___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node248.cluster Date: Thu Jun 9 01:47:48 2022 Arch: x86_64 Pid: 18485 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: -2894420.389061 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: 103.70 MiB Calculator: 230.91 MiB Density: 6.62 MiB Arrays: 2.10 MiB Localized functions: 3.94 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: 222.47 MiB Arrays psit_nG: 145.90 MiB Eigensolver: 75.51 MiB Projections: 0.51 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: 73 Number of atomic orbitals: 1329 Number of bands in calculation: 415 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 415 bands from LCAO basis set ORu O O O O Ni 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 3.196055 -0.000871 20.170589 ( 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 0.013106 -0.027640 23.376897 ( 0.0000, 0.0000, 0.0000) 9 O 3.202199 -0.027470 22.742825 ( 0.0000, 0.0000, 0.0000) 10 O 1.234055 1.535804 21.427102 ( 0.0000, 0.0000, 0.0000) 11 O 5.133863 1.547350 21.450207 ( 0.0000, 0.0000, 0.0000) 12 O 0.046425 -0.021445 25.747537 ( 0.0000, 0.0000, 0.0000) 13 O 4.446746 1.602122 24.700610 ( 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 3.189471 3.090834 20.168595 ( 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 0.057364 3.102546 23.366754 ( 0.0000, 0.0000, 0.0000) 23 O 3.169995 3.124976 22.741327 ( 0.0000, 0.0000, 0.0000) 24 O 1.237601 4.647358 21.392212 ( 0.0000, 0.0000, 0.0000) 25 O 5.139548 4.645650 21.422314 ( 0.0000, 0.0000, 0.0000) 26 O 0.056981 3.096858 25.795080 ( 0.0000, 0.0000, 0.0000) 27 O 4.352260 4.685007 24.621410 ( 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 3.193791 6.214094 20.165938 ( 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 0.056928 6.188941 23.364975 ( 0.0000, 0.0000, 0.0000) 37 O 3.158470 6.202800 22.563006 ( 0.0000, 0.0000, 0.0000) 38 O 1.224201 7.769966 21.410790 ( 0.0000, 0.0000, 0.0000) 39 O 5.149432 7.757535 21.426848 ( 0.0000, 0.0000, 0.0000) 40 O 0.160024 6.146563 25.791963 ( 0.0000, 0.0000, 0.0000) 41 O 4.493873 7.750854 24.731426 ( 0.0000, 0.0000, 0.0000) 42 O 2.054834 7.703680 24.711762 ( 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 -0.015733 -0.008450 21.441185 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.175390 1.531211 21.471895 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231797 -0.069161 24.913856 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.060861 1.593064 24.709411 ( 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 -0.008691 3.100622 21.434962 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.180613 4.633284 21.421228 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.256450 3.172212 24.790853 ( 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 -0.007840 6.199137 21.432711 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184400 7.793425 21.441888 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.053826 7.676300 24.732195 ( 0.0000, 0.0000, 0.0000) 68 O 2.637484 3.454692 26.332654 ( 0.0000, 0.0000, 0.0000) 69 O 3.217651 0.031015 26.605756 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.270628 6.192667 24.442068 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.015181 4.643018 24.593380 ( 0.0000, 0.0000, 2.8000) 72 O 2.009022 1.489296 24.630238 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:49:51 +0.44 +inf -637.255893 2 1 +0.4352 iter: 2 01:50:52 +0.05 -1.11 -882.795118 36 1 +0.1535 iter: 3 01:51:53 -0.23 -0.95 -667.662789 36 1 +1.4029 iter: 4 01:52:53 -0.68 -1.07 -560.379798 38 1 +3.6214 iter: 5 01:53:54 -0.72 -1.27 -549.393728 30 1 +3.9279 iter: 6 01:54:54 -0.87 -1.28 -520.893245 35 1 +2.2504 iter: 7 01:55:55 -1.47 -1.45 -540.314290 3 1 +5.8806 iter: 8 01:56:56 -1.46 -1.35 -517.901996 3 1 +2.4035 iter: 9 01:57:57 -1.93 -1.53 -516.693853 3 1 +2.4370 iter: 10 01:58:56 -2.09 -1.56 -519.429627 3 1 +2.6881 iter: 11 01:59:57 -1.99 -1.52 -518.224929 36 1 +2.0008 iter: 12 02:00:57 -2.19 -1.57 -518.021002 35 1 +2.1955 iter: 13 02:01:58 -2.01 -1.61 -518.415070 3 1 +2.7273 iter: 14 02:02:57 -1.93 -1.69 -524.892919 3 1 +2.0422 iter: 15 02:03:54 -2.20 -1.53 -516.395912 3 1 +2.1724 iter: 16 02:04:52 -2.39 -1.92 -518.527801 3 1 +2.3051 iter: 17 02:05:49 -2.06 -1.79 -518.468289 37 1 +1.7473 iter: 18 02:06:45 -2.28 -1.80 -516.182080 34 1 +2.0060 iter: 19 02:07:43 -2.49 -2.16 -517.465979 3 1 +1.6831 iter: 20 02:08:41 -3.21 -2.00 -516.223254 3 1 +1.6078 iter: 21 02:09:38 -3.55 -2.21 -515.921740 3 1 +1.7179 iter: 22 02:10:35 -3.67 -2.32 -515.759300 2 1 +1.7847 iter: 23 02:11:31 -3.50 -2.39 -516.436463 3 1 +1.6307 iter: 24 02:12:29 -3.63 -2.15 -516.064487 3 1 +1.6341 iter: 25 02:13:27 -3.67 -2.25 -516.077357 3 1 +1.6148 iter: 26 02:14:25 -3.61 -2.24 -515.686335 3 1 +1.7225 iter: 27 02:15:22 -3.77 -2.48 -515.790669 3 1 +1.7044 iter: 28 02:16:18 -3.67 -2.48 -515.779576 3 1 +1.6171 iter: 29 02:17:16 -3.38 -2.70 -515.762120 3 1 +1.5451 iter: 30 02:18:13 -4.17 -2.76 -515.767795 2 1 +1.5378 iter: 31 02:19:11 -4.53 -2.75 -515.745102 2 1 +1.5214 iter: 32 02:20:08 -4.53 -3.12 -515.750776 3 1 +1.5279 iter: 33 02:21:03 -4.81 -3.27 -515.749698 3 1 +1.5124 iter: 34 02:22:01 -5.02 -3.05 -515.749149 2 1 +1.5100 iter: 35 02:22:59 -5.06 -3.26 -515.758992 2 1 +1.5007 iter: 36 02:23:57 -5.51 -3.33 -515.753034 2 1 +1.5024 iter: 37 02:24:54 -5.29 -3.40 -515.758056 2 1 +1.4744 iter: 38 02:25:50 -5.19 -3.49 -515.766772 3 1 +1.4582 iter: 39 02:26:48 -5.40 -3.70 -515.770376 2 1 +1.4536 iter: 40 02:27:46 -5.65 -3.56 -515.769589 2 1 +1.4497 iter: 41 02:28:44 -5.71 -3.86 -515.769433 2 1 +1.4511 iter: 42 02:29:40 -5.90 -3.98 -515.771074 2 1 +1.4502 iter: 43 02:30:36 -6.08 -4.12 -515.772499 2 1 +1.4546 iter: 44 02:31:34 -6.02 -4.08 -515.772401 2 1 +1.4531 iter: 45 02:32:32 -6.07 -3.95 -515.773227 2 1 +1.4587 iter: 46 02:33:30 -5.65 -3.95 -515.776119 2 1 +1.4607 iter: 47 02:34:26 -5.74 -3.89 -515.777704 2 1 +1.4813 iter: 48 02:35:22 -5.86 -4.33 -515.777981 2 1 +1.4925 iter: 49 02:36:20 -6.08 -4.14 -515.778649 2 1 +1.5050 iter: 50 02:37:17 -6.11 -4.18 -515.780357 2 1 +1.5160 iter: 51 02:38:15 -6.30 -4.45 -515.779704 2 1 +1.5255 iter: 52 02:39:10 -6.12 -4.11 -515.781531 2 1 +1.5383 iter: 53 02:40:07 -5.83 -4.11 -515.784086 2 1 +1.5560 iter: 54 02:41:05 -5.48 -4.26 -515.788332 2 1 +1.5879 iter: 55 02:42:03 -5.35 -4.59 -515.790670 2 1 +1.6231 iter: 56 02:43:00 -5.53 -4.44 -515.790656 2 1 +1.6462 iter: 57 02:43:56 -5.67 -4.38 -515.792378 2 1 +1.6648 iter: 58 02:44:52 -5.84 -4.46 -515.793703 2 1 +1.6849 iter: 59 02:45:50 -5.92 -4.35 -515.794979 2 1 +1.7028 iter: 60 02:46:49 -6.12 -4.40 -515.795404 2 1 +1.7138 iter: 61 02:47:46 -5.33 -4.40 -515.787720 2 1 +1.6906 iter: 62 02:48:42 -5.46 -4.34 -515.793638 2 1 +1.6849 iter: 63 02:49:38 -5.51 -4.43 -515.797441 2 1 +1.7085 iter: 64 02:50:36 -5.71 -4.39 -515.798252 2 1 +1.7280 iter: 65 02:51:34 -5.76 -4.31 -515.798496 2 1 +1.7483 iter: 66 02:52:32 -5.65 -3.98 -515.802407 2 1 +1.7745 iter: 67 02:53:27 -5.27 -4.22 -515.795057 2 1 +1.7701 iter: 68 02:54:24 -5.55 -4.16 -515.794201 2 1 +1.7501 iter: 69 02:55:23 -5.83 -4.28 -515.796297 2 1 +1.7499 iter: 70 02:56:20 -5.60 -4.04 -515.801886 2 1 +1.7837 iter: 71 02:57:18 -5.42 -4.35 -515.806478 2 1 +1.8405 iter: 72 02:58:13 -5.50 -4.39 -515.807147 2 1 +1.8711 iter: 73 02:59:11 -5.20 -4.31 -515.814059 2 1 +1.9369 iter: 74 03:00:09 -5.03 -4.08 -515.819498 2 1 +1.9970 iter: 75 03:01:07 -5.14 -4.07 -515.815850 2 1 +1.9895 iter: 76 03:02:04 -5.83 -3.96 -515.813455 2 1 +1.9828 iter: 77 03:03:00 -6.09 -4.08 -515.812411 2 1 +1.9712 iter: 78 03:03:57 -6.30 -4.18 -515.814156 2 1 +1.9890 iter: 79 03:04:56 -4.54 -4.10 -515.831783 2 1 +2.1284 iter: 80 03:05:53 -4.75 -3.85 -515.832425 2 1 +2.2047 iter: 81 03:06:51 -5.10 -3.70 -515.828126 2 1 +2.1601 iter: 82 03:07:47 -5.78 -3.64 -515.826828 2 1 +2.1424 iter: 83 03:08:45 -4.95 -3.65 -515.813073 2 1 +2.0539 iter: 84 03:09:43 -5.07 -3.86 -515.820558 2 1 +2.0718 iter: 85 03:10:41 -5.09 -3.91 -515.809855 2 1 +2.0419 iter: 86 03:11:39 -5.28 -4.08 -515.815099 2 1 +2.0113 iter: 87 03:12:35 -5.43 -4.15 -515.819871 2 1 +2.0379 iter: 88 03:13:33 -5.83 -4.09 -515.817702 2 1 +2.0385 iter: 89 03:14:31 -5.90 -4.14 -515.820566 2 1 +2.0554 iter: 90 03:15:29 -5.45 -4.13 -515.826377 2 1 +2.0837 iter: 91 03:16:26 -5.26 -4.16 -515.819471 2 1 +2.0905 iter: 92 03:17:22 -5.48 -4.19 -515.815311 2 1 +2.0579 iter: 93 03:18:20 -5.38 -4.15 -515.809697 2 1 +2.0098 iter: 94 03:19:19 -4.77 -4.14 -515.828808 2 1 +2.1029 iter: 95 03:20:17 -4.84 -3.85 -515.812734 2 1 +2.0485 iter: 96 03:21:14 -5.43 -4.06 -515.811863 2 1 +2.0282 iter: 97 03:22:10 -4.66 -4.00 -515.831841 2 1 +2.1662 iter: 98 03:23:09 -4.81 -4.48 -515.838018 2 1 +2.2449 iter: 99 03:24:07 -5.00 -4.31 -515.839565 2 1 +2.2733 iter: 100 03:25:05 -5.22 -4.18 -515.842496 2 1 +2.3072 iter: 101 03:26:02 -5.41 -4.17 -515.846638 2 1 +2.3431 iter: 102 03:26:58 -5.68 -4.16 -515.846401 2 1 +2.3602 iter: 103 03:27:56 -5.95 -4.08 -515.845725 2 1 +2.3630 iter: 104 03:28:54 -5.32 -4.06 -515.833849 2 1 +2.2796 iter: 105 03:29:52 -5.60 -3.92 -515.836130 2 1 +2.2714 iter: 106 03:30:49 -4.93 -4.01 -515.851552 2 1 +2.3968 iter: 107 03:31:48 -5.00 -4.22 -515.856698 2 1 +2.4570 iter: 108 03:32:44 -5.13 -4.12 -515.860103 2 1 +2.5084 iter: 109 03:33:42 -5.45 -4.08 -515.855930 2 1 +2.4811 iter: 110 03:34:40 -5.64 -3.93 -515.851512 2 1 +2.4303 iter: 111 03:35:38 -6.11 -3.90 -515.852831 2 1 +2.4351 iter: 112 03:36:35 -5.22 -3.96 -515.862178 2 1 +2.5302 iter: 113 03:37:31 -4.91 -3.68 -515.873615 2 1 +2.6524 iter: 114 03:38:30 -4.56 -4.00 -515.884444 2 1 +2.7256 iter: 115 03:39:28 -4.42 -3.95 -515.890819 2 1 +2.8912 iter: 116 03:40:26 -4.68 -3.85 -515.895125 2 1 +2.9179 iter: 117 03:41:23 -4.77 -3.81 -515.884013 2 1 +2.8236 iter: 118 03:42:19 -5.07 -3.81 -515.880894 2 1 +2.7862 iter: 119 03:43:17 -5.16 -3.87 -515.875342 2 1 +2.7623 iter: 120 03:44:15 -5.06 -3.86 -515.869242 2 1 +2.7640 iter: 121 03:45:13 -5.34 -3.91 -515.874308 2 1 +2.7811 iter: 122 03:46:10 -5.52 -3.98 -515.870246 2 1 +2.7333 iter: 123 03:47:06 -4.87 -3.85 -515.874994 2 1 +2.8776 iter: 124 03:48:04 -4.94 -4.06 -515.880295 2 1 +2.9300 iter: 125 03:49:02 -5.35 -4.07 -515.879817 2 1 +2.9152 iter: 126 03:50:01 -5.66 -3.96 -515.878348 2 1 +2.9341 iter: 127 03:50:58 -5.42 -3.91 -515.880951 2 1 +2.9838 iter: 128 03:51:54 -5.11 -4.06 -515.877564 2 1 +3.0324 iter: 129 03:52:52 -5.24 -4.21 -515.877549 2 1 +3.0503 iter: 130 03:53:50 -5.50 -4.24 -515.877341 2 1 +3.0561 iter: 131 03:54:47 -5.92 -4.13 -515.878438 2 1 +3.0587 iter: 132 03:55:44 -6.18 -4.24 -515.879291 2 1 +3.0652 iter: 133 03:56:41 -6.27 -4.28 -515.880990 2 1 +3.0606 iter: 134 03:57:39 -6.10 -4.31 -515.883256 2 1 +3.0629 iter: 135 03:58:37 -5.96 -4.34 -515.885446 2 1 +3.0513 iter: 136 03:59:36 -6.24 -4.30 -515.883349 2 1 +3.0587 iter: 137 04:00:40 -6.76 -4.17 -515.884469 2 1 +3.0587 iter: 138 04:01:35 -6.87 -4.30 -515.884714 2 1 +3.0582 iter: 139 04:02:34 -7.33 -4.32 -515.884569 2 1 +3.0566 iter: 140 04:03:32 -7.07 -4.30 -515.885486 2 1 +3.0570 iter: 141 04:04:30 -6.38 -4.34 -515.887365 2 1 +3.0582 iter: 142 04:05:27 -6.26 -4.39 -515.888303 2 1 +3.0576 iter: 143 04:06:22 -6.52 -4.39 -515.887357 2 1 +3.0600 iter: 144 04:07:21 -7.02 -4.27 -515.886896 2 1 +3.0604 iter: 145 04:08:19 -6.80 -4.29 -515.888605 2 1 +3.0548 iter: 146 04:09:17 -6.71 -4.35 -515.888620 2 1 +3.0570 iter: 147 04:10:14 -5.50 -4.21 -515.895033 2 1 +3.0346 iter: 148 04:11:10 -5.44 -4.46 -515.898650 2 1 +3.0145 iter: 149 04:12:08 -5.06 -4.49 -515.904270 2 1 +2.9833 iter: 150 04:13:06 -5.11 -4.50 -515.906290 2 1 +2.9761 iter: 151 04:14:05 -5.45 -4.39 -515.906447 2 1 +2.9771 iter: 152 04:15:01 -5.90 -4.30 -515.906438 2 1 +2.9774 iter: 153 04:15:57 -6.27 -4.41 -515.907350 2 1 +2.9703 iter: 154 04:16:55 -5.81 -4.34 -515.910039 2 1 +2.9503 iter: 155 04:17:53 -5.47 -4.52 -515.912911 2 1 +2.9249 iter: 156 04:18:51 -5.37 -4.54 -515.914969 2 1 +2.9042 iter: 157 04:19:48 -5.53 -4.55 -515.916003 2 1 +2.8949 iter: 158 04:20:44 -5.62 -4.52 -515.913376 2 1 +2.9211 iter: 159 04:21:42 -6.04 -4.32 -515.912848 2 1 +2.9276 iter: 160 04:22:41 -5.90 -4.30 -515.915303 2 1 +2.9021 iter: 161 04:23:39 -6.25 -4.52 -515.914500 2 1 +2.9073 iter: 162 04:24:36 -6.33 -4.45 -515.915596 2 1 +2.8921 iter: 163 04:25:32 -6.30 -4.56 -515.916238 2 1 +2.8834 iter: 164 04:26:30 -6.02 -4.54 -515.917600 2 1 +2.8622 iter: 165 04:27:29 -6.13 -4.63 -515.917907 2 1 +2.8578 iter: 166 04:28:27 -5.99 -4.55 -515.919128 2 1 +2.8341 iter: 167 04:29:24 -5.63 -4.57 -515.916153 2 1 +2.8613 iter: 168 04:30:20 -6.10 -4.28 -515.917535 2 1 +2.8376 iter: 169 04:31:18 -5.77 -4.69 -515.919392 2 1 +2.7941 iter: 170 04:32:15 -6.00 -4.65 -515.919475 2 1 +2.7788 iter: 171 04:33:14 -6.26 -4.83 -515.919396 2 1 +2.7719 iter: 172 04:34:10 -6.73 -4.85 -515.919538 2 1 +2.7732 iter: 173 04:35:06 -6.32 -4.85 -515.918343 2 1 +2.7943 iter: 174 04:36:04 -6.23 -4.70 -515.919534 2 1 +2.7664 iter: 175 04:37:03 -6.46 -4.86 -515.919829 2 1 +2.7540 iter: 176 04:38:01 -6.56 -4.86 -515.920003 2 1 +2.7424 iter: 177 04:38:57 -6.84 -4.85 -515.920046 2 1 +2.7370 iter: 178 04:39:53 -5.79 -4.84 -515.920308 2 1 +2.6824 iter: 179 04:40:51 -5.86 -4.85 -515.919239 2 1 +2.7227 iter: 180 04:41:49 -6.51 -4.79 -515.919485 2 1 +2.7113 iter: 181 04:42:47 -6.22 -4.90 -515.919528 2 1 +2.6831 iter: 182 04:43:44 -6.59 -4.85 -515.919380 2 1 +2.6853 iter: 183 04:44:40 -6.50 -5.02 -515.919414 2 1 +2.6699 iter: 184 04:45:38 -6.88 -4.96 -515.919324 2 1 +2.6694 iter: 185 04:46:36 -6.78 -4.96 -515.919427 2 1 +2.6584 iter: 186 04:47:34 -6.83 -5.08 -515.919633 2 1 +2.6504 iter: 187 04:48:30 -6.92 -4.79 -515.919349 2 1 +2.6453 iter: 188 04:49:26 -7.09 -4.88 -515.919423 2 1 +2.6406 iter: 189 04:50:24 -7.34 -4.96 -515.919467 2 1 +2.6382 iter: 190 04:51:23 -7.69 -4.96 -515.919486 2 1 +2.6379 Converged after 190 iterations. Dipole moment: (-78.710152, -39.860836, -0.331753) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.656160) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001282) 1 O ( 0.000000, 0.000000, 0.024621) 2 O ( 0.000000, 0.000000, -0.011589) 3 O ( 0.000000, 0.000000, -0.011306) 4 O ( 0.000000, 0.000000, -0.012469) 5 O ( 0.000000, 0.000000, 0.002152) 6 O ( 0.000000, 0.000000, -0.000753) 7 O ( 0.000000, 0.000000, -0.001435) 8 O ( 0.000000, 0.000000, -0.003443) 9 O ( 0.000000, 0.000000, -0.007828) 10 O ( 0.000000, 0.000000, -0.002354) 11 O ( 0.000000, 0.000000, -0.002178) 12 O ( 0.000000, 0.000000, 0.009582) 13 O ( 0.000000, 0.000000, -0.007143) 14 O ( 0.000000, 0.000000, -0.002190) 15 O ( 0.000000, 0.000000, 0.023190) 16 O ( 0.000000, 0.000000, -0.010970) 17 O ( 0.000000, 0.000000, -0.010938) 18 O ( 0.000000, 0.000000, -0.003207) 19 O ( 0.000000, 0.000000, -0.001777) 20 O ( 0.000000, 0.000000, -0.000901) 21 O ( 0.000000, 0.000000, -0.001109) 22 O ( 0.000000, 0.000000, 0.025470) 23 O ( 0.000000, 0.000000, 0.001465) 24 O ( 0.000000, 0.000000, -0.002340) 25 O ( 0.000000, 0.000000, -0.001812) 26 O ( 0.000000, 0.000000, 0.178898) 27 O ( 0.000000, 0.000000, 0.024646) 28 O ( 0.000000, 0.000000, -0.001184) 29 O ( 0.000000, 0.000000, 0.023199) 30 O ( 0.000000, 0.000000, -0.011223) 31 O ( 0.000000, 0.000000, -0.010860) 32 O ( 0.000000, 0.000000, -0.006423) 33 O ( 0.000000, 0.000000, 0.002890) 34 O ( 0.000000, 0.000000, -0.000795) 35 O ( 0.000000, 0.000000, -0.000948) 36 O ( 0.000000, 0.000000, -0.021286) 37 O ( 0.000000, 0.000000, 0.039208) 38 O ( 0.000000, 0.000000, 0.001933) 39 O ( 0.000000, 0.000000, 0.001938) 40 O ( 0.000000, 0.000000, -0.159952) 41 O ( 0.000000, 0.000000, 0.060360) 42 O ( 0.000000, 0.000000, 0.021975) 43 O ( 0.000000, 0.000000, 0.137567) 44 O ( 0.000000, 0.000000, 0.137515) 45 O ( 0.000000, 0.000000, 0.134730) 46 Ru ( 0.000000, 0.000000, -0.171357) 47 Ru ( 0.000000, 0.000000, 0.573644) 48 Ru ( 0.000000, 0.000000, -0.066959) 49 Ru ( 0.000000, 0.000000, 0.061174) 50 Ru ( 0.000000, 0.000000, 0.024534) 51 Ru ( 0.000000, 0.000000, 0.030906) 52 Ru ( 0.000000, 0.000000, 0.010238) 53 Ru ( 0.000000, 0.000000, 0.786312) 54 Ru ( 0.000000, 0.000000, -0.174999) 55 Ru ( 0.000000, 0.000000, 0.549456) 56 Ru ( 0.000000, 0.000000, -0.090221) 57 Ru ( 0.000000, 0.000000, 0.045748) 58 Ru ( 0.000000, 0.000000, -0.161048) 59 Ru ( 0.000000, 0.000000, -0.020140) 60 Ru ( 0.000000, 0.000000, -0.187408) 61 Ru ( 0.000000, 0.000000, -0.153523) 62 Ru ( 0.000000, 0.000000, 0.543384) 63 Ru ( 0.000000, 0.000000, -0.057717) 64 Ru ( 0.000000, 0.000000, 0.011247) 65 Ru ( 0.000000, 0.000000, 0.062863) 66 Ru ( 0.000000, 0.000000, -0.148830) 67 Ru ( 0.000000, 0.000000, -0.734878) 68 O ( 0.000000, 0.000000, -0.027488) 69 O ( 0.000000, 0.000000, -0.016718) 70 Ni ( 0.000000, 0.000000, 0.913809) 71 Ni ( 0.000000, 0.000000, 0.265284) 72 O ( 0.000000, 0.000000, 0.016549) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.851903 Potential: -544.417363 External: +0.000000 XC: -382.036787 Entropy (-ST): -1.617652 Local: +23.491586 -------------------------- Free energy: -516.728312 Extrapolated: -515.919486 Dipole-layer corrected work functions: 5.650136, 6.656648 eV Spin contamination: 2.701591 electrons Fermi level: -6.15339 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.30039 0.27102 -6.13592 0.15215 0 338 -6.24583 0.23865 -6.11047 0.13144 0 339 -6.22602 0.22467 -6.07780 0.10651 0 340 -6.17054 0.18092 -6.03897 0.08051 1 337 -6.30278 0.27222 -6.15750 0.17009 1 338 -6.26140 0.24884 -6.10425 0.12652 1 339 -6.21143 0.21372 -6.07559 0.10492 1 340 -6.16273 0.17445 -6.02014 0.06958 No gap Forces in eV/Ang: 0 O -0.00196 -0.01685 -0.32597 1 O -0.00314 -0.02357 0.45482 2 O -0.46864 0.00036 -0.66789 3 O 0.47267 0.00110 -0.66868 4 O 0.02510 0.01666 -0.06335 5 O -0.07343 0.03053 0.44319 6 O -0.00635 0.00187 -0.05332 7 O 0.00685 -0.01001 -0.07450 8 O 0.00092 -0.05355 -0.07681 9 O 0.01278 0.01035 0.00681 10 O 0.00718 0.00123 -0.00995 11 O 0.00586 -0.00714 0.00319 12 O -0.00862 0.00385 0.13881 13 O -0.07804 -0.01069 -0.04612 14 O -0.00384 0.02155 -0.34415 15 O 0.00368 0.01983 0.43613 16 O -0.46551 -0.00497 -0.66954 17 O 0.46747 -0.00624 -0.66893 18 O 0.01629 -0.02942 0.00334 19 O -0.06003 -0.17703 0.49691 20 O -0.05871 -0.01727 -0.02151 21 O 0.04774 -0.00801 -0.04980 22 O -0.01477 0.03620 0.06967 23 O 0.02129 -0.01086 -0.01739 24 O 0.00879 -0.01360 -0.00399 25 O 0.00480 0.00315 -0.00007 26 O 0.02491 0.02948 0.04492 27 O 0.03758 -0.13358 -0.01765 28 O -0.00254 -0.01546 -0.34222 29 O -0.00983 0.01110 0.40581 30 O -0.46782 0.00419 -0.66661 31 O 0.47164 0.00432 -0.66518 32 O 0.00871 -0.01253 -0.00849 33 O -0.05125 0.05326 0.43535 34 O -0.04585 -0.00916 -0.03593 35 O 0.03828 -0.00440 -0.04106 36 O 0.03372 -0.03029 0.07421 37 O 0.03562 0.01531 -0.06929 38 O 0.01989 0.01132 -0.00821 39 O 0.00138 -0.00285 -0.00600 40 O -0.02031 0.01321 0.03669 41 O -0.13261 -0.07336 0.01561 42 O -0.02390 0.07439 0.03350 43 O 0.00034 0.01122 1.51232 44 O 0.00187 -0.00590 1.49963 45 O -0.00090 0.00002 1.51757 46 Ru -0.00378 -0.00548 1.63621 47 Ru -0.00773 0.00859 -2.46102 48 Ru 0.01548 0.05965 0.29036 49 Ru 0.02413 -0.00540 -0.29202 50 Ru 0.01187 -0.00074 -0.04581 51 Ru -0.02758 -0.02816 0.01796 52 Ru -0.03599 -0.00978 0.05894 53 Ru -0.02417 -0.08956 -0.01677 54 Ru -0.00139 0.00500 1.64792 55 Ru -0.00171 0.00577 -2.43955 56 Ru -0.00687 -0.09228 0.31139 57 Ru 0.01735 0.01611 -0.37167 58 Ru -0.01197 0.00127 -0.06578 59 Ru -0.02905 0.02328 -0.06737 60 Ru 0.03226 -0.19404 0.06769 61 Ru -0.00249 0.00027 1.64685 62 Ru -0.00022 -0.01745 -2.44297 63 Ru 0.02777 -0.01138 0.29825 64 Ru 0.03656 0.00769 -0.29367 65 Ru -0.00776 -0.01860 -0.05597 66 Ru -0.00145 0.01548 -0.04902 67 Ru 0.10239 0.16183 -0.08324 68 O -0.01871 -0.00098 0.01903 69 O 0.00569 0.00712 -0.05757 70 Ni 0.02603 0.18750 0.10004 71 Ni -0.04024 -0.01524 -0.04162 72 O 0.06298 0.01357 -0.03145 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ni 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 3.196414 -0.000633 20.169684 ( 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 0.013119 -0.028405 23.375799 ( 0.0000, 0.0000, 0.0000) 9 O 3.202382 -0.027322 22.742922 ( 0.0000, 0.0000, 0.0000) 10 O 1.234158 1.535822 21.426960 ( 0.0000, 0.0000, 0.0000) 11 O 5.133947 1.547248 21.450253 ( 0.0000, 0.0000, 0.0000) 12 O 0.046302 -0.021390 25.749520 ( 0.0000, 0.0000, 0.0000) 13 O 4.445631 1.601969 24.699951 ( 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 3.189703 3.090414 20.168643 ( 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 0.057153 3.103063 23.367749 ( 0.0000, 0.0000, 0.0000) 23 O 3.170299 3.124821 22.741078 ( 0.0000, 0.0000, 0.0000) 24 O 1.237726 4.647164 21.392155 ( 0.0000, 0.0000, 0.0000) 25 O 5.139617 4.645695 21.422313 ( 0.0000, 0.0000, 0.0000) 26 O 0.057337 3.097279 25.795721 ( 0.0000, 0.0000, 0.0000) 27 O 4.352797 4.683098 24.621158 ( 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 3.193915 6.213915 20.165817 ( 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 0.057410 6.188509 23.366035 ( 0.0000, 0.0000, 0.0000) 37 O 3.158979 6.203019 22.562016 ( 0.0000, 0.0000, 0.0000) 38 O 1.224485 7.770127 21.410672 ( 0.0000, 0.0000, 0.0000) 39 O 5.149452 7.757494 21.426763 ( 0.0000, 0.0000, 0.0000) 40 O 0.159734 6.146752 25.792487 ( 0.0000, 0.0000, 0.0000) 41 O 4.491978 7.749806 24.731649 ( 0.0000, 0.0000, 0.0000) 42 O 2.054493 7.704743 24.712240 ( 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 -0.015563 -0.008461 21.440530 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.174996 1.530809 21.472151 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231283 -0.069300 24.914699 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.060516 1.591784 24.709171 ( 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 -0.008861 3.100640 21.434022 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.180198 4.633616 21.420265 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.256911 3.169440 24.791820 ( 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 -0.007951 6.198872 21.431911 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184379 7.793646 21.441188 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.055288 7.678612 24.731006 ( 0.0000, 0.0000, 0.0000) 68 O 2.637217 3.454678 26.332926 ( 0.0000, 0.0000, 0.0000) 69 O 3.217732 0.031117 26.604934 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.271000 6.195345 24.443497 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.015756 4.642800 24.592786 ( 0.0000, 0.0000, 2.8000) 72 O 2.009921 1.489490 24.629789 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:53:37 -3.55 +inf -515.947376 2 1 +2.5775 iter: 2 04:54:34 -3.37 -3.06 -517.111894 3 1 +2.7332 iter: 3 04:55:32 -3.40 -2.02 -515.915660 3 1 +2.6708 iter: 4 04:56:30 -4.05 -3.63 -515.931096 2 1 +2.6069 iter: 5 04:57:27 -4.54 -3.33 -515.925264 3 1 +2.6177 iter: 6 04:58:23 -5.15 -3.90 -515.922809 2 1 +2.6268 iter: 7 04:59:21 -5.72 -3.66 -515.923354 2 1 +2.6353 iter: 8 05:00:19 -6.03 -3.65 -515.923891 2 1 +2.6269 iter: 9 05:01:17 -5.92 -3.90 -515.926172 2 1 +2.6133 iter: 10 05:02:14 -6.35 -3.83 -515.924953 2 1 +2.6138 iter: 11 05:03:13 -6.35 -4.19 -515.925021 2 1 +2.6132 iter: 12 05:04:08 -6.45 -4.32 -515.925703 2 1 +2.6079 iter: 13 05:05:06 -6.54 -4.12 -515.925073 2 1 +2.6057 iter: 14 05:06:04 -6.83 -4.74 -515.925136 2 1 +2.6052 iter: 15 05:07:02 -7.15 -4.72 -515.925206 2 1 +2.6032 iter: 16 05:08:00 -7.54 -4.79 -515.925275 2 1 +2.6029 Converged after 16 iterations. Dipole moment: (-78.753800, -39.827350, -0.331925) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.615634) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001392) 1 O ( 0.000000, 0.000000, 0.024770) 2 O ( 0.000000, 0.000000, -0.011734) 3 O ( 0.000000, 0.000000, -0.011453) 4 O ( 0.000000, 0.000000, -0.012647) 5 O ( 0.000000, 0.000000, 0.002088) 6 O ( 0.000000, 0.000000, -0.000703) 7 O ( 0.000000, 0.000000, -0.001407) 8 O ( 0.000000, 0.000000, -0.003333) 9 O ( 0.000000, 0.000000, -0.007849) 10 O ( 0.000000, 0.000000, -0.002392) 11 O ( 0.000000, 0.000000, -0.002135) 12 O ( 0.000000, 0.000000, 0.009246) 13 O ( 0.000000, 0.000000, -0.006923) 14 O ( 0.000000, 0.000000, -0.002213) 15 O ( 0.000000, 0.000000, 0.023322) 16 O ( 0.000000, 0.000000, -0.011148) 17 O ( 0.000000, 0.000000, -0.011114) 18 O ( 0.000000, 0.000000, -0.003202) 19 O ( 0.000000, 0.000000, -0.001722) 20 O ( 0.000000, 0.000000, -0.000887) 21 O ( 0.000000, 0.000000, -0.001087) 22 O ( 0.000000, 0.000000, 0.025132) 23 O ( 0.000000, 0.000000, 0.001575) 24 O ( 0.000000, 0.000000, -0.002203) 25 O ( 0.000000, 0.000000, -0.001675) 26 O ( 0.000000, 0.000000, 0.181475) 27 O ( 0.000000, 0.000000, 0.021122) 28 O ( 0.000000, 0.000000, -0.001265) 29 O ( 0.000000, 0.000000, 0.023344) 30 O ( 0.000000, 0.000000, -0.011394) 31 O ( 0.000000, 0.000000, -0.011034) 32 O ( 0.000000, 0.000000, -0.006543) 33 O ( 0.000000, 0.000000, 0.002947) 34 O ( 0.000000, 0.000000, -0.000770) 35 O ( 0.000000, 0.000000, -0.000920) 36 O ( 0.000000, 0.000000, -0.022382) 37 O ( 0.000000, 0.000000, 0.039234) 38 O ( 0.000000, 0.000000, 0.001899) 39 O ( 0.000000, 0.000000, 0.001977) 40 O ( 0.000000, 0.000000, -0.162954) 41 O ( 0.000000, 0.000000, 0.060965) 42 O ( 0.000000, 0.000000, 0.022155) 43 O ( 0.000000, 0.000000, 0.138181) 44 O ( 0.000000, 0.000000, 0.138175) 45 O ( 0.000000, 0.000000, 0.135478) 46 Ru ( 0.000000, 0.000000, -0.175463) 47 Ru ( 0.000000, 0.000000, 0.580148) 48 Ru ( 0.000000, 0.000000, -0.066253) 49 Ru ( 0.000000, 0.000000, 0.062000) 50 Ru ( 0.000000, 0.000000, 0.023212) 51 Ru ( 0.000000, 0.000000, 0.030339) 52 Ru ( 0.000000, 0.000000, 0.008698) 53 Ru ( 0.000000, 0.000000, 0.801795) 54 Ru ( 0.000000, 0.000000, -0.178827) 55 Ru ( 0.000000, 0.000000, 0.557241) 56 Ru ( 0.000000, 0.000000, -0.091432) 57 Ru ( 0.000000, 0.000000, 0.045212) 58 Ru ( 0.000000, 0.000000, -0.157857) 59 Ru ( 0.000000, 0.000000, -0.021416) 60 Ru ( 0.000000, 0.000000, -0.189562) 61 Ru ( 0.000000, 0.000000, -0.157713) 62 Ru ( 0.000000, 0.000000, 0.550227) 63 Ru ( 0.000000, 0.000000, -0.057796) 64 Ru ( 0.000000, 0.000000, 0.010691) 65 Ru ( 0.000000, 0.000000, 0.071192) 66 Ru ( 0.000000, 0.000000, -0.153299) 67 Ru ( 0.000000, 0.000000, -0.748520) 68 O ( 0.000000, 0.000000, -0.027446) 69 O ( 0.000000, 0.000000, -0.017807) 70 Ni ( 0.000000, 0.000000, 0.915858) 71 Ni ( 0.000000, 0.000000, 0.217414) 72 O ( 0.000000, 0.000000, 0.016873) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.893607 Potential: -544.440246 External: +0.000000 XC: -382.059035 Entropy (-ST): -1.615302 Local: +23.488050 -------------------------- Free energy: -516.732926 Extrapolated: -515.925275 Dipole-layer corrected work functions: 5.650066, 6.657100 eV Spin contamination: 2.746628 electrons Fermi level: -6.15358 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.29962 0.27053 -6.13699 0.15287 0 338 -6.24584 0.23852 -6.11137 0.13200 0 339 -6.22650 0.22487 -6.07919 0.10738 0 340 -6.17248 0.18237 -6.03930 0.08060 1 337 -6.30348 0.27247 -6.15862 0.17086 1 338 -6.26148 0.24877 -6.10685 0.12842 1 339 -6.20786 0.21082 -6.07708 0.10585 1 340 -6.16196 0.17365 -6.01970 0.06924 No gap Forces in eV/Ang: 0 O -0.00199 -0.01679 -0.32584 1 O -0.00351 -0.02399 0.45394 2 O -0.46843 0.00036 -0.66805 3 O 0.47253 0.00112 -0.66887 4 O 0.02467 0.01464 -0.05670 5 O -0.07260 0.03035 0.44046 6 O -0.00583 0.00270 -0.05560 7 O 0.00635 -0.00948 -0.07578 8 O 0.00053 -0.04262 -0.04442 9 O 0.00951 0.00517 0.00409 10 O 0.00345 0.00190 -0.00972 11 O 0.00455 -0.00635 0.00174 12 O -0.01752 0.00425 0.10984 13 O -0.04480 -0.03490 -0.04008 14 O -0.00380 0.02128 -0.34379 15 O 0.00334 0.02049 0.43526 16 O -0.46627 -0.00497 -0.66961 17 O 0.46820 -0.00621 -0.66903 18 O 0.01378 -0.02606 0.00159 19 O -0.06021 -0.17751 0.49159 20 O -0.05889 -0.01756 -0.02160 21 O 0.04797 -0.00853 -0.04951 22 O -0.01440 0.02851 0.04803 23 O 0.01723 -0.00892 -0.02260 24 O 0.00156 -0.01151 -0.00882 25 O 0.00308 0.00276 -0.00605 26 O 0.02473 0.00588 0.02289 27 O 0.00591 -0.11388 -0.01818 28 O -0.00248 -0.01551 -0.34174 29 O -0.00991 0.01087 0.40484 30 O -0.46829 0.00420 -0.66682 31 O 0.47209 0.00427 -0.66538 32 O 0.00657 -0.00964 -0.01681 33 O -0.05085 0.05265 0.42985 34 O -0.04572 -0.00996 -0.03682 35 O 0.03802 -0.00472 -0.04135 36 O 0.03791 -0.02213 0.05676 37 O 0.02899 0.01647 -0.04472 38 O 0.01624 0.00622 -0.01268 39 O 0.00372 -0.00489 -0.01067 40 O -0.02282 0.02335 -0.00088 41 O -0.09620 -0.05016 0.01670 42 O -0.03298 0.08174 0.03254 43 O 0.00025 0.01056 1.51250 44 O 0.00185 -0.00492 1.49928 45 O -0.00086 -0.00026 1.51756 46 Ru -0.00379 -0.00554 1.63558 47 Ru -0.00759 0.00865 -2.46154 48 Ru 0.01684 0.06057 0.28306 49 Ru 0.02431 -0.00578 -0.29497 50 Ru 0.00654 -0.00230 -0.04763 51 Ru -0.01652 -0.02411 0.01591 52 Ru -0.01883 -0.01205 0.00123 53 Ru -0.01842 -0.03527 -0.00072 54 Ru -0.00142 0.00498 1.64741 55 Ru -0.00170 0.00554 -2.44024 56 Ru -0.00552 -0.09461 0.31222 57 Ru 0.01739 0.01652 -0.37404 58 Ru -0.00927 -0.00031 -0.03200 59 Ru -0.01414 0.00980 -0.03667 60 Ru 0.02097 -0.12971 0.05679 61 Ru -0.00250 0.00037 1.64617 62 Ru -0.00015 -0.01722 -2.44397 63 Ru 0.02796 -0.01047 0.29466 64 Ru 0.03653 0.00818 -0.29613 65 Ru -0.00307 -0.00962 -0.02530 66 Ru 0.00416 0.01953 -0.03988 67 Ru 0.05406 0.08756 -0.04778 68 O -0.01129 -0.00567 0.01536 69 O 0.00251 0.01480 0.00629 70 Ni 0.03763 0.12628 0.07323 71 Ni -0.03368 -0.00540 -0.01477 72 O 0.03632 0.00165 -0.03359 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ni 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 3.197624 0.000095 20.166869 ( 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 0.013148 -0.030555 23.373436 ( 0.0000, 0.0000, 0.0000) 9 O 3.202866 -0.027039 22.743138 ( 0.0000, 0.0000, 0.0000) 10 O 1.234348 1.535911 21.426483 ( 0.0000, 0.0000, 0.0000) 11 O 5.134177 1.546932 21.450346 ( 0.0000, 0.0000, 0.0000) 12 O 0.045496 -0.021184 25.755066 ( 0.0000, 0.0000, 0.0000) 13 O 4.443244 1.600402 24.697954 ( 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 3.190392 3.089118 20.168731 ( 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 0.056446 3.104503 23.370227 ( 0.0000, 0.0000, 0.0000) 23 O 3.171166 3.124373 22.740003 ( 0.0000, 0.0000, 0.0000) 24 O 1.237845 4.646588 21.391751 ( 0.0000, 0.0000, 0.0000) 25 O 5.139777 4.645833 21.422052 ( 0.0000, 0.0000, 0.0000) 26 O 0.058548 3.097705 25.796971 ( 0.0000, 0.0000, 0.0000) 27 O 4.353271 4.677409 24.620272 ( 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 3.194249 6.213426 20.165043 ( 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 0.059241 6.187378 23.368915 ( 0.0000, 0.0000, 0.0000) 37 O 3.160437 6.203818 22.559684 ( 0.0000, 0.0000, 0.0000) 38 O 1.225301 7.770461 21.410078 ( 0.0000, 0.0000, 0.0000) 39 O 5.149620 7.757266 21.426268 ( 0.0000, 0.0000, 0.0000) 40 O 0.158632 6.147835 25.792663 ( 0.0000, 0.0000, 0.0000) 41 O 4.487057 7.747215 24.732460 ( 0.0000, 0.0000, 0.0000) 42 O 2.052931 7.708701 24.713839 ( 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 -0.015212 -0.008564 21.438210 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.174123 1.529605 21.472942 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.230261 -0.069877 24.915096 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059581 1.589741 24.709042 ( 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 -0.009331 3.100634 21.432258 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.179419 4.634175 21.418291 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.258004 3.162715 24.794663 ( 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 -0.008128 6.198348 21.430494 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184550 7.794579 21.439182 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.058217 7.683332 24.728460 ( 0.0000, 0.0000, 0.0000) 68 O 2.636621 3.454428 26.333699 ( 0.0000, 0.0000, 0.0000) 69 O 3.217874 0.031797 26.604869 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.272774 6.201884 24.447238 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.017443 4.642478 24.591906 ( 0.0000, 0.0000, 2.8000) 72 O 2.011855 1.489640 24.628157 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:10:09 -2.82 +inf -515.937301 3 1 +2.5732 iter: 2 05:11:07 -3.52 -3.07 -515.984556 3 1 +2.6285 iter: 3 05:12:05 -3.85 -2.90 -515.995318 3 1 +2.6907 iter: 4 05:13:01 -4.32 -2.63 -515.930773 2 1 +2.6304 iter: 5 05:13:56 -4.87 -3.43 -515.931065 3 1 +2.6167 iter: 6 05:14:54 -5.12 -3.62 -515.930182 2 1 +2.6160 iter: 7 05:15:52 -5.21 -3.59 -515.933374 2 1 +2.6049 iter: 8 05:16:51 -5.52 -3.70 -515.933558 2 1 +2.5912 iter: 9 05:17:47 -5.57 -3.70 -515.931205 2 1 +2.6053 iter: 10 05:18:43 -5.66 -3.87 -515.931033 2 1 +2.6049 iter: 11 05:19:41 -5.92 -3.89 -515.932708 2 1 +2.5950 iter: 12 05:20:39 -6.39 -4.12 -515.932301 2 1 +2.5932 iter: 13 05:21:37 -6.82 -4.37 -515.932188 2 1 +2.5925 iter: 14 05:22:34 -7.14 -4.42 -515.932267 2 1 +2.5929 iter: 15 05:23:29 -7.24 -4.56 -515.932201 2 1 +2.5911 iter: 16 05:24:27 -7.13 -4.58 -515.932475 2 1 +2.5891 iter: 17 05:25:26 -7.11 -4.68 -515.932345 2 1 +2.5887 iter: 18 05:26:24 -7.40 -4.52 -515.932586 2 1 +2.5869 iter: 19 05:27:20 -7.49 -4.78 -515.932737 2 1 +2.5846 Converged after 19 iterations. Dipole moment: (-78.827066, -39.742763, -0.333920) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.593186) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001567) 1 O ( 0.000000, 0.000000, 0.024911) 2 O ( 0.000000, 0.000000, -0.011997) 3 O ( 0.000000, 0.000000, -0.011719) 4 O ( 0.000000, 0.000000, -0.013096) 5 O ( 0.000000, 0.000000, 0.001975) 6 O ( 0.000000, 0.000000, -0.000660) 7 O ( 0.000000, 0.000000, -0.001396) 8 O ( 0.000000, 0.000000, -0.003161) 9 O ( 0.000000, 0.000000, -0.007759) 10 O ( 0.000000, 0.000000, -0.002474) 11 O ( 0.000000, 0.000000, -0.002142) 12 O ( 0.000000, 0.000000, 0.009598) 13 O ( 0.000000, 0.000000, -0.006850) 14 O ( 0.000000, 0.000000, -0.002280) 15 O ( 0.000000, 0.000000, 0.023407) 16 O ( 0.000000, 0.000000, -0.011423) 17 O ( 0.000000, 0.000000, -0.011387) 18 O ( 0.000000, 0.000000, -0.003173) 19 O ( 0.000000, 0.000000, -0.001609) 20 O ( 0.000000, 0.000000, -0.000911) 21 O ( 0.000000, 0.000000, -0.001085) 22 O ( 0.000000, 0.000000, 0.024888) 23 O ( 0.000000, 0.000000, 0.001908) 24 O ( 0.000000, 0.000000, -0.002054) 25 O ( 0.000000, 0.000000, -0.001471) 26 O ( 0.000000, 0.000000, 0.187646) 27 O ( 0.000000, 0.000000, 0.017176) 28 O ( 0.000000, 0.000000, -0.001355) 29 O ( 0.000000, 0.000000, 0.023476) 30 O ( 0.000000, 0.000000, -0.011674) 31 O ( 0.000000, 0.000000, -0.011317) 32 O ( 0.000000, 0.000000, -0.006744) 33 O ( 0.000000, 0.000000, 0.003042) 34 O ( 0.000000, 0.000000, -0.000753) 35 O ( 0.000000, 0.000000, -0.000896) 36 O ( 0.000000, 0.000000, -0.023757) 37 O ( 0.000000, 0.000000, 0.039876) 38 O ( 0.000000, 0.000000, 0.001878) 39 O ( 0.000000, 0.000000, 0.002126) 40 O ( 0.000000, 0.000000, -0.169606) 41 O ( 0.000000, 0.000000, 0.063698) 42 O ( 0.000000, 0.000000, 0.023153) 43 O ( 0.000000, 0.000000, 0.139060) 44 O ( 0.000000, 0.000000, 0.138974) 45 O ( 0.000000, 0.000000, 0.136410) 46 Ru ( 0.000000, 0.000000, -0.179387) 47 Ru ( 0.000000, 0.000000, 0.583774) 48 Ru ( 0.000000, 0.000000, -0.065758) 49 Ru ( 0.000000, 0.000000, 0.062898) 50 Ru ( 0.000000, 0.000000, 0.023138) 51 Ru ( 0.000000, 0.000000, 0.029648) 52 Ru ( 0.000000, 0.000000, 0.006822) 53 Ru ( 0.000000, 0.000000, 0.827122) 54 Ru ( 0.000000, 0.000000, -0.182085) 55 Ru ( 0.000000, 0.000000, 0.561605) 56 Ru ( 0.000000, 0.000000, -0.092999) 57 Ru ( 0.000000, 0.000000, 0.044855) 58 Ru ( 0.000000, 0.000000, -0.155289) 59 Ru ( 0.000000, 0.000000, -0.023476) 60 Ru ( 0.000000, 0.000000, -0.193362) 61 Ru ( 0.000000, 0.000000, -0.161463) 62 Ru ( 0.000000, 0.000000, 0.554507) 63 Ru ( 0.000000, 0.000000, -0.057993) 64 Ru ( 0.000000, 0.000000, 0.009840) 65 Ru ( 0.000000, 0.000000, 0.081669) 66 Ru ( 0.000000, 0.000000, -0.158797) 67 Ru ( 0.000000, 0.000000, -0.769798) 68 O ( 0.000000, 0.000000, -0.027449) 69 O ( 0.000000, 0.000000, -0.019812) 70 Ni ( 0.000000, 0.000000, 0.936950) 71 Ni ( 0.000000, 0.000000, 0.170644) 72 O ( 0.000000, 0.000000, 0.017182) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +387.934447 Potential: -544.453770 External: +0.000000 XC: -382.091545 Entropy (-ST): -1.611875 Local: +23.484068 -------------------------- Free energy: -516.738674 Extrapolated: -515.932737 Dipole-layer corrected work functions: 5.649451, 6.662535 eV Spin contamination: 2.812472 electrons Fermi level: -6.15599 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.30077 0.26988 -6.13975 0.15316 0 338 -6.24892 0.23898 -6.11423 0.13236 0 339 -6.22932 0.22518 -6.08211 0.10775 0 340 -6.17926 0.18597 -6.04210 0.08084 1 337 -6.30703 0.27304 -6.16179 0.17150 1 338 -6.26370 0.24865 -6.11182 0.13045 1 339 -6.20569 0.20725 -6.08064 0.10669 1 340 -6.16390 0.17326 -6.02203 0.06919 No gap Forces in eV/Ang: 0 O -0.00222 -0.01692 -0.32518 1 O -0.00464 -0.02433 0.45137 2 O -0.46775 0.00028 -0.66774 3 O 0.47191 0.00111 -0.66865 4 O 0.02179 0.00943 -0.03353 5 O -0.07159 0.03070 0.43347 6 O -0.00432 0.00438 -0.05838 7 O 0.00515 -0.00838 -0.07636 8 O 0.00378 -0.02537 0.00958 9 O 0.00271 -0.00259 0.00194 10 O -0.00213 0.00191 -0.01285 11 O -0.00059 -0.00482 -0.00342 12 O -0.02740 0.00807 0.03525 13 O 0.01577 -0.04943 -0.02791 14 O -0.00372 0.02125 -0.34277 15 O 0.00246 0.02168 0.43397 16 O -0.46614 -0.00499 -0.66902 17 O 0.46804 -0.00622 -0.66852 18 O 0.00781 -0.01913 0.00375 19 O -0.06102 -0.17933 0.48586 20 O -0.05958 -0.01843 -0.02046 21 O 0.04880 -0.00976 -0.04788 22 O -0.01723 0.01378 0.00540 23 O 0.01184 -0.01760 -0.03254 24 O -0.00919 -0.00599 -0.01634 25 O 0.00278 0.00364 -0.01332 26 O 0.01932 -0.02328 -0.01266 27 O -0.00748 -0.06117 -0.01622 28 O -0.00235 -0.01574 -0.34010 29 O -0.01006 0.00981 0.40296 30 O -0.46788 0.00430 -0.66658 31 O 0.47168 0.00431 -0.66510 32 O 0.00382 -0.00463 -0.01843 33 O -0.05087 0.05199 0.42314 34 O -0.04465 -0.01122 -0.03714 35 O 0.03694 -0.00503 -0.04099 36 O 0.03966 -0.00915 0.01428 37 O 0.01400 0.02388 -0.00832 38 O 0.00940 -0.00111 -0.02105 39 O 0.00649 -0.00817 -0.02004 40 O -0.02511 0.03466 -0.04928 41 O -0.03069 -0.02178 0.00636 42 O -0.03293 0.07331 0.02399 43 O 0.00007 0.01045 1.51437 44 O 0.00183 -0.00436 1.50037 45 O -0.00088 -0.00060 1.51891 46 Ru -0.00383 -0.00565 1.63444 47 Ru -0.00722 0.00871 -2.46079 48 Ru 0.02173 0.06435 0.26707 49 Ru 0.02401 -0.00483 -0.29908 50 Ru -0.00033 -0.00778 -0.03360 51 Ru 0.00616 -0.00662 0.00860 52 Ru -0.00596 -0.00565 0.01603 53 Ru -0.00409 0.04864 0.03090 54 Ru -0.00147 0.00502 1.64647 55 Ru -0.00175 0.00533 -2.43795 56 Ru -0.00181 -0.10149 0.31487 57 Ru 0.01695 0.01789 -0.37609 58 Ru -0.00493 0.00082 0.02082 59 Ru 0.01201 -0.00162 0.01153 60 Ru 0.00591 -0.04705 0.01719 61 Ru -0.00248 0.00050 1.64516 62 Ru 0.00003 -0.01683 -2.44369 63 Ru 0.02880 -0.00881 0.28450 64 Ru 0.03607 0.00670 -0.30098 65 Ru 0.00377 -0.00070 0.02497 66 Ru 0.01345 0.00407 -0.01819 67 Ru -0.02390 -0.03173 0.02703 68 O -0.00725 -0.01549 0.02465 69 O -0.00095 0.02218 0.01374 70 Ni 0.04837 0.01486 0.01453 71 Ni -0.03101 0.00962 0.03404 72 O -0.00477 -0.00459 -0.03601 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ni 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 3.198552 0.000585 20.165036 ( 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 0.013237 -0.031973 23.372561 ( 0.0000, 0.0000, 0.0000) 9 O 3.203128 -0.026959 22.743275 ( 0.0000, 0.0000, 0.0000) 10 O 1.234396 1.535983 21.426030 ( 0.0000, 0.0000, 0.0000) 11 O 5.134262 1.546705 21.450320 ( 0.0000, 0.0000, 0.0000) 12 O 0.044651 -0.020939 25.758112 ( 0.0000, 0.0000, 0.0000) 13 O 4.442482 1.598863 24.696564 ( 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 3.190837 3.088198 20.168849 ( 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 0.055812 3.105389 23.371410 ( 0.0000, 0.0000, 0.0000) 23 O 3.171769 3.123829 22.738931 ( 0.0000, 0.0000, 0.0000) 24 O 1.237733 4.646228 21.391276 ( 0.0000, 0.0000, 0.0000) 25 O 5.139905 4.645963 21.421700 ( 0.0000, 0.0000, 0.0000) 26 O 0.059426 3.097492 25.797298 ( 0.0000, 0.0000, 0.0000) 27 O 4.353429 4.673814 24.619589 ( 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 3.194469 6.213126 20.164390 ( 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 0.060764 6.186708 23.370424 ( 0.0000, 0.0000, 0.0000) 37 O 3.161330 6.204619 22.558488 ( 0.0000, 0.0000, 0.0000) 38 O 1.225833 7.770592 21.409430 ( 0.0000, 0.0000, 0.0000) 39 O 5.149810 7.757017 21.425680 ( 0.0000, 0.0000, 0.0000) 40 O 0.157690 6.148935 25.791876 ( 0.0000, 0.0000, 0.0000) 41 O 4.484325 7.745648 24.732909 ( 0.0000, 0.0000, 0.0000) 42 O 2.051672 7.711747 24.714970 ( 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 -0.015058 -0.008758 21.436605 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.173857 1.528973 21.473441 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229666 -0.070214 24.915799 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059101 1.589704 24.709557 ( 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 -0.009630 3.100654 21.431847 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.179294 4.634416 21.417618 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.258604 3.158823 24.796192 ( 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 -0.008141 6.198090 21.430317 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.184870 7.795020 21.437975 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.059088 7.684860 24.727854 ( 0.0000, 0.0000, 0.0000) 68 O 2.636207 3.454032 26.334523 ( 0.0000, 0.0000, 0.0000) 69 O 3.217923 0.032490 26.604880 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.274422 6.205037 24.449133 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.018773 4.642507 24.592143 ( 0.0000, 0.0000, 2.8000) 72 O 2.012633 1.489652 24.626781 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:29:31 -3.35 +inf -515.979043 3 1 +2.6475 iter: 2 05:30:29 -2.70 -2.69 -522.312249 3 1 +1.8254 iter: 3 05:31:27 -2.68 -1.72 -515.850288 3 1 +2.1757 iter: 4 05:32:24 -3.42 -3.04 -515.914214 3 1 +2.4298 iter: 5 05:33:20 -3.68 -3.41 -515.925846 3 1 +2.5343 iter: 6 05:34:18 -4.10 -3.63 -515.931118 2 1 +2.5685 iter: 7 05:35:16 -4.59 -3.78 -515.933707 2 1 +2.5682 iter: 8 05:36:14 -5.14 -3.80 -515.933837 2 1 +2.5740 iter: 9 05:37:11 -5.52 -4.03 -515.933168 2 1 +2.5762 iter: 10 05:38:07 -5.78 -4.13 -515.933865 2 1 +2.5777 iter: 11 05:39:05 -6.09 -4.30 -515.933869 2 1 +2.5754 iter: 12 05:40:03 -6.34 -4.44 -515.933670 2 1 +2.5771 iter: 13 05:41:01 -6.68 -4.22 -515.934495 2 1 +2.5731 iter: 14 05:41:57 -7.03 -4.38 -515.934162 2 1 +2.5734 iter: 15 05:42:54 -7.51 -4.61 -515.934142 2 1 +2.5730 Converged after 15 iterations. Dipole moment: (-78.830923, -39.698859, -0.333201) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.576120) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001622) 1 O ( 0.000000, 0.000000, 0.025024) 2 O ( 0.000000, 0.000000, -0.011832) 3 O ( 0.000000, 0.000000, -0.011561) 4 O ( 0.000000, 0.000000, -0.013384) 5 O ( 0.000000, 0.000000, 0.001851) 6 O ( 0.000000, 0.000000, -0.000624) 7 O ( 0.000000, 0.000000, -0.001367) 8 O ( 0.000000, 0.000000, -0.002997) 9 O ( 0.000000, 0.000000, -0.007684) 10 O ( 0.000000, 0.000000, -0.002500) 11 O ( 0.000000, 0.000000, -0.002124) 12 O ( 0.000000, 0.000000, 0.009911) 13 O ( 0.000000, 0.000000, -0.006703) 14 O ( 0.000000, 0.000000, -0.002244) 15 O ( 0.000000, 0.000000, 0.023484) 16 O ( 0.000000, 0.000000, -0.011269) 17 O ( 0.000000, 0.000000, -0.011234) 18 O ( 0.000000, 0.000000, -0.003255) 19 O ( 0.000000, 0.000000, -0.001538) 20 O ( 0.000000, 0.000000, -0.000916) 21 O ( 0.000000, 0.000000, -0.001074) 22 O ( 0.000000, 0.000000, 0.024615) 23 O ( 0.000000, 0.000000, 0.002098) 24 O ( 0.000000, 0.000000, -0.001961) 25 O ( 0.000000, 0.000000, -0.001331) 26 O ( 0.000000, 0.000000, 0.188760) 27 O ( 0.000000, 0.000000, 0.014670) 28 O ( 0.000000, 0.000000, -0.001354) 29 O ( 0.000000, 0.000000, 0.023567) 30 O ( 0.000000, 0.000000, -0.011537) 31 O ( 0.000000, 0.000000, -0.011187) 32 O ( 0.000000, 0.000000, -0.006887) 33 O ( 0.000000, 0.000000, 0.003045) 34 O ( 0.000000, 0.000000, -0.000738) 35 O ( 0.000000, 0.000000, -0.000874) 36 O ( 0.000000, 0.000000, -0.024291) 37 O ( 0.000000, 0.000000, 0.040455) 38 O ( 0.000000, 0.000000, 0.001836) 39 O ( 0.000000, 0.000000, 0.002206) 40 O ( 0.000000, 0.000000, -0.170939) 41 O ( 0.000000, 0.000000, 0.065198) 42 O ( 0.000000, 0.000000, 0.023787) 43 O ( 0.000000, 0.000000, 0.137694) 44 O ( 0.000000, 0.000000, 0.137509) 45 O ( 0.000000, 0.000000, 0.135084) 46 Ru ( 0.000000, 0.000000, -0.178457) 47 Ru ( 0.000000, 0.000000, 0.580012) 48 Ru ( 0.000000, 0.000000, -0.064560) 49 Ru ( 0.000000, 0.000000, 0.062861) 50 Ru ( 0.000000, 0.000000, 0.023754) 51 Ru ( 0.000000, 0.000000, 0.028877) 52 Ru ( 0.000000, 0.000000, 0.005704) 53 Ru ( 0.000000, 0.000000, 0.837990) 54 Ru ( 0.000000, 0.000000, -0.180372) 55 Ru ( 0.000000, 0.000000, 0.558010) 56 Ru ( 0.000000, 0.000000, -0.093030) 57 Ru ( 0.000000, 0.000000, 0.044300) 58 Ru ( 0.000000, 0.000000, -0.153504) 59 Ru ( 0.000000, 0.000000, -0.025447) 60 Ru ( 0.000000, 0.000000, -0.195552) 61 Ru ( 0.000000, 0.000000, -0.160512) 62 Ru ( 0.000000, 0.000000, 0.551194) 63 Ru ( 0.000000, 0.000000, -0.057219) 64 Ru ( 0.000000, 0.000000, 0.008859) 65 Ru ( 0.000000, 0.000000, 0.088201) 66 Ru ( 0.000000, 0.000000, -0.162973) 67 Ru ( 0.000000, 0.000000, -0.777965) 68 O ( 0.000000, 0.000000, -0.027306) 69 O ( 0.000000, 0.000000, -0.020768) 70 Ni ( 0.000000, 0.000000, 0.953310) 71 Ni ( 0.000000, 0.000000, 0.142191) 72 O ( 0.000000, 0.000000, 0.017280) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +388.068030 Potential: -544.550053 External: +0.000000 XC: -382.126244 Entropy (-ST): -1.611966 Local: +23.480108 -------------------------- Free energy: -516.740125 Extrapolated: -515.934142 Dipole-layer corrected work functions: 5.649898, 6.660800 eV Spin contamination: 2.833636 electrons Fermi level: -6.15535 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.29988 0.26976 -6.13958 0.15355 0 338 -6.24864 0.23922 -6.11312 0.13199 0 339 -6.22845 0.22501 -6.08171 0.10793 0 340 -6.18044 0.18747 -6.04183 0.08107 1 337 -6.30664 0.27316 -6.16113 0.17148 1 338 -6.26315 0.24871 -6.11258 0.13156 1 339 -6.20266 0.20537 -6.08075 0.10723 1 340 -6.16275 0.17283 -6.02178 0.06940 No gap Forces in eV/Ang: 0 O -0.00209 -0.01696 -0.32461 1 O -0.00539 -0.02441 0.45004 2 O -0.46759 0.00011 -0.66738 3 O 0.47176 0.00098 -0.66836 4 O 0.01382 0.00300 -0.00084 5 O -0.07064 0.03049 0.42134 6 O -0.00337 0.00591 -0.06261 7 O 0.00451 -0.00764 -0.07846 8 O 0.00076 -0.00324 0.03171 9 O 0.00023 -0.01020 -0.00328 10 O -0.00756 0.00088 -0.00829 11 O -0.00047 -0.00522 -0.00299 12 O -0.03811 0.01237 -0.01392 13 O 0.05673 -0.06135 -0.01634 14 O -0.00366 0.02132 -0.34223 15 O 0.00212 0.02202 0.43265 16 O -0.46615 -0.00500 -0.66852 17 O 0.46804 -0.00625 -0.66807 18 O 0.00355 -0.00986 0.00598 19 O -0.06149 -0.18029 0.47916 20 O -0.06052 -0.01946 -0.02057 21 O 0.04996 -0.01104 -0.04717 22 O -0.01105 -0.00334 -0.02903 23 O 0.00588 -0.01121 -0.02648 24 O -0.00745 -0.00175 -0.01276 25 O -0.00085 0.00286 -0.01111 26 O 0.01517 -0.02668 -0.00913 27 O -0.03990 -0.02008 -0.01996 28 O -0.00230 -0.01601 -0.33922 29 O -0.01008 0.00920 0.40077 30 O -0.46775 0.00451 -0.66629 31 O 0.47157 0.00447 -0.66482 32 O 0.00167 -0.00055 -0.01541 33 O -0.05030 0.05172 0.41682 34 O -0.04472 -0.01234 -0.03913 35 O 0.03698 -0.00508 -0.04143 36 O 0.03234 0.00770 -0.01930 37 O 0.00293 0.01689 0.03158 38 O 0.00459 -0.00740 -0.02025 39 O 0.00783 -0.00701 -0.01882 40 O -0.02317 0.02345 -0.04891 41 O 0.04970 0.02644 0.00311 42 O -0.02438 0.04334 0.01131 43 O -0.00003 0.01043 1.51410 44 O 0.00191 -0.00414 1.49970 45 O -0.00092 -0.00075 1.51822 46 Ru -0.00387 -0.00550 1.63643 47 Ru -0.00698 0.00872 -2.46311 48 Ru 0.02390 0.06629 0.24979 49 Ru 0.02403 -0.00284 -0.30393 50 Ru -0.00066 -0.00622 -0.00834 51 Ru 0.01269 -0.00988 -0.00391 52 Ru 0.00616 0.00246 -0.00700 53 Ru 0.00386 0.02860 0.01964 54 Ru -0.00151 0.00477 1.64858 55 Ru -0.00174 0.00512 -2.43968 56 Ru -0.00048 -0.10481 0.31524 57 Ru 0.01671 0.01831 -0.37814 58 Ru -0.00032 -0.00468 0.03995 59 Ru 0.01584 -0.00716 0.02265 60 Ru -0.01924 0.00568 0.00911 61 Ru -0.00248 0.00062 1.64710 62 Ru 0.00021 -0.01642 -2.44649 63 Ru 0.02861 -0.00738 0.27597 64 Ru 0.03640 0.00480 -0.30578 65 Ru 0.01206 0.00691 0.04094 66 Ru 0.01392 0.01015 -0.01378 67 Ru -0.06589 -0.02405 0.03619 68 O 0.00487 -0.02587 0.01558 69 O -0.00096 0.03129 0.03865 70 Ni 0.03382 -0.04629 -0.01867 71 Ni -0.02305 0.01397 0.04406 72 O -0.03572 -0.01352 -0.03093 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ni 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 3.198985 0.000750 20.164588 ( 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 0.013273 -0.032375 23.372797 ( 0.0000, 0.0000, 0.0000) 9 O 3.203197 -0.027089 22.743262 ( 0.0000, 0.0000, 0.0000) 10 O 1.234296 1.536012 21.425792 ( 0.0000, 0.0000, 0.0000) 11 O 5.134275 1.546570 21.450268 ( 0.0000, 0.0000, 0.0000) 12 O 0.043880 -0.020689 25.758642 ( 0.0000, 0.0000, 0.0000) 13 O 4.443132 1.597606 24.695976 ( 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 3.190999 3.087824 20.168975 ( 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 0.055488 3.105557 23.371270 ( 0.0000, 0.0000, 0.0000) 23 O 3.172010 3.123516 22.738276 ( 0.0000, 0.0000, 0.0000) 24 O 1.237603 4.646114 21.390974 ( 0.0000, 0.0000, 0.0000) 25 O 5.139926 4.646040 21.421456 ( 0.0000, 0.0000, 0.0000) 26 O 0.059865 3.097071 25.797266 ( 0.0000, 0.0000, 0.0000) 27 O 4.352925 4.672639 24.619123 ( 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 3.194550 6.213042 20.164019 ( 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 0.061613 6.186656 23.370500 ( 0.0000, 0.0000, 0.0000) 37 O 3.161594 6.205071 22.558652 ( 0.0000, 0.0000, 0.0000) 38 O 1.226034 7.770517 21.408970 ( 0.0000, 0.0000, 0.0000) 39 O 5.149972 7.756853 21.425257 ( 0.0000, 0.0000, 0.0000) 40 O 0.157115 6.149538 25.790999 ( 0.0000, 0.0000, 0.0000) 41 O 4.484394 7.745643 24.733054 ( 0.0000, 0.0000, 0.0000) 42 O 2.051022 7.713111 24.715408 ( 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 -0.015022 -0.008899 21.436111 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.173977 1.528673 21.473500 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229584 -0.070245 24.916020 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059042 1.590054 24.709963 ( 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 -0.009709 3.100592 21.432314 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.179488 4.634390 21.417762 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.258469 3.157879 24.796695 ( 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 -0.007965 6.198118 21.430861 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.185152 7.795258 21.437468 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.058350 7.684959 24.728229 ( 0.0000, 0.0000, 0.0000) 68 O 2.636168 3.453544 26.334975 ( 0.0000, 0.0000, 0.0000) 69 O 3.217926 0.033122 26.605315 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.275312 6.205151 24.449323 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.019458 4.642715 24.592843 ( 0.0000, 0.0000, 2.8000) 72 O 2.012308 1.489474 24.625982 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:45:09 -4.00 +inf -516.088342 3 1 +2.3942 iter: 2 05:46:06 -2.48 -2.56 -531.037816 3 1 +1.4737 iter: 3 05:47:02 -2.49 -1.50 -515.793913 3 1 +2.3296 iter: 4 05:47:59 -3.14 -3.25 -515.941542 3 1 +2.4333 iter: 5 05:48:57 -3.65 -2.95 -515.930380 2 1 +2.5274 iter: 6 05:49:56 -4.04 -3.65 -515.931727 3 1 +2.5538 iter: 7 05:50:54 -4.48 -3.65 -515.934560 3 1 +2.5783 iter: 8 05:51:50 -4.83 -3.58 -515.935475 2 1 +2.5669 iter: 9 05:52:47 -5.37 -4.16 -515.933509 2 1 +2.5709 iter: 10 05:53:46 -5.73 -3.74 -515.934693 2 1 +2.5692 iter: 11 05:54:44 -6.07 -4.20 -515.935236 2 1 +2.5651 iter: 12 05:55:42 -6.52 -4.39 -515.935403 2 1 +2.5614 iter: 13 05:56:38 -6.94 -4.28 -515.935409 2 1 +2.5626 iter: 14 05:57:35 -6.93 -4.41 -515.935129 2 1 +2.5618 iter: 15 05:58:34 -6.89 -4.70 -515.935527 2 1 +2.5592 iter: 16 05:59:32 -7.17 -4.40 -515.935329 2 1 +2.5587 iter: 17 06:00:29 -7.45 -4.78 -515.935261 2 1 +2.5593 Converged after 17 iterations. Dipole moment: (-78.787776, -39.719571, -0.332858) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.562262) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001671) 1 O ( 0.000000, 0.000000, 0.024931) 2 O ( 0.000000, 0.000000, -0.011851) 3 O ( 0.000000, 0.000000, -0.011586) 4 O ( 0.000000, 0.000000, -0.013566) 5 O ( 0.000000, 0.000000, 0.001769) 6 O ( 0.000000, 0.000000, -0.000585) 7 O ( 0.000000, 0.000000, -0.001335) 8 O ( 0.000000, 0.000000, -0.002941) 9 O ( 0.000000, 0.000000, -0.007751) 10 O ( 0.000000, 0.000000, -0.002527) 11 O ( 0.000000, 0.000000, -0.002106) 12 O ( 0.000000, 0.000000, 0.010208) 13 O ( 0.000000, 0.000000, -0.006708) 14 O ( 0.000000, 0.000000, -0.002220) 15 O ( 0.000000, 0.000000, 0.023357) 16 O ( 0.000000, 0.000000, -0.011286) 17 O ( 0.000000, 0.000000, -0.011252) 18 O ( 0.000000, 0.000000, -0.003285) 19 O ( 0.000000, 0.000000, -0.001538) 20 O ( 0.000000, 0.000000, -0.000896) 21 O ( 0.000000, 0.000000, -0.001047) 22 O ( 0.000000, 0.000000, 0.024367) 23 O ( 0.000000, 0.000000, 0.002154) 24 O ( 0.000000, 0.000000, -0.001876) 25 O ( 0.000000, 0.000000, -0.001215) 26 O ( 0.000000, 0.000000, 0.190374) 27 O ( 0.000000, 0.000000, 0.012561) 28 O ( 0.000000, 0.000000, -0.001342) 29 O ( 0.000000, 0.000000, 0.023468) 30 O ( 0.000000, 0.000000, -0.011572) 31 O ( 0.000000, 0.000000, -0.011223) 32 O ( 0.000000, 0.000000, -0.007002) 33 O ( 0.000000, 0.000000, 0.003088) 34 O ( 0.000000, 0.000000, -0.000706) 35 O ( 0.000000, 0.000000, -0.000843) 36 O ( 0.000000, 0.000000, -0.024765) 37 O ( 0.000000, 0.000000, 0.040945) 38 O ( 0.000000, 0.000000, 0.001829) 39 O ( 0.000000, 0.000000, 0.002290) 40 O ( 0.000000, 0.000000, -0.171819) 41 O ( 0.000000, 0.000000, 0.065906) 42 O ( 0.000000, 0.000000, 0.024164) 43 O ( 0.000000, 0.000000, 0.137817) 44 O ( 0.000000, 0.000000, 0.137566) 45 O ( 0.000000, 0.000000, 0.135213) 46 Ru ( 0.000000, 0.000000, -0.178693) 47 Ru ( 0.000000, 0.000000, 0.579868) 48 Ru ( 0.000000, 0.000000, -0.063928) 49 Ru ( 0.000000, 0.000000, 0.062993) 50 Ru ( 0.000000, 0.000000, 0.024206) 51 Ru ( 0.000000, 0.000000, 0.027483) 52 Ru ( 0.000000, 0.000000, 0.004724) 53 Ru ( 0.000000, 0.000000, 0.843779) 54 Ru ( 0.000000, 0.000000, -0.179856) 55 Ru ( 0.000000, 0.000000, 0.557974) 56 Ru ( 0.000000, 0.000000, -0.093343) 57 Ru ( 0.000000, 0.000000, 0.044025) 58 Ru ( 0.000000, 0.000000, -0.151484) 59 Ru ( 0.000000, 0.000000, -0.027166) 60 Ru ( 0.000000, 0.000000, -0.197244) 61 Ru ( 0.000000, 0.000000, -0.160543) 62 Ru ( 0.000000, 0.000000, 0.551485) 63 Ru ( 0.000000, 0.000000, -0.056738) 64 Ru ( 0.000000, 0.000000, 0.008217) 65 Ru ( 0.000000, 0.000000, 0.093229) 66 Ru ( 0.000000, 0.000000, -0.165766) 67 Ru ( 0.000000, 0.000000, -0.779952) 68 O ( 0.000000, 0.000000, -0.027350) 69 O ( 0.000000, 0.000000, -0.021448) 70 Ni ( 0.000000, 0.000000, 0.962963) 71 Ni ( 0.000000, 0.000000, 0.118494) 72 O ( 0.000000, 0.000000, 0.017398) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +388.200640 Potential: -544.651914 External: +0.000000 XC: -382.153464 Entropy (-ST): -1.611672 Local: +23.475313 -------------------------- Free energy: -516.741097 Extrapolated: -515.935261 Dipole-layer corrected work functions: 5.649713, 6.659575 eV Spin contamination: 2.846647 electrons Fermi level: -6.15464 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.29932 0.26983 -6.13888 0.15355 0 338 -6.24787 0.23918 -6.11250 0.13206 0 339 -6.22726 0.22465 -6.08135 0.10819 0 340 -6.17995 0.18764 -6.04140 0.08124 1 337 -6.30612 0.27326 -6.16077 0.17177 1 338 -6.26246 0.24872 -6.11266 0.13219 1 339 -6.20036 0.20411 -6.08042 0.10751 1 340 -6.16234 0.17307 -6.02151 0.06965 No gap Forces in eV/Ang: 0 O -0.00210 -0.01707 -0.32551 1 O -0.00565 -0.02456 0.44907 2 O -0.46818 0.00004 -0.66759 3 O 0.47233 0.00094 -0.66861 4 O 0.01084 0.00095 0.00450 5 O -0.07087 0.03051 0.42127 6 O -0.00285 0.00597 -0.06353 7 O 0.00418 -0.00770 -0.07895 8 O 0.00188 -0.00079 0.02018 9 O 0.00023 -0.00857 -0.00180 10 O -0.00524 -0.00062 -0.00743 11 O 0.00006 -0.00590 -0.00312 12 O -0.03483 0.01054 -0.00429 13 O 0.04087 -0.04088 -0.01695 14 O -0.00357 0.02134 -0.34273 15 O 0.00206 0.02223 0.43234 16 O -0.46681 -0.00491 -0.66870 17 O 0.46868 -0.00616 -0.66827 18 O 0.00264 -0.00729 0.00871 19 O -0.06152 -0.18091 0.48183 20 O -0.06019 -0.01971 -0.02139 21 O 0.04970 -0.01124 -0.04791 22 O -0.01124 -0.00278 -0.01841 23 O 0.00596 -0.01241 -0.01911 24 O -0.00292 -0.00082 -0.00838 25 O 0.00054 0.00361 -0.00642 26 O 0.01091 -0.01946 -0.00181 27 O -0.01921 -0.01625 -0.01906 28 O -0.00222 -0.01604 -0.33961 29 O -0.01000 0.00900 0.39977 30 O -0.46837 0.00447 -0.66649 31 O 0.47218 0.00444 -0.66506 32 O 0.00269 -0.00039 -0.00369 33 O -0.05038 0.05136 0.41889 34 O -0.04408 -0.01219 -0.04000 35 O 0.03648 -0.00483 -0.04217 36 O 0.02464 0.01056 -0.01583 37 O 0.00145 0.01550 0.02419 38 O 0.00525 -0.00602 -0.01576 39 O 0.00664 -0.00492 -0.01527 40 O -0.01779 0.01131 -0.02863 41 O 0.03501 0.01845 0.00445 42 O -0.00712 0.02572 0.00791 43 O -0.00004 0.01039 1.51656 44 O 0.00192 -0.00414 1.50206 45 O -0.00093 -0.00071 1.52070 46 Ru -0.00390 -0.00566 1.63611 47 Ru -0.00692 0.00877 -2.46231 48 Ru 0.02525 0.06725 0.25057 49 Ru 0.02379 -0.00064 -0.30197 50 Ru 0.00199 -0.00609 -0.00055 51 Ru 0.00878 -0.00565 -0.00105 52 Ru -0.00216 -0.00102 0.00349 53 Ru 0.00220 0.02064 0.00797 54 Ru -0.00149 0.00491 1.64824 55 Ru -0.00174 0.00516 -2.43874 56 Ru -0.00020 -0.10602 0.31787 57 Ru 0.01623 0.01888 -0.37477 58 Ru -0.00139 -0.00056 0.02245 59 Ru 0.01067 -0.00030 0.01184 60 Ru -0.01501 -0.01279 0.00466 61 Ru -0.00248 0.00065 1.64671 62 Ru 0.00029 -0.01643 -2.44584 63 Ru 0.02856 -0.00734 0.27552 64 Ru 0.03609 0.00236 -0.30434 65 Ru 0.01004 0.00159 0.02308 66 Ru 0.01074 -0.00075 -0.00552 67 Ru -0.03650 -0.00234 0.01967 68 O 0.00140 -0.02844 0.01840 69 O -0.00058 0.03063 0.02570 70 Ni 0.02058 -0.02746 -0.01384 71 Ni -0.02052 0.00747 0.02847 72 O -0.02218 -0.00837 -0.02716 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ni 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 3.200573 0.001304 20.163075 ( 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 0.013461 -0.033837 23.373221 ( 0.0000, 0.0000, 0.0000) 9 O 3.203475 -0.027550 22.743269 ( 0.0000, 0.0000, 0.0000) 10 O 1.233997 1.536056 21.424890 ( 0.0000, 0.0000, 0.0000) 11 O 5.134358 1.545989 21.450057 ( 0.0000, 0.0000, 0.0000) 12 O 0.040898 -0.019767 25.761218 ( 0.0000, 0.0000, 0.0000) 13 O 4.445043 1.593460 24.693589 ( 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 3.191605 3.086455 20.169612 ( 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 0.054191 3.106236 23.371173 ( 0.0000, 0.0000, 0.0000) 23 O 3.172970 3.122230 22.736004 ( 0.0000, 0.0000, 0.0000) 24 O 1.237301 4.645704 21.389974 ( 0.0000, 0.0000, 0.0000) 25 O 5.140069 4.646381 21.420698 ( 0.0000, 0.0000, 0.0000) 26 O 0.061429 3.095701 25.797504 ( 0.0000, 0.0000, 0.0000) 27 O 4.351765 4.668116 24.617271 ( 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 3.194923 6.212719 20.163073 ( 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 0.064663 6.186617 23.370942 ( 0.0000, 0.0000, 0.0000) 37 O 3.162574 6.206805 22.559038 ( 0.0000, 0.0000, 0.0000) 38 O 1.226872 7.770268 21.407336 ( 0.0000, 0.0000, 0.0000) 39 O 5.150570 7.756295 21.423726 ( 0.0000, 0.0000, 0.0000) 40 O 0.155055 6.151371 25.788426 ( 0.0000, 0.0000, 0.0000) 41 O 4.484093 7.745342 24.733720 ( 0.0000, 0.0000, 0.0000) 42 O 2.049226 7.717744 24.717004 ( 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 -0.014754 -0.009455 21.434510 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.174271 1.527641 21.473860 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.228900 -0.070548 24.917158 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058728 1.591052 24.710996 ( 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 -0.010074 3.100524 21.433385 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.180022 4.634590 21.417838 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.258076 3.153307 24.798537 ( 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 -0.007339 6.197998 21.432216 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.186137 7.795747 21.435821 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.056728 7.686436 24.728917 ( 0.0000, 0.0000, 0.0000) 68 O 2.635877 3.451436 26.336888 ( 0.0000, 0.0000, 0.0000) 69 O 3.217952 0.035667 26.606688 ( 0.0000, 0.0000, 0.0000) 70 Ni 3.278244 6.206444 24.450293 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.022071 4.643243 24.594913 ( 0.0000, 0.0000, 2.8000) 72 O 2.011594 1.488961 24.622948 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:02:38 -3.14 +inf -515.935984 3 1 +2.5469 iter: 2 06:03:37 -3.95 -3.34 -515.950153 3 1 +2.6359 iter: 3 06:04:35 -4.21 -2.95 -515.984982 3 1 +2.5140 iter: 4 06:05:32 -4.52 -2.85 -515.933809 3 1 +2.5366 iter: 5 06:06:28 -5.20 -3.53 -515.936194 3 1 +2.5615 iter: 6 06:07:26 -5.60 -3.88 -515.936331 2 1 +2.5662 iter: 7 06:08:24 -5.97 -3.97 -515.936525 2 1 +2.5649 iter: 8 06:09:22 -6.20 -3.99 -515.936566 2 1 +2.5673 iter: 9 06:10:19 -5.89 -4.09 -515.935351 2 1 +2.5723 iter: 10 06:11:15 -6.18 -3.91 -515.937301 2 1 +2.5614 iter: 11 06:12:13 -6.43 -3.94 -515.936474 2 1 +2.5641 iter: 12 06:13:11 -6.86 -4.46 -515.936131 2 1 +2.5649 iter: 13 06:14:09 -7.19 -4.53 -515.936155 2 1 +2.5657 iter: 14 06:15:06 -7.43 -4.52 -515.936271 2 1 +2.5660 Converged after 14 iterations. Dipole moment: (-78.650399, -39.792682, -0.331242) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.566264) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001742) 1 O ( 0.000000, 0.000000, 0.025051) 2 O ( 0.000000, 0.000000, -0.011956) 3 O ( 0.000000, 0.000000, -0.011698) 4 O ( 0.000000, 0.000000, -0.013813) 5 O ( 0.000000, 0.000000, 0.001713) 6 O ( 0.000000, 0.000000, -0.000559) 7 O ( 0.000000, 0.000000, -0.001311) 8 O ( 0.000000, 0.000000, -0.002979) 9 O ( 0.000000, 0.000000, -0.007806) 10 O ( 0.000000, 0.000000, -0.002565) 11 O ( 0.000000, 0.000000, -0.002120) 12 O ( 0.000000, 0.000000, 0.010654) 13 O ( 0.000000, 0.000000, -0.006645) 14 O ( 0.000000, 0.000000, -0.002212) 15 O ( 0.000000, 0.000000, 0.023413) 16 O ( 0.000000, 0.000000, -0.011384) 17 O ( 0.000000, 0.000000, -0.011353) 18 O ( 0.000000, 0.000000, -0.003310) 19 O ( 0.000000, 0.000000, -0.001474) 20 O ( 0.000000, 0.000000, -0.000899) 21 O ( 0.000000, 0.000000, -0.001036) 22 O ( 0.000000, 0.000000, 0.024220) 23 O ( 0.000000, 0.000000, 0.002351) 24 O ( 0.000000, 0.000000, -0.001828) 25 O ( 0.000000, 0.000000, -0.001110) 26 O ( 0.000000, 0.000000, 0.192645) 27 O ( 0.000000, 0.000000, 0.011110) 28 O ( 0.000000, 0.000000, -0.001342) 29 O ( 0.000000, 0.000000, 0.023552) 30 O ( 0.000000, 0.000000, -0.011693) 31 O ( 0.000000, 0.000000, -0.011342) 32 O ( 0.000000, 0.000000, -0.007091) 33 O ( 0.000000, 0.000000, 0.003136) 34 O ( 0.000000, 0.000000, -0.000692) 35 O ( 0.000000, 0.000000, -0.000828) 36 O ( 0.000000, 0.000000, -0.025194) 37 O ( 0.000000, 0.000000, 0.041564) 38 O ( 0.000000, 0.000000, 0.001830) 39 O ( 0.000000, 0.000000, 0.002389) 40 O ( 0.000000, 0.000000, -0.173278) 41 O ( 0.000000, 0.000000, 0.066706) 42 O ( 0.000000, 0.000000, 0.024666) 43 O ( 0.000000, 0.000000, 0.138563) 44 O ( 0.000000, 0.000000, 0.138235) 45 O ( 0.000000, 0.000000, 0.136012) 46 Ru ( 0.000000, 0.000000, -0.179871) 47 Ru ( 0.000000, 0.000000, 0.581393) 48 Ru ( 0.000000, 0.000000, -0.063531) 49 Ru ( 0.000000, 0.000000, 0.063181) 50 Ru ( 0.000000, 0.000000, 0.025472) 51 Ru ( 0.000000, 0.000000, 0.026503) 52 Ru ( 0.000000, 0.000000, 0.004086) 53 Ru ( 0.000000, 0.000000, 0.853549) 54 Ru ( 0.000000, 0.000000, -0.180254) 55 Ru ( 0.000000, 0.000000, 0.559670) 56 Ru ( 0.000000, 0.000000, -0.093855) 57 Ru ( 0.000000, 0.000000, 0.044004) 58 Ru ( 0.000000, 0.000000, -0.150695) 59 Ru ( 0.000000, 0.000000, -0.027978) 60 Ru ( 0.000000, 0.000000, -0.199923) 61 Ru ( 0.000000, 0.000000, -0.161327) 62 Ru ( 0.000000, 0.000000, 0.553679) 63 Ru ( 0.000000, 0.000000, -0.056483) 64 Ru ( 0.000000, 0.000000, 0.007649) 65 Ru ( 0.000000, 0.000000, 0.097802) 66 Ru ( 0.000000, 0.000000, -0.169101) 67 Ru ( 0.000000, 0.000000, -0.785136) 68 O ( 0.000000, 0.000000, -0.027733) 69 O ( 0.000000, 0.000000, -0.022212) 70 Ni ( 0.000000, 0.000000, 0.974876) 71 Ni ( 0.000000, 0.000000, 0.098676) 72 O ( 0.000000, 0.000000, 0.017575) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +388.520413 Potential: -544.909658 External: +0.000000 XC: -382.214471 Entropy (-ST): -1.611886 Local: +23.473388 -------------------------- Free energy: -516.742214 Extrapolated: -515.936271 Dipole-layer corrected work functions: 5.650272, 6.655231 eV Spin contamination: 2.869024 electrons Fermi level: -6.15275 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.29759 0.26992 -6.13669 0.15331 0 338 -6.24662 0.23961 -6.11045 0.13193 0 339 -6.22492 0.22432 -6.07935 0.10811 0 340 -6.17984 0.18910 -6.03947 0.08121 1 337 -6.30446 0.27337 -6.15855 0.17150 1 338 -6.26109 0.24905 -6.11098 0.13236 1 339 -6.19778 0.20357 -6.07852 0.10750 1 340 -6.15979 0.17253 -6.01877 0.06918 No gap Forces in eV/Ang: 0 O -0.00192 -0.01717 -0.32636 1 O -0.00669 -0.02449 0.44878 2 O -0.46788 0.00017 -0.66799 3 O 0.47197 0.00110 -0.66914 4 O -0.00601 -0.00856 0.02474 5 O -0.07007 0.03011 0.40971 6 O -0.00129 0.00743 -0.06801 7 O 0.00347 -0.00741 -0.08041 8 O 0.00182 0.01407 -0.00388 9 O -0.00016 -0.00832 -0.00485 10 O 0.00118 -0.00554 0.00440 11 O 0.00754 -0.00742 0.00119 12 O -0.02643 0.01095 -0.00083 13 O 0.00106 0.01008 -0.00925 14 O -0.00345 0.02139 -0.34452 15 O 0.00183 0.02289 0.43313 16 O -0.46673 -0.00486 -0.66897 17 O 0.46859 -0.00613 -0.66857 18 O -0.00231 0.00856 0.00446 19 O -0.06253 -0.18228 0.48638 20 O -0.06052 -0.02142 -0.02225 21 O 0.05052 -0.01300 -0.04761 22 O -0.00048 -0.00336 0.00056 23 O -0.00026 -0.00066 0.01351 24 O 0.01511 0.00113 0.00743 25 O 0.00312 0.00380 0.00866 26 O -0.00234 0.01019 0.02721 27 O -0.01397 -0.00541 -0.01446 28 O -0.00223 -0.01636 -0.34097 29 O -0.01000 0.00767 0.39929 30 O -0.46806 0.00433 -0.66705 31 O 0.47191 0.00428 -0.66570 32 O 0.00230 -0.00158 0.01563 33 O -0.04933 0.05028 0.42271 34 O -0.04327 -0.01290 -0.04271 35 O 0.03606 -0.00406 -0.04242 36 O 0.00099 0.01636 -0.01099 37 O -0.00783 -0.00067 0.01712 38 O 0.00914 -0.00269 0.00141 39 O 0.00458 0.00099 0.00262 40 O -0.00502 -0.01468 0.03334 41 O 0.02090 0.03173 0.01027 42 O 0.02263 -0.04246 -0.00433 43 O -0.00008 0.01050 1.51288 44 O 0.00199 -0.00381 1.49817 45 O -0.00107 -0.00110 1.51673 46 Ru -0.00396 -0.00558 1.63505 47 Ru -0.00664 0.00939 -2.46413 48 Ru 0.02793 0.06934 0.23487 49 Ru 0.02343 0.00477 -0.30322 50 Ru 0.00821 -0.00210 0.03560 51 Ru 0.00187 -0.00927 -0.01379 52 Ru 0.01048 0.00699 0.01290 53 Ru 0.00357 -0.03091 -0.02930 54 Ru -0.00143 0.00537 1.64727 55 Ru -0.00170 0.00494 -2.44065 56 Ru 0.00033 -0.10847 0.32458 57 Ru 0.01510 0.01964 -0.37267 58 Ru 0.00176 -0.00224 -0.00314 59 Ru -0.00075 0.00686 0.00596 60 Ru -0.01438 0.00442 -0.00610 61 Ru -0.00243 0.00009 1.64570 62 Ru 0.00058 -0.01649 -2.44855 63 Ru 0.02812 -0.00662 0.26647 64 Ru 0.03619 -0.00309 -0.30654 65 Ru 0.01071 0.00105 -0.00560 66 Ru 0.00230 -0.00539 0.01202 67 Ru -0.01366 0.03502 -0.01234 68 O 0.01140 -0.03828 0.00357 69 O 0.00193 0.03439 0.00084 70 Ni -0.02050 -0.03494 -0.02123 71 Ni -0.01326 -0.00268 -0.00796 72 O 0.00005 -0.00761 -0.01099 Writing to Ni-BC28-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 24.101 24.101 0.2% | Symmetrize density: 0.000 0.000 0.0% | Forces: 82.166 82.166 0.5% | Hamiltonian: 3.572 0.003 0.0% | Atomic: 0.003 0.003 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.003 0.003 0.0% | Communicate: 1.874 1.874 0.0% | Hartree integrate/restrict: 0.027 0.027 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.804 0.299 0.0% | Communicate bwd 0: 0.098 0.098 0.0% | Communicate bwd 1: 0.092 0.092 0.0% | Communicate fwd 0: 0.093 0.093 0.0% | Communicate fwd 1: 0.108 0.108 0.0% | fft: 0.053 0.053 0.0% | fft2: 0.061 0.061 0.0% | XC 3D grid: 0.854 0.854 0.0% | vbar: 0.004 0.004 0.0% | LCAO initialization: 51.009 4.205 0.0% | LCAO eigensolver: 22.504 0.024 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.840 7.840 0.0% | Orbital Layouts: 14.573 14.573 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.066 0.066 0.0% | LCAO to grid: 21.043 21.043 0.1% | Set positions (LCAO WFS): 3.257 2.618 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: 0.335 0.335 0.0% | mktci: 0.299 0.299 0.0% | Redistribute: 0.005 0.005 0.0% | SCF-cycle: 15646.333 1889.450 11.8% |----| Davidson: 13520.647 2116.104 13.2% |----| Apply hamiltonian: 265.397 265.397 1.7% || Subspace diag: 2089.991 0.130 0.0% | calc_h_matrix: 738.759 518.820 3.2% || Apply hamiltonian: 219.939 219.939 1.4% || diagonalize: 114.476 114.476 0.7% | rotate_psi: 1236.626 1236.626 7.7% |--| calc. matrices: 5352.018 3795.689 23.6% |--------| Apply hamiltonian: 1556.329 1556.329 9.7% |---| diagonalize: 1258.288 1258.288 7.8% |--| rotate_psi: 2438.850 2438.850 15.2% |-----| Density: 33.900 0.008 0.0% | Atomic density matrices: 8.123 8.123 0.1% | Mix: 1.349 1.349 0.0% | Multipole moments: 0.303 0.303 0.0% | Pseudo density: 24.119 24.111 0.2% | Symmetrize density: 0.007 0.007 0.0% | Hamiltonian: 166.991 0.132 0.0% | Atomic: 0.120 0.118 0.0% | XC Correction: 0.002 0.002 0.0% | Calculate atomic Hamiltonians: 0.145 0.145 0.0% | Communicate: 95.228 95.228 0.6% | Hartree integrate/restrict: 1.056 1.056 0.0% | Poisson: 33.802 12.864 0.1% | Communicate bwd 0: 4.139 4.139 0.0% | Communicate bwd 1: 3.964 3.964 0.0% | Communicate fwd 0: 3.840 3.840 0.0% | Communicate fwd 1: 4.275 4.275 0.0% | fft: 2.250 2.250 0.0% | fft2: 2.470 2.470 0.0% | XC 3D grid: 36.350 36.350 0.2% | vbar: 0.158 0.158 0.0% | Orthonormalize: 35.345 0.005 0.0% | calc_s_matrix: 5.860 5.860 0.0% | inverse-cholesky: 15.290 15.290 0.1% | projections: 0.001 0.001 0.0% | rotate_psi_s: 14.189 14.189 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 247.410 247.410 1.5% || ------------------------------------------------------------------- Total: 16054.598 100.0% Memory usage: 517.29 MiB Date: Thu Jun 9 06:15:22 2022