___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node246.cluster Date: Fri Jun 10 19:35:11 2022 Arch: x86_64 Pid: 36291 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2810497.861378 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 103.52 MiB Calculator: 229.67 MiB Density: 6.58 MiB Arrays: 2.10 MiB Localized functions: 3.90 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 221.27 MiB Arrays psit_nG: 145.20 MiB Eigensolver: 75.02 MiB Projections: 0.50 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 1314 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197716 0.002179 20.151778 ( 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 -0.001339 0.044394 23.356717 ( 0.0000, 0.0000, 0.0000) 9 O 3.197727 0.002319 22.720411 ( 0.0000, 0.0000, 0.0000) 10 O 1.240001 1.550511 21.413756 ( 0.0000, 0.0000, 0.0000) 11 O 5.155343 1.550756 21.413512 ( 0.0000, 0.0000, 0.0000) 12 O 0.000289 0.052084 25.847487 ( 0.0000, 0.0000, 0.0000) 13 O 4.405313 1.526987 24.731715 ( 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 3.197657 3.105316 20.161406 ( 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 -0.000497 3.084682 23.382851 ( 0.0000, 0.0000, 0.0000) 23 O 3.197789 3.091673 22.587318 ( 0.0000, 0.0000, 0.0000) 24 O 1.233815 4.654516 21.419245 ( 0.0000, 0.0000, 0.0000) 25 O 5.161620 4.654592 21.418892 ( 0.0000, 0.0000, 0.0000) 26 O 4.413748 4.664711 24.751892 ( 0.0000, 0.0000, 0.0000) 27 O 1.980956 4.664697 24.751778 ( 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 3.197620 6.217902 20.159853 ( 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 -0.000292 6.198877 23.387316 ( 0.0000, 0.0000, 0.0000) 37 O 3.197653 6.227935 22.582166 ( 0.0000, 0.0000, 0.0000) 38 O 1.249250 7.775281 21.421023 ( 0.0000, 0.0000, 0.0000) 39 O 5.146021 7.774926 21.420804 ( 0.0000, 0.0000, 0.0000) 40 O -0.000521 6.156808 25.928184 ( 0.0000, 0.0000, 0.0000) 41 O 4.400873 7.750525 24.713470 ( 0.0000, 0.0000, 0.0000) 42 O 1.992433 7.749607 24.712507 ( 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 -0.000179 -0.009009 21.446580 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197703 1.519261 21.459768 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196373 -0.067120 25.021957 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000883 1.513989 24.708469 ( 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 0.000001 3.101553 21.441103 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197707 4.660132 21.419468 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000368 4.749605 24.792369 ( 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 -0.000007 6.219513 21.458046 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197647 7.807094 21.455233 ( 0.0000, 0.0000, 0.0000) 67 O 3.194842 -0.008585 26.698976 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197256 6.190166 24.526480 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197192 3.104266 24.569537 ( 0.0000, 0.0000, 2.8000) 70 O 1.988046 1.527636 24.729303 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000653 7.801996 24.663233 ( 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 19:37:14 +0.44 +inf -641.343809 3 1 +0.3080 iter: 2 19:38:16 -0.23 -1.12 -638.330368 37 1 +0.0450 iter: 3 19:39:19 -0.06 -1.10 -915.288616 37 1 +5.7950 iter: 4 19:40:21 -0.81 -0.83 -600.225925 36 1 +1.9424 iter: 5 19:41:23 -0.46 -1.15 -621.143405 36 1 +1.2448 iter: 6 19:42:25 -0.56 -1.15 -526.761946 37 1 +2.1199 iter: 7 19:43:27 -1.29 -1.32 -509.007030 4 1 +3.8466 iter: 8 19:44:30 -1.70 -1.51 -511.434487 4 1 +3.8079 iter: 9 19:45:32 -1.98 -1.48 -508.244489 3 1 +3.6336 iter: 10 19:46:34 -1.98 -1.53 -509.978200 4 1 +3.4603 iter: 11 19:47:37 -1.94 -1.54 -513.268999 3 1 +4.5190 iter: 12 19:48:39 -1.69 -1.54 -511.231865 35 1 +2.7986 iter: 13 19:49:42 -2.09 -1.62 -509.976922 3 1 +3.3730 iter: 14 19:50:44 -2.22 -1.71 -509.177650 4 1 +3.5803 iter: 15 19:51:46 -2.34 -1.81 -507.676687 3 1 +3.8500 iter: 16 19:52:48 -2.47 -2.05 -507.654684 3 1 +3.7524 iter: 17 19:53:51 -2.18 -2.12 -518.049194 3 1 +3.5725 iter: 18 19:54:53 -2.23 -1.62 -507.407107 4 1 +2.7685 iter: 19 19:55:55 -2.94 -2.27 -507.444099 3 1 +2.7703 iter: 20 19:56:57 -3.39 -2.29 -507.317480 3 1 +2.7553 iter: 21 19:57:59 -3.37 -2.36 -507.148714 3 1 +2.9895 iter: 22 19:59:02 -3.75 -2.50 -507.138031 3 1 +2.9022 iter: 23 20:00:04 -3.45 -2.57 -507.161147 3 1 +2.7984 iter: 24 20:01:06 -3.43 -2.67 -507.133651 3 1 +2.9161 iter: 25 20:02:09 -3.79 -2.71 -507.149135 3 1 +2.7845 iter: 26 20:03:11 -3.91 -2.87 -507.157510 3 1 +2.7341 iter: 27 20:04:13 -4.10 -2.95 -507.156818 2 1 +2.7621 iter: 28 20:05:16 -4.37 -3.05 -507.160775 3 1 +2.7350 iter: 29 20:06:19 -4.97 -3.09 -507.159809 3 1 +2.7607 iter: 30 20:07:22 -4.85 -3.13 -507.162885 3 1 +2.7483 iter: 31 20:08:24 -4.78 -3.20 -507.165238 3 1 +2.7798 iter: 32 20:09:27 -4.98 -3.16 -507.171198 2 1 +2.7334 iter: 33 20:10:30 -5.20 -3.23 -507.172297 2 1 +2.7547 iter: 34 20:11:33 -4.80 -3.33 -507.186856 3 1 +2.6935 iter: 35 20:12:35 -4.91 -3.43 -507.188174 3 1 +2.7115 iter: 36 20:13:38 -5.17 -3.66 -507.189871 2 1 +2.7244 iter: 37 20:14:40 -5.33 -3.91 -507.191453 2 1 +2.7406 iter: 38 20:15:42 -5.50 -4.00 -507.192546 2 1 +2.7627 iter: 39 20:16:45 -5.78 -4.06 -507.193180 2 1 +2.7852 iter: 40 20:17:48 -6.03 -4.01 -507.194100 2 1 +2.7928 iter: 41 20:18:51 -6.20 -4.08 -507.195056 2 1 +2.8065 iter: 42 20:19:54 -6.13 -4.10 -507.196224 2 1 +2.8319 iter: 43 20:20:57 -5.75 -4.02 -507.200204 2 1 +2.8633 iter: 44 20:22:00 -5.52 -4.25 -507.203497 2 1 +2.9080 iter: 45 20:23:02 -5.49 -4.14 -507.205753 2 1 +2.9481 iter: 46 20:24:05 -5.69 -4.04 -507.205834 2 1 +2.9650 iter: 47 20:25:08 -5.81 -4.02 -507.208463 2 1 +2.9829 iter: 48 20:26:10 -5.63 -4.24 -507.213539 2 1 +3.0362 iter: 49 20:27:12 -5.49 -4.22 -507.215513 2 1 +3.0736 iter: 50 20:28:15 -5.71 -4.21 -507.215499 2 1 +3.0899 iter: 51 20:29:17 -5.84 -4.16 -507.218338 2 1 +3.1150 iter: 52 20:30:19 -6.04 -4.17 -507.217227 2 1 +3.1340 iter: 53 20:31:21 -5.85 -3.85 -507.222160 2 1 +3.1583 iter: 54 20:32:24 -5.94 -4.15 -507.219620 2 1 +3.1556 iter: 55 20:33:26 -5.51 -4.02 -507.210670 2 1 +3.1173 iter: 56 20:34:28 -5.73 -3.68 -507.213488 2 1 +3.1052 iter: 57 20:35:30 -5.65 -4.09 -507.219103 2 1 +3.1360 iter: 58 20:36:33 -5.80 -4.20 -507.221646 2 1 +3.1635 iter: 59 20:37:36 -6.20 -4.07 -507.219975 2 1 +3.1742 iter: 60 20:38:39 -6.19 -4.18 -507.221300 2 1 +3.1734 iter: 61 20:39:41 -6.08 -4.10 -507.217270 2 1 +3.1648 iter: 62 20:40:44 -6.58 -3.83 -507.219073 2 1 +3.1592 iter: 63 20:41:46 -6.53 -4.03 -507.219736 2 1 +3.1861 iter: 64 20:42:48 -5.61 -3.95 -507.227810 2 1 +3.2439 iter: 65 20:43:51 -5.58 -4.13 -507.230867 2 1 +3.2999 iter: 66 20:44:53 -5.63 -4.16 -507.232357 2 1 +3.3339 iter: 67 20:45:56 -5.22 -4.14 -507.219960 2 1 +3.2260 iter: 68 20:46:58 -5.46 -3.92 -507.218912 2 1 +3.1774 iter: 69 20:48:01 -5.20 -3.99 -507.228676 2 1 +3.2992 iter: 70 20:49:03 -5.48 -3.63 -507.232202 2 1 +3.3003 iter: 71 20:50:07 -4.54 -4.03 -507.251780 2 1 +3.5444 iter: 72 20:51:09 -4.69 -4.36 -507.255990 2 1 +3.5927 iter: 73 20:52:11 -5.00 -4.13 -507.253081 2 1 +3.5814 iter: 74 20:53:14 -5.54 -4.01 -507.250970 2 1 +3.5602 iter: 75 20:54:16 -5.22 -3.98 -507.260267 2 1 +3.6649 iter: 76 20:55:18 -5.21 -3.90 -507.264124 2 1 +3.6919 iter: 77 20:56:21 -5.59 -4.05 -507.262333 2 1 +3.6835 iter: 78 20:57:22 -4.60 -3.98 -507.234693 3 1 +3.4830 iter: 79 20:58:25 -4.27 -3.82 -507.265370 3 1 +3.6591 iter: 80 20:59:27 -4.34 -3.93 -507.276444 2 1 +3.8352 iter: 81 21:00:29 -4.34 -4.01 -507.283028 2 1 +3.9816 iter: 82 21:01:32 -4.59 -3.63 -507.287125 2 1 +4.0335 iter: 83 21:02:34 -4.66 -3.55 -507.280193 2 1 +3.9274 iter: 84 21:03:37 -5.45 -3.63 -507.281849 2 1 +3.9103 iter: 85 21:04:39 -5.67 -3.70 -507.280627 2 1 +3.8943 iter: 86 21:05:42 -5.95 -3.68 -507.279730 2 1 +3.8796 iter: 87 21:06:44 -5.01 -3.69 -507.282976 3 1 +3.9205 iter: 88 21:07:46 -5.36 -3.68 -507.284685 2 1 +3.9347 iter: 89 21:08:48 -5.25 -3.76 -507.284388 2 1 +3.9544 iter: 90 21:09:50 -3.99 -3.62 -507.240560 3 1 +3.5625 iter: 91 21:10:52 -4.15 -3.38 -507.278461 3 1 +3.6896 iter: 92 21:11:55 -4.09 -3.37 -507.277841 3 1 +3.9469 iter: 93 21:12:57 -4.30 -4.07 -507.286135 2 1 +4.0418 iter: 94 21:14:00 -4.64 -3.82 -507.288464 2 1 +4.0681 iter: 95 21:15:02 -4.94 -3.80 -507.289674 2 1 +4.0271 iter: 96 21:16:05 -4.93 -3.76 -507.285552 2 1 +3.9760 iter: 97 21:17:07 -4.98 -3.78 -507.283488 2 1 +3.9352 iter: 98 21:18:10 -5.09 -3.80 -507.284346 2 1 +3.8293 iter: 99 21:19:12 -4.97 -3.41 -507.282982 2 1 +3.8824 iter: 100 21:20:15 -4.66 -3.91 -507.271627 3 1 +3.7676 iter: 101 21:21:18 -4.14 -3.77 -507.280667 3 1 +4.0021 iter: 102 21:22:21 -4.26 -3.96 -507.286367 2 1 +4.0881 iter: 103 21:23:23 -4.47 -3.82 -507.286115 2 1 +4.1355 iter: 104 21:24:26 -4.28 -3.82 -507.286806 3 1 +4.0242 iter: 105 21:25:28 -4.54 -3.64 -507.284404 2 1 +3.9564 iter: 106 21:26:30 -4.83 -3.73 -507.282990 2 1 +3.9328 iter: 107 21:27:33 -4.40 -3.73 -507.260798 2 1 +3.7785 iter: 108 21:28:37 -4.42 -3.62 -507.256557 2 1 +3.7078 iter: 109 21:29:40 -4.79 -3.65 -507.257780 2 1 +3.6789 iter: 110 21:30:43 -5.06 -3.71 -507.263666 2 1 +3.6900 iter: 111 21:31:46 -4.79 -3.70 -507.272167 2 1 +3.8033 iter: 112 21:32:49 -5.25 -4.05 -507.271502 2 1 +3.8035 iter: 113 21:33:51 -4.99 -3.93 -507.278563 2 1 +3.8762 iter: 114 21:34:54 -4.77 -4.07 -507.283416 2 1 +3.9357 iter: 115 21:35:57 -5.14 -4.07 -507.282499 2 1 +3.9232 iter: 116 21:37:00 -5.25 -3.92 -507.285215 2 1 +3.9568 iter: 117 21:38:02 -5.27 -4.03 -507.286454 2 1 +3.9840 iter: 118 21:39:04 -5.45 -3.87 -507.288358 2 1 +3.9901 iter: 119 21:40:06 -5.04 -4.00 -507.288882 2 1 +4.0343 iter: 120 21:41:09 -4.87 -4.09 -507.288906 2 1 +4.0748 iter: 121 21:42:11 -5.19 -4.17 -507.291323 2 1 +4.0534 iter: 122 21:43:14 -5.75 -4.12 -507.290858 2 1 +4.0488 iter: 123 21:44:17 -5.94 -4.32 -507.291151 2 1 +4.0329 iter: 124 21:45:19 -5.64 -4.29 -507.291028 2 1 +3.9949 iter: 125 21:46:22 -5.36 -4.26 -507.289082 2 1 +3.9537 iter: 126 21:47:25 -5.37 -4.48 -507.288543 2 1 +3.9237 iter: 127 21:48:27 -5.93 -4.30 -507.288660 2 1 +3.9253 iter: 128 21:49:30 -6.51 -4.51 -507.288537 2 1 +3.9225 iter: 129 21:50:33 -6.29 -4.57 -507.287778 2 1 +3.9029 iter: 130 21:51:37 -6.17 -4.49 -507.286967 2 1 +3.8861 iter: 131 21:52:39 -6.23 -4.70 -507.286507 2 1 +3.8698 iter: 132 21:53:41 -6.72 -4.53 -507.286704 2 1 +3.8680 iter: 133 21:54:43 -6.94 -4.47 -507.286407 2 1 +3.8654 iter: 134 21:55:46 -6.64 -4.42 -507.287082 2 1 +3.8702 iter: 135 21:56:48 -6.88 -4.54 -507.287153 2 1 +3.8629 iter: 136 21:57:51 -7.05 -4.47 -507.286871 2 1 +3.8585 iter: 137 21:58:53 -6.66 -4.72 -507.286161 2 1 +3.8436 iter: 138 21:59:55 -6.66 -4.76 -507.285788 2 1 +3.8315 iter: 139 22:00:58 -6.67 -4.77 -507.285352 2 1 +3.8206 iter: 140 22:02:00 -6.66 -4.80 -507.284929 2 1 +3.8090 iter: 141 22:03:03 -6.90 -4.81 -507.285262 2 1 +3.8059 iter: 142 22:04:05 -6.73 -4.99 -507.285935 2 1 +3.8180 iter: 143 22:05:07 -7.27 -4.97 -507.286028 2 1 +3.8171 iter: 144 22:06:09 -7.59 -5.04 -507.286170 2 1 +3.8153 Converged after 144 iterations. Dipole moment: (-56.375093, -51.470818, -0.131618) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.814257) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002033) 1 O ( 0.000000, 0.000000, 0.024633) 2 O ( 0.000000, 0.000000, -0.004184) 3 O ( 0.000000, 0.000000, -0.004184) 4 O ( 0.000000, 0.000000, -0.017467) 5 O ( 0.000000, 0.000000, 0.003023) 6 O ( 0.000000, 0.000000, -0.000418) 7 O ( 0.000000, 0.000000, -0.000419) 8 O ( 0.000000, 0.000000, 0.030903) 9 O ( 0.000000, 0.000000, -0.002719) 10 O ( 0.000000, 0.000000, 0.002133) 11 O ( 0.000000, 0.000000, 0.002154) 12 O ( 0.000000, 0.000000, -0.103093) 13 O ( 0.000000, 0.000000, 0.023817) 14 O ( 0.000000, 0.000000, 0.000150) 15 O ( 0.000000, 0.000000, 0.023156) 16 O ( 0.000000, 0.000000, -0.004927) 17 O ( 0.000000, 0.000000, -0.004927) 18 O ( 0.000000, 0.000000, -0.006466) 19 O ( 0.000000, 0.000000, -0.006051) 20 O ( 0.000000, 0.000000, -0.000773) 21 O ( 0.000000, 0.000000, -0.000772) 22 O ( 0.000000, 0.000000, 0.015470) 23 O ( 0.000000, 0.000000, 0.072263) 24 O ( 0.000000, 0.000000, -0.000609) 25 O ( 0.000000, 0.000000, -0.000615) 26 O ( 0.000000, 0.000000, 0.048256) 27 O ( 0.000000, 0.000000, 0.048233) 28 O ( 0.000000, 0.000000, 0.000826) 29 O ( 0.000000, 0.000000, 0.023940) 30 O ( 0.000000, 0.000000, -0.004184) 31 O ( 0.000000, 0.000000, -0.004184) 32 O ( 0.000000, 0.000000, -0.006269) 33 O ( 0.000000, 0.000000, 0.002121) 34 O ( 0.000000, 0.000000, 0.000025) 35 O ( 0.000000, 0.000000, 0.000023) 36 O ( 0.000000, 0.000000, 0.028878) 37 O ( 0.000000, 0.000000, 0.058112) 38 O ( 0.000000, 0.000000, -0.000692) 39 O ( 0.000000, 0.000000, -0.000682) 40 O ( 0.000000, 0.000000, -0.105175) 41 O ( 0.000000, 0.000000, 0.035306) 42 O ( 0.000000, 0.000000, 0.035318) 43 O ( 0.000000, 0.000000, 0.124817) 44 O ( 0.000000, 0.000000, 0.130658) 45 O ( 0.000000, 0.000000, 0.129631) 46 Ru ( 0.000000, 0.000000, -0.046087) 47 Ru ( 0.000000, 0.000000, 0.498971) 48 Ru ( 0.000000, 0.000000, -0.066513) 49 Ru ( 0.000000, 0.000000, 0.010464) 50 Ru ( 0.000000, 0.000000, -0.031195) 51 Ru ( 0.000000, 0.000000, -0.050831) 52 Ru ( 0.000000, 0.000000, 0.002033) 53 Ru ( 0.000000, 0.000000, -0.445158) 54 Ru ( 0.000000, 0.000000, -0.079184) 55 Ru ( 0.000000, 0.000000, 0.549890) 56 Ru ( 0.000000, 0.000000, -0.065146) 57 Ru ( 0.000000, 0.000000, -0.006297) 58 Ru ( 0.000000, 0.000000, 0.106990) 59 Ru ( 0.000000, 0.000000, -0.076988) 60 Ru ( 0.000000, 0.000000, -0.482644) 61 Ru ( 0.000000, 0.000000, -0.077824) 62 Ru ( 0.000000, 0.000000, 0.494775) 63 Ru ( 0.000000, 0.000000, -0.059897) 64 Ru ( 0.000000, 0.000000, 0.018888) 65 Ru ( 0.000000, 0.000000, 0.034992) 66 Ru ( 0.000000, 0.000000, -0.040498) 67 O ( 0.000000, 0.000000, -0.024123) 68 Ni ( 0.000000, 0.000000, 0.947237) 69 Ni ( 0.000000, 0.000000, 1.148177) 70 O ( 0.000000, 0.000000, 0.023784) 71 Ni ( 0.000000, 0.000000, 0.710256) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +373.797853 Potential: -525.092567 External: +0.000000 XC: -378.346666 Entropy (-ST): -1.600375 Local: +23.155398 -------------------------- Free energy: -508.086357 Extrapolated: -507.286170 Dipole-layer corrected work functions: 5.651223, 6.050540 eV Spin contamination: 2.211253 electrons Fermi level: -5.85088 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01090 0.27735 -5.79310 0.11981 0 335 -5.98810 0.26591 -5.78927 0.11689 0 336 -5.88946 0.19842 -5.74502 0.08586 0 337 -5.88729 0.19667 -5.72719 0.07499 1 334 -6.00745 0.27572 -5.80802 0.13148 1 335 -5.97758 0.26008 -5.76208 0.09717 1 336 -5.93332 0.23172 -5.73229 0.07800 1 337 -5.88320 0.19337 -5.70092 0.06083 No gap Forces in eV/Ang: 0 O 0.00008 0.01508 -0.35159 1 O 0.00000 0.00057 0.41566 2 O -0.47530 -0.00609 -0.67097 3 O 0.47530 -0.00609 -0.67097 4 O -0.00023 -0.03591 -0.01764 5 O -0.00008 -0.18430 0.54987 6 O -0.01445 0.01609 -0.07685 7 O 0.01446 0.01605 -0.07680 8 O -0.00117 -0.20459 0.03921 9 O -0.00056 -0.00583 0.08579 10 O 0.00094 0.01286 -0.03008 11 O -0.00113 0.01191 -0.02984 12 O -0.00208 0.44362 -0.20254 13 O 0.56797 0.16706 0.32573 14 O -0.00002 0.00744 -0.35546 15 O 0.00004 0.00364 0.39485 16 O -0.47956 0.00493 -0.66879 17 O 0.47959 0.00492 -0.66877 18 O 0.00007 0.02143 0.04626 19 O 0.00047 -0.04811 0.38288 20 O -0.05111 -0.00526 -0.06022 21 O 0.05105 -0.00532 -0.06032 22 O 0.00044 -0.10126 0.98787 23 O -0.00033 0.07976 0.14238 24 O 0.00874 -0.01006 -0.03079 25 O -0.00876 -0.00992 -0.03101 26 O 0.93848 -0.35886 0.34477 27 O -0.94128 -0.35860 0.34236 28 O 0.00004 -0.02557 -0.36198 29 O 0.00005 0.00226 0.40516 30 O -0.46637 0.00088 -0.67229 31 O 0.46635 0.00089 -0.67229 32 O 0.00015 -0.00758 0.04519 33 O 0.00054 0.19989 0.60710 34 O -0.01419 -0.01119 -0.06373 35 O 0.01417 -0.01110 -0.06372 36 O -0.00010 0.14367 0.10969 37 O 0.00032 -0.10925 0.00270 38 O -0.00940 -0.00796 0.08210 39 O 0.00905 -0.00670 0.08240 40 O -0.00082 -0.11917 -0.20201 41 O 0.15901 0.15463 0.06299 42 O -0.16054 0.16002 0.06459 43 O 0.00001 0.00513 1.52870 44 O 0.00001 0.00621 1.50689 45 O -0.00000 -0.01085 1.50931 46 Ru 0.00001 0.00980 1.65349 47 Ru 0.00000 0.01087 -2.45346 48 Ru 0.00004 -0.01425 0.17479 49 Ru -0.00013 0.08108 -0.27954 50 Ru 0.00099 0.66139 -0.05426 51 Ru -0.00060 -0.08626 -0.15333 52 Ru 0.00184 -0.13574 -0.16832 53 Ru 0.00017 -1.32692 -1.00040 54 Ru 0.00001 -0.00144 1.66256 55 Ru -0.00005 0.00036 -2.45560 56 Ru -0.00015 -0.04422 0.30000 57 Ru -0.00014 -0.03154 -0.25325 58 Ru 0.00009 0.04008 -0.11982 59 Ru 0.00030 -0.03876 -0.11416 60 Ru -0.00093 1.18469 -1.00850 61 Ru 0.00002 -0.00801 1.66140 62 Ru 0.00001 -0.01272 -2.44804 63 Ru -0.00015 0.04342 0.30136 64 Ru -0.00022 -0.03973 -0.26685 65 Ru -0.00010 -0.61575 -0.07274 66 Ru 0.00018 0.10838 -0.06489 67 O -0.00441 0.00240 0.23200 68 Ni -0.00133 -0.03902 0.00545 69 Ni 0.00039 0.10475 -0.25185 70 O -0.56664 0.16439 0.33216 71 Ni -0.00149 -0.03631 0.35005 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197712 0.001666 20.151526 ( 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 -0.001356 0.041472 23.357277 ( 0.0000, 0.0000, 0.0000) 9 O 3.197719 0.002236 22.721636 ( 0.0000, 0.0000, 0.0000) 10 O 1.240015 1.550695 21.413326 ( 0.0000, 0.0000, 0.0000) 11 O 5.155327 1.550926 21.413085 ( 0.0000, 0.0000, 0.0000) 12 O 0.000260 0.058422 25.844594 ( 0.0000, 0.0000, 0.0000) 13 O 4.413427 1.529373 24.736368 ( 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 3.197658 3.105623 20.162067 ( 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 -0.000491 3.083236 23.396963 ( 0.0000, 0.0000, 0.0000) 23 O 3.197784 3.092813 22.589352 ( 0.0000, 0.0000, 0.0000) 24 O 1.233940 4.654372 21.418805 ( 0.0000, 0.0000, 0.0000) 25 O 5.161495 4.654450 21.418449 ( 0.0000, 0.0000, 0.0000) 26 O 4.427155 4.659585 24.756817 ( 0.0000, 0.0000, 0.0000) 27 O 1.967509 4.659575 24.756669 ( 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 3.197622 6.217794 20.160499 ( 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 -0.000293 6.200930 23.388883 ( 0.0000, 0.0000, 0.0000) 37 O 3.197658 6.226374 22.582204 ( 0.0000, 0.0000, 0.0000) 38 O 1.249116 7.775167 21.422196 ( 0.0000, 0.0000, 0.0000) 39 O 5.146151 7.774830 21.421982 ( 0.0000, 0.0000, 0.0000) 40 O -0.000533 6.155105 25.925298 ( 0.0000, 0.0000, 0.0000) 41 O 4.403145 7.752734 24.714370 ( 0.0000, 0.0000, 0.0000) 42 O 1.990140 7.751893 24.713430 ( 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 -0.000165 0.000440 21.445805 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197695 1.518029 21.457578 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196399 -0.069059 25.019552 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000881 1.495033 24.694177 ( 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 0.000002 3.102125 21.439392 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197711 4.659578 21.417837 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000381 4.766529 24.777962 ( 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 -0.000008 6.210717 21.457007 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197650 7.808642 21.454306 ( 0.0000, 0.0000, 0.0000) 67 O 3.194779 -0.008551 26.702290 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197237 6.189609 24.526558 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197198 3.105762 24.565939 ( 0.0000, 0.0000, 2.8000) 70 O 1.979951 1.529984 24.734048 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000674 7.801478 24.668234 ( 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 22:08:43 -2.04 +inf -507.704900 3 1 +3.8509 iter: 2 22:09:46 -2.31 -2.53 -515.131329 4 1 +3.7990 iter: 3 22:10:48 -2.42 -1.63 -508.211923 4 1 +2.8025 iter: 4 22:11:51 -2.95 -2.16 -507.500396 4 1 +3.4020 iter: 5 22:12:54 -3.53 -2.69 -507.435797 3 1 +3.7238 iter: 6 22:13:56 -3.95 -3.11 -507.443993 2 1 +3.7964 iter: 7 22:14:59 -4.26 -3.14 -507.432865 3 1 +3.8727 iter: 8 22:16:01 -4.63 -3.31 -507.433118 2 1 +3.8847 iter: 9 22:17:03 -4.80 -3.41 -507.434212 2 1 +3.8916 iter: 10 22:18:07 -4.67 -3.48 -507.446347 3 1 +3.7944 iter: 11 22:19:10 -5.12 -3.11 -507.433513 2 1 +3.8497 iter: 12 22:20:13 -5.27 -3.52 -507.435900 2 1 +3.8533 iter: 13 22:21:17 -5.19 -3.48 -507.432040 3 1 +3.8855 iter: 14 22:22:19 -5.59 -3.92 -507.432870 2 1 +3.8934 iter: 15 22:23:22 -5.83 -3.98 -507.432486 2 1 +3.9033 iter: 16 22:24:24 -6.21 -3.98 -507.433581 2 1 +3.8922 iter: 17 22:25:25 -6.48 -4.03 -507.432890 2 1 +3.9063 iter: 18 22:26:27 -6.38 -4.03 -507.433660 2 1 +3.8980 iter: 19 22:27:30 -6.24 -4.17 -507.433793 2 1 +3.9024 iter: 20 22:28:32 -6.36 -4.42 -507.434076 2 1 +3.9029 iter: 21 22:29:34 -6.78 -4.46 -507.433783 2 1 +3.9068 iter: 22 22:30:37 -7.15 -4.44 -507.434168 2 1 +3.9048 iter: 23 22:31:40 -7.33 -4.59 -507.434183 2 1 +3.9069 iter: 24 22:32:42 -7.24 -4.63 -507.434529 2 1 +3.9021 iter: 25 22:33:45 -7.08 -4.44 -507.434532 2 1 +3.9079 iter: 26 22:34:47 -7.02 -4.72 -507.434830 2 1 +3.9072 iter: 27 22:35:50 -7.23 -4.90 -507.434899 2 1 +3.9068 iter: 28 22:36:53 -7.42 -4.92 -507.435109 2 1 +3.9053 Converged after 28 iterations. Dipole moment: (-56.356608, -52.116596, -0.131810) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.903484) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000861) 1 O ( 0.000000, 0.000000, 0.026273) 2 O ( 0.000000, 0.000000, -0.006857) 3 O ( 0.000000, 0.000000, -0.006858) 4 O ( 0.000000, 0.000000, -0.017754) 5 O ( 0.000000, 0.000000, 0.003960) 6 O ( 0.000000, 0.000000, -0.000675) 7 O ( 0.000000, 0.000000, -0.000676) 8 O ( 0.000000, 0.000000, 0.030868) 9 O ( 0.000000, 0.000000, -0.003342) 10 O ( 0.000000, 0.000000, 0.001902) 11 O ( 0.000000, 0.000000, 0.001922) 12 O ( 0.000000, 0.000000, -0.094683) 13 O ( 0.000000, 0.000000, 0.026836) 14 O ( 0.000000, 0.000000, -0.001217) 15 O ( 0.000000, 0.000000, 0.024359) 16 O ( 0.000000, 0.000000, -0.007429) 17 O ( 0.000000, 0.000000, -0.007428) 18 O ( 0.000000, 0.000000, -0.006530) 19 O ( 0.000000, 0.000000, -0.005425) 20 O ( 0.000000, 0.000000, -0.000950) 21 O ( 0.000000, 0.000000, -0.000949) 22 O ( 0.000000, 0.000000, 0.015641) 23 O ( 0.000000, 0.000000, 0.072573) 24 O ( 0.000000, 0.000000, -0.000646) 25 O ( 0.000000, 0.000000, -0.000650) 26 O ( 0.000000, 0.000000, 0.046182) 27 O ( 0.000000, 0.000000, 0.046156) 28 O ( 0.000000, 0.000000, -0.000447) 29 O ( 0.000000, 0.000000, 0.025052) 30 O ( 0.000000, 0.000000, -0.006936) 31 O ( 0.000000, 0.000000, -0.006936) 32 O ( 0.000000, 0.000000, -0.006367) 33 O ( 0.000000, 0.000000, 0.002713) 34 O ( 0.000000, 0.000000, -0.000208) 35 O ( 0.000000, 0.000000, -0.000210) 36 O ( 0.000000, 0.000000, 0.029709) 37 O ( 0.000000, 0.000000, 0.057555) 38 O ( 0.000000, 0.000000, -0.000202) 39 O ( 0.000000, 0.000000, -0.000192) 40 O ( 0.000000, 0.000000, -0.098719) 41 O ( 0.000000, 0.000000, 0.037588) 42 O ( 0.000000, 0.000000, 0.037602) 43 O ( 0.000000, 0.000000, 0.135656) 44 O ( 0.000000, 0.000000, 0.138277) 45 O ( 0.000000, 0.000000, 0.137318) 46 Ru ( 0.000000, 0.000000, -0.092295) 47 Ru ( 0.000000, 0.000000, 0.551684) 48 Ru ( 0.000000, 0.000000, -0.077097) 49 Ru ( 0.000000, 0.000000, 0.017320) 50 Ru ( 0.000000, 0.000000, -0.030006) 51 Ru ( 0.000000, 0.000000, -0.049001) 52 Ru ( 0.000000, 0.000000, 0.000768) 53 Ru ( 0.000000, 0.000000, -0.425638) 54 Ru ( 0.000000, 0.000000, -0.114603) 55 Ru ( 0.000000, 0.000000, 0.570173) 56 Ru ( 0.000000, 0.000000, -0.072937) 57 Ru ( 0.000000, 0.000000, -0.000892) 58 Ru ( 0.000000, 0.000000, 0.098050) 59 Ru ( 0.000000, 0.000000, -0.079834) 60 Ru ( 0.000000, 0.000000, -0.486907) 61 Ru ( 0.000000, 0.000000, -0.115639) 62 Ru ( 0.000000, 0.000000, 0.548614) 63 Ru ( 0.000000, 0.000000, -0.068602) 64 Ru ( 0.000000, 0.000000, 0.024352) 65 Ru ( 0.000000, 0.000000, 0.042329) 66 Ru ( 0.000000, 0.000000, -0.041991) 67 O ( 0.000000, 0.000000, -0.025959) 68 Ni ( 0.000000, 0.000000, 0.966938) 69 Ni ( 0.000000, 0.000000, 1.180292) 70 O ( 0.000000, 0.000000, 0.026811) 71 Ni ( 0.000000, 0.000000, 0.711727) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +377.129873 Potential: -527.874436 External: +0.000000 XC: -379.045044 Entropy (-ST): -1.583729 Local: +23.146362 -------------------------- Free energy: -508.226974 Extrapolated: -507.435109 Dipole-layer corrected work functions: 5.649304, 6.049204 eV Spin contamination: 2.336725 electrons Fermi level: -5.84925 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01336 0.27922 -5.79460 0.12222 0 335 -5.98849 0.26699 -5.78775 0.11697 0 336 -5.90088 0.20876 -5.73777 0.08232 0 337 -5.89696 0.20569 -5.71733 0.07031 1 334 -6.00528 0.27546 -5.80162 0.12770 1 335 -5.97793 0.26120 -5.75950 0.09652 1 336 -5.92889 0.22973 -5.72172 0.07278 1 337 -5.87591 0.18875 -5.69326 0.05788 No gap Forces in eV/Ang: 0 O 0.00008 0.01391 -0.35190 1 O 0.00001 0.00096 0.42175 2 O -0.47635 -0.00651 -0.67118 3 O 0.47635 -0.00651 -0.67117 4 O -0.00023 -0.02973 -0.03208 5 O -0.00001 -0.15993 0.54316 6 O -0.01413 0.01497 -0.07554 7 O 0.01414 0.01492 -0.07548 8 O 0.00017 -0.23087 -0.02819 9 O -0.00051 0.00959 0.09837 10 O 0.02584 0.05215 -0.01497 11 O -0.02591 0.05132 -0.01471 12 O -0.00278 0.21039 -0.11039 13 O 0.43811 0.10580 0.25107 14 O -0.00002 0.00772 -0.35643 15 O 0.00004 0.00641 0.39214 16 O -0.47619 0.00485 -0.66912 17 O 0.47621 0.00483 -0.66910 18 O 0.00004 0.00308 0.01556 19 O 0.00046 -0.04779 0.36971 20 O -0.05274 -0.00395 -0.05957 21 O 0.05268 -0.00400 -0.05967 22 O -0.00095 -0.11148 0.76139 23 O -0.00028 0.05795 0.09106 24 O 0.02155 -0.04818 -0.01708 25 O -0.02146 -0.04809 -0.01715 26 O 0.82311 -0.25789 0.26440 27 O -0.82515 -0.25804 0.26285 28 O 0.00005 -0.02514 -0.36189 29 O 0.00005 -0.00038 0.40034 30 O -0.46688 0.00145 -0.67248 31 O 0.46685 0.00147 -0.67248 32 O 0.00012 0.00505 0.02668 33 O 0.00053 0.17279 0.60168 34 O -0.01278 -0.01169 -0.06528 35 O 0.01276 -0.01161 -0.06527 36 O -0.00023 0.15426 0.04085 37 O 0.00025 -0.09587 0.01296 38 O -0.06511 -0.00709 0.07545 39 O 0.06524 -0.00601 0.07587 40 O -0.00089 0.12143 -0.09206 41 O 0.15644 0.14552 0.06524 42 O -0.15462 0.14836 0.06610 43 O 0.00001 0.00480 1.52485 44 O 0.00001 0.00152 1.51039 45 O -0.00000 -0.00560 1.51230 46 Ru 0.00001 0.00952 1.65194 47 Ru -0.00000 0.01157 -2.45850 48 Ru 0.00004 -0.01729 0.16708 49 Ru -0.00014 0.07351 -0.27720 50 Ru 0.00055 0.33639 -0.11546 51 Ru -0.00044 -0.02534 -0.09682 52 Ru 0.00092 -0.07411 0.07429 53 Ru -0.00067 -0.97111 -0.89367 54 Ru 0.00001 -0.00075 1.66079 55 Ru -0.00005 0.00062 -2.44772 56 Ru -0.00014 -0.04619 0.30337 57 Ru -0.00014 -0.02273 -0.25073 58 Ru 0.00002 0.01796 -0.02693 59 Ru 0.00019 -0.02332 -0.07313 60 Ru -0.00095 0.81578 -0.90338 61 Ru 0.00003 -0.00836 1.65896 62 Ru 0.00001 -0.01398 -2.45376 63 Ru -0.00015 0.04607 0.30529 64 Ru -0.00024 -0.03930 -0.25682 65 Ru -0.00015 -0.28955 -0.12884 66 Ru 0.00011 0.05195 -0.02872 67 O -0.00522 0.00499 0.00838 68 Ni -0.00136 -0.11266 0.00870 69 Ni 0.00024 0.05556 -0.23419 70 O -0.43434 0.11056 0.25998 71 Ni -0.00137 -0.00981 0.35810 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197706 0.000769 20.150630 ( 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 -0.001355 0.034759 23.356673 ( 0.0000, 0.0000, 0.0000) 9 O 3.197704 0.002466 22.724492 ( 0.0000, 0.0000, 0.0000) 10 O 1.240693 1.552099 21.412834 ( 0.0000, 0.0000, 0.0000) 11 O 5.154646 1.552306 21.412601 ( 0.0000, 0.0000, 0.0000) 12 O 0.000180 0.065401 25.841033 ( 0.0000, 0.0000, 0.0000) 13 O 4.426768 1.532695 24.744014 ( 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 3.197659 3.105775 20.162628 ( 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 -0.000514 3.079986 23.420151 ( 0.0000, 0.0000, 0.0000) 23 O 3.197776 3.094593 22.592207 ( 0.0000, 0.0000, 0.0000) 24 O 1.234532 4.653081 21.418256 ( 0.0000, 0.0000, 0.0000) 25 O 5.160906 4.653161 21.417898 ( 0.0000, 0.0000, 0.0000) 26 O 4.451789 4.651650 24.764876 ( 0.0000, 0.0000, 0.0000) 27 O 1.942813 4.651636 24.764678 ( 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 3.197626 6.217900 20.161347 ( 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 -0.000299 6.205438 23.390317 ( 0.0000, 0.0000, 0.0000) 37 O 3.197665 6.223505 22.582552 ( 0.0000, 0.0000, 0.0000) 38 O 1.247385 7.774956 21.424441 ( 0.0000, 0.0000, 0.0000) 39 O 5.147884 7.774651 21.424238 ( 0.0000, 0.0000, 0.0000) 40 O -0.000559 6.157875 25.922218 ( 0.0000, 0.0000, 0.0000) 41 O 4.407762 7.757051 24.716284 ( 0.0000, 0.0000, 0.0000) 42 O 1.985565 7.756303 24.715372 ( 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 -0.000147 0.011439 21.442609 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197681 1.517078 21.454536 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196430 -0.071449 25.020927 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000898 1.465233 24.667494 ( 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 0.000003 3.102728 21.438287 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197717 4.658839 21.415545 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000409 4.791798 24.750998 ( 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 -0.000012 6.201093 21.453400 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197653 7.810362 21.453339 ( 0.0000, 0.0000, 0.0000) 67 O 3.194628 -0.008412 26.703287 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197197 6.186537 24.526803 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197206 3.107564 24.558981 ( 0.0000, 0.0000, 2.8000) 70 O 1.966712 1.533422 24.741948 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000715 7.801100 24.678756 ( 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 22:39:24 -1.63 +inf -508.581392 4 1 +3.7079 iter: 2 22:40:27 -1.62 -2.21 -557.650530 36 1 +0.1890 iter: 3 22:41:31 -1.83 -1.32 -508.514619 37 1 +2.3397 iter: 4 22:42:34 -2.46 -2.11 -507.686406 4 1 +3.4194 iter: 5 22:43:37 -3.18 -2.61 -507.604188 3 1 +3.8347 iter: 6 22:44:40 -3.56 -2.96 -507.615267 2 1 +3.9175 iter: 7 22:45:43 -3.89 -3.03 -507.607782 3 1 +3.9217 iter: 8 22:46:46 -4.15 -3.11 -507.599896 3 1 +4.0130 iter: 9 22:47:48 -4.28 -3.15 -507.613347 3 1 +3.9456 iter: 10 22:48:51 -4.59 -3.11 -507.609182 3 1 +3.9289 iter: 11 22:49:54 -4.61 -3.19 -507.598650 3 1 +4.0281 iter: 12 22:50:57 -4.67 -3.33 -507.608350 3 1 +3.9608 iter: 13 22:52:00 -4.83 -3.26 -507.602713 3 1 +3.9820 iter: 14 22:53:03 -5.15 -3.60 -507.601694 2 1 +4.0086 iter: 15 22:54:06 -5.67 -3.80 -507.601919 2 1 +4.0056 iter: 16 22:55:09 -6.01 -3.77 -507.602300 3 1 +4.0181 iter: 17 22:56:12 -5.99 -3.93 -507.601797 2 1 +4.0288 iter: 18 22:57:15 -5.99 -3.92 -507.604350 2 1 +4.0079 iter: 19 22:58:17 -5.86 -3.71 -507.602098 2 1 +4.0368 iter: 20 22:59:19 -5.95 -3.90 -507.602865 2 1 +4.0380 iter: 21 23:00:22 -6.16 -4.19 -507.602998 2 1 +4.0378 iter: 22 23:01:24 -6.76 -4.28 -507.603235 2 1 +4.0411 iter: 23 23:02:27 -7.00 -4.22 -507.603414 2 1 +4.0385 iter: 24 23:03:30 -6.85 -4.39 -507.603615 2 1 +4.0391 iter: 25 23:04:37 -6.85 -4.43 -507.603637 2 1 +4.0419 iter: 26 23:05:47 -6.90 -4.47 -507.604197 2 1 +4.0393 iter: 27 23:06:49 -7.22 -4.31 -507.603880 2 1 +4.0426 iter: 28 23:07:51 -7.01 -4.54 -507.604303 2 1 +4.0465 iter: 29 23:08:54 -7.14 -4.61 -507.604347 2 1 +4.0455 iter: 30 23:09:56 -7.22 -4.54 -507.604507 2 1 +4.0492 iter: 31 23:10:58 -7.02 -4.66 -507.604739 2 1 +4.0530 iter: 32 23:12:00 -7.07 -4.73 -507.605334 2 1 +4.0467 iter: 33 23:13:02 -6.98 -4.31 -507.605015 2 1 +4.0538 iter: 34 23:14:05 -7.17 -4.90 -507.605174 2 1 +4.0545 iter: 35 23:15:07 -7.39 -4.99 -507.605215 2 1 +4.0543 iter: 36 23:16:09 -7.83 -5.00 -507.605272 2 1 +4.0543 Converged after 36 iterations. Dipole moment: (-56.326916, -52.611049, -0.129308) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.051778) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000296) 1 O ( 0.000000, 0.000000, 0.026534) 2 O ( 0.000000, 0.000000, -0.008566) 3 O ( 0.000000, 0.000000, -0.008567) 4 O ( 0.000000, 0.000000, -0.018965) 5 O ( 0.000000, 0.000000, 0.004199) 6 O ( 0.000000, 0.000000, -0.000801) 7 O ( 0.000000, 0.000000, -0.000802) 8 O ( 0.000000, 0.000000, 0.031490) 9 O ( 0.000000, 0.000000, -0.004295) 10 O ( 0.000000, 0.000000, 0.001447) 11 O ( 0.000000, 0.000000, 0.001463) 12 O ( 0.000000, 0.000000, -0.076871) 13 O ( 0.000000, 0.000000, 0.032834) 14 O ( 0.000000, 0.000000, -0.001879) 15 O ( 0.000000, 0.000000, 0.024402) 16 O ( 0.000000, 0.000000, -0.008920) 17 O ( 0.000000, 0.000000, -0.008920) 18 O ( 0.000000, 0.000000, -0.007113) 19 O ( 0.000000, 0.000000, -0.005274) 20 O ( 0.000000, 0.000000, -0.001079) 21 O ( 0.000000, 0.000000, -0.001078) 22 O ( 0.000000, 0.000000, 0.014195) 23 O ( 0.000000, 0.000000, 0.073966) 24 O ( 0.000000, 0.000000, -0.000670) 25 O ( 0.000000, 0.000000, -0.000673) 26 O ( 0.000000, 0.000000, 0.044374) 27 O ( 0.000000, 0.000000, 0.044359) 28 O ( 0.000000, 0.000000, -0.001565) 29 O ( 0.000000, 0.000000, 0.024858) 30 O ( 0.000000, 0.000000, -0.008914) 31 O ( 0.000000, 0.000000, -0.008915) 32 O ( 0.000000, 0.000000, -0.006988) 33 O ( 0.000000, 0.000000, 0.002392) 34 O ( 0.000000, 0.000000, -0.000377) 35 O ( 0.000000, 0.000000, -0.000379) 36 O ( 0.000000, 0.000000, 0.032490) 37 O ( 0.000000, 0.000000, 0.058452) 38 O ( 0.000000, 0.000000, 0.000817) 39 O ( 0.000000, 0.000000, 0.000826) 40 O ( 0.000000, 0.000000, -0.088237) 41 O ( 0.000000, 0.000000, 0.042151) 42 O ( 0.000000, 0.000000, 0.042163) 43 O ( 0.000000, 0.000000, 0.138708) 44 O ( 0.000000, 0.000000, 0.140152) 45 O ( 0.000000, 0.000000, 0.139147) 46 Ru ( 0.000000, 0.000000, -0.126890) 47 Ru ( 0.000000, 0.000000, 0.569434) 48 Ru ( 0.000000, 0.000000, -0.082208) 49 Ru ( 0.000000, 0.000000, 0.022870) 50 Ru ( 0.000000, 0.000000, -0.021009) 51 Ru ( 0.000000, 0.000000, -0.049107) 52 Ru ( 0.000000, 0.000000, -0.006672) 53 Ru ( 0.000000, 0.000000, -0.383112) 54 Ru ( 0.000000, 0.000000, -0.131268) 55 Ru ( 0.000000, 0.000000, 0.573547) 56 Ru ( 0.000000, 0.000000, -0.076357) 57 Ru ( 0.000000, 0.000000, -0.002123) 58 Ru ( 0.000000, 0.000000, 0.077046) 59 Ru ( 0.000000, 0.000000, -0.083414) 60 Ru ( 0.000000, 0.000000, -0.503195) 61 Ru ( 0.000000, 0.000000, -0.139591) 62 Ru ( 0.000000, 0.000000, 0.566208) 63 Ru ( 0.000000, 0.000000, -0.073269) 64 Ru ( 0.000000, 0.000000, 0.021884) 65 Ru ( 0.000000, 0.000000, 0.073259) 66 Ru ( 0.000000, 0.000000, -0.056736) 67 O ( 0.000000, 0.000000, -0.031037) 68 Ni ( 0.000000, 0.000000, 1.025275) 69 Ni ( 0.000000, 0.000000, 1.248905) 70 O ( 0.000000, 0.000000, 0.032846) 71 Ni ( 0.000000, 0.000000, 0.718582) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +383.278318 Potential: -533.008533 External: +0.000000 XC: -380.229267 Entropy (-ST): -1.564984 Local: +23.136702 -------------------------- Free energy: -508.387764 Extrapolated: -507.605272 Dipole-layer corrected work functions: 5.649262, 6.041572 eV Spin contamination: 2.399091 electrons Fermi level: -5.84542 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02310 0.28510 -5.79536 0.12581 0 335 -5.98599 0.26770 -5.78094 0.11472 0 336 -5.93922 0.23957 -5.72813 0.07878 0 337 -5.90730 0.21665 -5.71191 0.06944 1 334 -6.00217 0.27581 -5.78765 0.11983 1 335 -5.97414 0.26123 -5.75449 0.09572 1 336 -5.92136 0.22708 -5.71488 0.07109 1 337 -5.87462 0.19083 -5.67961 0.05334 Gap: 0.053 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00007 0.01347 -0.35126 1 O 0.00001 0.00139 0.42460 2 O -0.47754 -0.00711 -0.67098 3 O 0.47754 -0.00711 -0.67097 4 O -0.00019 -0.02136 -0.03003 5 O 0.00009 -0.12713 0.51816 6 O -0.01402 0.01364 -0.07306 7 O 0.01404 0.01360 -0.07300 8 O 0.00451 -0.29058 -0.14956 9 O -0.00051 0.03872 0.08903 10 O 0.04763 0.08992 0.01145 11 O -0.04774 0.08944 0.01167 12 O -0.00269 -0.15324 -0.00485 13 O 0.28572 0.01643 0.21384 14 O -0.00002 0.00794 -0.35514 15 O 0.00004 0.00861 0.39183 16 O -0.47618 0.00483 -0.66903 17 O 0.47620 0.00481 -0.66901 18 O 0.00003 -0.01735 -0.01561 19 O 0.00045 -0.04750 0.35131 20 O -0.05478 -0.00237 -0.05664 21 O 0.05472 -0.00243 -0.05673 22 O -0.00453 -0.10587 0.38781 23 O -0.00020 0.03041 0.03121 24 O 0.02848 -0.07611 0.00922 25 O -0.02841 -0.07616 0.00944 26 O 0.48403 -0.09840 0.16010 27 O -0.48489 -0.09997 0.15954 28 O 0.00005 -0.02555 -0.36075 29 O 0.00005 -0.00230 0.39703 30 O -0.46668 0.00216 -0.67232 31 O 0.46665 0.00217 -0.67233 32 O 0.00009 0.02168 0.01158 33 O 0.00051 0.13728 0.57692 34 O -0.01046 -0.01260 -0.06644 35 O 0.01044 -0.01253 -0.06645 36 O -0.00000 0.21413 -0.09090 37 O 0.00016 -0.07767 0.04393 38 O -0.08883 -0.00789 0.05307 39 O 0.08884 -0.00733 0.05299 40 O -0.00078 0.33421 -0.06759 41 O 0.10087 0.12352 0.07582 42 O -0.09521 0.12120 0.07105 43 O 0.00001 0.00448 1.52256 44 O 0.00001 -0.00058 1.51138 45 O -0.00000 -0.00282 1.51259 46 Ru 0.00002 0.00867 1.64874 47 Ru -0.00001 0.01201 -2.46112 48 Ru 0.00003 -0.02120 0.14747 49 Ru -0.00016 0.06735 -0.27156 50 Ru 0.00005 -0.04072 -0.18547 51 Ru -0.00019 0.02253 -0.01344 52 Ru 0.00076 -0.02518 0.07014 53 Ru -0.00046 -0.38518 -0.64139 54 Ru 0.00001 0.00026 1.66079 55 Ru -0.00005 0.00096 -2.44241 56 Ru -0.00013 -0.05028 0.29809 57 Ru -0.00014 -0.01325 -0.24446 58 Ru -0.00010 -0.00996 0.06674 59 Ru 0.00003 -0.00921 -0.02977 60 Ru -0.00054 0.43434 -0.58907 61 Ru 0.00003 -0.00847 1.65642 62 Ru 0.00000 -0.01503 -2.45645 63 Ru -0.00015 0.05032 0.30143 64 Ru -0.00025 -0.04025 -0.24859 65 Ru -0.00010 0.07598 -0.19119 66 Ru 0.00001 0.00136 0.02537 67 O -0.00465 0.02058 0.01919 68 Ni -0.00099 -0.17259 0.02817 69 Ni 0.00029 0.00025 -0.20817 70 O -0.27700 0.01947 0.21682 71 Ni -0.00086 0.01724 0.35678 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197698 -0.000237 20.149511 ( 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 -0.001259 0.024578 23.353239 ( 0.0000, 0.0000, 0.0000) 9 O 3.197683 0.003405 22.728040 ( 0.0000, 0.0000, 0.0000) 10 O 1.242043 1.554750 21.412757 ( 0.0000, 0.0000, 0.0000) 11 O 5.153291 1.554931 21.412533 ( 0.0000, 0.0000, 0.0000) 12 O 0.000078 0.066783 25.838568 ( 0.0000, 0.0000, 0.0000) 13 O 4.441164 1.535165 24.753392 ( 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 3.197661 3.105543 20.162713 ( 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 -0.000623 3.075830 23.442731 ( 0.0000, 0.0000, 0.0000) 23 O 3.197766 3.096358 22.594708 ( 0.0000, 0.0000, 0.0000) 24 O 1.235452 4.650799 21.418102 ( 0.0000, 0.0000, 0.0000) 25 O 5.159988 4.650880 21.417746 ( 0.0000, 0.0000, 0.0000) 26 O 4.476898 4.644601 24.773298 ( 0.0000, 0.0000, 0.0000) 27 O 1.917646 4.644552 24.773058 ( 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 3.197630 6.218397 20.162154 ( 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 -0.000303 6.212731 23.389348 ( 0.0000, 0.0000, 0.0000) 37 O 3.197673 6.220102 22.583693 ( 0.0000, 0.0000, 0.0000) 38 O 1.244641 7.774656 21.426916 ( 0.0000, 0.0000, 0.0000) 39 O 5.150627 7.774383 21.426717 ( 0.0000, 0.0000, 0.0000) 40 O -0.000590 6.165983 25.918540 ( 0.0000, 0.0000, 0.0000) 41 O 4.412621 7.762277 24.719050 ( 0.0000, 0.0000, 0.0000) 42 O 1.980844 7.761538 24.718049 ( 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 -0.000134 0.017961 21.436895 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197669 1.516812 21.452310 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196467 -0.073596 25.022310 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000914 1.438505 24.637735 ( 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 0.000001 3.102929 21.438801 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197722 4.658158 21.413432 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000436 4.817151 24.722265 ( 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 -0.000017 6.196128 21.447307 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197655 7.811578 21.453225 ( 0.0000, 0.0000, 0.0000) 67 O 3.194443 -0.007883 26.705163 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197153 6.181232 24.527561 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197217 3.108771 24.550342 ( 0.0000, 0.0000, 2.8000) 70 O 1.952560 1.535994 24.751526 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000757 7.801171 24.692627 ( 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 23:18:41 -1.62 +inf -508.587034 4 1 +3.8287 iter: 2 23:19:44 -1.64 -2.24 -556.478920 36 1 +0.1817 iter: 3 23:20:46 -1.86 -1.32 -508.145680 3 1 +2.7744 iter: 4 23:21:49 -2.51 -2.22 -507.772003 4 1 +3.7273 iter: 5 23:22:51 -3.22 -2.66 -507.705286 3 1 +4.0162 iter: 6 23:23:54 -3.64 -2.99 -507.709624 2 1 +4.0866 iter: 7 23:24:56 -3.95 -3.07 -507.704098 3 1 +4.0806 iter: 8 23:25:59 -4.24 -3.15 -507.699073 2 1 +4.1103 iter: 9 23:27:01 -4.26 -3.26 -507.716233 3 1 +4.0602 iter: 10 23:28:04 -4.63 -3.06 -507.701989 3 1 +4.1063 iter: 11 23:29:07 -4.69 -3.42 -507.711141 3 1 +4.0362 iter: 12 23:30:10 -4.68 -3.09 -507.704945 3 1 +4.0806 iter: 13 23:31:13 -4.90 -3.34 -507.700044 3 1 +4.1158 iter: 14 23:32:16 -5.33 -3.73 -507.700942 2 1 +4.1247 iter: 15 23:33:18 -5.76 -3.79 -507.701887 2 1 +4.1232 iter: 16 23:34:20 -5.77 -3.77 -507.700227 2 1 +4.1488 iter: 17 23:35:24 -5.86 -3.72 -507.701161 2 1 +4.1337 iter: 18 23:36:26 -6.10 -3.91 -507.701388 2 1 +4.1458 iter: 19 23:37:30 -6.01 -3.96 -507.700946 2 1 +4.1531 iter: 20 23:38:32 -5.93 -3.92 -507.701740 2 1 +4.1494 iter: 21 23:39:35 -6.32 -4.26 -507.701677 2 1 +4.1499 iter: 22 23:40:38 -6.74 -4.28 -507.701653 2 1 +4.1510 iter: 23 23:41:40 -6.93 -4.33 -507.702023 2 1 +4.1480 iter: 24 23:42:42 -7.13 -4.40 -507.702026 2 1 +4.1511 iter: 25 23:43:46 -7.36 -4.38 -507.702030 2 1 +4.1498 iter: 26 23:44:48 -6.80 -4.50 -507.702792 2 1 +4.1489 iter: 27 23:45:51 -6.74 -4.25 -507.702637 2 1 +4.1544 iter: 28 23:46:54 -7.12 -4.78 -507.702805 2 1 +4.1554 iter: 29 23:47:56 -7.29 -4.70 -507.702858 2 1 +4.1570 iter: 30 23:49:00 -7.35 -4.92 -507.702836 2 1 +4.1582 iter: 31 23:50:03 -7.75 -5.13 -507.702887 2 1 +4.1582 Converged after 31 iterations. Dipole moment: (-56.304728, -52.332462, -0.132032) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.152104) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000952) 1 O ( 0.000000, 0.000000, 0.026698) 2 O ( 0.000000, 0.000000, -0.009053) 3 O ( 0.000000, 0.000000, -0.009053) 4 O ( 0.000000, 0.000000, -0.020056) 5 O ( 0.000000, 0.000000, 0.004051) 6 O ( 0.000000, 0.000000, -0.000793) 7 O ( 0.000000, 0.000000, -0.000793) 8 O ( 0.000000, 0.000000, 0.030921) 9 O ( 0.000000, 0.000000, -0.004764) 10 O ( 0.000000, 0.000000, 0.001083) 11 O ( 0.000000, 0.000000, 0.001094) 12 O ( 0.000000, 0.000000, -0.062889) 13 O ( 0.000000, 0.000000, 0.036319) 14 O ( 0.000000, 0.000000, -0.001847) 15 O ( 0.000000, 0.000000, 0.024486) 16 O ( 0.000000, 0.000000, -0.009314) 17 O ( 0.000000, 0.000000, -0.009314) 18 O ( 0.000000, 0.000000, -0.007682) 19 O ( 0.000000, 0.000000, -0.005632) 20 O ( 0.000000, 0.000000, -0.001132) 21 O ( 0.000000, 0.000000, -0.001131) 22 O ( 0.000000, 0.000000, 0.010954) 23 O ( 0.000000, 0.000000, 0.075007) 24 O ( 0.000000, 0.000000, -0.000709) 25 O ( 0.000000, 0.000000, -0.000711) 26 O ( 0.000000, 0.000000, 0.042775) 27 O ( 0.000000, 0.000000, 0.042786) 28 O ( 0.000000, 0.000000, -0.002265) 29 O ( 0.000000, 0.000000, 0.024729) 30 O ( 0.000000, 0.000000, -0.009681) 31 O ( 0.000000, 0.000000, -0.009682) 32 O ( 0.000000, 0.000000, -0.007525) 33 O ( 0.000000, 0.000000, 0.001385) 34 O ( 0.000000, 0.000000, -0.000424) 35 O ( 0.000000, 0.000000, -0.000425) 36 O ( 0.000000, 0.000000, 0.035376) 37 O ( 0.000000, 0.000000, 0.059497) 38 O ( 0.000000, 0.000000, 0.001541) 39 O ( 0.000000, 0.000000, 0.001548) 40 O ( 0.000000, 0.000000, -0.077258) 41 O ( 0.000000, 0.000000, 0.045672) 42 O ( 0.000000, 0.000000, 0.045685) 43 O ( 0.000000, 0.000000, 0.138897) 44 O ( 0.000000, 0.000000, 0.139894) 45 O ( 0.000000, 0.000000, 0.138791) 46 Ru ( 0.000000, 0.000000, -0.141166) 47 Ru ( 0.000000, 0.000000, 0.572576) 48 Ru ( 0.000000, 0.000000, -0.082783) 49 Ru ( 0.000000, 0.000000, 0.025318) 50 Ru ( 0.000000, 0.000000, -0.010729) 51 Ru ( 0.000000, 0.000000, -0.049725) 52 Ru ( 0.000000, 0.000000, -0.017367) 53 Ru ( 0.000000, 0.000000, -0.366241) 54 Ru ( 0.000000, 0.000000, -0.131939) 55 Ru ( 0.000000, 0.000000, 0.571159) 56 Ru ( 0.000000, 0.000000, -0.077187) 57 Ru ( 0.000000, 0.000000, -0.006230) 58 Ru ( 0.000000, 0.000000, 0.060435) 59 Ru ( 0.000000, 0.000000, -0.083866) 60 Ru ( 0.000000, 0.000000, -0.511158) 61 Ru ( 0.000000, 0.000000, -0.148157) 62 Ru ( 0.000000, 0.000000, 0.569075) 63 Ru ( 0.000000, 0.000000, -0.074022) 64 Ru ( 0.000000, 0.000000, 0.016424) 65 Ru ( 0.000000, 0.000000, 0.101982) 66 Ru ( 0.000000, 0.000000, -0.071710) 67 O ( 0.000000, 0.000000, -0.037460) 68 Ni ( 0.000000, 0.000000, 1.073909) 69 Ni ( 0.000000, 0.000000, 1.299295) 70 O ( 0.000000, 0.000000, 0.036373) 71 Ni ( 0.000000, 0.000000, 0.715443) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.923413 Potential: -537.700633 External: +0.000000 XC: -381.281114 Entropy (-ST): -1.551832 Local: +23.131364 -------------------------- Free energy: -508.478802 Extrapolated: -507.702887 Dipole-layer corrected work functions: 5.649193, 6.049767 eV Spin contamination: 2.423708 electrons Fermi level: -5.84948 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05959 0.29700 -5.80096 0.12701 0 335 -5.98857 0.26691 -5.78434 0.11422 0 336 -5.98735 0.26626 -5.73133 0.07826 0 337 -5.91982 0.22298 -5.71640 0.06968 1 334 -6.00797 0.27663 -5.78343 0.11354 1 335 -5.97460 0.25917 -5.75785 0.09523 1 336 -5.92297 0.22529 -5.71854 0.07086 1 337 -5.88382 0.19500 -5.68318 0.05312 Gap: 0.056 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00007 0.01598 -0.35277 1 O 0.00001 0.00197 0.42793 2 O -0.47710 -0.00773 -0.67064 3 O 0.47711 -0.00773 -0.67063 4 O -0.00013 -0.01338 -0.01435 5 O 0.00015 -0.09816 0.47710 6 O -0.01365 0.01248 -0.07156 7 O 0.01368 0.01245 -0.07149 8 O 0.00584 -0.34522 -0.25645 9 O -0.00034 0.06064 0.08021 10 O 0.04626 0.09306 0.03251 11 O -0.04651 0.09266 0.03281 12 O -0.00196 -0.33356 0.01222 13 O 0.07667 -0.08227 0.13089 14 O -0.00002 0.00813 -0.35271 15 O 0.00004 0.01059 0.39359 16 O -0.47587 0.00496 -0.66873 17 O 0.47589 0.00494 -0.66871 18 O 0.00004 -0.02818 -0.03507 19 O 0.00048 -0.04642 0.34225 20 O -0.05672 -0.00118 -0.05330 21 O 0.05665 -0.00123 -0.05337 22 O -0.00175 -0.05455 0.08117 23 O -0.00012 0.00441 -0.02304 24 O 0.01921 -0.06081 0.03196 25 O -0.01931 -0.06095 0.03226 26 O 0.17869 -0.04395 0.08980 27 O -0.18282 -0.04117 0.08992 28 O 0.00006 -0.02859 -0.36132 29 O 0.00005 -0.00428 0.39688 30 O -0.46456 0.00268 -0.67223 31 O 0.46453 0.00270 -0.67223 32 O 0.00008 0.03279 0.00604 33 O 0.00048 0.10769 0.53669 34 O -0.00796 -0.01336 -0.06681 35 O 0.00794 -0.01331 -0.06683 36 O 0.00057 0.27533 -0.23399 37 O 0.00017 -0.04578 0.05881 38 O -0.06098 -0.01031 0.01898 39 O 0.06092 -0.00989 0.01876 40 O -0.00099 0.44428 -0.11203 41 O 0.00639 0.07065 0.08628 42 O -0.00392 0.06791 0.08238 43 O 0.00001 0.00408 1.52112 44 O 0.00001 -0.00101 1.51164 45 O -0.00000 -0.00178 1.51221 46 Ru 0.00002 0.00765 1.64655 47 Ru -0.00002 0.01233 -2.46211 48 Ru 0.00001 -0.02483 0.12954 49 Ru -0.00019 0.06463 -0.26436 50 Ru -0.00014 -0.25148 -0.22856 51 Ru -0.00004 0.03948 0.04749 52 Ru 0.00116 -0.00686 0.12254 53 Ru 0.00141 0.09581 -0.24945 54 Ru 0.00002 0.00121 1.66151 55 Ru -0.00005 0.00097 -2.43890 56 Ru -0.00012 -0.05536 0.28804 57 Ru -0.00016 -0.00783 -0.23687 58 Ru -0.00033 -0.02828 0.10410 59 Ru -0.00009 0.00369 0.00160 60 Ru 0.00007 0.15249 -0.15145 61 Ru 0.00003 -0.00838 1.65451 62 Ru -0.00000 -0.01544 -2.45736 63 Ru -0.00015 0.05534 0.29580 64 Ru -0.00026 -0.04155 -0.25428 65 Ru 0.00005 0.26900 -0.21974 66 Ru -0.00016 -0.03463 0.06926 67 O -0.00407 0.03963 -0.01233 68 Ni -0.00023 -0.16244 0.05938 69 Ni 0.00049 -0.04742 -0.14717 70 O -0.07610 -0.09022 0.14057 71 Ni 0.00012 0.04580 0.32113 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197690 -0.001113 20.148666 ( 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 -0.001101 0.011863 23.346407 ( 0.0000, 0.0000, 0.0000) 9 O 3.197665 0.005083 22.731670 ( 0.0000, 0.0000, 0.0000) 10 O 1.243591 1.557901 21.413289 ( 0.0000, 0.0000, 0.0000) 11 O 5.151736 1.558058 21.413076 ( 0.0000, 0.0000, 0.0000) 12 O -0.000016 0.062368 25.836756 ( 0.0000, 0.0000, 0.0000) 13 O 4.451353 1.535147 24.761575 ( 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 3.197663 3.104941 20.162208 ( 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 -0.000696 3.072505 23.458544 ( 0.0000, 0.0000, 0.0000) 23 O 3.197758 3.097557 22.595904 ( 0.0000, 0.0000, 0.0000) 24 O 1.236274 4.648531 21.418589 ( 0.0000, 0.0000, 0.0000) 25 O 5.159164 4.648610 21.418240 ( 0.0000, 0.0000, 0.0000) 26 O 4.495645 4.638905 24.780398 ( 0.0000, 0.0000, 0.0000) 27 O 1.898766 4.638912 24.780130 ( 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 3.197634 6.219278 20.162842 ( 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 -0.000292 6.222441 23.384321 ( 0.0000, 0.0000, 0.0000) 37 O 3.197682 6.217203 22.585441 ( 0.0000, 0.0000, 0.0000) 38 O 1.242187 7.774268 21.428723 ( 0.0000, 0.0000, 0.0000) 39 O 5.153079 7.774023 21.428524 ( 0.0000, 0.0000, 0.0000) 40 O -0.000629 6.178402 25.913556 ( 0.0000, 0.0000, 0.0000) 41 O 4.415466 7.766665 24.722375 ( 0.0000, 0.0000, 0.0000) 42 O 1.978093 7.765902 24.721270 ( 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 -0.000127 0.018436 21.429306 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197660 1.517130 21.451685 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196517 -0.075299 25.024935 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000887 1.423219 24.615484 ( 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 -0.000006 3.102592 21.440668 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197723 4.657777 21.412048 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000450 4.836594 24.702512 ( 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 -0.000018 6.196887 21.439678 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197654 7.811840 21.454380 ( 0.0000, 0.0000, 0.0000) 67 O 3.194256 -0.006782 26.706621 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197124 6.175385 24.529214 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197234 3.108727 24.542422 ( 0.0000, 0.0000, 2.8000) 70 O 1.942472 1.535823 24.760053 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000779 7.802040 24.706983 ( 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 23:52:38 -1.83 +inf -508.062321 4 1 +4.1455 iter: 2 23:53:41 -2.10 -2.48 -522.241436 4 1 +3.1342 iter: 3 23:54:45 -2.27 -1.52 -508.009771 4 1 +3.5167 iter: 4 23:55:48 -2.91 -2.34 -507.803586 3 1 +3.9613 iter: 5 23:56:52 -3.50 -2.77 -507.749295 3 1 +4.1147 iter: 6 23:57:56 -3.95 -3.12 -507.750069 2 1 +4.1644 iter: 7 23:58:59 -4.24 -3.20 -507.742234 3 1 +4.1943 iter: 8 00:00:02 -4.55 -3.19 -507.747546 3 1 +4.1705 iter: 9 00:01:05 -4.77 -3.26 -507.743935 2 1 +4.2106 iter: 10 00:02:09 -4.64 -3.29 -507.753965 3 1 +4.1390 iter: 11 00:03:12 -4.86 -3.13 -507.743433 2 1 +4.1628 iter: 12 00:04:16 -4.85 -3.48 -507.747871 2 1 +4.1618 iter: 13 00:05:19 -4.94 -3.40 -507.740357 3 1 +4.1822 iter: 14 00:06:22 -5.50 -3.77 -507.743313 3 1 +4.1813 iter: 15 00:07:26 -5.96 -3.77 -507.742461 2 1 +4.1930 iter: 16 00:08:29 -6.40 -3.96 -507.742993 2 1 +4.1836 iter: 17 00:09:32 -6.27 -3.87 -507.742140 2 1 +4.1927 iter: 18 00:10:35 -6.24 -4.07 -507.742771 2 1 +4.1939 iter: 19 00:11:38 -6.09 -4.21 -507.742023 2 1 +4.1994 iter: 20 00:12:42 -6.34 -3.98 -507.743134 2 1 +4.1952 iter: 21 00:13:46 -6.45 -4.34 -507.742579 2 1 +4.1973 iter: 22 00:14:49 -6.71 -4.30 -507.742788 2 1 +4.1929 iter: 23 00:15:52 -7.34 -4.47 -507.742728 2 1 +4.1952 iter: 24 00:16:56 -7.56 -4.54 -507.742942 2 1 +4.1942 Converged after 24 iterations. Dipole moment: (-56.299496, -51.250505, -0.134908) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.189516) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001282) 1 O ( 0.000000, 0.000000, 0.026831) 2 O ( 0.000000, 0.000000, -0.009171) 3 O ( 0.000000, 0.000000, -0.009171) 4 O ( 0.000000, 0.000000, -0.020809) 5 O ( 0.000000, 0.000000, 0.003827) 6 O ( 0.000000, 0.000000, -0.000760) 7 O ( 0.000000, 0.000000, -0.000759) 8 O ( 0.000000, 0.000000, 0.029655) 9 O ( 0.000000, 0.000000, -0.004788) 10 O ( 0.000000, 0.000000, 0.000921) 11 O ( 0.000000, 0.000000, 0.000929) 12 O ( 0.000000, 0.000000, -0.054314) 13 O ( 0.000000, 0.000000, 0.037114) 14 O ( 0.000000, 0.000000, -0.001570) 15 O ( 0.000000, 0.000000, 0.024582) 16 O ( 0.000000, 0.000000, -0.009390) 17 O ( 0.000000, 0.000000, -0.009390) 18 O ( 0.000000, 0.000000, -0.008086) 19 O ( 0.000000, 0.000000, -0.005822) 20 O ( 0.000000, 0.000000, -0.001160) 21 O ( 0.000000, 0.000000, -0.001158) 22 O ( 0.000000, 0.000000, 0.007957) 23 O ( 0.000000, 0.000000, 0.075502) 24 O ( 0.000000, 0.000000, -0.000842) 25 O ( 0.000000, 0.000000, -0.000844) 26 O ( 0.000000, 0.000000, 0.041160) 27 O ( 0.000000, 0.000000, 0.041144) 28 O ( 0.000000, 0.000000, -0.002639) 29 O ( 0.000000, 0.000000, 0.024720) 30 O ( 0.000000, 0.000000, -0.009993) 31 O ( 0.000000, 0.000000, -0.009994) 32 O ( 0.000000, 0.000000, -0.007899) 33 O ( 0.000000, 0.000000, 0.000437) 34 O ( 0.000000, 0.000000, -0.000425) 35 O ( 0.000000, 0.000000, -0.000426) 36 O ( 0.000000, 0.000000, 0.037057) 37 O ( 0.000000, 0.000000, 0.060329) 38 O ( 0.000000, 0.000000, 0.001780) 39 O ( 0.000000, 0.000000, 0.001786) 40 O ( 0.000000, 0.000000, -0.068996) 41 O ( 0.000000, 0.000000, 0.047543) 42 O ( 0.000000, 0.000000, 0.047559) 43 O ( 0.000000, 0.000000, 0.138542) 44 O ( 0.000000, 0.000000, 0.139352) 45 O ( 0.000000, 0.000000, 0.138110) 46 Ru ( 0.000000, 0.000000, -0.147419) 47 Ru ( 0.000000, 0.000000, 0.573656) 48 Ru ( 0.000000, 0.000000, -0.082758) 49 Ru ( 0.000000, 0.000000, 0.026337) 50 Ru ( 0.000000, 0.000000, -0.003245) 51 Ru ( 0.000000, 0.000000, -0.049623) 52 Ru ( 0.000000, 0.000000, -0.024916) 53 Ru ( 0.000000, 0.000000, -0.363980) 54 Ru ( 0.000000, 0.000000, -0.129631) 55 Ru ( 0.000000, 0.000000, 0.569524) 56 Ru ( 0.000000, 0.000000, -0.077825) 57 Ru ( 0.000000, 0.000000, -0.008838) 58 Ru ( 0.000000, 0.000000, 0.050677) 59 Ru ( 0.000000, 0.000000, -0.082046) 60 Ru ( 0.000000, 0.000000, -0.509653) 61 Ru ( 0.000000, 0.000000, -0.151671) 62 Ru ( 0.000000, 0.000000, 0.570008) 63 Ru ( 0.000000, 0.000000, -0.073954) 64 Ru ( 0.000000, 0.000000, 0.012374) 65 Ru ( 0.000000, 0.000000, 0.116919) 66 Ru ( 0.000000, 0.000000, -0.081146) 67 O ( 0.000000, 0.000000, -0.041511) 68 Ni ( 0.000000, 0.000000, 1.104254) 69 Ni ( 0.000000, 0.000000, 1.322268) 70 O ( 0.000000, 0.000000, 0.037155) 71 Ni ( 0.000000, 0.000000, 0.699270) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +392.322584 Potential: -540.520397 External: +0.000000 XC: -381.898387 Entropy (-ST): -1.544670 Local: +23.125594 -------------------------- Free energy: -508.515277 Extrapolated: -507.742942 Dipole-layer corrected work functions: 5.649182, 6.058479 eV Spin contamination: 2.430795 electrons Fermi level: -5.85383 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.08925 0.30442 -5.80573 0.12734 0 335 -6.01136 0.27618 -5.78937 0.11474 0 336 -5.98877 0.26468 -5.73729 0.07923 0 337 -5.92764 0.22553 -5.72114 0.06989 1 334 -6.01368 0.27727 -5.78344 0.11031 1 335 -5.97443 0.25653 -5.76186 0.09501 1 336 -5.92564 0.22406 -5.72296 0.07090 1 337 -5.89145 0.19765 -5.69323 0.05571 Gap: 0.056 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.01985 -0.35399 1 O 0.00002 0.00223 0.43093 2 O -0.47706 -0.00843 -0.67113 3 O 0.47707 -0.00843 -0.67112 4 O -0.00011 -0.00752 0.01011 5 O 0.00014 -0.08358 0.42543 6 O -0.01365 0.01176 -0.07063 7 O 0.01368 0.01174 -0.07057 8 O 0.00570 -0.37678 -0.25250 9 O -0.00019 0.06892 0.06235 10 O 0.02227 0.06438 0.03847 11 O -0.02298 0.06378 0.03872 12 O -0.00190 -0.28301 -0.02598 13 O -0.03184 -0.09170 0.06035 14 O -0.00001 0.00870 -0.34911 15 O 0.00003 0.01193 0.39389 16 O -0.47605 0.00541 -0.66919 17 O 0.47606 0.00539 -0.66917 18 O 0.00006 -0.02575 -0.03352 19 O 0.00050 -0.04567 0.34568 20 O -0.05849 -0.00051 -0.05006 21 O 0.05843 -0.00056 -0.05012 22 O -0.00148 -0.03827 -0.09903 23 O -0.00023 -0.01300 -0.06220 24 O -0.00296 -0.02139 0.03848 25 O 0.00275 -0.02151 0.03879 26 O -0.06525 -0.01851 0.04536 27 O 0.06767 -0.01835 0.04595 28 O 0.00006 -0.03290 -0.36141 29 O 0.00005 -0.00567 0.39780 30 O -0.46330 0.00294 -0.67288 31 O 0.46327 0.00296 -0.67287 32 O 0.00003 0.03199 0.00771 33 O 0.00046 0.09550 0.48568 34 O -0.00643 -0.01399 -0.06643 35 O 0.00642 -0.01395 -0.06645 36 O -0.00059 0.29260 -0.25870 37 O 0.00018 -0.01260 0.05675 38 O 0.00011 -0.01139 -0.02940 39 O -0.00019 -0.01087 -0.02954 40 O -0.00116 0.49444 -0.14561 41 O -0.05015 0.01530 0.09731 42 O 0.05040 0.01515 0.09890 43 O 0.00001 0.00354 1.51982 44 O 0.00001 -0.00096 1.51116 45 O -0.00000 -0.00125 1.51144 46 Ru 0.00002 0.00668 1.64523 47 Ru -0.00002 0.01277 -2.46384 48 Ru -0.00001 -0.02811 0.12253 49 Ru -0.00020 0.07017 -0.26389 50 Ru -0.00003 -0.26572 -0.19812 51 Ru 0.00000 0.02400 0.07482 52 Ru 0.00068 0.00384 0.11793 53 Ru 0.00250 0.21867 0.09578 54 Ru 0.00002 0.00201 1.66174 55 Ru -0.00004 0.00073 -2.43817 56 Ru -0.00010 -0.06052 0.27936 57 Ru -0.00017 -0.01149 -0.23597 58 Ru -0.00047 -0.02354 0.11021 59 Ru -0.00016 0.01129 0.01529 60 Ru -0.00095 -0.03492 0.14108 61 Ru 0.00003 -0.00823 1.65308 62 Ru -0.00001 -0.01555 -2.45898 63 Ru -0.00015 0.06176 0.29409 64 Ru -0.00024 -0.04333 -0.27640 65 Ru 0.00014 0.26117 -0.18417 66 Ru -0.00028 -0.03836 0.09343 67 O -0.00250 0.05183 0.02398 68 Ni 0.00007 -0.12197 0.08639 69 Ni -0.00003 -0.08473 -0.06880 70 O 0.03069 -0.09418 0.06099 71 Ni 0.00072 0.07101 0.20766 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197685 -0.001694 20.148503 ( 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 -0.000928 -0.001130 23.338821 ( 0.0000, 0.0000, 0.0000) 9 O 3.197653 0.007100 22.734531 ( 0.0000, 0.0000, 0.0000) 10 O 1.244633 1.560438 21.414190 ( 0.0000, 0.0000, 0.0000) 11 O 5.150675 1.560571 21.413987 ( 0.0000, 0.0000, 0.0000) 12 O -0.000096 0.056117 25.835024 ( 0.0000, 0.0000, 0.0000) 13 O 4.456122 1.533747 24.766792 ( 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 3.197665 3.104248 20.161462 ( 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 -0.000755 3.070180 23.465152 ( 0.0000, 0.0000, 0.0000) 23 O 3.197750 3.097962 22.595479 ( 0.0000, 0.0000, 0.0000) 24 O 1.236551 4.647203 21.419470 ( 0.0000, 0.0000, 0.0000) 25 O 5.158883 4.647280 21.419129 ( 0.0000, 0.0000, 0.0000) 26 O 4.503903 4.635451 24.784918 ( 0.0000, 0.0000, 0.0000) 27 O 1.890503 4.635479 24.784646 ( 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 3.197637 6.220239 20.163378 ( 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 -0.000300 6.232425 23.377490 ( 0.0000, 0.0000, 0.0000) 37 O 3.197689 6.215554 22.587264 ( 0.0000, 0.0000, 0.0000) 38 O 1.241228 7.773869 21.429031 ( 0.0000, 0.0000, 0.0000) 39 O 5.154034 7.773649 21.428829 ( 0.0000, 0.0000, 0.0000) 40 O -0.000670 6.192814 25.908192 ( 0.0000, 0.0000, 0.0000) 41 O 4.415966 7.769058 24.725775 ( 0.0000, 0.0000, 0.0000) 42 O 1.977632 7.768296 24.724664 ( 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 -0.000122 0.014981 21.422279 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197655 1.517508 21.452558 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196555 -0.076223 25.027799 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000827 1.418307 24.606284 ( 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 -0.000018 3.102095 21.443298 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197721 4.657757 21.411529 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000478 4.846406 24.695150 ( 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 -0.000016 6.200839 21.432865 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197648 7.811455 21.456537 ( 0.0000, 0.0000, 0.0000) 67 O 3.194123 -0.005309 26.708341 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197110 6.170582 24.531601 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197241 3.107273 24.537348 ( 0.0000, 0.0000, 2.8000) 70 O 1.937727 1.534312 24.765421 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000776 7.803708 24.717556 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:19:30 -2.28 +inf -507.795650 3 1 +4.2499 iter: 2 00:20:33 -3.12 -3.04 -507.776996 3 1 +4.1079 iter: 3 00:21:37 -3.77 -2.92 -507.771095 3 1 +4.2260 iter: 4 00:22:41 -4.12 -3.10 -507.805621 2 1 +4.1197 iter: 5 00:23:45 -4.36 -2.88 -507.765607 3 1 +4.1897 iter: 6 00:24:48 -4.59 -3.22 -507.765809 2 1 +4.2001 iter: 7 00:25:52 -4.95 -3.47 -507.767310 2 1 +4.1957 iter: 8 00:26:55 -5.19 -3.64 -507.766553 2 1 +4.1834 iter: 9 00:27:59 -5.16 -3.65 -507.768483 3 1 +4.2108 iter: 10 00:29:01 -5.08 -3.56 -507.767157 3 1 +4.1967 iter: 11 00:30:05 -5.62 -4.07 -507.767655 2 1 +4.1901 iter: 12 00:31:08 -6.00 -4.04 -507.766009 2 1 +4.1986 iter: 13 00:32:12 -6.27 -3.80 -507.767442 2 1 +4.1914 iter: 14 00:33:16 -6.53 -4.13 -507.767003 2 1 +4.1898 iter: 15 00:34:19 -6.53 -4.33 -507.767222 2 1 +4.1919 iter: 16 00:35:23 -6.73 -4.34 -507.766832 2 1 +4.1894 iter: 17 00:36:27 -6.73 -4.43 -507.767165 2 1 +4.1903 iter: 18 00:37:30 -6.79 -4.59 -507.767126 2 1 +4.1901 iter: 19 00:38:34 -7.21 -4.69 -507.767568 2 1 +4.1870 iter: 20 00:39:37 -7.36 -4.38 -507.767069 2 1 +4.1899 iter: 21 00:40:41 -7.78 -4.61 -507.767201 2 1 +4.1900 Converged after 21 iterations. Dipole moment: (-56.300889, -49.837864, -0.135490) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.191938) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001508) 1 O ( 0.000000, 0.000000, 0.026925) 2 O ( 0.000000, 0.000000, -0.009398) 3 O ( 0.000000, 0.000000, -0.009398) 4 O ( 0.000000, 0.000000, -0.021463) 5 O ( 0.000000, 0.000000, 0.003759) 6 O ( 0.000000, 0.000000, -0.000747) 7 O ( 0.000000, 0.000000, -0.000747) 8 O ( 0.000000, 0.000000, 0.027939) 9 O ( 0.000000, 0.000000, -0.004716) 10 O ( 0.000000, 0.000000, 0.000900) 11 O ( 0.000000, 0.000000, 0.000906) 12 O ( 0.000000, 0.000000, -0.050209) 13 O ( 0.000000, 0.000000, 0.037121) 14 O ( 0.000000, 0.000000, -0.001339) 15 O ( 0.000000, 0.000000, 0.024624) 16 O ( 0.000000, 0.000000, -0.009587) 17 O ( 0.000000, 0.000000, -0.009586) 18 O ( 0.000000, 0.000000, -0.008305) 19 O ( 0.000000, 0.000000, -0.005796) 20 O ( 0.000000, 0.000000, -0.001209) 21 O ( 0.000000, 0.000000, -0.001207) 22 O ( 0.000000, 0.000000, 0.007152) 23 O ( 0.000000, 0.000000, 0.075762) 24 O ( 0.000000, 0.000000, -0.000998) 25 O ( 0.000000, 0.000000, -0.000999) 26 O ( 0.000000, 0.000000, 0.039294) 27 O ( 0.000000, 0.000000, 0.039278) 28 O ( 0.000000, 0.000000, -0.002929) 29 O ( 0.000000, 0.000000, 0.024751) 30 O ( 0.000000, 0.000000, -0.010401) 31 O ( 0.000000, 0.000000, -0.010401) 32 O ( 0.000000, 0.000000, -0.008141) 33 O ( 0.000000, 0.000000, -0.000011) 34 O ( 0.000000, 0.000000, -0.000432) 35 O ( 0.000000, 0.000000, -0.000433) 36 O ( 0.000000, 0.000000, 0.037294) 37 O ( 0.000000, 0.000000, 0.061453) 38 O ( 0.000000, 0.000000, 0.001888) 39 O ( 0.000000, 0.000000, 0.001895) 40 O ( 0.000000, 0.000000, -0.064014) 41 O ( 0.000000, 0.000000, 0.048396) 42 O ( 0.000000, 0.000000, 0.048421) 43 O ( 0.000000, 0.000000, 0.139987) 44 O ( 0.000000, 0.000000, 0.140674) 45 O ( 0.000000, 0.000000, 0.139332) 46 Ru ( 0.000000, 0.000000, -0.153908) 47 Ru ( 0.000000, 0.000000, 0.578897) 48 Ru ( 0.000000, 0.000000, -0.083412) 49 Ru ( 0.000000, 0.000000, 0.027155) 50 Ru ( 0.000000, 0.000000, 0.002558) 51 Ru ( 0.000000, 0.000000, -0.049457) 52 Ru ( 0.000000, 0.000000, -0.028660) 53 Ru ( 0.000000, 0.000000, -0.366074) 54 Ru ( 0.000000, 0.000000, -0.128502) 55 Ru ( 0.000000, 0.000000, 0.572869) 56 Ru ( 0.000000, 0.000000, -0.079322) 57 Ru ( 0.000000, 0.000000, -0.010810) 58 Ru ( 0.000000, 0.000000, 0.045599) 59 Ru ( 0.000000, 0.000000, -0.080122) 60 Ru ( 0.000000, 0.000000, -0.510786) 61 Ru ( 0.000000, 0.000000, -0.156322) 62 Ru ( 0.000000, 0.000000, 0.575352) 63 Ru ( 0.000000, 0.000000, -0.074228) 64 Ru ( 0.000000, 0.000000, 0.009170) 65 Ru ( 0.000000, 0.000000, 0.126240) 66 Ru ( 0.000000, 0.000000, -0.086825) 67 O ( 0.000000, 0.000000, -0.043979) 68 Ni ( 0.000000, 0.000000, 1.125255) 69 Ni ( 0.000000, 0.000000, 1.333184) 70 O ( 0.000000, 0.000000, 0.037137) 71 Ni ( 0.000000, 0.000000, 0.668277) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +393.108493 Potential: -541.173455 External: +0.000000 XC: -382.058888 Entropy (-ST): -1.539183 Local: +23.126241 -------------------------- Free energy: -508.536792 Extrapolated: -507.767201 Dipole-layer corrected work functions: 5.649196, 6.060261 eV Spin contamination: 2.444482 electrons Fermi level: -5.85473 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.09365 0.30534 -5.80695 0.12759 0 335 -6.01848 0.27907 -5.79151 0.11567 0 336 -5.98925 0.26445 -5.73912 0.07979 0 337 -5.92951 0.22624 -5.72108 0.06936 1 334 -6.01523 0.27757 -5.78357 0.10975 1 335 -5.97203 0.25457 -5.76243 0.09478 1 336 -5.92457 0.22261 -5.72315 0.07051 1 337 -5.89371 0.19875 -5.69849 0.05777 Gap: 0.053 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.02300 -0.35441 1 O 0.00002 0.00258 0.43343 2 O -0.47816 -0.00888 -0.67098 3 O 0.47817 -0.00888 -0.67097 4 O -0.00011 -0.00519 0.03269 5 O 0.00011 -0.08210 0.38691 6 O -0.01364 0.01120 -0.07177 7 O 0.01367 0.01120 -0.07173 8 O 0.00139 -0.24715 -0.16482 9 O -0.00014 0.06156 0.05427 10 O -0.00529 0.02600 0.03384 11 O 0.00459 0.02525 0.03410 12 O -0.00214 -0.21000 -0.04584 13 O -0.08144 -0.08754 0.04834 14 O -0.00001 0.00935 -0.34729 15 O 0.00003 0.01249 0.39246 16 O -0.47722 0.00573 -0.66900 17 O 0.47723 0.00572 -0.66899 18 O 0.00007 -0.01593 -0.01632 19 O 0.00050 -0.04541 0.35604 20 O -0.05945 -0.00023 -0.04905 21 O 0.05941 -0.00027 -0.04910 22 O -0.00122 -0.01011 -0.18678 23 O -0.00026 -0.01385 -0.05810 24 O -0.02049 0.01085 0.03449 25 O 0.02016 0.01080 0.03491 26 O -0.16634 -0.01383 0.02400 27 O 0.16686 -0.01545 0.02435 28 O 0.00006 -0.03629 -0.36126 29 O 0.00005 -0.00679 0.39886 30 O -0.46358 0.00308 -0.67283 31 O 0.46356 0.00310 -0.67282 32 O 0.00001 0.02231 0.01311 33 O 0.00045 0.09742 0.44618 34 O -0.00595 -0.01423 -0.06680 35 O 0.00594 -0.01420 -0.06683 36 O -0.00087 0.25061 -0.17455 37 O 0.00013 0.00029 0.05695 38 O 0.05428 -0.01056 -0.07250 39 O -0.05443 -0.01000 -0.07270 40 O -0.00232 0.42528 -0.18318 41 O -0.06013 -0.00930 0.09674 42 O 0.06272 -0.00744 0.10459 43 O 0.00002 0.00335 1.52068 44 O 0.00001 -0.00098 1.51227 45 O -0.00000 -0.00107 1.51268 46 Ru 0.00002 0.00695 1.64482 47 Ru -0.00002 0.01403 -2.46602 48 Ru -0.00002 -0.03059 0.12815 49 Ru -0.00021 0.08466 -0.27161 50 Ru 0.00011 -0.16621 -0.12347 51 Ru -0.00011 -0.00178 0.06358 52 Ru 0.00012 0.00345 0.09947 53 Ru 0.00192 0.09393 0.16893 54 Ru 0.00002 0.00248 1.66248 55 Ru -0.00003 -0.00046 -2.43911 56 Ru -0.00009 -0.06426 0.27434 57 Ru -0.00018 -0.02461 -0.24279 58 Ru -0.00053 -0.00687 0.09021 59 Ru -0.00016 0.01612 0.01573 60 Ru -0.00064 -0.03503 0.19697 61 Ru 0.00003 -0.00894 1.65247 62 Ru -0.00001 -0.01548 -2.46080 63 Ru -0.00014 0.06804 0.29622 64 Ru -0.00023 -0.04497 -0.30413 65 Ru 0.00005 0.14850 -0.11075 66 Ru -0.00026 -0.02083 0.08883 67 O 0.00088 0.05544 0.06303 68 Ni 0.00012 -0.08515 0.09143 69 Ni -0.00018 -0.09913 -0.02085 70 O 0.08297 -0.08892 0.04540 71 Ni 0.00090 0.06993 0.05573 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197676 -0.002467 20.149255 ( 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 -0.000727 -0.020880 23.326752 ( 0.0000, 0.0000, 0.0000) 9 O 3.197636 0.010831 22.739044 ( 0.0000, 0.0000, 0.0000) 10 O 1.245523 1.563710 21.416005 ( 0.0000, 0.0000, 0.0000) 11 O 5.149749 1.563798 21.415820 ( 0.0000, 0.0000, 0.0000) 12 O -0.000239 0.044192 25.831875 ( 0.0000, 0.0000, 0.0000) 13 O 4.459270 1.529997 24.773930 ( 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 3.197669 3.103140 20.160338 ( 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 -0.000849 3.067538 23.467573 ( 0.0000, 0.0000, 0.0000) 23 O 3.197734 3.098099 22.593673 ( 0.0000, 0.0000, 0.0000) 24 O 1.236270 4.646148 21.421286 ( 0.0000, 0.0000, 0.0000) 25 O 5.159149 4.646221 21.420966 ( 0.0000, 0.0000, 0.0000) 26 O 4.508640 4.631225 24.790518 ( 0.0000, 0.0000, 0.0000) 27 O 1.885739 4.631235 24.790247 ( 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 3.197640 6.221809 20.164345 ( 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 -0.000329 6.249560 23.366041 ( 0.0000, 0.0000, 0.0000) 37 O 3.197701 6.213739 22.590744 ( 0.0000, 0.0000, 0.0000) 38 O 1.241793 7.773166 21.427372 ( 0.0000, 0.0000, 0.0000) 39 O 5.153460 7.772987 21.427161 ( 0.0000, 0.0000, 0.0000) 40 O -0.000780 6.218820 25.897313 ( 0.0000, 0.0000, 0.0000) 41 O 4.415003 7.771435 24.731960 ( 0.0000, 0.0000, 0.0000) 42 O 1.978721 7.770726 24.731066 ( 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 -0.000113 0.007704 21.411780 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197646 1.517719 21.454996 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196598 -0.077233 25.033107 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000715 1.414282 24.600131 ( 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 -0.000045 3.101465 21.448301 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197715 4.658148 21.411309 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000519 4.856992 24.691848 ( 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 -0.000013 6.208177 21.422910 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197635 7.810645 21.461086 ( 0.0000, 0.0000, 0.0000) 67 O 3.194017 -0.002270 26.712256 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197099 6.163302 24.536541 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197245 3.103171 24.531322 ( 0.0000, 0.0000, 2.8000) 70 O 1.934660 1.530377 24.772655 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000751 7.807245 24.729983 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:43:10 -2.05 +inf -507.839988 3 1 +4.0965 iter: 2 00:44:14 -2.88 -2.93 -507.990226 3 1 +4.3465 iter: 3 00:45:17 -3.32 -2.42 -507.874202 3 1 +4.1009 iter: 4 00:46:21 -3.83 -2.69 -507.799705 3 1 +4.1176 iter: 5 00:47:25 -4.21 -3.16 -507.803786 3 1 +4.1789 iter: 6 00:48:28 -4.38 -3.23 -507.792409 3 1 +4.1706 iter: 7 00:49:31 -4.83 -3.24 -507.794068 3 1 +4.1870 iter: 8 00:50:36 -4.88 -3.28 -507.795245 2 1 +4.1631 iter: 9 00:51:39 -5.00 -3.56 -507.793508 2 1 +4.1834 iter: 10 00:52:43 -4.94 -3.42 -507.796333 2 1 +4.1573 iter: 11 00:53:47 -5.03 -3.65 -507.796586 2 1 +4.1572 iter: 12 00:54:50 -5.50 -3.71 -507.792923 3 1 +4.1551 iter: 13 00:55:54 -5.81 -3.88 -507.794968 3 1 +4.1604 iter: 14 00:56:58 -6.44 -4.06 -507.795110 2 1 +4.1573 iter: 15 00:58:01 -6.56 -3.99 -507.794404 2 1 +4.1634 iter: 16 00:59:06 -6.75 -4.08 -507.794509 2 1 +4.1608 iter: 17 01:00:09 -6.64 -4.25 -507.794885 2 1 +4.1606 iter: 18 01:01:13 -6.36 -4.33 -507.794345 2 1 +4.1597 iter: 19 01:02:17 -6.59 -4.26 -507.794898 2 1 +4.1613 iter: 20 01:03:21 -6.79 -4.51 -507.794916 2 1 +4.1582 iter: 21 01:04:25 -7.12 -4.69 -507.794760 2 1 +4.1600 iter: 22 01:05:30 -7.41 -4.52 -507.794830 2 1 +4.1592 Converged after 22 iterations. Dipole moment: (-56.295813, -47.421775, -0.134470) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.166212) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001688) 1 O ( 0.000000, 0.000000, 0.026936) 2 O ( 0.000000, 0.000000, -0.009519) 3 O ( 0.000000, 0.000000, -0.009518) 4 O ( 0.000000, 0.000000, -0.022060) 5 O ( 0.000000, 0.000000, 0.003550) 6 O ( 0.000000, 0.000000, -0.000723) 7 O ( 0.000000, 0.000000, -0.000722) 8 O ( 0.000000, 0.000000, 0.024519) 9 O ( 0.000000, 0.000000, -0.004671) 10 O ( 0.000000, 0.000000, 0.000908) 11 O ( 0.000000, 0.000000, 0.000913) 12 O ( 0.000000, 0.000000, -0.042622) 13 O ( 0.000000, 0.000000, 0.036735) 14 O ( 0.000000, 0.000000, -0.001065) 15 O ( 0.000000, 0.000000, 0.024623) 16 O ( 0.000000, 0.000000, -0.009674) 17 O ( 0.000000, 0.000000, -0.009673) 18 O ( 0.000000, 0.000000, -0.008428) 19 O ( 0.000000, 0.000000, -0.005314) 20 O ( 0.000000, 0.000000, -0.001243) 21 O ( 0.000000, 0.000000, -0.001242) 22 O ( 0.000000, 0.000000, 0.007666) 23 O ( 0.000000, 0.000000, 0.074899) 24 O ( 0.000000, 0.000000, -0.001230) 25 O ( 0.000000, 0.000000, -0.001228) 26 O ( 0.000000, 0.000000, 0.037337) 27 O ( 0.000000, 0.000000, 0.037319) 28 O ( 0.000000, 0.000000, -0.003148) 29 O ( 0.000000, 0.000000, 0.024792) 30 O ( 0.000000, 0.000000, -0.010667) 31 O ( 0.000000, 0.000000, -0.010667) 32 O ( 0.000000, 0.000000, -0.008377) 33 O ( 0.000000, 0.000000, -0.000375) 34 O ( 0.000000, 0.000000, -0.000415) 35 O ( 0.000000, 0.000000, -0.000415) 36 O ( 0.000000, 0.000000, 0.035896) 37 O ( 0.000000, 0.000000, 0.062289) 38 O ( 0.000000, 0.000000, 0.001715) 39 O ( 0.000000, 0.000000, 0.001723) 40 O ( 0.000000, 0.000000, -0.056741) 41 O ( 0.000000, 0.000000, 0.047803) 42 O ( 0.000000, 0.000000, 0.047839) 43 O ( 0.000000, 0.000000, 0.140208) 44 O ( 0.000000, 0.000000, 0.140945) 45 O ( 0.000000, 0.000000, 0.139439) 46 Ru ( 0.000000, 0.000000, -0.158483) 47 Ru ( 0.000000, 0.000000, 0.580488) 48 Ru ( 0.000000, 0.000000, -0.083641) 49 Ru ( 0.000000, 0.000000, 0.027884) 50 Ru ( 0.000000, 0.000000, 0.006679) 51 Ru ( 0.000000, 0.000000, -0.052254) 52 Ru ( 0.000000, 0.000000, -0.029348) 53 Ru ( 0.000000, 0.000000, -0.353673) 54 Ru ( 0.000000, 0.000000, -0.126716) 55 Ru ( 0.000000, 0.000000, 0.573552) 56 Ru ( 0.000000, 0.000000, -0.080470) 57 Ru ( 0.000000, 0.000000, -0.011081) 58 Ru ( 0.000000, 0.000000, 0.043620) 59 Ru ( 0.000000, 0.000000, -0.078651) 60 Ru ( 0.000000, 0.000000, -0.500537) 61 Ru ( 0.000000, 0.000000, -0.159397) 62 Ru ( 0.000000, 0.000000, 0.576926) 63 Ru ( 0.000000, 0.000000, -0.074126) 64 Ru ( 0.000000, 0.000000, 0.006862) 65 Ru ( 0.000000, 0.000000, 0.126871) 66 Ru ( 0.000000, 0.000000, -0.087979) 67 O ( 0.000000, 0.000000, -0.043742) 68 Ni ( 0.000000, 0.000000, 1.136868) 69 Ni ( 0.000000, 0.000000, 1.335831) 70 O ( 0.000000, 0.000000, 0.036713) 71 Ni ( 0.000000, 0.000000, 0.599104) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +392.651253 Potential: -540.810325 External: +0.000000 XC: -382.002756 Entropy (-ST): -1.532550 Local: +23.133272 -------------------------- Free energy: -508.561105 Extrapolated: -507.794830 Dipole-layer corrected work functions: 5.649179, 6.057150 eV Spin contamination: 2.404763 electrons Fermi level: -5.85316 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.09222 0.30537 -5.80532 0.12754 0 335 -6.02023 0.28055 -5.79220 0.11738 0 336 -5.98901 0.26517 -5.73792 0.08001 0 337 -5.92787 0.22618 -5.71947 0.06934 1 334 -6.01360 0.27754 -5.78328 0.11069 1 335 -5.96520 0.25135 -5.76075 0.09471 1 336 -5.91910 0.21971 -5.72211 0.07080 1 337 -5.89304 0.19946 -5.70087 0.05968 Gap: 0.052 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.02640 -0.35379 1 O 0.00002 0.00309 0.43936 2 O -0.47861 -0.00992 -0.67094 3 O 0.47862 -0.00992 -0.67093 4 O -0.00009 -0.00039 0.06011 5 O 0.00008 -0.08444 0.32028 6 O -0.01420 0.00976 -0.07250 7 O 0.01422 0.00977 -0.07246 8 O -0.00326 -0.01675 0.11630 9 O -0.00003 0.03557 0.05333 10 O -0.04990 -0.04801 0.01590 11 O 0.04959 -0.04881 0.01610 12 O -0.00201 -0.12974 -0.02911 13 O -0.11293 -0.06975 0.02110 14 O -0.00001 0.00984 -0.34391 15 O 0.00002 0.01258 0.39155 16 O -0.47761 0.00654 -0.66893 17 O 0.47762 0.00653 -0.66892 18 O 0.00006 0.00297 0.01630 19 O 0.00049 -0.04460 0.37983 20 O -0.06101 0.00037 -0.04708 21 O 0.06098 0.00032 -0.04712 22 O -0.00016 0.01660 -0.17997 23 O -0.00022 -0.00678 -0.03839 24 O -0.04192 0.05386 0.01605 25 O 0.04123 0.05377 0.01670 26 O -0.17854 0.01282 0.00473 27 O 0.17667 0.01051 0.00554 28 O 0.00006 -0.03965 -0.35985 29 O 0.00004 -0.00790 0.40343 30 O -0.46345 0.00334 -0.67293 31 O 0.46344 0.00335 -0.67293 32 O -0.00005 0.00204 0.01728 33 O 0.00044 0.10377 0.37798 34 O -0.00608 -0.01417 -0.06602 35 O 0.00606 -0.01415 -0.06605 36 O -0.00100 0.07042 0.01292 37 O -0.00009 0.01239 0.05214 38 O 0.12389 -0.00465 -0.12974 39 O -0.12353 -0.00410 -0.12950 40 O 0.00161 0.30343 -0.07916 41 O -0.04733 -0.04746 0.06230 42 O 0.04610 -0.04647 0.06992 43 O 0.00002 0.00293 1.52023 44 O 0.00001 -0.00112 1.51127 45 O -0.00000 -0.00056 1.51209 46 Ru 0.00002 0.00698 1.64516 47 Ru -0.00003 0.01527 -2.46657 48 Ru -0.00002 -0.03585 0.14673 49 Ru -0.00020 0.11307 -0.28731 50 Ru 0.00009 0.01983 0.00037 51 Ru -0.00029 -0.03709 0.02561 52 Ru 0.00069 0.00803 0.09209 53 Ru 0.00012 -0.14112 0.11998 54 Ru 0.00002 0.00252 1.66321 55 Ru -0.00003 -0.00177 -2.43892 56 Ru -0.00007 -0.06884 0.27085 57 Ru -0.00020 -0.05065 -0.25698 58 Ru -0.00057 0.02404 0.04973 59 Ru -0.00014 0.02241 0.00964 60 Ru -0.00032 0.05428 0.11812 61 Ru 0.00002 -0.00899 1.65259 62 Ru -0.00002 -0.01523 -2.46132 63 Ru -0.00012 0.07930 0.30483 64 Ru -0.00021 -0.04773 -0.34846 65 Ru -0.00025 -0.04718 0.01692 66 Ru -0.00006 0.01301 0.06082 67 O 0.00737 0.04162 0.11106 68 Ni 0.00041 -0.03994 0.08387 69 Ni -0.00004 -0.10200 0.03341 70 O 0.11530 -0.06858 0.01692 71 Ni 0.00093 0.04571 -0.24451 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197672 -0.002671 20.150607 ( 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 -0.000704 -0.027762 23.324589 ( 0.0000, 0.0000, 0.0000) 9 O 3.197630 0.012746 22.741355 ( 0.0000, 0.0000, 0.0000) 10 O 1.244944 1.563944 21.416963 ( 0.0000, 0.0000, 0.0000) 11 O 5.150310 1.564005 21.416787 ( 0.0000, 0.0000, 0.0000) 12 O -0.000316 0.037000 25.830622 ( 0.0000, 0.0000, 0.0000) 13 O 4.457336 1.527159 24.776128 ( 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 3.197672 3.102775 20.160155 ( 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 -0.000879 3.067126 23.463574 ( 0.0000, 0.0000, 0.0000) 23 O 3.197725 3.097881 22.592114 ( 0.0000, 0.0000, 0.0000) 24 O 1.235417 4.646781 21.422249 ( 0.0000, 0.0000, 0.0000) 25 O 5.159985 4.646849 21.421947 ( 0.0000, 0.0000, 0.0000) 26 O 4.505393 4.630626 24.791933 ( 0.0000, 0.0000, 0.0000) 27 O 1.888952 4.630597 24.791682 ( 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 3.197640 6.222399 20.164902 ( 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 -0.000356 6.256397 23.362007 ( 0.0000, 0.0000, 0.0000) 37 O 3.197703 6.213542 22.592842 ( 0.0000, 0.0000, 0.0000) 38 O 1.244214 7.772858 21.424397 ( 0.0000, 0.0000, 0.0000) 39 O 5.151043 7.772701 21.424188 ( 0.0000, 0.0000, 0.0000) 40 O -0.000780 6.233189 25.892597 ( 0.0000, 0.0000, 0.0000) 41 O 4.413469 7.771094 24.735034 ( 0.0000, 0.0000, 0.0000) 42 O 1.980260 7.770409 24.734329 ( 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 -0.000111 0.004410 21.408239 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197639 1.517274 21.456565 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196626 -0.077235 25.036626 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000672 1.413138 24.602148 ( 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 -0.000065 3.101590 21.451052 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197709 4.658736 21.411592 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000537 4.859557 24.694870 ( 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 -0.000016 6.210926 21.419899 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197630 7.810410 21.463828 ( 0.0000, 0.0000, 0.0000) 67 O 3.194117 -0.000507 26.715333 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197105 6.160238 24.539712 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197246 3.099819 24.530299 ( 0.0000, 0.0000, 2.8000) 70 O 1.936642 1.527482 24.774808 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000722 7.809312 24.729351 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:07:58 -2.76 +inf -507.834159 3 1 +4.0342 iter: 2 01:09:01 -3.41 -3.01 -508.016047 3 1 +4.3168 iter: 3 01:10:04 -3.65 -2.41 -507.845716 3 1 +4.1593 iter: 4 01:11:08 -4.16 -2.92 -507.807719 3 1 +4.1205 iter: 5 01:12:12 -4.84 -3.38 -507.813748 3 1 +4.1330 iter: 6 01:13:17 -4.99 -3.41 -507.807395 3 1 +4.1453 iter: 7 01:14:20 -5.21 -3.58 -507.807159 2 1 +4.1471 iter: 8 01:15:24 -5.45 -3.59 -507.808464 2 1 +4.1372 iter: 9 01:16:28 -5.62 -3.88 -507.807568 2 1 +4.1509 iter: 10 01:17:32 -5.65 -3.66 -507.808422 2 1 +4.1330 iter: 11 01:18:36 -5.61 -3.95 -507.808856 2 1 +4.1357 iter: 12 01:19:39 -6.12 -4.16 -507.808190 2 1 +4.1366 iter: 13 01:20:43 -6.66 -4.40 -507.808676 2 1 +4.1362 iter: 14 01:21:47 -7.03 -4.30 -507.808294 2 1 +4.1369 iter: 15 01:22:51 -7.00 -4.48 -507.808356 2 1 +4.1373 iter: 16 01:23:54 -6.94 -4.51 -507.808537 2 1 +4.1348 iter: 17 01:24:58 -7.07 -4.51 -507.808493 2 1 +4.1381 iter: 18 01:26:02 -7.12 -4.51 -507.808479 2 1 +4.1372 iter: 19 01:27:06 -7.20 -4.62 -507.809008 2 1 +4.1363 iter: 20 01:28:10 -7.36 -4.50 -507.808622 2 1 +4.1368 iter: 21 01:29:14 -7.61 -4.87 -507.808653 1 1 +4.1372 Converged after 21 iterations. Dipole moment: (-56.292049, -46.427460, -0.132882) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.142491) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001813) 1 O ( 0.000000, 0.000000, 0.026909) 2 O ( 0.000000, 0.000000, -0.009592) 3 O ( 0.000000, 0.000000, -0.009592) 4 O ( 0.000000, 0.000000, -0.022322) 5 O ( 0.000000, 0.000000, 0.003430) 6 O ( 0.000000, 0.000000, -0.000716) 7 O ( 0.000000, 0.000000, -0.000716) 8 O ( 0.000000, 0.000000, 0.021595) 9 O ( 0.000000, 0.000000, -0.004878) 10 O ( 0.000000, 0.000000, 0.000915) 11 O ( 0.000000, 0.000000, 0.000920) 12 O ( 0.000000, 0.000000, -0.037214) 13 O ( 0.000000, 0.000000, 0.036905) 14 O ( 0.000000, 0.000000, -0.000982) 15 O ( 0.000000, 0.000000, 0.024613) 16 O ( 0.000000, 0.000000, -0.009719) 17 O ( 0.000000, 0.000000, -0.009719) 18 O ( 0.000000, 0.000000, -0.008408) 19 O ( 0.000000, 0.000000, -0.004832) 20 O ( 0.000000, 0.000000, -0.001251) 21 O ( 0.000000, 0.000000, -0.001250) 22 O ( 0.000000, 0.000000, 0.009125) 23 O ( 0.000000, 0.000000, 0.073995) 24 O ( 0.000000, 0.000000, -0.001274) 25 O ( 0.000000, 0.000000, -0.001270) 26 O ( 0.000000, 0.000000, 0.037159) 27 O ( 0.000000, 0.000000, 0.037135) 28 O ( 0.000000, 0.000000, -0.003245) 29 O ( 0.000000, 0.000000, 0.024803) 30 O ( 0.000000, 0.000000, -0.010844) 31 O ( 0.000000, 0.000000, -0.010844) 32 O ( 0.000000, 0.000000, -0.008463) 33 O ( 0.000000, 0.000000, -0.000316) 34 O ( 0.000000, 0.000000, -0.000417) 35 O ( 0.000000, 0.000000, -0.000418) 36 O ( 0.000000, 0.000000, 0.033418) 37 O ( 0.000000, 0.000000, 0.062706) 38 O ( 0.000000, 0.000000, 0.001635) 39 O ( 0.000000, 0.000000, 0.001642) 40 O ( 0.000000, 0.000000, -0.052044) 41 O ( 0.000000, 0.000000, 0.046861) 42 O ( 0.000000, 0.000000, 0.046903) 43 O ( 0.000000, 0.000000, 0.140319) 44 O ( 0.000000, 0.000000, 0.141076) 45 O ( 0.000000, 0.000000, 0.139535) 46 Ru ( 0.000000, 0.000000, -0.161464) 47 Ru ( 0.000000, 0.000000, 0.580883) 48 Ru ( 0.000000, 0.000000, -0.083703) 49 Ru ( 0.000000, 0.000000, 0.028845) 50 Ru ( 0.000000, 0.000000, 0.007981) 51 Ru ( 0.000000, 0.000000, -0.056789) 52 Ru ( 0.000000, 0.000000, -0.027340) 53 Ru ( 0.000000, 0.000000, -0.331539) 54 Ru ( 0.000000, 0.000000, -0.125581) 55 Ru ( 0.000000, 0.000000, 0.573821) 56 Ru ( 0.000000, 0.000000, -0.080960) 57 Ru ( 0.000000, 0.000000, -0.010370) 58 Ru ( 0.000000, 0.000000, 0.043610) 59 Ru ( 0.000000, 0.000000, -0.078840) 60 Ru ( 0.000000, 0.000000, -0.486878) 61 Ru ( 0.000000, 0.000000, -0.161364) 62 Ru ( 0.000000, 0.000000, 0.577680) 63 Ru ( 0.000000, 0.000000, -0.074130) 64 Ru ( 0.000000, 0.000000, 0.006188) 65 Ru ( 0.000000, 0.000000, 0.125306) 66 Ru ( 0.000000, 0.000000, -0.086735) 67 O ( 0.000000, 0.000000, -0.042362) 68 Ni ( 0.000000, 0.000000, 1.136872) 69 Ni ( 0.000000, 0.000000, 1.333904) 70 O ( 0.000000, 0.000000, 0.036868) 71 Ni ( 0.000000, 0.000000, 0.535290) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +391.404990 Potential: -539.786835 External: +0.000000 XC: -381.800931 Entropy (-ST): -1.529921 Local: +23.139085 -------------------------- Free energy: -508.573614 Extrapolated: -507.808653 Dipole-layer corrected work functions: 5.649192, 6.052344 eV Spin contamination: 2.351679 electrons Fermi level: -5.85077 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.08846 0.30502 -5.80321 0.12777 0 335 -6.01674 0.28007 -5.79128 0.11850 0 336 -5.98833 0.26610 -5.73501 0.07970 0 337 -5.92483 0.22571 -5.71726 0.06944 1 334 -6.01113 0.27751 -5.78221 0.11168 1 335 -5.96099 0.25022 -5.75862 0.09488 1 336 -5.91484 0.21831 -5.71996 0.07094 1 337 -5.89091 0.19967 -5.69816 0.05952 Gap: 0.054 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.02598 -0.35305 1 O 0.00002 0.00385 0.44253 2 O -0.47865 -0.01010 -0.67096 3 O 0.47866 -0.01011 -0.67095 4 O -0.00007 0.00369 0.05849 5 O 0.00009 -0.08053 0.30929 6 O -0.01474 0.00856 -0.07301 7 O 0.01476 0.00857 -0.07297 8 O -0.00340 0.04328 0.15845 9 O 0.00004 0.01869 0.05244 10 O -0.05320 -0.05830 0.01117 11 O 0.05315 -0.05900 0.01137 12 O -0.00202 -0.12145 -0.00709 13 O -0.06416 -0.06349 0.01533 14 O -0.00001 0.00946 -0.34391 15 O 0.00002 0.01232 0.39039 16 O -0.47758 0.00674 -0.66896 17 O 0.47759 0.00673 -0.66895 18 O 0.00003 0.00975 0.02286 19 O 0.00044 -0.04315 0.38710 20 O -0.06130 0.00079 -0.04675 21 O 0.06127 0.00074 -0.04680 22 O 0.00017 -0.00279 -0.10760 23 O -0.00022 -0.00289 -0.00697 24 O -0.03478 0.04939 0.01116 25 O 0.03389 0.04924 0.01166 26 O -0.09001 0.04484 0.01060 27 O 0.08970 0.04258 0.01172 28 O 0.00006 -0.03841 -0.35893 29 O 0.00004 -0.00872 0.40571 30 O -0.46343 0.00334 -0.67322 31 O 0.46342 0.00335 -0.67322 32 O -0.00007 -0.00738 0.01866 33 O 0.00043 0.10096 0.36427 34 O -0.00713 -0.01371 -0.06587 35 O 0.00711 -0.01370 -0.06590 36 O -0.00158 -0.01933 0.07330 37 O -0.00020 0.00683 0.05337 38 O 0.10755 0.00026 -0.13790 39 O -0.10718 0.00075 -0.13766 40 O 0.00014 0.25837 -0.07579 41 O -0.04444 -0.04332 0.04088 42 O 0.04023 -0.04229 0.04252 43 O 0.00002 0.00285 1.52045 44 O 0.00001 -0.00133 1.51117 45 O -0.00000 -0.00026 1.51209 46 Ru 0.00002 0.00734 1.64452 47 Ru -0.00003 0.01622 -2.46663 48 Ru -0.00002 -0.03840 0.16203 49 Ru -0.00019 0.12677 -0.29194 50 Ru 0.00002 0.07944 0.06120 51 Ru -0.00030 -0.04305 0.00665 52 Ru 0.00071 -0.00504 0.08650 53 Ru -0.00058 -0.18388 0.03659 54 Ru 0.00002 0.00252 1.66250 55 Ru -0.00003 -0.00245 -2.43926 56 Ru -0.00007 -0.06915 0.27411 57 Ru -0.00019 -0.06253 -0.26171 58 Ru -0.00041 0.02866 0.02739 59 Ru -0.00020 0.02209 0.01193 60 Ru -0.00024 0.12006 0.02833 61 Ru 0.00002 -0.00934 1.65187 62 Ru -0.00002 -0.01550 -2.46187 63 Ru -0.00012 0.08361 0.31231 64 Ru -0.00021 -0.05027 -0.36525 65 Ru -0.00032 -0.10073 0.06371 66 Ru 0.00014 0.02706 0.03132 67 O 0.00780 0.03032 0.12133 68 Ni 0.00025 -0.02490 0.06937 69 Ni 0.00003 -0.07810 0.03740 70 O 0.06370 -0.06410 0.01210 71 Ni 0.00048 0.01973 -0.34694 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197661 -0.003017 20.154708 ( 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 -0.000701 -0.042561 23.322656 ( 0.0000, 0.0000, 0.0000) 9 O 3.197620 0.017291 22.747786 ( 0.0000, 0.0000, 0.0000) 10 O 1.242686 1.563440 21.419353 ( 0.0000, 0.0000, 0.0000) 11 O 5.152530 1.563425 21.419202 ( 0.0000, 0.0000, 0.0000) 12 O -0.000538 0.017771 25.828038 ( 0.0000, 0.0000, 0.0000) 13 O 4.452940 1.519449 24.781584 ( 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 3.197677 3.102187 20.160190 ( 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 -0.000946 3.065534 23.454128 ( 0.0000, 0.0000, 0.0000) 23 O 3.197701 3.097405 22.588977 ( 0.0000, 0.0000, 0.0000) 24 O 1.233014 4.648901 21.424646 ( 0.0000, 0.0000, 0.0000) 25 O 5.162327 4.648957 21.424394 ( 0.0000, 0.0000, 0.0000) 26 O 4.498522 4.630625 24.795717 ( 0.0000, 0.0000, 0.0000) 27 O 1.895779 4.630467 24.795540 ( 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 3.197638 6.223508 20.166567 ( 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 -0.000459 6.270607 23.354704 ( 0.0000, 0.0000, 0.0000) 37 O 3.197702 6.213007 22.598790 ( 0.0000, 0.0000, 0.0000) 38 O 1.251246 7.772231 21.414913 ( 0.0000, 0.0000, 0.0000) 39 O 5.144026 7.772132 21.414710 ( 0.0000, 0.0000, 0.0000) 40 O -0.000815 6.271195 25.880127 ( 0.0000, 0.0000, 0.0000) 41 O 4.409183 7.769759 24.742626 ( 0.0000, 0.0000, 0.0000) 42 O 1.984419 7.769143 24.742255 ( 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 -0.000106 -0.001099 21.401936 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197617 1.515439 21.460033 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196703 -0.077618 25.046549 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000592 1.406528 24.605366 ( 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 -0.000114 3.102422 21.457674 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197692 4.660492 21.412525 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000585 4.869201 24.700229 ( 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 -0.000030 6.214957 21.414576 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197623 7.810564 21.470266 ( 0.0000, 0.0000, 0.0000) 67 O 3.194485 0.003965 26.724745 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197121 6.152681 24.548125 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197249 3.091062 24.528397 ( 0.0000, 0.0000, 2.8000) 70 O 1.941079 1.519592 24.780132 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000657 7.814018 24.720236 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:31:43 -1.97 +inf -508.032796 3 1 +3.9844 iter: 2 01:32:47 -2.27 -2.52 -516.256456 3 1 +3.1853 iter: 3 01:33:51 -2.34 -1.66 -507.848052 3 1 +3.7637 iter: 4 01:34:55 -3.02 -2.47 -507.844625 3 1 +3.8527 iter: 5 01:35:59 -3.61 -2.82 -507.846621 3 1 +4.0372 iter: 6 01:37:03 -4.12 -3.00 -507.836544 3 1 +4.0693 iter: 7 01:38:07 -4.32 -3.12 -507.824484 3 1 +4.0841 iter: 8 01:39:10 -4.66 -3.30 -507.824275 2 1 +4.0944 iter: 9 01:40:14 -4.67 -3.33 -507.843098 2 1 +4.0263 iter: 10 01:41:18 -4.76 -3.02 -507.825710 3 1 +4.0968 iter: 11 01:42:22 -4.87 -3.37 -507.822166 3 1 +4.0892 iter: 12 01:43:26 -5.00 -3.42 -507.824109 3 1 +4.0915 iter: 13 01:44:30 -5.14 -3.75 -507.823594 2 1 +4.0855 iter: 14 01:45:34 -5.32 -3.85 -507.823898 2 1 +4.0863 iter: 15 01:46:37 -5.73 -3.93 -507.825792 2 1 +4.0765 iter: 16 01:47:41 -6.12 -3.76 -507.824788 2 1 +4.0903 iter: 17 01:48:45 -6.53 -3.95 -507.824075 2 1 +4.0879 iter: 18 01:49:48 -6.57 -3.99 -507.825153 2 1 +4.0875 iter: 19 01:50:52 -6.44 -4.13 -507.825341 2 1 +4.0859 iter: 20 01:51:55 -6.39 -4.22 -507.825317 2 1 +4.0875 iter: 21 01:52:59 -6.47 -4.37 -507.825925 2 1 +4.0853 iter: 22 01:54:02 -6.61 -4.25 -507.825777 2 1 +4.0914 iter: 23 01:55:05 -6.65 -4.32 -507.825218 2 1 +4.0892 iter: 24 01:56:09 -6.83 -4.24 -507.825859 2 1 +4.0897 iter: 25 01:57:13 -7.03 -4.69 -507.825943 2 1 +4.0895 iter: 26 01:58:16 -7.28 -4.74 -507.825874 2 1 +4.0904 iter: 27 01:59:20 -7.43 -4.68 -507.826020 2 1 +4.0901 Converged after 27 iterations. Dipole moment: (-56.271643, -44.085365, -0.130877) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.097652) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001782) 1 O ( 0.000000, 0.000000, 0.026798) 2 O ( 0.000000, 0.000000, -0.009432) 3 O ( 0.000000, 0.000000, -0.009431) 4 O ( 0.000000, 0.000000, -0.022703) 5 O ( 0.000000, 0.000000, 0.003064) 6 O ( 0.000000, 0.000000, -0.000678) 7 O ( 0.000000, 0.000000, -0.000679) 8 O ( 0.000000, 0.000000, 0.016111) 9 O ( 0.000000, 0.000000, -0.005243) 10 O ( 0.000000, 0.000000, 0.000943) 11 O ( 0.000000, 0.000000, 0.000948) 12 O ( 0.000000, 0.000000, -0.031350) 13 O ( 0.000000, 0.000000, 0.037326) 14 O ( 0.000000, 0.000000, -0.000822) 15 O ( 0.000000, 0.000000, 0.024603) 16 O ( 0.000000, 0.000000, -0.009549) 17 O ( 0.000000, 0.000000, -0.009548) 18 O ( 0.000000, 0.000000, -0.008204) 19 O ( 0.000000, 0.000000, -0.004200) 20 O ( 0.000000, 0.000000, -0.001221) 21 O ( 0.000000, 0.000000, -0.001221) 22 O ( 0.000000, 0.000000, 0.011917) 23 O ( 0.000000, 0.000000, 0.071669) 24 O ( 0.000000, 0.000000, -0.001215) 25 O ( 0.000000, 0.000000, -0.001208) 26 O ( 0.000000, 0.000000, 0.037243) 27 O ( 0.000000, 0.000000, 0.037201) 28 O ( 0.000000, 0.000000, -0.003120) 29 O ( 0.000000, 0.000000, 0.024820) 30 O ( 0.000000, 0.000000, -0.010739) 31 O ( 0.000000, 0.000000, -0.010739) 32 O ( 0.000000, 0.000000, -0.008665) 33 O ( 0.000000, 0.000000, -0.000273) 34 O ( 0.000000, 0.000000, -0.000401) 35 O ( 0.000000, 0.000000, -0.000402) 36 O ( 0.000000, 0.000000, 0.028908) 37 O ( 0.000000, 0.000000, 0.063530) 38 O ( 0.000000, 0.000000, 0.001444) 39 O ( 0.000000, 0.000000, 0.001451) 40 O ( 0.000000, 0.000000, -0.044839) 41 O ( 0.000000, 0.000000, 0.044569) 42 O ( 0.000000, 0.000000, 0.044623) 43 O ( 0.000000, 0.000000, 0.139478) 44 O ( 0.000000, 0.000000, 0.140304) 45 O ( 0.000000, 0.000000, 0.138780) 46 Ru ( 0.000000, 0.000000, -0.159986) 47 Ru ( 0.000000, 0.000000, 0.576813) 48 Ru ( 0.000000, 0.000000, -0.082693) 49 Ru ( 0.000000, 0.000000, 0.029457) 50 Ru ( 0.000000, 0.000000, 0.008345) 51 Ru ( 0.000000, 0.000000, -0.068794) 52 Ru ( 0.000000, 0.000000, -0.023909) 53 Ru ( 0.000000, 0.000000, -0.299793) 54 Ru ( 0.000000, 0.000000, -0.122658) 55 Ru ( 0.000000, 0.000000, 0.570866) 56 Ru ( 0.000000, 0.000000, -0.080080) 57 Ru ( 0.000000, 0.000000, -0.009310) 58 Ru ( 0.000000, 0.000000, 0.047406) 59 Ru ( 0.000000, 0.000000, -0.080758) 60 Ru ( 0.000000, 0.000000, -0.461494) 61 Ru ( 0.000000, 0.000000, -0.159408) 62 Ru ( 0.000000, 0.000000, 0.574171) 63 Ru ( 0.000000, 0.000000, -0.073460) 64 Ru ( 0.000000, 0.000000, 0.005736) 65 Ru ( 0.000000, 0.000000, 0.121378) 66 Ru ( 0.000000, 0.000000, -0.080127) 67 O ( 0.000000, 0.000000, -0.039540) 68 Ni ( 0.000000, 0.000000, 1.128654) 69 Ni ( 0.000000, 0.000000, 1.330458) 70 O ( 0.000000, 0.000000, 0.037256) 71 Ni ( 0.000000, 0.000000, 0.433731) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.995285 Potential: -537.769914 External: +0.000000 XC: -381.437359 Entropy (-ST): -1.525279 Local: +23.148607 -------------------------- Free energy: -508.588660 Extrapolated: -507.826020 Dipole-layer corrected work functions: 5.649143, 6.046213 eV Spin contamination: 2.246956 electrons Fermi level: -5.84768 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.08243 0.30424 -5.79968 0.12742 0 335 -6.01113 0.27893 -5.79160 0.12112 0 336 -5.98941 0.26830 -5.73334 0.08057 0 337 -5.92043 0.22475 -5.71531 0.07007 1 334 -6.00759 0.27730 -5.78179 0.11367 1 335 -5.95376 0.24762 -5.75596 0.09518 1 336 -5.90825 0.21565 -5.71846 0.07183 1 337 -5.88854 0.20025 -5.69666 0.06030 Gap: 0.058 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.02346 -0.35213 1 O 0.00003 0.00567 0.45104 2 O -0.47758 -0.01015 -0.67104 3 O 0.47759 -0.01015 -0.67103 4 O -0.00000 0.01485 0.01232 5 O 0.00012 -0.06811 0.27345 6 O -0.01609 0.00594 -0.07128 7 O 0.01610 0.00596 -0.07125 8 O -0.00105 0.23435 0.19600 9 O -0.00003 -0.05257 0.02968 10 O -0.04199 -0.07476 -0.00407 11 O 0.04233 -0.07495 -0.00444 12 O -0.00187 0.05705 0.05276 13 O 0.05747 -0.00355 -0.02511 14 O -0.00001 0.00834 -0.34326 15 O 0.00002 0.01186 0.38961 16 O -0.47644 0.00692 -0.66903 17 O 0.47646 0.00691 -0.66901 18 O -0.00007 0.01816 0.04005 19 O 0.00032 -0.03877 0.41910 20 O -0.06142 0.00144 -0.04498 21 O 0.06140 0.00139 -0.04502 22 O -0.00075 -0.03641 0.13780 23 O -0.00007 0.00272 0.04676 24 O -0.00185 0.02878 0.00012 25 O 0.00097 0.02861 -0.00019 26 O 0.12143 0.07359 0.02137 27 O -0.12328 0.07490 0.02180 28 O 0.00007 -0.03417 -0.35756 29 O 0.00004 -0.01075 0.41229 30 O -0.46283 0.00323 -0.67365 31 O 0.46282 0.00324 -0.67365 32 O -0.00010 -0.02278 0.01118 33 O 0.00038 0.08744 0.32304 34 O -0.00889 -0.01231 -0.06357 35 O 0.00886 -0.01231 -0.06362 36 O -0.00193 -0.15085 0.20194 37 O -0.00035 0.00633 0.06239 38 O 0.02000 0.01211 -0.07220 39 O -0.02085 0.01233 -0.07130 40 O -0.00074 0.01210 -0.02399 41 O -0.04563 -0.04180 0.03037 42 O 0.04299 -0.04092 0.01879 43 O 0.00001 0.00238 1.52258 44 O 0.00001 -0.00170 1.51232 45 O -0.00000 0.00064 1.51347 46 Ru 0.00002 0.00737 1.64418 47 Ru -0.00003 0.01844 -2.46465 48 Ru -0.00003 -0.04511 0.20107 49 Ru -0.00017 0.15427 -0.29548 50 Ru 0.00001 0.12336 0.13619 51 Ru -0.00023 -0.02644 -0.02785 52 Ru -0.00049 -0.04817 0.11264 53 Ru -0.00215 -0.20534 -0.07562 54 Ru 0.00002 0.00242 1.65986 55 Ru -0.00003 -0.00394 -2.43821 56 Ru -0.00005 -0.06952 0.28613 57 Ru -0.00017 -0.08592 -0.26707 58 Ru -0.00005 0.02056 -0.04725 59 Ru -0.00035 0.01198 0.01307 60 Ru 0.00020 0.21616 -0.09069 61 Ru 0.00002 -0.00917 1.65098 62 Ru -0.00002 -0.01622 -2.46158 63 Ru -0.00013 0.09366 0.33309 64 Ru -0.00020 -0.05473 -0.38903 65 Ru -0.00044 -0.11702 0.09622 66 Ru 0.00046 0.04048 -0.02961 67 O 0.00288 -0.00282 0.10644 68 Ni -0.00053 0.02741 0.03650 69 Ni 0.00001 -0.01619 0.04285 70 O -0.05951 -0.00092 -0.02061 71 Ni -0.00104 -0.03283 -0.51536 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197661 -0.002730 20.155328 ( 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 -0.000749 -0.038288 23.326751 ( 0.0000, 0.0000, 0.0000) 9 O 3.197621 0.016665 22.748207 ( 0.0000, 0.0000, 0.0000) 10 O 1.241673 1.561850 21.419360 ( 0.0000, 0.0000, 0.0000) 11 O 5.153546 1.561830 21.419204 ( 0.0000, 0.0000, 0.0000) 12 O -0.000567 0.017796 25.828873 ( 0.0000, 0.0000, 0.0000) 13 O 4.451873 1.518878 24.780537 ( 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 3.197676 3.102489 20.160857 ( 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 -0.000951 3.065472 23.453128 ( 0.0000, 0.0000, 0.0000) 23 O 3.197699 3.097268 22.589190 ( 0.0000, 0.0000, 0.0000) 24 O 1.232652 4.649813 21.424712 ( 0.0000, 0.0000, 0.0000) 25 O 5.162673 4.649866 21.424460 ( 0.0000, 0.0000, 0.0000) 26 O 4.497138 4.632356 24.795279 ( 0.0000, 0.0000, 0.0000) 27 O 1.897135 4.632198 24.795116 ( 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 3.197636 6.223144 20.166741 ( 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 -0.000491 6.268058 23.357939 ( 0.0000, 0.0000, 0.0000) 37 O 3.197695 6.213457 22.599814 ( 0.0000, 0.0000, 0.0000) 38 O 1.252500 7.772403 21.412930 ( 0.0000, 0.0000, 0.0000) 39 O 5.142765 7.772308 21.412742 ( 0.0000, 0.0000, 0.0000) 40 O -0.000804 6.272361 25.880010 ( 0.0000, 0.0000, 0.0000) 41 O 4.408005 7.768458 24.743103 ( 0.0000, 0.0000, 0.0000) 42 O 1.985545 7.767856 24.742629 ( 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 -0.000106 0.000304 21.404410 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197613 1.514879 21.459934 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196697 -0.077980 25.048637 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000625 1.404693 24.607241 ( 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 -0.000118 3.102866 21.457277 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197686 4.660851 21.412930 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000582 4.870303 24.701687 ( 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 -0.000038 6.213351 21.416643 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197629 7.811111 21.470186 ( 0.0000, 0.0000, 0.0000) 67 O 3.194591 0.004085 26.726556 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197120 6.153257 24.549000 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197248 3.090142 24.529942 ( 0.0000, 0.0000, 2.8000) 70 O 1.942126 1.519082 24.779094 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000663 7.813805 24.710329 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:01:48 -3.11 +inf -507.839257 2 1 +4.1229 iter: 2 02:02:51 -3.90 -3.33 -507.870146 3 1 +3.9802 iter: 3 02:03:55 -4.21 -2.88 -507.837828 2 1 +4.0822 iter: 4 02:04:58 -4.60 -3.02 -507.836799 3 1 +4.1046 iter: 5 02:06:01 -4.99 -3.64 -507.836671 2 1 +4.0910 iter: 6 02:07:04 -5.27 -3.65 -507.834787 2 1 +4.0922 iter: 7 02:08:07 -5.77 -3.90 -507.835220 2 1 +4.0932 iter: 8 02:09:10 -5.92 -3.91 -507.834871 2 1 +4.0850 iter: 9 02:10:12 -5.81 -3.87 -507.834297 2 1 +4.0951 iter: 10 02:11:16 -6.10 -4.12 -507.835091 2 1 +4.0945 iter: 11 02:12:20 -6.22 -4.19 -507.834028 2 1 +4.0973 iter: 12 02:13:23 -6.49 -4.05 -507.834820 2 1 +4.0981 iter: 13 02:14:26 -6.91 -4.54 -507.834894 2 1 +4.0976 iter: 14 02:15:30 -7.29 -4.61 -507.834864 2 1 +4.0980 iter: 15 02:16:33 -7.47 -4.69 -507.834982 2 1 +4.0992 Converged after 15 iterations. Dipole moment: (-56.264524, -44.524566, -0.129358) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.101193) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001828) 1 O ( 0.000000, 0.000000, 0.026765) 2 O ( 0.000000, 0.000000, -0.009499) 3 O ( 0.000000, 0.000000, -0.009498) 4 O ( 0.000000, 0.000000, -0.022705) 5 O ( 0.000000, 0.000000, 0.002989) 6 O ( 0.000000, 0.000000, -0.000677) 7 O ( 0.000000, 0.000000, -0.000678) 8 O ( 0.000000, 0.000000, 0.014235) 9 O ( 0.000000, 0.000000, -0.005604) 10 O ( 0.000000, 0.000000, 0.000947) 11 O ( 0.000000, 0.000000, 0.000952) 12 O ( 0.000000, 0.000000, -0.028014) 13 O ( 0.000000, 0.000000, 0.037963) 14 O ( 0.000000, 0.000000, -0.000854) 15 O ( 0.000000, 0.000000, 0.024590) 16 O ( 0.000000, 0.000000, -0.009613) 17 O ( 0.000000, 0.000000, -0.009613) 18 O ( 0.000000, 0.000000, -0.008161) 19 O ( 0.000000, 0.000000, -0.003980) 20 O ( 0.000000, 0.000000, -0.001213) 21 O ( 0.000000, 0.000000, -0.001213) 22 O ( 0.000000, 0.000000, 0.012539) 23 O ( 0.000000, 0.000000, 0.071348) 24 O ( 0.000000, 0.000000, -0.001123) 25 O ( 0.000000, 0.000000, -0.001116) 26 O ( 0.000000, 0.000000, 0.037764) 27 O ( 0.000000, 0.000000, 0.037716) 28 O ( 0.000000, 0.000000, -0.003101) 29 O ( 0.000000, 0.000000, 0.024780) 30 O ( 0.000000, 0.000000, -0.010825) 31 O ( 0.000000, 0.000000, -0.010825) 32 O ( 0.000000, 0.000000, -0.008632) 33 O ( 0.000000, 0.000000, -0.000195) 34 O ( 0.000000, 0.000000, -0.000417) 35 O ( 0.000000, 0.000000, -0.000418) 36 O ( 0.000000, 0.000000, 0.026843) 37 O ( 0.000000, 0.000000, 0.063732) 38 O ( 0.000000, 0.000000, 0.001489) 39 O ( 0.000000, 0.000000, 0.001496) 40 O ( 0.000000, 0.000000, -0.040777) 41 O ( 0.000000, 0.000000, 0.044261) 42 O ( 0.000000, 0.000000, 0.044306) 43 O ( 0.000000, 0.000000, 0.139885) 44 O ( 0.000000, 0.000000, 0.140714) 45 O ( 0.000000, 0.000000, 0.139215) 46 Ru ( 0.000000, 0.000000, -0.161049) 47 Ru ( 0.000000, 0.000000, 0.577874) 48 Ru ( 0.000000, 0.000000, -0.082935) 49 Ru ( 0.000000, 0.000000, 0.030178) 50 Ru ( 0.000000, 0.000000, 0.008340) 51 Ru ( 0.000000, 0.000000, -0.073708) 52 Ru ( 0.000000, 0.000000, -0.022258) 53 Ru ( 0.000000, 0.000000, -0.279739) 54 Ru ( 0.000000, 0.000000, -0.123378) 55 Ru ( 0.000000, 0.000000, 0.572283) 56 Ru ( 0.000000, 0.000000, -0.079841) 57 Ru ( 0.000000, 0.000000, -0.008637) 58 Ru ( 0.000000, 0.000000, 0.049301) 59 Ru ( 0.000000, 0.000000, -0.081025) 60 Ru ( 0.000000, 0.000000, -0.444812) 61 Ru ( 0.000000, 0.000000, -0.160351) 62 Ru ( 0.000000, 0.000000, 0.575749) 63 Ru ( 0.000000, 0.000000, -0.074039) 64 Ru ( 0.000000, 0.000000, 0.006308) 65 Ru ( 0.000000, 0.000000, 0.120666) 66 Ru ( 0.000000, 0.000000, -0.077992) 67 O ( 0.000000, 0.000000, -0.038820) 68 Ni ( 0.000000, 0.000000, 1.125124) 69 Ni ( 0.000000, 0.000000, 1.331011) 70 O ( 0.000000, 0.000000, 0.037898) 71 Ni ( 0.000000, 0.000000, 0.391663) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.910673 Potential: -537.713136 External: +0.000000 XC: -381.411751 Entropy (-ST): -1.526051 Local: +23.142257 -------------------------- Free energy: -508.598008 Extrapolated: -507.834982 Dipole-layer corrected work functions: 5.649002, 6.041464 eV Spin contamination: 2.200873 electrons Fermi level: -5.84523 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07977 0.30419 -5.79757 0.12768 0 335 -6.00807 0.27865 -5.78917 0.12113 0 336 -5.98727 0.26847 -5.73080 0.08051 0 337 -5.91811 0.22484 -5.71256 0.06990 1 334 -6.00531 0.27738 -5.77889 0.11332 1 335 -5.95309 0.24874 -5.75397 0.09549 1 336 -5.90670 0.21634 -5.71538 0.07147 1 337 -5.88692 0.20091 -5.69226 0.05934 Gap: 0.057 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.02123 -0.35257 1 O 0.00003 0.00566 0.45052 2 O -0.47847 -0.01020 -0.67062 3 O 0.47848 -0.01019 -0.67061 4 O -0.00003 0.02037 -0.00430 5 O 0.00014 -0.06033 0.29093 6 O -0.01665 0.00582 -0.07026 7 O 0.01666 0.00584 -0.07023 8 O -0.00105 0.12260 0.11033 9 O -0.00003 -0.05797 0.02488 10 O -0.01666 -0.04777 -0.00199 11 O 0.01685 -0.04790 -0.00241 12 O -0.00168 -0.02861 0.00910 13 O 0.07525 -0.01635 -0.00336 14 O -0.00001 0.00784 -0.34487 15 O 0.00002 0.01183 0.38922 16 O -0.47732 0.00710 -0.66863 17 O 0.47734 0.00709 -0.66861 18 O -0.00009 0.01276 0.02788 19 O 0.00028 -0.03754 0.41445 20 O -0.06140 0.00135 -0.04530 21 O 0.06138 0.00131 -0.04535 22 O -0.00097 -0.04763 0.13772 23 O -0.00011 -0.00004 0.04255 24 O 0.01204 0.00860 0.00776 25 O -0.01294 0.00839 0.00720 26 O 0.14661 0.05846 0.03289 27 O -0.14819 0.06003 0.03307 28 O 0.00007 -0.03162 -0.35834 29 O 0.00004 -0.01063 0.41133 30 O -0.46398 0.00309 -0.67334 31 O 0.46397 0.00310 -0.67334 32 O -0.00008 -0.02383 0.00898 33 O 0.00034 0.07674 0.33772 34 O -0.01024 -0.01197 -0.06496 35 O 0.01021 -0.01197 -0.06503 36 O -0.00147 -0.09338 0.12363 37 O -0.00038 0.01007 0.05520 38 O -0.01281 0.01226 -0.03264 39 O 0.01197 0.01250 -0.03232 40 O -0.00064 0.07662 -0.06527 41 O -0.03866 -0.02608 0.02959 42 O 0.03684 -0.02497 0.01783 43 O 0.00001 0.00198 1.52140 44 O 0.00001 -0.00173 1.51119 45 O 0.00000 0.00106 1.51212 46 Ru 0.00002 0.00662 1.64561 47 Ru -0.00003 0.01758 -2.46450 48 Ru -0.00003 -0.04427 0.20277 49 Ru -0.00018 0.14672 -0.28945 50 Ru -0.00001 0.04380 0.08905 51 Ru -0.00007 -0.00389 -0.01615 52 Ru -0.00115 -0.05321 0.08174 53 Ru -0.00153 -0.03682 -0.05225 54 Ru 0.00002 0.00250 1.66074 55 Ru -0.00003 -0.00291 -2.43827 56 Ru -0.00004 -0.06826 0.29226 57 Ru -0.00017 -0.07916 -0.26352 58 Ru 0.00001 0.00204 -0.03726 59 Ru -0.00038 0.00230 0.02261 60 Ru -0.00006 0.10533 -0.06214 61 Ru 0.00002 -0.00849 1.65244 62 Ru -0.00002 -0.01645 -2.46234 63 Ru -0.00013 0.09154 0.33468 64 Ru -0.00020 -0.05381 -0.37938 65 Ru -0.00037 -0.03102 0.05733 66 Ru 0.00021 0.02087 -0.02251 67 O 0.00188 0.00198 0.11093 68 Ni -0.00068 0.02462 0.02835 69 Ni -0.00003 0.00578 0.02960 70 O -0.07782 -0.01451 0.00137 71 Ni -0.00130 -0.02273 -0.35345 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197656 -0.001982 20.157376 ( 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 -0.000823 -0.036999 23.333164 ( 0.0000, 0.0000, 0.0000) 9 O 3.197614 0.016088 22.752298 ( 0.0000, 0.0000, 0.0000) 10 O 1.239299 1.558679 21.420306 ( 0.0000, 0.0000, 0.0000) 11 O 5.155912 1.558615 21.420142 ( 0.0000, 0.0000, 0.0000) 12 O -0.000750 0.009234 25.828569 ( 0.0000, 0.0000, 0.0000) 13 O 4.451943 1.514742 24.782148 ( 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 3.197675 3.102903 20.162434 ( 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 -0.001026 3.063090 23.453693 ( 0.0000, 0.0000, 0.0000) 23 O 3.197684 3.096994 22.589394 ( 0.0000, 0.0000, 0.0000) 24 O 1.231722 4.651791 21.426059 ( 0.0000, 0.0000, 0.0000) 25 O 5.163534 4.651829 21.425808 ( 0.0000, 0.0000, 0.0000) 26 O 4.498609 4.635281 24.797944 ( 0.0000, 0.0000, 0.0000) 27 O 1.895541 4.635126 24.797825 ( 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 3.197631 6.222539 20.167924 ( 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 -0.000610 6.269491 23.361772 ( 0.0000, 0.0000, 0.0000) 37 O 3.197677 6.213913 22.605198 ( 0.0000, 0.0000, 0.0000) 38 O 1.256133 7.772675 21.406278 ( 0.0000, 0.0000, 0.0000) 39 O 5.139100 7.772618 21.406118 ( 0.0000, 0.0000, 0.0000) 40 O -0.000815 6.292439 25.872370 ( 0.0000, 0.0000, 0.0000) 41 O 4.404011 7.765969 24.748099 ( 0.0000, 0.0000, 0.0000) 42 O 1.989418 7.765449 24.747314 ( 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 -0.000103 0.000684 21.406373 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197597 1.513515 21.460756 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196683 -0.080328 25.057829 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000671 1.397798 24.607855 ( 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 -0.000143 3.103667 21.458526 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197662 4.661956 21.414343 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000604 4.879647 24.702504 ( 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 -0.000063 6.212648 21.417622 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197637 7.812344 21.472249 ( 0.0000, 0.0000, 0.0000) 67 O 3.194889 0.006230 26.735889 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197100 6.151171 24.554459 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197246 3.085693 24.531198 ( 0.0000, 0.0000, 2.8000) 70 O 1.942009 1.515032 24.780831 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000686 7.815009 24.686511 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:19:01 -2.24 +inf -507.865690 3 1 +4.1149 iter: 2 02:20:05 -3.01 -2.95 -508.335646 3 1 +3.6438 iter: 3 02:21:09 -3.32 -2.28 -507.849581 3 1 +4.0158 iter: 4 02:22:13 -3.96 -2.84 -507.848047 3 1 +4.0786 iter: 5 02:23:16 -4.43 -3.31 -507.848746 3 1 +4.0922 iter: 6 02:24:20 -4.78 -3.45 -507.844379 3 1 +4.0683 iter: 7 02:25:23 -5.12 -3.43 -507.847560 3 1 +4.0880 iter: 8 02:26:27 -5.20 -3.54 -507.847167 3 1 +4.0831 iter: 9 02:27:30 -5.04 -3.59 -507.849065 2 1 +4.1256 iter: 10 02:28:34 -5.10 -3.14 -507.846068 2 1 +4.1017 iter: 11 02:29:38 -5.31 -3.85 -507.846857 2 1 +4.0921 iter: 12 02:30:42 -5.53 -3.93 -507.845603 2 1 +4.0903 iter: 13 02:31:47 -6.04 -4.03 -507.846807 2 1 +4.0989 iter: 14 02:32:50 -6.35 -4.09 -507.846355 2 1 +4.0953 iter: 15 02:33:54 -6.56 -4.25 -507.846437 2 1 +4.0961 iter: 16 02:34:58 -6.48 -4.32 -507.846633 2 1 +4.0949 iter: 17 02:36:02 -6.82 -4.33 -507.846288 2 1 +4.0980 iter: 18 02:37:06 -7.13 -4.29 -507.846773 2 1 +4.0971 iter: 19 02:38:09 -6.98 -4.39 -507.846316 2 1 +4.0974 iter: 20 02:39:13 -7.12 -4.40 -507.846531 2 1 +4.0988 iter: 21 02:40:17 -7.34 -4.55 -507.846576 2 1 +4.0994 iter: 22 02:41:21 -7.17 -4.59 -507.846642 2 1 +4.0987 iter: 23 02:42:24 -7.08 -4.75 -507.846668 2 1 +4.1023 iter: 24 02:43:26 -7.09 -4.56 -507.847070 2 1 +4.1018 iter: 25 02:44:30 -7.44 -4.65 -507.846841 2 1 +4.1023 Converged after 25 iterations. Dipole moment: (-56.233987, -44.072046, -0.126313) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.104714) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001814) 1 O ( 0.000000, 0.000000, 0.026692) 2 O ( 0.000000, 0.000000, -0.009525) 3 O ( 0.000000, 0.000000, -0.009524) 4 O ( 0.000000, 0.000000, -0.022846) 5 O ( 0.000000, 0.000000, 0.002775) 6 O ( 0.000000, 0.000000, -0.000658) 7 O ( 0.000000, 0.000000, -0.000659) 8 O ( 0.000000, 0.000000, 0.010751) 9 O ( 0.000000, 0.000000, -0.006211) 10 O ( 0.000000, 0.000000, 0.000931) 11 O ( 0.000000, 0.000000, 0.000936) 12 O ( 0.000000, 0.000000, -0.025899) 13 O ( 0.000000, 0.000000, 0.039097) 14 O ( 0.000000, 0.000000, -0.000839) 15 O ( 0.000000, 0.000000, 0.024577) 16 O ( 0.000000, 0.000000, -0.009647) 17 O ( 0.000000, 0.000000, -0.009646) 18 O ( 0.000000, 0.000000, -0.008000) 19 O ( 0.000000, 0.000000, -0.003658) 20 O ( 0.000000, 0.000000, -0.001186) 21 O ( 0.000000, 0.000000, -0.001185) 22 O ( 0.000000, 0.000000, 0.013565) 23 O ( 0.000000, 0.000000, 0.070492) 24 O ( 0.000000, 0.000000, -0.000922) 25 O ( 0.000000, 0.000000, -0.000914) 26 O ( 0.000000, 0.000000, 0.037984) 27 O ( 0.000000, 0.000000, 0.037904) 28 O ( 0.000000, 0.000000, -0.002965) 29 O ( 0.000000, 0.000000, 0.024703) 30 O ( 0.000000, 0.000000, -0.010862) 31 O ( 0.000000, 0.000000, -0.010862) 32 O ( 0.000000, 0.000000, -0.008671) 33 O ( 0.000000, 0.000000, -0.000145) 34 O ( 0.000000, 0.000000, -0.000437) 35 O ( 0.000000, 0.000000, -0.000437) 36 O ( 0.000000, 0.000000, 0.024012) 37 O ( 0.000000, 0.000000, 0.064758) 38 O ( 0.000000, 0.000000, 0.001539) 39 O ( 0.000000, 0.000000, 0.001544) 40 O ( 0.000000, 0.000000, -0.034459) 41 O ( 0.000000, 0.000000, 0.043807) 42 O ( 0.000000, 0.000000, 0.043822) 43 O ( 0.000000, 0.000000, 0.139925) 44 O ( 0.000000, 0.000000, 0.140655) 45 O ( 0.000000, 0.000000, 0.139291) 46 Ru ( 0.000000, 0.000000, -0.161572) 47 Ru ( 0.000000, 0.000000, 0.577136) 48 Ru ( 0.000000, 0.000000, -0.082810) 49 Ru ( 0.000000, 0.000000, 0.030971) 50 Ru ( 0.000000, 0.000000, 0.008157) 51 Ru ( 0.000000, 0.000000, -0.083505) 52 Ru ( 0.000000, 0.000000, -0.020359) 53 Ru ( 0.000000, 0.000000, -0.255477) 54 Ru ( 0.000000, 0.000000, -0.124240) 55 Ru ( 0.000000, 0.000000, 0.572109) 56 Ru ( 0.000000, 0.000000, -0.078808) 57 Ru ( 0.000000, 0.000000, -0.007696) 58 Ru ( 0.000000, 0.000000, 0.052021) 59 Ru ( 0.000000, 0.000000, -0.079980) 60 Ru ( 0.000000, 0.000000, -0.413096) 61 Ru ( 0.000000, 0.000000, -0.160864) 62 Ru ( 0.000000, 0.000000, 0.576092) 63 Ru ( 0.000000, 0.000000, -0.074670) 64 Ru ( 0.000000, 0.000000, 0.007388) 65 Ru ( 0.000000, 0.000000, 0.120188) 66 Ru ( 0.000000, 0.000000, -0.074803) 67 O ( 0.000000, 0.000000, -0.037813) 68 Ni ( 0.000000, 0.000000, 1.118569) 69 Ni ( 0.000000, 0.000000, 1.336235) 70 O ( 0.000000, 0.000000, 0.039032) 71 Ni ( 0.000000, 0.000000, 0.329805) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.576785 Potential: -537.406501 External: +0.000000 XC: -381.387826 Entropy (-ST): -1.525970 Local: +23.133686 -------------------------- Free energy: -508.609826 Extrapolated: -507.846841 Dipole-layer corrected work functions: 5.648837, 6.032062 eV Spin contamination: 2.125814 electrons Fermi level: -5.84045 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07469 0.30411 -5.79281 0.12770 0 335 -6.00401 0.27898 -5.78526 0.12181 0 336 -5.98390 0.26920 -5.72792 0.08167 0 337 -5.91362 0.22506 -5.70817 0.07012 1 334 -6.00045 0.27734 -5.77369 0.11301 1 335 -5.94897 0.24916 -5.74983 0.09593 1 336 -5.90237 0.21668 -5.71083 0.07160 1 337 -5.88378 0.20222 -5.68684 0.05903 Gap: 0.054 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.01738 -0.35236 1 O 0.00003 0.00695 0.45516 2 O -0.47832 -0.00965 -0.67013 3 O 0.47834 -0.00964 -0.67012 4 O -0.00004 0.02041 -0.05042 5 O 0.00017 -0.04631 0.30457 6 O -0.01788 0.00578 -0.06940 7 O 0.01791 0.00579 -0.06936 8 O -0.00101 0.02126 -0.03059 9 O 0.00006 -0.07229 0.00206 10 O 0.02767 -0.00839 0.00105 11 O -0.02789 -0.00831 0.00008 12 O -0.00082 -0.10955 -0.10329 13 O 0.08284 -0.01906 0.01432 14 O -0.00001 0.00677 -0.34496 15 O 0.00002 0.01159 0.39115 16 O -0.47709 0.00656 -0.66815 17 O 0.47711 0.00655 -0.66814 18 O -0.00022 0.00378 0.00752 19 O 0.00025 -0.03466 0.42201 20 O -0.06161 0.00122 -0.04533 21 O 0.06160 0.00118 -0.04537 22 O -0.00089 -0.06027 0.13562 23 O -0.00012 -0.00518 0.04495 24 O 0.03216 -0.02459 0.02160 25 O -0.03291 -0.02466 0.02046 26 O 0.16555 0.02914 0.03542 27 O -0.16669 0.03062 0.03616 28 O 0.00007 -0.02732 -0.35788 29 O 0.00004 -0.01182 0.41408 30 O -0.46403 0.00308 -0.67306 31 O 0.46402 0.00309 -0.67305 32 O -0.00012 -0.01535 -0.00084 33 O 0.00027 0.05596 0.34214 34 O -0.01146 -0.01162 -0.06342 35 O 0.01142 -0.01161 -0.06351 36 O -0.00148 -0.03145 -0.00005 37 O -0.00032 0.02091 0.02718 38 O -0.04733 0.01432 0.02593 39 O 0.04653 0.01437 0.02502 40 O -0.00265 -0.03187 -0.07593 41 O -0.00879 -0.00471 0.03125 42 O 0.01459 -0.00206 0.02613 43 O 0.00001 0.00196 1.52186 44 O 0.00001 -0.00207 1.51203 45 O 0.00000 0.00144 1.51237 46 Ru 0.00002 0.00675 1.64660 47 Ru -0.00003 0.01832 -2.46265 48 Ru -0.00005 -0.04377 0.21354 49 Ru -0.00019 0.14321 -0.27765 50 Ru -0.00026 -0.02331 -0.00389 51 Ru 0.00027 0.00791 0.00691 52 Ru -0.00141 -0.03871 0.06935 53 Ru -0.00147 0.15005 0.01856 54 Ru 0.00002 0.00222 1.66000 55 Ru -0.00003 -0.00340 -2.43621 56 Ru -0.00003 -0.06644 0.30514 57 Ru -0.00016 -0.07607 -0.25623 58 Ru -0.00001 -0.02831 -0.01912 59 Ru -0.00036 -0.00325 0.03844 60 Ru -0.00046 -0.00541 0.00362 61 Ru 0.00002 -0.00824 1.65307 62 Ru -0.00002 -0.01667 -2.46200 63 Ru -0.00015 0.08958 0.34758 64 Ru -0.00019 -0.05195 -0.36948 65 Ru -0.00042 0.04748 -0.02584 66 Ru -0.00017 -0.00063 -0.03137 67 O 0.00461 0.00852 0.09896 68 Ni -0.00093 0.04282 0.01252 69 Ni -0.00024 0.04481 0.01841 70 O -0.08460 -0.01656 0.01998 71 Ni -0.00203 -0.01229 -0.08615 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197652 -0.001470 20.157050 ( 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 -0.000856 -0.036743 23.334414 ( 0.0000, 0.0000, 0.0000) 9 O 3.197612 0.014682 22.753912 ( 0.0000, 0.0000, 0.0000) 10 O 1.239089 1.557658 21.420629 ( 0.0000, 0.0000, 0.0000) 11 O 5.156115 1.557580 21.420445 ( 0.0000, 0.0000, 0.0000) 12 O -0.000831 0.005046 25.826464 ( 0.0000, 0.0000, 0.0000) 13 O 4.454428 1.513305 24.783552 ( 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 3.197671 3.103085 20.163108 ( 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 -0.001074 3.061003 23.458011 ( 0.0000, 0.0000, 0.0000) 23 O 3.197676 3.096943 22.590418 ( 0.0000, 0.0000, 0.0000) 24 O 1.232037 4.651874 21.426866 ( 0.0000, 0.0000, 0.0000) 25 O 5.163184 4.651907 21.426596 ( 0.0000, 0.0000, 0.0000) 26 O 4.503770 4.636123 24.800058 ( 0.0000, 0.0000, 0.0000) 27 O 1.890307 4.635997 24.799963 ( 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 3.197627 6.222132 20.168351 ( 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 -0.000675 6.270043 23.362985 ( 0.0000, 0.0000, 0.0000) 37 O 3.197667 6.214190 22.607537 ( 0.0000, 0.0000, 0.0000) 38 O 1.256318 7.772989 21.404771 ( 0.0000, 0.0000, 0.0000) 39 O 5.138889 7.772948 21.404606 ( 0.0000, 0.0000, 0.0000) 40 O -0.000869 6.298637 25.868278 ( 0.0000, 0.0000, 0.0000) 41 O 4.402861 7.765418 24.750572 ( 0.0000, 0.0000, 0.0000) 42 O 1.990653 7.764975 24.749600 ( 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 -0.000106 0.000972 21.406475 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197596 1.513156 21.460985 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196656 -0.081952 25.062273 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000713 1.395950 24.606378 ( 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 -0.000152 3.103452 21.458582 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197648 4.662221 21.415297 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000620 4.884711 24.700918 ( 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 -0.000080 6.212794 21.416962 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197637 7.812843 21.472367 ( 0.0000, 0.0000, 0.0000) 67 O 3.195050 0.007122 26.740773 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197074 6.150905 24.556560 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197242 3.085076 24.531313 ( 0.0000, 0.0000, 2.8000) 70 O 1.939500 1.513679 24.782403 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000731 7.815199 24.678135 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:46:56 -2.95 +inf -507.899761 3 1 +4.1493 iter: 2 02:47:59 -3.10 -2.96 -509.323233 3 1 +4.3005 iter: 3 02:49:01 -3.19 -1.98 -507.847202 3 1 +4.0833 iter: 4 02:50:04 -3.74 -3.04 -507.857809 3 1 +4.1360 iter: 5 02:51:07 -4.34 -3.45 -507.851582 3 1 +4.1130 iter: 6 02:52:09 -4.89 -3.76 -507.850948 2 1 +4.1174 iter: 7 02:53:12 -5.41 -3.73 -507.850842 2 1 +4.1185 iter: 8 02:54:15 -5.35 -3.77 -507.854629 2 1 +4.1042 iter: 9 02:55:18 -5.71 -3.55 -507.851245 2 1 +4.1097 iter: 10 02:56:20 -5.86 -4.07 -507.851837 2 1 +4.1163 iter: 11 02:57:23 -5.97 -4.14 -507.851354 2 1 +4.1104 iter: 12 02:58:26 -6.19 -4.13 -507.851794 2 1 +4.1165 iter: 13 02:59:29 -6.52 -4.39 -507.851467 2 1 +4.1161 iter: 14 03:00:31 -7.14 -4.50 -507.851868 2 1 +4.1157 iter: 15 03:01:34 -7.22 -4.32 -507.851398 2 1 +4.1179 iter: 16 03:02:37 -7.33 -4.44 -507.851678 2 1 +4.1186 iter: 17 03:03:39 -7.19 -4.69 -507.851691 2 1 +4.1182 iter: 18 03:04:42 -7.23 -4.75 -507.851782 2 1 +4.1196 iter: 19 03:05:45 -7.33 -4.85 -507.851585 2 1 +4.1197 iter: 20 03:06:47 -7.56 -4.86 -507.851805 2 1 +4.1203 Converged after 20 iterations. Dipole moment: (-56.212948, -43.690537, -0.125084) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.121608) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001835) 1 O ( 0.000000, 0.000000, 0.026679) 2 O ( 0.000000, 0.000000, -0.009587) 3 O ( 0.000000, 0.000000, -0.009586) 4 O ( 0.000000, 0.000000, -0.022907) 5 O ( 0.000000, 0.000000, 0.002629) 6 O ( 0.000000, 0.000000, -0.000641) 7 O ( 0.000000, 0.000000, -0.000642) 8 O ( 0.000000, 0.000000, 0.009027) 9 O ( 0.000000, 0.000000, -0.006560) 10 O ( 0.000000, 0.000000, 0.000909) 11 O ( 0.000000, 0.000000, 0.000914) 12 O ( 0.000000, 0.000000, -0.021030) 13 O ( 0.000000, 0.000000, 0.039577) 14 O ( 0.000000, 0.000000, -0.000786) 15 O ( 0.000000, 0.000000, 0.024565) 16 O ( 0.000000, 0.000000, -0.009712) 17 O ( 0.000000, 0.000000, -0.009711) 18 O ( 0.000000, 0.000000, -0.007984) 19 O ( 0.000000, 0.000000, -0.003363) 20 O ( 0.000000, 0.000000, -0.001179) 21 O ( 0.000000, 0.000000, -0.001178) 22 O ( 0.000000, 0.000000, 0.013393) 23 O ( 0.000000, 0.000000, 0.070357) 24 O ( 0.000000, 0.000000, -0.000882) 25 O ( 0.000000, 0.000000, -0.000875) 26 O ( 0.000000, 0.000000, 0.037619) 27 O ( 0.000000, 0.000000, 0.037533) 28 O ( 0.000000, 0.000000, -0.002937) 29 O ( 0.000000, 0.000000, 0.024663) 30 O ( 0.000000, 0.000000, -0.010928) 31 O ( 0.000000, 0.000000, -0.010928) 32 O ( 0.000000, 0.000000, -0.008639) 33 O ( 0.000000, 0.000000, -0.000272) 34 O ( 0.000000, 0.000000, -0.000443) 35 O ( 0.000000, 0.000000, -0.000444) 36 O ( 0.000000, 0.000000, 0.022538) 37 O ( 0.000000, 0.000000, 0.065160) 38 O ( 0.000000, 0.000000, 0.001537) 39 O ( 0.000000, 0.000000, 0.001541) 40 O ( 0.000000, 0.000000, -0.029375) 41 O ( 0.000000, 0.000000, 0.044014) 42 O ( 0.000000, 0.000000, 0.044009) 43 O ( 0.000000, 0.000000, 0.139957) 44 O ( 0.000000, 0.000000, 0.140695) 45 O ( 0.000000, 0.000000, 0.139330) 46 Ru ( 0.000000, 0.000000, -0.162865) 47 Ru ( 0.000000, 0.000000, 0.577841) 48 Ru ( 0.000000, 0.000000, -0.083005) 49 Ru ( 0.000000, 0.000000, 0.031625) 50 Ru ( 0.000000, 0.000000, 0.008390) 51 Ru ( 0.000000, 0.000000, -0.087473) 52 Ru ( 0.000000, 0.000000, -0.019980) 53 Ru ( 0.000000, 0.000000, -0.236623) 54 Ru ( 0.000000, 0.000000, -0.125445) 55 Ru ( 0.000000, 0.000000, 0.572884) 56 Ru ( 0.000000, 0.000000, -0.078328) 57 Ru ( 0.000000, 0.000000, -0.007039) 58 Ru ( 0.000000, 0.000000, 0.052587) 59 Ru ( 0.000000, 0.000000, -0.078019) 60 Ru ( 0.000000, 0.000000, -0.394487) 61 Ru ( 0.000000, 0.000000, -0.162108) 62 Ru ( 0.000000, 0.000000, 0.577428) 63 Ru ( 0.000000, 0.000000, -0.075411) 64 Ru ( 0.000000, 0.000000, 0.008075) 65 Ru ( 0.000000, 0.000000, 0.119272) 66 Ru ( 0.000000, 0.000000, -0.074317) 67 O ( 0.000000, 0.000000, -0.037627) 68 Ni ( 0.000000, 0.000000, 1.118962) 69 Ni ( 0.000000, 0.000000, 1.339939) 70 O ( 0.000000, 0.000000, 0.039518) 71 Ni ( 0.000000, 0.000000, 0.294535) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +389.030583 Potential: -537.782652 External: +0.000000 XC: -381.468605 Entropy (-ST): -1.524900 Local: +23.131319 -------------------------- Free energy: -508.614255 Extrapolated: -507.851805 Dipole-layer corrected work functions: 5.648495, 6.027988 eV Spin contamination: 2.077666 electrons Fermi level: -5.83824 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07300 0.30425 -5.79104 0.12804 0 335 -6.00398 0.27996 -5.78328 0.12199 0 336 -5.98214 0.26943 -5.72552 0.08156 0 337 -5.91240 0.22578 -5.70614 0.07022 1 334 -5.99871 0.27756 -5.77072 0.11245 1 335 -5.94670 0.24912 -5.74787 0.09609 1 336 -5.90065 0.21705 -5.70850 0.07153 1 337 -5.88260 0.20304 -5.68329 0.05838 Gap: 0.050 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.01719 -0.35212 1 O 0.00003 0.00696 0.45572 2 O -0.47794 -0.00962 -0.67004 3 O 0.47795 -0.00961 -0.67003 4 O -0.00004 0.01638 -0.04695 5 O 0.00020 -0.04032 0.30275 6 O -0.01784 0.00647 -0.06870 7 O 0.01787 0.00648 -0.06867 8 O -0.00085 -0.00934 -0.07796 9 O 0.00003 -0.06781 -0.00897 10 O 0.03516 0.00484 0.00234 11 O -0.03539 0.00500 0.00126 12 O 0.00077 -0.13397 -0.13441 13 O 0.04752 -0.01968 0.02853 14 O -0.00001 0.00674 -0.34470 15 O 0.00002 0.01173 0.39237 16 O -0.47671 0.00654 -0.66803 17 O 0.47673 0.00653 -0.66802 18 O -0.00028 0.00004 0.00313 19 O 0.00025 -0.03509 0.42675 20 O -0.06178 0.00104 -0.04457 21 O 0.06177 0.00100 -0.04462 22 O 0.00082 -0.05180 0.07026 23 O -0.00013 -0.00918 0.03741 24 O 0.02476 -0.02770 0.02588 25 O -0.02546 -0.02780 0.02464 26 O 0.10439 0.00941 0.03231 27 O -0.10444 0.01106 0.03526 28 O 0.00007 -0.02728 -0.35774 29 O 0.00005 -0.01204 0.41445 30 O -0.46368 0.00306 -0.67301 31 O 0.46366 0.00307 -0.67301 32 O -0.00017 -0.00970 -0.00105 33 O 0.00025 0.04872 0.33844 34 O -0.01184 -0.01204 -0.06225 35 O 0.01180 -0.01203 -0.06235 36 O -0.00174 0.00744 -0.06312 37 O -0.00030 0.02652 0.00850 38 O -0.05071 0.01222 0.04165 39 O 0.05037 0.01221 0.04088 40 O -0.00652 0.00768 -0.07254 41 O 0.00756 -0.00132 0.02399 42 O -0.00065 0.00093 0.02538 43 O 0.00001 0.00177 1.52143 44 O 0.00001 -0.00183 1.51169 45 O 0.00000 0.00134 1.51175 46 Ru 0.00002 0.00645 1.64610 47 Ru -0.00003 0.01797 -2.46192 48 Ru -0.00006 -0.04218 0.21208 49 Ru -0.00020 0.14031 -0.27281 50 Ru -0.00036 -0.05082 -0.02583 51 Ru 0.00033 0.00533 0.02301 52 Ru -0.00045 -0.00919 0.07377 53 Ru -0.00106 0.18740 0.06907 54 Ru 0.00002 0.00233 1.65940 55 Ru -0.00004 -0.00299 -2.43528 56 Ru -0.00003 -0.06636 0.31207 57 Ru -0.00017 -0.07391 -0.25260 58 Ru -0.00014 -0.03045 0.00430 59 Ru -0.00034 -0.00529 0.04298 60 Ru -0.00080 -0.09714 0.05359 61 Ru 0.00002 -0.00799 1.65239 62 Ru -0.00002 -0.01663 -2.46194 63 Ru -0.00015 0.08792 0.35235 64 Ru -0.00019 -0.05061 -0.36725 65 Ru -0.00045 0.05877 -0.04372 66 Ru -0.00037 -0.01239 -0.01378 67 O 0.01123 0.00859 0.09190 68 Ni -0.00050 0.04242 0.00925 69 Ni -0.00028 0.04295 0.02867 70 O -0.04972 -0.01713 0.03415 71 Ni -0.00166 0.00967 0.01674 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197646 -0.000544 20.156138 ( 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 -0.000903 -0.038307 23.334010 ( 0.0000, 0.0000, 0.0000) 9 O 3.197606 0.011889 22.756801 ( 0.0000, 0.0000, 0.0000) 10 O 1.239254 1.556347 21.421425 ( 0.0000, 0.0000, 0.0000) 11 O 5.155931 1.556243 21.421192 ( 0.0000, 0.0000, 0.0000) 12 O -0.000947 -0.005447 25.820378 ( 0.0000, 0.0000, 0.0000) 13 O 4.458589 1.510125 24.787064 ( 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 3.197659 3.103254 20.164158 ( 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 -0.001120 3.056756 23.464853 ( 0.0000, 0.0000, 0.0000) 23 O 3.197660 3.096657 22.592337 ( 0.0000, 0.0000, 0.0000) 24 O 1.232641 4.651642 21.428831 ( 0.0000, 0.0000, 0.0000) 25 O 5.162510 4.651664 21.428513 ( 0.0000, 0.0000, 0.0000) 26 O 4.512706 4.637179 24.804393 ( 0.0000, 0.0000, 0.0000) 27 O 1.881264 4.637122 24.804418 ( 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 3.197618 6.221569 20.169165 ( 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 -0.000820 6.273021 23.362306 ( 0.0000, 0.0000, 0.0000) 37 O 3.197647 6.214971 22.611686 ( 0.0000, 0.0000, 0.0000) 38 O 1.256289 7.773586 21.402483 ( 0.0000, 0.0000, 0.0000) 39 O 5.138877 7.773574 21.402302 ( 0.0000, 0.0000, 0.0000) 40 O -0.001126 6.312206 25.859522 ( 0.0000, 0.0000, 0.0000) 41 O 4.401065 7.764580 24.755554 ( 0.0000, 0.0000, 0.0000) 42 O 1.992711 7.764298 24.754426 ( 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 -0.000116 -0.000045 21.405184 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197597 1.512421 21.462209 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196631 -0.084342 25.071534 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000783 1.395167 24.605471 ( 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 -0.000175 3.102674 21.459647 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197619 4.662694 21.417561 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000667 4.891769 24.699865 ( 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 -0.000114 6.214312 21.414252 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197629 7.813347 21.473109 ( 0.0000, 0.0000, 0.0000) 67 O 3.195598 0.009069 26.750689 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197031 6.150367 24.560770 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197231 3.083992 24.531686 ( 0.0000, 0.0000, 2.8000) 70 O 1.935262 1.510649 24.786272 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000821 7.816341 24.666007 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:09:14 -2.46 +inf -507.900999 3 1 +4.2787 iter: 2 03:10:16 -3.23 -2.90 -508.045277 3 1 +3.8322 iter: 3 03:11:18 -3.46 -2.49 -508.003934 3 1 +4.0616 iter: 4 03:12:21 -3.70 -2.47 -507.868736 3 1 +4.1659 iter: 5 03:13:24 -4.49 -3.25 -507.858795 3 1 +4.1372 iter: 6 03:14:27 -5.01 -3.51 -507.858419 2 1 +4.1359 iter: 7 03:15:29 -5.28 -3.60 -507.857994 2 1 +4.1358 iter: 8 03:16:32 -5.19 -3.69 -507.859596 2 1 +4.1274 iter: 9 03:17:35 -5.38 -3.61 -507.857835 2 1 +4.1542 iter: 10 03:18:38 -5.22 -3.38 -507.857831 3 1 +4.1404 iter: 11 03:19:41 -5.39 -4.04 -507.859287 2 1 +4.1412 iter: 12 03:20:44 -5.81 -3.99 -507.857866 2 1 +4.1364 iter: 13 03:21:48 -6.48 -4.23 -507.858042 2 1 +4.1392 iter: 14 03:22:50 -6.77 -4.29 -507.858382 2 1 +4.1388 iter: 15 03:23:54 -6.91 -4.23 -507.858064 2 1 +4.1430 iter: 16 03:24:56 -6.92 -4.21 -507.858165 2 1 +4.1402 iter: 17 03:26:00 -7.03 -4.38 -507.858514 2 1 +4.1419 iter: 18 03:27:02 -6.94 -4.42 -507.858131 2 1 +4.1420 iter: 19 03:28:05 -6.99 -4.70 -507.858216 2 1 +4.1442 iter: 20 03:29:07 -7.16 -4.74 -507.858425 2 1 +4.1441 iter: 21 03:30:10 -7.42 -4.69 -507.858298 2 1 +4.1454 Converged after 21 iterations. Dipole moment: (-56.167070, -42.502120, -0.122252) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.145865) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001826) 1 O ( 0.000000, 0.000000, 0.026709) 2 O ( 0.000000, 0.000000, -0.009629) 3 O ( 0.000000, 0.000000, -0.009629) 4 O ( 0.000000, 0.000000, -0.023212) 5 O ( 0.000000, 0.000000, 0.002402) 6 O ( 0.000000, 0.000000, -0.000606) 7 O ( 0.000000, 0.000000, -0.000606) 8 O ( 0.000000, 0.000000, 0.007020) 9 O ( 0.000000, 0.000000, -0.006928) 10 O ( 0.000000, 0.000000, 0.000889) 11 O ( 0.000000, 0.000000, 0.000895) 12 O ( 0.000000, 0.000000, -0.014064) 13 O ( 0.000000, 0.000000, 0.039975) 14 O ( 0.000000, 0.000000, -0.000650) 15 O ( 0.000000, 0.000000, 0.024554) 16 O ( 0.000000, 0.000000, -0.009763) 17 O ( 0.000000, 0.000000, -0.009762) 18 O ( 0.000000, 0.000000, -0.008044) 19 O ( 0.000000, 0.000000, -0.002990) 20 O ( 0.000000, 0.000000, -0.001168) 21 O ( 0.000000, 0.000000, -0.001167) 22 O ( 0.000000, 0.000000, 0.013154) 23 O ( 0.000000, 0.000000, 0.070228) 24 O ( 0.000000, 0.000000, -0.000912) 25 O ( 0.000000, 0.000000, -0.000905) 26 O ( 0.000000, 0.000000, 0.036125) 27 O ( 0.000000, 0.000000, 0.036038) 28 O ( 0.000000, 0.000000, -0.002931) 29 O ( 0.000000, 0.000000, 0.024629) 30 O ( 0.000000, 0.000000, -0.010984) 31 O ( 0.000000, 0.000000, -0.010984) 32 O ( 0.000000, 0.000000, -0.008665) 33 O ( 0.000000, 0.000000, -0.000589) 34 O ( 0.000000, 0.000000, -0.000431) 35 O ( 0.000000, 0.000000, -0.000431) 36 O ( 0.000000, 0.000000, 0.021234) 37 O ( 0.000000, 0.000000, 0.065935) 38 O ( 0.000000, 0.000000, 0.001487) 39 O ( 0.000000, 0.000000, 0.001492) 40 O ( 0.000000, 0.000000, -0.023708) 41 O ( 0.000000, 0.000000, 0.044741) 42 O ( 0.000000, 0.000000, 0.044703) 43 O ( 0.000000, 0.000000, 0.140095) 44 O ( 0.000000, 0.000000, 0.140851) 45 O ( 0.000000, 0.000000, 0.139423) 46 Ru ( 0.000000, 0.000000, -0.163411) 47 Ru ( 0.000000, 0.000000, 0.577904) 48 Ru ( 0.000000, 0.000000, -0.082907) 49 Ru ( 0.000000, 0.000000, 0.032453) 50 Ru ( 0.000000, 0.000000, 0.008709) 51 Ru ( 0.000000, 0.000000, -0.091406) 52 Ru ( 0.000000, 0.000000, -0.019676) 53 Ru ( 0.000000, 0.000000, -0.213520) 54 Ru ( 0.000000, 0.000000, -0.125793) 55 Ru ( 0.000000, 0.000000, 0.572565) 56 Ru ( 0.000000, 0.000000, -0.078070) 57 Ru ( 0.000000, 0.000000, -0.006461) 58 Ru ( 0.000000, 0.000000, 0.052339) 59 Ru ( 0.000000, 0.000000, -0.074775) 60 Ru ( 0.000000, 0.000000, -0.376158) 61 Ru ( 0.000000, 0.000000, -0.162646) 62 Ru ( 0.000000, 0.000000, 0.577929) 63 Ru ( 0.000000, 0.000000, -0.076038) 64 Ru ( 0.000000, 0.000000, 0.008290) 65 Ru ( 0.000000, 0.000000, 0.118406) 66 Ru ( 0.000000, 0.000000, -0.075553) 67 O ( 0.000000, 0.000000, -0.037662) 68 Ni ( 0.000000, 0.000000, 1.123536) 69 Ni ( 0.000000, 0.000000, 1.345764) 70 O ( 0.000000, 0.000000, 0.039929) 71 Ni ( 0.000000, 0.000000, 0.254693) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +389.451198 Potential: -538.121543 External: +0.000000 XC: -381.558201 Entropy (-ST): -1.521960 Local: +23.131228 -------------------------- Free energy: -508.619278 Extrapolated: -507.858298 Dipole-layer corrected work functions: 5.648845, 6.019746 eV Spin contamination: 2.019604 electrons Fermi level: -5.83430 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06954 0.30438 -5.78712 0.12806 0 335 -6.00395 0.28170 -5.78047 0.12287 0 336 -5.97959 0.27015 -5.72100 0.08121 0 337 -5.91000 0.22691 -5.70201 0.07011 1 334 -5.99540 0.27785 -5.76613 0.11197 1 335 -5.94179 0.24851 -5.74423 0.09630 1 336 -5.89689 0.21719 -5.70427 0.07137 1 337 -5.88041 0.20443 -5.67808 0.05778 No gap Forces in eV/Ang: 0 O 0.00006 0.01762 -0.35180 1 O 0.00003 0.00675 0.45757 2 O -0.47837 -0.00960 -0.67028 3 O 0.47839 -0.00958 -0.67027 4 O -0.00003 0.00414 -0.02220 5 O 0.00024 -0.03624 0.28996 6 O -0.01767 0.00819 -0.07023 7 O 0.01770 0.00819 -0.07023 8 O -0.00055 0.01746 -0.09632 9 O -0.00021 -0.04578 -0.03812 10 O 0.02903 0.01433 0.00199 11 O -0.02916 0.01471 0.00087 12 O 0.00210 -0.04183 -0.11172 13 O -0.03365 -0.01422 0.04303 14 O -0.00002 0.00650 -0.34439 15 O 0.00002 0.01195 0.39437 16 O -0.47705 0.00654 -0.66815 17 O 0.47707 0.00653 -0.66814 18 O -0.00034 -0.00205 0.00316 19 O 0.00026 -0.03665 0.43822 20 O -0.06228 0.00064 -0.04533 21 O 0.06227 0.00060 -0.04538 22 O 0.00157 -0.00540 -0.04107 23 O -0.00009 -0.01654 0.02794 24 O -0.00184 -0.02083 0.02470 25 O 0.00131 -0.02102 0.02349 26 O -0.04178 -0.01574 0.02094 27 O 0.04467 -0.01156 0.02240 28 O 0.00007 -0.02787 -0.35769 29 O 0.00005 -0.01228 0.41547 30 O -0.46411 0.00305 -0.67323 31 O 0.46409 0.00305 -0.67323 32 O -0.00029 -0.00276 0.00104 33 O 0.00024 0.04315 0.31911 34 O -0.01215 -0.01315 -0.06168 35 O 0.01210 -0.01314 -0.06180 36 O -0.00196 0.02030 -0.10601 37 O -0.00020 0.02674 -0.02788 38 O -0.03782 0.00661 0.05332 39 O 0.03788 0.00650 0.05271 40 O -0.00969 0.04117 -0.07211 41 O 0.04193 0.00458 -0.01349 42 O -0.03656 0.00744 -0.00091 43 O 0.00001 0.00167 1.52124 44 O 0.00001 -0.00160 1.51163 45 O 0.00000 0.00105 1.51148 46 Ru 0.00002 0.00639 1.64527 47 Ru -0.00003 0.01787 -2.46420 48 Ru -0.00007 -0.03885 0.20772 49 Ru -0.00018 0.14218 -0.27132 50 Ru -0.00041 -0.03311 -0.04056 51 Ru 0.00025 -0.00719 0.03076 52 Ru 0.00252 0.02999 0.08689 53 Ru -0.00064 0.11576 0.08781 54 Ru 0.00002 0.00240 1.65856 55 Ru -0.00004 -0.00294 -2.43664 56 Ru -0.00005 -0.06647 0.32338 57 Ru -0.00015 -0.07670 -0.25273 58 Ru -0.00021 -0.02379 0.02862 59 Ru -0.00033 -0.01005 0.03730 60 Ru -0.00100 -0.13098 0.07438 61 Ru 0.00002 -0.00790 1.65134 62 Ru -0.00002 -0.01638 -2.46454 63 Ru -0.00016 0.08537 0.35999 64 Ru -0.00017 -0.04836 -0.37340 65 Ru -0.00047 0.01884 -0.05182 66 Ru -0.00045 -0.01817 0.00173 67 O 0.00830 -0.01386 0.03048 68 Ni 0.00046 0.04329 0.00022 69 Ni -0.00038 0.03216 0.04924 70 O 0.03179 -0.01625 0.04801 71 Ni -0.00074 0.02650 0.09082 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197645 -0.000319 20.155585 ( 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 -0.000919 -0.037862 23.332554 ( 0.0000, 0.0000, 0.0000) 9 O 3.197603 0.010712 22.756492 ( 0.0000, 0.0000, 0.0000) 10 O 1.239739 1.556335 21.421550 ( 0.0000, 0.0000, 0.0000) 11 O 5.155441 1.556234 21.421293 ( 0.0000, 0.0000, 0.0000) 12 O -0.000931 -0.007449 25.817906 ( 0.0000, 0.0000, 0.0000) 13 O 4.458562 1.509477 24.787921 ( 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 3.197652 3.103262 20.164337 ( 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 -0.001105 3.056116 23.465042 ( 0.0000, 0.0000, 0.0000) 23 O 3.197657 3.096343 22.593076 ( 0.0000, 0.0000, 0.0000) 24 O 1.232756 4.651280 21.429465 ( 0.0000, 0.0000, 0.0000) 25 O 5.162377 4.651298 21.429121 ( 0.0000, 0.0000, 0.0000) 26 O 4.513117 4.637338 24.805103 ( 0.0000, 0.0000, 0.0000) 27 O 1.880883 4.637355 24.805162 ( 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 3.197613 6.221424 20.169249 ( 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 -0.000869 6.273292 23.360777 ( 0.0000, 0.0000, 0.0000) 37 O 3.197640 6.215543 22.611790 ( 0.0000, 0.0000, 0.0000) 38 O 1.255670 7.773796 21.402991 ( 0.0000, 0.0000, 0.0000) 39 O 5.139489 7.773784 21.402796 ( 0.0000, 0.0000, 0.0000) 40 O -0.001302 6.313769 25.857380 ( 0.0000, 0.0000, 0.0000) 41 O 4.401364 7.764459 24.755917 ( 0.0000, 0.0000, 0.0000) 42 O 1.992533 7.764245 24.754937 ( 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 -0.000124 -0.000689 21.404574 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197602 1.512227 21.462829 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196662 -0.084254 25.073963 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000805 1.397518 24.607126 ( 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 -0.000180 3.102166 21.460092 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197610 4.662617 21.418486 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000687 4.890474 24.701262 ( 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 -0.000126 6.214866 21.413251 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197621 7.813153 21.473067 ( 0.0000, 0.0000, 0.0000) 67 O 3.195783 0.009076 26.752447 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197031 6.151168 24.561246 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197224 3.084460 24.532633 ( 0.0000, 0.0000, 2.8000) 70 O 1.935243 1.509984 24.787252 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000847 7.816756 24.665360 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:32:37 -3.64 +inf -507.873045 3 1 +4.0971 iter: 2 03:33:39 -3.63 -3.16 -508.347040 2 1 +4.2158 iter: 3 03:34:42 -3.66 -2.23 -507.863502 3 1 +4.2155 iter: 4 03:35:45 -4.31 -3.44 -507.863626 3 1 +4.1605 iter: 5 03:36:47 -4.78 -3.73 -507.862732 2 1 +4.1509 iter: 6 03:37:50 -5.30 -3.85 -507.860777 2 1 +4.1540 iter: 7 03:38:53 -5.98 -3.91 -507.861140 2 1 +4.1555 iter: 8 03:39:56 -6.11 -4.09 -507.861375 2 1 +4.1506 iter: 9 03:40:59 -6.53 -4.22 -507.861297 2 1 +4.1542 iter: 10 03:42:00 -6.67 -4.32 -507.861208 2 1 +4.1523 iter: 11 03:43:03 -6.54 -4.49 -507.861669 2 1 +4.1537 iter: 12 03:44:06 -6.85 -4.37 -507.860857 2 1 +4.1550 iter: 13 03:45:09 -6.93 -4.29 -507.861461 2 1 +4.1550 iter: 14 03:46:12 -7.41 -4.56 -507.861321 2 1 +4.1545 Converged after 14 iterations. Dipole moment: (-56.151246, -42.258028, -0.121195) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.156597) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001852) 1 O ( 0.000000, 0.000000, 0.026671) 2 O ( 0.000000, 0.000000, -0.009645) 3 O ( 0.000000, 0.000000, -0.009644) 4 O ( 0.000000, 0.000000, -0.023290) 5 O ( 0.000000, 0.000000, 0.002291) 6 O ( 0.000000, 0.000000, -0.000596) 7 O ( 0.000000, 0.000000, -0.000596) 8 O ( 0.000000, 0.000000, 0.006181) 9 O ( 0.000000, 0.000000, -0.007197) 10 O ( 0.000000, 0.000000, 0.000864) 11 O ( 0.000000, 0.000000, 0.000870) 12 O ( 0.000000, 0.000000, -0.008890) 13 O ( 0.000000, 0.000000, 0.040183) 14 O ( 0.000000, 0.000000, -0.000606) 15 O ( 0.000000, 0.000000, 0.024491) 16 O ( 0.000000, 0.000000, -0.009783) 17 O ( 0.000000, 0.000000, -0.009783) 18 O ( 0.000000, 0.000000, -0.008068) 19 O ( 0.000000, 0.000000, -0.002764) 20 O ( 0.000000, 0.000000, -0.001167) 21 O ( 0.000000, 0.000000, -0.001166) 22 O ( 0.000000, 0.000000, 0.012978) 23 O ( 0.000000, 0.000000, 0.070165) 24 O ( 0.000000, 0.000000, -0.000946) 25 O ( 0.000000, 0.000000, -0.000940) 26 O ( 0.000000, 0.000000, 0.035828) 27 O ( 0.000000, 0.000000, 0.035749) 28 O ( 0.000000, 0.000000, -0.002942) 29 O ( 0.000000, 0.000000, 0.024573) 30 O ( 0.000000, 0.000000, -0.011012) 31 O ( 0.000000, 0.000000, -0.011013) 32 O ( 0.000000, 0.000000, -0.008629) 33 O ( 0.000000, 0.000000, -0.000611) 34 O ( 0.000000, 0.000000, -0.000428) 35 O ( 0.000000, 0.000000, -0.000429) 36 O ( 0.000000, 0.000000, 0.019983) 37 O ( 0.000000, 0.000000, 0.065942) 38 O ( 0.000000, 0.000000, 0.001467) 39 O ( 0.000000, 0.000000, 0.001473) 40 O ( 0.000000, 0.000000, -0.020650) 41 O ( 0.000000, 0.000000, 0.044762) 42 O ( 0.000000, 0.000000, 0.044723) 43 O ( 0.000000, 0.000000, 0.140186) 44 O ( 0.000000, 0.000000, 0.140998) 45 O ( 0.000000, 0.000000, 0.139522) 46 Ru ( 0.000000, 0.000000, -0.164106) 47 Ru ( 0.000000, 0.000000, 0.578382) 48 Ru ( 0.000000, 0.000000, -0.082843) 49 Ru ( 0.000000, 0.000000, 0.033316) 50 Ru ( 0.000000, 0.000000, 0.008535) 51 Ru ( 0.000000, 0.000000, -0.093149) 52 Ru ( 0.000000, 0.000000, -0.019049) 53 Ru ( 0.000000, 0.000000, -0.196173) 54 Ru ( 0.000000, 0.000000, -0.126167) 55 Ru ( 0.000000, 0.000000, 0.572976) 56 Ru ( 0.000000, 0.000000, -0.078038) 57 Ru ( 0.000000, 0.000000, -0.005924) 58 Ru ( 0.000000, 0.000000, 0.050842) 59 Ru ( 0.000000, 0.000000, -0.073598) 60 Ru ( 0.000000, 0.000000, -0.369337) 61 Ru ( 0.000000, 0.000000, -0.163275) 62 Ru ( 0.000000, 0.000000, 0.578647) 63 Ru ( 0.000000, 0.000000, -0.076419) 64 Ru ( 0.000000, 0.000000, 0.008475) 65 Ru ( 0.000000, 0.000000, 0.117847) 66 Ru ( 0.000000, 0.000000, -0.077014) 67 O ( 0.000000, 0.000000, -0.037235) 68 Ni ( 0.000000, 0.000000, 1.124123) 69 Ni ( 0.000000, 0.000000, 1.346247) 70 O ( 0.000000, 0.000000, 0.040141) 71 Ni ( 0.000000, 0.000000, 0.233629) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +389.262521 Potential: -537.968696 External: +0.000000 XC: -381.526290 Entropy (-ST): -1.520564 Local: +23.131426 -------------------------- Free energy: -508.621603 Extrapolated: -507.861321 Dipole-layer corrected work functions: 5.648060, 6.015755 eV Spin contamination: 1.987536 electrons Fermi level: -5.83191 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06667 0.30425 -5.78494 0.12823 0 335 -6.00181 0.28180 -5.77821 0.12296 0 336 -5.97811 0.27061 -5.71715 0.08031 0 337 -5.90793 0.22713 -5.70004 0.07035 1 334 -5.99290 0.27780 -5.76379 0.11200 1 335 -5.93874 0.24809 -5.74203 0.09643 1 336 -5.89434 0.21707 -5.70200 0.07144 1 337 -5.87844 0.20476 -5.67396 0.05696 Gap: 0.047 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.01817 -0.34936 1 O 0.00003 0.00647 0.45771 2 O -0.47812 -0.00972 -0.66920 3 O 0.47814 -0.00971 -0.66919 4 O -0.00007 -0.00080 -0.00889 5 O 0.00026 -0.03750 0.28864 6 O -0.01746 0.00904 -0.07059 7 O 0.01748 0.00903 -0.07060 8 O -0.00029 0.03816 -0.04806 9 O -0.00024 -0.03887 -0.04045 10 O 0.01811 0.00792 0.00184 11 O -0.01816 0.00832 0.00076 12 O 0.00102 -0.00674 -0.07369 13 O -0.03985 -0.01132 0.05068 14 O -0.00002 0.00638 -0.34312 15 O 0.00003 0.01182 0.39524 16 O -0.47675 0.00669 -0.66708 17 O 0.47677 0.00667 -0.66707 18 O -0.00038 -0.00057 0.00877 19 O 0.00027 -0.03804 0.44373 20 O -0.06239 0.00068 -0.04426 21 O 0.06238 0.00064 -0.04432 22 O 0.00140 -0.00666 -0.02780 23 O -0.00021 -0.01661 0.04269 24 O -0.00891 -0.01556 0.02643 25 O 0.00828 -0.01580 0.02514 26 O -0.04543 -0.01606 0.02215 27 O 0.04719 -0.01155 0.02351 28 O 0.00006 -0.02869 -0.35515 29 O 0.00005 -0.01192 0.41586 30 O -0.46392 0.00302 -0.67218 31 O 0.46390 0.00303 -0.67218 32 O -0.00035 -0.00454 0.00632 33 O 0.00024 0.04396 0.31813 34 O -0.01259 -0.01380 -0.06047 35 O 0.01254 -0.01377 -0.06059 36 O -0.00147 -0.00665 -0.05721 37 O -0.00037 0.01409 -0.02027 38 O -0.02041 0.00367 0.03647 39 O 0.01990 0.00359 0.03555 40 O -0.00840 0.03199 -0.05079 41 O 0.02072 0.01375 -0.01116 42 O -0.01740 0.01561 0.00022 43 O 0.00001 0.00161 1.52306 44 O 0.00001 -0.00149 1.51341 45 O 0.00000 0.00096 1.51323 46 Ru 0.00002 0.00647 1.64623 47 Ru -0.00004 0.01766 -2.46143 48 Ru -0.00007 -0.03818 0.20635 49 Ru -0.00016 0.14449 -0.27148 50 Ru -0.00021 0.00944 -0.03067 51 Ru 0.00002 -0.01393 0.02341 52 Ru 0.00266 0.02817 0.03674 53 Ru -0.00028 0.03834 0.03376 54 Ru 0.00002 0.00236 1.66013 55 Ru -0.00005 -0.00272 -2.43389 56 Ru -0.00006 -0.06605 0.32939 57 Ru -0.00014 -0.07881 -0.25165 58 Ru -0.00009 -0.01090 0.02162 59 Ru -0.00035 -0.01030 0.02913 60 Ru 0.00000 -0.07726 0.01596 61 Ru 0.00002 -0.00792 1.65235 62 Ru -0.00002 -0.01637 -2.46181 63 Ru -0.00016 0.08451 0.36381 64 Ru -0.00016 -0.04810 -0.37756 65 Ru -0.00027 -0.02279 -0.03395 66 Ru -0.00037 -0.00964 -0.00360 67 O 0.00620 -0.01189 0.05549 68 Ni 0.00056 0.03642 -0.00538 69 Ni -0.00056 0.02684 0.05051 70 O 0.03858 -0.01384 0.05609 71 Ni -0.00014 0.02006 0.04387 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197640 0.000114 20.154661 ( 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 -0.000957 -0.035921 23.330310 ( 0.0000, 0.0000, 0.0000) 9 O 3.197592 0.007730 22.755554 ( 0.0000, 0.0000, 0.0000) 10 O 1.240650 1.556060 21.421899 ( 0.0000, 0.0000, 0.0000) 11 O 5.154522 1.555970 21.421574 ( 0.0000, 0.0000, 0.0000) 12 O -0.000920 -0.011799 25.812357 ( 0.0000, 0.0000, 0.0000) 13 O 4.457965 1.507722 24.790723 ( 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 3.197632 3.103332 20.165068 ( 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 -0.001064 3.054387 23.465598 ( 0.0000, 0.0000, 0.0000) 23 O 3.197643 3.095435 22.595581 ( 0.0000, 0.0000, 0.0000) 24 O 1.232707 4.650517 21.431312 ( 0.0000, 0.0000, 0.0000) 25 O 5.162373 4.650521 21.430893 ( 0.0000, 0.0000, 0.0000) 26 O 4.513687 4.637656 24.807167 ( 0.0000, 0.0000, 0.0000) 27 O 1.880367 4.637895 24.807319 ( 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 3.197594 6.220958 20.169705 ( 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 -0.000992 6.273298 23.358098 ( 0.0000, 0.0000, 0.0000) 37 O 3.197617 6.216717 22.612311 ( 0.0000, 0.0000, 0.0000) 38 O 1.254648 7.774259 21.403774 ( 0.0000, 0.0000, 0.0000) 39 O 5.140476 7.774251 21.403532 ( 0.0000, 0.0000, 0.0000) 40 O -0.001760 6.318752 25.852094 ( 0.0000, 0.0000, 0.0000) 41 O 4.401547 7.764423 24.756987 ( 0.0000, 0.0000, 0.0000) 42 O 1.992605 7.764363 24.756420 ( 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 -0.000140 -0.001052 21.403185 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197607 1.511419 21.464360 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196763 -0.083919 25.079245 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000853 1.400997 24.609895 ( 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 -0.000192 3.101249 21.461258 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197583 4.662383 21.420795 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000709 4.888430 24.703132 ( 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 -0.000152 6.214885 21.411083 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197603 7.812869 21.472939 ( 0.0000, 0.0000, 0.0000) 67 O 3.196245 0.009148 26.758183 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197038 6.153066 24.562447 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197196 3.085431 24.535419 ( 0.0000, 0.0000, 2.8000) 70 O 1.935738 1.508166 24.790412 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000894 7.817853 24.661928 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:48:39 -2.98 +inf -507.917016 3 1 +4.2124 iter: 2 03:49:42 -2.70 -2.70 -512.887936 3 1 +3.0651 iter: 3 03:50:45 -2.71 -1.77 -507.786805 3 1 +3.6664 iter: 4 03:51:47 -3.47 -3.01 -507.854625 3 1 +4.0197 iter: 5 03:52:49 -3.78 -3.32 -507.859728 3 1 +4.1061 iter: 6 03:53:52 -4.18 -3.64 -507.864007 3 1 +4.1484 iter: 7 03:54:55 -4.68 -3.72 -507.864385 3 1 +4.1462 iter: 8 03:55:57 -5.10 -3.80 -507.863573 2 1 +4.1552 iter: 9 03:57:00 -5.55 -3.78 -507.864781 2 1 +4.1630 iter: 10 03:58:03 -5.83 -3.97 -507.864183 2 1 +4.1563 iter: 11 03:59:06 -6.00 -4.07 -507.863535 2 1 +4.1591 iter: 12 04:00:09 -6.04 -4.03 -507.865406 2 1 +4.1643 iter: 13 04:01:12 -6.32 -4.07 -507.864308 2 1 +4.1581 iter: 14 04:02:15 -6.61 -4.26 -507.864049 2 1 +4.1626 iter: 15 04:03:17 -6.96 -4.35 -507.864426 2 1 +4.1626 iter: 16 04:04:20 -7.29 -4.48 -507.864303 2 1 +4.1631 iter: 17 04:05:23 -7.52 -4.64 -507.864307 2 1 +4.1639 Converged after 17 iterations. Dipole moment: (-56.112068, -41.856194, -0.119702) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.162779) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001821) 1 O ( 0.000000, 0.000000, 0.026786) 2 O ( 0.000000, 0.000000, -0.009449) 3 O ( 0.000000, 0.000000, -0.009449) 4 O ( 0.000000, 0.000000, -0.023382) 5 O ( 0.000000, 0.000000, 0.002091) 6 O ( 0.000000, 0.000000, -0.000581) 7 O ( 0.000000, 0.000000, -0.000581) 8 O ( 0.000000, 0.000000, 0.005399) 9 O ( 0.000000, 0.000000, -0.007436) 10 O ( 0.000000, 0.000000, 0.000841) 11 O ( 0.000000, 0.000000, 0.000847) 12 O ( 0.000000, 0.000000, -0.002275) 13 O ( 0.000000, 0.000000, 0.040228) 14 O ( 0.000000, 0.000000, -0.000496) 15 O ( 0.000000, 0.000000, 0.024543) 16 O ( 0.000000, 0.000000, -0.009597) 17 O ( 0.000000, 0.000000, -0.009597) 18 O ( 0.000000, 0.000000, -0.008156) 19 O ( 0.000000, 0.000000, -0.002501) 20 O ( 0.000000, 0.000000, -0.001160) 21 O ( 0.000000, 0.000000, -0.001159) 22 O ( 0.000000, 0.000000, 0.012472) 23 O ( 0.000000, 0.000000, 0.069935) 24 O ( 0.000000, 0.000000, -0.000999) 25 O ( 0.000000, 0.000000, -0.000992) 26 O ( 0.000000, 0.000000, 0.035288) 27 O ( 0.000000, 0.000000, 0.035216) 28 O ( 0.000000, 0.000000, -0.002923) 29 O ( 0.000000, 0.000000, 0.024649) 30 O ( 0.000000, 0.000000, -0.010822) 31 O ( 0.000000, 0.000000, -0.010823) 32 O ( 0.000000, 0.000000, -0.008600) 33 O ( 0.000000, 0.000000, -0.000737) 34 O ( 0.000000, 0.000000, -0.000412) 35 O ( 0.000000, 0.000000, -0.000413) 36 O ( 0.000000, 0.000000, 0.018723) 37 O ( 0.000000, 0.000000, 0.065446) 38 O ( 0.000000, 0.000000, 0.001414) 39 O ( 0.000000, 0.000000, 0.001421) 40 O ( 0.000000, 0.000000, -0.017193) 41 O ( 0.000000, 0.000000, 0.044746) 42 O ( 0.000000, 0.000000, 0.044719) 43 O ( 0.000000, 0.000000, 0.138864) 44 O ( 0.000000, 0.000000, 0.139839) 45 O ( 0.000000, 0.000000, 0.138268) 46 Ru ( 0.000000, 0.000000, -0.162092) 47 Ru ( 0.000000, 0.000000, 0.574380) 48 Ru ( 0.000000, 0.000000, -0.081716) 49 Ru ( 0.000000, 0.000000, 0.034167) 50 Ru ( 0.000000, 0.000000, 0.007725) 51 Ru ( 0.000000, 0.000000, -0.094378) 52 Ru ( 0.000000, 0.000000, -0.018336) 53 Ru ( 0.000000, 0.000000, -0.174329) 54 Ru ( 0.000000, 0.000000, -0.124391) 55 Ru ( 0.000000, 0.000000, 0.569216) 56 Ru ( 0.000000, 0.000000, -0.077556) 57 Ru ( 0.000000, 0.000000, -0.005354) 58 Ru ( 0.000000, 0.000000, 0.048351) 59 Ru ( 0.000000, 0.000000, -0.073199) 60 Ru ( 0.000000, 0.000000, -0.363254) 61 Ru ( 0.000000, 0.000000, -0.161308) 62 Ru ( 0.000000, 0.000000, 0.574719) 63 Ru ( 0.000000, 0.000000, -0.076102) 64 Ru ( 0.000000, 0.000000, 0.008363) 65 Ru ( 0.000000, 0.000000, 0.116602) 66 Ru ( 0.000000, 0.000000, -0.079630) 67 O ( 0.000000, 0.000000, -0.036506) 68 Ni ( 0.000000, 0.000000, 1.123352) 69 Ni ( 0.000000, 0.000000, 1.345561) 70 O ( 0.000000, 0.000000, 0.040188) 71 Ni ( 0.000000, 0.000000, 0.213159) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.857725 Potential: -537.641626 External: +0.000000 XC: -381.456864 Entropy (-ST): -1.519293 Local: +23.136105 -------------------------- Free energy: -508.623954 Extrapolated: -507.864307 Dipole-layer corrected work functions: 5.648744, 6.011908 eV Spin contamination: 1.940923 electrons Fermi level: -5.83033 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06423 0.30402 -5.78278 0.12778 0 335 -6.00046 0.28190 -5.77755 0.12368 0 336 -5.97770 0.27121 -5.71409 0.07941 0 337 -5.90664 0.22734 -5.69874 0.07050 1 334 -5.99164 0.27795 -5.76228 0.11205 1 335 -5.93655 0.24770 -5.74093 0.09677 1 336 -5.89282 0.21711 -5.70059 0.07154 1 337 -5.87744 0.20522 -5.67130 0.05645 Gap: 0.049 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.01903 -0.34907 1 O 0.00003 0.00586 0.45670 2 O -0.47795 -0.00981 -0.66957 3 O 0.47797 -0.00979 -0.66955 4 O -0.00011 -0.01051 0.01411 5 O 0.00029 -0.04044 0.27895 6 O -0.01729 0.01035 -0.07193 7 O 0.01728 0.01033 -0.07198 8 O 0.00019 0.05874 0.00436 9 O -0.00031 -0.01337 -0.02521 10 O 0.00103 0.00512 -0.00274 11 O -0.00098 0.00559 -0.00341 12 O -0.00184 0.03790 0.00185 13 O -0.04208 0.00381 0.04243 14 O -0.00002 0.00565 -0.34443 15 O 0.00004 0.01158 0.39614 16 O -0.47648 0.00678 -0.66738 17 O 0.47651 0.00676 -0.66737 18 O -0.00039 0.00016 0.01393 19 O 0.00031 -0.04001 0.45358 20 O -0.06254 0.00058 -0.04495 21 O 0.06251 0.00054 -0.04504 22 O 0.00091 0.01415 -0.00980 23 O -0.00035 -0.02252 0.04823 24 O -0.01464 -0.00797 0.01705 25 O 0.01399 -0.00821 0.01590 26 O -0.05917 -0.01752 0.01149 27 O 0.05921 -0.01393 0.01216 28 O 0.00004 -0.02973 -0.35509 29 O 0.00006 -0.01095 0.41547 30 O -0.46392 0.00300 -0.67251 31 O 0.46390 0.00300 -0.67250 32 O -0.00048 -0.00826 0.00786 33 O 0.00028 0.04430 0.30597 34 O -0.01305 -0.01482 -0.05977 35 O 0.01300 -0.01478 -0.05992 36 O -0.00069 -0.04567 0.00521 37 O -0.00045 -0.00416 -0.01239 38 O -0.00483 -0.00466 0.01747 39 O 0.00355 -0.00457 0.01619 40 O -0.00192 -0.02075 0.02586 41 O 0.00782 0.03203 -0.01385 42 O -0.01071 0.03124 -0.00666 43 O 0.00001 0.00167 1.52246 44 O 0.00001 -0.00127 1.51251 45 O 0.00000 0.00060 1.51236 46 Ru 0.00002 0.00657 1.64548 47 Ru -0.00004 0.01710 -2.46477 48 Ru -0.00007 -0.03547 0.20045 49 Ru -0.00011 0.14998 -0.27786 50 Ru -0.00011 0.03848 -0.00431 51 Ru -0.00021 -0.00663 0.00738 52 Ru 0.00285 0.02549 0.04468 53 Ru 0.00038 -0.05777 -0.03540 54 Ru 0.00002 0.00219 1.65994 55 Ru -0.00006 -0.00243 -2.43709 56 Ru -0.00009 -0.06538 0.34080 57 Ru -0.00011 -0.08398 -0.25765 58 Ru -0.00004 -0.00150 0.00668 59 Ru -0.00033 -0.01928 0.01337 60 Ru 0.00052 0.01514 -0.05025 61 Ru 0.00002 -0.00782 1.65152 62 Ru -0.00002 -0.01606 -2.46475 63 Ru -0.00018 0.08102 0.36874 64 Ru -0.00013 -0.04657 -0.38804 65 Ru -0.00028 -0.04086 0.00350 66 Ru -0.00027 -0.00812 -0.00502 67 O 0.00089 -0.01374 0.00371 68 Ni 0.00105 0.02205 -0.01250 69 Ni -0.00078 0.01490 0.05254 70 O 0.04166 0.00091 0.04658 71 Ni 0.00077 0.00277 -0.02523 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197639 0.000025 20.154326 ( 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 -0.000967 -0.032955 23.329716 ( 0.0000, 0.0000, 0.0000) 9 O 3.197586 0.006506 22.753774 ( 0.0000, 0.0000, 0.0000) 10 O 1.241192 1.556301 21.421649 ( 0.0000, 0.0000, 0.0000) 11 O 5.153982 1.556232 21.421296 ( 0.0000, 0.0000, 0.0000) 12 O -0.000904 -0.009913 25.811424 ( 0.0000, 0.0000, 0.0000) 13 O 4.456574 1.508238 24.791196 ( 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 3.197620 3.103378 20.165327 ( 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 -0.001018 3.054854 23.464815 ( 0.0000, 0.0000, 0.0000) 23 O 3.197638 3.094817 22.597087 ( 0.0000, 0.0000, 0.0000) 24 O 1.232594 4.649983 21.431719 ( 0.0000, 0.0000, 0.0000) 25 O 5.162473 4.649982 21.431259 ( 0.0000, 0.0000, 0.0000) 26 O 4.511700 4.637450 24.806890 ( 0.0000, 0.0000, 0.0000) 27 O 1.882398 4.637815 24.807066 ( 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 3.197582 6.220647 20.169684 ( 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 -0.001014 6.270878 23.357756 ( 0.0000, 0.0000, 0.0000) 37 O 3.197605 6.217086 22.611069 ( 0.0000, 0.0000, 0.0000) 38 O 1.253633 7.774318 21.405499 ( 0.0000, 0.0000, 0.0000) 39 O 5.141466 7.774303 21.405220 ( 0.0000, 0.0000, 0.0000) 40 O -0.001906 6.314734 25.853144 ( 0.0000, 0.0000, 0.0000) 41 O 4.402353 7.765071 24.755638 ( 0.0000, 0.0000, 0.0000) 42 O 1.991813 7.765021 24.755328 ( 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 -0.000147 -0.000263 21.403407 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197608 1.511355 21.464601 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196836 -0.082925 25.079387 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000859 1.403028 24.610930 ( 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 -0.000189 3.100902 21.461076 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197575 4.661777 21.421453 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000699 4.885083 24.703426 ( 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 -0.000159 6.213959 21.411338 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197593 7.812473 21.472174 ( 0.0000, 0.0000, 0.0000) 67 O 3.196328 0.008298 26.757860 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197063 6.154914 24.561250 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197175 3.086957 24.537466 ( 0.0000, 0.0000, 2.8000) 70 O 1.937088 1.508610 24.791016 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000891 7.817734 24.663242 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:07:48 -3.50 +inf -507.862424 3 1 +4.1396 iter: 2 04:08:51 -4.10 -3.54 -507.913239 3 1 +4.1366 iter: 3 04:09:52 -4.45 -2.85 -507.866189 3 1 +4.1913 iter: 4 04:10:55 -4.93 -3.35 -507.865524 3 1 +4.1668 iter: 5 04:11:58 -5.61 -3.84 -507.865085 2 1 +4.1672 iter: 6 04:13:01 -5.84 -4.05 -507.864777 2 1 +4.1686 iter: 7 04:14:03 -6.19 -4.13 -507.864572 2 1 +4.1697 iter: 8 04:15:07 -6.28 -4.09 -507.867344 2 1 +4.1677 iter: 9 04:16:10 -6.13 -3.72 -507.864820 2 1 +4.1711 iter: 10 04:17:13 -6.30 -4.23 -507.864829 2 1 +4.1659 iter: 11 04:18:16 -6.47 -4.21 -507.865028 2 1 +4.1715 iter: 12 04:19:19 -6.76 -4.59 -507.865012 2 1 +4.1721 iter: 13 04:20:20 -7.16 -4.74 -507.864953 2 1 +4.1724 iter: 14 04:21:24 -7.53 -4.78 -507.865289 2 1 +4.1721 Converged after 14 iterations. Dipole moment: (-56.105615, -42.211139, -0.120368) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.172763) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001836) 1 O ( 0.000000, 0.000000, 0.026746) 2 O ( 0.000000, 0.000000, -0.009575) 3 O ( 0.000000, 0.000000, -0.009574) 4 O ( 0.000000, 0.000000, -0.023414) 5 O ( 0.000000, 0.000000, 0.002001) 6 O ( 0.000000, 0.000000, -0.000571) 7 O ( 0.000000, 0.000000, -0.000571) 8 O ( 0.000000, 0.000000, 0.005169) 9 O ( 0.000000, 0.000000, -0.007638) 10 O ( 0.000000, 0.000000, 0.000780) 11 O ( 0.000000, 0.000000, 0.000787) 12 O ( 0.000000, 0.000000, 0.002405) 13 O ( 0.000000, 0.000000, 0.040334) 14 O ( 0.000000, 0.000000, -0.000432) 15 O ( 0.000000, 0.000000, 0.024488) 16 O ( 0.000000, 0.000000, -0.009728) 17 O ( 0.000000, 0.000000, -0.009728) 18 O ( 0.000000, 0.000000, -0.008261) 19 O ( 0.000000, 0.000000, -0.002314) 20 O ( 0.000000, 0.000000, -0.001147) 21 O ( 0.000000, 0.000000, -0.001146) 22 O ( 0.000000, 0.000000, 0.012076) 23 O ( 0.000000, 0.000000, 0.070145) 24 O ( 0.000000, 0.000000, -0.001080) 25 O ( 0.000000, 0.000000, -0.001073) 26 O ( 0.000000, 0.000000, 0.035368) 27 O ( 0.000000, 0.000000, 0.035292) 28 O ( 0.000000, 0.000000, -0.002947) 29 O ( 0.000000, 0.000000, 0.024596) 30 O ( 0.000000, 0.000000, -0.010960) 31 O ( 0.000000, 0.000000, -0.010961) 32 O ( 0.000000, 0.000000, -0.008574) 33 O ( 0.000000, 0.000000, -0.000766) 34 O ( 0.000000, 0.000000, -0.000398) 35 O ( 0.000000, 0.000000, -0.000398) 36 O ( 0.000000, 0.000000, 0.017914) 37 O ( 0.000000, 0.000000, 0.065062) 38 O ( 0.000000, 0.000000, 0.001379) 39 O ( 0.000000, 0.000000, 0.001387) 40 O ( 0.000000, 0.000000, -0.015582) 41 O ( 0.000000, 0.000000, 0.044771) 42 O ( 0.000000, 0.000000, 0.044757) 43 O ( 0.000000, 0.000000, 0.139645) 44 O ( 0.000000, 0.000000, 0.140691) 45 O ( 0.000000, 0.000000, 0.139059) 46 Ru ( 0.000000, 0.000000, -0.162980) 47 Ru ( 0.000000, 0.000000, 0.575999) 48 Ru ( 0.000000, 0.000000, -0.081775) 49 Ru ( 0.000000, 0.000000, 0.035372) 50 Ru ( 0.000000, 0.000000, 0.006661) 51 Ru ( 0.000000, 0.000000, -0.093892) 52 Ru ( 0.000000, 0.000000, -0.017979) 53 Ru ( 0.000000, 0.000000, -0.157039) 54 Ru ( 0.000000, 0.000000, -0.125010) 55 Ru ( 0.000000, 0.000000, 0.570823) 56 Ru ( 0.000000, 0.000000, -0.077822) 57 Ru ( 0.000000, 0.000000, -0.004709) 58 Ru ( 0.000000, 0.000000, 0.045200) 59 Ru ( 0.000000, 0.000000, -0.073125) 60 Ru ( 0.000000, 0.000000, -0.360791) 61 Ru ( 0.000000, 0.000000, -0.162213) 62 Ru ( 0.000000, 0.000000, 0.576432) 63 Ru ( 0.000000, 0.000000, -0.076441) 64 Ru ( 0.000000, 0.000000, 0.008615) 65 Ru ( 0.000000, 0.000000, 0.116105) 66 Ru ( 0.000000, 0.000000, -0.081896) 67 O ( 0.000000, 0.000000, -0.036162) 68 Ni ( 0.000000, 0.000000, 1.122661) 69 Ni ( 0.000000, 0.000000, 1.344504) 70 O ( 0.000000, 0.000000, 0.040291) 71 Ni ( 0.000000, 0.000000, 0.200699) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.591353 Potential: -537.417801 External: +0.000000 XC: -381.415781 Entropy (-ST): -1.519197 Local: +23.136539 -------------------------- Free energy: -508.624888 Extrapolated: -507.865289 Dipole-layer corrected work functions: 5.647707, 6.012893 eV Spin contamination: 1.919804 electrons Fermi level: -5.83030 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06395 0.30395 -5.78331 0.12821 0 335 -5.99980 0.28163 -5.77708 0.12333 0 336 -5.97771 0.27122 -5.71286 0.07869 0 337 -5.90663 0.22736 -5.69911 0.07073 1 334 -5.99166 0.27797 -5.76197 0.11184 1 335 -5.93655 0.24772 -5.74111 0.09690 1 336 -5.89322 0.21743 -5.70062 0.07157 1 337 -5.87713 0.20500 -5.66990 0.05581 Gap: 0.048 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.01898 -0.34829 1 O 0.00003 0.00548 0.45618 2 O -0.47731 -0.00969 -0.66897 3 O 0.47733 -0.00968 -0.66895 4 O -0.00014 -0.01137 0.01656 5 O 0.00030 -0.04216 0.28633 6 O -0.01709 0.01070 -0.07091 7 O 0.01707 0.01067 -0.07098 8 O -0.00001 0.01010 0.02751 9 O -0.00017 -0.00177 -0.01483 10 O -0.00138 0.00684 -0.00505 11 O 0.00141 0.00723 -0.00529 12 O -0.00178 0.01650 0.01925 13 O -0.02012 0.00680 0.03471 14 O -0.00002 0.00560 -0.34315 15 O 0.00004 0.01155 0.39784 16 O -0.47587 0.00676 -0.66679 17 O 0.47590 0.00675 -0.66678 18 O -0.00039 0.00042 0.01183 19 O 0.00035 -0.04079 0.45070 20 O -0.06212 0.00027 -0.04451 21 O 0.06208 0.00023 -0.04462 22 O 0.00112 0.00443 0.00781 23 O -0.00044 -0.02589 0.04654 24 O -0.00787 -0.00696 0.01209 25 O 0.00724 -0.00719 0.01123 26 O -0.02146 -0.01805 0.01152 27 O 0.01969 -0.01457 0.01311 28 O 0.00004 -0.02997 -0.35476 29 O 0.00007 -0.01029 0.41600 30 O -0.46326 0.00288 -0.67181 31 O 0.46324 0.00288 -0.67180 32 O -0.00055 -0.00983 0.00585 33 O 0.00031 0.04541 0.31548 34 O -0.01293 -0.01508 -0.05859 35 O 0.01287 -0.01502 -0.05874 36 O -0.00093 -0.02637 0.02917 37 O -0.00049 -0.01077 -0.00171 38 O -0.00595 -0.00728 0.00901 39 O 0.00411 -0.00695 0.00739 40 O -0.00382 0.00829 -0.00141 41 O -0.00649 0.03553 0.00164 42 O 0.00482 0.03368 0.00655 43 O 0.00001 0.00182 1.52285 44 O 0.00001 -0.00113 1.51279 45 O 0.00000 0.00034 1.51269 46 Ru 0.00002 0.00653 1.64518 47 Ru -0.00005 0.01685 -2.46106 48 Ru -0.00007 -0.03415 0.20154 49 Ru -0.00008 0.15153 -0.27739 50 Ru -0.00017 0.02107 0.00289 51 Ru -0.00021 -0.00525 0.00384 52 Ru 0.00141 0.01239 0.02531 53 Ru 0.00054 -0.06229 -0.05255 54 Ru 0.00002 0.00241 1.66008 55 Ru -0.00006 -0.00219 -2.43348 56 Ru -0.00011 -0.06464 0.34518 57 Ru -0.00008 -0.08530 -0.25695 58 Ru -0.00003 -0.00076 0.00197 59 Ru -0.00027 -0.01876 0.00916 60 Ru -0.00001 0.04946 -0.04590 61 Ru 0.00002 -0.00802 1.65142 62 Ru -0.00003 -0.01610 -2.46057 63 Ru -0.00020 0.07833 0.37041 64 Ru -0.00011 -0.04645 -0.38383 65 Ru -0.00039 -0.01836 0.01207 66 Ru -0.00029 -0.00156 0.00212 67 O 0.00117 -0.02003 0.03360 68 Ni 0.00090 0.01769 -0.00313 69 Ni -0.00067 0.00600 0.04724 70 O 0.01980 0.00496 0.03855 71 Ni 0.00031 -0.00711 -0.03828 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197633 -0.000078 20.154312 ( 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 -0.000985 -0.031214 23.329246 ( 0.0000, 0.0000, 0.0000) 9 O 3.197575 0.004979 22.752849 ( 0.0000, 0.0000, 0.0000) 10 O 1.241611 1.556368 21.421635 ( 0.0000, 0.0000, 0.0000) 11 O 5.153561 1.556317 21.421242 ( 0.0000, 0.0000, 0.0000) 12 O -0.000950 -0.011043 25.809346 ( 0.0000, 0.0000, 0.0000) 13 O 4.455644 1.507745 24.793384 ( 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 3.197600 3.103424 20.166001 ( 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 -0.000970 3.054387 23.465255 ( 0.0000, 0.0000, 0.0000) 23 O 3.197621 3.093719 22.599483 ( 0.0000, 0.0000, 0.0000) 24 O 1.232335 4.649417 21.432855 ( 0.0000, 0.0000, 0.0000) 25 O 5.162692 4.649403 21.432334 ( 0.0000, 0.0000, 0.0000) 26 O 4.511116 4.637067 24.808074 ( 0.0000, 0.0000, 0.0000) 27 O 1.882975 4.637624 24.808326 ( 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 3.197559 6.220150 20.170032 ( 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 -0.001090 6.269818 23.357177 ( 0.0000, 0.0000, 0.0000) 37 O 3.197582 6.217403 22.611066 ( 0.0000, 0.0000, 0.0000) 38 O 1.252883 7.774347 21.406343 ( 0.0000, 0.0000, 0.0000) 39 O 5.142155 7.774340 21.406002 ( 0.0000, 0.0000, 0.0000) 40 O -0.002180 6.316505 25.851309 ( 0.0000, 0.0000, 0.0000) 41 O 4.402547 7.766027 24.755893 ( 0.0000, 0.0000, 0.0000) 42 O 1.991664 7.766000 24.755914 ( 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 -0.000159 0.000254 21.402931 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197605 1.510936 21.465361 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196932 -0.082301 25.082857 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000867 1.403059 24.610860 ( 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 -0.000195 3.100417 21.461605 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197556 4.661085 21.422766 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000708 4.885002 24.702909 ( 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 -0.000182 6.213356 21.410741 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197576 7.812182 21.472072 ( 0.0000, 0.0000, 0.0000) 67 O 3.196560 0.007773 26.760651 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197093 6.156369 24.561515 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197144 3.087744 24.540102 ( 0.0000, 0.0000, 2.8000) 70 O 1.937961 1.508037 24.793467 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000900 7.818068 24.660904 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:23:49 -3.32 +inf -508.380409 3 1 +4.2060 iter: 2 04:24:52 -1.75 -2.22 -559.889839 36 1 +4.6575 iter: 3 04:25:55 -1.91 -1.32 -508.258894 35 1 +2.7739 iter: 4 04:26:58 -2.53 -2.21 -507.866059 4 1 +3.7475 iter: 5 04:28:00 -3.11 -2.87 -507.887807 3 1 +3.9583 iter: 6 04:29:03 -3.48 -2.90 -507.869277 2 1 +4.0920 iter: 7 04:30:07 -3.77 -3.34 -507.861481 3 1 +4.1311 iter: 8 04:31:08 -4.42 -3.42 -507.869881 3 1 +4.1574 iter: 9 04:32:12 -4.98 -3.51 -507.867126 3 1 +4.1612 iter: 10 04:33:15 -5.33 -3.79 -507.865609 2 1 +4.1654 iter: 11 04:34:18 -5.79 -4.03 -507.866111 2 1 +4.1640 iter: 12 04:35:20 -6.14 -3.94 -507.865754 2 1 +4.1713 iter: 13 04:36:23 -6.36 -4.17 -507.864947 2 1 +4.1691 iter: 14 04:37:26 -6.45 -4.29 -507.865453 2 1 +4.1718 iter: 15 04:38:29 -6.82 -4.34 -507.865014 2 1 +4.1730 iter: 16 04:39:32 -7.05 -4.48 -507.865107 2 1 +4.1747 iter: 17 04:40:35 -7.34 -4.58 -507.865443 2 1 +4.1719 iter: 18 04:41:38 -7.36 -4.36 -507.865181 2 1 +4.1750 iter: 19 04:42:41 -7.57 -4.69 -507.865034 2 1 +4.1754 Converged after 19 iterations. Dipole moment: (-56.081922, -42.166153, -0.118192) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.172648) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001787) 1 O ( 0.000000, 0.000000, 0.026687) 2 O ( 0.000000, 0.000000, -0.009365) 3 O ( 0.000000, 0.000000, -0.009364) 4 O ( 0.000000, 0.000000, -0.023160) 5 O ( 0.000000, 0.000000, 0.001860) 6 O ( 0.000000, 0.000000, -0.000575) 7 O ( 0.000000, 0.000000, -0.000575) 8 O ( 0.000000, 0.000000, 0.005037) 9 O ( 0.000000, 0.000000, -0.007744) 10 O ( 0.000000, 0.000000, 0.000720) 11 O ( 0.000000, 0.000000, 0.000729) 12 O ( 0.000000, 0.000000, 0.006078) 13 O ( 0.000000, 0.000000, 0.040319) 14 O ( 0.000000, 0.000000, -0.000315) 15 O ( 0.000000, 0.000000, 0.024432) 16 O ( 0.000000, 0.000000, -0.009527) 17 O ( 0.000000, 0.000000, -0.009527) 18 O ( 0.000000, 0.000000, -0.008258) 19 O ( 0.000000, 0.000000, -0.002135) 20 O ( 0.000000, 0.000000, -0.001139) 21 O ( 0.000000, 0.000000, -0.001138) 22 O ( 0.000000, 0.000000, 0.011546) 23 O ( 0.000000, 0.000000, 0.070131) 24 O ( 0.000000, 0.000000, -0.001125) 25 O ( 0.000000, 0.000000, -0.001117) 26 O ( 0.000000, 0.000000, 0.035517) 27 O ( 0.000000, 0.000000, 0.035423) 28 O ( 0.000000, 0.000000, -0.002898) 29 O ( 0.000000, 0.000000, 0.024534) 30 O ( 0.000000, 0.000000, -0.010747) 31 O ( 0.000000, 0.000000, -0.010747) 32 O ( 0.000000, 0.000000, -0.008447) 33 O ( 0.000000, 0.000000, -0.000811) 34 O ( 0.000000, 0.000000, -0.000398) 35 O ( 0.000000, 0.000000, -0.000398) 36 O ( 0.000000, 0.000000, 0.017113) 37 O ( 0.000000, 0.000000, 0.064355) 38 O ( 0.000000, 0.000000, 0.001345) 39 O ( 0.000000, 0.000000, 0.001354) 40 O ( 0.000000, 0.000000, -0.014366) 41 O ( 0.000000, 0.000000, 0.044588) 42 O ( 0.000000, 0.000000, 0.044593) 43 O ( 0.000000, 0.000000, 0.138057) 44 O ( 0.000000, 0.000000, 0.139213) 45 O ( 0.000000, 0.000000, 0.137538) 46 Ru ( 0.000000, 0.000000, -0.160744) 47 Ru ( 0.000000, 0.000000, 0.571215) 48 Ru ( 0.000000, 0.000000, -0.080821) 49 Ru ( 0.000000, 0.000000, 0.036145) 50 Ru ( 0.000000, 0.000000, 0.005344) 51 Ru ( 0.000000, 0.000000, -0.092149) 52 Ru ( 0.000000, 0.000000, -0.017580) 53 Ru ( 0.000000, 0.000000, -0.140994) 54 Ru ( 0.000000, 0.000000, -0.123046) 55 Ru ( 0.000000, 0.000000, 0.566382) 56 Ru ( 0.000000, 0.000000, -0.077163) 57 Ru ( 0.000000, 0.000000, -0.004182) 58 Ru ( 0.000000, 0.000000, 0.041554) 59 Ru ( 0.000000, 0.000000, -0.073228) 60 Ru ( 0.000000, 0.000000, -0.357236) 61 Ru ( 0.000000, 0.000000, -0.160111) 62 Ru ( 0.000000, 0.000000, 0.571553) 63 Ru ( 0.000000, 0.000000, -0.075793) 64 Ru ( 0.000000, 0.000000, 0.008686) 65 Ru ( 0.000000, 0.000000, 0.115424) 66 Ru ( 0.000000, 0.000000, -0.084005) 67 O ( 0.000000, 0.000000, -0.035427) 68 Ni ( 0.000000, 0.000000, 1.121138) 69 Ni ( 0.000000, 0.000000, 1.342476) 70 O ( 0.000000, 0.000000, 0.040263) 71 Ni ( 0.000000, 0.000000, 0.190661) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.577392 Potential: -537.417492 External: +0.000000 XC: -381.402941 Entropy (-ST): -1.521442 Local: +23.138728 -------------------------- Free energy: -508.625755 Extrapolated: -507.865034 Dipole-layer corrected work functions: 5.648662, 6.007245 eV Spin contamination: 1.885055 electrons Fermi level: -5.82795 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06139 0.30389 -5.77984 0.12732 0 335 -5.99762 0.28170 -5.77489 0.12346 0 336 -5.97514 0.27111 -5.71039 0.07861 0 337 -5.90404 0.22718 -5.69635 0.07050 1 334 -5.98895 0.27780 -5.75940 0.11168 1 335 -5.93421 0.24773 -5.73925 0.09724 1 336 -5.89168 0.21805 -5.69815 0.07150 1 337 -5.87530 0.20540 -5.66949 0.05671 Gap: 0.049 eV Transition (v -> c): (s=1, k=0, n=333, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=334, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.01893 -0.34707 1 O 0.00003 0.00542 0.45360 2 O -0.47812 -0.00965 -0.66902 3 O 0.47815 -0.00964 -0.66901 4 O -0.00019 -0.01122 0.01882 5 O 0.00031 -0.04204 0.28098 6 O -0.01802 0.01097 -0.07115 7 O 0.01799 0.01092 -0.07127 8 O -0.00007 -0.01657 0.01483 9 O -0.00011 0.01300 -0.00536 10 O -0.00337 0.00513 -0.00469 11 O 0.00321 0.00555 -0.00461 12 O -0.00202 0.00760 0.03710 13 O -0.00989 -0.00033 0.02277 14 O -0.00003 0.00532 -0.34205 15 O 0.00005 0.01124 0.39717 16 O -0.47669 0.00659 -0.66685 17 O 0.47672 0.00657 -0.66683 18 O -0.00040 -0.00180 0.00914 19 O 0.00036 -0.04100 0.45281 20 O -0.06275 -0.00013 -0.04548 21 O 0.06269 -0.00018 -0.04564 22 O 0.00093 0.00650 0.01028 23 O -0.00058 -0.02877 0.03906 24 O -0.00394 -0.00329 0.00812 25 O 0.00382 -0.00361 0.00841 26 O -0.01126 -0.00873 0.00186 27 O 0.00882 -0.00641 0.00344 28 O 0.00003 -0.03012 -0.35329 29 O 0.00008 -0.00944 0.41418 30 O -0.46400 0.00300 -0.67185 31 O 0.46398 0.00300 -0.67184 32 O -0.00067 -0.01228 0.00686 33 O 0.00031 0.04301 0.31022 34 O -0.01399 -0.01538 -0.05903 35 O 0.01392 -0.01531 -0.05921 36 O -0.00070 -0.01695 0.02288 37 O -0.00045 -0.01586 0.00342 38 O -0.00512 -0.01042 0.00672 39 O 0.00333 -0.00996 0.00513 40 O -0.00102 -0.00576 0.01557 41 O -0.01355 0.03501 0.00056 42 O 0.01113 0.03230 0.00294 43 O 0.00001 0.00210 1.52239 44 O 0.00001 -0.00111 1.51214 45 O 0.00001 0.00014 1.51194 46 Ru 0.00002 0.00675 1.64985 47 Ru -0.00006 0.01643 -2.46574 48 Ru -0.00007 -0.03300 0.20005 49 Ru -0.00005 0.15299 -0.28214 50 Ru -0.00019 0.01368 0.01524 51 Ru -0.00024 -0.00128 -0.00158 52 Ru -0.00021 0.01733 -0.01449 53 Ru 0.00090 -0.04034 -0.04657 54 Ru 0.00002 0.00218 1.66484 55 Ru -0.00007 -0.00230 -2.43818 56 Ru -0.00013 -0.06419 0.34993 57 Ru -0.00005 -0.08669 -0.26169 58 Ru -0.00002 0.00735 -0.00592 59 Ru -0.00027 -0.01845 0.00528 60 Ru -0.00025 0.03566 -0.04163 61 Ru 0.00002 -0.00802 1.65597 62 Ru -0.00003 -0.01566 -2.46482 63 Ru -0.00023 0.07518 0.37172 64 Ru -0.00008 -0.04554 -0.39101 65 Ru -0.00051 -0.01295 0.02847 66 Ru -0.00044 -0.00408 0.00690 67 O 0.00001 -0.01974 0.05699 68 Ni 0.00058 0.00862 -0.00818 69 Ni -0.00066 0.00267 0.03942 70 O 0.00928 -0.00129 0.02333 71 Ni 0.00029 -0.00738 -0.03514 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O ORu O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197622 -0.000505 20.154718 ( 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 -0.001008 -0.029473 23.328667 ( 0.0000, 0.0000, 0.0000) 9 O 3.197558 0.003437 22.751476 ( 0.0000, 0.0000, 0.0000) 10 O 1.242124 1.556667 21.421469 ( 0.0000, 0.0000, 0.0000) 11 O 5.153040 1.556649 21.421028 ( 0.0000, 0.0000, 0.0000) 12 O -0.001054 -0.011965 25.807689 ( 0.0000, 0.0000, 0.0000) 13 O 4.454255 1.507218 24.796649 ( 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 3.197565 3.103411 20.167035 ( 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 -0.000884 3.054100 23.466068 ( 0.0000, 0.0000, 0.0000) 23 O 3.197585 3.091609 22.603417 ( 0.0000, 0.0000, 0.0000) 24 O 1.231936 4.648578 21.434426 ( 0.0000, 0.0000, 0.0000) 25 O 5.163042 4.648540 21.433843 ( 0.0000, 0.0000, 0.0000) 26 O 4.510068 4.636278 24.809516 ( 0.0000, 0.0000, 0.0000) 27 O 1.883961 4.637132 24.809899 ( 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 3.197513 6.219215 20.170618 ( 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 -0.001200 6.268067 23.356750 ( 0.0000, 0.0000, 0.0000) 37 O 3.197543 6.217396 22.610966 ( 0.0000, 0.0000, 0.0000) 38 O 1.251656 7.774102 21.407844 ( 0.0000, 0.0000, 0.0000) 39 O 5.143265 7.774118 21.407388 ( 0.0000, 0.0000, 0.0000) 40 O -0.002530 6.317999 25.849791 ( 0.0000, 0.0000, 0.0000) 41 O 4.402668 7.768174 24.756012 ( 0.0000, 0.0000, 0.0000) 42 O 1.991530 7.768104 24.756516 ( 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 -0.000179 0.001202 21.402722 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197596 1.510458 21.466227 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197045 -0.080925 25.086658 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000854 1.402330 24.609613 ( 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 -0.000203 3.099997 21.462067 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197525 4.659696 21.424507 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000727 4.885299 24.701144 ( 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 -0.000224 6.212288 21.410738 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197543 7.811619 21.472098 ( 0.0000, 0.0000, 0.0000) 67 O 3.196839 0.006545 26.765247 ( 0.0000, 0.0000, 0.0000) 68 Ni 3.197146 6.158436 24.561438 ( 0.0000, 0.0000, 2.8000) 69 Ni 3.197087 3.088942 24.544352 ( 0.0000, 0.0000, 2.8000) 70 O 1.939264 1.507388 24.797058 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.000903 7.818322 24.657878 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:45:07 -3.20 +inf -508.052876 3 1 +3.9932 iter: 2 04:46:09 -2.38 -2.51 -523.833746 3 1 +2.5938 iter: 3 04:47:12 -2.44 -1.50 -507.795865 3 1 +4.0290 iter: 4 04:48:14 -3.06 -3.01 -507.868246 3 1 +4.0808 iter: 5 04:49:16 -3.55 -3.18 -507.870727 3 1 +4.1651 iter: 6 04:50:19 -4.09 -3.43 -507.864987 3 1 +4.1759 iter: 7 04:51:22 -4.60 -3.48 -507.865234 2 1 +4.1832 iter: 8 04:52:25 -4.81 -3.52 -507.867296 2 1 +4.1785 iter: 9 04:53:26 -5.46 -3.84 -507.864268 3 1 +4.1767 iter: 10 04:54:29 -5.69 -3.66 -507.865271 2 1 +4.1773 iter: 11 04:55:32 -6.02 -4.10 -507.866130 2 1 +4.1803 iter: 12 04:56:34 -6.32 -4.11 -507.865994 2 1 +4.1726 iter: 13 04:57:24 -6.64 -4.00 -507.865957 2 1 +4.1751 iter: 14 04:58:15 -6.51 -4.13 -507.865520 2 1 +4.1777 iter: 15 04:59:05 -6.73 -4.54 -507.865490 2 1 +4.1794 iter: 16 04:59:56 -7.28 -4.67 -507.865789 2 1 +4.1794 iter: 17 05:00:46 -7.31 -4.49 -507.865445 2 1 +4.1809 iter: 18 05:01:37 -7.71 -4.62 -507.865554 2 1 +4.1805 Converged after 18 iterations. Dipole moment: (-56.050305, -42.129952, -0.119109) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.179652) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.001761) 1 O ( 0.000000, 0.000000, 0.026609) 2 O ( 0.000000, 0.000000, -0.009373) 3 O ( 0.000000, 0.000000, -0.009373) 4 O ( 0.000000, 0.000000, -0.023010) 5 O ( 0.000000, 0.000000, 0.001772) 6 O ( 0.000000, 0.000000, -0.000577) 7 O ( 0.000000, 0.000000, -0.000578) 8 O ( 0.000000, 0.000000, 0.004822) 9 O ( 0.000000, 0.000000, -0.007737) 10 O ( 0.000000, 0.000000, 0.000650) 11 O ( 0.000000, 0.000000, 0.000660) 12 O ( 0.000000, 0.000000, 0.008540) 13 O ( 0.000000, 0.000000, 0.040247) 14 O ( 0.000000, 0.000000, -0.000210) 15 O ( 0.000000, 0.000000, 0.024368) 16 O ( 0.000000, 0.000000, -0.009543) 17 O ( 0.000000, 0.000000, -0.009542) 18 O ( 0.000000, 0.000000, -0.008393) 19 O ( 0.000000, 0.000000, -0.001995) 20 O ( 0.000000, 0.000000, -0.001135) 21 O ( 0.000000, 0.000000, -0.001133) 22 O ( 0.000000, 0.000000, 0.011193) 23 O ( 0.000000, 0.000000, 0.070683) 24 O ( 0.000000, 0.000000, -0.001199) 25 O ( 0.000000, 0.000000, -0.001191) 26 O ( 0.000000, 0.000000, 0.035941) 27 O ( 0.000000, 0.000000, 0.035806) 28 O ( 0.000000, 0.000000, -0.002875) 29 O ( 0.000000, 0.000000, 0.024456) 30 O ( 0.000000, 0.000000, -0.010759) 31 O ( 0.000000, 0.000000, -0.010759) 32 O ( 0.000000, 0.000000, -0.008410) 33 O ( 0.000000, 0.000000, -0.000829) 34 O ( 0.000000, 0.000000, -0.000400) 35 O ( 0.000000, 0.000000, -0.000401) 36 O ( 0.000000, 0.000000, 0.016454) 37 O ( 0.000000, 0.000000, 0.063952) 38 O ( 0.000000, 0.000000, 0.001300) 39 O ( 0.000000, 0.000000, 0.001311) 40 O ( 0.000000, 0.000000, -0.013801) 41 O ( 0.000000, 0.000000, 0.044889) 42 O ( 0.000000, 0.000000, 0.044917) 43 O ( 0.000000, 0.000000, 0.138426) 44 O ( 0.000000, 0.000000, 0.139667) 45 O ( 0.000000, 0.000000, 0.137957) 46 Ru ( 0.000000, 0.000000, -0.160912) 47 Ru ( 0.000000, 0.000000, 0.572142) 48 Ru ( 0.000000, 0.000000, -0.081189) 49 Ru ( 0.000000, 0.000000, 0.037190) 50 Ru ( 0.000000, 0.000000, 0.004384) 51 Ru ( 0.000000, 0.000000, -0.089451) 52 Ru ( 0.000000, 0.000000, -0.018240) 53 Ru ( 0.000000, 0.000000, -0.129529) 54 Ru ( 0.000000, 0.000000, -0.123087) 55 Ru ( 0.000000, 0.000000, 0.567448) 56 Ru ( 0.000000, 0.000000, -0.077546) 57 Ru ( 0.000000, 0.000000, -0.003601) 58 Ru ( 0.000000, 0.000000, 0.037982) 59 Ru ( 0.000000, 0.000000, -0.072761) 60 Ru ( 0.000000, 0.000000, -0.353589) 61 Ru ( 0.000000, 0.000000, -0.160400) 62 Ru ( 0.000000, 0.000000, 0.572467) 63 Ru ( 0.000000, 0.000000, -0.076047) 64 Ru ( 0.000000, 0.000000, 0.008969) 65 Ru ( 0.000000, 0.000000, 0.114772) 66 Ru ( 0.000000, 0.000000, -0.086358) 67 O ( 0.000000, 0.000000, -0.035400) 68 Ni ( 0.000000, 0.000000, 1.121289) 69 Ni ( 0.000000, 0.000000, 1.340946) 70 O ( 0.000000, 0.000000, 0.040162) 71 Ni ( 0.000000, 0.000000, 0.182167) Energy contributions relative to reference atoms: (reference = -2810497.861378) Kinetic: +388.493231 Potential: -537.354264 External: +0.000000 XC: -381.386674 Entropy (-ST): -1.522176 Local: +23.143240 -------------------------- Free energy: -508.626642 Extrapolated: -507.865554 Dipole-layer corrected work functions: 5.648395, 6.009761 eV Spin contamination: 1.867933 electrons Fermi level: -5.82908 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06250 0.30389 -5.78106 0.12740 0 335 -5.99889 0.28176 -5.77569 0.12320 0 336 -5.97577 0.27086 -5.71153 0.07862 0 337 -5.90513 0.22716 -5.69789 0.07072 1 334 -5.98996 0.27775 -5.75997 0.11126 1 335 -5.93491 0.24746 -5.74056 0.09737 1 336 -5.89381 0.21880 -5.69956 0.07166 1 337 -5.87595 0.20502 -5.67192 0.05733 No gap Forces in eV/Ang: 0 O 0.00004 0.01877 -0.34870 1 O 0.00002 0.00524 0.45492 2 O -0.47857 -0.00966 -0.66929 3 O 0.47859 -0.00965 -0.66927 4 O -0.00026 -0.01064 0.01338 5 O 0.00034 -0.04092 0.28234 6 O -0.01834 0.01092 -0.07007 7 O 0.01829 0.01084 -0.07026 8 O -0.00030 -0.04884 -0.00186 9 O -0.00021 0.03122 0.00936 10 O -0.00411 0.00305 -0.00263 11 O 0.00374 0.00342 -0.00196 12 O -0.00208 -0.00544 0.03415 13 O 0.01704 -0.00096 0.00923 14 O -0.00003 0.00532 -0.34345 15 O 0.00007 0.01122 0.40083 16 O -0.47719 0.00669 -0.66712 17 O 0.47723 0.00668 -0.66710 18 O -0.00037 -0.00457 0.00171 19 O 0.00037 -0.04024 0.45465 20 O -0.06223 -0.00048 -0.04589 21 O 0.06215 -0.00054 -0.04615 22 O 0.00069 0.00312 0.00291 23 O -0.00079 -0.02216 0.01499 24 O 0.00827 0.00364 -0.00109 25 O -0.00781 0.00318 0.00090 26 O 0.02212 0.01018 -0.00587 27 O -0.02495 0.01053 -0.00453 28 O 0.00002 -0.03051 -0.35497 29 O 0.00010 -0.00836 0.41642 30 O -0.46441 0.00288 -0.67204 31 O 0.46440 0.00287 -0.67203 32 O -0.00088 -0.01331 0.00780 33 O 0.00028 0.03837 0.31315 34 O -0.01439 -0.01595 -0.05815 35 O 0.01430 -0.01585 -0.05837 36 O -0.00025 0.00661 0.01534 37 O -0.00042 -0.02155 0.01278 38 O 0.00087 -0.01450 0.00102 39 O -0.00212 -0.01417 -0.00006 40 O 0.00168 -0.01392 0.00261 41 O -0.01509 0.02258 -0.00537 42 O 0.01250 0.01971 -0.00683 43 O 0.00002 0.00223 1.52419 44 O 0.00001 -0.00087 1.51389 45 O 0.00001 0.00004 1.51380 46 Ru 0.00001 0.00629 1.64830 47 Ru -0.00007 0.01558 -2.46359 48 Ru -0.00007 -0.03328 0.20609 49 Ru 0.00001 0.15360 -0.28008 50 Ru -0.00037 -0.00743 0.01197 51 Ru -0.00022 0.00326 0.00364 52 Ru -0.00225 0.01515 0.02855 53 Ru 0.00043 -0.00900 -0.00186 54 Ru 0.00001 0.00251 1.66352 55 Ru -0.00010 -0.00168 -2.43616 56 Ru -0.00018 -0.06291 0.36193 57 Ru 0.00001 -0.08605 -0.25919 58 Ru 0.00006 0.00724 -0.01015 59 Ru -0.00020 -0.01567 0.01350 60 Ru -0.00077 0.01900 0.00613 61 Ru 0.00002 -0.00788 1.65445 62 Ru -0.00005 -0.01560 -2.46252 63 Ru -0.00029 0.07023 0.38112 64 Ru -0.00004 -0.04578 -0.38911 65 Ru -0.00057 0.00554 0.02539 66 Ru -0.00075 -0.00797 0.00859 67 O -0.00193 -0.02189 0.02543 68 Ni -0.00019 0.00337 -0.00036 69 Ni -0.00054 -0.00637 0.02823 70 O -0.01696 0.00001 0.00730 71 Ni -0.00017 -0.00651 0.00074 Writing to Ni-ABD234-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.387 2.386 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 267.326 267.326 0.8% | Hamiltonian: 11.748 0.013 0.0% | Atomic: 0.010 0.010 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.013 0.013 0.0% | Communicate: 5.392 5.392 0.0% | Hartree integrate/restrict: 0.105 0.105 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.989 1.086 0.0% | Communicate bwd 0: 0.458 0.458 0.0% | Communicate bwd 1: 0.414 0.414 0.0% | Communicate fwd 0: 0.327 0.327 0.0% | Communicate fwd 1: 0.350 0.350 0.0% | fft: 0.160 0.160 0.0% | fft2: 0.195 0.195 0.0% | XC 3D grid: 3.209 3.209 0.0% | vbar: 0.015 0.015 0.0% | LCAO initialization: 49.022 4.298 0.0% | LCAO eigensolver: 22.908 0.024 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.396 8.396 0.0% | Orbital Layouts: 14.435 14.435 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.052 0.052 0.0% | LCAO to grid: 18.625 18.625 0.1% | Set positions (LCAO WFS): 3.192 2.558 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: 0.338 0.338 0.0% | mktci: 0.291 0.291 0.0% | Redistribute: 0.025 0.025 0.0% | SCF-cycle: 32580.732 2.412 0.0% | Davidson: 32055.001 5608.655 16.5% |------| Apply hamiltonian: 707.602 707.602 2.1% || Subspace diag: 4823.183 0.333 0.0% | calc_h_matrix: 1763.163 1199.166 3.5% || Apply hamiltonian: 563.998 563.998 1.7% || diagonalize: 267.873 267.873 0.8% | rotate_psi: 2791.814 2791.814 8.2% |--| calc. matrices: 12670.660 8774.863 25.8% |---------| Apply hamiltonian: 3895.798 3895.798 11.5% |----| diagonalize: 2685.702 2685.702 7.9% |--| rotate_psi: 5559.199 5559.199 16.4% |------| Density: 70.805 0.020 0.0% | Atomic density matrices: 10.166 10.166 0.0% | Mix: 3.765 3.765 0.0% | Multipole moments: 0.431 0.431 0.0% | Pseudo density: 56.424 56.403 0.2% | Symmetrize density: 0.021 0.021 0.0% | Hamiltonian: 329.104 0.353 0.0% | Atomic: 0.352 0.347 0.0% | XC Correction: 0.005 0.005 0.0% | Calculate atomic Hamiltonians: 0.351 0.351 0.0% | Communicate: 152.757 152.757 0.4% | Hartree integrate/restrict: 2.826 2.826 0.0% | Poisson: 83.473 30.457 0.1% | Communicate bwd 0: 13.085 13.085 0.0% | Communicate bwd 1: 11.589 11.589 0.0% | Communicate fwd 0: 9.074 9.074 0.0% | Communicate fwd 1: 9.578 9.578 0.0% | fft: 4.422 4.422 0.0% | fft2: 5.268 5.268 0.0% | XC 3D grid: 88.578 88.578 0.3% | vbar: 0.414 0.414 0.0% | Orthonormalize: 123.410 0.019 0.0% | calc_s_matrix: 20.420 20.420 0.1% | inverse-cholesky: 53.764 53.764 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 49.202 49.202 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1088.557 1088.557 3.2% || ------------------------------------------------------------------- Total: 33999.798 100.0% Memory usage: 512.56 MiB Date: Sat Jun 11 05:01:51 2022