___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node504.cluster Date: Fri Jun 10 11:52:46 2022 Arch: x86_64 Pid: 26501 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: -2896463.368244 Spin-polarized calculation. Magnetic moment: 5.600000 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: 79.51 MiB Calculator: 232.73 MiB Density: 6.64 MiB Arrays: 2.10 MiB Localized functions: 3.96 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: 224.27 MiB Arrays psit_nG: 146.95 MiB Eigensolver: 76.24 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1342 Number of bands in calculation: 418 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 418 bands from LCAO basis set O ONi O O Ru Ni O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197344 0.002884 20.164267 ( 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 -0.001722 0.014676 23.358093 ( 0.0000, 0.0000, 0.0000) 9 O 3.196384 0.005344 22.722111 ( 0.0000, 0.0000, 0.0000) 10 O 1.243712 1.550915 21.416875 ( 0.0000, 0.0000, 0.0000) 11 O 5.150268 1.551149 21.416779 ( 0.0000, 0.0000, 0.0000) 12 O -0.006660 0.072185 25.810662 ( 0.0000, 0.0000, 0.0000) 13 O 4.406521 1.553516 24.660230 ( 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 3.196877 3.102583 20.166013 ( 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 -0.001746 3.087174 23.355892 ( 0.0000, 0.0000, 0.0000) 23 O 3.194607 3.099727 22.717406 ( 0.0000, 0.0000, 0.0000) 24 O 1.245781 4.650686 21.409232 ( 0.0000, 0.0000, 0.0000) 25 O 5.146879 4.649916 21.408521 ( 0.0000, 0.0000, 0.0000) 26 O 4.409317 4.695498 24.571082 ( 0.0000, 0.0000, 0.0000) 27 O 1.977059 4.694353 24.568590 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196954 6.216629 20.178554 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003717 6.214926 23.299878 ( 0.0000, 0.0000, 0.0000) 37 O 3.195841 6.216387 22.633282 ( 0.0000, 0.0000, 0.0000) 38 O 1.245909 7.781593 21.410656 ( 0.0000, 0.0000, 0.0000) 39 O 5.147206 7.782187 21.409831 ( 0.0000, 0.0000, 0.0000) 40 O -0.003805 6.214376 25.709118 ( 0.0000, 0.0000, 0.0000) 41 O 4.409553 7.732599 24.577660 ( 0.0000, 0.0000, 0.0000) 42 O 1.978765 7.735330 24.574879 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000846 -0.004224 21.439639 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196988 1.551550 21.458774 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194183 -0.040978 24.854392 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003532 1.552595 24.740909 ( 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 -0.000920 3.109080 21.438455 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196243 4.655461 21.446016 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193349 3.143284 24.852528 ( 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 -0.001265 6.215803 21.447105 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196644 7.777537 21.447206 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193269 6.213446 24.933443 ( 0.0000, 0.0000, 0.0000) 68 O 3.181168 6.200927 26.608253 ( 0.0000, 0.0000, 0.0000) 69 O 3.190140 3.156054 26.543186 ( 0.0000, 0.0000, 0.0000) 70 O 3.199164 -0.043483 26.545231 ( 0.0000, 0.0000, 0.0000) 71 O 1.982337 1.552067 24.662754 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003656 7.731216 24.575308 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003848 4.697269 24.573657 ( 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 11:54:48 +0.44 +inf -650.679623 3 1 +0.1114 iter: 2 11:55:48 +0.23 -1.09 -1055.547685 35 1 +0.0218 iter: 3 11:56:47 -0.13 -0.86 -642.741653 35 1 +0.4601 iter: 4 11:57:47 -0.85 -1.09 -558.523425 37 1 +1.1841 iter: 5 11:58:46 -0.62 -1.27 -602.774615 35 1 +2.7005 iter: 6 11:59:46 -0.73 -1.19 -573.105640 3 1 +0.1271 iter: 7 12:00:45 -1.32 -1.25 -535.800091 36 1 +0.5928 iter: 8 12:01:44 -1.29 -1.42 -530.895349 38 1 +1.7047 iter: 9 12:02:43 -1.49 -1.43 -533.242340 35 1 +1.9253 iter: 10 12:03:43 -1.97 -1.42 -530.920542 4 1 +2.5850 iter: 11 12:04:43 -1.80 -1.45 -526.354410 4 1 +1.1084 iter: 12 12:05:43 -1.89 -1.51 -522.270831 3 1 +2.0053 iter: 13 12:06:42 -2.32 -1.57 -520.982466 4 1 +2.2594 iter: 14 12:07:42 -2.36 -1.60 -523.533848 3 1 +2.1443 iter: 15 12:08:41 -2.24 -1.56 -522.587292 3 1 +2.1923 iter: 16 12:09:41 -2.32 -1.62 -523.044549 3 1 +2.2957 iter: 17 12:10:41 -2.70 -1.67 -522.322690 4 1 +2.3046 iter: 18 12:11:41 -1.88 -1.70 -539.183299 3 1 +1.3337 iter: 19 12:12:41 -1.93 -1.42 -521.811822 4 1 +1.4943 iter: 20 12:13:40 -2.35 -2.03 -521.214964 4 1 +2.0795 iter: 21 12:14:40 -2.37 -2.00 -521.796974 4 1 +2.0475 iter: 22 12:15:40 -2.38 -2.01 -522.070899 3 1 +1.8873 iter: 23 12:16:40 -2.78 -1.93 -520.699043 3 1 +1.8329 iter: 24 12:17:40 -2.98 -2.21 -520.659755 3 1 +1.9391 iter: 25 12:18:40 -3.16 -2.36 -521.024420 3 1 +2.0981 iter: 26 12:19:40 -3.38 -2.21 -520.926164 3 1 +2.1903 iter: 27 12:20:39 -3.54 -2.27 -520.685085 3 1 +2.2809 iter: 28 12:21:40 -3.91 -2.38 -520.566622 3 1 +2.3142 iter: 29 12:22:40 -3.78 -2.49 -520.424273 3 1 +2.2763 iter: 30 12:23:40 -3.70 -2.56 -520.715354 3 1 +2.2565 iter: 31 12:24:39 -3.64 -2.41 -520.660965 3 1 +2.2400 iter: 32 12:25:39 -3.70 -2.38 -520.695597 3 1 +2.1813 iter: 33 12:26:40 -3.63 -2.41 -520.405031 3 1 +2.0295 iter: 34 12:27:40 -3.55 -2.72 -520.570233 3 1 +1.8716 iter: 35 12:28:40 -3.75 -2.50 -520.469832 3 1 +1.8464 iter: 36 12:29:40 -4.10 -2.69 -520.432951 3 1 +1.7962 iter: 37 12:30:40 -4.36 -2.85 -520.469819 2 1 +1.7791 iter: 38 12:31:39 -4.40 -2.72 -520.499483 3 1 +1.7928 iter: 39 12:32:39 -4.42 -2.71 -520.435410 3 1 +1.8147 iter: 40 12:33:39 -4.63 -2.89 -520.495931 3 1 +1.8217 iter: 41 12:34:39 -4.73 -2.71 -520.478515 2 1 +1.8012 iter: 42 12:35:39 -4.20 -2.77 -520.439872 3 1 +1.6732 iter: 43 12:36:39 -3.89 -3.03 -520.451059 3 1 +1.6504 iter: 44 12:37:40 -4.51 -3.10 -520.445278 3 1 +1.6540 iter: 45 12:38:39 -4.83 -3.29 -520.440365 2 1 +1.6328 iter: 46 12:39:39 -4.92 -3.08 -520.450119 3 1 +1.6304 iter: 47 12:40:39 -5.17 -3.24 -520.445604 2 1 +1.6263 iter: 48 12:41:40 -5.13 -3.42 -520.453018 2 1 +1.6170 iter: 49 12:42:40 -4.89 -3.35 -520.453672 2 1 +1.5673 iter: 50 12:43:40 -5.01 -3.41 -520.455079 2 1 +1.5256 iter: 51 12:44:39 -5.20 -3.37 -520.455146 2 1 +1.5010 iter: 52 12:45:40 -5.36 -3.35 -520.456847 2 1 +1.4849 iter: 53 12:46:40 -5.49 -3.47 -520.456942 2 1 +1.4792 iter: 54 12:47:40 -5.43 -3.41 -520.456681 2 1 +1.4585 iter: 55 12:48:40 -5.77 -3.35 -520.456557 2 1 +1.4617 iter: 56 12:49:40 -4.87 -3.45 -520.465192 3 1 +1.4743 iter: 57 12:50:40 -4.88 -3.33 -520.465406 3 1 +1.4177 iter: 58 12:51:39 -5.24 -3.30 -520.469911 3 1 +1.4266 iter: 59 12:52:39 -5.09 -3.42 -520.469795 3 1 +1.3807 iter: 60 12:53:39 -4.74 -3.32 -520.471649 3 1 +1.3174 iter: 61 12:54:40 -4.89 -3.40 -520.474914 2 1 +1.2843 iter: 62 12:55:40 -5.15 -3.56 -520.476480 2 1 +1.2703 iter: 63 12:56:40 -5.51 -3.56 -520.479398 2 1 +1.2704 iter: 64 12:57:40 -5.85 -3.69 -520.476701 2 1 +1.2858 iter: 65 12:58:39 -5.46 -3.70 -520.473269 2 1 +1.3149 iter: 66 12:59:39 -5.85 -3.73 -520.475036 2 1 +1.3014 iter: 67 13:00:39 -5.54 -3.78 -520.477136 2 1 +1.2699 iter: 68 13:01:40 -5.57 -3.81 -520.479883 2 1 +1.2603 iter: 69 13:02:40 -5.98 -3.92 -520.477566 2 1 +1.2672 iter: 70 13:03:40 -6.36 -3.77 -520.477990 2 1 +1.2681 iter: 71 13:04:40 -6.34 -3.91 -520.480147 2 1 +1.2592 iter: 72 13:05:39 -6.12 -4.03 -520.477877 2 1 +1.2470 iter: 73 13:06:39 -5.42 -3.76 -520.481443 2 1 +1.1974 iter: 74 13:07:39 -5.49 -3.92 -520.483945 2 1 +1.1865 iter: 75 13:08:40 -5.72 -4.08 -520.483837 2 1 +1.1774 iter: 76 13:09:40 -6.12 -4.18 -520.483922 2 1 +1.1735 iter: 77 13:10:40 -6.47 -4.16 -520.483905 2 1 +1.1711 iter: 78 13:11:40 -6.86 -4.13 -520.483561 2 1 +1.1755 iter: 79 13:12:40 -6.26 -4.10 -520.485063 2 1 +1.1565 iter: 80 13:13:39 -5.47 -4.24 -520.486065 2 1 +1.1151 iter: 81 13:14:40 -5.55 -4.24 -520.486904 2 1 +1.1065 iter: 82 13:15:40 -5.86 -4.32 -520.487215 2 1 +1.1032 iter: 83 13:16:40 -6.24 -4.28 -520.486802 2 1 +1.1129 iter: 84 13:17:40 -6.51 -4.29 -520.488218 2 1 +1.1029 iter: 85 13:18:40 -6.58 -4.13 -520.486356 2 1 +1.1121 iter: 86 13:19:40 -6.45 -4.25 -520.487004 2 1 +1.1040 iter: 87 13:20:40 -6.27 -4.37 -520.487613 2 1 +1.0929 iter: 88 13:21:40 -6.30 -4.70 -520.487685 2 1 +1.0860 iter: 89 13:22:40 -6.44 -4.56 -520.488099 2 1 +1.0790 iter: 90 13:23:39 -6.65 -4.75 -520.488248 2 1 +1.0755 iter: 91 13:24:39 -6.92 -4.93 -520.488371 2 1 +1.0726 iter: 92 13:25:40 -7.25 -4.91 -520.488362 1 1 +1.0709 iter: 93 13:26:40 -7.36 -4.82 -520.488689 2 1 +1.0672 iter: 94 13:27:40 -7.46 -5.01 -520.488638 2 1 +1.0655 Converged after 94 iterations. Dipole moment: (-54.526918, -49.642499, -0.316719) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.073755) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002601) 1 O ( 0.000000, 0.000000, 0.000136) 2 O ( 0.000000, 0.000000, 0.000012) 3 O ( 0.000000, 0.000000, 0.000014) 4 O ( 0.000000, 0.000000, 0.000239) 5 O ( 0.000000, 0.000000, 0.002649) 6 O ( 0.000000, 0.000000, -0.000024) 7 O ( 0.000000, 0.000000, -0.000024) 8 O ( 0.000000, 0.000000, -0.003107) 9 O ( 0.000000, 0.000000, -0.007381) 10 O ( 0.000000, 0.000000, 0.001939) 11 O ( 0.000000, 0.000000, 0.001922) 12 O ( 0.000000, 0.000000, -0.190684) 13 O ( 0.000000, 0.000000, -0.010014) 14 O ( 0.000000, 0.000000, 0.000361) 15 O ( 0.000000, 0.000000, -0.000724) 16 O ( 0.000000, 0.000000, 0.000315) 17 O ( 0.000000, 0.000000, 0.000313) 18 O ( 0.000000, 0.000000, 0.002538) 19 O ( 0.000000, 0.000000, -0.006825) 20 O ( 0.000000, 0.000000, -0.000072) 21 O ( 0.000000, 0.000000, -0.000078) 22 O ( 0.000000, 0.000000, 0.010611) 23 O ( 0.000000, 0.000000, -0.001699) 24 O ( 0.000000, 0.000000, 0.001456) 25 O ( 0.000000, 0.000000, 0.001560) 26 O ( 0.000000, 0.000000, 0.006252) 27 O ( 0.000000, 0.000000, 0.006119) 28 O ( 0.000000, 0.000000, 0.001249) 29 O ( 0.000000, 0.000000, -0.000236) 30 O ( 0.000000, 0.000000, 0.000670) 31 O ( 0.000000, 0.000000, 0.000671) 32 O ( 0.000000, 0.000000, 0.002608) 33 O ( 0.000000, 0.000000, 0.002384) 34 O ( 0.000000, 0.000000, 0.000205) 35 O ( 0.000000, 0.000000, 0.000201) 36 O ( 0.000000, 0.000000, 0.108141) 37 O ( 0.000000, 0.000000, 0.002884) 38 O ( 0.000000, 0.000000, -0.002024) 39 O ( 0.000000, 0.000000, -0.001948) 40 O ( 0.000000, 0.000000, 0.137493) 41 O ( 0.000000, 0.000000, 0.003920) 42 O ( 0.000000, 0.000000, 0.003725) 43 O ( 0.000000, 0.000000, -0.000324) 44 O ( 0.000000, 0.000000, -0.003831) 45 O ( 0.000000, 0.000000, -0.010400) 46 Ru ( 0.000000, 0.000000, 0.009814) 47 Ru ( 0.000000, 0.000000, 0.023602) 48 Ru ( 0.000000, 0.000000, 0.000912) 49 Ru ( 0.000000, 0.000000, -0.006221) 50 Ru ( 0.000000, 0.000000, -0.026921) 51 Ru ( 0.000000, 0.000000, -0.029165) 52 Ru ( 0.000000, 0.000000, 0.115248) 53 Ru ( 0.000000, 0.000000, -0.595071) 54 Ru ( 0.000000, 0.000000, -0.004881) 55 Ru ( 0.000000, 0.000000, -0.042252) 56 Ru ( 0.000000, 0.000000, -0.004172) 57 Ru ( 0.000000, 0.000000, -0.011892) 58 Ru ( 0.000000, 0.000000, 0.079854) 59 Ru ( 0.000000, 0.000000, 0.046925) 60 Ru ( 0.000000, 0.000000, 0.129421) 61 Ru ( 0.000000, 0.000000, 0.015043) 62 Ru ( 0.000000, 0.000000, -0.033391) 63 Ru ( 0.000000, 0.000000, 0.005556) 64 Ru ( 0.000000, 0.000000, 0.006153) 65 Ru ( 0.000000, 0.000000, -0.110210) 66 Ru ( 0.000000, 0.000000, 0.065460) 67 Ru ( 0.000000, 0.000000, 0.070097) 68 O ( 0.000000, 0.000000, 0.034812) 69 O ( 0.000000, 0.000000, 0.053478) 70 O ( 0.000000, 0.000000, 0.070459) 71 O ( 0.000000, 0.000000, -0.010012) 72 Ni ( 0.000000, 0.000000, 0.429807) 73 Ni ( 0.000000, 0.000000, 0.671446) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +384.095858 Potential: -543.811442 External: +0.000000 XC: -383.722382 Entropy (-ST): -1.816564 Local: +23.857610 -------------------------- Free energy: -521.396921 Extrapolated: -520.488638 Dipole-layer corrected work functions: 5.685512, 6.646409 eV Spin contamination: 1.396139 electrons Fermi level: -6.16596 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29876 0.26350 -6.24055 0.22609 0 341 -6.24602 0.23004 -6.16153 0.16298 0 342 -6.22525 0.21468 -6.14759 0.15140 0 343 -6.16885 0.16907 -6.08595 0.10334 1 340 -6.23774 0.22404 -6.21571 0.20729 1 341 -6.19751 0.19274 -6.17849 0.17709 1 342 -6.18394 0.18161 -6.13815 0.14364 1 343 -6.11524 0.12529 -6.06808 0.09104 No gap Forces in eV/Ang: 0 O -0.00009 0.02041 -0.36160 1 O -0.00005 -0.01273 0.46983 2 O -0.46142 -0.00327 -0.66581 3 O 0.46147 -0.00320 -0.66570 4 O -0.00111 0.00322 0.02745 5 O -0.00083 -0.13412 0.49824 6 O -0.01128 0.00628 -0.07360 7 O 0.01113 0.00582 -0.07499 8 O 0.00118 0.02639 0.28505 9 O 0.00004 -0.00770 -0.08927 10 O -0.01033 0.06534 -0.02821 11 O 0.01087 0.06418 -0.02725 12 O -0.01547 0.38864 0.04896 13 O 0.32574 0.29179 0.31359 14 O -0.00005 -0.03640 -0.38561 15 O 0.00042 0.01339 0.44579 16 O -0.45896 -0.00038 -0.66225 17 O 0.45898 -0.00038 -0.66225 18 O -0.00035 -0.00280 0.05202 19 O -0.00115 -0.10959 0.42581 20 O -0.03321 -0.00899 -0.04109 21 O 0.03280 -0.00894 -0.04260 22 O 0.00041 -0.20400 1.62276 23 O 0.00301 0.00570 0.06725 24 O -0.04049 -0.00114 -0.02008 25 O 0.03751 -0.00078 -0.01878 26 O 0.36243 -0.11150 0.21707 27 O -0.35312 -0.10499 0.21346 28 O 0.00008 -0.02687 -0.36912 29 O 0.00053 0.00480 0.48055 30 O -0.45913 0.00279 -0.66291 31 O 0.45915 0.00269 -0.66283 32 O -0.00305 0.02112 0.03593 33 O -0.00222 0.04696 0.44971 34 O -0.03227 -0.00054 -0.03935 35 O 0.03218 -0.00010 -0.04016 36 O 0.00489 0.37823 -0.69166 37 O -0.00024 -0.00828 0.04040 38 O 0.04728 -0.04465 -0.01429 39 O -0.05032 -0.04453 -0.01286 40 O 0.00180 -0.10573 0.03423 41 O 0.02325 0.03452 0.02941 42 O -0.02053 0.03430 0.03051 43 O -0.00001 0.00245 1.41329 44 O 0.00012 0.00001 1.40760 45 O 0.00010 -0.00412 1.40182 46 Ru 0.00003 0.00659 1.65386 47 Ru -0.00024 0.00237 -2.38025 48 Ru -0.00013 0.01570 0.33766 49 Ru 0.00043 0.06597 -0.28691 50 Ru -0.00127 0.63490 0.02753 51 Ru -0.00114 -0.02425 0.00041 52 Ru -0.00085 0.03116 -0.18414 53 Ru 0.00488 -1.91377 -1.83489 54 Ru 0.00004 -0.00232 1.66039 55 Ru -0.00049 0.01221 -2.36002 56 Ru -0.00134 -0.04081 0.34736 57 Ru 0.00035 0.02752 -0.32210 58 Ru -0.00070 -0.00059 -0.25562 59 Ru -0.00081 0.02477 -0.00835 60 Ru -0.00017 -0.12382 -0.63811 61 Ru 0.00003 -0.00528 1.64947 62 Ru -0.00018 -0.01462 -2.36055 63 Ru -0.00135 0.01561 0.36487 64 Ru 0.00017 -0.02057 -0.32948 65 Ru -0.00147 -0.04185 0.19180 66 Ru -0.00094 -0.03740 -0.00056 67 Ru 0.00389 0.10513 -0.14826 68 O 0.00001 -0.02034 0.13403 69 O -0.00705 -0.01049 0.46846 70 O -0.00241 0.00689 0.18946 71 O -0.31895 0.28585 0.31698 72 Ni 0.00221 -0.07534 0.16332 73 Ni 0.00449 0.65112 -0.43120 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197328 0.002930 20.164659 ( 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 -0.001705 0.015053 23.362166 ( 0.0000, 0.0000, 0.0000) 9 O 3.196385 0.005234 22.720836 ( 0.0000, 0.0000, 0.0000) 10 O 1.243564 1.551849 21.416472 ( 0.0000, 0.0000, 0.0000) 11 O 5.150424 1.552066 21.416390 ( 0.0000, 0.0000, 0.0000) 12 O -0.006881 0.077737 25.811361 ( 0.0000, 0.0000, 0.0000) 13 O 4.411175 1.557685 24.664709 ( 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 3.196872 3.102543 20.166756 ( 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 -0.001740 3.084260 23.379074 ( 0.0000, 0.0000, 0.0000) 23 O 3.194650 3.099809 22.718367 ( 0.0000, 0.0000, 0.0000) 24 O 1.245202 4.650669 21.408945 ( 0.0000, 0.0000, 0.0000) 25 O 5.147415 4.649904 21.408253 ( 0.0000, 0.0000, 0.0000) 26 O 4.414495 4.693905 24.574183 ( 0.0000, 0.0000, 0.0000) 27 O 1.972014 4.692853 24.571639 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196910 6.216930 20.179068 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003648 6.220330 23.289998 ( 0.0000, 0.0000, 0.0000) 37 O 3.195837 6.216268 22.633859 ( 0.0000, 0.0000, 0.0000) 38 O 1.246585 7.780955 21.410452 ( 0.0000, 0.0000, 0.0000) 39 O 5.146487 7.781551 21.409648 ( 0.0000, 0.0000, 0.0000) 40 O -0.003779 6.212865 25.709607 ( 0.0000, 0.0000, 0.0000) 41 O 4.409885 7.733092 24.578080 ( 0.0000, 0.0000, 0.0000) 42 O 1.978472 7.735820 24.575315 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000864 0.004846 21.440032 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196971 1.551204 21.458780 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194171 -0.040533 24.851761 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003462 1.525255 24.714696 ( 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 -0.000930 3.109071 21.434803 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196232 4.655815 21.445896 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193346 3.141515 24.843412 ( 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 -0.001286 6.215205 21.449845 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196631 7.777003 21.447198 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193325 6.214948 24.931325 ( 0.0000, 0.0000, 0.0000) 68 O 3.181169 6.200636 26.610168 ( 0.0000, 0.0000, 0.0000) 69 O 3.190039 3.155904 26.549879 ( 0.0000, 0.0000, 0.0000) 70 O 3.199129 -0.043384 26.547938 ( 0.0000, 0.0000, 0.0000) 71 O 1.977780 1.556151 24.667282 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003625 7.730140 24.577641 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003783 4.706571 24.567497 ( 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 13:29:59 -1.99 +inf -520.763525 3 1 +1.2360 iter: 2 13:31:00 -2.77 -2.72 -520.655242 3 1 +1.1393 iter: 3 13:31:59 -3.35 -2.96 -520.744943 3 1 +1.0937 iter: 4 13:33:00 -3.77 -2.75 -520.704388 3 1 +1.1147 iter: 5 13:33:59 -4.02 -2.61 -520.701785 2 1 +1.0695 iter: 6 13:35:00 -4.46 -2.82 -520.658820 3 1 +1.0875 iter: 7 13:36:02 -4.49 -3.28 -520.650414 2 1 +1.0817 iter: 8 13:37:01 -4.84 -3.31 -520.650546 2 1 +1.0771 iter: 9 13:38:01 -4.90 -3.34 -520.666572 3 1 +1.0714 iter: 10 13:39:01 -4.88 -3.29 -520.651596 3 1 +1.0839 iter: 11 13:40:01 -5.19 -3.66 -520.661450 3 1 +1.0774 iter: 12 13:41:01 -5.52 -3.32 -520.652311 2 1 +1.0781 iter: 13 13:42:01 -5.23 -3.42 -520.657583 3 1 +1.0619 iter: 14 13:43:01 -5.72 -3.60 -520.653133 2 1 +1.0563 iter: 15 13:44:01 -5.75 -3.79 -520.654561 2 1 +1.0526 iter: 16 13:45:00 -5.98 -4.01 -520.654124 2 1 +1.0483 iter: 17 13:46:01 -6.21 -4.07 -520.654201 2 1 +1.0429 iter: 18 13:47:01 -6.56 -4.17 -520.654719 2 1 +1.0365 iter: 19 13:48:01 -6.74 -4.16 -520.655055 2 1 +1.0312 iter: 20 13:49:00 -6.79 -4.12 -520.653393 2 1 +1.0277 iter: 21 13:50:00 -6.91 -3.96 -520.654597 2 1 +1.0224 iter: 22 13:51:01 -6.81 -4.25 -520.654102 2 1 +1.0163 iter: 23 13:52:01 -6.42 -4.06 -520.654813 2 1 +1.0034 iter: 24 13:53:01 -6.51 -4.49 -520.655231 2 1 +0.9946 iter: 25 13:54:00 -6.60 -4.60 -520.655170 2 1 +0.9843 iter: 26 13:55:01 -6.66 -4.34 -520.655432 2 1 +0.9734 iter: 27 13:56:01 -6.70 -4.47 -520.655925 2 1 +0.9652 iter: 28 13:57:01 -6.97 -4.70 -520.655520 2 1 +0.9620 iter: 29 13:58:01 -7.21 -4.37 -520.655664 2 1 +0.9596 iter: 30 13:59:01 -7.43 -4.38 -520.655668 2 1 +0.9551 Converged after 30 iterations. Dipole moment: (-54.514634, -50.594769, -0.330569) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.985636) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002229) 1 O ( 0.000000, 0.000000, -0.002187) 2 O ( 0.000000, 0.000000, -0.000053) 3 O ( 0.000000, 0.000000, -0.000052) 4 O ( 0.000000, 0.000000, 0.000979) 5 O ( 0.000000, 0.000000, 0.003030) 6 O ( 0.000000, 0.000000, -0.000147) 7 O ( 0.000000, 0.000000, -0.000148) 8 O ( 0.000000, 0.000000, -0.005270) 9 O ( 0.000000, 0.000000, -0.009232) 10 O ( 0.000000, 0.000000, 0.002402) 11 O ( 0.000000, 0.000000, 0.002390) 12 O ( 0.000000, 0.000000, -0.180706) 13 O ( 0.000000, 0.000000, -0.010978) 14 O ( 0.000000, 0.000000, -0.000565) 15 O ( 0.000000, 0.000000, -0.002927) 16 O ( 0.000000, 0.000000, 0.000632) 17 O ( 0.000000, 0.000000, 0.000630) 18 O ( 0.000000, 0.000000, 0.002906) 19 O ( 0.000000, 0.000000, -0.006923) 20 O ( 0.000000, 0.000000, -0.000066) 21 O ( 0.000000, 0.000000, -0.000070) 22 O ( 0.000000, 0.000000, 0.012966) 23 O ( 0.000000, 0.000000, -0.004393) 24 O ( 0.000000, 0.000000, 0.002082) 25 O ( 0.000000, 0.000000, 0.002189) 26 O ( 0.000000, 0.000000, 0.006323) 27 O ( 0.000000, 0.000000, 0.006192) 28 O ( 0.000000, 0.000000, 0.001021) 29 O ( 0.000000, 0.000000, -0.002505) 30 O ( 0.000000, 0.000000, 0.001253) 31 O ( 0.000000, 0.000000, 0.001254) 32 O ( 0.000000, 0.000000, 0.003115) 33 O ( 0.000000, 0.000000, 0.002577) 34 O ( 0.000000, 0.000000, 0.000258) 35 O ( 0.000000, 0.000000, 0.000256) 36 O ( 0.000000, 0.000000, 0.107371) 37 O ( 0.000000, 0.000000, 0.003113) 38 O ( 0.000000, 0.000000, -0.001037) 39 O ( 0.000000, 0.000000, -0.000960) 40 O ( 0.000000, 0.000000, 0.137424) 41 O ( 0.000000, 0.000000, 0.003721) 42 O ( 0.000000, 0.000000, 0.003542) 43 O ( 0.000000, 0.000000, -0.007147) 44 O ( 0.000000, 0.000000, -0.012971) 45 O ( 0.000000, 0.000000, -0.026274) 46 Ru ( 0.000000, 0.000000, 0.012666) 47 Ru ( 0.000000, 0.000000, 0.029357) 48 Ru ( 0.000000, 0.000000, 0.004258) 49 Ru ( 0.000000, 0.000000, -0.013316) 50 Ru ( 0.000000, 0.000000, -0.022016) 51 Ru ( 0.000000, 0.000000, -0.044149) 52 Ru ( 0.000000, 0.000000, 0.129520) 53 Ru ( 0.000000, 0.000000, -0.575737) 54 Ru ( 0.000000, 0.000000, -0.010220) 55 Ru ( 0.000000, 0.000000, -0.114421) 56 Ru ( 0.000000, 0.000000, 0.001586) 57 Ru ( 0.000000, 0.000000, -0.016227) 58 Ru ( 0.000000, 0.000000, 0.099351) 59 Ru ( 0.000000, 0.000000, 0.045825) 60 Ru ( 0.000000, 0.000000, 0.149845) 61 Ru ( 0.000000, 0.000000, 0.031028) 62 Ru ( 0.000000, 0.000000, -0.088751) 63 Ru ( 0.000000, 0.000000, 0.009260) 64 Ru ( 0.000000, 0.000000, 0.006738) 65 Ru ( 0.000000, 0.000000, -0.115213) 66 Ru ( 0.000000, 0.000000, 0.071646) 67 Ru ( 0.000000, 0.000000, 0.063947) 68 O ( 0.000000, 0.000000, 0.032917) 69 O ( 0.000000, 0.000000, 0.066823) 70 O ( 0.000000, 0.000000, 0.080450) 71 O ( 0.000000, 0.000000, -0.010977) 72 Ni ( 0.000000, 0.000000, 0.424505) 73 Ni ( 0.000000, 0.000000, 0.674882) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +383.471074 Potential: -543.271659 External: +0.000000 XC: -383.838706 Entropy (-ST): -1.811446 Local: +23.889347 -------------------------- Free energy: -521.561391 Extrapolated: -520.655668 Dipole-layer corrected work functions: 5.685480, 6.688400 eV Spin contamination: 1.602149 electrons Fermi level: -6.18694 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31580 0.26130 -6.27719 0.23716 0 341 -6.26714 0.23013 -6.18488 0.16495 0 342 -6.22667 0.19934 -6.16047 0.14474 0 343 -6.18796 0.16752 -6.10874 0.10463 1 340 -6.24248 0.21179 -6.23334 0.20465 1 341 -6.21803 0.19237 -6.20054 0.17798 1 342 -6.20211 0.17928 -6.16425 0.14784 1 343 -6.13058 0.12091 -6.08773 0.09016 No gap Forces in eV/Ang: 0 O -0.00009 0.02702 -0.36279 1 O -0.00005 -0.01196 0.46576 2 O -0.46057 -0.00298 -0.66517 3 O 0.46061 -0.00291 -0.66506 4 O -0.00110 0.00288 0.02338 5 O -0.00091 -0.09971 0.51308 6 O -0.01312 0.00632 -0.07193 7 O 0.01298 0.00586 -0.07334 8 O 0.00031 -0.07621 0.13654 9 O 0.00002 0.00037 -0.05311 10 O 0.00204 0.11645 -0.00103 11 O -0.00208 0.11578 0.00008 12 O -0.02106 0.09982 0.10074 13 O 0.26649 0.10472 0.22480 14 O -0.00005 -0.03706 -0.38758 15 O 0.00042 0.01133 0.44359 16 O -0.46099 -0.00016 -0.66190 17 O 0.46101 -0.00015 -0.66189 18 O -0.00057 -0.00129 0.03334 19 O -0.00121 -0.11266 0.40411 20 O -0.03392 -0.00890 -0.03996 21 O 0.03350 -0.00887 -0.04152 22 O 0.00087 -0.20605 1.15679 23 O 0.00312 0.00622 0.07329 24 O -0.03398 -0.01782 -0.00149 25 O 0.03116 -0.01813 0.00018 26 O 0.27039 -0.05454 0.20205 27 O -0.26658 -0.05769 0.20168 28 O 0.00007 -0.02701 -0.36585 29 O 0.00055 0.00648 0.48435 30 O -0.45886 0.00253 -0.66244 31 O 0.45889 0.00243 -0.66236 32 O -0.00257 0.01781 0.02493 33 O -0.00232 0.04287 0.45454 34 O -0.03242 -0.00088 -0.04029 35 O 0.03230 -0.00040 -0.04116 36 O 0.01601 0.33529 -0.48952 37 O -0.00050 -0.01108 0.05767 38 O 0.00666 0.02504 -0.00708 39 O -0.01082 0.02501 -0.00679 40 O -0.00018 -0.06399 -0.02439 41 O 0.03621 0.04056 0.02843 42 O -0.03514 0.04115 0.02921 43 O -0.00002 0.00120 1.41203 44 O 0.00012 0.00337 1.40411 45 O 0.00011 -0.00576 1.39413 46 Ru 0.00002 0.00663 1.65440 47 Ru -0.00024 0.00295 -2.38091 48 Ru -0.00015 0.01380 0.33954 49 Ru 0.00047 0.04875 -0.28025 50 Ru -0.00087 0.32090 -0.10030 51 Ru -0.00077 -0.01933 -0.02683 52 Ru 0.00105 0.07501 0.03894 53 Ru 0.00163 -1.31713 -1.56246 54 Ru 0.00003 -0.00273 1.66321 55 Ru -0.00050 0.01257 -2.37096 56 Ru -0.00135 -0.03724 0.35376 57 Ru 0.00041 0.04730 -0.31900 58 Ru -0.00070 0.03808 -0.08989 59 Ru -0.00109 0.02809 -0.01522 60 Ru 0.00198 0.01625 -0.03859 61 Ru 0.00003 -0.00532 1.64890 62 Ru -0.00020 -0.01644 -2.36779 63 Ru -0.00145 0.01450 0.36483 64 Ru 0.00024 -0.03529 -0.32068 65 Ru -0.00105 0.02958 -0.03069 66 Ru -0.00122 -0.04320 -0.01752 67 Ru 0.00303 0.00630 0.01146 68 O 0.00119 -0.01108 -0.05794 69 O -0.00157 -0.01326 -0.12659 70 O -0.00305 0.00443 -0.01517 71 O -0.25373 0.10493 0.20953 72 Ni 0.00132 -0.09384 0.19148 73 Ni 0.00234 0.57218 -0.31585 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197308 0.002985 20.165109 ( 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 -0.001697 0.013917 23.365148 ( 0.0000, 0.0000, 0.0000) 9 O 3.196385 0.005217 22.719738 ( 0.0000, 0.0000, 0.0000) 10 O 1.243567 1.553886 21.416376 ( 0.0000, 0.0000, 0.0000) 11 O 5.150422 1.554089 21.416314 ( 0.0000, 0.0000, 0.0000) 12 O -0.007259 0.080431 25.813102 ( 0.0000, 0.0000, 0.0000) 13 O 4.416338 1.560180 24.669176 ( 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 3.196862 3.102515 20.167434 ( 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 -0.001725 3.080404 23.402084 ( 0.0000, 0.0000, 0.0000) 23 O 3.194708 3.099924 22.719723 ( 0.0000, 0.0000, 0.0000) 24 O 1.244547 4.650383 21.408864 ( 0.0000, 0.0000, 0.0000) 25 O 5.148017 4.649614 21.408203 ( 0.0000, 0.0000, 0.0000) 26 O 4.419825 4.692721 24.578013 ( 0.0000, 0.0000, 0.0000) 27 O 1.966771 4.691637 24.575453 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196861 6.217273 20.179566 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003379 6.226736 23.280246 ( 0.0000, 0.0000, 0.0000) 37 O 3.195829 6.216069 22.634891 ( 0.0000, 0.0000, 0.0000) 38 O 1.246825 7.781226 21.410299 ( 0.0000, 0.0000, 0.0000) 39 O 5.146172 7.781822 21.409503 ( 0.0000, 0.0000, 0.0000) 40 O -0.003777 6.211547 25.709317 ( 0.0000, 0.0000, 0.0000) 41 O 4.410527 7.733835 24.578616 ( 0.0000, 0.0000, 0.0000) 42 O 1.977855 7.736571 24.575866 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000881 0.011755 21.438516 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196956 1.550827 21.458355 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194185 -0.039252 24.851856 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003422 1.498868 24.684634 ( 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 -0.000943 3.109675 21.432646 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196212 4.656332 21.445631 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193377 3.141420 24.840981 ( 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 -0.001306 6.215556 21.449904 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196609 7.776210 21.446918 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193384 6.215348 24.931085 ( 0.0000, 0.0000, 0.0000) 68 O 3.181187 6.200402 26.609629 ( 0.0000, 0.0000, 0.0000) 69 O 3.189994 3.155663 26.549201 ( 0.0000, 0.0000, 0.0000) 70 O 3.199074 -0.043294 26.548236 ( 0.0000, 0.0000, 0.0000) 71 O 1.972839 1.558633 24.671515 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003597 7.728434 24.581150 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003733 4.717520 24.561248 ( 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 14:01:20 -1.99 +inf -523.452856 3 1 +1.0411 iter: 2 14:02:20 -1.17 -1.94 -700.496633 36 1 -0.2753 iter: 3 14:03:20 -1.49 -1.07 -522.525598 37 1 +0.8815 iter: 4 14:04:20 -1.91 -1.97 -521.462178 4 1 +0.7381 iter: 5 14:05:20 -2.82 -2.27 -520.914964 3 1 +0.7473 iter: 6 14:06:20 -3.31 -2.70 -520.825641 3 1 +0.7869 iter: 7 14:07:20 -3.61 -2.74 -520.848481 3 1 +0.8449 iter: 8 14:08:20 -3.89 -2.60 -520.795970 2 1 +0.8322 iter: 9 14:09:20 -3.84 -2.82 -520.899716 3 1 +0.7966 iter: 10 14:10:20 -4.10 -2.65 -520.779645 3 1 +0.8494 iter: 11 14:11:20 -4.65 -3.33 -520.774084 2 1 +0.8487 iter: 12 14:12:20 -4.79 -3.28 -520.776990 3 1 +0.8345 iter: 13 14:13:20 -5.10 -3.19 -520.774656 3 1 +0.8324 iter: 14 14:14:20 -4.97 -3.34 -520.782897 3 1 +0.8197 iter: 15 14:15:20 -5.03 -3.43 -520.773955 3 1 +0.8195 iter: 16 14:16:20 -5.04 -3.16 -520.779619 3 1 +0.7941 iter: 17 14:17:20 -5.13 -3.65 -520.781605 3 1 +0.7843 iter: 18 14:18:20 -5.56 -3.60 -520.779520 2 1 +0.7744 iter: 19 14:19:20 -5.73 -3.83 -520.777951 2 1 +0.7582 iter: 20 14:20:20 -6.29 -4.08 -520.778274 2 1 +0.7468 iter: 21 14:21:20 -6.32 -4.10 -520.777893 2 1 +0.7368 iter: 22 14:22:20 -6.40 -4.00 -520.780444 2 1 +0.7305 iter: 23 14:23:20 -6.49 -3.99 -520.779858 2 1 +0.7181 iter: 24 14:24:20 -6.61 -4.21 -520.780342 2 1 +0.7117 iter: 25 14:25:20 -6.61 -4.12 -520.780389 2 1 +0.6994 iter: 26 14:26:20 -6.50 -4.31 -520.780559 2 1 +0.6817 iter: 27 14:27:20 -6.49 -4.30 -520.781284 2 1 +0.6723 iter: 28 14:28:20 -6.52 -4.35 -520.782251 2 1 +0.6577 iter: 29 14:29:20 -6.37 -4.27 -520.781930 2 1 +0.6359 iter: 30 14:30:20 -6.38 -4.37 -520.782646 2 1 +0.6217 iter: 31 14:31:20 -6.52 -4.49 -520.782810 2 1 +0.6133 iter: 32 14:32:20 -6.62 -4.45 -520.783422 2 1 +0.5988 iter: 33 14:33:20 -6.66 -4.45 -520.783852 2 1 +0.5873 iter: 34 14:34:20 -6.77 -4.42 -520.783807 2 1 +0.5780 iter: 35 14:35:20 -6.94 -4.24 -520.784336 2 1 +0.5708 iter: 36 14:36:20 -6.82 -4.36 -520.783412 2 1 +0.5795 iter: 37 14:37:20 -7.41 -4.24 -520.783634 2 1 +0.5809 Converged after 37 iterations. Dipole moment: (-54.502546, -51.211762, -0.335184) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.641298) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001571) 1 O ( 0.000000, 0.000000, -0.006554) 2 O ( 0.000000, 0.000000, -0.000072) 3 O ( 0.000000, 0.000000, -0.000072) 4 O ( 0.000000, 0.000000, 0.001762) 5 O ( 0.000000, 0.000000, 0.002981) 6 O ( 0.000000, 0.000000, -0.000299) 7 O ( 0.000000, 0.000000, -0.000300) 8 O ( 0.000000, 0.000000, -0.006587) 9 O ( 0.000000, 0.000000, -0.008834) 10 O ( 0.000000, 0.000000, 0.002629) 11 O ( 0.000000, 0.000000, 0.002620) 12 O ( 0.000000, 0.000000, -0.161428) 13 O ( 0.000000, 0.000000, -0.010682) 14 O ( 0.000000, 0.000000, -0.001214) 15 O ( 0.000000, 0.000000, -0.007124) 16 O ( 0.000000, 0.000000, 0.001243) 17 O ( 0.000000, 0.000000, 0.001241) 18 O ( 0.000000, 0.000000, 0.003151) 19 O ( 0.000000, 0.000000, -0.006379) 20 O ( 0.000000, 0.000000, -0.000004) 21 O ( 0.000000, 0.000000, -0.000006) 22 O ( 0.000000, 0.000000, 0.012378) 23 O ( 0.000000, 0.000000, -0.005261) 24 O ( 0.000000, 0.000000, 0.002215) 25 O ( 0.000000, 0.000000, 0.002308) 26 O ( 0.000000, 0.000000, 0.006606) 27 O ( 0.000000, 0.000000, 0.006489) 28 O ( 0.000000, 0.000000, 0.000692) 29 O ( 0.000000, 0.000000, -0.007121) 30 O ( 0.000000, 0.000000, 0.001865) 31 O ( 0.000000, 0.000000, 0.001866) 32 O ( 0.000000, 0.000000, 0.003243) 33 O ( 0.000000, 0.000000, 0.002677) 34 O ( 0.000000, 0.000000, 0.000291) 35 O ( 0.000000, 0.000000, 0.000291) 36 O ( 0.000000, 0.000000, 0.105644) 37 O ( 0.000000, 0.000000, 0.004183) 38 O ( 0.000000, 0.000000, -0.000354) 39 O ( 0.000000, 0.000000, -0.000283) 40 O ( 0.000000, 0.000000, 0.125389) 41 O ( 0.000000, 0.000000, 0.003401) 42 O ( 0.000000, 0.000000, 0.003244) 43 O ( 0.000000, 0.000000, -0.025520) 44 O ( 0.000000, 0.000000, -0.033313) 45 O ( 0.000000, 0.000000, -0.054110) 46 Ru ( 0.000000, 0.000000, 0.012247) 47 Ru ( 0.000000, 0.000000, 0.001753) 48 Ru ( 0.000000, 0.000000, 0.009838) 49 Ru ( 0.000000, 0.000000, -0.018100) 50 Ru ( 0.000000, 0.000000, -0.016322) 51 Ru ( 0.000000, 0.000000, -0.046781) 52 Ru ( 0.000000, 0.000000, 0.129583) 53 Ru ( 0.000000, 0.000000, -0.522168) 54 Ru ( 0.000000, 0.000000, -0.010667) 55 Ru ( 0.000000, 0.000000, -0.235085) 56 Ru ( 0.000000, 0.000000, 0.009214) 57 Ru ( 0.000000, 0.000000, -0.018149) 58 Ru ( 0.000000, 0.000000, 0.099848) 59 Ru ( 0.000000, 0.000000, 0.046592) 60 Ru ( 0.000000, 0.000000, 0.154427) 61 Ru ( 0.000000, 0.000000, 0.052837) 62 Ru ( 0.000000, 0.000000, -0.192554) 63 Ru ( 0.000000, 0.000000, 0.017599) 64 Ru ( 0.000000, 0.000000, 0.002873) 65 Ru ( 0.000000, 0.000000, -0.115922) 66 Ru ( 0.000000, 0.000000, 0.077956) 67 Ru ( 0.000000, 0.000000, 0.058028) 68 O ( 0.000000, 0.000000, 0.029619) 69 O ( 0.000000, 0.000000, 0.070886) 70 O ( 0.000000, 0.000000, 0.079998) 71 O ( 0.000000, 0.000000, -0.010670) 72 Ni ( 0.000000, 0.000000, 0.401475) 73 Ni ( 0.000000, 0.000000, 0.668317) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +385.252622 Potential: -544.761629 External: +0.000000 XC: -384.265992 Entropy (-ST): -1.799376 Local: +23.891052 -------------------------- Free energy: -521.683322 Extrapolated: -520.783634 Dipole-layer corrected work functions: 5.681568, 6.698488 eV Spin contamination: 1.938624 electrons Fermi level: -6.19003 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31284 0.25783 -6.30160 0.25106 0 341 -6.26466 0.22612 -6.19212 0.16841 0 342 -6.18920 0.16598 -6.15832 0.14046 0 343 -6.18670 0.16389 -6.11802 0.10913 1 340 -6.22678 0.19696 -6.23846 0.20625 1 341 -6.20543 0.17947 -6.20958 0.18291 1 342 -6.19409 0.17005 -6.18128 0.15938 1 343 -6.12526 0.11451 -6.09490 0.09288 No gap Forces in eV/Ang: 0 O -0.00010 0.03451 -0.36363 1 O -0.00004 -0.00916 0.44899 2 O -0.45572 -0.00268 -0.66574 3 O 0.45578 -0.00262 -0.66563 4 O -0.00110 0.00320 0.01440 5 O -0.00099 -0.06959 0.51352 6 O -0.01644 0.00620 -0.07241 7 O 0.01629 0.00574 -0.07385 8 O -0.00158 -0.20842 -0.04137 9 O 0.00005 0.00971 -0.02157 10 O 0.00554 0.14579 0.02299 11 O -0.00597 0.14598 0.02395 12 O -0.01959 -0.10069 0.07014 13 O 0.17465 -0.02324 0.11937 14 O -0.00005 -0.03750 -0.38815 15 O 0.00042 0.00659 0.43203 16 O -0.46555 0.00107 -0.66329 17 O 0.46558 0.00108 -0.66328 18 O -0.00071 -0.00069 0.01309 19 O -0.00129 -0.10781 0.38784 20 O -0.03469 -0.00880 -0.03895 21 O 0.03428 -0.00880 -0.04059 22 O -0.00466 -0.17711 0.79212 23 O 0.00338 0.00400 0.07899 24 O -0.02348 -0.02488 0.01524 25 O 0.02118 -0.02519 0.01776 26 O 0.17553 -0.01930 0.17943 27 O -0.17046 -0.02638 0.19010 28 O 0.00005 -0.02740 -0.36334 29 O 0.00058 0.00863 0.49552 30 O -0.45958 0.00122 -0.66362 31 O 0.45962 0.00112 -0.66353 32 O -0.00212 0.01283 0.00649 33 O -0.00243 0.04105 0.44737 34 O -0.03213 -0.00091 -0.04077 35 O 0.03198 -0.00038 -0.04174 36 O -0.00118 0.28730 -0.25261 37 O -0.00069 -0.01547 0.06742 38 O -0.00609 0.06562 -0.01678 39 O 0.00230 0.06522 -0.01681 40 O -0.00269 -0.01509 -0.06131 41 O 0.04091 0.03796 0.02893 42 O -0.04153 0.04040 0.02947 43 O -0.00002 -0.00974 1.41812 44 O 0.00013 0.01829 1.40586 45 O 0.00012 -0.00928 1.37958 46 Ru 0.00002 0.00574 1.65519 47 Ru -0.00023 0.00400 -2.37339 48 Ru -0.00016 0.00727 0.34708 49 Ru 0.00052 0.03818 -0.27395 50 Ru -0.00056 0.08381 -0.17602 51 Ru -0.00058 0.00034 -0.01982 52 Ru 0.00183 0.07569 0.06763 53 Ru 0.00040 -0.78809 -1.08683 54 Ru 0.00002 -0.00215 1.66635 55 Ru -0.00052 0.01903 -2.40223 56 Ru -0.00136 -0.02871 0.36572 57 Ru 0.00047 0.05717 -0.31657 58 Ru -0.00056 0.05066 0.02115 59 Ru -0.00133 0.01318 0.00546 60 Ru 0.00322 0.10405 -0.00066 61 Ru 0.00002 -0.00530 1.64949 62 Ru -0.00022 -0.02467 -2.39035 63 Ru -0.00155 0.01297 0.37062 64 Ru 0.00034 -0.04646 -0.31690 65 Ru -0.00109 0.08318 -0.18825 66 Ru -0.00161 -0.02967 -0.00663 67 Ru 0.00285 -0.02183 -0.01767 68 O 0.00083 -0.01066 -0.04385 69 O -0.00135 -0.00668 -0.15423 70 O -0.00316 0.00661 -0.01248 71 O -0.18838 -0.02414 0.09971 72 Ni 0.00028 -0.08563 0.19695 73 Ni 0.00008 0.47768 -0.20438 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197280 0.003065 20.165538 ( 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 -0.001723 0.009755 23.365639 ( 0.0000, 0.0000, 0.0000) 9 O 3.196387 0.005381 22.718881 ( 0.0000, 0.0000, 0.0000) 10 O 1.243640 1.557218 21.416722 ( 0.0000, 0.0000, 0.0000) 11 O 5.150342 1.557419 21.416685 ( 0.0000, 0.0000, 0.0000) 12 O -0.007741 0.080088 25.814841 ( 0.0000, 0.0000, 0.0000) 13 O 4.421484 1.561010 24.673111 ( 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 3.196846 3.102488 20.167947 ( 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 -0.001815 3.075774 23.425909 ( 0.0000, 0.0000, 0.0000) 23 O 3.194792 3.100035 22.721668 ( 0.0000, 0.0000, 0.0000) 24 O 1.243871 4.649856 21.409088 ( 0.0000, 0.0000, 0.0000) 25 O 5.148632 4.649082 21.408483 ( 0.0000, 0.0000, 0.0000) 26 O 4.425137 4.691820 24.582734 ( 0.0000, 0.0000, 0.0000) 27 O 1.961602 4.690617 24.580372 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196803 6.217638 20.179873 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003360 6.234433 23.271789 ( 0.0000, 0.0000, 0.0000) 37 O 3.195813 6.215712 22.636477 ( 0.0000, 0.0000, 0.0000) 38 O 1.246898 7.782396 21.409899 ( 0.0000, 0.0000, 0.0000) 39 O 5.146006 7.782985 21.409108 ( 0.0000, 0.0000, 0.0000) 40 O -0.003824 6.210739 25.708192 ( 0.0000, 0.0000, 0.0000) 41 O 4.411486 7.734786 24.579349 ( 0.0000, 0.0000, 0.0000) 42 O 1.976895 7.737571 24.576616 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000898 0.016377 21.434968 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196939 1.550711 21.457921 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194220 -0.037511 24.852545 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003393 1.473749 24.653505 ( 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 -0.000958 3.110739 21.431937 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196181 4.656733 21.445684 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193444 3.143035 24.838428 ( 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 -0.001335 6.217094 21.446855 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196571 7.775408 21.446757 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193460 6.215332 24.930173 ( 0.0000, 0.0000, 0.0000) 68 O 3.181206 6.200094 26.609190 ( 0.0000, 0.0000, 0.0000) 69 O 3.189938 3.155469 26.547762 ( 0.0000, 0.0000, 0.0000) 70 O 3.198997 -0.043129 26.548702 ( 0.0000, 0.0000, 0.0000) 71 O 1.967465 1.559422 24.675049 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003581 7.726294 24.585995 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003711 4.730425 24.555026 ( 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 14:39:39 -1.98 +inf -523.635799 3 1 +0.7371 iter: 2 14:40:40 -1.15 -1.94 -707.379508 38 1 -0.3725 iter: 3 14:41:40 -1.46 -1.07 -522.286344 37 1 +0.5868 iter: 4 14:42:40 -1.88 -2.02 -521.747523 4 1 +0.5326 iter: 5 14:43:40 -2.84 -2.21 -520.975363 3 1 +0.4262 iter: 6 14:44:40 -3.27 -2.75 -520.909629 3 1 +0.4429 iter: 7 14:45:40 -3.63 -2.73 -520.960323 3 1 +0.4297 iter: 8 14:46:40 -3.78 -2.56 -520.900140 3 1 +0.4054 iter: 9 14:47:40 -3.84 -2.73 -520.956900 3 1 +0.3616 iter: 10 14:48:40 -4.14 -2.76 -520.872814 3 1 +0.4160 iter: 11 14:49:40 -4.50 -3.30 -520.861372 3 1 +0.4139 iter: 12 14:50:40 -4.95 -3.15 -520.869750 3 1 +0.3895 iter: 13 14:51:40 -5.18 -3.01 -520.864335 3 1 +0.3866 iter: 14 14:52:40 -4.98 -3.24 -520.881361 3 1 +0.3799 iter: 15 14:53:40 -4.85 -3.19 -520.864392 3 1 +0.3770 iter: 16 14:54:40 -4.85 -3.16 -520.872582 3 1 +0.3419 iter: 17 14:55:40 -5.05 -3.61 -520.871998 2 1 +0.3226 iter: 18 14:56:40 -5.41 -3.77 -520.869631 3 1 +0.3045 iter: 19 14:57:40 -5.75 -3.98 -520.870523 2 1 +0.2846 iter: 20 14:58:40 -5.96 -3.87 -520.872986 2 1 +0.2750 iter: 21 14:59:40 -6.27 -3.90 -520.872286 2 1 +0.2639 iter: 22 15:00:40 -6.41 -4.08 -520.872982 2 1 +0.2510 iter: 23 15:01:40 -6.39 -4.19 -520.874390 2 1 +0.2346 iter: 24 15:02:40 -6.34 -4.20 -520.874338 2 1 +0.2183 iter: 25 15:03:40 -6.15 -4.26 -520.875030 2 1 +0.1899 iter: 26 15:04:40 -6.10 -3.94 -520.876665 2 1 +0.1743 iter: 27 15:05:40 -6.36 -4.31 -520.876854 2 1 +0.1660 iter: 28 15:06:40 -6.57 -4.25 -520.876660 2 1 +0.1735 iter: 29 15:07:40 -7.18 -4.30 -520.876589 2 1 +0.1761 iter: 30 15:08:40 -6.94 -4.23 -520.877237 2 1 +0.1667 iter: 31 15:09:40 -6.57 -4.37 -520.878103 2 1 +0.1482 iter: 32 15:10:40 -6.55 -4.30 -520.879584 2 1 +0.1387 iter: 33 15:11:40 -6.53 -4.29 -520.878731 2 1 +0.1246 iter: 34 15:12:40 -6.64 -4.10 -520.879066 2 1 +0.1233 iter: 35 15:13:40 -7.00 -4.19 -520.878952 2 1 +0.1258 iter: 36 15:14:40 -7.23 -4.27 -520.879366 2 1 +0.1220 iter: 37 15:15:40 -6.45 -4.39 -520.880997 2 1 +0.0978 iter: 38 15:16:40 -6.15 -4.42 -520.883165 2 1 +0.0711 iter: 39 15:17:40 -6.01 -4.45 -520.883956 2 1 +0.0505 iter: 40 15:18:40 -6.01 -4.43 -520.881375 2 1 +0.0752 iter: 41 15:19:40 -6.46 -4.20 -520.882921 2 1 +0.0606 iter: 42 15:20:40 -6.21 -4.23 -520.885258 2 1 +0.0311 iter: 43 15:21:40 -5.67 -4.41 -520.887548 2 1 -0.0211 iter: 44 15:22:40 -5.54 -4.11 -520.889513 2 1 -0.0519 iter: 45 15:23:40 -5.76 -4.08 -520.891107 2 1 -0.0712 iter: 46 15:24:40 -6.08 -4.10 -520.891440 2 1 -0.0699 iter: 47 15:25:40 -6.09 -4.28 -520.890109 2 1 -0.0456 iter: 48 15:26:40 -6.08 -4.13 -520.888154 2 1 -0.0211 iter: 49 15:27:40 -5.91 -4.20 -520.889965 2 1 -0.0480 iter: 50 15:28:40 -5.58 -4.35 -520.893325 2 1 -0.0983 iter: 51 15:29:40 -5.54 -4.37 -520.895297 2 1 -0.1285 iter: 52 15:30:40 -5.92 -4.46 -520.894603 2 1 -0.1290 iter: 53 15:31:40 -6.34 -4.27 -520.894076 2 1 -0.1281 iter: 54 15:32:40 -6.54 -4.12 -520.895719 2 1 -0.1417 iter: 55 15:33:40 -6.18 -4.34 -520.897168 2 1 -0.1639 iter: 56 15:34:40 -6.39 -4.35 -520.896335 2 1 -0.1593 iter: 57 15:35:40 -5.64 -4.27 -520.899485 2 1 -0.2034 iter: 58 15:36:40 -5.89 -4.10 -520.899191 2 1 -0.2031 iter: 59 15:37:40 -6.14 -4.23 -520.899187 2 1 -0.2178 iter: 60 15:38:40 -6.38 -3.88 -520.900224 2 1 -0.2184 iter: 61 15:39:40 -6.23 -4.20 -520.899473 2 1 -0.1998 iter: 62 15:40:40 -6.59 -4.18 -520.899264 2 1 -0.1968 iter: 63 15:41:40 -6.72 -4.21 -520.899034 2 1 -0.1931 iter: 64 15:42:40 -6.83 -4.30 -520.899353 2 1 -0.1975 iter: 65 15:43:40 -6.66 -4.18 -520.902030 2 1 -0.1875 iter: 66 15:44:40 -6.40 -3.82 -520.899226 2 1 -0.1945 iter: 67 15:45:40 -7.01 -4.27 -520.899386 2 1 -0.1952 iter: 68 15:46:40 -7.20 -4.31 -520.899744 2 1 -0.1963 iter: 69 15:47:40 -6.99 -4.38 -520.899861 2 1 -0.2042 iter: 70 15:48:40 -6.63 -4.16 -520.900239 2 1 -0.2098 iter: 71 15:49:40 -6.55 -4.27 -520.901638 2 1 -0.2168 iter: 72 15:50:40 -6.45 -4.43 -520.901614 2 1 -0.2252 iter: 73 15:51:40 -6.06 -4.23 -520.903507 2 1 -0.2397 iter: 74 15:52:40 -6.07 -4.65 -520.904025 2 1 -0.2471 iter: 75 15:53:40 -6.27 -4.62 -520.904315 2 1 -0.2527 iter: 76 15:54:40 -6.72 -4.53 -520.903995 2 1 -0.2532 iter: 77 15:55:40 -7.07 -4.28 -520.903726 2 1 -0.2508 iter: 78 15:56:40 -7.03 -4.33 -520.904058 2 1 -0.2552 iter: 79 15:57:39 -6.34 -4.37 -520.905348 2 1 -0.2682 iter: 80 15:58:37 -6.19 -4.36 -520.906432 2 1 -0.2756 iter: 81 15:59:35 -6.21 -4.60 -520.906930 2 1 -0.2817 iter: 82 16:00:32 -6.30 -4.55 -520.907628 2 1 -0.2866 iter: 83 16:01:29 -6.40 -4.60 -520.908429 2 1 -0.2919 iter: 84 16:02:27 -6.36 -4.48 -520.908768 2 1 -0.2973 iter: 85 16:03:24 -6.73 -4.66 -520.908341 2 1 -0.2964 iter: 86 16:04:21 -7.22 -4.63 -520.908277 2 1 -0.2960 iter: 87 16:05:18 -7.40 -4.60 -520.908658 2 1 -0.2977 Converged after 87 iterations. Dipole moment: (-54.460183, -51.359938, -0.347519) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.292360) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000640) 1 O ( 0.000000, 0.000000, -0.020695) 2 O ( 0.000000, 0.000000, 0.004432) 3 O ( 0.000000, 0.000000, 0.004430) 4 O ( 0.000000, 0.000000, 0.003590) 5 O ( 0.000000, 0.000000, 0.001902) 6 O ( 0.000000, 0.000000, 0.000311) 7 O ( 0.000000, 0.000000, 0.000311) 8 O ( 0.000000, 0.000000, -0.006678) 9 O ( 0.000000, 0.000000, -0.007384) 10 O ( 0.000000, 0.000000, 0.003210) 11 O ( 0.000000, 0.000000, 0.003213) 12 O ( 0.000000, 0.000000, -0.136721) 13 O ( 0.000000, 0.000000, -0.010991) 14 O ( 0.000000, 0.000000, -0.002038) 15 O ( 0.000000, 0.000000, -0.020957) 16 O ( 0.000000, 0.000000, 0.006785) 17 O ( 0.000000, 0.000000, 0.006781) 18 O ( 0.000000, 0.000000, 0.004407) 19 O ( 0.000000, 0.000000, -0.006407) 20 O ( 0.000000, 0.000000, 0.000642) 21 O ( 0.000000, 0.000000, 0.000641) 22 O ( 0.000000, 0.000000, 0.010838) 23 O ( 0.000000, 0.000000, -0.006916) 24 O ( 0.000000, 0.000000, 0.002259) 25 O ( 0.000000, 0.000000, 0.002348) 26 O ( 0.000000, 0.000000, 0.006552) 27 O ( 0.000000, 0.000000, 0.006450) 28 O ( 0.000000, 0.000000, 0.002302) 29 O ( 0.000000, 0.000000, -0.022360) 30 O ( 0.000000, 0.000000, 0.007286) 31 O ( 0.000000, 0.000000, 0.007285) 32 O ( 0.000000, 0.000000, 0.004659) 33 O ( 0.000000, 0.000000, 0.002652) 34 O ( 0.000000, 0.000000, 0.000864) 35 O ( 0.000000, 0.000000, 0.000868) 36 O ( 0.000000, 0.000000, 0.106398) 37 O ( 0.000000, 0.000000, 0.006974) 38 O ( 0.000000, 0.000000, 0.000451) 39 O ( 0.000000, 0.000000, 0.000524) 40 O ( 0.000000, 0.000000, 0.115154) 41 O ( 0.000000, 0.000000, 0.002444) 42 O ( 0.000000, 0.000000, 0.002312) 43 O ( 0.000000, 0.000000, -0.120336) 44 O ( 0.000000, 0.000000, -0.125522) 45 O ( 0.000000, 0.000000, -0.125734) 46 Ru ( 0.000000, 0.000000, 0.076985) 47 Ru ( 0.000000, 0.000000, -0.453604) 48 Ru ( 0.000000, 0.000000, 0.055209) 49 Ru ( 0.000000, 0.000000, -0.037819) 50 Ru ( 0.000000, 0.000000, 0.000614) 51 Ru ( 0.000000, 0.000000, -0.046346) 52 Ru ( 0.000000, 0.000000, 0.129107) 53 Ru ( 0.000000, 0.000000, -0.455421) 54 Ru ( 0.000000, 0.000000, 0.054731) 55 Ru ( 0.000000, 0.000000, -0.518778) 56 Ru ( 0.000000, 0.000000, 0.056013) 57 Ru ( 0.000000, 0.000000, -0.036067) 58 Ru ( 0.000000, 0.000000, 0.096447) 59 Ru ( 0.000000, 0.000000, 0.050612) 60 Ru ( 0.000000, 0.000000, 0.176415) 61 Ru ( 0.000000, 0.000000, 0.158085) 62 Ru ( 0.000000, 0.000000, -0.502981) 63 Ru ( 0.000000, 0.000000, 0.062420) 64 Ru ( 0.000000, 0.000000, -0.021882) 65 Ru ( 0.000000, 0.000000, -0.109817) 66 Ru ( 0.000000, 0.000000, 0.089190) 67 Ru ( 0.000000, 0.000000, 0.053477) 68 O ( 0.000000, 0.000000, 0.027583) 69 O ( 0.000000, 0.000000, 0.085483) 70 O ( 0.000000, 0.000000, 0.080239) 71 O ( 0.000000, 0.000000, -0.010985) 72 Ni ( 0.000000, 0.000000, 0.350255) 73 Ni ( 0.000000, 0.000000, 0.673598) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +388.060037 Potential: -547.024403 External: +0.000000 XC: -384.971735 Entropy (-ST): -1.742477 Local: +23.898682 -------------------------- Free energy: -521.779896 Extrapolated: -520.908658 Dipole-layer corrected work functions: 5.657456, 6.711797 eV Spin contamination: 3.000113 electrons Fermi level: -6.18463 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30149 0.25430 -6.30763 0.25794 0 341 -6.24943 0.21885 -6.20942 0.18722 0 342 -6.17439 0.15814 -6.14534 0.13435 0 343 -6.10812 0.10585 -6.13953 0.12971 1 340 -6.21655 0.19305 -6.25518 0.22314 1 341 -6.19618 0.17628 -6.21282 0.19001 1 342 -6.12006 0.11466 -6.20575 0.18420 1 343 -6.08974 0.09304 -6.09582 0.09717 No gap Forces in eV/Ang: 0 O -0.00011 0.04381 -0.36583 1 O -0.00001 -0.01747 0.41597 2 O -0.46947 -0.00291 -0.67207 3 O 0.46953 -0.00286 -0.67199 4 O -0.00112 -0.00348 -0.01324 5 O -0.00106 -0.04317 0.50235 6 O -0.02150 0.00583 -0.07756 7 O 0.02135 0.00537 -0.07904 8 O -0.00388 -0.34095 -0.21025 9 O 0.00011 0.01330 0.00027 10 O 0.00469 0.15238 0.03883 11 O -0.00601 0.15317 0.03946 12 O -0.01943 -0.24926 -0.02982 13 O 0.11330 -0.10541 0.02057 14 O -0.00005 -0.03880 -0.38945 15 O 0.00045 0.01500 0.39581 16 O -0.47359 0.00215 -0.66861 17 O 0.47363 0.00216 -0.66858 18 O -0.00082 0.01275 -0.02611 19 O -0.00135 -0.09518 0.38015 20 O -0.04119 -0.00949 -0.04690 21 O 0.04079 -0.00953 -0.04860 22 O -0.01300 -0.11109 0.45563 23 O 0.00333 0.00268 0.07617 24 O -0.01054 -0.01984 0.02982 25 O 0.00884 -0.02021 0.03291 26 O 0.11161 0.00810 0.15819 27 O -0.07861 0.00685 0.17042 28 O 0.00004 -0.02893 -0.35813 29 O 0.00061 0.00863 0.43941 30 O -0.46751 0.00040 -0.66896 31 O 0.46756 0.00031 -0.66888 32 O -0.00185 0.00440 -0.00804 33 O -0.00255 0.03720 0.43338 34 O -0.03671 0.00039 -0.04813 35 O 0.03652 0.00096 -0.04918 36 O -0.00545 0.24962 -0.10369 37 O -0.00067 -0.01681 0.05846 38 O 0.00107 0.08067 -0.03811 39 O -0.00428 0.08013 -0.03876 40 O -0.00403 0.03247 -0.08249 41 O 0.03829 0.03106 0.03298 42 O -0.04050 0.03467 0.03298 43 O -0.00000 -0.00612 1.48302 44 O 0.00011 0.01143 1.47241 45 O 0.00011 -0.00619 1.47452 46 Ru 0.00001 0.00795 1.65844 47 Ru -0.00019 0.00211 -2.41928 48 Ru -0.00023 0.01318 0.40238 49 Ru 0.00053 0.03253 -0.26225 50 Ru -0.00037 -0.04855 -0.22259 51 Ru -0.00034 0.01418 0.00042 52 Ru -0.00059 0.06207 0.09457 53 Ru -0.00254 -0.30644 -0.53656 54 Ru 0.00001 -0.00435 1.67270 55 Ru -0.00054 -0.00483 -2.42660 56 Ru -0.00142 -0.03516 0.42284 57 Ru 0.00052 0.05883 -0.31042 58 Ru -0.00068 0.04281 0.07687 59 Ru -0.00115 -0.01188 0.03165 60 Ru 0.00188 0.13297 0.02885 61 Ru 0.00001 -0.00539 1.64553 62 Ru -0.00025 0.00114 -2.42279 63 Ru -0.00167 0.01387 0.42291 64 Ru 0.00044 -0.05405 -0.31778 65 Ru -0.00114 0.11247 -0.24677 66 Ru -0.00163 0.00597 0.02026 67 Ru 0.00181 -0.01303 -0.00692 68 O 0.00087 -0.00491 -0.06360 69 O -0.00180 -0.00953 -0.16776 70 O -0.00338 0.00565 -0.00651 71 O -0.14620 -0.11077 0.01860 72 Ni -0.00099 -0.06748 0.18332 73 Ni 0.00017 0.34250 -0.08386 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197238 0.003020 20.165476 ( 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 -0.001822 0.000106 23.361899 ( 0.0000, 0.0000, 0.0000) 9 O 3.196390 0.005728 22.718209 ( 0.0000, 0.0000, 0.0000) 10 O 1.243738 1.562374 21.417669 ( 0.0000, 0.0000, 0.0000) 11 O 5.150212 1.562588 21.417660 ( 0.0000, 0.0000, 0.0000) 12 O -0.008452 0.075521 25.814930 ( 0.0000, 0.0000, 0.0000) 13 O 4.427441 1.559959 24.676319 ( 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 3.196819 3.102783 20.167703 ( 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 -0.002161 3.070588 23.452178 ( 0.0000, 0.0000, 0.0000) 23 O 3.194915 3.100165 22.724486 ( 0.0000, 0.0000, 0.0000) 24 O 1.243206 4.649185 21.409808 ( 0.0000, 0.0000, 0.0000) 25 O 5.149221 4.648401 21.409305 ( 0.0000, 0.0000, 0.0000) 26 O 4.431257 4.691237 24.589161 ( 0.0000, 0.0000, 0.0000) 27 O 1.956383 4.689989 24.587145 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196724 6.217961 20.179939 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003452 6.244812 23.263344 ( 0.0000, 0.0000, 0.0000) 37 O 3.195791 6.215144 22.638624 ( 0.0000, 0.0000, 0.0000) 38 O 1.247147 7.784585 21.408771 ( 0.0000, 0.0000, 0.0000) 39 O 5.145632 7.785158 21.407971 ( 0.0000, 0.0000, 0.0000) 40 O -0.003930 6.210799 25.705931 ( 0.0000, 0.0000, 0.0000) 41 O 4.412854 7.736023 24.580534 ( 0.0000, 0.0000, 0.0000) 42 O 1.975485 7.738911 24.577812 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000919 0.019501 21.428409 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196920 1.550907 21.457775 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194213 -0.035249 24.854374 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003425 1.449421 24.621754 ( 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 -0.000983 3.112153 21.432483 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196138 4.656690 21.446432 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193512 3.146315 24.835716 ( 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 -0.001379 6.220195 21.440595 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196514 7.775118 21.447189 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193547 6.215443 24.929132 ( 0.0000, 0.0000, 0.0000) 68 O 3.181234 6.199786 26.607976 ( 0.0000, 0.0000, 0.0000) 69 O 3.189846 3.155119 26.544975 ( 0.0000, 0.0000, 0.0000) 70 O 3.198877 -0.042907 26.549443 ( 0.0000, 0.0000, 0.0000) 71 O 1.960667 1.558202 24.678087 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003590 7.723578 24.592849 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003679 4.746028 24.548990 ( 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 16:07:30 -1.91 +inf -521.654248 3 1 +0.0030 iter: 2 16:08:28 -1.72 -2.26 -573.045091 36 1 -0.1307 iter: 3 16:09:25 -1.86 -1.32 -522.703686 35 1 +0.3390 iter: 4 16:10:23 -2.54 -1.99 -521.071151 3 1 -0.1992 iter: 5 16:11:20 -3.31 -2.58 -520.952910 3 1 -0.2898 iter: 6 16:12:17 -3.65 -2.94 -520.962123 3 1 -0.3650 iter: 7 16:13:14 -3.83 -2.91 -520.958362 3 1 -0.3389 iter: 8 16:14:12 -4.20 -3.03 -520.959722 3 1 -0.3267 iter: 9 16:15:09 -4.65 -3.31 -520.949220 3 1 -0.3098 iter: 10 16:16:06 -4.95 -3.28 -520.956589 2 1 -0.3083 iter: 11 16:17:03 -4.75 -3.44 -520.965232 3 1 -0.2672 iter: 12 16:18:00 -4.95 -3.09 -520.954307 3 1 -0.2959 iter: 13 16:18:58 -5.07 -3.54 -520.949541 3 1 -0.2969 iter: 14 16:19:55 -5.29 -3.74 -520.952560 2 1 -0.2962 iter: 15 16:20:53 -5.37 -3.74 -520.952498 2 1 -0.2880 iter: 16 16:21:50 -6.06 -3.72 -520.953603 2 1 -0.2884 iter: 17 16:22:47 -6.12 -3.70 -520.951452 2 1 -0.2967 iter: 18 16:23:44 -6.18 -3.87 -520.954066 2 1 -0.2887 iter: 19 16:24:48 -6.05 -3.65 -520.951084 2 1 -0.2897 iter: 20 16:25:45 -6.54 -4.16 -520.952533 2 1 -0.2910 iter: 21 16:26:42 -6.49 -4.07 -520.950990 2 1 -0.2900 iter: 22 16:27:39 -6.77 -4.19 -520.952068 2 1 -0.2917 iter: 23 16:28:36 -6.67 -4.25 -520.952314 2 1 -0.2874 iter: 24 16:29:33 -6.81 -4.56 -520.952030 2 1 -0.2856 iter: 25 16:30:30 -7.03 -4.63 -520.952505 2 1 -0.2854 iter: 26 16:31:28 -7.29 -4.73 -520.952413 2 1 -0.2841 iter: 27 16:32:25 -7.61 -4.77 -520.952287 2 1 -0.2842 Converged after 27 iterations. Dipole moment: (-54.375502, -50.810421, -0.350844) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.286629) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000984) 1 O ( 0.000000, 0.000000, -0.021513) 2 O ( 0.000000, 0.000000, 0.006543) 3 O ( 0.000000, 0.000000, 0.006540) 4 O ( 0.000000, 0.000000, 0.003617) 5 O ( 0.000000, 0.000000, 0.001285) 6 O ( 0.000000, 0.000000, 0.000537) 7 O ( 0.000000, 0.000000, 0.000536) 8 O ( 0.000000, 0.000000, -0.007415) 9 O ( 0.000000, 0.000000, -0.006973) 10 O ( 0.000000, 0.000000, 0.003756) 11 O ( 0.000000, 0.000000, 0.003772) 12 O ( 0.000000, 0.000000, -0.126761) 13 O ( 0.000000, 0.000000, -0.010598) 14 O ( 0.000000, 0.000000, -0.001497) 15 O ( 0.000000, 0.000000, -0.021552) 16 O ( 0.000000, 0.000000, 0.008330) 17 O ( 0.000000, 0.000000, 0.008326) 18 O ( 0.000000, 0.000000, 0.004254) 19 O ( 0.000000, 0.000000, -0.006648) 20 O ( 0.000000, 0.000000, 0.000771) 21 O ( 0.000000, 0.000000, 0.000770) 22 O ( 0.000000, 0.000000, 0.009535) 23 O ( 0.000000, 0.000000, -0.007175) 24 O ( 0.000000, 0.000000, 0.002548) 25 O ( 0.000000, 0.000000, 0.002643) 26 O ( 0.000000, 0.000000, 0.007052) 27 O ( 0.000000, 0.000000, 0.006942) 28 O ( 0.000000, 0.000000, 0.002575) 29 O ( 0.000000, 0.000000, -0.022417) 30 O ( 0.000000, 0.000000, 0.008859) 31 O ( 0.000000, 0.000000, 0.008858) 32 O ( 0.000000, 0.000000, 0.004400) 33 O ( 0.000000, 0.000000, 0.002151) 34 O ( 0.000000, 0.000000, 0.000997) 35 O ( 0.000000, 0.000000, 0.001001) 36 O ( 0.000000, 0.000000, 0.108356) 37 O ( 0.000000, 0.000000, 0.006813) 38 O ( 0.000000, 0.000000, 0.000953) 39 O ( 0.000000, 0.000000, 0.001028) 40 O ( 0.000000, 0.000000, 0.107008) 41 O ( 0.000000, 0.000000, 0.002213) 42 O ( 0.000000, 0.000000, 0.002097) 43 O ( 0.000000, 0.000000, -0.126445) 44 O ( 0.000000, 0.000000, -0.131478) 45 O ( 0.000000, 0.000000, -0.127550) 46 Ru ( 0.000000, 0.000000, 0.110272) 47 Ru ( 0.000000, 0.000000, -0.507986) 48 Ru ( 0.000000, 0.000000, 0.065058) 49 Ru ( 0.000000, 0.000000, -0.045191) 50 Ru ( 0.000000, 0.000000, 0.010226) 51 Ru ( 0.000000, 0.000000, -0.053343) 52 Ru ( 0.000000, 0.000000, 0.124101) 53 Ru ( 0.000000, 0.000000, -0.436296) 54 Ru ( 0.000000, 0.000000, 0.086425) 55 Ru ( 0.000000, 0.000000, -0.528881) 56 Ru ( 0.000000, 0.000000, 0.066118) 57 Ru ( 0.000000, 0.000000, -0.039840) 58 Ru ( 0.000000, 0.000000, 0.101780) 59 Ru ( 0.000000, 0.000000, 0.047830) 60 Ru ( 0.000000, 0.000000, 0.175019) 61 Ru ( 0.000000, 0.000000, 0.169978) 62 Ru ( 0.000000, 0.000000, -0.515832) 63 Ru ( 0.000000, 0.000000, 0.066196) 64 Ru ( 0.000000, 0.000000, -0.028318) 65 Ru ( 0.000000, 0.000000, -0.105571) 66 Ru ( 0.000000, 0.000000, 0.086991) 67 Ru ( 0.000000, 0.000000, 0.050645) 68 O ( 0.000000, 0.000000, 0.025577) 69 O ( 0.000000, 0.000000, 0.084331) 70 O ( 0.000000, 0.000000, 0.076141) 71 O ( 0.000000, 0.000000, -0.010596) 72 Ni ( 0.000000, 0.000000, 0.330151) 73 Ni ( 0.000000, 0.000000, 0.674909) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.992280 Potential: -548.612392 External: +0.000000 XC: -385.372405 Entropy (-ST): -1.740846 Local: +23.910652 -------------------------- Free energy: -521.822710 Extrapolated: -520.952287 Dipole-layer corrected work functions: 5.657040, 6.721471 eV Spin contamination: 3.073880 electrons Fermi level: -6.18926 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30707 0.25487 -6.31692 0.26063 0 341 -6.24622 0.21289 -6.21546 0.18838 0 342 -6.17805 0.15734 -6.14548 0.13076 0 343 -6.11792 0.10962 -6.14290 0.12872 1 340 -6.22160 0.19339 -6.26224 0.22493 1 341 -6.20322 0.17828 -6.21397 0.18716 1 342 -6.12764 0.11688 -6.20766 0.18196 1 343 -6.09599 0.09413 -6.10034 0.09710 No gap Forces in eV/Ang: 0 O -0.00010 0.05400 -0.36692 1 O 0.00000 -0.02037 0.42001 2 O -0.47458 -0.00329 -0.67276 3 O 0.47466 -0.00325 -0.67268 4 O -0.00103 0.00496 0.00220 5 O -0.00112 -0.01413 0.46291 6 O -0.02248 0.00557 -0.07672 7 O 0.02231 0.00512 -0.07826 8 O -0.00406 -0.48699 -0.37190 9 O -0.00025 0.01623 0.01978 10 O 0.00181 0.12671 0.04658 11 O -0.00425 0.12709 0.04608 12 O -0.02066 -0.33332 -0.18423 13 O 0.03938 -0.14768 -0.04837 14 O -0.00007 -0.03842 -0.38856 15 O 0.00046 0.01723 0.39839 16 O -0.47305 0.00172 -0.66979 17 O 0.47310 0.00175 -0.66977 18 O -0.00073 0.01658 -0.02891 19 O -0.00131 -0.07636 0.37881 20 O -0.04287 -0.00989 -0.04730 21 O 0.04245 -0.00997 -0.04910 22 O -0.00725 -0.00371 0.08396 23 O 0.00205 -0.00443 0.07924 24 O -0.00325 -0.00145 0.03929 25 O 0.00233 -0.00168 0.04279 26 O 0.00874 0.02951 0.12770 27 O -0.00001 0.03277 0.13107 28 O 0.00005 -0.03020 -0.35612 29 O 0.00065 0.00962 0.43380 30 O -0.46585 0.00127 -0.67006 31 O 0.46592 0.00118 -0.66997 32 O -0.00165 -0.00578 0.00080 33 O -0.00273 0.03689 0.40605 34 O -0.03723 0.00129 -0.04790 35 O 0.03698 0.00193 -0.04907 36 O 0.00258 0.23344 -0.00120 37 O -0.00041 -0.01701 0.06821 38 O 0.02031 0.07887 -0.07673 39 O -0.02199 0.07802 -0.07888 40 O -0.00287 0.07037 -0.03934 41 O 0.01671 0.02053 0.04142 42 O -0.02222 0.02337 0.04054 43 O -0.00000 -0.00022 1.48534 44 O 0.00011 0.00532 1.47514 45 O 0.00011 -0.00600 1.48321 46 Ru 0.00001 0.00747 1.65717 47 Ru -0.00019 0.00224 -2.43264 48 Ru -0.00029 0.01145 0.40415 49 Ru 0.00048 0.02964 -0.25864 50 Ru -0.00034 -0.12395 -0.22272 51 Ru 0.00007 0.02966 0.00925 52 Ru -0.00522 0.03505 0.08994 53 Ru -0.00782 0.12632 0.09671 54 Ru 0.00001 -0.00369 1.67369 55 Ru -0.00055 -0.00216 -2.42569 56 Ru -0.00147 -0.03210 0.42736 57 Ru 0.00058 0.05334 -0.31293 58 Ru -0.00145 0.03125 0.13619 59 Ru -0.00098 -0.00568 0.03436 60 Ru 0.00289 0.09859 0.01231 61 Ru 0.00000 -0.00573 1.64227 62 Ru -0.00027 -0.00182 -2.42227 63 Ru -0.00179 0.01277 0.42352 64 Ru 0.00055 -0.06131 -0.33868 65 Ru -0.00121 0.10006 -0.23111 66 Ru -0.00149 0.01744 0.02842 67 Ru 0.00520 0.02504 -0.02724 68 O 0.00102 0.00076 -0.04114 69 O -0.00278 -0.01804 -0.14077 70 O -0.00344 0.00372 0.02763 71 O -0.04970 -0.15110 -0.05381 72 Ni -0.00229 -0.03389 0.11696 73 Ni 0.00199 0.13192 0.02971 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197203 0.003119 20.165598 ( 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 -0.001926 -0.012153 23.354308 ( 0.0000, 0.0000, 0.0000) 9 O 3.196386 0.006131 22.718172 ( 0.0000, 0.0000, 0.0000) 10 O 1.243784 1.566571 21.418791 ( 0.0000, 0.0000, 0.0000) 11 O 5.150110 1.566793 21.418783 ( 0.0000, 0.0000, 0.0000) 12 O -0.009109 0.068606 25.811600 ( 0.0000, 0.0000, 0.0000) 13 O 4.430825 1.557468 24.677163 ( 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 3.196795 3.103174 20.167227 ( 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 -0.002395 3.068396 23.465776 ( 0.0000, 0.0000, 0.0000) 23 O 3.195000 3.100132 22.727050 ( 0.0000, 0.0000, 0.0000) 24 O 1.242834 4.648940 21.410736 ( 0.0000, 0.0000, 0.0000) 25 O 5.149544 4.648149 21.410334 ( 0.0000, 0.0000, 0.0000) 26 O 4.434165 4.691365 24.594127 ( 0.0000, 0.0000, 0.0000) 27 O 1.953902 4.690173 24.592272 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196661 6.218003 20.180074 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003407 6.253429 23.259042 ( 0.0000, 0.0000, 0.0000) 37 O 3.195775 6.214620 22.640718 ( 0.0000, 0.0000, 0.0000) 38 O 1.247708 7.786690 21.406922 ( 0.0000, 0.0000, 0.0000) 39 O 5.144993 7.787242 21.406082 ( 0.0000, 0.0000, 0.0000) 40 O -0.004013 6.211905 25.704566 ( 0.0000, 0.0000, 0.0000) 41 O 4.413654 7.736889 24.581767 ( 0.0000, 0.0000, 0.0000) 42 O 1.974572 7.739862 24.579033 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000935 0.019553 21.422148 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196913 1.551474 21.457879 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194111 -0.033776 24.856305 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003574 1.439711 24.609216 ( 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 -0.001020 3.113213 21.434708 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196104 4.656657 21.447276 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193591 3.148956 24.833833 ( 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 -0.001419 6.222979 21.434628 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196466 7.775238 21.447835 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193685 6.216168 24.927986 ( 0.0000, 0.0000, 0.0000) 68 O 3.181263 6.199657 26.607070 ( 0.0000, 0.0000, 0.0000) 69 O 3.189750 3.154637 26.542269 ( 0.0000, 0.0000, 0.0000) 70 O 3.198768 -0.042751 26.550567 ( 0.0000, 0.0000, 0.0000) 71 O 1.956872 1.555587 24.678752 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003632 7.721891 24.597612 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003621 4.754970 24.546638 ( 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 16:34:36 -2.40 +inf -521.905280 3 1 +0.1928 iter: 2 16:35:33 -1.60 -2.17 -601.029192 36 1 -0.1064 iter: 3 16:36:31 -1.74 -1.25 -521.272914 36 1 -0.0211 iter: 4 16:37:28 -2.66 -2.30 -521.064218 3 1 -0.3247 iter: 5 16:38:25 -3.22 -2.58 -520.981794 3 1 -0.3214 iter: 6 16:39:23 -3.66 -2.83 -520.987894 3 1 -0.3602 iter: 7 16:40:20 -3.59 -2.88 -521.012680 2 1 -0.2622 iter: 8 16:41:17 -4.21 -2.90 -520.965881 2 1 -0.2748 iter: 9 16:42:14 -4.98 -3.26 -520.969553 2 1 -0.2847 iter: 10 16:43:12 -4.96 -3.41 -520.980311 2 1 -0.2760 iter: 11 16:44:09 -5.30 -3.33 -520.969924 3 1 -0.2589 iter: 12 16:45:06 -5.25 -3.56 -520.970426 2 1 -0.2714 iter: 13 16:46:03 -5.35 -3.75 -520.972015 2 1 -0.2690 iter: 14 16:47:00 -5.75 -3.73 -520.970347 2 1 -0.2692 iter: 15 16:47:58 -5.92 -4.05 -520.972669 2 1 -0.2679 iter: 16 16:48:55 -6.46 -3.86 -520.971912 2 1 -0.2667 iter: 17 16:49:53 -6.60 -3.97 -520.971778 2 1 -0.2679 iter: 18 16:50:50 -6.66 -4.19 -520.971267 2 1 -0.2681 iter: 19 16:51:47 -6.97 -4.42 -520.971137 2 1 -0.2675 iter: 20 16:52:44 -6.98 -4.41 -520.971999 2 1 -0.2643 iter: 21 16:53:42 -7.06 -4.17 -520.971322 2 1 -0.2655 iter: 22 16:54:39 -7.39 -4.45 -520.971327 2 1 -0.2649 iter: 23 16:55:36 -7.24 -4.59 -520.971520 2 1 -0.2648 iter: 24 16:56:33 -7.11 -4.57 -520.971420 2 1 -0.2633 iter: 25 16:57:30 -7.32 -4.65 -520.971600 2 1 -0.2624 iter: 26 16:58:28 -7.38 -4.73 -520.972492 2 1 -0.2608 iter: 27 16:59:25 -7.46 -4.36 -520.971682 2 1 -0.2603 Converged after 27 iterations. Dipole moment: (-54.306546, -49.616701, -0.352218) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.262172) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001322) 1 O ( 0.000000, 0.000000, -0.021802) 2 O ( 0.000000, 0.000000, 0.008041) 3 O ( 0.000000, 0.000000, 0.008038) 4 O ( 0.000000, 0.000000, 0.003529) 5 O ( 0.000000, 0.000000, 0.000858) 6 O ( 0.000000, 0.000000, 0.000658) 7 O ( 0.000000, 0.000000, 0.000657) 8 O ( 0.000000, 0.000000, -0.006822) 9 O ( 0.000000, 0.000000, -0.006858) 10 O ( 0.000000, 0.000000, 0.004187) 11 O ( 0.000000, 0.000000, 0.004211) 12 O ( 0.000000, 0.000000, -0.117575) 13 O ( 0.000000, 0.000000, -0.010512) 14 O ( 0.000000, 0.000000, -0.001010) 15 O ( 0.000000, 0.000000, -0.021690) 16 O ( 0.000000, 0.000000, 0.009334) 17 O ( 0.000000, 0.000000, 0.009330) 18 O ( 0.000000, 0.000000, 0.004088) 19 O ( 0.000000, 0.000000, -0.006685) 20 O ( 0.000000, 0.000000, 0.000850) 21 O ( 0.000000, 0.000000, 0.000849) 22 O ( 0.000000, 0.000000, 0.008303) 23 O ( 0.000000, 0.000000, -0.007793) 24 O ( 0.000000, 0.000000, 0.002807) 25 O ( 0.000000, 0.000000, 0.002898) 26 O ( 0.000000, 0.000000, 0.007254) 27 O ( 0.000000, 0.000000, 0.007144) 28 O ( 0.000000, 0.000000, 0.002710) 29 O ( 0.000000, 0.000000, -0.022372) 30 O ( 0.000000, 0.000000, 0.009861) 31 O ( 0.000000, 0.000000, 0.009860) 32 O ( 0.000000, 0.000000, 0.004204) 33 O ( 0.000000, 0.000000, 0.001678) 34 O ( 0.000000, 0.000000, 0.001068) 35 O ( 0.000000, 0.000000, 0.001072) 36 O ( 0.000000, 0.000000, 0.109739) 37 O ( 0.000000, 0.000000, 0.006510) 38 O ( 0.000000, 0.000000, 0.001251) 39 O ( 0.000000, 0.000000, 0.001323) 40 O ( 0.000000, 0.000000, 0.101401) 41 O ( 0.000000, 0.000000, 0.001906) 42 O ( 0.000000, 0.000000, 0.001797) 43 O ( 0.000000, 0.000000, -0.129123) 44 O ( 0.000000, 0.000000, -0.134205) 45 O ( 0.000000, 0.000000, -0.128366) 46 Ru ( 0.000000, 0.000000, 0.133393) 47 Ru ( 0.000000, 0.000000, -0.532730) 48 Ru ( 0.000000, 0.000000, 0.070381) 49 Ru ( 0.000000, 0.000000, -0.050047) 50 Ru ( 0.000000, 0.000000, 0.017322) 51 Ru ( 0.000000, 0.000000, -0.060627) 52 Ru ( 0.000000, 0.000000, 0.119985) 53 Ru ( 0.000000, 0.000000, -0.415174) 54 Ru ( 0.000000, 0.000000, 0.109031) 55 Ru ( 0.000000, 0.000000, -0.533028) 56 Ru ( 0.000000, 0.000000, 0.071657) 57 Ru ( 0.000000, 0.000000, -0.041602) 58 Ru ( 0.000000, 0.000000, 0.107700) 59 Ru ( 0.000000, 0.000000, 0.043879) 60 Ru ( 0.000000, 0.000000, 0.176733) 61 Ru ( 0.000000, 0.000000, 0.175169) 62 Ru ( 0.000000, 0.000000, -0.520585) 63 Ru ( 0.000000, 0.000000, 0.068331) 64 Ru ( 0.000000, 0.000000, -0.032426) 65 Ru ( 0.000000, 0.000000, -0.100815) 66 Ru ( 0.000000, 0.000000, 0.084796) 67 Ru ( 0.000000, 0.000000, 0.048802) 68 O ( 0.000000, 0.000000, 0.024632) 69 O ( 0.000000, 0.000000, 0.085638) 70 O ( 0.000000, 0.000000, 0.073532) 71 O ( 0.000000, 0.000000, -0.010512) 72 Ni ( 0.000000, 0.000000, 0.307586) 73 Ni ( 0.000000, 0.000000, 0.674924) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.549830 Potential: -549.069890 External: +0.000000 XC: -385.500781 Entropy (-ST): -1.738097 Local: +23.918209 -------------------------- Free energy: -521.840731 Extrapolated: -520.971682 Dipole-layer corrected work functions: 5.655961, 6.724560 eV Spin contamination: 3.110913 electrons Fermi level: -6.19026 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30754 0.25455 -6.31917 0.26133 0 341 -6.24342 0.20995 -6.21769 0.18938 0 342 -6.18010 0.15821 -6.14630 0.13061 0 343 -6.12247 0.11224 -6.14046 0.12601 1 340 -6.22306 0.19376 -6.26519 0.22635 1 341 -6.20634 0.18003 -6.21378 0.18618 1 342 -6.13074 0.11848 -6.20590 0.17967 1 343 -6.09799 0.09481 -6.10081 0.09673 No gap Forces in eV/Ang: 0 O -0.00011 0.05948 -0.36619 1 O 0.00001 -0.02164 0.42291 2 O -0.47616 -0.00363 -0.67193 3 O 0.47623 -0.00358 -0.67185 4 O -0.00096 0.01486 0.01201 5 O -0.00113 0.00220 0.42173 6 O -0.02270 0.00537 -0.07596 7 O 0.02253 0.00493 -0.07755 8 O 0.00436 -0.37567 -0.25510 9 O -0.00056 0.01218 0.01393 10 O -0.00234 0.07810 0.04827 11 O -0.00105 0.07862 0.04667 12 O -0.00149 -0.31822 -0.25399 13 O -0.02211 -0.13718 -0.07400 14 O -0.00007 -0.03646 -0.38729 15 O 0.00047 0.01768 0.39924 16 O -0.47240 0.00165 -0.66932 17 O 0.47244 0.00169 -0.66930 18 O -0.00055 0.01910 -0.02405 19 O -0.00138 -0.06483 0.38896 20 O -0.04320 -0.00962 -0.04730 21 O 0.04277 -0.00975 -0.04921 22 O -0.00568 0.04745 -0.08865 23 O 0.00045 -0.00987 0.07551 24 O -0.00075 0.01323 0.04143 25 O 0.00040 0.01349 0.04552 26 O -0.03429 0.04273 0.09434 27 O 0.02589 0.05098 0.08423 28 O 0.00005 -0.03268 -0.35510 29 O 0.00068 0.01039 0.43159 30 O -0.46451 0.00173 -0.66952 31 O 0.46458 0.00163 -0.66943 32 O -0.00142 -0.00963 0.00814 33 O -0.00286 0.03686 0.38025 34 O -0.03776 0.00160 -0.04620 35 O 0.03747 0.00229 -0.04747 36 O -0.00265 0.15924 0.02243 37 O 0.00043 -0.01243 0.07347 38 O 0.04038 0.05236 -0.11093 39 O -0.03997 0.05048 -0.11324 40 O -0.00129 0.08355 0.01112 41 O -0.00039 0.01317 0.03832 42 O -0.00869 0.01636 0.03782 43 O -0.00001 0.00305 1.48671 44 O 0.00011 0.00216 1.47658 45 O 0.00012 -0.00612 1.48873 46 Ru 0.00000 0.00703 1.65635 47 Ru -0.00020 0.00232 -2.43584 48 Ru -0.00032 0.00972 0.40757 49 Ru 0.00047 0.03487 -0.26077 50 Ru -0.00054 -0.10486 -0.17961 51 Ru -0.00016 0.03246 0.02048 52 Ru -0.00717 0.02730 0.07804 53 Ru -0.00693 0.14402 0.26831 54 Ru 0.00000 -0.00297 1.67431 55 Ru -0.00057 -0.00136 -2.42206 56 Ru -0.00153 -0.02979 0.42906 57 Ru 0.00066 0.04143 -0.31541 58 Ru -0.00149 0.03147 0.14005 59 Ru -0.00102 -0.00041 0.03611 60 Ru 0.00241 0.04466 -0.01773 61 Ru -0.00000 -0.00603 1.64168 62 Ru -0.00029 -0.00263 -2.41825 63 Ru -0.00189 0.01218 0.42730 64 Ru 0.00064 -0.06191 -0.36019 65 Ru -0.00102 0.07796 -0.14696 66 Ru -0.00128 0.02318 0.03682 67 Ru 0.00404 0.04051 -0.01205 68 O 0.00154 0.00702 -0.03746 69 O -0.00312 -0.03272 -0.09525 70 O -0.00340 0.00088 0.04753 71 O 0.01269 -0.14122 -0.08111 72 Ni -0.00314 0.00857 0.02609 73 Ni 0.00195 0.01443 0.06342 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197148 0.003596 20.166046 ( 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 -0.001874 -0.031070 23.342663 ( 0.0000, 0.0000, 0.0000) 9 O 3.196368 0.006742 22.718321 ( 0.0000, 0.0000, 0.0000) 10 O 1.243744 1.571985 21.420884 ( 0.0000, 0.0000, 0.0000) 11 O 5.150019 1.572227 21.420837 ( 0.0000, 0.0000, 0.0000) 12 O -0.009650 0.055598 25.802617 ( 0.0000, 0.0000, 0.0000) 13 O 4.433439 1.552447 24.676465 ( 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 3.196762 3.103971 20.166325 ( 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 -0.002733 3.067467 23.477037 ( 0.0000, 0.0000, 0.0000) 23 O 3.195082 3.099860 22.731138 ( 0.0000, 0.0000, 0.0000) 24 O 1.242447 4.649079 21.412507 ( 0.0000, 0.0000, 0.0000) 25 O 5.149879 4.648291 21.412293 ( 0.0000, 0.0000, 0.0000) 26 O 4.436230 4.692402 24.600837 ( 0.0000, 0.0000, 0.0000) 27 O 1.951973 4.691477 24.598829 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196569 6.217831 20.180447 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003456 6.264847 23.255027 ( 0.0000, 0.0000, 0.0000) 37 O 3.195775 6.213880 22.644351 ( 0.0000, 0.0000, 0.0000) 38 O 1.249269 7.789613 21.402558 ( 0.0000, 0.0000, 0.0000) 39 O 5.143377 7.790099 21.401630 ( 0.0000, 0.0000, 0.0000) 40 O -0.004109 6.214747 25.703842 ( 0.0000, 0.0000, 0.0000) 41 O 4.414323 7.737978 24.583761 ( 0.0000, 0.0000, 0.0000) 42 O 1.973580 7.741104 24.581009 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000964 0.017976 21.412627 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196900 1.552705 21.458489 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193847 -0.031799 24.859620 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003853 1.432071 24.602530 ( 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 -0.001088 3.114906 21.439646 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196049 4.656664 21.448861 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193714 3.152002 24.831026 ( 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 -0.001479 6.227137 21.426477 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196393 7.775859 21.449295 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193897 6.217888 24.926650 ( 0.0000, 0.0000, 0.0000) 68 O 3.181327 6.199710 26.605500 ( 0.0000, 0.0000, 0.0000) 69 O 3.189584 3.153372 26.538252 ( 0.0000, 0.0000, 0.0000) 70 O 3.198589 -0.042597 26.552905 ( 0.0000, 0.0000, 0.0000) 71 O 1.953661 1.550351 24.677727 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003742 7.720679 24.602257 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003521 4.763594 24.545618 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:01:36 -2.31 +inf -521.290871 3 1 -0.0789 iter: 2 17:02:33 -2.09 -2.46 -546.443356 3 1 +0.1709 iter: 3 17:03:31 -2.16 -1.41 -521.452016 4 1 +0.1855 iter: 4 17:04:28 -2.91 -2.26 -521.084765 3 1 -0.2135 iter: 5 17:05:25 -3.55 -2.70 -521.022560 3 1 -0.2566 iter: 6 17:06:23 -3.91 -3.00 -520.996918 3 1 -0.3097 iter: 7 17:07:20 -4.24 -3.04 -521.001382 2 1 -0.3184 iter: 8 17:08:17 -4.44 -2.97 -521.001633 2 1 -0.3061 iter: 9 17:09:14 -4.74 -2.95 -520.994955 2 1 -0.2911 iter: 10 17:10:12 -4.93 -3.31 -520.993307 2 1 -0.2639 iter: 11 17:11:09 -5.28 -3.46 -520.994220 2 1 -0.2667 iter: 12 17:12:06 -5.26 -3.39 -520.991298 3 1 -0.2516 iter: 13 17:13:03 -5.10 -3.57 -521.003912 3 1 -0.2481 iter: 14 17:14:00 -5.55 -3.32 -520.996043 2 1 -0.2435 iter: 15 17:14:58 -5.76 -3.63 -520.996180 2 1 -0.2463 iter: 16 17:15:55 -5.74 -3.64 -520.994315 2 1 -0.2450 iter: 17 17:16:52 -5.84 -3.87 -520.994270 2 1 -0.2512 iter: 18 17:17:50 -6.31 -4.07 -520.994317 2 1 -0.2473 iter: 19 17:18:47 -6.61 -4.02 -520.993452 2 1 -0.2467 iter: 20 17:19:44 -6.89 -4.32 -520.994937 2 1 -0.2463 iter: 21 17:20:42 -7.38 -4.06 -520.994444 2 1 -0.2456 iter: 22 17:21:39 -6.90 -4.14 -520.993482 2 1 -0.2463 iter: 23 17:22:36 -6.74 -4.40 -520.993852 2 1 -0.2480 iter: 24 17:23:33 -7.09 -4.44 -520.993748 2 1 -0.2474 iter: 25 17:24:30 -7.42 -4.43 -520.994014 2 1 -0.2463 Converged after 25 iterations. Dipole moment: (-54.232746, -47.403959, -0.351579) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.245035) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001568) 1 O ( 0.000000, 0.000000, -0.021792) 2 O ( 0.000000, 0.000000, 0.008939) 3 O ( 0.000000, 0.000000, 0.008936) 4 O ( 0.000000, 0.000000, 0.003342) 5 O ( 0.000000, 0.000000, 0.000646) 6 O ( 0.000000, 0.000000, 0.000717) 7 O ( 0.000000, 0.000000, 0.000717) 8 O ( 0.000000, 0.000000, -0.005569) 9 O ( 0.000000, 0.000000, -0.006741) 10 O ( 0.000000, 0.000000, 0.004478) 11 O ( 0.000000, 0.000000, 0.004505) 12 O ( 0.000000, 0.000000, -0.108025) 13 O ( 0.000000, 0.000000, -0.010491) 14 O ( 0.000000, 0.000000, -0.000675) 15 O ( 0.000000, 0.000000, -0.021553) 16 O ( 0.000000, 0.000000, 0.009906) 17 O ( 0.000000, 0.000000, 0.009901) 18 O ( 0.000000, 0.000000, 0.003880) 19 O ( 0.000000, 0.000000, -0.006541) 20 O ( 0.000000, 0.000000, 0.000901) 21 O ( 0.000000, 0.000000, 0.000901) 22 O ( 0.000000, 0.000000, 0.007603) 23 O ( 0.000000, 0.000000, -0.008622) 24 O ( 0.000000, 0.000000, 0.002986) 25 O ( 0.000000, 0.000000, 0.003070) 26 O ( 0.000000, 0.000000, 0.007399) 27 O ( 0.000000, 0.000000, 0.007295) 28 O ( 0.000000, 0.000000, 0.002812) 29 O ( 0.000000, 0.000000, -0.022185) 30 O ( 0.000000, 0.000000, 0.010418) 31 O ( 0.000000, 0.000000, 0.010417) 32 O ( 0.000000, 0.000000, 0.004010) 33 O ( 0.000000, 0.000000, 0.001267) 34 O ( 0.000000, 0.000000, 0.001112) 35 O ( 0.000000, 0.000000, 0.001116) 36 O ( 0.000000, 0.000000, 0.110640) 37 O ( 0.000000, 0.000000, 0.006071) 38 O ( 0.000000, 0.000000, 0.001362) 39 O ( 0.000000, 0.000000, 0.001428) 40 O ( 0.000000, 0.000000, 0.096271) 41 O ( 0.000000, 0.000000, 0.001600) 42 O ( 0.000000, 0.000000, 0.001495) 43 O ( 0.000000, 0.000000, -0.130288) 44 O ( 0.000000, 0.000000, -0.135576) 45 O ( 0.000000, 0.000000, -0.128837) 46 Ru ( 0.000000, 0.000000, 0.147530) 47 Ru ( 0.000000, 0.000000, -0.544717) 48 Ru ( 0.000000, 0.000000, 0.073227) 49 Ru ( 0.000000, 0.000000, -0.052036) 50 Ru ( 0.000000, 0.000000, 0.020961) 51 Ru ( 0.000000, 0.000000, -0.067608) 52 Ru ( 0.000000, 0.000000, 0.115672) 53 Ru ( 0.000000, 0.000000, -0.390862) 54 Ru ( 0.000000, 0.000000, 0.123135) 55 Ru ( 0.000000, 0.000000, -0.536545) 56 Ru ( 0.000000, 0.000000, 0.074809) 57 Ru ( 0.000000, 0.000000, -0.042325) 58 Ru ( 0.000000, 0.000000, 0.112552) 59 Ru ( 0.000000, 0.000000, 0.038399) 60 Ru ( 0.000000, 0.000000, 0.180493) 61 Ru ( 0.000000, 0.000000, 0.178118) 62 Ru ( 0.000000, 0.000000, -0.523512) 63 Ru ( 0.000000, 0.000000, 0.070076) 64 Ru ( 0.000000, 0.000000, -0.034539) 65 Ru ( 0.000000, 0.000000, -0.095413) 66 Ru ( 0.000000, 0.000000, 0.082295) 67 Ru ( 0.000000, 0.000000, 0.047404) 68 O ( 0.000000, 0.000000, 0.024051) 69 O ( 0.000000, 0.000000, 0.088105) 70 O ( 0.000000, 0.000000, 0.070892) 71 O ( 0.000000, 0.000000, -0.010493) 72 Ni ( 0.000000, 0.000000, 0.282909) 73 Ni ( 0.000000, 0.000000, 0.672555) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.634040 Potential: -549.135062 External: +0.000000 XC: -385.555250 Entropy (-ST): -1.733367 Local: +23.928941 -------------------------- Free energy: -521.860697 Extrapolated: -520.994014 Dipole-layer corrected work functions: 5.655786, 6.722448 eV Spin contamination: 3.113796 electrons Fermi level: -6.18912 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30488 0.25363 -6.31934 0.26207 0 341 -6.23996 0.20815 -6.21779 0.19040 0 342 -6.18115 0.16003 -6.14372 0.12947 0 343 -6.12303 0.11352 -6.13702 0.12421 1 340 -6.22239 0.19414 -6.26719 0.22861 1 341 -6.20659 0.18119 -6.21238 0.18596 1 342 -6.13122 0.11972 -6.20238 0.17770 1 343 -6.09761 0.09532 -6.09854 0.09596 No gap Forces in eV/Ang: 0 O -0.00012 0.06390 -0.36362 1 O 0.00002 -0.02251 0.42728 2 O -0.47646 -0.00403 -0.67163 3 O 0.47654 -0.00397 -0.67155 4 O -0.00097 0.03206 0.02648 5 O -0.00116 0.02276 0.36354 6 O -0.02332 0.00517 -0.07540 7 O 0.02313 0.00475 -0.07707 8 O -0.00159 -0.16915 -0.12044 9 O -0.00088 0.00064 -0.00817 10 O -0.01116 0.00811 0.04644 11 O 0.01027 0.00631 0.04282 12 O 0.00636 -0.25558 -0.22124 13 O -0.07270 -0.10606 -0.07367 14 O -0.00008 -0.03292 -0.38526 15 O 0.00048 0.01724 0.40009 16 O -0.47227 0.00193 -0.66935 17 O 0.47232 0.00197 -0.66932 18 O -0.00019 0.02113 -0.00954 19 O -0.00154 -0.05275 0.41215 20 O -0.04326 -0.00868 -0.04833 21 O 0.04282 -0.00887 -0.05043 22 O -0.00385 0.07794 -0.15672 23 O 0.00052 -0.01775 0.07020 24 O 0.00131 0.02915 0.04353 25 O -0.00092 0.02989 0.04849 26 O -0.05060 0.05923 0.07940 27 O 0.03713 0.06129 0.05263 28 O 0.00005 -0.03540 -0.35292 29 O 0.00071 0.01147 0.43305 30 O -0.46379 0.00197 -0.66954 31 O 0.46386 0.00186 -0.66944 32 O -0.00096 -0.01292 0.02033 33 O -0.00301 0.03702 0.34976 34 O -0.03982 0.00168 -0.04358 35 O 0.03951 0.00242 -0.04498 36 O -0.00736 0.07935 0.02477 37 O 0.00331 0.00058 0.09085 38 O 0.05718 0.01393 -0.15799 39 O -0.05820 0.01201 -0.16100 40 O 0.00251 0.08233 0.06867 41 O -0.02221 0.00710 0.03464 42 O 0.00894 0.01182 0.03474 43 O -0.00002 0.00439 1.48533 44 O 0.00012 0.00106 1.47498 45 O 0.00013 -0.00639 1.48921 46 Ru 0.00001 0.00674 1.65513 47 Ru -0.00021 0.00229 -2.43859 48 Ru -0.00036 0.00737 0.41385 49 Ru 0.00045 0.05071 -0.26753 50 Ru -0.00076 -0.03196 -0.06619 51 Ru -0.00110 0.02587 0.03217 52 Ru -0.00924 0.01446 0.04419 53 Ru -0.00587 0.02107 0.23048 54 Ru -0.00000 -0.00229 1.67464 55 Ru -0.00060 -0.00091 -2.42236 56 Ru -0.00161 -0.02629 0.42907 57 Ru 0.00079 0.01928 -0.31880 58 Ru -0.00110 0.03292 0.11922 59 Ru -0.00089 0.01294 0.03193 60 Ru -0.00200 -0.02770 -0.05828 61 Ru -0.00000 -0.00633 1.64120 62 Ru -0.00031 -0.00290 -2.41749 63 Ru -0.00203 0.01112 0.43565 64 Ru 0.00070 -0.06173 -0.39452 65 Ru 0.00023 0.02671 -0.00099 66 Ru -0.00051 0.01600 0.03860 67 Ru -0.00161 0.04520 -0.00456 68 O 0.00208 0.01655 -0.00493 69 O -0.00416 -0.06228 -0.03574 70 O -0.00352 -0.00387 0.07139 71 O 0.06105 -0.10633 -0.07459 72 Ni -0.00357 0.05226 -0.11640 73 Ni 0.00101 -0.07815 0.06529 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197074 0.004815 20.167095 ( 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 -0.001938 -0.052194 23.329066 ( 0.0000, 0.0000, 0.0000) 9 O 3.196331 0.007289 22.718189 ( 0.0000, 0.0000, 0.0000) 10 O 1.243426 1.577133 21.423894 ( 0.0000, 0.0000, 0.0000) 11 O 5.150212 1.577339 21.423722 ( 0.0000, 0.0000, 0.0000) 12 O -0.010071 0.037780 25.789648 ( 0.0000, 0.0000, 0.0000) 13 O 4.434280 1.545410 24.674253 ( 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 3.196728 3.105203 20.165307 ( 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 -0.003138 3.068283 23.484515 ( 0.0000, 0.0000, 0.0000) 23 O 3.195180 3.099186 22.736571 ( 0.0000, 0.0000, 0.0000) 24 O 1.242113 4.649885 21.415165 ( 0.0000, 0.0000, 0.0000) 25 O 5.150173 4.649117 21.415245 ( 0.0000, 0.0000, 0.0000) 26 O 4.437143 4.694754 24.609044 ( 0.0000, 0.0000, 0.0000) 27 O 1.950945 4.694068 24.606260 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196463 6.217376 20.181288 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003664 6.277341 23.251719 ( 0.0000, 0.0000, 0.0000) 37 O 3.195862 6.213244 22.649902 ( 0.0000, 0.0000, 0.0000) 38 O 1.252027 7.792611 21.394773 ( 0.0000, 0.0000, 0.0000) 39 O 5.140525 7.792995 21.393690 ( 0.0000, 0.0000, 0.0000) 40 O -0.004129 6.219226 25.704775 ( 0.0000, 0.0000, 0.0000) 41 O 4.414415 7.739169 24.586422 ( 0.0000, 0.0000, 0.0000) 42 O 1.972877 7.742552 24.583657 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001008 0.016042 21.402549 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196859 1.554403 21.459801 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193387 -0.029642 24.863641 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004249 1.424691 24.600488 ( 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 -0.001175 3.117254 21.446883 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195978 4.657010 21.451048 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193762 3.154123 24.827040 ( 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 -0.001524 6.231495 21.419139 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196316 7.776743 21.451516 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194034 6.220481 24.925270 ( 0.0000, 0.0000, 0.0000) 68 O 3.181435 6.200158 26.604049 ( 0.0000, 0.0000, 0.0000) 69 O 3.189330 3.150678 26.533703 ( 0.0000, 0.0000, 0.0000) 70 O 3.198340 -0.042552 26.556742 ( 0.0000, 0.0000, 0.0000) 71 O 1.951980 1.543130 24.675230 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.003925 7.720749 24.603669 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003409 4.770002 24.546003 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:26:42 -2.26 +inf -521.242288 3 1 -0.1137 iter: 2 17:27:40 -2.21 -2.52 -538.747080 4 1 +0.1340 iter: 3 17:28:37 -2.29 -1.47 -521.302273 3 1 +0.0427 iter: 4 17:29:35 -3.02 -2.36 -521.091063 3 1 -0.2569 iter: 5 17:30:32 -3.62 -2.76 -521.058886 3 1 -0.2563 iter: 6 17:31:29 -4.00 -2.88 -521.012571 2 1 -0.3012 iter: 7 17:32:27 -4.36 -3.07 -521.015828 2 1 -0.3112 iter: 8 17:33:24 -4.51 -3.02 -521.017754 2 1 -0.2905 iter: 9 17:34:21 -4.73 -2.90 -521.014257 2 1 -0.2885 iter: 10 17:35:19 -4.85 -3.39 -521.015490 2 1 -0.2582 iter: 11 17:36:16 -5.27 -3.44 -521.010543 2 1 -0.2458 iter: 12 17:37:13 -5.21 -3.56 -521.010164 2 1 -0.2682 iter: 13 17:38:10 -4.97 -3.22 -521.016677 3 1 -0.2538 iter: 14 17:39:07 -5.33 -3.39 -521.014896 3 1 -0.2552 iter: 15 17:40:05 -5.56 -3.54 -521.007219 3 1 -0.2503 iter: 16 17:41:02 -5.50 -3.66 -521.012434 3 1 -0.2558 iter: 17 17:41:59 -5.65 -3.76 -521.011456 2 1 -0.2530 iter: 18 17:42:57 -6.29 -3.91 -521.010806 2 1 -0.2543 iter: 19 17:43:54 -6.77 -4.06 -521.010746 2 1 -0.2540 iter: 20 17:44:51 -6.69 -4.09 -521.009905 2 1 -0.2572 iter: 21 17:45:49 -6.96 -4.17 -521.010391 2 1 -0.2567 iter: 22 17:46:46 -6.93 -4.36 -521.009548 2 1 -0.2561 iter: 23 17:47:43 -6.97 -4.27 -521.011157 2 1 -0.2570 iter: 24 17:48:40 -7.00 -4.31 -521.010313 2 1 -0.2565 iter: 25 17:49:37 -7.01 -4.70 -521.010120 2 1 -0.2577 iter: 26 17:50:35 -7.39 -4.55 -521.010296 2 1 -0.2580 iter: 27 17:51:32 -7.87 -4.74 -521.010189 2 1 -0.2584 Converged after 27 iterations. Dipole moment: (-54.142992, -44.581893, -0.350782) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.253763) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001875) 1 O ( 0.000000, 0.000000, -0.022057) 2 O ( 0.000000, 0.000000, 0.009664) 3 O ( 0.000000, 0.000000, 0.009660) 4 O ( 0.000000, 0.000000, 0.003096) 5 O ( 0.000000, 0.000000, 0.000468) 6 O ( 0.000000, 0.000000, 0.000742) 7 O ( 0.000000, 0.000000, 0.000744) 8 O ( 0.000000, 0.000000, -0.004028) 9 O ( 0.000000, 0.000000, -0.006500) 10 O ( 0.000000, 0.000000, 0.004701) 11 O ( 0.000000, 0.000000, 0.004732) 12 O ( 0.000000, 0.000000, -0.097656) 13 O ( 0.000000, 0.000000, -0.010345) 14 O ( 0.000000, 0.000000, -0.000334) 15 O ( 0.000000, 0.000000, -0.021688) 16 O ( 0.000000, 0.000000, 0.010380) 17 O ( 0.000000, 0.000000, 0.010376) 18 O ( 0.000000, 0.000000, 0.003650) 19 O ( 0.000000, 0.000000, -0.006422) 20 O ( 0.000000, 0.000000, 0.000929) 21 O ( 0.000000, 0.000000, 0.000929) 22 O ( 0.000000, 0.000000, 0.007444) 23 O ( 0.000000, 0.000000, -0.009511) 24 O ( 0.000000, 0.000000, 0.003093) 25 O ( 0.000000, 0.000000, 0.003172) 26 O ( 0.000000, 0.000000, 0.007435) 27 O ( 0.000000, 0.000000, 0.007336) 28 O ( 0.000000, 0.000000, 0.002991) 29 O ( 0.000000, 0.000000, -0.022311) 30 O ( 0.000000, 0.000000, 0.010856) 31 O ( 0.000000, 0.000000, 0.010856) 32 O ( 0.000000, 0.000000, 0.003752) 33 O ( 0.000000, 0.000000, 0.000763) 34 O ( 0.000000, 0.000000, 0.001144) 35 O ( 0.000000, 0.000000, 0.001148) 36 O ( 0.000000, 0.000000, 0.111017) 37 O ( 0.000000, 0.000000, 0.005467) 38 O ( 0.000000, 0.000000, 0.001372) 39 O ( 0.000000, 0.000000, 0.001437) 40 O ( 0.000000, 0.000000, 0.093422) 41 O ( 0.000000, 0.000000, 0.001277) 42 O ( 0.000000, 0.000000, 0.001176) 43 O ( 0.000000, 0.000000, -0.131300) 44 O ( 0.000000, 0.000000, -0.136959) 45 O ( 0.000000, 0.000000, -0.129549) 46 Ru ( 0.000000, 0.000000, 0.157644) 47 Ru ( 0.000000, 0.000000, -0.553390) 48 Ru ( 0.000000, 0.000000, 0.075058) 49 Ru ( 0.000000, 0.000000, -0.052681) 50 Ru ( 0.000000, 0.000000, 0.022841) 51 Ru ( 0.000000, 0.000000, -0.074894) 52 Ru ( 0.000000, 0.000000, 0.106527) 53 Ru ( 0.000000, 0.000000, -0.361826) 54 Ru ( 0.000000, 0.000000, 0.134123) 55 Ru ( 0.000000, 0.000000, -0.540738) 56 Ru ( 0.000000, 0.000000, 0.077096) 57 Ru ( 0.000000, 0.000000, -0.042940) 58 Ru ( 0.000000, 0.000000, 0.117543) 59 Ru ( 0.000000, 0.000000, 0.031387) 60 Ru ( 0.000000, 0.000000, 0.180031) 61 Ru ( 0.000000, 0.000000, 0.179410) 62 Ru ( 0.000000, 0.000000, -0.526059) 63 Ru ( 0.000000, 0.000000, 0.071780) 64 Ru ( 0.000000, 0.000000, -0.036146) 65 Ru ( 0.000000, 0.000000, -0.090201) 66 Ru ( 0.000000, 0.000000, 0.079991) 67 Ru ( 0.000000, 0.000000, 0.044520) 68 O ( 0.000000, 0.000000, 0.022708) 69 O ( 0.000000, 0.000000, 0.088401) 70 O ( 0.000000, 0.000000, 0.065711) 71 O ( 0.000000, 0.000000, -0.010347) 72 Ni ( 0.000000, 0.000000, 0.252118) 73 Ni ( 0.000000, 0.000000, 0.670441) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.379643 Potential: -548.926601 External: +0.000000 XC: -385.541136 Entropy (-ST): -1.728372 Local: +23.942092 -------------------------- Free energy: -521.874375 Extrapolated: -521.010189 Dipole-layer corrected work functions: 5.656310, 6.720554 eV Spin contamination: 3.077348 electrons Fermi level: -6.18843 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.30177 0.25216 -6.31949 0.26254 0 341 -6.23681 0.20622 -6.21835 0.19141 0 342 -6.18233 0.16158 -6.14147 0.12824 0 343 -6.12310 0.11408 -6.13603 0.12397 1 340 -6.22159 0.19405 -6.27073 0.23162 1 341 -6.20616 0.18140 -6.21239 0.18653 1 342 -6.13146 0.12044 -6.19990 0.17621 1 343 -6.09652 0.09504 -6.09704 0.09540 No gap Forces in eV/Ang: 0 O -0.00012 0.06668 -0.36391 1 O 0.00003 -0.02291 0.43169 2 O -0.47682 -0.00434 -0.67179 3 O 0.47691 -0.00427 -0.67170 4 O -0.00122 0.04947 0.03745 5 O -0.00108 0.04614 0.28954 6 O -0.02376 0.00537 -0.07588 7 O 0.02354 0.00498 -0.07763 8 O -0.01004 0.11454 0.07575 9 O -0.00141 -0.01607 -0.03453 10 O -0.02260 -0.07107 0.02635 11 O 0.02238 -0.07342 0.02384 12 O 0.03448 -0.24387 -0.15078 13 O -0.09065 -0.04494 -0.03886 14 O -0.00007 -0.02877 -0.38504 15 O 0.00050 0.01619 0.40023 16 O -0.47271 0.00214 -0.66990 17 O 0.47277 0.00218 -0.66987 18 O 0.00048 0.02055 0.01136 19 O -0.00173 -0.04142 0.44435 20 O -0.04250 -0.00735 -0.05104 21 O 0.04203 -0.00760 -0.05330 22 O -0.00520 0.07428 -0.18849 23 O 0.00297 -0.02414 0.05505 24 O 0.00609 0.04034 0.03834 25 O -0.00374 0.04043 0.04173 26 O -0.03156 0.06376 0.06493 27 O 0.03305 0.06338 0.04381 28 O 0.00005 -0.03704 -0.35379 29 O 0.00075 0.01274 0.43518 30 O -0.46378 0.00219 -0.66997 31 O 0.46386 0.00207 -0.66987 32 O 0.00007 -0.01521 0.02331 33 O -0.00311 0.03355 0.31418 34 O -0.04268 0.00183 -0.04069 35 O 0.04232 0.00261 -0.04222 36 O 0.00084 -0.00549 0.01384 37 O 0.00756 0.02694 0.08757 38 O 0.05478 -0.02510 -0.16358 39 O -0.05270 -0.02950 -0.15970 40 O 0.00351 0.05860 0.09457 41 O -0.03390 0.01221 0.02846 42 O 0.01766 0.01899 0.03006 43 O -0.00003 0.00527 1.48418 44 O 0.00013 0.00055 1.47348 45 O 0.00013 -0.00688 1.48898 46 Ru 0.00002 0.00664 1.65229 47 Ru -0.00021 0.00225 -2.44268 48 Ru -0.00041 0.00566 0.42535 49 Ru 0.00040 0.07448 -0.27648 50 Ru -0.00058 0.02319 0.04539 51 Ru -0.00114 0.01519 0.02828 52 Ru -0.01043 -0.00267 0.04125 53 Ru -0.00434 -0.12499 0.04906 54 Ru -0.00001 -0.00177 1.67293 55 Ru -0.00062 -0.00103 -2.42569 56 Ru -0.00169 -0.02176 0.43016 57 Ru 0.00092 -0.00906 -0.32066 58 Ru -0.00074 0.02736 0.07129 59 Ru -0.00018 0.02579 0.01933 60 Ru -0.00619 -0.05839 -0.07544 61 Ru -0.00001 -0.00660 1.63955 62 Ru -0.00033 -0.00263 -2.41930 63 Ru -0.00222 0.00884 0.44951 64 Ru 0.00071 -0.06376 -0.42719 65 Ru 0.00078 -0.01256 0.09729 66 Ru 0.00036 0.00436 0.01713 67 Ru -0.00748 0.03138 0.02391 68 O 0.00203 0.02750 0.02306 69 O -0.00418 -0.09641 -0.00190 70 O -0.00339 -0.00772 0.05598 71 O 0.09122 -0.03537 -0.02898 72 Ni -0.00392 0.05414 -0.23415 73 Ni -0.00123 -0.10553 0.06277 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197012 0.006357 20.168304 ( 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 -0.002177 -0.061657 23.322721 ( 0.0000, 0.0000, 0.0000) 9 O 3.196285 0.007293 22.717564 ( 0.0000, 0.0000, 0.0000) 10 O 1.242846 1.578600 21.425966 ( 0.0000, 0.0000, 0.0000) 11 O 5.150716 1.578749 21.425690 ( 0.0000, 0.0000, 0.0000) 12 O -0.009645 0.023298 25.779927 ( 0.0000, 0.0000, 0.0000) 13 O 4.433000 1.540657 24.672217 ( 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 3.196719 3.106238 20.164929 ( 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 -0.003458 3.070147 23.484135 ( 0.0000, 0.0000, 0.0000) 23 O 3.195292 3.098387 22.740434 ( 0.0000, 0.0000, 0.0000) 24 O 1.242082 4.651038 21.417292 ( 0.0000, 0.0000, 0.0000) 25 O 5.150231 4.650278 21.417583 ( 0.0000, 0.0000, 0.0000) 26 O 4.436903 4.697210 24.614532 ( 0.0000, 0.0000, 0.0000) 27 O 1.951213 4.696652 24.611020 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196410 6.216839 20.182113 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003716 6.283830 23.250642 ( 0.0000, 0.0000, 0.0000) 37 O 3.196048 6.213422 22.654394 ( 0.0000, 0.0000, 0.0000) 38 O 1.254422 7.793828 21.387742 ( 0.0000, 0.0000, 0.0000) 39 O 5.138129 7.794073 21.386664 ( 0.0000, 0.0000, 0.0000) 40 O -0.004086 6.222729 25.706851 ( 0.0000, 0.0000, 0.0000) 41 O 4.413866 7.740037 24.588362 ( 0.0000, 0.0000, 0.0000) 42 O 1.972807 7.743682 24.585619 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001041 0.014904 21.397864 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196820 1.555610 21.460981 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192950 -0.028585 24.866732 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004550 1.419994 24.601479 ( 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 -0.001236 3.118974 21.452194 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195938 4.657636 21.452568 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193678 3.154427 24.823922 ( 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 -0.001536 6.233688 21.416616 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196281 7.777324 21.452968 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193975 6.222367 24.925039 ( 0.0000, 0.0000, 0.0000) 68 O 3.181528 6.200909 26.603632 ( 0.0000, 0.0000, 0.0000) 69 O 3.189124 3.147489 26.530911 ( 0.0000, 0.0000, 0.0000) 70 O 3.198147 -0.042667 26.559641 ( 0.0000, 0.0000, 0.0000) 71 O 1.952866 1.538472 24.673239 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004096 7.721677 24.600224 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003374 4.771271 24.547671 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:53:43 -2.64 +inf -521.482536 3 1 +0.0142 iter: 2 17:54:41 -1.94 -2.32 -565.405759 3 1 +0.0381 iter: 3 17:55:38 -2.01 -1.33 -521.074885 4 1 -0.0510 iter: 4 17:56:35 -2.98 -2.59 -521.024031 3 1 -0.2282 iter: 5 17:57:32 -3.54 -3.06 -521.018626 3 1 -0.3003 iter: 6 17:58:30 -3.82 -2.93 -521.025556 3 1 -0.3379 iter: 7 17:59:27 -4.00 -3.15 -521.017005 3 1 -0.2563 iter: 8 18:00:24 -4.45 -3.08 -521.020088 3 1 -0.2770 iter: 9 18:01:22 -5.08 -3.51 -521.017793 3 1 -0.2799 iter: 10 18:02:19 -5.16 -3.54 -521.025324 2 1 -0.2753 iter: 11 18:03:16 -5.59 -3.43 -521.017846 2 1 -0.2769 iter: 12 18:04:13 -5.49 -3.61 -521.020026 2 1 -0.2838 iter: 13 18:05:10 -5.76 -3.85 -521.018830 2 1 -0.2879 iter: 14 18:06:08 -5.75 -3.80 -521.017409 2 1 -0.2753 iter: 15 18:07:05 -5.71 -3.74 -521.018344 3 1 -0.2792 iter: 16 18:08:02 -5.98 -4.19 -521.020357 2 1 -0.2797 iter: 17 18:08:59 -6.55 -3.91 -521.018645 2 1 -0.2799 iter: 18 18:09:57 -6.71 -4.29 -521.019147 2 1 -0.2830 iter: 19 18:10:54 -7.29 -4.35 -521.019059 2 1 -0.2831 iter: 20 18:11:51 -7.09 -4.38 -521.018948 2 1 -0.2849 iter: 21 18:12:49 -7.23 -4.47 -521.019009 2 1 -0.2853 iter: 22 18:13:46 -7.30 -4.64 -521.019828 2 1 -0.2870 iter: 23 18:14:43 -7.41 -4.41 -521.018846 2 1 -0.2876 Converged after 23 iterations. Dipole moment: (-54.114709, -42.833766, -0.350680) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.280860) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002067) 1 O ( 0.000000, 0.000000, -0.022089) 2 O ( 0.000000, 0.000000, 0.009951) 3 O ( 0.000000, 0.000000, 0.009947) 4 O ( 0.000000, 0.000000, 0.002767) 5 O ( 0.000000, 0.000000, 0.000337) 6 O ( 0.000000, 0.000000, 0.000764) 7 O ( 0.000000, 0.000000, 0.000767) 8 O ( 0.000000, 0.000000, -0.003383) 9 O ( 0.000000, 0.000000, -0.006055) 10 O ( 0.000000, 0.000000, 0.004709) 11 O ( 0.000000, 0.000000, 0.004744) 12 O ( 0.000000, 0.000000, -0.090409) 13 O ( 0.000000, 0.000000, -0.009872) 14 O ( 0.000000, 0.000000, -0.000098) 15 O ( 0.000000, 0.000000, -0.021668) 16 O ( 0.000000, 0.000000, 0.010511) 17 O ( 0.000000, 0.000000, 0.010507) 18 O ( 0.000000, 0.000000, 0.003320) 19 O ( 0.000000, 0.000000, -0.006282) 20 O ( 0.000000, 0.000000, 0.000950) 21 O ( 0.000000, 0.000000, 0.000949) 22 O ( 0.000000, 0.000000, 0.007726) 23 O ( 0.000000, 0.000000, -0.009724) 24 O ( 0.000000, 0.000000, 0.003009) 25 O ( 0.000000, 0.000000, 0.003080) 26 O ( 0.000000, 0.000000, 0.007491) 27 O ( 0.000000, 0.000000, 0.007387) 28 O ( 0.000000, 0.000000, 0.003078) 29 O ( 0.000000, 0.000000, -0.022259) 30 O ( 0.000000, 0.000000, 0.010937) 31 O ( 0.000000, 0.000000, 0.010936) 32 O ( 0.000000, 0.000000, 0.003413) 33 O ( 0.000000, 0.000000, 0.000479) 34 O ( 0.000000, 0.000000, 0.001170) 35 O ( 0.000000, 0.000000, 0.001175) 36 O ( 0.000000, 0.000000, 0.109674) 37 O ( 0.000000, 0.000000, 0.005025) 38 O ( 0.000000, 0.000000, 0.001243) 39 O ( 0.000000, 0.000000, 0.001309) 40 O ( 0.000000, 0.000000, 0.090352) 41 O ( 0.000000, 0.000000, 0.001101) 42 O ( 0.000000, 0.000000, 0.001010) 43 O ( 0.000000, 0.000000, -0.131208) 44 O ( 0.000000, 0.000000, -0.137112) 45 O ( 0.000000, 0.000000, -0.129387) 46 Ru ( 0.000000, 0.000000, 0.161616) 47 Ru ( 0.000000, 0.000000, -0.555314) 48 Ru ( 0.000000, 0.000000, 0.075593) 49 Ru ( 0.000000, 0.000000, -0.052441) 50 Ru ( 0.000000, 0.000000, 0.023005) 51 Ru ( 0.000000, 0.000000, -0.079833) 52 Ru ( 0.000000, 0.000000, 0.097271) 53 Ru ( 0.000000, 0.000000, -0.337652) 54 Ru ( 0.000000, 0.000000, 0.139546) 55 Ru ( 0.000000, 0.000000, -0.540944) 56 Ru ( 0.000000, 0.000000, 0.078022) 57 Ru ( 0.000000, 0.000000, -0.043005) 58 Ru ( 0.000000, 0.000000, 0.119928) 59 Ru ( 0.000000, 0.000000, 0.025427) 60 Ru ( 0.000000, 0.000000, 0.176721) 61 Ru ( 0.000000, 0.000000, 0.178024) 62 Ru ( 0.000000, 0.000000, -0.524620) 63 Ru ( 0.000000, 0.000000, 0.072564) 64 Ru ( 0.000000, 0.000000, -0.036745) 65 Ru ( 0.000000, 0.000000, -0.086616) 66 Ru ( 0.000000, 0.000000, 0.078305) 67 Ru ( 0.000000, 0.000000, 0.041271) 68 O ( 0.000000, 0.000000, 0.020951) 69 O ( 0.000000, 0.000000, 0.086818) 70 O ( 0.000000, 0.000000, 0.060347) 71 O ( 0.000000, 0.000000, -0.009868) 72 Ni ( 0.000000, 0.000000, 0.225431) 73 Ni ( 0.000000, 0.000000, 0.666627) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.894421 Potential: -548.505888 External: +0.000000 XC: -385.493016 Entropy (-ST): -1.726053 Local: +23.948665 -------------------------- Free energy: -521.881872 Extrapolated: -521.018846 Dipole-layer corrected work functions: 5.656292, 6.720226 eV Spin contamination: 3.013131 electrons Fermi level: -6.18826 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29933 0.25075 -6.32063 0.26327 0 341 -6.23419 0.20429 -6.21837 0.19157 0 342 -6.18236 0.16176 -6.14037 0.12750 0 343 -6.12296 0.11411 -6.13718 0.12501 1 340 -6.22071 0.19347 -6.27341 0.23363 1 341 -6.20549 0.18099 -6.21316 0.18731 1 342 -6.13113 0.12032 -6.19913 0.17572 1 343 -6.09478 0.09398 -6.09710 0.09556 No gap Forces in eV/Ang: 0 O -0.00010 0.06754 -0.36244 1 O 0.00004 -0.02294 0.43346 2 O -0.47686 -0.00444 -0.67157 3 O 0.47694 -0.00437 -0.67148 4 O -0.00107 0.05617 0.03657 5 O -0.00106 0.06307 0.24208 6 O -0.02420 0.00502 -0.07601 7 O 0.02394 0.00467 -0.07779 8 O -0.01362 0.29890 0.15428 9 O -0.00186 -0.02568 -0.04354 10 O -0.02962 -0.09177 0.01172 11 O 0.02776 -0.09383 0.00917 12 O 0.04659 -0.15063 -0.05070 13 O -0.05713 -0.01891 -0.01644 14 O -0.00008 -0.02653 -0.38729 15 O 0.00049 0.01534 0.40025 16 O -0.47287 0.00212 -0.66991 17 O 0.47294 0.00217 -0.66987 18 O 0.00069 0.01566 0.02908 19 O -0.00186 -0.03502 0.47764 20 O -0.04151 -0.00588 -0.05329 21 O 0.04106 -0.00619 -0.05570 22 O -0.00319 0.03350 -0.12280 23 O 0.00556 -0.01751 0.04622 24 O 0.00841 0.03833 0.03397 25 O -0.00431 0.03840 0.03303 26 O -0.00370 0.04509 0.03034 27 O 0.01060 0.04208 0.01608 28 O 0.00005 -0.03727 -0.35387 29 O 0.00076 0.01367 0.43613 30 O -0.46393 0.00234 -0.67008 31 O 0.46400 0.00221 -0.66997 32 O 0.00111 -0.01205 0.01905 33 O -0.00315 0.02773 0.29398 34 O -0.04529 0.00225 -0.03866 35 O 0.04490 0.00302 -0.04031 36 O 0.00457 -0.10678 0.00083 37 O 0.00408 0.04668 0.04858 38 O 0.02258 -0.04504 -0.10269 39 O -0.01480 -0.04501 -0.09747 40 O -0.00019 0.03605 0.06706 41 O -0.03638 0.02061 0.01083 42 O 0.02045 0.02536 0.01251 43 O -0.00005 0.00559 1.48658 44 O 0.00013 0.00028 1.47571 45 O 0.00013 -0.00713 1.49205 46 Ru 0.00003 0.00668 1.65305 47 Ru -0.00021 0.00183 -2.44350 48 Ru -0.00044 0.00681 0.43669 49 Ru 0.00036 0.08588 -0.27888 50 Ru -0.00070 0.05297 0.08672 51 Ru -0.00075 0.01154 0.01547 52 Ru -0.00757 -0.02178 0.03831 53 Ru -0.00258 -0.16175 -0.09400 54 Ru -0.00000 -0.00152 1.67458 55 Ru -0.00062 -0.00118 -2.42650 56 Ru -0.00167 -0.01840 0.43219 57 Ru 0.00093 -0.02250 -0.31863 58 Ru -0.00039 0.01127 0.02018 59 Ru 0.00098 0.03170 0.01952 60 Ru -0.00539 -0.04717 -0.05861 61 Ru -0.00001 -0.00682 1.64142 62 Ru -0.00032 -0.00217 -2.41915 63 Ru -0.00230 0.00585 0.46043 64 Ru 0.00067 -0.06642 -0.44231 65 Ru 0.00116 -0.03425 0.11493 66 Ru 0.00141 -0.01764 -0.00013 67 Ru -0.00829 0.01955 0.03699 68 O 0.00061 0.03741 0.04521 69 O 0.00057 -0.11387 0.00338 70 O -0.00308 -0.00621 0.04743 71 O 0.06099 -0.00955 -0.00301 72 Ni -0.00356 0.01300 -0.24786 73 Ni -0.00238 -0.06986 0.05412 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196969 0.008156 20.169537 ( 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 -0.002559 -0.058454 23.323424 ( 0.0000, 0.0000, 0.0000) 9 O 3.196228 0.006733 22.716534 ( 0.0000, 0.0000, 0.0000) 10 O 1.241992 1.576710 21.426997 ( 0.0000, 0.0000, 0.0000) 11 O 5.151509 1.576789 21.426621 ( 0.0000, 0.0000, 0.0000) 12 O -0.008436 0.014331 25.774806 ( 0.0000, 0.0000, 0.0000) 13 O 4.430386 1.538191 24.670451 ( 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 3.196733 3.106970 20.165341 ( 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 -0.003627 3.072333 23.477476 ( 0.0000, 0.0000, 0.0000) 23 O 3.195438 3.097668 22.742642 ( 0.0000, 0.0000, 0.0000) 24 O 1.242344 4.652383 21.418819 ( 0.0000, 0.0000, 0.0000) 25 O 5.150074 4.651629 21.419170 ( 0.0000, 0.0000, 0.0000) 26 O 4.435816 4.699326 24.616637 ( 0.0000, 0.0000, 0.0000) 27 O 1.952377 4.698752 24.612488 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196420 6.216314 20.182815 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003646 6.283001 23.251634 ( 0.0000, 0.0000, 0.0000) 37 O 3.196218 6.214518 22.657042 ( 0.0000, 0.0000, 0.0000) 38 O 1.255850 7.793206 21.382766 ( 0.0000, 0.0000, 0.0000) 39 O 5.136868 7.793391 21.381797 ( 0.0000, 0.0000, 0.0000) 40 O -0.004057 6.225008 25.709335 ( 0.0000, 0.0000, 0.0000) 41 O 4.412724 7.740658 24.589256 ( 0.0000, 0.0000, 0.0000) 42 O 1.973365 7.744503 24.586556 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001065 0.014748 21.398426 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196790 1.556340 21.461828 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192612 -0.028852 24.868713 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004729 1.418623 24.604644 ( 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 -0.001266 3.119781 21.454954 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195946 4.658526 21.453532 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193518 3.153295 24.822093 ( 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 -0.001510 6.233588 21.418516 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196303 7.777280 21.453541 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193761 6.223466 24.925900 ( 0.0000, 0.0000, 0.0000) 68 O 3.181577 6.202035 26.604442 ( 0.0000, 0.0000, 0.0000) 69 O 3.189059 3.143862 26.529849 ( 0.0000, 0.0000, 0.0000) 70 O 3.198017 -0.042875 26.561632 ( 0.0000, 0.0000, 0.0000) 71 O 1.955460 1.536262 24.671801 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004241 7.722719 24.592784 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003416 4.768202 24.550429 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:16:55 -2.89 +inf -521.462475 3 1 -0.0544 iter: 2 18:17:52 -1.98 -2.31 -564.542631 3 1 +0.0746 iter: 3 18:18:50 -2.07 -1.33 -521.025463 3 1 -0.1328 iter: 4 18:19:47 -2.88 -2.75 -521.044947 3 1 -0.2299 iter: 5 18:20:44 -3.52 -2.89 -521.034994 3 1 -0.3445 iter: 6 18:21:42 -3.88 -3.09 -521.029280 3 1 -0.3577 iter: 7 18:22:39 -4.19 -3.11 -521.027080 2 1 -0.3395 iter: 8 18:23:36 -4.57 -3.43 -521.029736 2 1 -0.3288 iter: 9 18:24:33 -5.11 -3.70 -521.028410 2 1 -0.3218 iter: 10 18:25:30 -5.16 -3.75 -521.035977 2 1 -0.3109 iter: 11 18:26:28 -5.46 -3.35 -521.027206 2 1 -0.3190 iter: 12 18:27:25 -5.63 -3.79 -521.028036 2 1 -0.3226 iter: 13 18:28:22 -6.13 -4.02 -521.027463 2 1 -0.3260 iter: 14 18:29:20 -5.97 -3.81 -521.027002 2 1 -0.3185 iter: 15 18:30:17 -6.02 -4.02 -521.028763 2 1 -0.3191 iter: 16 18:31:14 -6.58 -4.05 -521.027857 2 1 -0.3190 iter: 17 18:32:11 -6.77 -4.26 -521.027970 2 1 -0.3218 iter: 18 18:33:09 -7.06 -4.38 -521.027505 2 1 -0.3238 iter: 19 18:34:06 -7.25 -4.41 -521.028146 2 1 -0.3224 iter: 20 18:35:03 -7.14 -4.28 -521.027810 2 1 -0.3241 iter: 21 18:36:00 -7.31 -4.59 -521.027708 2 1 -0.3258 iter: 22 18:36:58 -7.30 -4.59 -521.027879 2 1 -0.3282 iter: 23 18:37:55 -7.30 -4.61 -521.027949 2 1 -0.3290 iter: 24 18:38:52 -7.33 -4.83 -521.028217 2 1 -0.3301 iter: 25 18:39:50 -7.70 -5.10 -521.028323 2 1 -0.3308 Converged after 25 iterations. Dipole moment: (-54.144787, -42.499997, -0.351408) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.324827) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002236) 1 O ( 0.000000, 0.000000, -0.022062) 2 O ( 0.000000, 0.000000, 0.010177) 3 O ( 0.000000, 0.000000, 0.010173) 4 O ( 0.000000, 0.000000, 0.002429) 5 O ( 0.000000, 0.000000, 0.000204) 6 O ( 0.000000, 0.000000, 0.000802) 7 O ( 0.000000, 0.000000, 0.000806) 8 O ( 0.000000, 0.000000, -0.003458) 9 O ( 0.000000, 0.000000, -0.005595) 10 O ( 0.000000, 0.000000, 0.004531) 11 O ( 0.000000, 0.000000, 0.004567) 12 O ( 0.000000, 0.000000, -0.085285) 13 O ( 0.000000, 0.000000, -0.009253) 14 O ( 0.000000, 0.000000, 0.000094) 15 O ( 0.000000, 0.000000, -0.021635) 16 O ( 0.000000, 0.000000, 0.010617) 17 O ( 0.000000, 0.000000, 0.010613) 18 O ( 0.000000, 0.000000, 0.002952) 19 O ( 0.000000, 0.000000, -0.006200) 20 O ( 0.000000, 0.000000, 0.000984) 21 O ( 0.000000, 0.000000, 0.000984) 22 O ( 0.000000, 0.000000, 0.008393) 23 O ( 0.000000, 0.000000, -0.009781) 24 O ( 0.000000, 0.000000, 0.002723) 25 O ( 0.000000, 0.000000, 0.002784) 26 O ( 0.000000, 0.000000, 0.007458) 27 O ( 0.000000, 0.000000, 0.007340) 28 O ( 0.000000, 0.000000, 0.003136) 29 O ( 0.000000, 0.000000, -0.022174) 30 O ( 0.000000, 0.000000, 0.010988) 31 O ( 0.000000, 0.000000, 0.010987) 32 O ( 0.000000, 0.000000, 0.003054) 33 O ( 0.000000, 0.000000, 0.000328) 34 O ( 0.000000, 0.000000, 0.001208) 35 O ( 0.000000, 0.000000, 0.001212) 36 O ( 0.000000, 0.000000, 0.107139) 37 O ( 0.000000, 0.000000, 0.004677) 38 O ( 0.000000, 0.000000, 0.001033) 39 O ( 0.000000, 0.000000, 0.001097) 40 O ( 0.000000, 0.000000, 0.088714) 41 O ( 0.000000, 0.000000, 0.000951) 42 O ( 0.000000, 0.000000, 0.000876) 43 O ( 0.000000, 0.000000, -0.131478) 44 O ( 0.000000, 0.000000, -0.137522) 45 O ( 0.000000, 0.000000, -0.129667) 46 Ru ( 0.000000, 0.000000, 0.164356) 47 Ru ( 0.000000, 0.000000, -0.557257) 48 Ru ( 0.000000, 0.000000, 0.076011) 49 Ru ( 0.000000, 0.000000, -0.052074) 50 Ru ( 0.000000, 0.000000, 0.022382) 51 Ru ( 0.000000, 0.000000, -0.083691) 52 Ru ( 0.000000, 0.000000, 0.087649) 53 Ru ( 0.000000, 0.000000, -0.315702) 54 Ru ( 0.000000, 0.000000, 0.143859) 55 Ru ( 0.000000, 0.000000, -0.542299) 56 Ru ( 0.000000, 0.000000, 0.078888) 57 Ru ( 0.000000, 0.000000, -0.043118) 58 Ru ( 0.000000, 0.000000, 0.119206) 59 Ru ( 0.000000, 0.000000, 0.019504) 60 Ru ( 0.000000, 0.000000, 0.172809) 61 Ru ( 0.000000, 0.000000, 0.176663) 62 Ru ( 0.000000, 0.000000, -0.524434) 63 Ru ( 0.000000, 0.000000, 0.073344) 64 Ru ( 0.000000, 0.000000, -0.037089) 65 Ru ( 0.000000, 0.000000, -0.083226) 66 Ru ( 0.000000, 0.000000, 0.076938) 67 Ru ( 0.000000, 0.000000, 0.037760) 68 O ( 0.000000, 0.000000, 0.018950) 69 O ( 0.000000, 0.000000, 0.085025) 70 O ( 0.000000, 0.000000, 0.055033) 71 O ( 0.000000, 0.000000, -0.009245) 72 Ni ( 0.000000, 0.000000, 0.198473) 73 Ni ( 0.000000, 0.000000, 0.661865) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.522433 Potential: -548.203681 External: +0.000000 XC: -385.433119 Entropy (-ST): -1.724347 Local: +23.948218 -------------------------- Free energy: -521.890496 Extrapolated: -521.028323 Dipole-layer corrected work functions: 5.655529, 6.721669 eV Spin contamination: 2.941757 electrons Fermi level: -6.18860 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29760 0.24946 -6.32279 0.26427 0 341 -6.23203 0.20230 -6.21853 0.19142 0 342 -6.18127 0.16056 -6.14071 0.12751 0 343 -6.12401 0.11464 -6.14003 0.12697 1 340 -6.21996 0.19259 -6.27537 0.23476 1 341 -6.20530 0.18055 -6.21442 0.18806 1 342 -6.13050 0.11957 -6.20004 0.17619 1 343 -6.09250 0.09223 -6.09838 0.09620 No gap Forces in eV/Ang: 0 O -0.00008 0.06401 -0.36175 1 O 0.00006 -0.02284 0.43496 2 O -0.47586 -0.00431 -0.67099 3 O 0.47594 -0.00423 -0.67090 4 O -0.00085 0.04940 0.03098 5 O -0.00104 0.06768 0.24685 6 O -0.02399 0.00541 -0.07521 7 O 0.02370 0.00511 -0.07696 8 O -0.01141 0.22584 0.10812 9 O -0.00196 -0.02550 -0.04908 10 O -0.01967 -0.05562 0.01051 11 O 0.01670 -0.05673 0.00660 12 O 0.02875 -0.16862 -0.01513 13 O 0.00991 -0.02975 -0.01012 14 O -0.00009 -0.02648 -0.38593 15 O 0.00047 0.01476 0.40178 16 O -0.47202 0.00192 -0.66948 17 O 0.47208 0.00196 -0.66944 18 O 0.00027 0.01127 0.02767 19 O -0.00185 -0.03434 0.48644 20 O -0.04024 -0.00545 -0.05372 21 O 0.03983 -0.00577 -0.05610 22 O -0.00088 -0.01481 -0.01256 23 O 0.00696 -0.01136 0.04882 24 O 0.01035 0.01923 0.03075 25 O -0.00521 0.02047 0.02751 26 O 0.01917 0.01584 0.01953 27 O -0.02108 0.01077 0.01216 28 O 0.00005 -0.03349 -0.35436 29 O 0.00075 0.01436 0.43807 30 O -0.46333 0.00234 -0.66953 31 O 0.46339 0.00221 -0.66941 32 O 0.00175 -0.01137 0.00684 33 O -0.00304 0.02228 0.30463 34 O -0.04650 0.00296 -0.03577 35 O 0.04612 0.00368 -0.03746 36 O 0.00407 -0.08099 0.02332 37 O 0.00029 0.04419 0.02533 38 O -0.00971 -0.03082 -0.04866 39 O 0.00899 -0.02893 -0.05346 40 O -0.00329 0.01736 -0.00645 41 O -0.01805 0.02253 -0.00400 42 O 0.00221 0.02563 -0.00229 43 O -0.00006 0.00566 1.48577 44 O 0.00012 0.00019 1.47490 45 O 0.00013 -0.00739 1.49157 46 Ru 0.00004 0.00637 1.65176 47 Ru -0.00020 0.00130 -2.43947 48 Ru -0.00050 0.01087 0.44792 49 Ru 0.00037 0.09401 -0.27308 50 Ru -0.00022 0.03555 0.04708 51 Ru -0.00011 0.00057 0.00595 52 Ru -0.00379 -0.01847 0.05024 53 Ru -0.00074 -0.12719 -0.16570 54 Ru 0.00000 -0.00127 1.67270 55 Ru -0.00060 -0.00098 -2.42336 56 Ru -0.00162 -0.01563 0.44053 57 Ru 0.00087 -0.02780 -0.31087 58 Ru -0.00018 -0.00504 -0.00865 59 Ru 0.00210 0.02808 0.01774 60 Ru -0.00089 -0.00260 -0.02107 61 Ru 0.00000 -0.00675 1.64132 62 Ru -0.00031 -0.00207 -2.41508 63 Ru -0.00233 0.00160 0.46825 64 Ru 0.00058 -0.07037 -0.43326 65 Ru 0.00147 -0.03125 0.04564 66 Ru 0.00254 -0.01582 -0.02014 67 Ru -0.00450 -0.00083 0.05704 68 O -0.00108 0.04040 0.04209 69 O 0.00677 -0.10077 -0.01927 70 O -0.00304 -0.00426 0.03740 71 O 0.00053 -0.02291 -0.00066 72 Ni -0.00273 -0.02083 -0.15697 73 Ni -0.00288 0.00724 0.04774 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196849 0.012761 20.172708 ( 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 -0.003490 -0.056259 23.322023 ( 0.0000, 0.0000, 0.0000) 9 O 3.196070 0.005381 22.713424 ( 0.0000, 0.0000, 0.0000) 10 O 1.240053 1.574609 21.430073 ( 0.0000, 0.0000, 0.0000) 11 O 5.153215 1.574542 21.429385 ( 0.0000, 0.0000, 0.0000) 12 O -0.006023 -0.011721 25.761485 ( 0.0000, 0.0000, 0.0000) 13 O 4.427563 1.530823 24.666858 ( 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 3.196745 3.108891 20.166339 ( 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 -0.004085 3.075148 23.471669 ( 0.0000, 0.0000, 0.0000) 23 O 3.195908 3.095990 22.749678 ( 0.0000, 0.0000, 0.0000) 24 O 1.242884 4.655196 21.423076 ( 0.0000, 0.0000, 0.0000) 25 O 5.149825 4.654495 21.423545 ( 0.0000, 0.0000, 0.0000) 26 O 4.435491 4.703790 24.623984 ( 0.0000, 0.0000, 0.0000) 27 O 1.952747 4.703142 24.618418 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196443 6.215020 20.184369 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003493 6.285171 23.252138 ( 0.0000, 0.0000, 0.0000) 37 O 3.196519 6.217157 22.664063 ( 0.0000, 0.0000, 0.0000) 38 O 1.258770 7.792715 21.370797 ( 0.0000, 0.0000, 0.0000) 39 O 5.134093 7.792811 21.369766 ( 0.0000, 0.0000, 0.0000) 40 O -0.004125 6.230639 25.712945 ( 0.0000, 0.0000, 0.0000) 41 O 4.410659 7.742783 24.591582 ( 0.0000, 0.0000, 0.0000) 42 O 1.973843 7.747128 24.588994 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001124 0.014889 21.396224 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196727 1.558083 21.463763 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191814 -0.028792 24.874887 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005172 1.408634 24.601881 ( 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 -0.001351 3.121808 21.461656 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195992 4.660808 21.456360 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193285 3.152644 24.816999 ( 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 -0.001449 6.234428 21.419275 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196378 7.777141 21.454624 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193378 6.226059 24.928333 ( 0.0000, 0.0000, 0.0000) 68 O 3.181661 6.205064 26.606249 ( 0.0000, 0.0000, 0.0000) 69 O 3.189064 3.134441 26.525779 ( 0.0000, 0.0000, 0.0000) 70 O 3.197629 -0.043284 26.567226 ( 0.0000, 0.0000, 0.0000) 71 O 1.958246 1.529412 24.668847 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004610 7.723519 24.578185 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003520 4.767355 24.555793 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:42:01 -2.24 +inf -521.073426 3 1 -0.3877 iter: 2 18:42:59 -2.83 -2.82 -522.741913 2 1 +0.2767 iter: 3 18:43:57 -2.98 -2.01 -520.986015 2 1 -0.0678 iter: 4 18:44:54 -3.84 -3.03 -521.058620 3 1 -0.2244 iter: 5 18:45:51 -4.04 -2.91 -521.029296 2 1 -0.3214 iter: 6 18:46:49 -4.32 -3.21 -521.041957 3 1 -0.3789 iter: 7 18:47:46 -4.53 -3.25 -521.043419 3 1 -0.3727 iter: 8 18:48:43 -4.87 -3.23 -521.051958 3 1 -0.3838 iter: 9 18:49:40 -4.74 -3.21 -521.040432 3 1 -0.3773 iter: 10 18:50:37 -4.79 -2.94 -521.038313 2 1 -0.3723 iter: 11 18:51:35 -5.11 -3.59 -521.039142 2 1 -0.3636 iter: 12 18:52:32 -5.35 -3.57 -521.036658 2 1 -0.3755 iter: 13 18:53:29 -5.07 -3.44 -521.036223 3 1 -0.3713 iter: 14 18:54:26 -5.68 -3.89 -521.036135 2 1 -0.3755 iter: 15 18:55:24 -5.85 -3.70 -521.038210 2 1 -0.3750 iter: 16 18:56:21 -6.17 -4.11 -521.036421 2 1 -0.3731 iter: 17 18:57:18 -6.52 -4.02 -521.038366 2 1 -0.3734 iter: 18 18:58:16 -6.79 -4.09 -521.036750 2 1 -0.3737 iter: 19 18:59:13 -6.63 -4.11 -521.038036 2 1 -0.3754 iter: 20 19:00:10 -6.92 -4.16 -521.037605 2 1 -0.3782 iter: 21 19:01:07 -7.10 -4.34 -521.037437 2 1 -0.3779 iter: 22 19:02:05 -6.97 -4.52 -521.037872 2 1 -0.3800 iter: 23 19:03:02 -7.05 -4.53 -521.037867 2 1 -0.3808 iter: 24 19:03:59 -7.41 -4.54 -521.037617 2 1 -0.3818 Converged after 24 iterations. Dipole moment: (-54.173787, -40.830696, -0.351900) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.374401) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002428) 1 O ( 0.000000, 0.000000, -0.022042) 2 O ( 0.000000, 0.000000, 0.010420) 3 O ( 0.000000, 0.000000, 0.010416) 4 O ( 0.000000, 0.000000, 0.002033) 5 O ( 0.000000, 0.000000, 0.000109) 6 O ( 0.000000, 0.000000, 0.000846) 7 O ( 0.000000, 0.000000, 0.000851) 8 O ( 0.000000, 0.000000, -0.004117) 9 O ( 0.000000, 0.000000, -0.005050) 10 O ( 0.000000, 0.000000, 0.004396) 11 O ( 0.000000, 0.000000, 0.004435) 12 O ( 0.000000, 0.000000, -0.082050) 13 O ( 0.000000, 0.000000, -0.008806) 14 O ( 0.000000, 0.000000, 0.000243) 15 O ( 0.000000, 0.000000, -0.021569) 16 O ( 0.000000, 0.000000, 0.010780) 17 O ( 0.000000, 0.000000, 0.010777) 18 O ( 0.000000, 0.000000, 0.002596) 19 O ( 0.000000, 0.000000, -0.006223) 20 O ( 0.000000, 0.000000, 0.001017) 21 O ( 0.000000, 0.000000, 0.001017) 22 O ( 0.000000, 0.000000, 0.009589) 23 O ( 0.000000, 0.000000, -0.010198) 24 O ( 0.000000, 0.000000, 0.002289) 25 O ( 0.000000, 0.000000, 0.002329) 26 O ( 0.000000, 0.000000, 0.007261) 27 O ( 0.000000, 0.000000, 0.007116) 28 O ( 0.000000, 0.000000, 0.003232) 29 O ( 0.000000, 0.000000, -0.022051) 30 O ( 0.000000, 0.000000, 0.011110) 31 O ( 0.000000, 0.000000, 0.011108) 32 O ( 0.000000, 0.000000, 0.002744) 33 O ( 0.000000, 0.000000, 0.000133) 34 O ( 0.000000, 0.000000, 0.001275) 35 O ( 0.000000, 0.000000, 0.001277) 36 O ( 0.000000, 0.000000, 0.104559) 37 O ( 0.000000, 0.000000, 0.004198) 38 O ( 0.000000, 0.000000, 0.000654) 39 O ( 0.000000, 0.000000, 0.000720) 40 O ( 0.000000, 0.000000, 0.085894) 41 O ( 0.000000, 0.000000, 0.000697) 42 O ( 0.000000, 0.000000, 0.000649) 43 O ( 0.000000, 0.000000, -0.131883) 44 O ( 0.000000, 0.000000, -0.138210) 45 O ( 0.000000, 0.000000, -0.130421) 46 Ru ( 0.000000, 0.000000, 0.167556) 47 Ru ( 0.000000, 0.000000, -0.559234) 48 Ru ( 0.000000, 0.000000, 0.076715) 49 Ru ( 0.000000, 0.000000, -0.052369) 50 Ru ( 0.000000, 0.000000, 0.022029) 51 Ru ( 0.000000, 0.000000, -0.087714) 52 Ru ( 0.000000, 0.000000, 0.079065) 53 Ru ( 0.000000, 0.000000, -0.299819) 54 Ru ( 0.000000, 0.000000, 0.148281) 55 Ru ( 0.000000, 0.000000, -0.545708) 56 Ru ( 0.000000, 0.000000, 0.080080) 57 Ru ( 0.000000, 0.000000, -0.043673) 58 Ru ( 0.000000, 0.000000, 0.118918) 59 Ru ( 0.000000, 0.000000, 0.013417) 60 Ru ( 0.000000, 0.000000, 0.171260) 61 Ru ( 0.000000, 0.000000, 0.177384) 62 Ru ( 0.000000, 0.000000, -0.525965) 63 Ru ( 0.000000, 0.000000, 0.074516) 64 Ru ( 0.000000, 0.000000, -0.037482) 65 Ru ( 0.000000, 0.000000, -0.079043) 66 Ru ( 0.000000, 0.000000, 0.075301) 67 Ru ( 0.000000, 0.000000, 0.035634) 68 O ( 0.000000, 0.000000, 0.017846) 69 O ( 0.000000, 0.000000, 0.084923) 70 O ( 0.000000, 0.000000, 0.050206) 71 O ( 0.000000, 0.000000, -0.008783) 72 Ni ( 0.000000, 0.000000, 0.170648) 73 Ni ( 0.000000, 0.000000, 0.656828) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.261701 Potential: -547.960690 External: +0.000000 XC: -385.432996 Entropy (-ST): -1.721864 Local: +23.955300 -------------------------- Free energy: -521.898549 Extrapolated: -521.037617 Dipole-layer corrected work functions: 5.655315, 6.722949 eV Spin contamination: 2.877499 electrons Fermi level: -6.18913 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29473 0.24731 -6.32716 0.26635 0 341 -6.22907 0.19951 -6.21811 0.19065 0 342 -6.17953 0.15867 -6.14239 0.12841 0 343 -6.12498 0.11496 -6.13929 0.12597 1 340 -6.21910 0.19145 -6.27881 0.23676 1 341 -6.20505 0.17990 -6.21644 0.18928 1 342 -6.13045 0.11912 -6.20019 0.17587 1 343 -6.08917 0.08967 -6.09953 0.09663 No gap Forces in eV/Ang: 0 O -0.00002 0.06152 -0.36171 1 O 0.00011 -0.02253 0.43667 2 O -0.47598 -0.00425 -0.67029 3 O 0.47604 -0.00417 -0.67019 4 O -0.00073 0.02400 0.01634 5 O -0.00080 0.08730 0.21362 6 O -0.02484 0.00607 -0.07551 7 O 0.02448 0.00590 -0.07722 8 O -0.01143 0.12452 -0.02311 9 O -0.00182 -0.02124 -0.04687 10 O -0.00596 -0.00461 0.00556 11 O -0.00043 -0.00157 -0.00393 12 O 0.00620 -0.05017 0.05625 13 O 0.13249 -0.01584 0.00422 14 O -0.00010 -0.02546 -0.38667 15 O 0.00044 0.01290 0.40362 16 O -0.47258 0.00192 -0.66935 17 O 0.47264 0.00195 -0.66928 18 O -0.00046 0.00072 0.02992 19 O -0.00185 -0.02683 0.52736 20 O -0.03823 -0.00427 -0.05716 21 O 0.03790 -0.00459 -0.05953 22 O 0.00091 -0.08425 0.13500 23 O 0.00654 0.01832 0.02129 24 O 0.00716 -0.01240 0.01325 25 O -0.00510 -0.00888 0.00365 26 O 0.02798 -0.03298 -0.01569 27 O -0.03996 -0.04202 -0.01955 28 O 0.00005 -0.02827 -0.35600 29 O 0.00075 0.01649 0.44124 30 O -0.46431 0.00217 -0.66910 31 O 0.46434 0.00204 -0.66897 32 O 0.00300 -0.00496 -0.02502 33 O -0.00271 0.01181 0.30213 34 O -0.05079 0.00527 -0.02939 35 O 0.05037 0.00588 -0.03124 36 O 0.00136 -0.09184 0.03393 37 O -0.00693 0.02710 -0.05062 38 O -0.06201 -0.01327 0.00248 39 O 0.06330 -0.01185 -0.00051 40 O -0.01088 0.01005 -0.12246 41 O 0.00256 0.02419 -0.02372 42 O -0.01820 0.01979 -0.02174 43 O -0.00009 0.00509 1.48661 44 O 0.00011 0.00032 1.47642 45 O 0.00012 -0.00757 1.49311 46 Ru 0.00007 0.00578 1.65321 47 Ru -0.00018 -0.00049 -2.43619 48 Ru -0.00064 0.01955 0.47017 49 Ru 0.00040 0.10764 -0.26721 50 Ru -0.00026 -0.00440 0.00089 51 Ru 0.00059 -0.00017 -0.01164 52 Ru 0.00369 -0.03409 0.04887 53 Ru 0.00358 -0.04261 -0.15340 54 Ru 0.00001 -0.00095 1.67399 55 Ru -0.00056 -0.00087 -2.42349 56 Ru -0.00156 -0.00748 0.45562 57 Ru 0.00072 -0.04132 -0.30072 58 Ru 0.00082 -0.03011 -0.08368 59 Ru 0.00452 0.01500 0.01725 60 Ru 0.00586 0.05409 0.02758 61 Ru 0.00002 -0.00656 1.64399 62 Ru -0.00029 -0.00112 -2.41339 63 Ru -0.00238 -0.00887 0.48208 64 Ru 0.00037 -0.07902 -0.43237 65 Ru 0.00210 -0.03932 -0.04348 66 Ru 0.00284 -0.01718 -0.04649 67 Ru -0.00177 -0.01596 0.05538 68 O -0.00043 0.04891 0.06744 69 O -0.00922 -0.06597 -0.02394 70 O -0.00309 -0.00108 0.04854 71 O -0.10635 -0.02063 -0.00478 72 Ni -0.00231 -0.09163 -0.00153 73 Ni -0.00396 0.07960 0.03414 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196827 0.013477 20.173214 ( 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 -0.003726 -0.054232 23.321886 ( 0.0000, 0.0000, 0.0000) 9 O 3.196033 0.004975 22.712463 ( 0.0000, 0.0000, 0.0000) 10 O 1.239796 1.574437 21.430398 ( 0.0000, 0.0000, 0.0000) 11 O 5.153365 1.574400 21.429556 ( 0.0000, 0.0000, 0.0000) 12 O -0.005720 -0.014344 25.761258 ( 0.0000, 0.0000, 0.0000) 13 O 4.429358 1.530169 24.666861 ( 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 3.196740 3.109061 20.166871 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.004121 3.074031 23.474264 ( 0.0000, 0.0000, 0.0000) 23 O 3.196039 3.096110 22.750611 ( 0.0000, 0.0000, 0.0000) 24 O 1.242988 4.655258 21.423605 ( 0.0000, 0.0000, 0.0000) 25 O 5.149768 4.654609 21.423954 ( 0.0000, 0.0000, 0.0000) 26 O 4.436132 4.703668 24.624593 ( 0.0000, 0.0000, 0.0000) 27 O 1.951977 4.702890 24.618854 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196483 6.214867 20.184178 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003464 6.284356 23.252098 ( 0.0000, 0.0000, 0.0000) 37 O 3.196452 6.217739 22.664011 ( 0.0000, 0.0000, 0.0000) 38 O 1.258206 7.792483 21.369765 ( 0.0000, 0.0000, 0.0000) 39 O 5.134700 7.792587 21.368708 ( 0.0000, 0.0000, 0.0000) 40 O -0.004279 6.231195 25.711608 ( 0.0000, 0.0000, 0.0000) 41 O 4.410543 7.743333 24.591491 ( 0.0000, 0.0000, 0.0000) 42 O 1.973614 7.747662 24.588940 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001135 0.015237 21.396030 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196728 1.558223 21.463758 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191798 -0.029196 24.876017 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005155 1.405607 24.597854 ( 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 -0.001347 3.121616 21.460941 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196056 4.661222 21.456831 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193342 3.153294 24.816636 ( 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 -0.001417 6.233981 21.418815 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196420 7.776851 21.454089 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193317 6.226095 24.929214 ( 0.0000, 0.0000, 0.0000) 68 O 3.181665 6.205971 26.607358 ( 0.0000, 0.0000, 0.0000) 69 O 3.188917 3.132731 26.525254 ( 0.0000, 0.0000, 0.0000) 70 O 3.197552 -0.043328 26.568431 ( 0.0000, 0.0000, 0.0000) 71 O 1.956786 1.528733 24.668773 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.004672 7.722260 24.577051 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003582 4.768942 24.556344 ( 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 19:06:11 -3.53 +inf -521.038305 2 1 -0.3792 iter: 2 19:07:09 -3.52 -3.11 -521.900365 2 1 +0.0942 iter: 3 19:08:06 -3.44 -2.16 -521.037722 2 1 -0.0824 iter: 4 19:09:03 -4.27 -2.97 -521.045806 2 1 -0.1946 iter: 5 19:10:01 -4.55 -3.09 -521.041294 3 1 -0.2293 iter: 6 19:10:58 -4.81 -3.17 -521.043656 3 1 -0.2719 iter: 7 19:11:55 -5.05 -3.29 -521.039030 3 1 -0.2910 iter: 8 19:12:52 -5.19 -3.40 -521.059492 2 1 -0.2958 iter: 9 19:13:50 -5.07 -3.04 -521.034291 2 1 -0.3428 iter: 10 19:14:47 -5.21 -3.57 -521.035821 2 1 -0.3670 iter: 11 19:15:44 -5.24 -3.50 -521.043879 2 1 -0.3620 iter: 12 19:16:42 -5.91 -3.59 -521.040506 2 1 -0.3627 iter: 13 19:17:39 -6.14 -3.81 -521.040850 2 1 -0.3684 iter: 14 19:18:36 -6.37 -3.86 -521.041040 2 1 -0.3695 iter: 15 19:19:33 -5.86 -3.84 -521.042775 2 1 -0.3833 iter: 16 19:20:30 -5.73 -3.74 -521.041259 2 1 -0.3950 iter: 17 19:21:28 -5.80 -4.01 -521.045341 2 1 -0.3988 iter: 18 19:22:25 -5.85 -3.64 -521.040568 2 1 -0.4038 iter: 19 19:23:22 -6.13 -3.97 -521.042807 2 1 -0.4056 iter: 20 19:24:20 -6.44 -4.25 -521.041715 2 1 -0.3995 iter: 21 19:25:17 -6.53 -4.09 -521.041469 2 1 -0.4016 iter: 22 19:26:14 -7.24 -4.17 -521.041749 2 1 -0.4019 iter: 23 19:27:12 -6.96 -4.35 -521.041816 2 1 -0.4006 iter: 24 19:28:09 -6.70 -4.40 -521.041315 2 1 -0.3997 iter: 25 19:29:06 -7.07 -4.44 -521.041520 2 1 -0.3991 iter: 26 19:30:03 -7.23 -4.54 -521.041594 2 1 -0.3984 iter: 27 19:31:00 -7.35 -4.65 -521.041559 2 1 -0.3965 iter: 28 19:31:58 -7.47 -4.53 -521.041104 2 1 -0.3974 Converged after 28 iterations. Dipole moment: (-54.166158, -40.814870, -0.352020) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.401131) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002523) 1 O ( 0.000000, 0.000000, -0.022696) 2 O ( 0.000000, 0.000000, 0.011010) 3 O ( 0.000000, 0.000000, 0.011005) 4 O ( 0.000000, 0.000000, 0.001988) 5 O ( 0.000000, 0.000000, 0.000030) 6 O ( 0.000000, 0.000000, 0.000930) 7 O ( 0.000000, 0.000000, 0.000934) 8 O ( 0.000000, 0.000000, -0.004532) 9 O ( 0.000000, 0.000000, -0.004960) 10 O ( 0.000000, 0.000000, 0.004520) 11 O ( 0.000000, 0.000000, 0.004557) 12 O ( 0.000000, 0.000000, -0.077748) 13 O ( 0.000000, 0.000000, -0.008661) 14 O ( 0.000000, 0.000000, 0.000291) 15 O ( 0.000000, 0.000000, -0.022189) 16 O ( 0.000000, 0.000000, 0.011336) 17 O ( 0.000000, 0.000000, 0.011333) 18 O ( 0.000000, 0.000000, 0.002488) 19 O ( 0.000000, 0.000000, -0.006168) 20 O ( 0.000000, 0.000000, 0.001118) 21 O ( 0.000000, 0.000000, 0.001118) 22 O ( 0.000000, 0.000000, 0.009605) 23 O ( 0.000000, 0.000000, -0.011008) 24 O ( 0.000000, 0.000000, 0.002175) 25 O ( 0.000000, 0.000000, 0.002214) 26 O ( 0.000000, 0.000000, 0.007165) 27 O ( 0.000000, 0.000000, 0.007018) 28 O ( 0.000000, 0.000000, 0.003337) 29 O ( 0.000000, 0.000000, -0.022662) 30 O ( 0.000000, 0.000000, 0.011665) 31 O ( 0.000000, 0.000000, 0.011663) 32 O ( 0.000000, 0.000000, 0.002606) 33 O ( 0.000000, 0.000000, 0.000070) 34 O ( 0.000000, 0.000000, 0.001375) 35 O ( 0.000000, 0.000000, 0.001377) 36 O ( 0.000000, 0.000000, 0.104669) 37 O ( 0.000000, 0.000000, 0.003890) 38 O ( 0.000000, 0.000000, 0.000612) 39 O ( 0.000000, 0.000000, 0.000681) 40 O ( 0.000000, 0.000000, 0.085218) 41 O ( 0.000000, 0.000000, 0.000441) 42 O ( 0.000000, 0.000000, 0.000404) 43 O ( 0.000000, 0.000000, -0.135754) 44 O ( 0.000000, 0.000000, -0.142185) 45 O ( 0.000000, 0.000000, -0.134364) 46 Ru ( 0.000000, 0.000000, 0.176556) 47 Ru ( 0.000000, 0.000000, -0.576183) 48 Ru ( 0.000000, 0.000000, 0.079333) 49 Ru ( 0.000000, 0.000000, -0.053444) 50 Ru ( 0.000000, 0.000000, 0.022552) 51 Ru ( 0.000000, 0.000000, -0.090923) 52 Ru ( 0.000000, 0.000000, 0.075634) 53 Ru ( 0.000000, 0.000000, -0.284860) 54 Ru ( 0.000000, 0.000000, 0.157065) 55 Ru ( 0.000000, 0.000000, -0.563684) 56 Ru ( 0.000000, 0.000000, 0.083364) 57 Ru ( 0.000000, 0.000000, -0.045331) 58 Ru ( 0.000000, 0.000000, 0.119991) 59 Ru ( 0.000000, 0.000000, 0.007470) 60 Ru ( 0.000000, 0.000000, 0.180241) 61 Ru ( 0.000000, 0.000000, 0.185493) 62 Ru ( 0.000000, 0.000000, -0.543461) 63 Ru ( 0.000000, 0.000000, 0.077970) 64 Ru ( 0.000000, 0.000000, -0.038807) 65 Ru ( 0.000000, 0.000000, -0.073154) 66 Ru ( 0.000000, 0.000000, 0.073441) 67 Ru ( 0.000000, 0.000000, 0.035270) 68 O ( 0.000000, 0.000000, 0.017811) 69 O ( 0.000000, 0.000000, 0.089625) 70 O ( 0.000000, 0.000000, 0.048146) 71 O ( 0.000000, 0.000000, -0.008623) 72 Ni ( 0.000000, 0.000000, 0.148257) 73 Ni ( 0.000000, 0.000000, 0.652752) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.553235 Potential: -548.201303 External: +0.000000 XC: -385.490617 Entropy (-ST): -1.720877 Local: +23.958020 -------------------------- Free energy: -521.901542 Extrapolated: -521.041104 Dipole-layer corrected work functions: 5.654927, 6.722926 eV Spin contamination: 2.892397 electrons Fermi level: -6.18893 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29509 0.24767 -6.32999 0.26795 0 341 -6.22772 0.19859 -6.21866 0.19126 0 342 -6.17905 0.15844 -6.14385 0.12973 0 343 -6.12609 0.11596 -6.13896 0.12587 1 340 -6.21942 0.19188 -6.28011 0.23780 1 341 -6.20532 0.18030 -6.21656 0.18955 1 342 -6.13050 0.11932 -6.19798 0.17420 1 343 -6.08859 0.08943 -6.09986 0.09699 No gap Forces in eV/Ang: 0 O -0.00001 0.06153 -0.36168 1 O 0.00013 -0.02276 0.43342 2 O -0.47698 -0.00409 -0.67126 3 O 0.47704 -0.00401 -0.67116 4 O -0.00061 0.02649 0.01284 5 O -0.00070 0.09147 0.21028 6 O -0.02534 0.00658 -0.07496 7 O 0.02499 0.00644 -0.07664 8 O -0.01256 0.07703 -0.04206 9 O -0.00173 -0.02269 -0.05103 10 O -0.00177 -0.00066 0.00465 11 O -0.00432 0.00213 -0.00590 12 O 0.01020 -0.08121 0.01765 13 O 0.10073 -0.03410 0.00717 14 O -0.00009 -0.02557 -0.38725 15 O 0.00046 0.01270 0.40091 16 O -0.47378 0.00185 -0.67040 17 O 0.47385 0.00187 -0.67033 18 O -0.00085 -0.00143 0.02714 19 O -0.00170 -0.02461 0.52308 20 O -0.03862 -0.00503 -0.05692 21 O 0.03830 -0.00530 -0.05924 22 O 0.00088 -0.07148 0.09162 23 O 0.00635 0.01315 0.03254 24 O 0.00679 -0.01665 0.01512 25 O -0.00432 -0.01296 0.00534 26 O 0.01504 -0.02364 -0.00610 27 O -0.02308 -0.03159 -0.00975 28 O 0.00005 -0.02765 -0.35599 29 O 0.00073 0.01690 0.43871 30 O -0.46531 0.00205 -0.67010 31 O 0.46533 0.00193 -0.66997 32 O 0.00275 -0.00845 -0.02204 33 O -0.00252 0.00644 0.29790 34 O -0.05171 0.00607 -0.02881 35 O 0.05129 0.00661 -0.03064 36 O 0.00150 -0.05665 0.03452 37 O -0.00648 0.02340 -0.04073 38 O -0.05420 -0.01494 -0.00135 39 O 0.05449 -0.01375 -0.00340 40 O -0.01236 0.00584 -0.10655 41 O -0.00523 0.01547 -0.02383 42 O -0.01209 0.01297 -0.02161 43 O -0.00008 0.00505 1.50109 44 O 0.00011 0.00039 1.49122 45 O 0.00012 -0.00763 1.50731 46 Ru 0.00007 0.00578 1.65170 47 Ru -0.00018 -0.00041 -2.43666 48 Ru -0.00072 0.02178 0.47392 49 Ru 0.00039 0.10539 -0.26758 50 Ru -0.00042 -0.01259 -0.01744 51 Ru -0.00014 0.00538 -0.00749 52 Ru 0.00387 -0.02038 0.04397 53 Ru 0.00425 0.00817 -0.05704 54 Ru 0.00002 -0.00093 1.67292 55 Ru -0.00056 -0.00101 -2.42505 56 Ru -0.00163 -0.00576 0.46333 57 Ru 0.00067 -0.03962 -0.30089 58 Ru 0.00069 -0.02276 -0.05575 59 Ru 0.00339 0.00600 0.01226 60 Ru 0.00529 0.04092 0.01344 61 Ru 0.00002 -0.00668 1.64268 62 Ru -0.00029 -0.00120 -2.41460 63 Ru -0.00234 -0.01123 0.48253 64 Ru 0.00034 -0.07918 -0.43308 65 Ru 0.00219 -0.03456 -0.04312 66 Ru 0.00208 -0.00759 -0.03927 67 Ru -0.00323 -0.01422 0.04522 68 O 0.00227 0.04955 0.05719 69 O -0.01327 -0.07613 -0.01618 70 O -0.00322 0.00211 0.04888 71 O -0.08204 -0.03673 -0.00260 72 Ni -0.00250 -0.05703 0.00510 73 Ni -0.00395 0.03062 0.03092 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196657 0.019466 20.177175 ( 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 -0.005481 -0.047546 23.316982 ( 0.0000, 0.0000, 0.0000) 9 O 3.195760 0.002208 22.705799 ( 0.0000, 0.0000, 0.0000) 10 O 1.237798 1.573488 21.433757 ( 0.0000, 0.0000, 0.0000) 11 O 5.154665 1.573559 21.431844 ( 0.0000, 0.0000, 0.0000) 12 O -0.002981 -0.042785 25.751128 ( 0.0000, 0.0000, 0.0000) 13 O 4.436752 1.521694 24.665011 ( 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 3.196691 3.110795 20.169917 ( 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 -0.004544 3.069856 23.483661 ( 0.0000, 0.0000, 0.0000) 23 O 3.196943 3.095877 22.759612 ( 0.0000, 0.0000, 0.0000) 24 O 1.243752 4.656562 21.428607 ( 0.0000, 0.0000, 0.0000) 25 O 5.149383 4.656239 21.428345 ( 0.0000, 0.0000, 0.0000) 26 O 4.438591 4.705485 24.632016 ( 0.0000, 0.0000, 0.0000) 27 O 1.948964 4.704036 24.624665 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196695 6.213270 20.183857 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003260 6.283507 23.252380 ( 0.0000, 0.0000, 0.0000) 37 O 3.196216 6.221702 22.667365 ( 0.0000, 0.0000, 0.0000) 38 O 1.256810 7.791341 21.358171 ( 0.0000, 0.0000, 0.0000) 39 O 5.136366 7.791420 21.357010 ( 0.0000, 0.0000, 0.0000) 40 O -0.005261 6.237026 25.706239 ( 0.0000, 0.0000, 0.0000) 41 O 4.408693 7.746907 24.592172 ( 0.0000, 0.0000, 0.0000) 42 O 1.972755 7.751437 24.589888 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001228 0.015890 21.391862 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196671 1.560244 21.464837 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191358 -0.030652 24.885049 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005253 1.388939 24.581693 ( 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 -0.001372 3.121896 21.461878 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196374 4.663956 21.460621 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193560 3.156405 24.811869 ( 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 -0.001212 6.232554 21.415395 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196637 7.775814 21.452133 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192774 6.227731 24.934392 ( 0.0000, 0.0000, 0.0000) 68 O 3.181876 6.212348 26.613644 ( 0.0000, 0.0000, 0.0000) 69 O 3.187793 3.118783 26.520412 ( 0.0000, 0.0000, 0.0000) 70 O 3.196931 -0.043574 26.577858 ( 0.0000, 0.0000, 0.0000) 71 O 1.950850 1.520362 24.666616 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005198 7.717177 24.565651 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003957 4.775052 24.561925 ( 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 19:34:10 -2.03 +inf -521.911822 2 1 +0.1059 iter: 2 19:35:07 -1.58 -2.17 -599.746951 34 1 -0.1121 iter: 3 19:36:05 -1.73 -1.25 -521.112450 36 1 -0.2300 iter: 4 19:37:02 -2.69 -2.51 -521.070765 3 1 -0.4208 iter: 5 19:37:59 -3.16 -2.72 -521.049795 3 1 -0.4211 iter: 6 19:38:57 -3.63 -2.85 -521.057210 3 1 -0.4600 iter: 7 19:39:54 -3.57 -2.91 -521.094936 3 1 -0.3847 iter: 8 19:40:51 -4.30 -2.81 -521.039968 2 1 -0.3997 iter: 9 19:41:48 -4.86 -3.21 -521.044551 2 1 -0.4109 iter: 10 19:42:46 -4.78 -3.41 -521.052014 2 1 -0.4017 iter: 11 19:43:43 -4.86 -3.27 -521.038887 3 1 -0.3763 iter: 12 19:44:46 -4.93 -3.29 -521.041643 3 1 -0.3942 iter: 13 19:45:43 -5.13 -3.70 -521.044808 2 1 -0.3953 iter: 14 19:46:40 -5.40 -3.60 -521.041028 2 1 -0.3966 iter: 15 19:47:37 -5.60 -3.89 -521.041802 1 1 -0.3998 iter: 16 19:48:34 -6.07 -4.02 -521.043599 2 1 -0.3995 iter: 17 19:49:31 -6.62 -3.95 -521.042376 2 1 -0.3974 iter: 18 19:50:29 -6.92 -4.04 -521.042349 2 1 -0.4004 iter: 19 19:51:26 -7.07 -4.14 -521.042690 2 1 -0.4005 iter: 20 19:52:24 -6.79 -4.23 -521.042429 2 1 -0.4009 iter: 21 19:53:21 -6.55 -4.39 -521.041968 2 1 -0.4016 iter: 22 19:54:18 -6.98 -4.28 -521.043066 2 1 -0.4021 iter: 23 19:55:16 -7.13 -4.50 -521.042515 2 1 -0.4012 iter: 24 19:56:13 -7.20 -4.60 -521.042236 2 1 -0.4030 iter: 25 19:57:10 -7.29 -4.30 -521.042373 2 1 -0.4028 iter: 26 19:58:07 -7.45 -4.59 -521.042534 2 1 -0.4027 Converged after 26 iterations. Dipole moment: (-54.124439, -39.139169, -0.352460) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.399893) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002525) 1 O ( 0.000000, 0.000000, -0.022158) 2 O ( 0.000000, 0.000000, 0.010852) 3 O ( 0.000000, 0.000000, 0.010848) 4 O ( 0.000000, 0.000000, 0.001504) 5 O ( 0.000000, 0.000000, -0.000191) 6 O ( 0.000000, 0.000000, 0.000935) 7 O ( 0.000000, 0.000000, 0.000936) 8 O ( 0.000000, 0.000000, -0.005076) 9 O ( 0.000000, 0.000000, -0.003875) 10 O ( 0.000000, 0.000000, 0.004606) 11 O ( 0.000000, 0.000000, 0.004630) 12 O ( 0.000000, 0.000000, -0.068665) 13 O ( 0.000000, 0.000000, -0.007526) 14 O ( 0.000000, 0.000000, 0.000460) 15 O ( 0.000000, 0.000000, -0.021475) 16 O ( 0.000000, 0.000000, 0.011126) 17 O ( 0.000000, 0.000000, 0.011125) 18 O ( 0.000000, 0.000000, 0.001992) 19 O ( 0.000000, 0.000000, -0.005814) 20 O ( 0.000000, 0.000000, 0.001096) 21 O ( 0.000000, 0.000000, 0.001095) 22 O ( 0.000000, 0.000000, 0.008823) 23 O ( 0.000000, 0.000000, -0.010646) 24 O ( 0.000000, 0.000000, 0.001919) 25 O ( 0.000000, 0.000000, 0.001943) 26 O ( 0.000000, 0.000000, 0.007194) 27 O ( 0.000000, 0.000000, 0.007051) 28 O ( 0.000000, 0.000000, 0.003292) 29 O ( 0.000000, 0.000000, -0.021992) 30 O ( 0.000000, 0.000000, 0.011388) 31 O ( 0.000000, 0.000000, 0.011384) 32 O ( 0.000000, 0.000000, 0.002237) 33 O ( 0.000000, 0.000000, -0.000077) 34 O ( 0.000000, 0.000000, 0.001373) 35 O ( 0.000000, 0.000000, 0.001375) 36 O ( 0.000000, 0.000000, 0.103414) 37 O ( 0.000000, 0.000000, 0.003680) 38 O ( 0.000000, 0.000000, 0.000462) 39 O ( 0.000000, 0.000000, 0.000539) 40 O ( 0.000000, 0.000000, 0.077635) 41 O ( 0.000000, 0.000000, 0.000197) 42 O ( 0.000000, 0.000000, 0.000201) 43 O ( 0.000000, 0.000000, -0.131695) 44 O ( 0.000000, 0.000000, -0.138369) 45 O ( 0.000000, 0.000000, -0.130834) 46 Ru ( 0.000000, 0.000000, 0.172557) 47 Ru ( 0.000000, 0.000000, -0.558908) 48 Ru ( 0.000000, 0.000000, 0.077595) 49 Ru ( 0.000000, 0.000000, -0.053544) 50 Ru ( 0.000000, 0.000000, 0.025403) 51 Ru ( 0.000000, 0.000000, -0.093322) 52 Ru ( 0.000000, 0.000000, 0.063436) 53 Ru ( 0.000000, 0.000000, -0.255043) 54 Ru ( 0.000000, 0.000000, 0.155303) 55 Ru ( 0.000000, 0.000000, -0.549632) 56 Ru ( 0.000000, 0.000000, 0.082852) 57 Ru ( 0.000000, 0.000000, -0.044271) 58 Ru ( 0.000000, 0.000000, 0.119783) 59 Ru ( 0.000000, 0.000000, 0.002983) 60 Ru ( 0.000000, 0.000000, 0.169253) 61 Ru ( 0.000000, 0.000000, 0.180561) 62 Ru ( 0.000000, 0.000000, -0.527312) 63 Ru ( 0.000000, 0.000000, 0.076814) 64 Ru ( 0.000000, 0.000000, -0.039304) 65 Ru ( 0.000000, 0.000000, -0.071135) 66 Ru ( 0.000000, 0.000000, 0.073434) 67 Ru ( 0.000000, 0.000000, 0.034982) 68 O ( 0.000000, 0.000000, 0.017037) 69 O ( 0.000000, 0.000000, 0.083427) 70 O ( 0.000000, 0.000000, 0.040268) 71 O ( 0.000000, 0.000000, -0.007428) 72 Ni ( 0.000000, 0.000000, 0.123910) 73 Ni ( 0.000000, 0.000000, 0.651709) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.936560 Potential: -548.506689 External: +0.000000 XC: -385.589917 Entropy (-ST): -1.722097 Local: +23.978560 -------------------------- Free energy: -521.903583 Extrapolated: -521.042534 Dipole-layer corrected work functions: 5.655644, 6.724976 eV Spin contamination: 2.790321 electrons Fermi level: -6.19031 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29450 0.24640 -6.33594 0.27032 0 341 -6.22469 0.19503 -6.21683 0.18864 0 342 -6.17709 0.15567 -6.14460 0.12923 0 343 -6.12761 0.11606 -6.13865 0.12455 1 340 -6.21810 0.18968 -6.28183 0.23802 1 341 -6.20643 0.18007 -6.21713 0.18888 1 342 -6.13345 0.12052 -6.19964 0.17443 1 343 -6.08650 0.08717 -6.10055 0.09652 No gap Forces in eV/Ang: 0 O 0.00008 0.06247 -0.36276 1 O 0.00025 -0.02313 0.43945 2 O -0.47485 -0.00397 -0.67021 3 O 0.47489 -0.00391 -0.67012 4 O 0.00197 -0.01465 -0.02615 5 O -0.00022 0.11179 0.15151 6 O -0.02627 0.00847 -0.07292 7 O 0.02594 0.00845 -0.07458 8 O -0.01292 -0.20690 -0.19598 9 O 0.00115 0.00071 -0.02751 10 O 0.02261 0.02361 -0.01383 11 O -0.02056 0.02817 -0.02174 12 O -0.01394 0.08732 -0.06467 13 O -0.04138 0.01053 0.01668 14 O -0.00010 -0.02485 -0.38808 15 O 0.00052 0.01043 0.41033 16 O -0.47233 0.00191 -0.67025 17 O 0.47243 0.00188 -0.67017 18 O -0.00275 -0.00380 -0.01628 19 O -0.00115 -0.01546 0.53954 20 O -0.03599 -0.00672 -0.05834 21 O 0.03584 -0.00673 -0.06066 22 O -0.00091 -0.01939 -0.04047 23 O -0.00215 -0.01066 -0.03594 24 O -0.00620 -0.04835 -0.01931 25 O 0.00333 -0.04521 -0.02738 26 O -0.05923 -0.00681 -0.00636 27 O 0.06178 -0.00862 -0.02074 28 O 0.00002 -0.02613 -0.35797 29 O 0.00064 0.02014 0.44634 30 O -0.46363 0.00165 -0.66949 31 O 0.46362 0.00155 -0.66939 32 O 0.00117 -0.00724 -0.03294 33 O -0.00163 -0.00883 0.26946 34 O -0.05443 0.01056 -0.01879 35 O 0.05402 0.01082 -0.02064 36 O -0.00126 -0.03125 -0.02653 37 O -0.00665 -0.01440 -0.03972 38 O -0.03626 -0.00078 0.05599 39 O 0.03870 -0.00504 0.05833 40 O -0.01028 0.01793 -0.02596 41 O 0.00032 -0.02866 -0.02678 42 O 0.00182 -0.02722 -0.01800 43 O -0.00008 0.00527 1.48280 44 O 0.00014 0.00026 1.47425 45 O 0.00011 -0.00846 1.49041 46 Ru 0.00010 0.00537 1.65106 47 Ru -0.00020 -0.00238 -2.43263 48 Ru -0.00104 0.03778 0.48263 49 Ru 0.00026 0.10566 -0.26904 50 Ru -0.00209 -0.03374 -0.07274 51 Ru -0.00268 0.01392 0.01303 52 Ru 0.00453 0.00909 0.06535 53 Ru 0.01719 0.12711 0.28016 54 Ru 0.00005 -0.00033 1.67367 55 Ru -0.00057 -0.00014 -2.42694 56 Ru -0.00183 0.00451 0.48111 57 Ru 0.00020 -0.04399 -0.30259 58 Ru -0.00087 -0.02214 0.00330 59 Ru 0.00082 -0.01402 0.00227 60 Ru 0.00585 0.01119 0.02391 61 Ru 0.00004 -0.00717 1.64284 62 Ru -0.00027 -0.00102 -2.41253 63 Ru -0.00195 -0.02843 0.47093 64 Ru 0.00008 -0.08378 -0.43954 65 Ru 0.00273 -0.02956 -0.03989 66 Ru 0.00036 0.03026 -0.03124 67 Ru -0.01177 0.01506 0.06736 68 O 0.02585 0.04808 -0.00222 69 O -0.00363 -0.10538 -0.02659 70 O -0.00293 0.00394 -0.02247 71 O -0.00710 -0.00431 -0.00335 72 Ni -0.00436 0.01826 0.06722 73 Ni -0.00434 -0.10683 -0.00385 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196743 0.016894 20.175299 ( 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 -0.004935 -0.050667 23.317433 ( 0.0000, 0.0000, 0.0000) 9 O 3.195872 0.003179 22.707977 ( 0.0000, 0.0000, 0.0000) 10 O 1.238873 1.574029 21.432096 ( 0.0000, 0.0000, 0.0000) 11 O 5.153844 1.574128 21.430473 ( 0.0000, 0.0000, 0.0000) 12 O -0.004234 -0.029409 25.755980 ( 0.0000, 0.0000, 0.0000) 13 O 4.434607 1.525484 24.666183 ( 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 3.196682 3.109917 20.168796 ( 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 -0.004334 3.070532 23.480583 ( 0.0000, 0.0000, 0.0000) 23 O 3.196593 3.096140 22.755462 ( 0.0000, 0.0000, 0.0000) 24 O 1.243441 4.655334 21.426276 ( 0.0000, 0.0000, 0.0000) 25 O 5.149525 4.654936 21.426090 ( 0.0000, 0.0000, 0.0000) 26 O 4.437274 4.704140 24.628253 ( 0.0000, 0.0000, 0.0000) 27 O 1.950429 4.702869 24.621498 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196647 6.213866 20.183405 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003345 6.282550 23.252475 ( 0.0000, 0.0000, 0.0000) 37 O 3.196175 6.220085 22.664747 ( 0.0000, 0.0000, 0.0000) 38 O 1.256328 7.791602 21.364139 ( 0.0000, 0.0000, 0.0000) 39 O 5.136757 7.791679 21.363022 ( 0.0000, 0.0000, 0.0000) 40 O -0.005057 6.234457 25.706926 ( 0.0000, 0.0000, 0.0000) 41 O 4.409512 7.745252 24.591261 ( 0.0000, 0.0000, 0.0000) 42 O 1.972985 7.749647 24.588951 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001206 0.015298 21.393223 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196678 1.559444 21.464287 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191664 -0.030286 24.881859 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005007 1.397515 24.590103 ( 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 -0.001355 3.121197 21.460376 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196286 4.662676 21.459028 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193582 3.155614 24.814462 ( 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 -0.001255 6.232392 21.416211 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196572 7.776368 21.452183 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192894 6.226858 24.933146 ( 0.0000, 0.0000, 0.0000) 68 O 3.182000 6.210441 26.611620 ( 0.0000, 0.0000, 0.0000) 69 O 3.188100 3.123490 26.522408 ( 0.0000, 0.0000, 0.0000) 70 O 3.197156 -0.043407 26.573981 ( 0.0000, 0.0000, 0.0000) 71 O 1.952252 1.523937 24.667633 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005018 7.718723 24.571598 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003873 4.771963 24.559663 ( 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 20:00:20 -2.70 +inf -521.113355 2 1 -0.3762 iter: 2 20:01:17 -2.78 -2.75 -526.156000 2 1 -0.1274 iter: 3 20:02:15 -2.85 -1.70 -521.065517 3 1 -0.3468 iter: 4 20:03:12 -3.48 -2.96 -521.106490 3 1 -0.3301 iter: 5 20:04:09 -4.06 -2.80 -521.058476 3 1 -0.3852 iter: 6 20:05:07 -4.54 -3.30 -521.045103 3 1 -0.4128 iter: 7 20:06:04 -5.06 -3.38 -521.048169 2 1 -0.4195 iter: 8 20:07:02 -5.17 -3.52 -521.045314 2 1 -0.4074 iter: 9 20:08:00 -5.42 -3.70 -521.052540 2 1 -0.4005 iter: 10 20:08:57 -5.70 -3.41 -521.046193 2 1 -0.4013 iter: 11 20:09:54 -5.68 -3.82 -521.047287 2 1 -0.4072 iter: 12 20:10:52 -5.68 -3.84 -521.046678 2 1 -0.4067 iter: 13 20:11:49 -5.87 -3.98 -521.046690 2 1 -0.4069 iter: 14 20:12:46 -6.04 -4.02 -521.046012 2 1 -0.4044 iter: 15 20:13:43 -6.07 -4.05 -521.043430 2 1 -0.4148 iter: 16 20:14:41 -5.91 -3.47 -521.046679 2 1 -0.4124 iter: 17 20:15:38 -6.49 -4.30 -521.046024 2 1 -0.4092 iter: 18 20:16:36 -7.04 -4.39 -521.045528 2 1 -0.4089 iter: 19 20:17:33 -7.38 -4.50 -521.045805 2 1 -0.4094 iter: 20 20:18:31 -7.46 -4.56 -521.045445 2 1 -0.4097 Converged after 20 iterations. Dipole moment: (-54.121324, -39.901729, -0.350660) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.407001) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002530) 1 O ( 0.000000, 0.000000, -0.022078) 2 O ( 0.000000, 0.000000, 0.010820) 3 O ( 0.000000, 0.000000, 0.010816) 4 O ( 0.000000, 0.000000, 0.001436) 5 O ( 0.000000, 0.000000, -0.000257) 6 O ( 0.000000, 0.000000, 0.000921) 7 O ( 0.000000, 0.000000, 0.000923) 8 O ( 0.000000, 0.000000, -0.004498) 9 O ( 0.000000, 0.000000, -0.003802) 10 O ( 0.000000, 0.000000, 0.004478) 11 O ( 0.000000, 0.000000, 0.004501) 12 O ( 0.000000, 0.000000, -0.063485) 13 O ( 0.000000, 0.000000, -0.007115) 14 O ( 0.000000, 0.000000, 0.000540) 15 O ( 0.000000, 0.000000, -0.021429) 16 O ( 0.000000, 0.000000, 0.011096) 17 O ( 0.000000, 0.000000, 0.011094) 18 O ( 0.000000, 0.000000, 0.001862) 19 O ( 0.000000, 0.000000, -0.005671) 20 O ( 0.000000, 0.000000, 0.001106) 21 O ( 0.000000, 0.000000, 0.001105) 22 O ( 0.000000, 0.000000, 0.008357) 23 O ( 0.000000, 0.000000, -0.010325) 24 O ( 0.000000, 0.000000, 0.001904) 25 O ( 0.000000, 0.000000, 0.001935) 26 O ( 0.000000, 0.000000, 0.007279) 27 O ( 0.000000, 0.000000, 0.007135) 28 O ( 0.000000, 0.000000, 0.003300) 29 O ( 0.000000, 0.000000, -0.021968) 30 O ( 0.000000, 0.000000, 0.011308) 31 O ( 0.000000, 0.000000, 0.011305) 32 O ( 0.000000, 0.000000, 0.002042) 33 O ( 0.000000, 0.000000, -0.000132) 34 O ( 0.000000, 0.000000, 0.001346) 35 O ( 0.000000, 0.000000, 0.001348) 36 O ( 0.000000, 0.000000, 0.102761) 37 O ( 0.000000, 0.000000, 0.003708) 38 O ( 0.000000, 0.000000, 0.000564) 39 O ( 0.000000, 0.000000, 0.000639) 40 O ( 0.000000, 0.000000, 0.079037) 41 O ( 0.000000, 0.000000, 0.000118) 42 O ( 0.000000, 0.000000, 0.000112) 43 O ( 0.000000, 0.000000, -0.131209) 44 O ( 0.000000, 0.000000, -0.137876) 45 O ( 0.000000, 0.000000, -0.130300) 46 Ru ( 0.000000, 0.000000, 0.171831) 47 Ru ( 0.000000, 0.000000, -0.557795) 48 Ru ( 0.000000, 0.000000, 0.076923) 49 Ru ( 0.000000, 0.000000, -0.052510) 50 Ru ( 0.000000, 0.000000, 0.025048) 51 Ru ( 0.000000, 0.000000, -0.094276) 52 Ru ( 0.000000, 0.000000, 0.057512) 53 Ru ( 0.000000, 0.000000, -0.237040) 54 Ru ( 0.000000, 0.000000, 0.155909) 55 Ru ( 0.000000, 0.000000, -0.549175) 56 Ru ( 0.000000, 0.000000, 0.082825) 57 Ru ( 0.000000, 0.000000, -0.043734) 58 Ru ( 0.000000, 0.000000, 0.117391) 59 Ru ( 0.000000, 0.000000, 0.000403) 60 Ru ( 0.000000, 0.000000, 0.165390) 61 Ru ( 0.000000, 0.000000, 0.179767) 62 Ru ( 0.000000, 0.000000, -0.525848) 63 Ru ( 0.000000, 0.000000, 0.076591) 64 Ru ( 0.000000, 0.000000, -0.039412) 65 Ru ( 0.000000, 0.000000, -0.069828) 66 Ru ( 0.000000, 0.000000, 0.073777) 67 Ru ( 0.000000, 0.000000, 0.032732) 68 O ( 0.000000, 0.000000, 0.015661) 69 O ( 0.000000, 0.000000, 0.081158) 70 O ( 0.000000, 0.000000, 0.037089) 71 O ( 0.000000, 0.000000, -0.007035) 72 Ni ( 0.000000, 0.000000, 0.113178) 73 Ni ( 0.000000, 0.000000, 0.651405) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.710782 Potential: -548.337015 External: +0.000000 XC: -385.521051 Entropy (-ST): -1.723004 Local: +23.963340 -------------------------- Free energy: -521.906947 Extrapolated: -521.045445 Dipole-layer corrected work functions: 5.655573, 6.719445 eV Spin contamination: 2.750682 electrons Fermi level: -6.18751 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29226 0.24676 -6.33207 0.26977 0 341 -6.22304 0.19597 -6.21462 0.18912 0 342 -6.17526 0.15647 -6.14587 0.13246 0 343 -6.12429 0.11567 -6.13675 0.12526 1 340 -6.21565 0.18997 -6.27892 0.23795 1 341 -6.20345 0.17992 -6.21417 0.18875 1 342 -6.12976 0.11984 -6.19705 0.17462 1 343 -6.08448 0.08767 -6.09832 0.09691 No gap Forces in eV/Ang: 0 O 0.00006 0.06158 -0.36106 1 O 0.00020 -0.02336 0.43739 2 O -0.47604 -0.00406 -0.66992 3 O 0.47609 -0.00399 -0.66983 4 O 0.00079 0.00737 -0.00493 5 O -0.00040 0.10002 0.17903 6 O -0.02594 0.00802 -0.07366 7 O 0.02561 0.00791 -0.07527 8 O -0.01452 -0.03483 -0.05391 9 O -0.00070 -0.00734 -0.04038 10 O 0.00891 0.00668 -0.00914 11 O -0.01248 0.00915 -0.01875 12 O 0.01070 -0.05264 -0.02798 13 O -0.01766 -0.02889 0.01847 14 O -0.00010 -0.02522 -0.38620 15 O 0.00053 0.01120 0.40733 16 O -0.47361 0.00191 -0.66959 17 O 0.47371 0.00189 -0.66952 18 O -0.00222 -0.00397 -0.00248 19 O -0.00112 -0.02137 0.52348 20 O -0.03739 -0.00682 -0.05769 21 O 0.03712 -0.00685 -0.05993 22 O 0.00049 -0.03017 0.00330 23 O 0.00236 -0.00397 0.02315 24 O 0.00093 -0.03223 -0.00122 25 O 0.00029 -0.02930 -0.00944 26 O -0.02413 -0.00396 0.00038 27 O 0.02273 -0.00849 -0.00676 28 O 0.00004 -0.02758 -0.35609 29 O 0.00065 0.01911 0.44338 30 O -0.46484 0.00183 -0.66895 31 O 0.46485 0.00173 -0.66884 32 O 0.00127 -0.00676 -0.01628 33 O -0.00176 -0.00408 0.28016 34 O -0.05344 0.00881 -0.02322 35 O 0.05302 0.00915 -0.02497 36 O 0.00005 -0.01878 -0.00200 37 O -0.00474 -0.00074 -0.03414 38 O -0.02431 -0.01562 -0.00217 39 O 0.02345 -0.01721 -0.00267 40 O -0.01072 -0.00015 -0.03480 41 O -0.01074 -0.00959 -0.02395 42 O 0.00056 -0.01024 -0.01837 43 O -0.00007 0.00539 1.48548 44 O 0.00014 0.00058 1.47579 45 O 0.00011 -0.00858 1.49204 46 Ru 0.00008 0.00558 1.65348 47 Ru -0.00021 -0.00141 -2.43384 48 Ru -0.00094 0.03247 0.47122 49 Ru 0.00032 0.10591 -0.27259 50 Ru -0.00127 -0.00140 -0.04366 51 Ru -0.00121 0.00080 0.00402 52 Ru 0.00087 0.00530 0.02192 53 Ru 0.00420 0.01497 0.06028 54 Ru 0.00004 -0.00061 1.67544 55 Ru -0.00058 -0.00040 -2.42642 56 Ru -0.00189 -0.00032 0.47029 57 Ru 0.00039 -0.04118 -0.30532 58 Ru -0.00044 -0.01855 -0.00434 59 Ru 0.00067 -0.00257 -0.00033 60 Ru 0.00270 0.00998 -0.01380 61 Ru 0.00002 -0.00694 1.64521 62 Ru -0.00028 -0.00118 -2.41251 63 Ru -0.00201 -0.02167 0.46925 64 Ru 0.00020 -0.08028 -0.43890 65 Ru 0.00187 -0.02635 -0.01859 66 Ru 0.00067 0.01412 -0.02305 67 Ru -0.00705 0.00886 0.03409 68 O 0.01815 0.04592 0.03368 69 O -0.01794 -0.10265 -0.00402 70 O -0.00342 0.00398 0.03774 71 O -0.00321 -0.03588 0.00085 72 Ni -0.00292 0.01689 0.01220 73 Ni -0.00366 -0.05565 0.00162 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196737 0.017726 20.175702 ( 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 -0.005383 -0.051089 23.315293 ( 0.0000, 0.0000, 0.0000) 9 O 3.195832 0.002763 22.706582 ( 0.0000, 0.0000, 0.0000) 10 O 1.238759 1.574053 21.432438 ( 0.0000, 0.0000, 0.0000) 11 O 5.153833 1.574209 21.430541 ( 0.0000, 0.0000, 0.0000) 12 O -0.003802 -0.033689 25.753887 ( 0.0000, 0.0000, 0.0000) 13 O 4.435107 1.524007 24.666071 ( 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 3.196640 3.110132 20.169065 ( 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 -0.004396 3.069701 23.481420 ( 0.0000, 0.0000, 0.0000) 23 O 3.196729 3.096001 22.756804 ( 0.0000, 0.0000, 0.0000) 24 O 1.243532 4.655020 21.426889 ( 0.0000, 0.0000, 0.0000) 25 O 5.149486 4.654708 21.426510 ( 0.0000, 0.0000, 0.0000) 26 O 4.437027 4.704389 24.629283 ( 0.0000, 0.0000, 0.0000) 27 O 1.950580 4.702977 24.622148 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196692 6.213552 20.183078 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003325 6.282051 23.252427 ( 0.0000, 0.0000, 0.0000) 37 O 3.196072 6.220548 22.664745 ( 0.0000, 0.0000, 0.0000) 38 O 1.255816 7.791308 21.362581 ( 0.0000, 0.0000, 0.0000) 39 O 5.137313 7.791342 21.361452 ( 0.0000, 0.0000, 0.0000) 40 O -0.005332 6.235446 25.705847 ( 0.0000, 0.0000, 0.0000) 41 O 4.409146 7.745541 24.591042 ( 0.0000, 0.0000, 0.0000) 42 O 1.972886 7.749961 24.588866 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001242 0.015187 21.391874 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196649 1.559782 21.464561 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191611 -0.030422 24.883634 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004925 1.395940 24.589853 ( 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 -0.001369 3.120952 21.460587 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196340 4.663016 21.459597 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193659 3.156195 24.813750 ( 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 -0.001198 6.231838 21.415394 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196611 7.776502 21.451588 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192699 6.227324 24.934500 ( 0.0000, 0.0000, 0.0000) 68 O 3.182337 6.211997 26.612838 ( 0.0000, 0.0000, 0.0000) 69 O 3.187750 3.120016 26.521507 ( 0.0000, 0.0000, 0.0000) 70 O 3.197020 -0.043401 26.575639 ( 0.0000, 0.0000, 0.0000) 71 O 1.951506 1.522326 24.667209 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005142 7.718276 24.570243 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.003978 4.771739 24.560541 ( 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 20:20:43 -3.63 +inf -521.168607 3 1 -0.3182 iter: 2 20:21:40 -2.59 -2.63 -533.032433 3 1 -0.2372 iter: 3 20:22:38 -2.62 -1.53 -521.019208 3 1 -0.3669 iter: 4 20:23:35 -3.31 -3.19 -521.076489 3 1 -0.3808 iter: 5 20:24:33 -3.91 -2.97 -521.051525 3 1 -0.4326 iter: 6 20:25:30 -4.36 -3.48 -521.045899 3 1 -0.4393 iter: 7 20:26:28 -4.80 -3.59 -521.046778 2 1 -0.4451 iter: 8 20:27:25 -5.13 -3.40 -521.044746 2 1 -0.4362 iter: 9 20:28:23 -5.33 -3.31 -521.047584 2 1 -0.4293 iter: 10 20:29:20 -5.87 -4.00 -521.046912 2 1 -0.4229 iter: 11 20:30:17 -6.23 -4.01 -521.046761 2 1 -0.4205 iter: 12 20:31:15 -6.45 -4.15 -521.047341 2 1 -0.4205 iter: 13 20:32:12 -6.62 -4.28 -521.047452 2 1 -0.4181 iter: 14 20:33:10 -7.15 -4.37 -521.046627 2 1 -0.4180 iter: 15 20:34:07 -6.92 -4.28 -521.047936 2 1 -0.4170 iter: 16 20:35:05 -7.07 -4.21 -521.047309 2 1 -0.4160 iter: 17 20:36:02 -7.29 -4.40 -521.047351 2 1 -0.4169 iter: 18 20:37:00 -7.40 -4.59 -521.046794 2 1 -0.4178 Converged after 18 iterations. Dipole moment: (-54.098555, -39.505156, -0.349676) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.415557) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002506) 1 O ( 0.000000, 0.000000, -0.022044) 2 O ( 0.000000, 0.000000, 0.010803) 3 O ( 0.000000, 0.000000, 0.010799) 4 O ( 0.000000, 0.000000, 0.001372) 5 O ( 0.000000, 0.000000, -0.000300) 6 O ( 0.000000, 0.000000, 0.000928) 7 O ( 0.000000, 0.000000, 0.000930) 8 O ( 0.000000, 0.000000, -0.004191) 9 O ( 0.000000, 0.000000, -0.003536) 10 O ( 0.000000, 0.000000, 0.004410) 11 O ( 0.000000, 0.000000, 0.004434) 12 O ( 0.000000, 0.000000, -0.060393) 13 O ( 0.000000, 0.000000, -0.006803) 14 O ( 0.000000, 0.000000, 0.000583) 15 O ( 0.000000, 0.000000, -0.021370) 16 O ( 0.000000, 0.000000, 0.011073) 17 O ( 0.000000, 0.000000, 0.011071) 18 O ( 0.000000, 0.000000, 0.001768) 19 O ( 0.000000, 0.000000, -0.005520) 20 O ( 0.000000, 0.000000, 0.001117) 21 O ( 0.000000, 0.000000, 0.001116) 22 O ( 0.000000, 0.000000, 0.007983) 23 O ( 0.000000, 0.000000, -0.010259) 24 O ( 0.000000, 0.000000, 0.001822) 25 O ( 0.000000, 0.000000, 0.001853) 26 O ( 0.000000, 0.000000, 0.007371) 27 O ( 0.000000, 0.000000, 0.007228) 28 O ( 0.000000, 0.000000, 0.003291) 29 O ( 0.000000, 0.000000, -0.021915) 30 O ( 0.000000, 0.000000, 0.011252) 31 O ( 0.000000, 0.000000, 0.011249) 32 O ( 0.000000, 0.000000, 0.001919) 33 O ( 0.000000, 0.000000, -0.000138) 34 O ( 0.000000, 0.000000, 0.001347) 35 O ( 0.000000, 0.000000, 0.001350) 36 O ( 0.000000, 0.000000, 0.102347) 37 O ( 0.000000, 0.000000, 0.003727) 38 O ( 0.000000, 0.000000, 0.000533) 39 O ( 0.000000, 0.000000, 0.000609) 40 O ( 0.000000, 0.000000, 0.077499) 41 O ( 0.000000, 0.000000, 0.000093) 42 O ( 0.000000, 0.000000, 0.000092) 43 O ( 0.000000, 0.000000, -0.131543) 44 O ( 0.000000, 0.000000, -0.138227) 45 O ( 0.000000, 0.000000, -0.130636) 46 Ru ( 0.000000, 0.000000, 0.171253) 47 Ru ( 0.000000, 0.000000, -0.558779) 48 Ru ( 0.000000, 0.000000, 0.076719) 49 Ru ( 0.000000, 0.000000, -0.051593) 50 Ru ( 0.000000, 0.000000, 0.024659) 51 Ru ( 0.000000, 0.000000, -0.094586) 52 Ru ( 0.000000, 0.000000, 0.054153) 53 Ru ( 0.000000, 0.000000, -0.225182) 54 Ru ( 0.000000, 0.000000, 0.156232) 55 Ru ( 0.000000, 0.000000, -0.550394) 56 Ru ( 0.000000, 0.000000, 0.083001) 57 Ru ( 0.000000, 0.000000, -0.043245) 58 Ru ( 0.000000, 0.000000, 0.114858) 59 Ru ( 0.000000, 0.000000, -0.001052) 60 Ru ( 0.000000, 0.000000, 0.164702) 61 Ru ( 0.000000, 0.000000, 0.179254) 62 Ru ( 0.000000, 0.000000, -0.526604) 63 Ru ( 0.000000, 0.000000, 0.076642) 64 Ru ( 0.000000, 0.000000, -0.039409) 65 Ru ( 0.000000, 0.000000, -0.068569) 66 Ru ( 0.000000, 0.000000, 0.074016) 67 Ru ( 0.000000, 0.000000, 0.031697) 68 O ( 0.000000, 0.000000, 0.015097) 69 O ( 0.000000, 0.000000, 0.080914) 70 O ( 0.000000, 0.000000, 0.035256) 71 O ( 0.000000, 0.000000, -0.006729) 72 Ni ( 0.000000, 0.000000, 0.105734) 73 Ni ( 0.000000, 0.000000, 0.649959) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.797611 Potential: -548.419523 External: +0.000000 XC: -385.533954 Entropy (-ST): -1.722647 Local: +23.970395 -------------------------- Free energy: -521.908118 Extrapolated: -521.046794 Dipole-layer corrected work functions: 5.655921, 6.716807 eV Spin contamination: 2.723401 electrons Fermi level: -6.18636 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.29066 0.24647 -6.33170 0.27017 0 341 -6.22180 0.19589 -6.21325 0.18894 0 342 -6.17386 0.15626 -6.14653 0.13390 0 343 -6.12286 0.11546 -6.13541 0.12510 1 340 -6.21406 0.18960 -6.27821 0.23824 1 341 -6.20208 0.17973 -6.21289 0.18864 1 342 -6.12868 0.11989 -6.19554 0.17431 1 343 -6.08247 0.08712 -6.09714 0.09688 No gap Forces in eV/Ang: 0 O 0.00009 0.06182 -0.36098 1 O 0.00022 -0.02350 0.43682 2 O -0.47642 -0.00405 -0.67021 3 O 0.47648 -0.00399 -0.67011 4 O 0.00090 -0.00012 -0.01372 5 O -0.00028 0.10428 0.16096 6 O -0.02577 0.00832 -0.07417 7 O 0.02543 0.00819 -0.07573 8 O -0.01479 -0.06242 -0.06184 9 O -0.00015 -0.00556 -0.03510 10 O 0.01291 0.00982 -0.01448 11 O -0.01613 0.01226 -0.02364 12 O 0.00205 -0.00243 -0.02038 13 O -0.02857 -0.01974 0.02173 14 O -0.00011 -0.02490 -0.38774 15 O 0.00057 0.01085 0.40746 16 O -0.47401 0.00188 -0.66998 17 O 0.47412 0.00186 -0.66990 18 O -0.00262 -0.00343 -0.00386 19 O -0.00083 -0.02111 0.52940 20 O -0.03690 -0.00727 -0.05880 21 O 0.03662 -0.00717 -0.06099 22 O -0.00048 -0.02547 0.00376 23 O 0.00111 -0.01184 0.01170 24 O 0.00115 -0.03520 -0.00532 25 O -0.00062 -0.03260 -0.01239 26 O -0.02948 -0.00346 0.00522 27 O 0.02586 -0.00484 -0.00331 28 O 0.00003 -0.02836 -0.35638 29 O 0.00062 0.01973 0.44277 30 O -0.46524 0.00182 -0.66930 31 O 0.46523 0.00172 -0.66920 32 O 0.00076 -0.00479 -0.01622 33 O -0.00137 -0.00960 0.27082 34 O -0.05460 0.00984 -0.02248 35 O 0.05417 0.01009 -0.02416 36 O -0.00047 -0.02090 -0.02562 37 O -0.00414 -0.00321 -0.03425 38 O -0.01820 -0.01503 0.00684 39 O 0.01750 -0.01762 0.00611 40 O -0.00951 0.00548 -0.01299 41 O -0.01240 -0.01326 -0.02745 42 O 0.00469 -0.01598 -0.02163 43 O -0.00006 0.00551 1.48627 44 O 0.00015 0.00046 1.47668 45 O 0.00011 -0.00862 1.49303 46 Ru 0.00008 0.00557 1.65327 47 Ru -0.00024 -0.00188 -2.43542 48 Ru -0.00093 0.03343 0.47439 49 Ru 0.00032 0.10604 -0.27609 50 Ru -0.00089 -0.00891 -0.02217 51 Ru -0.00209 0.01751 0.00856 52 Ru -0.00000 0.01212 0.00713 53 Ru 0.00205 0.01149 0.07743 54 Ru 0.00005 -0.00056 1.67569 55 Ru -0.00058 -0.00008 -2.42865 56 Ru -0.00205 0.00119 0.47477 57 Ru 0.00036 -0.04143 -0.30662 58 Ru -0.00052 -0.01254 0.00248 59 Ru -0.00027 -0.01299 -0.00057 60 Ru 0.00124 -0.00077 -0.00980 61 Ru 0.00002 -0.00698 1.64520 62 Ru -0.00027 -0.00115 -2.41425 63 Ru -0.00195 -0.02413 0.46704 64 Ru 0.00018 -0.08068 -0.44604 65 Ru 0.00152 -0.02304 0.00647 66 Ru 0.00036 0.00391 -0.01342 67 Ru -0.00808 0.00327 0.01867 68 O 0.02261 0.04855 0.03813 69 O -0.00979 -0.11219 -0.00135 70 O -0.00313 0.00310 0.02949 71 O 0.00621 -0.03022 0.00235 72 Ni -0.00407 0.01654 -0.00720 73 Ni -0.00328 -0.06122 -0.01401 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196756 0.020548 20.176437 ( 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 -0.007628 -0.055287 23.304559 ( 0.0000, 0.0000, 0.0000) 9 O 3.195689 0.001052 22.700163 ( 0.0000, 0.0000, 0.0000) 10 O 1.238958 1.574520 21.432952 ( 0.0000, 0.0000, 0.0000) 11 O 5.153052 1.575003 21.429680 ( 0.0000, 0.0000, 0.0000) 12 O -0.002355 -0.047861 25.746039 ( 0.0000, 0.0000, 0.0000) 13 O 4.435899 1.518199 24.666515 ( 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 3.196377 3.110755 20.169877 ( 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 -0.004640 3.065534 23.484304 ( 0.0000, 0.0000, 0.0000) 23 O 3.197247 3.094994 22.761652 ( 0.0000, 0.0000, 0.0000) 24 O 1.243924 4.652298 21.428727 ( 0.0000, 0.0000, 0.0000) 25 O 5.149281 4.652406 21.427341 ( 0.0000, 0.0000, 0.0000) 26 O 4.434698 4.704970 24.632866 ( 0.0000, 0.0000, 0.0000) 27 O 1.952328 4.703000 24.623968 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196891 6.212257 20.181055 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003278 6.278540 23.251249 ( 0.0000, 0.0000, 0.0000) 37 O 3.195503 6.222077 22.662930 ( 0.0000, 0.0000, 0.0000) 38 O 1.252979 7.789619 21.357739 ( 0.0000, 0.0000, 0.0000) 39 O 5.140302 7.789379 21.356525 ( 0.0000, 0.0000, 0.0000) 40 O -0.006722 6.239351 25.701239 ( 0.0000, 0.0000, 0.0000) 41 O 4.407383 7.745990 24.588933 ( 0.0000, 0.0000, 0.0000) 42 O 1.972711 7.750333 24.587497 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001404 0.014084 21.386483 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196450 1.561877 21.465900 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191437 -0.030549 24.890375 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004522 1.391641 24.593046 ( 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 -0.001442 3.119407 21.461110 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196533 4.663618 21.461655 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193999 3.158356 24.811364 ( 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 -0.000924 6.228707 21.412867 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196775 7.776999 21.448770 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191644 6.228997 24.940332 ( 0.0000, 0.0000, 0.0000) 68 O 3.184558 6.219769 26.618983 ( 0.0000, 0.0000, 0.0000) 69 O 3.186207 3.102697 26.518042 ( 0.0000, 0.0000, 0.0000) 70 O 3.196403 -0.043287 26.582581 ( 0.0000, 0.0000, 0.0000) 71 O 1.948914 1.515502 24.665662 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005777 7.716959 24.565005 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004502 4.768254 24.563185 ( 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 20:39:11 -2.45 +inf -521.393577 3 1 -0.1177 iter: 2 20:40:09 -2.02 -2.35 -557.565021 2 1 +0.2021 iter: 3 20:41:06 -2.14 -1.35 -521.077464 3 1 -0.2091 iter: 4 20:42:04 -2.83 -2.62 -521.055070 3 1 -0.3168 iter: 5 20:43:01 -3.52 -2.93 -521.050960 3 1 -0.4169 iter: 6 20:43:58 -3.96 -3.22 -521.049785 3 1 -0.4418 iter: 7 20:44:56 -4.30 -3.09 -521.047822 2 1 -0.4358 iter: 8 20:45:53 -4.52 -3.23 -521.056144 3 1 -0.4264 iter: 9 20:46:51 -5.16 -3.50 -521.053178 2 1 -0.4200 iter: 10 20:47:48 -5.35 -3.58 -521.052872 2 1 -0.4218 iter: 11 20:48:46 -5.24 -3.64 -521.049097 2 1 -0.4363 iter: 12 20:49:43 -5.32 -3.33 -521.050928 2 1 -0.4273 iter: 13 20:50:40 -5.68 -3.82 -521.052791 3 1 -0.4250 iter: 14 20:51:38 -5.77 -3.85 -521.049551 3 1 -0.4204 iter: 15 20:52:35 -6.28 -4.01 -521.050977 2 1 -0.4227 iter: 16 20:53:33 -6.41 -4.08 -521.050562 2 1 -0.4235 iter: 17 20:54:30 -6.42 -4.20 -521.048510 2 1 -0.4290 iter: 18 20:55:28 -6.49 -3.76 -521.050284 2 1 -0.4276 iter: 19 20:56:25 -7.22 -4.35 -521.050231 2 1 -0.4272 iter: 20 20:57:23 -7.22 -4.35 -521.050161 2 1 -0.4261 iter: 21 20:58:20 -7.30 -4.47 -521.050460 2 1 -0.4278 iter: 22 20:59:17 -7.40 -4.46 -521.050695 2 1 -0.4278 iter: 23 21:00:15 -7.41 -4.68 -521.049755 2 1 -0.4289 Converged after 23 iterations. Dipole moment: (-53.943751, -37.888649, -0.345410) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.425509) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002533) 1 O ( 0.000000, 0.000000, -0.022097) 2 O ( 0.000000, 0.000000, 0.010699) 3 O ( 0.000000, 0.000000, 0.010695) 4 O ( 0.000000, 0.000000, 0.001248) 5 O ( 0.000000, 0.000000, -0.000338) 6 O ( 0.000000, 0.000000, 0.000912) 7 O ( 0.000000, 0.000000, 0.000911) 8 O ( 0.000000, 0.000000, -0.003568) 9 O ( 0.000000, 0.000000, -0.003020) 10 O ( 0.000000, 0.000000, 0.004368) 11 O ( 0.000000, 0.000000, 0.004396) 12 O ( 0.000000, 0.000000, -0.055361) 13 O ( 0.000000, 0.000000, -0.006265) 14 O ( 0.000000, 0.000000, 0.000667) 15 O ( 0.000000, 0.000000, -0.021259) 16 O ( 0.000000, 0.000000, 0.010959) 17 O ( 0.000000, 0.000000, 0.010959) 18 O ( 0.000000, 0.000000, 0.001683) 19 O ( 0.000000, 0.000000, -0.005329) 20 O ( 0.000000, 0.000000, 0.001096) 21 O ( 0.000000, 0.000000, 0.001093) 22 O ( 0.000000, 0.000000, 0.007487) 23 O ( 0.000000, 0.000000, -0.010013) 24 O ( 0.000000, 0.000000, 0.001701) 25 O ( 0.000000, 0.000000, 0.001734) 26 O ( 0.000000, 0.000000, 0.007474) 27 O ( 0.000000, 0.000000, 0.007314) 28 O ( 0.000000, 0.000000, 0.003289) 29 O ( 0.000000, 0.000000, -0.021889) 30 O ( 0.000000, 0.000000, 0.011084) 31 O ( 0.000000, 0.000000, 0.011080) 32 O ( 0.000000, 0.000000, 0.001705) 33 O ( 0.000000, 0.000000, -0.000197) 34 O ( 0.000000, 0.000000, 0.001329) 35 O ( 0.000000, 0.000000, 0.001332) 36 O ( 0.000000, 0.000000, 0.101430) 37 O ( 0.000000, 0.000000, 0.003693) 38 O ( 0.000000, 0.000000, 0.000397) 39 O ( 0.000000, 0.000000, 0.000482) 40 O ( 0.000000, 0.000000, 0.076544) 41 O ( 0.000000, 0.000000, 0.000019) 42 O ( 0.000000, 0.000000, 0.000041) 43 O ( 0.000000, 0.000000, -0.130891) 44 O ( 0.000000, 0.000000, -0.137900) 45 O ( 0.000000, 0.000000, -0.130235) 46 Ru ( 0.000000, 0.000000, 0.168613) 47 Ru ( 0.000000, 0.000000, -0.555336) 48 Ru ( 0.000000, 0.000000, 0.075501) 49 Ru ( 0.000000, 0.000000, -0.050050) 50 Ru ( 0.000000, 0.000000, 0.024110) 51 Ru ( 0.000000, 0.000000, -0.094797) 52 Ru ( 0.000000, 0.000000, 0.048906) 53 Ru ( 0.000000, 0.000000, -0.208572) 54 Ru ( 0.000000, 0.000000, 0.155013) 55 Ru ( 0.000000, 0.000000, -0.548493) 56 Ru ( 0.000000, 0.000000, 0.082725) 57 Ru ( 0.000000, 0.000000, -0.042336) 58 Ru ( 0.000000, 0.000000, 0.112276) 59 Ru ( 0.000000, 0.000000, -0.003375) 60 Ru ( 0.000000, 0.000000, 0.158348) 61 Ru ( 0.000000, 0.000000, 0.176654) 62 Ru ( 0.000000, 0.000000, -0.523145) 63 Ru ( 0.000000, 0.000000, 0.075961) 64 Ru ( 0.000000, 0.000000, -0.039107) 65 Ru ( 0.000000, 0.000000, -0.067981) 66 Ru ( 0.000000, 0.000000, 0.075056) 67 Ru ( 0.000000, 0.000000, 0.031873) 68 O ( 0.000000, 0.000000, 0.014896) 69 O ( 0.000000, 0.000000, 0.076807) 70 O ( 0.000000, 0.000000, 0.032076) 71 O ( 0.000000, 0.000000, -0.006186) 72 Ni ( 0.000000, 0.000000, 0.096691) 73 Ni ( 0.000000, 0.000000, 0.650084) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.964455 Potential: -548.580618 External: +0.000000 XC: -385.556558 Entropy (-ST): -1.721191 Local: +23.983561 -------------------------- Free energy: -521.910351 Extrapolated: -521.049755 Dipole-layer corrected work functions: 5.657131, 6.705076 eV Spin contamination: 2.674076 electrons Fermi level: -6.18110 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28320 0.24505 -6.32848 0.27121 0 341 -6.22069 0.19923 -6.20731 0.18838 0 342 -6.16784 0.15563 -6.14733 0.13879 0 343 -6.11652 0.11465 -6.12947 0.12457 1 340 -6.20670 0.18788 -6.27347 0.23860 1 341 -6.19625 0.17927 -6.20686 0.18801 1 342 -6.12390 0.12025 -6.18917 0.17339 1 343 -6.07452 0.08540 -6.09124 0.09644 No gap Forces in eV/Ang: 0 O 0.00019 0.06135 -0.36090 1 O 0.00026 -0.02484 0.43668 2 O -0.47660 -0.00403 -0.67136 3 O 0.47666 -0.00397 -0.67127 4 O 0.00043 -0.01516 -0.01679 5 O 0.00010 0.10824 0.10145 6 O -0.02563 0.01014 -0.07539 7 O 0.02530 0.00975 -0.07689 8 O -0.01445 0.00551 0.09467 9 O 0.00527 0.01129 -0.02643 10 O 0.00957 -0.01143 -0.03078 11 O -0.01276 -0.01237 -0.03389 12 O -0.02300 0.10178 0.06476 13 O -0.03185 0.04557 0.03563 14 O -0.00017 -0.02335 -0.38993 15 O 0.00077 0.00957 0.40990 16 O -0.47455 0.00181 -0.67148 17 O 0.47473 0.00171 -0.67137 18 O -0.00291 -0.00059 -0.02315 19 O 0.00016 -0.02414 0.53650 20 O -0.03503 -0.00933 -0.06219 21 O 0.03473 -0.00869 -0.06445 22 O -0.00581 -0.00788 0.00599 23 O -0.00256 -0.03788 -0.02425 24 O 0.00529 -0.02207 -0.02048 25 O -0.00708 -0.02373 -0.01924 26 O -0.01133 0.00018 0.01887 27 O -0.00170 0.01538 0.01569 28 O 0.00002 -0.03177 -0.35736 29 O 0.00043 0.02245 0.44212 30 O -0.46572 0.00179 -0.67041 31 O 0.46569 0.00172 -0.67034 32 O -0.00188 -0.00116 0.01359 33 O 0.00013 -0.02260 0.24378 34 O -0.05714 0.01224 -0.01943 35 O 0.05673 0.01225 -0.02082 36 O -0.00395 0.00679 -0.03035 37 O 0.00108 -0.01576 -0.01367 38 O 0.04802 -0.01675 0.03084 39 O -0.05313 -0.01984 0.02996 40 O 0.00047 -0.04045 0.05480 41 O -0.01555 -0.01242 -0.02337 42 O 0.01882 -0.01923 -0.01738 43 O -0.00001 0.00623 1.48439 44 O 0.00019 0.00042 1.47583 45 O 0.00008 -0.00942 1.49132 46 Ru 0.00009 0.00565 1.65165 47 Ru -0.00035 -0.00329 -2.43876 48 Ru -0.00084 0.04312 0.47118 49 Ru 0.00018 0.11426 -0.29109 50 Ru -0.00124 0.02578 0.01266 51 Ru -0.00206 0.00675 -0.00879 52 Ru -0.00995 0.00876 -0.01478 53 Ru -0.01998 -0.10266 -0.08883 54 Ru 0.00008 -0.00026 1.67584 55 Ru -0.00064 0.00118 -2.43481 56 Ru -0.00267 0.00421 0.48220 57 Ru 0.00009 -0.04443 -0.31388 58 Ru -0.00169 -0.01101 0.02015 59 Ru -0.00317 -0.01896 -0.02574 60 Ru -0.01021 -0.02960 -0.02432 61 Ru 0.00001 -0.00733 1.64455 62 Ru -0.00024 -0.00108 -2.41704 63 Ru -0.00130 -0.03579 0.45187 64 Ru -0.00008 -0.08212 -0.46311 65 Ru -0.00095 -0.01963 0.03685 66 Ru -0.00013 -0.01389 -0.00169 67 Ru -0.00395 0.00754 0.00095 68 O 0.01800 0.04120 0.01780 69 O 0.01328 -0.07437 0.02407 70 O -0.00374 -0.01608 -0.03378 71 O 0.06130 0.04902 0.02652 72 Ni -0.00544 -0.00221 -0.07124 73 Ni -0.00235 -0.02290 -0.05336 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196768 0.019703 20.175964 ( 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 -0.007371 -0.053777 23.307970 ( 0.0000, 0.0000, 0.0000) 9 O 3.195771 0.001470 22.701024 ( 0.0000, 0.0000, 0.0000) 10 O 1.239148 1.574213 21.432278 ( 0.0000, 0.0000, 0.0000) 11 O 5.152938 1.574641 21.429205 ( 0.0000, 0.0000, 0.0000) 12 O -0.002855 -0.042969 25.749024 ( 0.0000, 0.0000, 0.0000) 13 O 4.435384 1.520093 24.667085 ( 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 3.196390 3.110477 20.169486 ( 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 -0.004608 3.065967 23.483605 ( 0.0000, 0.0000, 0.0000) 23 O 3.197117 3.094889 22.760179 ( 0.0000, 0.0000, 0.0000) 24 O 1.243905 4.652300 21.427917 ( 0.0000, 0.0000, 0.0000) 25 O 5.149249 4.652324 21.426676 ( 0.0000, 0.0000, 0.0000) 26 O 4.434882 4.704588 24.631737 ( 0.0000, 0.0000, 0.0000) 27 O 1.952124 4.702837 24.623205 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196845 6.212512 20.181416 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003324 6.278676 23.251426 ( 0.0000, 0.0000, 0.0000) 37 O 3.195584 6.221557 22.662511 ( 0.0000, 0.0000, 0.0000) 38 O 1.253643 7.789590 21.359732 ( 0.0000, 0.0000, 0.0000) 39 O 5.139536 7.789377 21.358521 ( 0.0000, 0.0000, 0.0000) 40 O -0.006505 6.237749 25.702264 ( 0.0000, 0.0000, 0.0000) 41 O 4.407582 7.745594 24.588786 ( 0.0000, 0.0000, 0.0000) 42 O 1.972938 7.749863 24.587290 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001388 0.014602 21.387838 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196467 1.561357 21.465438 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191430 -0.030481 24.888678 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004739 1.392391 24.592149 ( 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 -0.001440 3.119326 21.460681 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196469 4.663212 21.460786 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193856 3.157649 24.811900 ( 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 -0.000976 6.228771 21.413819 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196747 7.776853 21.449027 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191785 6.228571 24.939406 ( 0.0000, 0.0000, 0.0000) 68 O 3.184379 6.218769 26.618080 ( 0.0000, 0.0000, 0.0000) 69 O 3.186537 3.105267 26.519231 ( 0.0000, 0.0000, 0.0000) 70 O 3.196492 -0.043426 26.580727 ( 0.0000, 0.0000, 0.0000) 71 O 1.950000 1.517600 24.666432 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005697 7.717329 24.565925 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004445 4.768106 24.561990 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:02:26 -3.02 +inf -523.627128 3 1 +0.2538 iter: 2 21:03:24 -1.21 -1.92 -708.954843 37 1 -0.5400 iter: 3 21:04:21 -1.52 -1.06 -523.713498 37 1 -0.2304 iter: 4 21:05:19 -1.83 -1.85 -522.337060 3 1 +0.0465 iter: 5 21:06:16 -2.75 -2.13 -521.286929 3 1 -0.2686 iter: 6 21:07:14 -3.30 -2.58 -521.103277 3 1 -0.3683 iter: 7 21:08:11 -3.60 -2.76 -521.101206 3 1 -0.5131 iter: 8 21:09:09 -3.65 -2.76 -521.108008 3 1 -0.4943 iter: 9 21:10:06 -3.82 -2.64 -521.115003 3 1 -0.5038 iter: 10 21:11:03 -4.11 -2.92 -521.069408 2 1 -0.4206 iter: 11 21:12:01 -4.57 -3.14 -521.048300 2 1 -0.4450 iter: 12 21:12:58 -5.09 -3.32 -521.051609 2 1 -0.4585 iter: 13 21:13:56 -5.42 -3.29 -521.050314 3 1 -0.4494 iter: 14 21:14:53 -5.43 -3.51 -521.052385 2 1 -0.4444 iter: 15 21:15:50 -5.42 -3.73 -521.051392 3 1 -0.4427 iter: 16 21:16:48 -5.64 -3.91 -521.050391 2 1 -0.4488 iter: 17 21:17:45 -6.19 -4.04 -521.049176 2 1 -0.4450 iter: 18 21:18:42 -6.14 -4.06 -521.054225 2 1 -0.4386 iter: 19 21:19:40 -5.93 -3.58 -521.049010 2 1 -0.4452 iter: 20 21:20:37 -6.39 -3.94 -521.049545 2 1 -0.4455 iter: 21 21:21:35 -6.90 -4.38 -521.049735 2 1 -0.4466 iter: 22 21:22:32 -7.15 -4.42 -521.049701 2 1 -0.4463 iter: 23 21:23:30 -7.34 -4.50 -521.049929 2 1 -0.4478 iter: 24 21:24:27 -7.21 -4.54 -521.050874 2 1 -0.4480 iter: 25 21:25:25 -7.44 -4.50 -521.050142 2 1 -0.4487 Converged after 25 iterations. Dipole moment: (-53.936339, -38.454920, -0.347194) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.445371) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002382) 1 O ( 0.000000, 0.000000, -0.021687) 2 O ( 0.000000, 0.000000, 0.010261) 3 O ( 0.000000, 0.000000, 0.010257) 4 O ( 0.000000, 0.000000, 0.001076) 5 O ( 0.000000, 0.000000, -0.000378) 6 O ( 0.000000, 0.000000, 0.000892) 7 O ( 0.000000, 0.000000, 0.000890) 8 O ( 0.000000, 0.000000, -0.003470) 9 O ( 0.000000, 0.000000, -0.002691) 10 O ( 0.000000, 0.000000, 0.004191) 11 O ( 0.000000, 0.000000, 0.004219) 12 O ( 0.000000, 0.000000, -0.051671) 13 O ( 0.000000, 0.000000, -0.005754) 14 O ( 0.000000, 0.000000, 0.000651) 15 O ( 0.000000, 0.000000, -0.020887) 16 O ( 0.000000, 0.000000, 0.010518) 17 O ( 0.000000, 0.000000, 0.010518) 18 O ( 0.000000, 0.000000, 0.001482) 19 O ( 0.000000, 0.000000, -0.005073) 20 O ( 0.000000, 0.000000, 0.001083) 21 O ( 0.000000, 0.000000, 0.001080) 22 O ( 0.000000, 0.000000, 0.007006) 23 O ( 0.000000, 0.000000, -0.009294) 24 O ( 0.000000, 0.000000, 0.001558) 25 O ( 0.000000, 0.000000, 0.001591) 26 O ( 0.000000, 0.000000, 0.007570) 27 O ( 0.000000, 0.000000, 0.007417) 28 O ( 0.000000, 0.000000, 0.003118) 29 O ( 0.000000, 0.000000, -0.021495) 30 O ( 0.000000, 0.000000, 0.010590) 31 O ( 0.000000, 0.000000, 0.010587) 32 O ( 0.000000, 0.000000, 0.001468) 33 O ( 0.000000, 0.000000, -0.000156) 34 O ( 0.000000, 0.000000, 0.001295) 35 O ( 0.000000, 0.000000, 0.001296) 36 O ( 0.000000, 0.000000, 0.099852) 37 O ( 0.000000, 0.000000, 0.003697) 38 O ( 0.000000, 0.000000, 0.000374) 39 O ( 0.000000, 0.000000, 0.000462) 40 O ( 0.000000, 0.000000, 0.074014) 41 O ( 0.000000, 0.000000, -0.000042) 42 O ( 0.000000, 0.000000, -0.000026) 43 O ( 0.000000, 0.000000, -0.128915) 44 O ( 0.000000, 0.000000, -0.135919) 45 O ( 0.000000, 0.000000, -0.128279) 46 Ru ( 0.000000, 0.000000, 0.162592) 47 Ru ( 0.000000, 0.000000, -0.547059) 48 Ru ( 0.000000, 0.000000, 0.073533) 49 Ru ( 0.000000, 0.000000, -0.048307) 50 Ru ( 0.000000, 0.000000, 0.023186) 51 Ru ( 0.000000, 0.000000, -0.092753) 52 Ru ( 0.000000, 0.000000, 0.043486) 53 Ru ( 0.000000, 0.000000, -0.194072) 54 Ru ( 0.000000, 0.000000, 0.150592) 55 Ru ( 0.000000, 0.000000, -0.541011) 56 Ru ( 0.000000, 0.000000, 0.081312) 57 Ru ( 0.000000, 0.000000, -0.040866) 58 Ru ( 0.000000, 0.000000, 0.107961) 59 Ru ( 0.000000, 0.000000, -0.004779) 60 Ru ( 0.000000, 0.000000, 0.150967) 61 Ru ( 0.000000, 0.000000, 0.170649) 62 Ru ( 0.000000, 0.000000, -0.514422) 63 Ru ( 0.000000, 0.000000, 0.074340) 64 Ru ( 0.000000, 0.000000, -0.038339) 65 Ru ( 0.000000, 0.000000, -0.066524) 66 Ru ( 0.000000, 0.000000, 0.074234) 67 Ru ( 0.000000, 0.000000, 0.029853) 68 O ( 0.000000, 0.000000, 0.013731) 69 O ( 0.000000, 0.000000, 0.072807) 70 O ( 0.000000, 0.000000, 0.029062) 71 O ( 0.000000, 0.000000, -0.005666) 72 Ni ( 0.000000, 0.000000, 0.087588) 73 Ni ( 0.000000, 0.000000, 0.643968) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +389.693997 Potential: -548.346217 External: +0.000000 XC: -385.511352 Entropy (-ST): -1.722247 Local: +23.974553 -------------------------- Free energy: -521.911266 Extrapolated: -521.050142 Dipole-layer corrected work functions: 5.656421, 6.709777 eV Spin contamination: 2.593834 electrons Fermi level: -6.18310 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28466 0.24471 -6.33013 0.27104 0 341 -6.21928 0.19649 -6.20891 0.18806 0 342 -6.16930 0.15519 -6.14967 0.13906 0 343 -6.11794 0.11421 -6.13222 0.12516 1 340 -6.20799 0.18730 -6.27511 0.23835 1 341 -6.19757 0.17871 -6.20909 0.18821 1 342 -6.12506 0.11961 -6.19281 0.17475 1 343 -6.07719 0.08583 -6.09401 0.09697 No gap Forces in eV/Ang: 0 O 0.00018 0.06108 -0.35923 1 O 0.00024 -0.02479 0.43586 2 O -0.47632 -0.00399 -0.67092 3 O 0.47638 -0.00393 -0.67083 4 O 0.00022 -0.01210 -0.01209 5 O 0.00005 0.10521 0.12334 6 O -0.02573 0.00970 -0.07489 7 O 0.02539 0.00934 -0.07643 8 O -0.01623 -0.02960 0.03580 9 O 0.00386 0.00735 -0.03249 10 O 0.00821 -0.00099 -0.02279 11 O -0.01191 -0.00124 -0.02782 12 O -0.01693 0.06160 0.02168 13 O -0.02407 0.01088 0.02288 14 O -0.00012 -0.02420 -0.38692 15 O 0.00074 0.00995 0.40900 16 O -0.47442 0.00180 -0.67090 17 O 0.47459 0.00171 -0.67079 18 O -0.00282 -0.00236 -0.02041 19 O -0.00002 -0.02445 0.53014 20 O -0.03580 -0.00881 -0.06104 21 O 0.03548 -0.00828 -0.06335 22 O -0.00472 -0.01042 0.00312 23 O -0.00181 -0.03417 -0.00004 24 O 0.00288 -0.02228 -0.01329 25 O -0.00433 -0.02303 -0.01367 26 O -0.01396 -0.00521 0.01574 27 O 0.00288 0.00487 0.01171 28 O 0.00003 -0.03045 -0.35507 29 O 0.00046 0.02209 0.44160 30 O -0.46559 0.00175 -0.66989 31 O 0.46556 0.00168 -0.66981 32 O -0.00141 -0.00337 0.00473 33 O -0.00019 -0.01935 0.25494 34 O -0.05671 0.01131 -0.02032 35 O 0.05629 0.01138 -0.02177 36 O -0.00361 0.01018 -0.02136 37 O 0.00051 -0.01598 -0.02162 38 O 0.02240 -0.01099 0.01314 39 O -0.02451 -0.01331 0.01184 40 O -0.00201 -0.02111 0.02010 41 O -0.00945 -0.01110 -0.02862 42 O 0.00743 -0.01830 -0.02341 43 O -0.00002 0.00618 1.48620 44 O 0.00017 0.00070 1.47720 45 O 0.00009 -0.00955 1.49266 46 Ru 0.00009 0.00548 1.65363 47 Ru -0.00033 -0.00312 -2.43645 48 Ru -0.00081 0.04101 0.46848 49 Ru 0.00020 0.11322 -0.28558 50 Ru -0.00221 -0.00849 0.01270 51 Ru -0.00147 0.00106 -0.00701 52 Ru -0.00553 0.00922 -0.00448 53 Ru -0.00837 -0.04333 -0.02683 54 Ru 0.00008 -0.00026 1.67709 55 Ru -0.00063 0.00128 -2.43187 56 Ru -0.00267 0.00315 0.47720 57 Ru 0.00012 -0.04320 -0.31052 58 Ru -0.00131 -0.01096 0.01482 59 Ru -0.00193 -0.01109 -0.01481 60 Ru -0.00549 -0.00443 0.00266 61 Ru 0.00001 -0.00717 1.64638 62 Ru -0.00024 -0.00136 -2.41394 63 Ru -0.00138 -0.03352 0.45610 64 Ru -0.00004 -0.08318 -0.45471 65 Ru -0.00124 -0.00785 0.02255 66 Ru -0.00018 -0.00762 0.00638 67 Ru -0.00111 0.00711 0.01455 68 O 0.02175 0.04489 0.01577 69 O 0.01718 -0.08482 -0.01101 70 O -0.00418 -0.01072 -0.01471 71 O 0.02837 0.00455 0.00947 72 Ni -0.00491 -0.00311 -0.02760 73 Ni -0.00333 -0.01928 -0.03023 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196792 0.019369 20.175455 ( 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 -0.008028 -0.053635 23.309207 ( 0.0000, 0.0000, 0.0000) 9 O 3.195882 0.001538 22.699469 ( 0.0000, 0.0000, 0.0000) 10 O 1.239575 1.574021 21.431259 ( 0.0000, 0.0000, 0.0000) 11 O 5.152357 1.574486 21.427904 ( 0.0000, 0.0000, 0.0000) 12 O -0.003244 -0.040503 25.750593 ( 0.0000, 0.0000, 0.0000) 13 O 4.434866 1.520695 24.668316 ( 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 3.196278 3.110251 20.168959 ( 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 -0.004706 3.064850 23.483982 ( 0.0000, 0.0000, 0.0000) 23 O 3.197100 3.093984 22.759973 ( 0.0000, 0.0000, 0.0000) 24 O 1.244035 4.651043 21.427281 ( 0.0000, 0.0000, 0.0000) 25 O 5.149094 4.651092 21.425874 ( 0.0000, 0.0000, 0.0000) 26 O 4.434225 4.704095 24.631589 ( 0.0000, 0.0000, 0.0000) 27 O 1.952414 4.702557 24.622915 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196835 6.212355 20.181223 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003421 6.277872 23.251085 ( 0.0000, 0.0000, 0.0000) 37 O 3.195497 6.221135 22.660909 ( 0.0000, 0.0000, 0.0000) 38 O 1.253698 7.788856 21.360955 ( 0.0000, 0.0000, 0.0000) 39 O 5.139377 7.788565 21.359698 ( 0.0000, 0.0000, 0.0000) 40 O -0.006736 6.236609 25.701977 ( 0.0000, 0.0000, 0.0000) 41 O 4.407185 7.745079 24.587421 ( 0.0000, 0.0000, 0.0000) 42 O 1.973191 7.749119 24.586164 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001462 0.014691 21.387900 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196411 1.561238 21.465117 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191316 -0.030343 24.888728 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004938 1.391530 24.591586 ( 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 -0.001477 3.118475 21.460327 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196433 4.662791 21.460133 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193734 3.157601 24.811993 ( 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 -0.000972 6.227719 21.414299 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196762 7.776790 21.448476 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191628 6.228672 24.940503 ( 0.0000, 0.0000, 0.0000) 68 O 3.185197 6.220708 26.619134 ( 0.0000, 0.0000, 0.0000) 69 O 3.186701 3.101698 26.519337 ( 0.0000, 0.0000, 0.0000) 70 O 3.196339 -0.043702 26.580454 ( 0.0000, 0.0000, 0.0000) 71 O 1.950646 1.518005 24.667046 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.005866 7.717244 24.565506 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.004602 4.766661 24.560961 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:27:36 -3.73 +inf -521.218160 3 1 -0.3225 iter: 2 21:28:34 -2.45 -2.53 -538.690126 2 1 +0.1285 iter: 3 21:29:31 -2.52 -1.47 -521.043139 3 1 -0.3097 iter: 4 21:30:29 -3.15 -2.88 -521.079600 3 1 -0.3747 iter: 5 21:31:26 -3.80 -2.96 -521.058529 3 1 -0.4445 iter: 6 21:32:24 -4.23 -3.46 -521.049527 3 1 -0.4722 iter: 7 21:33:21 -4.68 -3.41 -521.050683 2 1 -0.4825 iter: 8 21:34:19 -5.03 -3.38 -521.049635 2 1 -0.4786 iter: 9 21:35:16 -5.39 -3.23 -521.050330 2 1 -0.4788 iter: 10 21:36:14 -5.24 -3.39 -521.056341 3 1 -0.4512 iter: 11 21:37:11 -5.39 -3.42 -521.054922 3 1 -0.4542 iter: 12 21:38:09 -5.94 -3.83 -521.051009 3 1 -0.4538 iter: 13 21:39:06 -6.76 -4.06 -521.052087 2 1 -0.4547 iter: 14 21:40:04 -6.54 -4.22 -521.052419 2 1 -0.4543 iter: 15 21:41:01 -6.87 -4.23 -521.051798 2 1 -0.4550 iter: 16 21:41:58 -6.79 -4.43 -521.052123 2 1 -0.4541 iter: 17 21:42:56 -6.80 -4.30 -521.051733 2 1 -0.4566 iter: 18 21:43:53 -6.97 -4.37 -521.052043 2 1 -0.4557 iter: 19 21:44:50 -7.74 -4.61 -521.051814 2 1 -0.4554 Converged after 19 iterations. Dipole moment: (-53.829993, -38.661652, -0.347421) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.453779) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002388) 1 O ( 0.000000, 0.000000, -0.021881) 2 O ( 0.000000, 0.000000, 0.010410) 3 O ( 0.000000, 0.000000, 0.010406) 4 O ( 0.000000, 0.000000, 0.001151) 5 O ( 0.000000, 0.000000, -0.000379) 6 O ( 0.000000, 0.000000, 0.000879) 7 O ( 0.000000, 0.000000, 0.000877) 8 O ( 0.000000, 0.000000, -0.003485) 9 O ( 0.000000, 0.000000, -0.002611) 10 O ( 0.000000, 0.000000, 0.004205) 11 O ( 0.000000, 0.000000, 0.004234) 12 O ( 0.000000, 0.000000, -0.050492) 13 O ( 0.000000, 0.000000, -0.005616) 14 O ( 0.000000, 0.000000, 0.000687) 15 O ( 0.000000, 0.000000, -0.021067) 16 O ( 0.000000, 0.000000, 0.010671) 17 O ( 0.000000, 0.000000, 0.010671) 18 O ( 0.000000, 0.000000, 0.001536) 19 O ( 0.000000, 0.000000, -0.005030) 20 O ( 0.000000, 0.000000, 0.001081) 21 O ( 0.000000, 0.000000, 0.001077) 22 O ( 0.000000, 0.000000, 0.006926) 23 O ( 0.000000, 0.000000, -0.009378) 24 O ( 0.000000, 0.000000, 0.001506) 25 O ( 0.000000, 0.000000, 0.001542) 26 O ( 0.000000, 0.000000, 0.007590) 27 O ( 0.000000, 0.000000, 0.007447) 28 O ( 0.000000, 0.000000, 0.003136) 29 O ( 0.000000, 0.000000, -0.021676) 30 O ( 0.000000, 0.000000, 0.010720) 31 O ( 0.000000, 0.000000, 0.010716) 32 O ( 0.000000, 0.000000, 0.001460) 33 O ( 0.000000, 0.000000, -0.000161) 34 O ( 0.000000, 0.000000, 0.001289) 35 O ( 0.000000, 0.000000, 0.001290) 36 O ( 0.000000, 0.000000, 0.100113) 37 O ( 0.000000, 0.000000, 0.003757) 38 O ( 0.000000, 0.000000, 0.000395) 39 O ( 0.000000, 0.000000, 0.000490) 40 O ( 0.000000, 0.000000, 0.075066) 41 O ( 0.000000, 0.000000, -0.000047) 42 O ( 0.000000, 0.000000, -0.000026) 43 O ( 0.000000, 0.000000, -0.130076) 44 O ( 0.000000, 0.000000, -0.137125) 45 O ( 0.000000, 0.000000, -0.129392) 46 Ru ( 0.000000, 0.000000, 0.163546) 47 Ru ( 0.000000, 0.000000, -0.551674) 48 Ru ( 0.000000, 0.000000, 0.073594) 49 Ru ( 0.000000, 0.000000, -0.047822) 50 Ru ( 0.000000, 0.000000, 0.023037) 51 Ru ( 0.000000, 0.000000, -0.092089) 52 Ru ( 0.000000, 0.000000, 0.041830) 53 Ru ( 0.000000, 0.000000, -0.188991) 54 Ru ( 0.000000, 0.000000, 0.152234) 55 Ru ( 0.000000, 0.000000, -0.545717) 56 Ru ( 0.000000, 0.000000, 0.081603) 57 Ru ( 0.000000, 0.000000, -0.040757) 58 Ru ( 0.000000, 0.000000, 0.106458) 59 Ru ( 0.000000, 0.000000, -0.004927) 60 Ru ( 0.000000, 0.000000, 0.151337) 61 Ru ( 0.000000, 0.000000, 0.171843) 62 Ru ( 0.000000, 0.000000, -0.518623) 63 Ru ( 0.000000, 0.000000, 0.074807) 64 Ru ( 0.000000, 0.000000, -0.038489) 65 Ru ( 0.000000, 0.000000, -0.065812) 66 Ru ( 0.000000, 0.000000, 0.074631) 67 Ru ( 0.000000, 0.000000, 0.029866) 68 O ( 0.000000, 0.000000, 0.013678) 69 O ( 0.000000, 0.000000, 0.073324) 70 O ( 0.000000, 0.000000, 0.028211) 71 O ( 0.000000, 0.000000, -0.005514) 72 Ni ( 0.000000, 0.000000, 0.084021) 73 Ni ( 0.000000, 0.000000, 0.645071) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.061720 Potential: -548.671325 External: +0.000000 XC: -385.553336 Entropy (-ST): -1.721267 Local: +23.971761 -------------------------- Free energy: -521.912447 Extrapolated: -521.051814 Dipole-layer corrected work functions: 5.655055, 6.709099 eV Spin contamination: 2.593881 electrons Fermi level: -6.18208 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28333 0.24450 -6.32932 0.27114 0 341 -6.21808 0.19635 -6.20839 0.18847 0 342 -6.16835 0.15524 -6.14952 0.13978 0 343 -6.11757 0.11470 -6.13140 0.12532 1 340 -6.20663 0.18702 -6.27403 0.23831 1 341 -6.19677 0.17889 -6.20796 0.18812 1 342 -6.12403 0.11960 -6.19204 0.17496 1 343 -6.07555 0.08544 -6.09292 0.09693 No gap Forces in eV/Ang: 0 O 0.00018 0.06123 -0.35926 1 O 0.00023 -0.02503 0.43452 2 O -0.47570 -0.00396 -0.66927 3 O 0.47575 -0.00389 -0.66917 4 O -0.00056 -0.01476 -0.01012 5 O 0.00018 0.10024 0.12776 6 O -0.02486 0.00955 -0.07485 7 O 0.02449 0.00901 -0.07639 8 O -0.01512 -0.03582 0.01141 9 O 0.00369 0.00954 -0.03048 10 O 0.00284 -0.00312 -0.01490 11 O -0.00501 -0.00341 -0.01790 12 O -0.01150 0.02778 0.00742 13 O -0.01003 -0.00691 0.01251 14 O -0.00014 -0.02500 -0.38666 15 O 0.00080 0.01002 0.40800 16 O -0.47378 0.00173 -0.66921 17 O 0.47396 0.00163 -0.66909 18 O -0.00250 -0.00136 -0.02325 19 O 0.00012 -0.02664 0.52565 20 O -0.03494 -0.00883 -0.06057 21 O 0.03458 -0.00817 -0.06300 22 O -0.00559 -0.01407 -0.01372 23 O -0.00182 -0.03807 0.00261 24 O 0.00182 -0.01732 -0.00715 25 O -0.00306 -0.01824 -0.00576 26 O -0.01075 -0.00094 0.02072 27 O -0.00143 0.00642 0.02066 28 O 0.00001 -0.03100 -0.35483 29 O 0.00045 0.02248 0.44056 30 O -0.46478 0.00178 -0.66815 31 O 0.46473 0.00171 -0.66808 32 O -0.00196 -0.00390 0.00208 33 O -0.00000 -0.02043 0.25878 34 O -0.05590 0.01108 -0.01923 35 O 0.05550 0.01117 -0.02060 36 O -0.00453 0.00136 -0.00681 37 O 0.00269 -0.01935 -0.01418 38 O 0.01304 -0.00709 0.00658 39 O -0.01388 -0.00922 0.00375 40 O -0.00161 -0.01861 0.00575 41 O -0.00258 -0.00547 -0.02715 42 O -0.00046 -0.01198 -0.02395 43 O -0.00000 0.00634 1.48837 44 O 0.00016 0.00081 1.47910 45 O 0.00009 -0.00965 1.49485 46 Ru 0.00009 0.00559 1.65358 47 Ru -0.00034 -0.00330 -2.43237 48 Ru -0.00080 0.04107 0.46649 49 Ru 0.00022 0.11297 -0.28509 50 Ru -0.00188 -0.02774 0.01941 51 Ru -0.00153 0.00688 -0.01155 52 Ru -0.00304 -0.00214 -0.01638 53 Ru -0.00385 -0.00099 0.00039 54 Ru 0.00009 -0.00043 1.67699 55 Ru -0.00065 0.00123 -2.42749 56 Ru -0.00281 0.00262 0.47515 57 Ru 0.00013 -0.04121 -0.30913 58 Ru -0.00141 -0.00656 0.01451 59 Ru -0.00091 -0.01779 -0.00654 60 Ru -0.00548 0.01078 0.01347 61 Ru 0.00001 -0.00714 1.64617 62 Ru -0.00024 -0.00116 -2.40922 63 Ru -0.00135 -0.03477 0.45573 64 Ru -0.00004 -0.08375 -0.45055 65 Ru -0.00174 0.00570 0.00811 66 Ru -0.00084 -0.01439 0.00723 67 Ru -0.00021 -0.00277 0.00866 68 O 0.01805 0.04378 0.01173 69 O 0.00500 -0.07343 -0.01319 70 O -0.00541 -0.01765 -0.00467 71 O 0.00746 -0.01302 -0.00289 72 Ni -0.00489 -0.01525 -0.00162 73 Ni -0.00356 -0.00073 -0.01552 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196825 0.018783 20.174257 ( 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 -0.010214 -0.054280 23.310392 ( 0.0000, 0.0000, 0.0000) 9 O 3.196191 0.001622 22.694161 ( 0.0000, 0.0000, 0.0000) 10 O 1.240532 1.573387 21.428814 ( 0.0000, 0.0000, 0.0000) 11 O 5.150930 1.573991 21.424548 ( 0.0000, 0.0000, 0.0000) 12 O -0.003997 -0.037314 25.753027 ( 0.0000, 0.0000, 0.0000) 13 O 4.433916 1.520824 24.671351 ( 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 3.195931 3.109846 20.167384 ( 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 -0.005105 3.061155 23.484661 ( 0.0000, 0.0000, 0.0000) 23 O 3.197120 3.090903 22.760288 ( 0.0000, 0.0000, 0.0000) 24 O 1.244448 4.647419 21.426083 ( 0.0000, 0.0000, 0.0000) 25 O 5.148640 4.647576 21.424171 ( 0.0000, 0.0000, 0.0000) 26 O 4.432147 4.703150 24.632329 ( 0.0000, 0.0000, 0.0000) 27 O 1.953260 4.702114 24.623088 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196801 6.211675 20.180445 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003745 6.275003 23.250349 ( 0.0000, 0.0000, 0.0000) 37 O 3.195287 6.220029 22.656760 ( 0.0000, 0.0000, 0.0000) 38 O 1.253511 7.786706 21.363038 ( 0.0000, 0.0000, 0.0000) 39 O 5.139342 7.786143 21.361577 ( 0.0000, 0.0000, 0.0000) 40 O -0.007533 6.234190 25.700438 ( 0.0000, 0.0000, 0.0000) 41 O 4.405987 7.743983 24.583415 ( 0.0000, 0.0000, 0.0000) 42 O 1.973654 7.747376 24.582875 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001684 0.014085 21.387577 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196212 1.561573 21.464263 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190985 -0.030408 24.889490 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005389 1.389271 24.591022 ( 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 -0.001609 3.116124 21.459802 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196387 4.661432 21.458958 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193378 3.158227 24.812027 ( 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 -0.000950 6.224922 21.414888 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196804 7.776301 21.446695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191065 6.228971 24.944152 ( 0.0000, 0.0000, 0.0000) 68 O 3.187716 6.227425 26.622895 ( 0.0000, 0.0000, 0.0000) 69 O 3.186573 3.089194 26.518989 ( 0.0000, 0.0000, 0.0000) 70 O 3.195745 -0.044850 26.581099 ( 0.0000, 0.0000, 0.0000) 71 O 1.951604 1.517475 24.667993 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.006468 7.716235 24.563735 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.005133 4.762946 24.559002 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:47:02 -2.96 +inf -521.076118 3 1 -0.4716 iter: 2 21:48:00 -2.71 -2.74 -526.378981 3 1 -0.1211 iter: 3 21:48:57 -2.82 -1.76 -521.248182 3 1 -0.1679 iter: 4 21:49:55 -3.18 -2.52 -521.039033 3 1 -0.3526 iter: 5 21:50:52 -3.76 -3.38 -521.052180 3 1 -0.4265 iter: 6 21:51:50 -4.06 -3.42 -521.051272 2 1 -0.4749 iter: 7 21:52:47 -4.55 -3.36 -521.053558 2 1 -0.4780 iter: 8 21:53:44 -5.04 -3.68 -521.056511 2 1 -0.4708 iter: 9 21:54:42 -5.43 -3.63 -521.051371 2 1 -0.4641 iter: 10 21:55:39 -5.91 -3.74 -521.054099 2 1 -0.4679 iter: 11 21:56:36 -6.09 -3.89 -521.055323 2 1 -0.4634 iter: 12 21:57:34 -5.92 -3.74 -521.054830 2 1 -0.4672 iter: 13 21:58:31 -5.67 -4.03 -521.052486 2 1 -0.4688 iter: 14 21:59:28 -6.18 -4.07 -521.053049 2 1 -0.4701 iter: 15 22:00:26 -6.84 -4.14 -521.053461 2 1 -0.4695 iter: 16 22:01:23 -7.02 -4.33 -521.054023 2 1 -0.4678 iter: 17 22:02:20 -7.25 -4.39 -521.053360 2 1 -0.4691 iter: 18 22:03:17 -7.54 -4.38 -521.053956 2 1 -0.4694 Converged after 18 iterations. Dipole moment: (-53.509650, -38.721673, -0.346254) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.467755) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002438) 1 O ( 0.000000, 0.000000, -0.022116) 2 O ( 0.000000, 0.000000, 0.010471) 3 O ( 0.000000, 0.000000, 0.010469) 4 O ( 0.000000, 0.000000, 0.001182) 5 O ( 0.000000, 0.000000, -0.000431) 6 O ( 0.000000, 0.000000, 0.000865) 7 O ( 0.000000, 0.000000, 0.000861) 8 O ( 0.000000, 0.000000, -0.003536) 9 O ( 0.000000, 0.000000, -0.002498) 10 O ( 0.000000, 0.000000, 0.004269) 11 O ( 0.000000, 0.000000, 0.004309) 12 O ( 0.000000, 0.000000, -0.050198) 13 O ( 0.000000, 0.000000, -0.005393) 14 O ( 0.000000, 0.000000, 0.000755) 15 O ( 0.000000, 0.000000, -0.021254) 16 O ( 0.000000, 0.000000, 0.010737) 17 O ( 0.000000, 0.000000, 0.010738) 18 O ( 0.000000, 0.000000, 0.001583) 19 O ( 0.000000, 0.000000, -0.005089) 20 O ( 0.000000, 0.000000, 0.001074) 21 O ( 0.000000, 0.000000, 0.001067) 22 O ( 0.000000, 0.000000, 0.006863) 23 O ( 0.000000, 0.000000, -0.009240) 24 O ( 0.000000, 0.000000, 0.001507) 25 O ( 0.000000, 0.000000, 0.001554) 26 O ( 0.000000, 0.000000, 0.007599) 27 O ( 0.000000, 0.000000, 0.007477) 28 O ( 0.000000, 0.000000, 0.003171) 29 O ( 0.000000, 0.000000, -0.021879) 30 O ( 0.000000, 0.000000, 0.010762) 31 O ( 0.000000, 0.000000, 0.010760) 32 O ( 0.000000, 0.000000, 0.001364) 33 O ( 0.000000, 0.000000, -0.000195) 34 O ( 0.000000, 0.000000, 0.001286) 35 O ( 0.000000, 0.000000, 0.001284) 36 O ( 0.000000, 0.000000, 0.099746) 37 O ( 0.000000, 0.000000, 0.003851) 38 O ( 0.000000, 0.000000, 0.000420) 39 O ( 0.000000, 0.000000, 0.000535) 40 O ( 0.000000, 0.000000, 0.075093) 41 O ( 0.000000, 0.000000, -0.000048) 42 O ( 0.000000, 0.000000, -0.000011) 43 O ( 0.000000, 0.000000, -0.130627) 44 O ( 0.000000, 0.000000, -0.137856) 45 O ( 0.000000, 0.000000, -0.129910) 46 Ru ( 0.000000, 0.000000, 0.163721) 47 Ru ( 0.000000, 0.000000, -0.554218) 48 Ru ( 0.000000, 0.000000, 0.073363) 49 Ru ( 0.000000, 0.000000, -0.047512) 50 Ru ( 0.000000, 0.000000, 0.022888) 51 Ru ( 0.000000, 0.000000, -0.092635) 52 Ru ( 0.000000, 0.000000, 0.040238) 53 Ru ( 0.000000, 0.000000, -0.187024) 54 Ru ( 0.000000, 0.000000, 0.153226) 55 Ru ( 0.000000, 0.000000, -0.548318) 56 Ru ( 0.000000, 0.000000, 0.081758) 57 Ru ( 0.000000, 0.000000, -0.040801) 58 Ru ( 0.000000, 0.000000, 0.106652) 59 Ru ( 0.000000, 0.000000, -0.005624) 60 Ru ( 0.000000, 0.000000, 0.148790) 61 Ru ( 0.000000, 0.000000, 0.172209) 62 Ru ( 0.000000, 0.000000, -0.520046) 63 Ru ( 0.000000, 0.000000, 0.074917) 64 Ru ( 0.000000, 0.000000, -0.038625) 65 Ru ( 0.000000, 0.000000, -0.066142) 66 Ru ( 0.000000, 0.000000, 0.075684) 67 Ru ( 0.000000, 0.000000, 0.030055) 68 O ( 0.000000, 0.000000, 0.013538) 69 O ( 0.000000, 0.000000, 0.071237) 70 O ( 0.000000, 0.000000, 0.027144) 71 O ( 0.000000, 0.000000, -0.005257) 72 Ni ( 0.000000, 0.000000, 0.082346) 73 Ni ( 0.000000, 0.000000, 0.646256) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.552924 Potential: -549.095657 External: +0.000000 XC: -385.615914 Entropy (-ST): -1.720075 Local: +23.964730 -------------------------- Free energy: -521.913994 Extrapolated: -521.053956 Dipole-layer corrected work functions: 5.655310, 6.705813 eV Spin contamination: 2.587423 electrons Fermi level: -6.18056 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.28063 0.24373 -6.32940 0.27194 0 341 -6.21851 0.19792 -6.20723 0.18876 0 342 -6.16684 0.15525 -6.15127 0.14243 0 343 -6.11616 0.11478 -6.13029 0.12563 1 340 -6.20387 0.18601 -6.27239 0.23823 1 341 -6.19529 0.17891 -6.20598 0.18774 1 342 -6.12233 0.11946 -6.18991 0.17445 1 343 -6.07252 0.08448 -6.09157 0.09705 No gap Forces in eV/Ang: 0 O 0.00020 0.06057 -0.35985 1 O 0.00024 -0.02602 0.43324 2 O -0.47510 -0.00384 -0.66971 3 O 0.47514 -0.00376 -0.66958 4 O -0.00217 -0.01650 0.00368 5 O 0.00056 0.09141 0.12830 6 O -0.02407 0.00929 -0.07583 7 O 0.02363 0.00836 -0.07749 8 O -0.00853 -0.05187 -0.03240 9 O 0.00505 0.00476 -0.00676 10 O -0.01136 -0.01047 0.00110 11 O 0.02122 -0.01192 0.01537 12 O -0.00283 -0.05657 -0.02840 13 O 0.02059 -0.03900 -0.01071 14 O -0.00019 -0.02606 -0.38718 15 O 0.00101 0.01011 0.40822 16 O -0.47321 0.00156 -0.66965 17 O 0.47345 0.00142 -0.66950 18 O 0.00025 -0.00125 -0.02489 19 O 0.00053 -0.03207 0.51396 20 O -0.03415 -0.00916 -0.06168 21 O 0.03367 -0.00812 -0.06450 22 O -0.00803 -0.00672 -0.04583 23 O -0.00190 -0.03646 0.01557 24 O -0.00275 0.01632 0.00904 25 O 0.00302 0.01636 0.01718 26 O 0.00510 0.00776 0.03269 27 O -0.01607 0.01206 0.04050 28 O -0.00001 -0.03245 -0.35539 29 O 0.00042 0.02416 0.43982 30 O -0.46406 0.00173 -0.66833 31 O 0.46399 0.00169 -0.66828 32 O -0.00310 -0.00781 0.00341 33 O 0.00060 -0.02650 0.26248 34 O -0.05620 0.01077 -0.01937 35 O 0.05583 0.01082 -0.02066 36 O -0.00863 0.00371 0.01440 37 O 0.00972 -0.01990 0.03692 38 O -0.00358 0.00166 -0.00815 39 O 0.00404 0.00124 -0.01308 40 O 0.00265 -0.01409 -0.01513 41 O 0.00702 0.00893 -0.01154 42 O -0.00664 0.00700 -0.01611 43 O 0.00005 0.00668 1.48721 44 O 0.00015 0.00118 1.47853 45 O 0.00007 -0.00993 1.49389 46 Ru 0.00010 0.00548 1.65188 47 Ru -0.00039 -0.00423 -2.43532 48 Ru -0.00071 0.04237 0.45368 49 Ru 0.00022 0.11410 -0.28641 50 Ru -0.00238 -0.05027 0.02766 51 Ru -0.00081 0.00432 -0.03141 52 Ru 0.00316 -0.01466 -0.02267 53 Ru 0.00111 0.05978 0.04377 54 Ru 0.00011 -0.00042 1.67533 55 Ru -0.00073 0.00167 -2.43042 56 Ru -0.00336 0.00281 0.46148 57 Ru 0.00017 -0.03709 -0.30963 58 Ru -0.00137 -0.00210 0.00034 59 Ru 0.00028 -0.02279 -0.00115 60 Ru -0.00466 0.02136 0.03099 61 Ru 0.00001 -0.00708 1.64443 62 Ru -0.00024 -0.00085 -2.41029 63 Ru -0.00126 -0.04102 0.44566 64 Ru -0.00016 -0.08370 -0.44992 65 Ru -0.00268 0.01638 -0.01465 66 Ru -0.00111 -0.03013 0.00413 67 Ru 0.00352 -0.00062 -0.00028 68 O -0.01771 0.02392 -0.00295 69 O -0.03147 -0.05524 -0.01239 70 O -0.00744 -0.02994 -0.01216 71 O -0.03554 -0.03665 -0.02528 72 Ni -0.00475 -0.03337 0.04930 73 Ni -0.00485 0.03227 0.00853 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196802 0.018968 20.174229 ( 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 -0.011232 -0.056137 23.308819 ( 0.0000, 0.0000, 0.0000) 9 O 3.196331 0.001483 22.691778 ( 0.0000, 0.0000, 0.0000) 10 O 1.240569 1.573172 21.428407 ( 0.0000, 0.0000, 0.0000) 11 O 5.150822 1.573820 21.423927 ( 0.0000, 0.0000, 0.0000) 12 O -0.004055 -0.040228 25.751595 ( 0.0000, 0.0000, 0.0000) 13 O 4.433908 1.519384 24.671946 ( 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 3.195809 3.109948 20.166718 ( 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 -0.005401 3.059757 23.484842 ( 0.0000, 0.0000, 0.0000) 23 O 3.197178 3.089336 22.761504 ( 0.0000, 0.0000, 0.0000) 24 O 1.244590 4.646522 21.426328 ( 0.0000, 0.0000, 0.0000) 25 O 5.148517 4.646755 21.424299 ( 0.0000, 0.0000, 0.0000) 26 O 4.431443 4.703368 24.634093 ( 0.0000, 0.0000, 0.0000) 27 O 1.953403 4.702517 24.624481 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196767 6.211175 20.180207 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003947 6.274408 23.249861 ( 0.0000, 0.0000, 0.0000) 37 O 3.195313 6.219755 22.656507 ( 0.0000, 0.0000, 0.0000) 38 O 1.253512 7.786003 21.362168 ( 0.0000, 0.0000, 0.0000) 39 O 5.139301 7.785313 21.360586 ( 0.0000, 0.0000, 0.0000) 40 O -0.007859 6.234173 25.699760 ( 0.0000, 0.0000, 0.0000) 41 O 4.405409 7.744002 24.582176 ( 0.0000, 0.0000, 0.0000) 42 O 1.973761 7.747211 24.581870 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001799 0.013332 21.386788 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196116 1.562140 21.463899 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190825 -0.030533 24.890651 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005571 1.387419 24.590906 ( 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 -0.001682 3.115440 21.460286 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196389 4.660944 21.459004 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193221 3.158792 24.811589 ( 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 -0.000946 6.224099 21.414491 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196824 7.775788 21.446035 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190806 6.229545 24.945837 ( 0.0000, 0.0000, 0.0000) 68 O 3.188403 6.230634 26.624684 ( 0.0000, 0.0000, 0.0000) 69 O 3.185964 3.082441 26.518138 ( 0.0000, 0.0000, 0.0000) 70 O 3.195387 -0.045591 26.582147 ( 0.0000, 0.0000, 0.0000) 71 O 1.951336 1.515828 24.667641 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.006803 7.715329 24.562274 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.005400 4.762233 24.558936 ( 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 22:05:30 -3.56 +inf -521.047404 3 1 -0.4608 iter: 2 22:06:27 -3.40 -3.06 -522.075213 3 1 +0.0375 iter: 3 22:07:25 -3.31 -2.14 -521.052781 3 1 -0.2527 iter: 4 22:08:23 -4.05 -2.97 -521.097357 3 1 -0.3133 iter: 5 22:09:20 -4.29 -2.87 -521.047011 3 1 -0.3996 iter: 6 22:10:17 -4.50 -3.68 -521.048482 2 1 -0.4474 iter: 7 22:11:15 -4.70 -3.70 -521.056590 2 1 -0.4698 iter: 8 22:12:12 -5.03 -3.88 -521.054326 2 1 -0.4769 iter: 9 22:13:09 -5.40 -3.96 -521.054807 2 1 -0.4809 iter: 10 22:14:07 -5.76 -3.97 -521.055285 2 1 -0.4784 iter: 11 22:15:04 -6.16 -4.20 -521.054377 2 1 -0.4781 iter: 12 22:16:01 -6.48 -3.90 -521.055741 2 1 -0.4756 iter: 13 22:16:59 -6.62 -4.24 -521.055603 2 1 -0.4745 iter: 14 22:17:57 -6.51 -4.34 -521.055301 2 1 -0.4740 iter: 15 22:18:54 -6.74 -4.61 -521.055744 2 1 -0.4750 iter: 16 22:19:51 -7.46 -4.61 -521.055507 2 1 -0.4742 Converged after 16 iterations. Dipole moment: (-53.367927, -38.188065, -0.345716) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.474074) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002496) 1 O ( 0.000000, 0.000000, -0.022142) 2 O ( 0.000000, 0.000000, 0.010638) 3 O ( 0.000000, 0.000000, 0.010635) 4 O ( 0.000000, 0.000000, 0.001166) 5 O ( 0.000000, 0.000000, -0.000447) 6 O ( 0.000000, 0.000000, 0.000858) 7 O ( 0.000000, 0.000000, 0.000853) 8 O ( 0.000000, 0.000000, -0.003500) 9 O ( 0.000000, 0.000000, -0.002440) 10 O ( 0.000000, 0.000000, 0.004320) 11 O ( 0.000000, 0.000000, 0.004368) 12 O ( 0.000000, 0.000000, -0.050476) 13 O ( 0.000000, 0.000000, -0.005327) 14 O ( 0.000000, 0.000000, 0.000805) 15 O ( 0.000000, 0.000000, -0.021246) 16 O ( 0.000000, 0.000000, 0.010905) 17 O ( 0.000000, 0.000000, 0.010906) 18 O ( 0.000000, 0.000000, 0.001582) 19 O ( 0.000000, 0.000000, -0.005141) 20 O ( 0.000000, 0.000000, 0.001071) 21 O ( 0.000000, 0.000000, 0.001063) 22 O ( 0.000000, 0.000000, 0.006934) 23 O ( 0.000000, 0.000000, -0.009381) 24 O ( 0.000000, 0.000000, 0.001493) 25 O ( 0.000000, 0.000000, 0.001546) 26 O ( 0.000000, 0.000000, 0.007565) 27 O ( 0.000000, 0.000000, 0.007453) 28 O ( 0.000000, 0.000000, 0.003222) 29 O ( 0.000000, 0.000000, -0.021875) 30 O ( 0.000000, 0.000000, 0.010906) 31 O ( 0.000000, 0.000000, 0.010904) 32 O ( 0.000000, 0.000000, 0.001308) 33 O ( 0.000000, 0.000000, -0.000234) 34 O ( 0.000000, 0.000000, 0.001286) 35 O ( 0.000000, 0.000000, 0.001282) 36 O ( 0.000000, 0.000000, 0.099743) 37 O ( 0.000000, 0.000000, 0.003861) 38 O ( 0.000000, 0.000000, 0.000392) 39 O ( 0.000000, 0.000000, 0.000516) 40 O ( 0.000000, 0.000000, 0.075526) 41 O ( 0.000000, 0.000000, -0.000077) 42 O ( 0.000000, 0.000000, -0.000035) 43 O ( 0.000000, 0.000000, -0.131570) 44 O ( 0.000000, 0.000000, -0.138979) 45 O ( 0.000000, 0.000000, -0.130877) 46 Ru ( 0.000000, 0.000000, 0.165229) 47 Ru ( 0.000000, 0.000000, -0.557825) 48 Ru ( 0.000000, 0.000000, 0.073516) 49 Ru ( 0.000000, 0.000000, -0.047576) 50 Ru ( 0.000000, 0.000000, 0.022809) 51 Ru ( 0.000000, 0.000000, -0.093261) 52 Ru ( 0.000000, 0.000000, 0.039637) 53 Ru ( 0.000000, 0.000000, -0.186656) 54 Ru ( 0.000000, 0.000000, 0.155344) 55 Ru ( 0.000000, 0.000000, -0.552160) 56 Ru ( 0.000000, 0.000000, 0.082321) 57 Ru ( 0.000000, 0.000000, -0.041143) 58 Ru ( 0.000000, 0.000000, 0.107191) 59 Ru ( 0.000000, 0.000000, -0.006593) 60 Ru ( 0.000000, 0.000000, 0.148204) 61 Ru ( 0.000000, 0.000000, 0.173884) 62 Ru ( 0.000000, 0.000000, -0.522784) 63 Ru ( 0.000000, 0.000000, 0.075354) 64 Ru ( 0.000000, 0.000000, -0.038837) 65 Ru ( 0.000000, 0.000000, -0.066012) 66 Ru ( 0.000000, 0.000000, 0.076175) 67 Ru ( 0.000000, 0.000000, 0.030831) 68 O ( 0.000000, 0.000000, 0.014008) 69 O ( 0.000000, 0.000000, 0.071396) 70 O ( 0.000000, 0.000000, 0.026926) 71 O ( 0.000000, 0.000000, -0.005169) 72 Ni ( 0.000000, 0.000000, 0.081861) 73 Ni ( 0.000000, 0.000000, 0.647125) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.747432 Potential: -549.267733 External: +0.000000 XC: -385.645585 Entropy (-ST): -1.718882 Local: +23.969820 -------------------------- Free energy: -521.914948 Extrapolated: -521.055507 Dipole-layer corrected work functions: 5.654838, 6.703710 eV Spin contamination: 2.594149 electrons Fermi level: -6.17927 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27805 0.24288 -6.32836 0.27207 0 341 -6.21805 0.19858 -6.20640 0.18914 0 342 -6.16569 0.15536 -6.15104 0.14329 0 343 -6.11542 0.11519 -6.12920 0.12579 1 340 -6.20206 0.18558 -6.27112 0.23824 1 341 -6.19419 0.17907 -6.20466 0.18771 1 342 -6.12138 0.11972 -6.18839 0.17426 1 343 -6.07053 0.08404 -6.09014 0.09694 No gap Forces in eV/Ang: 0 O 0.00023 0.06024 -0.35920 1 O 0.00025 -0.02621 0.43250 2 O -0.47498 -0.00372 -0.66966 3 O 0.47502 -0.00364 -0.66952 4 O -0.00218 -0.01844 0.00388 5 O 0.00063 0.09156 0.12029 6 O -0.02362 0.00909 -0.07616 7 O 0.02317 0.00809 -0.07798 8 O -0.00461 -0.04221 -0.01794 9 O 0.00353 0.00208 -0.01726 10 O -0.01345 -0.01153 -0.00070 11 O 0.02249 -0.01268 0.01454 12 O -0.00705 -0.02897 -0.01664 13 O 0.02575 -0.03303 -0.00972 14 O -0.00020 -0.02628 -0.38732 15 O 0.00107 0.00983 0.40847 16 O -0.47315 0.00148 -0.66971 17 O 0.47341 0.00132 -0.66953 18 O 0.00134 -0.00262 -0.02204 19 O 0.00052 -0.03309 0.51826 20 O -0.03315 -0.00909 -0.06288 21 O 0.03262 -0.00795 -0.06590 22 O -0.00850 -0.00205 -0.03687 23 O -0.00248 -0.04467 0.01494 24 O -0.00324 0.01923 0.00885 25 O 0.00302 0.01838 0.01675 26 O 0.00652 -0.00175 0.03528 27 O -0.01589 0.00615 0.04043 28 O -0.00002 -0.03294 -0.35494 29 O 0.00041 0.02507 0.44011 30 O -0.46382 0.00167 -0.66834 31 O 0.46373 0.00163 -0.66828 32 O -0.00325 -0.01145 0.00480 33 O 0.00085 -0.03113 0.25766 34 O -0.05684 0.01097 -0.01873 35 O 0.05642 0.01099 -0.02002 36 O -0.01032 0.00021 0.01090 37 O 0.00954 -0.02179 0.02721 38 O -0.00284 -0.00040 -0.00355 39 O 0.00325 0.00115 -0.00804 40 O 0.00376 -0.01550 -0.00796 41 O 0.00709 0.00591 -0.01213 42 O -0.00387 0.00150 -0.01798 43 O 0.00006 0.00693 1.48875 44 O 0.00015 0.00136 1.48000 45 O 0.00007 -0.01021 1.49573 46 Ru 0.00010 0.00560 1.65068 47 Ru -0.00041 -0.00451 -2.43411 48 Ru -0.00065 0.04315 0.45568 49 Ru 0.00018 0.11608 -0.28553 50 Ru -0.00111 -0.03845 0.02589 51 Ru 0.00060 -0.00245 -0.02753 52 Ru 0.00358 -0.00887 -0.02601 53 Ru -0.00055 0.05549 0.03356 54 Ru 0.00012 -0.00032 1.67461 55 Ru -0.00075 0.00158 -2.42987 56 Ru -0.00363 0.00434 0.45903 57 Ru 0.00016 -0.03809 -0.30827 58 Ru 0.00003 0.00555 -0.01362 59 Ru -0.00022 -0.01528 0.00323 60 Ru -0.00379 0.01554 0.03408 61 Ru 0.00001 -0.00729 1.64345 62 Ru -0.00024 -0.00063 -2.40830 63 Ru -0.00128 -0.04500 0.44508 64 Ru -0.00023 -0.08384 -0.45322 65 Ru -0.00218 0.01790 -0.00989 66 Ru -0.00100 -0.03146 0.01426 67 Ru 0.00392 0.00368 -0.00591 68 O -0.02826 0.02906 -0.00664 69 O -0.02787 -0.06315 -0.01574 70 O -0.00927 -0.03385 -0.01720 71 O -0.03832 -0.03127 -0.02769 72 Ni -0.00445 -0.03758 0.04570 73 Ni -0.00458 0.03302 0.00814 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196673 0.019252 20.173611 ( 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 -0.017113 -0.065647 23.302004 ( 0.0000, 0.0000, 0.0000) 9 O 3.197166 0.000775 22.677263 ( 0.0000, 0.0000, 0.0000) 10 O 1.240939 1.571616 21.425209 ( 0.0000, 0.0000, 0.0000) 11 O 5.150022 1.572536 21.419556 ( 0.0000, 0.0000, 0.0000) 12 O -0.004929 -0.052310 25.746047 ( 0.0000, 0.0000, 0.0000) 13 O 4.434074 1.512259 24.676176 ( 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 3.195113 3.110152 20.162543 ( 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 -0.007157 3.051336 23.485909 ( 0.0000, 0.0000, 0.0000) 23 O 3.197417 3.079477 22.767696 ( 0.0000, 0.0000, 0.0000) 24 O 1.245400 4.640890 21.427058 ( 0.0000, 0.0000, 0.0000) 25 O 5.147763 4.641514 21.424335 ( 0.0000, 0.0000, 0.0000) 26 O 4.427266 4.703626 24.643502 ( 0.0000, 0.0000, 0.0000) 27 O 1.954207 4.704130 24.631842 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196539 6.208169 20.178804 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005285 6.270081 23.247218 ( 0.0000, 0.0000, 0.0000) 37 O 3.195476 6.217551 22.653485 ( 0.0000, 0.0000, 0.0000) 38 O 1.253376 7.781518 21.359127 ( 0.0000, 0.0000, 0.0000) 39 O 5.139141 7.780167 21.356812 ( 0.0000, 0.0000, 0.0000) 40 O -0.009716 6.232607 25.695785 ( 0.0000, 0.0000, 0.0000) 41 O 4.402153 7.743588 24.574126 ( 0.0000, 0.0000, 0.0000) 42 O 1.974541 7.745472 24.575156 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002441 0.009289 21.383146 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195612 1.564752 21.461385 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189972 -0.031139 24.896139 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006734 1.378036 24.590150 ( 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 -0.002052 3.111288 21.461626 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196363 4.657943 21.458794 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192264 3.161829 24.810028 ( 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 -0.000932 6.219021 21.412831 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196932 7.772560 21.442442 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189362 6.232674 24.955437 ( 0.0000, 0.0000, 0.0000) 68 O 3.192092 6.249819 26.634912 ( 0.0000, 0.0000, 0.0000) 69 O 3.182588 3.042834 26.513680 ( 0.0000, 0.0000, 0.0000) 70 O 3.193192 -0.050324 26.587039 ( 0.0000, 0.0000, 0.0000) 71 O 1.949769 1.507435 24.665962 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.008759 7.709771 24.555057 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.007005 4.757584 24.557753 ( 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 22:22:03 -2.09 +inf -521.241556 3 1 -0.4659 iter: 2 22:23:01 -1.99 -2.39 -546.424643 2 1 +1.5556 iter: 3 22:23:58 -2.14 -1.43 -521.302419 4 1 -0.0035 iter: 4 22:24:55 -2.78 -2.46 -521.146791 3 1 -0.2740 iter: 5 22:25:53 -3.07 -2.67 -521.056904 3 1 -0.4382 iter: 6 22:26:50 -3.63 -3.19 -521.059763 3 1 -0.4708 iter: 7 22:27:47 -4.12 -3.20 -521.056136 3 1 -0.5035 iter: 8 22:28:44 -4.63 -3.29 -521.074866 2 1 -0.4891 iter: 9 22:29:42 -4.97 -3.16 -521.061724 3 1 -0.4771 iter: 10 22:30:39 -5.28 -3.37 -521.063162 2 1 -0.4886 iter: 11 22:31:36 -5.11 -3.39 -521.056479 2 1 -0.4997 iter: 12 22:32:33 -5.07 -3.69 -521.061390 3 1 -0.4889 iter: 13 22:33:31 -5.34 -3.43 -521.056369 2 1 -0.5023 iter: 14 22:34:28 -5.83 -3.87 -521.055583 2 1 -0.5074 iter: 15 22:35:25 -6.19 -3.82 -521.057501 2 1 -0.5095 iter: 16 22:36:23 -6.45 -4.02 -521.056823 2 1 -0.5089 iter: 17 22:37:20 -6.88 -4.17 -521.057158 2 1 -0.5098 iter: 18 22:38:17 -6.60 -4.22 -521.057857 2 1 -0.5120 iter: 19 22:39:14 -6.74 -4.45 -521.056720 2 1 -0.5153 iter: 20 22:40:12 -6.82 -4.05 -521.057817 2 1 -0.5146 iter: 21 22:41:09 -7.12 -4.68 -521.057910 2 1 -0.5147 iter: 22 22:42:06 -7.45 -4.73 -521.057618 2 1 -0.5148 Converged after 22 iterations. Dipole moment: (-52.499929, -35.580815, -0.341257) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.511289) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002553) 1 O ( 0.000000, 0.000000, -0.022291) 2 O ( 0.000000, 0.000000, 0.010565) 3 O ( 0.000000, 0.000000, 0.010566) 4 O ( 0.000000, 0.000000, 0.000877) 5 O ( 0.000000, 0.000000, -0.000458) 6 O ( 0.000000, 0.000000, 0.000794) 7 O ( 0.000000, 0.000000, 0.000784) 8 O ( 0.000000, 0.000000, -0.003003) 9 O ( 0.000000, 0.000000, -0.002126) 10 O ( 0.000000, 0.000000, 0.004421) 11 O ( 0.000000, 0.000000, 0.004513) 12 O ( 0.000000, 0.000000, -0.049395) 13 O ( 0.000000, 0.000000, -0.004699) 14 O ( 0.000000, 0.000000, 0.000887) 15 O ( 0.000000, 0.000000, -0.021244) 16 O ( 0.000000, 0.000000, 0.010836) 17 O ( 0.000000, 0.000000, 0.010838) 18 O ( 0.000000, 0.000000, 0.001433) 19 O ( 0.000000, 0.000000, -0.005123) 20 O ( 0.000000, 0.000000, 0.001015) 21 O ( 0.000000, 0.000000, 0.001000) 22 O ( 0.000000, 0.000000, 0.006888) 23 O ( 0.000000, 0.000000, -0.008807) 24 O ( 0.000000, 0.000000, 0.001400) 25 O ( 0.000000, 0.000000, 0.001490) 26 O ( 0.000000, 0.000000, 0.007828) 27 O ( 0.000000, 0.000000, 0.007764) 28 O ( 0.000000, 0.000000, 0.003212) 29 O ( 0.000000, 0.000000, -0.021885) 30 O ( 0.000000, 0.000000, 0.010779) 31 O ( 0.000000, 0.000000, 0.010780) 32 O ( 0.000000, 0.000000, 0.000909) 33 O ( 0.000000, 0.000000, -0.000307) 34 O ( 0.000000, 0.000000, 0.001268) 35 O ( 0.000000, 0.000000, 0.001256) 36 O ( 0.000000, 0.000000, 0.098231) 37 O ( 0.000000, 0.000000, 0.003744) 38 O ( 0.000000, 0.000000, 0.000230) 39 O ( 0.000000, 0.000000, 0.000403) 40 O ( 0.000000, 0.000000, 0.072583) 41 O ( 0.000000, 0.000000, -0.000057) 42 O ( 0.000000, 0.000000, 0.000006) 43 O ( 0.000000, 0.000000, -0.130531) 44 O ( 0.000000, 0.000000, -0.138734) 45 O ( 0.000000, 0.000000, -0.130203) 46 Ru ( 0.000000, 0.000000, 0.163685) 47 Ru ( 0.000000, 0.000000, -0.556325) 48 Ru ( 0.000000, 0.000000, 0.071831) 49 Ru ( 0.000000, 0.000000, -0.046937) 50 Ru ( 0.000000, 0.000000, 0.022235) 51 Ru ( 0.000000, 0.000000, -0.094874) 52 Ru ( 0.000000, 0.000000, 0.036723) 53 Ru ( 0.000000, 0.000000, -0.181588) 54 Ru ( 0.000000, 0.000000, 0.155520) 55 Ru ( 0.000000, 0.000000, -0.552762) 56 Ru ( 0.000000, 0.000000, 0.081554) 57 Ru ( 0.000000, 0.000000, -0.041066) 58 Ru ( 0.000000, 0.000000, 0.109736) 59 Ru ( 0.000000, 0.000000, -0.010587) 60 Ru ( 0.000000, 0.000000, 0.134359) 61 Ru ( 0.000000, 0.000000, 0.172676) 62 Ru ( 0.000000, 0.000000, -0.518577) 63 Ru ( 0.000000, 0.000000, 0.074547) 64 Ru ( 0.000000, 0.000000, -0.038557) 65 Ru ( 0.000000, 0.000000, -0.065956) 66 Ru ( 0.000000, 0.000000, 0.076850) 67 Ru ( 0.000000, 0.000000, 0.033132) 68 O ( 0.000000, 0.000000, 0.014481) 69 O ( 0.000000, 0.000000, 0.062187) 70 O ( 0.000000, 0.000000, 0.024673) 71 O ( 0.000000, 0.000000, -0.004487) 72 Ni ( 0.000000, 0.000000, 0.080140) 73 Ni ( 0.000000, 0.000000, 0.645071) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +391.502774 Potential: -549.931993 External: +0.000000 XC: -385.762553 Entropy (-ST): -1.714018 Local: +23.991162 -------------------------- Free energy: -521.914627 Extrapolated: -521.057618 Dipole-layer corrected work functions: 5.655039, 6.690385 eV Spin contamination: 2.543653 electrons Fermi level: -6.17271 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26486 0.23844 -6.32419 0.27325 0 341 -6.21697 0.20296 -6.20045 0.18964 0 342 -6.15952 0.15569 -6.15245 0.14984 0 343 -6.10871 0.11508 -6.12399 0.12685 1 340 -6.19180 0.18253 -6.26409 0.23793 1 341 -6.18696 0.17852 -6.19783 0.18749 1 342 -6.11560 0.12032 -6.17993 0.17268 1 343 -6.06119 0.08230 -6.08431 0.09745 No gap Forces in eV/Ang: 0 O 0.00045 0.05908 -0.35825 1 O 0.00035 -0.02809 0.42912 2 O -0.47463 -0.00359 -0.67035 3 O 0.47465 -0.00348 -0.67016 4 O -0.00215 -0.02822 0.02895 5 O 0.00124 0.08261 0.08172 6 O -0.02232 0.00786 -0.07580 7 O 0.02169 0.00649 -0.07796 8 O 0.05269 0.06197 0.06311 9 O -0.00778 -0.00919 0.09294 10 O -0.03876 -0.03467 0.01744 11 O 0.04248 -0.03908 0.04413 12 O -0.02021 -0.03612 0.00918 13 O 0.04266 -0.02826 -0.02529 14 O -0.00026 -0.02721 -0.38698 15 O 0.00149 0.00809 0.40840 16 O -0.47325 0.00131 -0.67097 17 O 0.47363 0.00101 -0.67072 18 O 0.01187 -0.00574 0.00583 19 O 0.00115 -0.03987 0.51859 20 O -0.02875 -0.00918 -0.06659 21 O 0.02788 -0.00763 -0.07051 22 O 0.00002 0.03678 -0.03337 23 O -0.00385 -0.00630 0.00109 24 O -0.01490 0.06528 0.00937 25 O 0.00951 0.05879 0.02071 26 O 0.03644 -0.01227 0.02452 27 O -0.01017 0.00242 0.05401 28 O 0.00003 -0.03638 -0.35441 29 O 0.00044 0.03121 0.44042 30 O -0.46344 0.00149 -0.66862 31 O 0.46326 0.00152 -0.66861 32 O -0.00303 -0.02899 0.00879 33 O 0.00200 -0.04594 0.24213 34 O -0.05978 0.01097 -0.01476 35 O 0.05922 0.01089 -0.01616 36 O -0.02410 -0.01229 0.03472 37 O 0.01114 -0.03147 0.05239 38 O -0.01836 0.01907 0.02593 39 O 0.01399 0.02764 0.02006 40 O 0.01542 -0.02811 0.00026 41 O 0.03633 0.01952 0.02307 42 O -0.01282 0.00973 0.01361 43 O 0.00016 0.00781 1.48678 44 O 0.00014 0.00248 1.48002 45 O 0.00004 -0.01119 1.49476 46 Ru 0.00013 0.00559 1.64992 47 Ru -0.00052 -0.00774 -2.43638 48 Ru -0.00076 0.04842 0.44235 49 Ru 0.00023 0.12624 -0.29019 50 Ru 0.00200 -0.01892 0.03238 51 Ru 0.00662 -0.05594 -0.02639 52 Ru 0.00851 -0.00312 -0.04637 53 Ru -0.00099 0.03998 -0.01412 54 Ru 0.00017 -0.00028 1.67509 55 Ru -0.00092 0.00213 -2.43586 56 Ru -0.00518 0.01153 0.42837 57 Ru 0.00020 -0.04076 -0.30984 58 Ru 0.00370 0.01879 -0.04120 59 Ru 0.00110 0.00573 0.01556 60 Ru -0.00736 0.01048 0.03303 61 Ru 0.00003 -0.00731 1.64368 62 Ru -0.00027 0.00128 -2.40629 63 Ru -0.00142 -0.06799 0.42873 64 Ru -0.00079 -0.08221 -0.46155 65 Ru -0.00264 0.02672 -0.03319 66 Ru 0.00099 -0.01666 0.01641 67 Ru 0.00718 0.02341 -0.02208 68 O -0.01695 -0.00621 -0.06467 69 O -0.01985 0.02843 -0.00731 70 O -0.01602 -0.05676 -0.04048 71 O -0.04916 -0.01882 -0.04069 72 Ni -0.00002 -0.04130 0.07549 73 Ni -0.00560 0.05365 0.01939 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196683 0.018705 20.174339 ( 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 -0.013600 -0.061442 23.305549 ( 0.0000, 0.0000, 0.0000) 9 O 3.196726 0.001173 22.685682 ( 0.0000, 0.0000, 0.0000) 10 O 1.240147 1.572129 21.427276 ( 0.0000, 0.0000, 0.0000) 11 O 5.151257 1.572832 21.422761 ( 0.0000, 0.0000, 0.0000) 12 O -0.004707 -0.047382 25.748074 ( 0.0000, 0.0000, 0.0000) 13 O 4.434585 1.515160 24.673262 ( 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 3.195603 3.110082 20.164456 ( 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 -0.006380 3.056519 23.484484 ( 0.0000, 0.0000, 0.0000) 23 O 3.197216 3.083999 22.764827 ( 0.0000, 0.0000, 0.0000) 24 O 1.244794 4.645034 21.427076 ( 0.0000, 0.0000, 0.0000) 25 O 5.148300 4.645377 21.425009 ( 0.0000, 0.0000, 0.0000) 26 O 4.430009 4.703644 24.639646 ( 0.0000, 0.0000, 0.0000) 27 O 1.953326 4.703681 24.629339 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196575 6.209427 20.179895 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004891 6.273029 23.248824 ( 0.0000, 0.0000, 0.0000) 37 O 3.195669 6.218221 22.656593 ( 0.0000, 0.0000, 0.0000) 38 O 1.253672 7.784253 21.360226 ( 0.0000, 0.0000, 0.0000) 39 O 5.139002 7.783340 21.358206 ( 0.0000, 0.0000, 0.0000) 40 O -0.008471 6.233378 25.698318 ( 0.0000, 0.0000, 0.0000) 41 O 4.404260 7.744177 24.578785 ( 0.0000, 0.0000, 0.0000) 42 O 1.973999 7.746678 24.578894 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002097 0.010719 21.385657 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195941 1.563055 21.462204 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190503 -0.030902 24.892531 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006178 1.383598 24.590718 ( 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 -0.001831 3.114015 21.460903 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196370 4.659437 21.459199 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192649 3.160392 24.811316 ( 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 -0.001007 6.222579 21.413370 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196857 7.773616 21.445035 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190295 6.231386 24.949693 ( 0.0000, 0.0000, 0.0000) 68 O 3.189366 6.239606 26.628652 ( 0.0000, 0.0000, 0.0000) 69 O 3.183891 3.063713 26.515673 ( 0.0000, 0.0000, 0.0000) 70 O 3.194133 -0.048703 26.583901 ( 0.0000, 0.0000, 0.0000) 71 O 1.949800 1.511160 24.665976 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.007771 7.711912 24.559748 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.006220 4.761437 24.558751 ( 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 22:44:18 -2.60 +inf -521.123018 3 1 -0.5610 iter: 2 22:45:15 -3.14 -2.81 -521.161954 4 1 -0.3520 iter: 3 22:46:13 -3.65 -2.48 -521.078488 3 1 -0.5002 iter: 4 22:47:10 -3.92 -2.80 -521.101637 2 1 -0.4936 iter: 5 22:48:08 -4.69 -2.93 -521.059291 3 1 -0.5039 iter: 6 22:49:05 -5.27 -3.61 -521.056964 2 1 -0.5127 iter: 7 22:50:02 -5.52 -3.59 -521.056064 2 1 -0.5121 iter: 8 22:51:00 -5.43 -3.58 -521.065483 3 1 -0.5057 iter: 9 22:51:57 -5.54 -3.46 -521.058441 2 1 -0.5102 iter: 10 22:52:55 -5.66 -3.94 -521.061677 2 1 -0.5013 iter: 11 22:53:53 -5.67 -3.56 -521.058532 2 1 -0.5100 iter: 12 22:54:50 -6.15 -4.16 -521.059439 2 1 -0.5110 iter: 13 22:55:47 -6.66 -4.17 -521.058834 2 1 -0.5108 iter: 14 22:56:45 -6.98 -4.32 -521.059454 2 1 -0.5107 iter: 15 22:57:42 -7.18 -4.26 -521.058518 2 1 -0.5111 iter: 16 22:58:40 -7.30 -4.48 -521.059348 2 1 -0.5099 iter: 17 22:59:37 -7.33 -4.23 -521.058647 2 1 -0.5116 iter: 18 23:00:35 -7.52 -4.45 -521.058706 2 1 -0.5118 Converged after 18 iterations. Dipole moment: (-52.952754, -36.604444, -0.343130) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.510967) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002578) 1 O ( 0.000000, 0.000000, -0.022242) 2 O ( 0.000000, 0.000000, 0.010739) 3 O ( 0.000000, 0.000000, 0.010739) 4 O ( 0.000000, 0.000000, 0.000833) 5 O ( 0.000000, 0.000000, -0.000497) 6 O ( 0.000000, 0.000000, 0.000831) 7 O ( 0.000000, 0.000000, 0.000824) 8 O ( 0.000000, 0.000000, -0.003035) 9 O ( 0.000000, 0.000000, -0.002254) 10 O ( 0.000000, 0.000000, 0.004384) 11 O ( 0.000000, 0.000000, 0.004458) 12 O ( 0.000000, 0.000000, -0.049596) 13 O ( 0.000000, 0.000000, -0.004714) 14 O ( 0.000000, 0.000000, 0.000947) 15 O ( 0.000000, 0.000000, -0.021307) 16 O ( 0.000000, 0.000000, 0.011023) 17 O ( 0.000000, 0.000000, 0.011024) 18 O ( 0.000000, 0.000000, 0.001334) 19 O ( 0.000000, 0.000000, -0.005126) 20 O ( 0.000000, 0.000000, 0.001054) 21 O ( 0.000000, 0.000000, 0.001042) 22 O ( 0.000000, 0.000000, 0.006925) 23 O ( 0.000000, 0.000000, -0.008571) 24 O ( 0.000000, 0.000000, 0.001426) 25 O ( 0.000000, 0.000000, 0.001509) 26 O ( 0.000000, 0.000000, 0.007787) 27 O ( 0.000000, 0.000000, 0.007692) 28 O ( 0.000000, 0.000000, 0.003258) 29 O ( 0.000000, 0.000000, -0.021898) 30 O ( 0.000000, 0.000000, 0.010934) 31 O ( 0.000000, 0.000000, 0.010935) 32 O ( 0.000000, 0.000000, 0.000920) 33 O ( 0.000000, 0.000000, -0.000329) 34 O ( 0.000000, 0.000000, 0.001279) 35 O ( 0.000000, 0.000000, 0.001269) 36 O ( 0.000000, 0.000000, 0.099033) 37 O ( 0.000000, 0.000000, 0.003617) 38 O ( 0.000000, 0.000000, 0.000274) 39 O ( 0.000000, 0.000000, 0.000434) 40 O ( 0.000000, 0.000000, 0.073183) 41 O ( 0.000000, 0.000000, -0.000144) 42 O ( 0.000000, 0.000000, -0.000102) 43 O ( 0.000000, 0.000000, -0.131473) 44 O ( 0.000000, 0.000000, -0.139630) 45 O ( 0.000000, 0.000000, -0.131082) 46 Ru ( 0.000000, 0.000000, 0.165121) 47 Ru ( 0.000000, 0.000000, -0.559542) 48 Ru ( 0.000000, 0.000000, 0.072297) 49 Ru ( 0.000000, 0.000000, -0.047255) 50 Ru ( 0.000000, 0.000000, 0.022137) 51 Ru ( 0.000000, 0.000000, -0.095337) 52 Ru ( 0.000000, 0.000000, 0.036139) 53 Ru ( 0.000000, 0.000000, -0.180774) 54 Ru ( 0.000000, 0.000000, 0.158128) 55 Ru ( 0.000000, 0.000000, -0.556309) 56 Ru ( 0.000000, 0.000000, 0.082629) 57 Ru ( 0.000000, 0.000000, -0.041556) 58 Ru ( 0.000000, 0.000000, 0.110947) 59 Ru ( 0.000000, 0.000000, -0.012208) 60 Ru ( 0.000000, 0.000000, 0.133126) 61 Ru ( 0.000000, 0.000000, 0.174453) 62 Ru ( 0.000000, 0.000000, -0.521083) 63 Ru ( 0.000000, 0.000000, 0.075402) 64 Ru ( 0.000000, 0.000000, -0.038842) 65 Ru ( 0.000000, 0.000000, -0.065424) 66 Ru ( 0.000000, 0.000000, 0.077008) 67 Ru ( 0.000000, 0.000000, 0.033212) 68 O ( 0.000000, 0.000000, 0.014673) 69 O ( 0.000000, 0.000000, 0.062246) 70 O ( 0.000000, 0.000000, 0.024633) 71 O ( 0.000000, 0.000000, -0.004522) 72 Ni ( 0.000000, 0.000000, 0.079071) 73 Ni ( 0.000000, 0.000000, 0.646297) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +390.930103 Potential: -549.421983 External: +0.000000 XC: -385.690997 Entropy (-ST): -1.716273 Local: +23.982307 -------------------------- Free energy: -521.916843 Extrapolated: -521.058706 Dipole-layer corrected work functions: 5.655393, 6.696420 eV Spin contamination: 2.555935 electrons Fermi level: -6.17591 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.27099 0.24043 -6.32697 0.27305 0 341 -6.21704 0.20047 -6.20356 0.18956 0 342 -6.16199 0.15509 -6.15163 0.14653 0 343 -6.11202 0.11517 -6.12730 0.12694 1 340 -6.19671 0.18394 -6.26851 0.23876 1 341 -6.18985 0.17827 -6.20171 0.18805 1 342 -6.11847 0.12007 -6.18395 0.17337 1 343 -6.06492 0.08263 -6.08748 0.09743 No gap Forces in eV/Ang: 0 O 0.00035 0.05938 -0.36037 1 O 0.00032 -0.02712 0.43031 2 O -0.47555 -0.00394 -0.67002 3 O 0.47560 -0.00385 -0.66985 4 O -0.00148 -0.02246 0.00655 5 O 0.00068 0.08673 0.11173 6 O -0.02336 0.00795 -0.07716 7 O 0.02284 0.00699 -0.07922 8 O 0.01748 -0.00114 0.02614 9 O -0.00067 -0.01028 -0.02519 10 O -0.01187 -0.01136 -0.00211 11 O 0.01477 -0.01198 0.01024 12 O -0.01720 -0.00309 0.00597 13 O 0.02062 -0.02262 -0.00440 14 O -0.00017 -0.02724 -0.38734 15 O 0.00117 0.00835 0.40801 16 O -0.47407 0.00155 -0.67046 17 O 0.47436 0.00134 -0.67026 18 O 0.00452 -0.00770 -0.00681 19 O 0.00054 -0.03568 0.51739 20 O -0.03092 -0.00896 -0.06680 21 O 0.03029 -0.00788 -0.07018 22 O -0.00621 0.00871 -0.01521 23 O -0.00238 -0.05629 0.02272 24 O -0.00384 0.01889 0.00336 25 O 0.00231 0.01536 0.00743 26 O -0.00119 -0.02579 0.03332 27 O 0.00503 -0.01053 0.03941 28 O 0.00002 -0.03351 -0.35601 29 O 0.00046 0.02869 0.44085 30 O -0.46424 0.00175 -0.66859 31 O 0.46411 0.00175 -0.66855 32 O -0.00204 -0.01799 0.00071 33 O 0.00099 -0.03688 0.24934 34 O -0.05850 0.01079 -0.01790 35 O 0.05796 0.01080 -0.01934 36 O -0.01660 0.01058 0.01630 37 O 0.00619 -0.01921 0.00496 38 O -0.00306 -0.00094 0.01032 39 O 0.00132 0.00617 0.00780 40 O 0.00406 -0.01388 0.01709 41 O 0.01067 -0.00173 -0.01058 42 O 0.00257 -0.01172 -0.01604 43 O 0.00009 0.00734 1.48536 44 O 0.00015 0.00203 1.47664 45 O 0.00008 -0.01063 1.49245 46 Ru 0.00012 0.00528 1.65126 47 Ru -0.00045 -0.00664 -2.43673 48 Ru -0.00083 0.04312 0.45288 49 Ru 0.00018 0.11991 -0.28809 50 Ru 0.00027 -0.00805 0.01425 51 Ru 0.00283 -0.03657 -0.00494 52 Ru 0.00380 0.01091 -0.02457 53 Ru -0.00272 0.01668 -0.00239 54 Ru 0.00013 -0.00076 1.67511 55 Ru -0.00081 0.00176 -2.43522 56 Ru -0.00438 0.00841 0.44582 57 Ru 0.00014 -0.04119 -0.31158 58 Ru 0.00182 0.01393 -0.02442 59 Ru -0.00013 0.00854 0.00234 60 Ru -0.00108 0.00790 -0.01147 61 Ru 0.00003 -0.00649 1.64433 62 Ru -0.00027 0.00095 -2.40892 63 Ru -0.00160 -0.05474 0.44081 64 Ru -0.00054 -0.08195 -0.45840 65 Ru -0.00244 0.02096 -0.01317 66 Ru 0.00069 -0.00669 0.01978 67 Ru 0.00483 0.01851 -0.03229 68 O -0.02347 0.05739 0.00560 69 O -0.01760 -0.06009 0.01879 70 O -0.01429 -0.03874 -0.02666 71 O -0.02351 -0.02473 -0.02548 72 Ni -0.00275 -0.01472 0.03078 73 Ni -0.00369 0.01453 0.00559 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196620 0.018294 20.174489 ( 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 -0.014210 -0.063361 23.304895 ( 0.0000, 0.0000, 0.0000) 9 O 3.196867 0.000978 22.683451 ( 0.0000, 0.0000, 0.0000) 10 O 1.239812 1.571542 21.426840 ( 0.0000, 0.0000, 0.0000) 11 O 5.151624 1.572241 21.422480 ( 0.0000, 0.0000, 0.0000) 12 O -0.005206 -0.050156 25.746836 ( 0.0000, 0.0000, 0.0000) 13 O 4.434979 1.513334 24.673692 ( 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 3.195588 3.110053 20.163498 ( 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 -0.006812 3.055507 23.484064 ( 0.0000, 0.0000, 0.0000) 23 O 3.197194 3.081409 22.766280 ( 0.0000, 0.0000, 0.0000) 24 O 1.244806 4.644781 21.427369 ( 0.0000, 0.0000, 0.0000) 25 O 5.148250 4.645110 21.425365 ( 0.0000, 0.0000, 0.0000) 26 O 4.429516 4.703533 24.642149 ( 0.0000, 0.0000, 0.0000) 27 O 1.953339 4.704103 24.631732 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196473 6.208553 20.179842 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005466 6.272738 23.248621 ( 0.0000, 0.0000, 0.0000) 37 O 3.195895 6.217359 22.656870 ( 0.0000, 0.0000, 0.0000) 38 O 1.253794 7.783646 21.359649 ( 0.0000, 0.0000, 0.0000) 39 O 5.138790 7.782725 21.357425 ( 0.0000, 0.0000, 0.0000) 40 O -0.008620 6.232841 25.698100 ( 0.0000, 0.0000, 0.0000) 41 O 4.404005 7.744266 24.577452 ( 0.0000, 0.0000, 0.0000) 42 O 1.974099 7.746378 24.577661 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002214 0.009573 21.385528 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195907 1.562925 21.461450 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190412 -0.030924 24.892866 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006461 1.382159 24.590423 ( 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 -0.001874 3.113621 21.461009 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196360 4.658914 21.459250 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192379 3.161068 24.811071 ( 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 -0.001070 6.222296 21.412816 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196877 7.772716 21.444882 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190170 6.232318 24.950753 ( 0.0000, 0.0000, 0.0000) 68 O 3.189609 6.243541 26.630060 ( 0.0000, 0.0000, 0.0000) 69 O 3.182970 3.056190 26.514974 ( 0.0000, 0.0000, 0.0000) 70 O 3.193491 -0.050383 26.584140 ( 0.0000, 0.0000, 0.0000) 71 O 1.949078 1.509166 24.665069 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.008169 7.710475 24.559128 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.006578 4.761375 24.558673 ( 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 23:02:46 -3.58 +inf -521.091269 3 1 -0.4603 iter: 2 23:03:43 -3.19 -2.94 -523.391767 2 1 -0.3031 iter: 3 23:04:47 -3.22 -1.86 -521.056825 3 1 -0.4849 iter: 4 23:05:44 -3.73 -3.10 -521.064279 3 1 -0.4828 iter: 5 23:06:42 -4.27 -3.45 -521.064661 3 1 -0.4928 iter: 6 23:07:39 -4.83 -3.69 -521.059634 2 1 -0.5057 iter: 7 23:08:36 -5.46 -3.93 -521.059166 2 1 -0.5127 iter: 8 23:09:34 -5.87 -3.83 -521.059587 2 1 -0.5121 iter: 9 23:10:31 -5.93 -4.04 -521.061857 2 1 -0.5088 iter: 10 23:11:28 -6.41 -3.90 -521.060639 2 1 -0.5104 iter: 11 23:12:26 -6.60 -4.28 -521.060753 2 1 -0.5078 iter: 12 23:13:23 -6.61 -3.94 -521.060451 2 1 -0.5112 iter: 13 23:14:21 -6.84 -4.40 -521.060033 2 1 -0.5120 iter: 14 23:15:18 -6.93 -4.60 -521.059725 2 1 -0.5124 iter: 15 23:16:16 -7.19 -4.64 -521.061062 2 1 -0.5121 iter: 16 23:17:13 -7.34 -4.25 -521.060107 2 1 -0.5124 iter: 17 23:18:11 -7.82 -4.83 -521.060100 2 1 -0.5131 Converged after 17 iterations. Dipole moment: (-52.779797, -35.930203, -0.343083) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.511733) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002600) 1 O ( 0.000000, 0.000000, -0.022237) 2 O ( 0.000000, 0.000000, 0.010849) 3 O ( 0.000000, 0.000000, 0.010849) 4 O ( 0.000000, 0.000000, 0.000780) 5 O ( 0.000000, 0.000000, -0.000517) 6 O ( 0.000000, 0.000000, 0.000839) 7 O ( 0.000000, 0.000000, 0.000832) 8 O ( 0.000000, 0.000000, -0.002992) 9 O ( 0.000000, 0.000000, -0.002258) 10 O ( 0.000000, 0.000000, 0.004392) 11 O ( 0.000000, 0.000000, 0.004469) 12 O ( 0.000000, 0.000000, -0.049289) 13 O ( 0.000000, 0.000000, -0.004691) 14 O ( 0.000000, 0.000000, 0.000990) 15 O ( 0.000000, 0.000000, -0.021300) 16 O ( 0.000000, 0.000000, 0.011138) 17 O ( 0.000000, 0.000000, 0.011140) 18 O ( 0.000000, 0.000000, 0.001285) 19 O ( 0.000000, 0.000000, -0.005124) 20 O ( 0.000000, 0.000000, 0.001064) 21 O ( 0.000000, 0.000000, 0.001051) 22 O ( 0.000000, 0.000000, 0.006917) 23 O ( 0.000000, 0.000000, -0.008699) 24 O ( 0.000000, 0.000000, 0.001392) 25 O ( 0.000000, 0.000000, 0.001485) 26 O ( 0.000000, 0.000000, 0.007795) 27 O ( 0.000000, 0.000000, 0.007706) 28 O ( 0.000000, 0.000000, 0.003289) 29 O ( 0.000000, 0.000000, -0.021874) 30 O ( 0.000000, 0.000000, 0.011028) 31 O ( 0.000000, 0.000000, 0.011029) 32 O ( 0.000000, 0.000000, 0.000874) 33 O ( 0.000000, 0.000000, -0.000362) 34 O ( 0.000000, 0.000000, 0.001292) 35 O ( 0.000000, 0.000000, 0.001282) 36 O ( 0.000000, 0.000000, 0.099135) 37 O ( 0.000000, 0.000000, 0.003571) 38 O ( 0.000000, 0.000000, 0.000239) 39 O ( 0.000000, 0.000000, 0.000409) 40 O ( 0.000000, 0.000000, 0.072582) 41 O ( 0.000000, 0.000000, -0.000165) 42 O ( 0.000000, 0.000000, -0.000124) 43 O ( 0.000000, 0.000000, -0.131777) 44 O ( 0.000000, 0.000000, -0.139979) 45 O ( 0.000000, 0.000000, -0.131429) 46 Ru ( 0.000000, 0.000000, 0.166910) 47 Ru ( 0.000000, 0.000000, -0.561640) 48 Ru ( 0.000000, 0.000000, 0.072692) 49 Ru ( 0.000000, 0.000000, -0.047479) 50 Ru ( 0.000000, 0.000000, 0.022118) 51 Ru ( 0.000000, 0.000000, -0.096091) 52 Ru ( 0.000000, 0.000000, 0.036000) 53 Ru ( 0.000000, 0.000000, -0.179488) 54 Ru ( 0.000000, 0.000000, 0.160631) 55 Ru ( 0.000000, 0.000000, -0.558706) 56 Ru ( 0.000000, 0.000000, 0.083155) 57 Ru ( 0.000000, 0.000000, -0.041921) 58 Ru ( 0.000000, 0.000000, 0.111093) 59 Ru ( 0.000000, 0.000000, -0.013184) 60 Ru ( 0.000000, 0.000000, 0.133476) 61 Ru ( 0.000000, 0.000000, 0.176562) 62 Ru ( 0.000000, 0.000000, -0.523062) 63 Ru ( 0.000000, 0.000000, 0.075965) 64 Ru ( 0.000000, 0.000000, -0.039114) 65 Ru ( 0.000000, 0.000000, -0.064773) 66 Ru ( 0.000000, 0.000000, 0.076845) 67 Ru ( 0.000000, 0.000000, 0.033556) 68 O ( 0.000000, 0.000000, 0.014973) 69 O ( 0.000000, 0.000000, 0.062664) 70 O ( 0.000000, 0.000000, 0.024619) 71 O ( 0.000000, 0.000000, -0.004501) 72 Ni ( 0.000000, 0.000000, 0.078090) 73 Ni ( 0.000000, 0.000000, 0.645678) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +391.115837 Potential: -549.593302 External: +0.000000 XC: -385.715041 Entropy (-ST): -1.714753 Local: +23.989783 -------------------------- Free energy: -521.917476 Extrapolated: -521.060100 Dipole-layer corrected work functions: 5.654990, 6.695874 eV Spin contamination: 2.561858 electrons Fermi level: -6.17543 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26911 0.23948 -6.32656 0.27308 0 341 -6.21699 0.20081 -6.20338 0.18981 0 342 -6.16183 0.15535 -6.15204 0.14726 0 343 -6.11207 0.11557 -6.12709 0.12715 1 340 -6.19592 0.18368 -6.26824 0.23889 1 341 -6.18948 0.17835 -6.20118 0.18801 1 342 -6.11843 0.12041 -6.18302 0.17299 1 343 -6.06402 0.08237 -6.08686 0.09733 No gap Forces in eV/Ang: 0 O 0.00033 0.05936 -0.35894 1 O 0.00038 -0.02713 0.42978 2 O -0.47576 -0.00353 -0.66977 3 O 0.47580 -0.00343 -0.66960 4 O -0.00090 -0.02347 0.00717 5 O 0.00056 0.08462 0.10183 6 O -0.02337 0.00724 -0.07694 7 O 0.02287 0.00630 -0.07919 8 O 0.03180 0.03447 0.03965 9 O -0.00393 -0.01666 0.03265 10 O -0.01449 -0.01588 0.00414 11 O 0.01321 -0.01588 0.01568 12 O -0.01662 0.00004 0.01666 13 O 0.01659 0.00069 -0.01036 14 O -0.00024 -0.02693 -0.38729 15 O 0.00121 0.00830 0.40765 16 O -0.47430 0.00139 -0.67029 17 O 0.47461 0.00116 -0.67009 18 O 0.00740 -0.01070 0.01682 19 O 0.00038 -0.03487 0.52039 20 O -0.02991 -0.00866 -0.06783 21 O 0.02925 -0.00761 -0.07140 22 O -0.00112 0.01749 -0.00788 23 O -0.00297 -0.02072 -0.00458 24 O -0.00589 0.02068 0.00360 25 O 0.00259 0.01572 0.00660 26 O 0.01192 -0.01317 0.02451 27 O 0.00014 -0.00389 0.03760 28 O 0.00003 -0.03458 -0.35540 29 O 0.00054 0.02917 0.44114 30 O -0.46455 0.00146 -0.66834 31 O 0.46440 0.00148 -0.66831 32 O -0.00093 -0.01502 0.00066 33 O 0.00093 -0.03889 0.24365 34 O -0.05902 0.01045 -0.01689 35 O 0.05849 0.01045 -0.01844 36 O -0.01477 -0.00888 0.01040 37 O 0.00385 -0.01720 0.02670 38 O -0.00607 0.00206 0.01987 39 O 0.00459 0.01054 0.01563 40 O 0.00627 -0.01752 0.02145 41 O 0.01672 0.00306 -0.00154 42 O -0.00746 -0.00050 -0.00923 43 O 0.00012 0.00752 1.48705 44 O 0.00015 0.00249 1.47899 45 O 0.00006 -0.01087 1.49468 46 Ru 0.00013 0.00556 1.65139 47 Ru -0.00047 -0.00631 -2.43602 48 Ru -0.00094 0.04243 0.45114 49 Ru 0.00008 0.12034 -0.28835 50 Ru 0.00467 0.01140 0.01010 51 Ru 0.00290 -0.01660 -0.00505 52 Ru 0.00045 -0.00008 -0.03012 53 Ru 0.00231 -0.00352 -0.01524 54 Ru 0.00013 -0.00038 1.67564 55 Ru -0.00082 0.00132 -2.43536 56 Ru -0.00410 0.01049 0.43369 57 Ru 0.00006 -0.04146 -0.31143 58 Ru 0.00261 0.01314 -0.02078 59 Ru 0.00029 -0.01212 0.02005 60 Ru -0.00509 0.01189 -0.00351 61 Ru 0.00004 -0.00716 1.64491 62 Ru -0.00029 0.00096 -2.40782 63 Ru -0.00172 -0.06003 0.43830 64 Ru -0.00066 -0.07965 -0.46003 65 Ru 0.00042 0.00316 -0.00508 66 Ru -0.00157 -0.01429 0.00597 67 Ru 0.00163 0.00425 -0.00641 68 O -0.02270 0.03267 -0.03145 69 O -0.01969 -0.02941 0.02063 70 O -0.01498 -0.04330 -0.03065 71 O -0.02008 0.00423 -0.02531 72 Ni 0.00356 -0.00726 0.03413 73 Ni -0.00123 0.00329 0.00239 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ONi O O O Ru Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196533 0.017122 20.174809 ( 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 -0.013718 -0.064079 23.305934 ( 0.0000, 0.0000, 0.0000) 9 O 3.196923 0.000650 22.683327 ( 0.0000, 0.0000, 0.0000) 10 O 1.239081 1.570628 21.426696 ( 0.0000, 0.0000, 0.0000) 11 O 5.152488 1.571269 21.422973 ( 0.0000, 0.0000, 0.0000) 12 O -0.006079 -0.051720 25.746450 ( 0.0000, 0.0000, 0.0000) 13 O 4.435632 1.512081 24.673469 ( 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 3.195782 3.109766 20.162942 ( 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 -0.007182 3.055723 23.482722 ( 0.0000, 0.0000, 0.0000) 23 O 3.197050 3.078930 22.767038 ( 0.0000, 0.0000, 0.0000) 24 O 1.244610 4.645619 21.427639 ( 0.0000, 0.0000, 0.0000) 25 O 5.148330 4.645783 21.425929 ( 0.0000, 0.0000, 0.0000) 26 O 4.429686 4.703245 24.644498 ( 0.0000, 0.0000, 0.0000) 27 O 1.953111 4.704494 24.634540 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196335 6.207638 20.180069 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006295 6.272860 23.248961 ( 0.0000, 0.0000, 0.0000) 37 O 3.196292 6.216092 22.658359 ( 0.0000, 0.0000, 0.0000) 38 O 1.254021 7.783518 21.359808 ( 0.0000, 0.0000, 0.0000) 39 O 5.138464 7.782806 21.357315 ( 0.0000, 0.0000, 0.0000) 40 O -0.008405 6.231794 25.698862 ( 0.0000, 0.0000, 0.0000) 41 O 4.404448 7.744490 24.576704 ( 0.0000, 0.0000, 0.0000) 42 O 1.973956 7.746235 24.576697 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002206 0.008564 21.386507 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195964 1.562248 21.460484 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190403 -0.031012 24.891653 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006627 1.381946 24.590147 ( 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 -0.001852 3.113837 21.460746 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196347 4.658125 21.459573 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192007 3.161773 24.811188 ( 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 -0.001166 6.222737 21.412465 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196839 7.771514 21.445314 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190270 6.233004 24.950687 ( 0.0000, 0.0000, 0.0000) 68 O 3.188978 6.246458 26.629741 ( 0.0000, 0.0000, 0.0000) 69 O 3.181831 3.051526 26.515116 ( 0.0000, 0.0000, 0.0000) 70 O 3.192699 -0.052787 26.582941 ( 0.0000, 0.0000, 0.0000) 71 O 1.948109 1.507969 24.663679 ( 0.0000, 0.0000, 0.0000) 72 Ni -0.008354 7.709213 24.560182 ( 0.0000, 0.0000, 2.8000) 73 Ni -0.006849 4.762037 24.558636 ( 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 23:20:22 -3.68 +inf -521.067573 3 1 -0.5071 iter: 2 23:21:19 -4.20 -3.55 -521.088626 3 1 -0.5300 iter: 3 23:22:17 -4.40 -2.70 -521.068660 3 1 -0.5106 iter: 4 23:23:14 -4.92 -3.33 -521.062503 3 1 -0.5233 iter: 5 23:24:12 -5.84 -3.67 -521.061872 2 1 -0.5182 iter: 6 23:25:09 -6.18 -4.10 -521.060830 2 1 -0.5194 iter: 7 23:26:06 -6.38 -4.01 -521.060869 2 1 -0.5189 iter: 8 23:27:04 -6.28 -4.07 -521.064314 2 1 -0.5165 iter: 9 23:28:01 -6.47 -3.84 -521.061674 2 1 -0.5164 iter: 10 23:28:58 -6.63 -4.35 -521.061463 2 1 -0.5213 iter: 11 23:29:56 -6.66 -4.12 -521.062061 2 1 -0.5192 iter: 12 23:30:53 -7.05 -4.38 -521.061740 2 1 -0.5187 iter: 13 23:31:50 -7.24 -4.65 -521.061564 2 1 -0.5192 iter: 14 23:32:48 -7.70 -4.80 -521.062080 2 1 -0.5193 Converged after 14 iterations. Dipole moment: (-52.681225, -35.338670, -0.343913) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.518281) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002639) 1 O ( 0.000000, 0.000000, -0.022261) 2 O ( 0.000000, 0.000000, 0.010959) 3 O ( 0.000000, 0.000000, 0.010960) 4 O ( 0.000000, 0.000000, 0.000694) 5 O ( 0.000000, 0.000000, -0.000542) 6 O ( 0.000000, 0.000000, 0.000852) 7 O ( 0.000000, 0.000000, 0.000844) 8 O ( 0.000000, 0.000000, -0.002947) 9 O ( 0.000000, 0.000000, -0.002288) 10 O ( 0.000000, 0.000000, 0.004390) 11 O ( 0.000000, 0.000000, 0.004476) 12 O ( 0.000000, 0.000000, -0.049192) 13 O ( 0.000000, 0.000000, -0.004591) 14 O ( 0.000000, 0.000000, 0.001041) 15 O ( 0.000000, 0.000000, -0.021331) 16 O ( 0.000000, 0.000000, 0.011251) 17 O ( 0.000000, 0.000000, 0.011253) 18 O ( 0.000000, 0.000000, 0.001206) 19 O ( 0.000000, 0.000000, -0.005147) 20 O ( 0.000000, 0.000000, 0.001076) 21 O ( 0.000000, 0.000000, 0.001061) 22 O ( 0.000000, 0.000000, 0.006941) 23 O ( 0.000000, 0.000000, -0.008744) 24 O ( 0.000000, 0.000000, 0.001347) 25 O ( 0.000000, 0.000000, 0.001464) 26 O ( 0.000000, 0.000000, 0.007834) 27 O ( 0.000000, 0.000000, 0.007744) 28 O ( 0.000000, 0.000000, 0.003333) 29 O ( 0.000000, 0.000000, -0.021880) 30 O ( 0.000000, 0.000000, 0.011126) 31 O ( 0.000000, 0.000000, 0.011128) 32 O ( 0.000000, 0.000000, 0.000806) 33 O ( 0.000000, 0.000000, -0.000403) 34 O ( 0.000000, 0.000000, 0.001308) 35 O ( 0.000000, 0.000000, 0.001296) 36 O ( 0.000000, 0.000000, 0.099421) 37 O ( 0.000000, 0.000000, 0.003486) 38 O ( 0.000000, 0.000000, 0.000203) 39 O ( 0.000000, 0.000000, 0.000394) 40 O ( 0.000000, 0.000000, 0.071942) 41 O ( 0.000000, 0.000000, -0.000188) 42 O ( 0.000000, 0.000000, -0.000153) 43 O ( 0.000000, 0.000000, -0.132324) 44 O ( 0.000000, 0.000000, -0.140586) 45 O ( 0.000000, 0.000000, -0.132008) 46 Ru ( 0.000000, 0.000000, 0.167877) 47 Ru ( 0.000000, 0.000000, -0.563285) 48 Ru ( 0.000000, 0.000000, 0.073005) 49 Ru ( 0.000000, 0.000000, -0.047620) 50 Ru ( 0.000000, 0.000000, 0.022106) 51 Ru ( 0.000000, 0.000000, -0.097408) 52 Ru ( 0.000000, 0.000000, 0.035298) 53 Ru ( 0.000000, 0.000000, -0.178244) 54 Ru ( 0.000000, 0.000000, 0.162172) 55 Ru ( 0.000000, 0.000000, -0.560586) 56 Ru ( 0.000000, 0.000000, 0.083540) 57 Ru ( 0.000000, 0.000000, -0.042213) 58 Ru ( 0.000000, 0.000000, 0.111311) 59 Ru ( 0.000000, 0.000000, -0.014302) 60 Ru ( 0.000000, 0.000000, 0.132657) 61 Ru ( 0.000000, 0.000000, 0.177748) 62 Ru ( 0.000000, 0.000000, -0.524503) 63 Ru ( 0.000000, 0.000000, 0.076388) 64 Ru ( 0.000000, 0.000000, -0.039345) 65 Ru ( 0.000000, 0.000000, -0.064252) 66 Ru ( 0.000000, 0.000000, 0.076666) 67 Ru ( 0.000000, 0.000000, 0.033895) 68 O ( 0.000000, 0.000000, 0.015162) 69 O ( 0.000000, 0.000000, 0.062095) 70 O ( 0.000000, 0.000000, 0.024127) 71 O ( 0.000000, 0.000000, -0.004398) 72 Ni ( 0.000000, 0.000000, 0.077205) 73 Ni ( 0.000000, 0.000000, 0.645778) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +391.016014 Potential: -549.507084 External: +0.000000 XC: -385.709582 Entropy (-ST): -1.712856 Local: +23.994999 -------------------------- Free energy: -521.918508 Extrapolated: -521.062080 Dipole-layer corrected work functions: 5.654377, 6.697781 eV Spin contamination: 2.562249 electrons Fermi level: -6.17608 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.26845 0.23860 -6.32754 0.27325 0 341 -6.21680 0.20014 -6.20448 0.19017 0 342 -6.16272 0.15555 -6.15231 0.14695 0 343 -6.11340 0.11608 -6.12840 0.12767 1 340 -6.19646 0.18359 -6.26936 0.23922 1 341 -6.18999 0.17824 -6.20227 0.18837 1 342 -6.11937 0.12064 -6.18379 0.17309 1 343 -6.06455 0.08229 -6.08729 0.09718 No gap Forces in eV/Ang: 0 O 0.00032 0.05897 -0.35887 1 O 0.00044 -0.02696 0.42941 2 O -0.47516 -0.00338 -0.66942 3 O 0.47521 -0.00328 -0.66925 4 O -0.00038 -0.01902 0.00353 5 O 0.00040 0.08169 0.10949 6 O -0.02344 0.00612 -0.07520 7 O 0.02298 0.00553 -0.07751 8 O 0.02721 0.02563 0.02719 9 O -0.00383 -0.02027 0.01821 10 O -0.00351 -0.00574 0.00358 11 O -0.00013 -0.00541 0.00669 12 O -0.01377 0.01309 0.01838 13 O 0.00535 0.00922 -0.00722 14 O -0.00022 -0.02713 -0.38670 15 O 0.00109 0.00807 0.40696 16 O -0.47370 0.00136 -0.67007 17 O 0.47397 0.00113 -0.66989 18 O 0.00673 -0.01390 0.02888 19 O 0.00008 -0.03411 0.52057 20 O -0.02905 -0.00866 -0.06791 21 O 0.02846 -0.00802 -0.07136 22 O 0.00244 0.02009 0.01095 23 O -0.00346 0.00243 -0.01002 24 O -0.00185 0.00401 0.00320 25 O -0.00101 -0.00048 0.00061 26 O 0.00591 -0.01626 0.01937 27 O 0.00592 -0.00964 0.02976 28 O 0.00006 -0.03418 -0.35564 29 O 0.00063 0.02952 0.44194 30 O -0.46396 0.00137 -0.66806 31 O 0.46381 0.00138 -0.66803 32 O 0.00071 -0.01425 0.00118 33 O 0.00034 -0.03706 0.24331 34 O -0.05855 0.00976 -0.01590 35 O 0.05800 0.00982 -0.01758 36 O -0.01318 -0.01105 0.00786 37 O -0.00087 -0.00974 0.01056 38 O -0.00570 -0.00411 0.02350 39 O 0.00495 0.00555 0.01956 40 O 0.00299 -0.01243 0.02698 41 O 0.01414 -0.00588 -0.00395 42 O -0.00697 -0.00861 -0.01061 43 O 0.00012 0.00755 1.48826 44 O 0.00016 0.00279 1.48017 45 O 0.00007 -0.01066 1.49625 46 Ru 0.00014 0.00557 1.65025 47 Ru -0.00046 -0.00622 -2.43438 48 Ru -0.00112 0.03964 0.45366 49 Ru -0.00007 0.11927 -0.28580 50 Ru 0.00500 0.02782 -0.00554 51 Ru 0.00157 -0.01815 0.01651 52 Ru -0.00193 0.01068 -0.01455 53 Ru 0.00287 -0.02282 -0.00836 54 Ru 0.00012 -0.00042 1.67429 55 Ru -0.00079 0.00092 -2.43450 56 Ru -0.00375 0.01159 0.43016 57 Ru -0.00006 -0.04257 -0.31178 58 Ru 0.00224 0.00931 -0.01516 59 Ru -0.00020 -0.00394 0.02642 60 Ru -0.00096 0.00009 0.01398 61 Ru 0.00005 -0.00715 1.64395 62 Ru -0.00032 0.00127 -2.40627 63 Ru -0.00197 -0.06282 0.44114 64 Ru -0.00084 -0.07715 -0.45832 65 Ru 0.00150 -0.00402 0.01033 66 Ru -0.00159 -0.00693 0.00901 67 Ru 0.00144 0.00433 -0.01098 68 O -0.01591 0.02347 -0.01868 69 O -0.01374 -0.03360 -0.00362 70 O -0.01718 -0.03879 -0.02548 71 O -0.00734 0.01097 -0.02196 72 Ni 0.00683 0.00870 0.01839 73 Ni 0.00238 -0.01603 0.00287 Writing to Ni-AC3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 7.341 7.340 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 372.854 372.854 0.9% | Hamiltonian: 15.051 0.010 0.0% | Atomic: 0.013 0.013 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.014 0.014 0.0% | Communicate: 7.128 7.128 0.0% | Hartree integrate/restrict: 0.163 0.163 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.897 1.371 0.0% | Communicate bwd 0: 0.498 0.498 0.0% | Communicate bwd 1: 0.519 0.519 0.0% | Communicate fwd 0: 0.433 0.433 0.0% | Communicate fwd 1: 0.538 0.538 0.0% | fft: 0.247 0.247 0.0% | fft2: 0.292 0.292 0.0% | XC 3D grid: 3.812 3.812 0.0% | vbar: 0.014 0.014 0.0% | LCAO initialization: 52.245 4.111 0.0% | LCAO eigensolver: 24.158 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.001 0.001 0.0% | Distribute overlap matrix: 7.170 7.170 0.0% | Orbital Layouts: 16.888 16.888 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.076 0.076 0.0% | LCAO to grid: 20.547 20.547 0.0% | Set positions (LCAO WFS): 3.429 2.756 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: 0.346 0.346 0.0% | mktci: 0.321 0.321 0.0% | Redistribute: 0.032 0.032 0.0% | SCF-cycle: 40350.223 41.004 0.1% | Davidson: 39652.278 6988.705 16.6% |------| Apply hamiltonian: 971.470 971.470 2.3% || Subspace diag: 5646.445 0.446 0.0% | calc_h_matrix: 2295.872 1507.660 3.6% || Apply hamiltonian: 788.212 788.212 1.9% || diagonalize: 350.936 350.936 0.8% | rotate_psi: 2999.192 2999.192 7.1% |--| calc. matrices: 16169.255 11050.006 26.3% |----------| Apply hamiltonian: 5119.249 5119.249 12.2% |----| diagonalize: 3895.730 3895.730 9.3% |---| rotate_psi: 5980.672 5980.672 14.2% |-----| Density: 90.388 0.023 0.0% | Atomic density matrices: 11.646 11.646 0.0% | Mix: 4.603 4.603 0.0% | Multipole moments: 0.737 0.737 0.0% | Pseudo density: 73.380 73.362 0.2% | Symmetrize density: 0.018 0.018 0.0% | Hamiltonian: 420.811 0.283 0.0% | Atomic: 0.402 0.397 0.0% | XC Correction: 0.006 0.006 0.0% | Calculate atomic Hamiltonians: 0.393 0.393 0.0% | Communicate: 198.849 198.849 0.5% | Hartree integrate/restrict: 4.458 4.458 0.0% | Poisson: 109.079 38.899 0.1% | Communicate bwd 0: 13.177 13.177 0.0% | Communicate bwd 1: 14.565 14.565 0.0% | Communicate fwd 0: 12.151 12.151 0.0% | Communicate fwd 1: 14.970 14.970 0.0% | fft: 7.043 7.043 0.0% | fft2: 8.275 8.275 0.0% | XC 3D grid: 106.974 106.974 0.3% | vbar: 0.373 0.373 0.0% | Orthonormalize: 145.742 0.030 0.0% | calc_s_matrix: 25.694 25.694 0.1% | inverse-cholesky: 66.824 66.824 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 53.190 53.190 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1221.051 1221.051 2.9% || ------------------------------------------------------------------- Total: 42018.798 100.0% Memory usage: 498.33 MiB Date: Fri Jun 10 23:33:05 2022