 5.842 0.0% | XC 3D grid: 81.819 81.819 0.3% | vbar: 0.364 0.364 0.0% | Orthonormalize: 118.201 0.017 0.0% | calc_s_matrix: 20.518 20.518 0.1% | inverse-cholesky: 50.543 50.543 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 47.119 47.119 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1031.739 1031.739 3.2% || ------------------------------------------------------------------- Total: 31772.745 100.0% Memory usage: 510.84 MiB Date: Tue Jun 14 05:21:24 2022