___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node246.cluster Date: Fri Jun 10 12:23:50 2022 Arch: x86_64 Pid: 35229 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: -2976299.937561 Spin-polarized calculation. Magnetic moment: 2.800000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 104.28 MiB Calculator: 229.74 MiB Density: 6.64 MiB Arrays: 2.10 MiB Localized functions: 3.96 MiB Mixer: 0.59 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 221.28 MiB Arrays psit_nG: 145.20 MiB Eigensolver: 75.02 MiB Projections: 0.51 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1331 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set Ou O O O Ni ORu O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199088 0.007803 20.167407 ( 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 0.009274 0.010446 23.383988 ( 0.0000, 0.0000, 0.0000) 9 O 3.206962 -0.010191 22.755082 ( 0.0000, 0.0000, 0.0000) 10 O 1.244204 1.555214 21.425478 ( 0.0000, 0.0000, 0.0000) 11 O 5.137237 1.558271 21.437581 ( 0.0000, 0.0000, 0.0000) 12 O 0.060797 -0.015351 25.788360 ( 0.0000, 0.0000, 0.0000) 13 O 4.422790 1.573154 24.706744 ( 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 3.190877 3.103561 20.171031 ( 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 0.010150 3.118006 23.385520 ( 0.0000, 0.0000, 0.0000) 23 O 3.189146 3.145914 22.747781 ( 0.0000, 0.0000, 0.0000) 24 O 1.235063 4.656181 21.402503 ( 0.0000, 0.0000, 0.0000) 25 O 5.154633 4.658136 21.418905 ( 0.0000, 0.0000, 0.0000) 26 O 0.034556 3.130911 25.758135 ( 0.0000, 0.0000, 0.0000) 27 O 4.353455 4.693849 24.646470 ( 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 3.197575 6.220464 20.167049 ( 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 0.035436 6.197283 23.377809 ( 0.0000, 0.0000, 0.0000) 37 O 3.160713 6.219038 22.561692 ( 0.0000, 0.0000, 0.0000) 38 O 1.232657 7.779748 21.411634 ( 0.0000, 0.0000, 0.0000) 39 O 5.153366 7.774749 21.420568 ( 0.0000, 0.0000, 0.0000) 40 O 0.258258 6.150290 25.853848 ( 0.0000, 0.0000, 0.0000) 41 O 4.492968 7.758143 24.757467 ( 0.0000, 0.0000, 0.0000) 42 O 2.044961 7.707563 24.698983 ( 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 -0.006213 0.004902 21.423118 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188320 1.537088 21.474865 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219709 -0.085947 24.935992 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019458 1.548250 24.690476 ( 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 -0.000691 3.105585 21.426068 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188282 4.646813 21.423780 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200564 3.105285 24.766413 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.119101 4.709685 24.742108 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001146 6.214524 21.412126 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193338 7.810737 21.444476 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.037168 7.743391 24.694371 ( 0.0000, 0.0000, 0.0000) 69 O 2.667186 3.533576 26.317456 ( 0.0000, 0.0000, 0.0000) 70 O 3.212710 0.023587 26.627752 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.259740 6.209782 24.441869 ( 0.0000, 0.0000, 2.8000) 72 O 1.990456 1.491422 24.655953 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:25:54 +0.44 +inf -618.713821 3 1 +0.2424 iter: 2 12:26:57 +0.26 -1.12 -939.588067 35 1 +0.1403 iter: 3 12:27:59 -0.25 -0.93 -627.999699 35 1 +0.0232 iter: 4 12:29:01 -0.50 -1.10 -561.819867 37 1 +0.5103 iter: 5 12:30:03 -0.34 -1.23 -635.772242 36 1 +0.2048 iter: 6 12:31:06 -0.83 -1.16 -530.446188 4 1 +0.5252 iter: 7 12:32:08 -1.18 -1.40 -528.544854 34 1 +0.5868 iter: 8 12:33:10 -1.52 -1.43 -521.599017 4 1 +0.9355 iter: 9 12:34:12 -1.76 -1.50 -520.162251 3 1 +0.9863 iter: 10 12:35:15 -1.90 -1.54 -521.747671 3 1 +1.1235 iter: 11 12:36:17 -1.60 -1.52 -556.386976 37 1 +3.3103 iter: 12 12:37:19 -1.55 -1.30 -520.158591 35 1 +0.8892 iter: 13 12:38:21 -1.85 -1.60 -523.197579 3 1 +0.7981 iter: 14 12:39:24 -2.18 -1.56 -521.238089 4 1 +0.7877 iter: 15 12:40:26 -2.04 -1.63 -521.706032 37 1 +0.8517 iter: 16 12:41:28 -2.38 -1.74 -521.787403 3 1 +0.9212 iter: 17 12:42:30 -1.67 -1.76 -551.261606 3 1 +2.6766 iter: 18 12:43:33 -1.70 -1.40 -519.698544 4 1 +0.8029 iter: 19 12:44:35 -2.55 -2.02 -519.353135 3 1 +0.7385 iter: 20 12:45:38 -2.83 -2.08 -519.014826 3 1 +0.8287 iter: 21 12:46:40 -2.69 -2.15 -519.165420 3 1 +0.8953 iter: 22 12:47:43 -3.01 -2.10 -518.746367 3 1 +0.8369 iter: 23 12:48:46 -2.68 -2.28 -520.241433 4 1 +0.8549 iter: 24 12:49:48 -2.99 -2.00 -518.717657 3 1 +0.7747 iter: 25 12:50:50 -3.42 -2.32 -518.632156 3 1 +0.7975 iter: 26 12:51:53 -3.61 -2.38 -518.567245 3 1 +0.7561 iter: 27 12:52:55 -3.45 -2.44 -518.490513 3 1 +0.7913 iter: 28 12:53:58 -3.47 -2.73 -518.507490 3 1 +0.7458 iter: 29 12:55:00 -3.76 -2.79 -518.471246 3 1 +0.7644 iter: 30 12:56:03 -4.63 -2.99 -518.472768 3 1 +0.7699 iter: 31 12:57:05 -4.66 -3.07 -518.472524 2 1 +0.7718 iter: 32 12:58:07 -4.60 -3.10 -518.473751 3 1 +0.7744 iter: 33 12:59:09 -4.63 -3.12 -518.494312 3 1 +0.7662 iter: 34 13:00:11 -5.05 -3.11 -518.483259 3 1 +0.7682 iter: 35 13:01:14 -5.13 -3.40 -518.491344 2 1 +0.7630 iter: 36 13:02:16 -5.51 -3.26 -518.486365 2 1 +0.7725 iter: 37 13:03:18 -5.63 -3.44 -518.484235 3 1 +0.7742 iter: 38 13:04:24 -5.49 -3.55 -518.480481 2 1 +0.7872 iter: 39 13:05:32 -5.79 -3.41 -518.485298 2 1 +0.7903 iter: 40 13:06:34 -5.62 -3.63 -518.483216 2 1 +0.8069 iter: 41 13:07:36 -5.61 -3.53 -518.486438 2 1 +0.8214 iter: 42 13:08:39 -5.78 -3.98 -518.489280 2 1 +0.8335 iter: 43 13:09:41 -6.05 -4.10 -518.488648 2 1 +0.8456 iter: 44 13:10:43 -6.28 -4.27 -518.489862 2 1 +0.8563 iter: 45 13:11:46 -6.26 -4.22 -518.490425 2 1 +0.8717 iter: 46 13:12:48 -6.40 -4.32 -518.490240 2 1 +0.8842 iter: 47 13:13:50 -6.44 -4.38 -518.490369 2 1 +0.8966 iter: 48 13:14:53 -6.59 -4.49 -518.491182 2 1 +0.9060 iter: 49 13:15:55 -6.37 -4.50 -518.491464 2 1 +0.9314 iter: 50 13:16:57 -6.20 -4.51 -518.492872 2 1 +0.9551 iter: 51 13:17:59 -6.12 -4.66 -518.493341 2 1 +0.9799 iter: 52 13:19:02 -6.29 -4.76 -518.493523 2 1 +0.9897 iter: 53 13:20:04 -6.33 -4.74 -518.494382 2 1 +1.0091 iter: 54 13:21:06 -6.28 -4.63 -518.495507 2 1 +1.0385 iter: 55 13:22:09 -6.04 -4.74 -518.497001 2 1 +1.0774 iter: 56 13:23:11 -6.09 -4.76 -518.497085 2 1 +1.0912 iter: 57 13:24:13 -6.10 -4.70 -518.497579 2 1 +1.1155 iter: 58 13:25:16 -6.20 -4.57 -518.499048 2 1 +1.1426 iter: 59 13:26:18 -6.15 -4.67 -518.499956 2 1 +1.1717 iter: 60 13:27:20 -6.10 -4.62 -518.501466 2 1 +1.2062 iter: 61 13:28:22 -5.26 -4.62 -518.493124 2 1 +1.0892 iter: 62 13:29:25 -5.19 -4.40 -518.500331 2 1 +1.1789 iter: 63 13:30:27 -5.59 -4.59 -518.502660 2 1 +1.2337 iter: 64 13:31:29 -5.28 -4.62 -518.508175 2 1 +1.3522 iter: 65 13:32:31 -5.27 -4.53 -518.507331 2 1 +1.3559 iter: 66 13:33:33 -5.64 -4.35 -518.505897 2 1 +1.3381 iter: 67 13:34:36 -5.74 -4.33 -518.502143 2 1 +1.2859 iter: 68 13:35:38 -5.96 -4.35 -518.503642 2 1 +1.3079 iter: 69 13:36:41 -5.13 -4.00 -518.513120 2 1 +1.4581 iter: 70 13:37:43 -5.13 -4.36 -518.516733 2 1 +1.5451 iter: 71 13:38:46 -5.12 -4.15 -518.509813 2 1 +1.4797 iter: 72 13:39:48 -5.40 -4.03 -518.516667 2 1 +1.5598 iter: 73 13:40:51 -5.30 -4.02 -518.522551 2 1 +1.6312 iter: 74 13:41:53 -5.49 -4.21 -518.520131 2 1 +1.6295 iter: 75 13:42:55 -5.20 -4.01 -518.510700 2 1 +1.5340 iter: 76 13:43:57 -5.02 -3.96 -518.500620 2 1 +1.3906 iter: 77 13:45:00 -5.08 -3.99 -518.504739 2 1 +1.3692 iter: 78 13:46:02 -4.81 -4.32 -518.516045 2 1 +1.5238 iter: 79 13:47:04 -5.25 -4.27 -518.512889 2 1 +1.5098 iter: 80 13:48:06 -5.39 -4.28 -518.506817 2 1 +1.4363 iter: 81 13:49:09 -5.93 -4.20 -518.509473 2 1 +1.4349 iter: 82 13:50:11 -6.38 -4.42 -518.509087 2 1 +1.4341 iter: 83 13:51:14 -6.50 -4.43 -518.507375 2 1 +1.4090 iter: 84 13:52:16 -5.84 -4.39 -518.503463 2 1 +1.3403 iter: 85 13:53:18 -5.32 -4.40 -518.510999 2 1 +1.4337 iter: 86 13:54:20 -5.15 -4.57 -518.518183 2 1 +1.5641 iter: 87 13:55:23 -4.87 -4.63 -518.527477 2 1 +1.7233 iter: 88 13:56:25 -4.93 -4.47 -518.525015 2 1 +1.7207 iter: 89 13:57:28 -5.37 -4.15 -518.526188 2 1 +1.7397 iter: 90 13:58:30 -5.50 -4.13 -518.520580 2 1 +1.6889 iter: 91 13:59:33 -6.22 -3.99 -518.521979 2 1 +1.6803 iter: 92 14:00:35 -5.75 -4.20 -518.527204 2 1 +1.7394 iter: 93 14:01:37 -4.90 -4.26 -518.538817 2 1 +1.9239 iter: 94 14:02:39 -4.22 -3.91 -518.556756 2 1 +2.2741 iter: 95 14:03:41 -4.22 -3.74 -518.550346 2 1 +2.1431 iter: 96 14:04:43 -4.39 -3.67 -518.527532 2 1 +1.9129 iter: 97 14:05:46 -4.77 -3.85 -518.530625 2 1 +1.8534 iter: 98 14:06:48 -4.54 -3.95 -518.548253 2 1 +2.0539 iter: 99 14:07:50 -4.78 -4.06 -518.554518 2 1 +2.1485 iter: 100 14:08:52 -5.13 -3.77 -518.554093 2 1 +2.1469 iter: 101 14:09:55 -5.56 -3.82 -518.552088 2 1 +2.1562 iter: 102 14:10:57 -4.19 -3.49 -518.504713 2 1 +1.7689 iter: 103 14:11:59 -4.45 -3.56 -518.528403 2 1 +1.8201 iter: 104 14:13:02 -3.73 -3.56 -518.550435 3 1 +2.3786 iter: 105 14:14:04 -3.94 -3.97 -518.576353 2 1 +2.5173 iter: 106 14:15:06 -4.07 -3.77 -518.561408 2 1 +2.2959 iter: 107 14:16:09 -5.00 -3.69 -518.565856 2 1 +2.3053 iter: 108 14:17:11 -5.60 -3.66 -518.564736 2 1 +2.2932 iter: 109 14:18:13 -6.10 -3.68 -518.566678 2 1 +2.3131 iter: 110 14:19:16 -4.99 -3.67 -518.570496 2 1 +2.3281 iter: 111 14:20:18 -5.25 -3.95 -518.563300 2 1 +2.2564 iter: 112 14:21:20 -5.74 -4.05 -518.565065 2 1 +2.2434 iter: 113 14:22:22 -5.85 -3.97 -518.560875 2 1 +2.2518 iter: 114 14:23:25 -4.95 -3.62 -518.572811 2 1 +2.3831 iter: 115 14:24:27 -5.31 -4.11 -518.573957 2 1 +2.3941 iter: 116 14:25:30 -5.62 -4.05 -518.574659 2 1 +2.4066 iter: 117 14:26:32 -5.54 -4.00 -518.570090 2 1 +2.3485 iter: 118 14:27:34 -5.85 -4.06 -518.570008 2 1 +2.3290 iter: 119 14:28:36 -5.72 -4.18 -518.571307 2 1 +2.3190 iter: 120 14:29:38 -5.95 -4.23 -518.570380 2 1 +2.3285 iter: 121 14:30:40 -5.86 -4.09 -518.574594 2 1 +2.3588 iter: 122 14:31:42 -6.04 -4.21 -518.574694 2 1 +2.3614 iter: 123 14:32:45 -6.18 -4.34 -518.573425 2 1 +2.3499 iter: 124 14:33:47 -6.27 -4.59 -518.573263 2 1 +2.3434 iter: 125 14:34:49 -6.53 -4.72 -518.573196 2 1 +2.3432 iter: 126 14:35:52 -6.88 -4.76 -518.573311 2 1 +2.3443 iter: 127 14:36:54 -7.20 -4.74 -518.573575 2 1 +2.3496 iter: 128 14:37:57 -7.40 -4.73 -518.573273 2 1 +2.3470 Converged after 128 iterations. Dipole moment: (-68.785560, -44.924924, -0.278699) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.286150) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000047) 1 O ( 0.000000, 0.000000, 0.020706) 2 O ( 0.000000, 0.000000, -0.002878) 3 O ( 0.000000, 0.000000, -0.002962) 4 O ( 0.000000, 0.000000, -0.013350) 5 O ( 0.000000, 0.000000, -0.001566) 6 O ( 0.000000, 0.000000, -0.000087) 7 O ( 0.000000, 0.000000, 0.000110) 8 O ( 0.000000, 0.000000, 0.003881) 9 O ( 0.000000, 0.000000, -0.006833) 10 O ( 0.000000, 0.000000, -0.000436) 11 O ( 0.000000, 0.000000, -0.001460) 12 O ( 0.000000, 0.000000, 0.059058) 13 O ( 0.000000, 0.000000, -0.008046) 14 O ( 0.000000, 0.000000, 0.002300) 15 O ( 0.000000, 0.000000, 0.020012) 16 O ( 0.000000, 0.000000, -0.003173) 17 O ( 0.000000, 0.000000, -0.002978) 18 O ( 0.000000, 0.000000, -0.004839) 19 O ( 0.000000, 0.000000, -0.000802) 20 O ( 0.000000, 0.000000, -0.000252) 21 O ( 0.000000, 0.000000, -0.000180) 22 O ( 0.000000, 0.000000, 0.000533) 23 O ( 0.000000, 0.000000, -0.001990) 24 O ( 0.000000, 0.000000, 0.000451) 25 O ( 0.000000, 0.000000, -0.000911) 26 O ( 0.000000, 0.000000, -0.026101) 27 O ( 0.000000, 0.000000, 0.008286) 28 O ( 0.000000, 0.000000, 0.001627) 29 O ( 0.000000, 0.000000, 0.020116) 30 O ( 0.000000, 0.000000, -0.003119) 31 O ( 0.000000, 0.000000, -0.003195) 32 O ( 0.000000, 0.000000, -0.007103) 33 O ( 0.000000, 0.000000, -0.000610) 34 O ( 0.000000, 0.000000, -0.000259) 35 O ( 0.000000, 0.000000, -0.000287) 36 O ( 0.000000, 0.000000, -0.012005) 37 O ( 0.000000, 0.000000, 0.044786) 38 O ( 0.000000, 0.000000, -0.000173) 39 O ( 0.000000, 0.000000, -0.001632) 40 O ( 0.000000, 0.000000, -0.024363) 41 O ( 0.000000, 0.000000, 0.070249) 42 O ( 0.000000, 0.000000, 0.031578) 43 O ( 0.000000, 0.000000, 0.106812) 44 O ( 0.000000, 0.000000, 0.108915) 45 O ( 0.000000, 0.000000, 0.109860) 46 Ru ( 0.000000, 0.000000, -0.046968) 47 Ru ( 0.000000, 0.000000, 0.405735) 48 Ru ( 0.000000, 0.000000, -0.032780) 49 Ru ( 0.000000, 0.000000, 0.016592) 50 Ru ( 0.000000, 0.000000, -0.004700) 51 Ru ( 0.000000, 0.000000, -0.033528) 52 Ru ( 0.000000, 0.000000, -0.030213) 53 Ru ( 0.000000, 0.000000, 0.292400) 54 Ru ( 0.000000, 0.000000, -0.038902) 55 Ru ( 0.000000, 0.000000, 0.431747) 56 Ru ( 0.000000, 0.000000, -0.047778) 57 Ru ( 0.000000, 0.000000, 0.011314) 58 Ru ( 0.000000, 0.000000, -0.006043) 59 Ru ( 0.000000, 0.000000, -0.031838) 60 Ru ( 0.000000, 0.000000, -0.163602) 61 Ru ( 0.000000, 0.000000, -0.344634) 62 Ru ( 0.000000, 0.000000, -0.054139) 63 Ru ( 0.000000, 0.000000, 0.419536) 64 Ru ( 0.000000, 0.000000, -0.035051) 65 Ru ( 0.000000, 0.000000, 0.012222) 66 Ru ( 0.000000, 0.000000, 0.035111) 67 Ru ( 0.000000, 0.000000, -0.141063) 68 Ru ( 0.000000, 0.000000, 0.067307) 69 O ( 0.000000, 0.000000, -0.029286) 70 O ( 0.000000, 0.000000, -0.034610) 71 Ni ( 0.000000, 0.000000, 0.917443) 72 O ( 0.000000, 0.000000, 0.008956) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +392.949463 Potential: -552.522461 External: +0.000000 XC: -381.151052 Entropy (-ST): -1.671056 Local: +22.986304 -------------------------- Free energy: -519.408801 Extrapolated: -518.573273 Dipole-layer corrected work functions: 5.655550, 6.501100 eV Spin contamination: 1.506494 electrons Fermi level: -6.07832 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20778 0.26164 -6.04521 0.13932 0 338 -6.15596 0.22830 -6.00909 0.11117 0 339 -6.10294 0.18708 -6.00109 0.10532 0 340 -6.04894 0.14235 -5.98109 0.09147 1 337 -6.20389 0.25943 -6.08072 0.16866 1 338 -6.16408 0.23405 -6.06029 0.15168 1 339 -6.11957 0.20056 -5.99437 0.10054 1 340 -6.08466 0.17195 -5.96727 0.08259 No gap Forces in eV/Ang: 0 O 0.00041 -0.01727 -0.32751 1 O -0.00146 -0.02224 0.47477 2 O -0.46101 -0.00061 -0.66356 3 O 0.46185 0.00244 -0.66337 4 O 0.00944 0.02651 -0.03492 5 O -0.04541 0.08084 0.41764 6 O -0.00561 0.01326 -0.05685 7 O 0.00400 0.00380 -0.06441 8 O -0.01173 -0.00075 0.00666 9 O -0.00760 0.01755 0.02178 10 O -0.00564 0.00255 0.00500 11 O 0.00043 0.00106 0.00707 12 O -0.01629 0.00046 -0.00248 13 O 0.02107 -0.00066 0.00592 14 O -0.00107 0.01691 -0.32970 15 O 0.00597 0.01671 0.45209 16 O -0.46680 -0.00496 -0.66172 17 O 0.46921 -0.00371 -0.66126 18 O 0.01088 -0.03141 0.00712 19 O -0.04317 -0.08559 0.37822 20 O -0.05549 -0.01248 -0.02974 21 O 0.04233 -0.00407 -0.04047 22 O 0.00243 0.01773 0.00147 23 O 0.00173 -0.01564 -0.00615 24 O 0.01205 0.00094 -0.00452 25 O -0.01230 -0.00085 -0.00168 26 O -0.01097 0.05043 0.04701 27 O 0.10606 -0.12301 -0.00791 28 O -0.00001 0.00502 -0.34354 29 O -0.00572 0.00194 0.43521 30 O -0.46630 0.00398 -0.66290 31 O 0.46723 0.00250 -0.66032 32 O -0.00096 -0.00571 0.01296 33 O -0.03765 0.02626 0.29781 34 O -0.04560 -0.00379 -0.03857 35 O 0.03563 -0.00115 -0.02910 36 O 0.00032 0.01314 0.02471 37 O 0.03957 0.01700 -0.04362 38 O 0.00036 0.00478 -0.00288 39 O 0.00131 -0.00496 -0.00172 40 O -0.00594 -0.01812 0.00135 41 O -0.08403 -0.05337 -0.02289 42 O -0.10590 0.09285 0.02316 43 O -0.00063 0.00062 1.52310 44 O 0.00214 -0.00130 1.50807 45 O 0.00120 -0.00103 1.51729 46 Ru 0.00024 -0.00289 1.64099 47 Ru -0.00511 0.00611 -2.44749 48 Ru 0.00823 0.07323 0.22933 49 Ru -0.00573 0.02321 -0.32504 50 Ru -0.00438 0.01068 -0.01060 51 Ru -0.01058 -0.01932 0.01340 52 Ru -0.00881 -0.00939 0.04142 53 Ru 0.00486 -0.01366 -0.00284 54 Ru -0.00086 0.00261 1.64282 55 Ru -0.00513 0.00766 -2.43112 56 Ru -0.01053 -0.07379 0.30868 57 Ru 0.01566 -0.02479 -0.33867 58 Ru 0.00028 -0.01387 -0.01345 59 Ru -0.02019 0.03043 -0.08005 60 Ru 0.00785 -0.13842 0.01066 61 Ru -0.02237 -0.06534 0.03162 62 Ru -0.00351 -0.00003 1.64343 63 Ru 0.00087 -0.01405 -2.44317 64 Ru 0.03195 0.01880 0.27599 65 Ru 0.01131 -0.00992 -0.34863 66 Ru -0.00461 0.00854 -0.01084 67 Ru -0.00418 -0.01409 -0.07184 68 Ru 0.14736 0.13026 -0.01216 69 O -0.02334 0.06382 0.00910 70 O -0.00080 0.01251 -0.02628 71 Ni 0.00440 0.15060 0.11673 72 O -0.02846 0.01363 -0.00125 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O Ni ORu O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199223 0.008182 20.166908 ( 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 0.009107 0.010435 23.384083 ( 0.0000, 0.0000, 0.0000) 9 O 3.206853 -0.009940 22.755394 ( 0.0000, 0.0000, 0.0000) 10 O 1.244123 1.555251 21.425549 ( 0.0000, 0.0000, 0.0000) 11 O 5.137243 1.558287 21.437682 ( 0.0000, 0.0000, 0.0000) 12 O 0.060564 -0.015344 25.788324 ( 0.0000, 0.0000, 0.0000) 13 O 4.423091 1.573144 24.706829 ( 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 3.191032 3.103112 20.171133 ( 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 0.010185 3.118259 23.385541 ( 0.0000, 0.0000, 0.0000) 23 O 3.189171 3.145691 22.747693 ( 0.0000, 0.0000, 0.0000) 24 O 1.235235 4.656194 21.402438 ( 0.0000, 0.0000, 0.0000) 25 O 5.154457 4.658124 21.418881 ( 0.0000, 0.0000, 0.0000) 26 O 0.034399 3.131631 25.758806 ( 0.0000, 0.0000, 0.0000) 27 O 4.354970 4.692091 24.646357 ( 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 3.197561 6.220383 20.167234 ( 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 0.035440 6.197470 23.378162 ( 0.0000, 0.0000, 0.0000) 37 O 3.161278 6.219281 22.561069 ( 0.0000, 0.0000, 0.0000) 38 O 1.232662 7.779816 21.411592 ( 0.0000, 0.0000, 0.0000) 39 O 5.153384 7.774678 21.420544 ( 0.0000, 0.0000, 0.0000) 40 O 0.258173 6.150031 25.853867 ( 0.0000, 0.0000, 0.0000) 41 O 4.491768 7.757381 24.757140 ( 0.0000, 0.0000, 0.0000) 42 O 2.043448 7.708889 24.699314 ( 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 -0.006275 0.005054 21.422967 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188169 1.536812 21.475056 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219583 -0.086082 24.936584 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019527 1.548055 24.690435 ( 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 -0.000687 3.105387 21.425876 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187994 4.647248 21.422636 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200676 3.103307 24.766565 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.119420 4.708751 24.742560 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001080 6.214646 21.411971 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193278 7.810536 21.443449 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.039273 7.745252 24.694197 ( 0.0000, 0.0000, 0.0000) 69 O 2.666853 3.534487 26.317586 ( 0.0000, 0.0000, 0.0000) 70 O 3.212698 0.023766 26.627377 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.259803 6.211933 24.443537 ( 0.0000, 0.0000, 2.8000) 72 O 1.990049 1.491617 24.655935 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:40:27 -3.72 +inf -518.596853 2 1 +2.4946 iter: 2 14:41:29 -2.96 -2.82 -522.326113 3 1 +1.5064 iter: 3 14:42:32 -2.96 -1.83 -518.535196 3 1 +1.9809 iter: 4 14:43:34 -3.72 -3.13 -518.571784 3 1 +2.2556 iter: 5 14:44:37 -4.00 -3.48 -518.576020 3 1 +2.3595 iter: 6 14:45:40 -4.30 -3.78 -518.579026 2 1 +2.4195 iter: 7 14:46:43 -4.78 -3.72 -518.581856 2 1 +2.4322 iter: 8 14:47:46 -5.26 -4.00 -518.582269 2 1 +2.4393 iter: 9 14:48:49 -5.61 -4.04 -518.580649 2 1 +2.4536 iter: 10 14:49:52 -5.97 -3.70 -518.583213 2 1 +2.4513 iter: 11 14:50:55 -6.17 -4.09 -518.584323 2 1 +2.4441 iter: 12 14:51:58 -6.40 -3.98 -518.583772 2 1 +2.4536 iter: 13 14:53:00 -6.32 -4.17 -518.584326 2 1 +2.4597 iter: 14 14:54:02 -6.18 -4.39 -518.585337 1 1 +2.4664 iter: 15 14:55:05 -6.21 -4.46 -518.585347 2 1 +2.4745 iter: 16 14:56:07 -6.50 -4.36 -518.586022 2 1 +2.4778 iter: 17 14:57:10 -6.64 -4.48 -518.586922 2 1 +2.4760 iter: 18 14:58:12 -6.91 -4.33 -518.586480 2 1 +2.4809 iter: 19 14:59:15 -6.99 -4.51 -518.586687 2 1 +2.4844 iter: 20 15:00:17 -6.98 -4.46 -518.587193 2 1 +2.4871 iter: 21 15:01:20 -6.91 -4.55 -518.587729 2 1 +2.4905 iter: 22 15:02:21 -6.63 -4.60 -518.588440 2 1 +2.4962 iter: 23 15:03:23 -5.98 -4.62 -518.590859 2 1 +2.5053 iter: 24 15:04:26 -6.16 -4.44 -518.590262 2 1 +2.5093 iter: 25 15:05:28 -6.26 -4.54 -518.590874 2 1 +2.5137 iter: 26 15:06:30 -6.41 -4.61 -518.591361 2 1 +2.5162 iter: 27 15:07:32 -6.84 -4.67 -518.591396 2 1 +2.5170 iter: 28 15:08:34 -7.06 -4.63 -518.591772 2 1 +2.5180 iter: 29 15:09:36 -7.26 -4.75 -518.591752 2 1 +2.5189 iter: 30 15:10:38 -6.51 -4.63 -518.592973 2 1 +2.5221 iter: 31 15:11:40 -6.54 -4.83 -518.593360 2 1 +2.5238 iter: 32 15:12:42 -6.54 -4.80 -518.592433 2 1 +2.5214 iter: 33 15:13:45 -6.87 -4.65 -518.592361 2 1 +2.5215 iter: 34 15:14:47 -6.54 -4.65 -518.593063 2 1 +2.5244 iter: 35 15:15:50 -6.51 -4.62 -518.593881 2 1 +2.5257 iter: 36 15:16:52 -6.31 -4.87 -518.594791 2 1 +2.5281 iter: 37 15:17:55 -6.17 -4.93 -518.595460 2 1 +2.5298 iter: 38 15:18:57 -6.37 -4.96 -518.595742 2 1 +2.5307 iter: 39 15:19:59 -6.15 -4.91 -518.594562 2 1 +2.5289 iter: 40 15:21:02 -6.23 -4.66 -518.593792 2 1 +2.5280 iter: 41 15:22:04 -6.54 -4.61 -518.593766 2 1 +2.5275 iter: 42 15:23:06 -6.44 -4.69 -518.592943 1 1 +2.5267 iter: 43 15:24:09 -6.52 -4.60 -518.592714 2 1 +2.5273 iter: 44 15:25:11 -6.61 -4.59 -518.592389 2 1 +2.5279 iter: 45 15:26:13 -5.71 -4.60 -518.594570 2 1 +2.5313 iter: 46 15:27:16 -5.90 -5.05 -518.595485 1 1 +2.5310 iter: 47 15:28:18 -6.19 -4.97 -518.595693 2 1 +2.5310 iter: 48 15:29:20 -6.26 -4.85 -518.596372 2 1 +2.5296 iter: 49 15:30:23 -6.56 -4.94 -518.596032 2 1 +2.5315 iter: 50 15:31:25 -6.57 -4.60 -518.596795 2 1 +2.5315 iter: 51 15:32:28 -6.47 -4.96 -518.596098 2 1 +2.5314 iter: 52 15:33:30 -6.65 -4.75 -518.596647 2 1 +2.5314 iter: 53 15:34:32 -7.27 -4.95 -518.596654 2 1 +2.5299 iter: 54 15:35:35 -6.56 -4.90 -518.597320 2 1 +2.5260 iter: 55 15:36:37 -6.64 -5.11 -518.597350 2 1 +2.5228 iter: 56 15:37:39 -6.80 -5.07 -518.597703 2 1 +2.5218 iter: 57 15:38:41 -7.06 -4.92 -518.597772 2 1 +2.5197 iter: 58 15:39:44 -7.18 -5.06 -518.597893 2 1 +2.5163 iter: 59 15:40:46 -7.02 -5.10 -518.598030 2 1 +2.5095 iter: 60 15:41:49 -7.02 -5.13 -518.597780 2 1 +2.5090 iter: 61 15:42:51 -7.05 -5.23 -518.597927 2 1 +2.5026 iter: 62 15:43:53 -7.33 -5.33 -518.598038 2 1 +2.5024 iter: 63 15:44:56 -7.44 -5.15 -518.597988 2 1 +2.5007 Converged after 63 iterations. Dipole moment: (-68.830537, -44.986533, -0.280582) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.501236) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002543) 1 O ( 0.000000, 0.000000, 0.024846) 2 O ( 0.000000, 0.000000, -0.009580) 3 O ( 0.000000, 0.000000, -0.009767) 4 O ( 0.000000, 0.000000, -0.013159) 5 O ( 0.000000, 0.000000, -0.000436) 6 O ( 0.000000, 0.000000, -0.000992) 7 O ( 0.000000, 0.000000, -0.000665) 8 O ( 0.000000, 0.000000, 0.005396) 9 O ( 0.000000, 0.000000, -0.005691) 10 O ( 0.000000, 0.000000, -0.000719) 11 O ( 0.000000, 0.000000, -0.002165) 12 O ( 0.000000, 0.000000, 0.096484) 13 O ( 0.000000, 0.000000, -0.006266) 14 O ( 0.000000, 0.000000, 0.000512) 15 O ( 0.000000, 0.000000, 0.024072) 16 O ( 0.000000, 0.000000, -0.009492) 17 O ( 0.000000, 0.000000, -0.009280) 18 O ( 0.000000, 0.000000, -0.004950) 19 O ( 0.000000, 0.000000, 0.000589) 20 O ( 0.000000, 0.000000, -0.000865) 21 O ( 0.000000, 0.000000, -0.000739) 22 O ( 0.000000, 0.000000, 0.000522) 23 O ( 0.000000, 0.000000, -0.002200) 24 O ( 0.000000, 0.000000, 0.000963) 25 O ( 0.000000, 0.000000, -0.000483) 26 O ( 0.000000, 0.000000, -0.035678) 27 O ( 0.000000, 0.000000, 0.003309) 28 O ( 0.000000, 0.000000, -0.000348) 29 O ( 0.000000, 0.000000, 0.023692) 30 O ( 0.000000, 0.000000, -0.009337) 31 O ( 0.000000, 0.000000, -0.009539) 32 O ( 0.000000, 0.000000, -0.007169) 33 O ( 0.000000, 0.000000, 0.001434) 34 O ( 0.000000, 0.000000, -0.000899) 35 O ( 0.000000, 0.000000, -0.000900) 36 O ( 0.000000, 0.000000, -0.016143) 37 O ( 0.000000, 0.000000, 0.046242) 38 O ( 0.000000, 0.000000, -0.000649) 39 O ( 0.000000, 0.000000, -0.002616) 40 O ( 0.000000, 0.000000, -0.032594) 41 O ( 0.000000, 0.000000, 0.075987) 42 O ( 0.000000, 0.000000, 0.035543) 43 O ( 0.000000, 0.000000, 0.137202) 44 O ( 0.000000, 0.000000, 0.139216) 45 O ( 0.000000, 0.000000, 0.136487) 46 Ru ( 0.000000, 0.000000, -0.150193) 47 Ru ( 0.000000, 0.000000, 0.570711) 48 Ru ( 0.000000, 0.000000, -0.064417) 49 Ru ( 0.000000, 0.000000, 0.037801) 50 Ru ( 0.000000, 0.000000, -0.032853) 51 Ru ( 0.000000, 0.000000, -0.013461) 52 Ru ( 0.000000, 0.000000, -0.046271) 53 Ru ( 0.000000, 0.000000, 0.414904) 54 Ru ( 0.000000, 0.000000, -0.137502) 55 Ru ( 0.000000, 0.000000, 0.555907) 56 Ru ( 0.000000, 0.000000, -0.081658) 57 Ru ( 0.000000, 0.000000, 0.024500) 58 Ru ( 0.000000, 0.000000, -0.010736) 59 Ru ( 0.000000, 0.000000, -0.024097) 60 Ru ( 0.000000, 0.000000, -0.160467) 61 Ru ( 0.000000, 0.000000, -0.517907) 62 Ru ( 0.000000, 0.000000, -0.137600) 63 Ru ( 0.000000, 0.000000, 0.549272) 64 Ru ( 0.000000, 0.000000, -0.059340) 65 Ru ( 0.000000, 0.000000, 0.030981) 66 Ru ( 0.000000, 0.000000, 0.040824) 67 Ru ( 0.000000, 0.000000, -0.142023) 68 Ru ( 0.000000, 0.000000, 0.196196) 69 O ( 0.000000, 0.000000, -0.026918) 70 O ( 0.000000, 0.000000, -0.042820) 71 Ni ( 0.000000, 0.000000, 0.938845) 72 O ( 0.000000, 0.000000, 0.012019) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +394.379142 Potential: -553.615705 External: +0.000000 XC: -381.493868 Entropy (-ST): -1.642480 Local: +22.953683 -------------------------- Free energy: -519.419228 Extrapolated: -518.597988 Dipole-layer corrected work functions: 5.648943, 6.500205 eV Spin contamination: 2.174844 electrons Fermi level: -6.07457 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20485 0.26210 -6.03441 0.13364 0 338 -6.16086 0.23442 -6.01938 0.12181 0 339 -6.11556 0.20035 -5.99513 0.10374 0 340 -6.05897 0.15369 -5.96416 0.08299 1 337 -6.20040 0.25958 -6.08772 0.17761 1 338 -6.16261 0.23563 -6.05390 0.14950 1 339 -6.10511 0.19192 -5.97912 0.09266 1 340 -6.08304 0.17371 -5.94470 0.07146 No gap Forces in eV/Ang: 0 O 0.00036 -0.01757 -0.32241 1 O -0.00186 -0.02403 0.47033 2 O -0.47053 -0.00066 -0.66821 3 O 0.47132 0.00235 -0.66803 4 O 0.00738 0.01966 -0.03874 5 O -0.04491 0.08006 0.41872 6 O -0.00607 0.01351 -0.05926 7 O 0.00470 0.00424 -0.06677 8 O -0.00756 -0.01433 0.00362 9 O -0.00842 0.01211 0.01790 10 O -0.00403 0.00220 0.00532 11 O 0.00024 0.00201 0.00749 12 O -0.01604 0.01218 0.02542 13 O 0.02154 -0.01444 0.00846 14 O -0.00098 0.01669 -0.32508 15 O 0.00588 0.01739 0.44750 16 O -0.46835 -0.00532 -0.66679 17 O 0.47078 -0.00398 -0.66628 18 O 0.00908 -0.02566 -0.00349 19 O -0.04319 -0.08470 0.37702 20 O -0.05907 -0.01280 -0.03081 21 O 0.04600 -0.00444 -0.04133 22 O -0.00251 0.02355 0.00478 23 O 0.00414 -0.01239 -0.00711 24 O 0.00441 0.00194 -0.00704 25 O -0.00749 -0.00017 -0.00421 26 O -0.00989 0.04451 0.08878 27 O 0.05712 -0.09752 -0.00187 28 O 0.00000 0.00499 -0.33918 29 O -0.00571 0.00241 0.42322 30 O -0.46848 0.00443 -0.66777 31 O 0.46931 0.00284 -0.66541 32 O -0.00203 -0.00299 -0.00471 33 O -0.03671 0.02516 0.29575 34 O -0.04832 -0.00374 -0.03964 35 O 0.03828 -0.00117 -0.03016 36 O 0.00373 0.01512 0.04561 37 O 0.03734 0.02107 -0.02746 38 O -0.00196 0.00348 -0.00370 39 O 0.00409 -0.00590 -0.00366 40 O -0.02214 -0.02190 -0.01558 41 O -0.05127 -0.03876 -0.01116 42 O -0.08749 0.09877 0.02719 43 O -0.00056 0.00590 1.51787 44 O 0.00199 -0.00786 1.50206 45 O 0.00149 -0.00001 1.51928 46 Ru 0.00021 -0.00379 1.63664 47 Ru -0.00488 0.00757 -2.46472 48 Ru 0.00909 0.07708 0.25018 49 Ru -0.00546 0.02402 -0.32116 50 Ru -0.00646 0.00844 -0.01589 51 Ru -0.00910 -0.01965 0.01638 52 Ru -0.00475 -0.00845 0.00006 53 Ru -0.00120 0.00804 -0.02612 54 Ru -0.00084 0.00432 1.63909 55 Ru -0.00529 0.00893 -2.43946 56 Ru -0.00972 -0.07755 0.33318 57 Ru 0.01510 -0.02503 -0.33288 58 Ru -0.00366 -0.00764 -0.02352 59 Ru -0.01310 0.01846 -0.05488 60 Ru -0.00338 -0.10494 0.02685 61 Ru 0.00853 -0.07094 0.01781 62 Ru -0.00348 -0.00086 1.63920 63 Ru 0.00094 -0.01609 -2.45272 64 Ru 0.03174 0.01930 0.29389 65 Ru 0.01133 -0.01014 -0.34484 66 Ru -0.00880 0.00781 -0.01419 67 Ru -0.00241 -0.00071 -0.05125 68 Ru 0.11055 0.10821 -0.03305 69 O -0.00911 0.05486 -0.02192 70 O -0.00226 0.01561 0.01158 71 Ni 0.02009 0.11277 0.09537 72 O -0.01990 0.00505 0.00237 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199927 0.010088 20.163554 ( 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 0.008337 0.009477 23.384476 ( 0.0000, 0.0000, 0.0000) 9 O 3.206124 -0.008737 22.757075 ( 0.0000, 0.0000, 0.0000) 10 O 1.243728 1.555455 21.426015 ( 0.0000, 0.0000, 0.0000) 11 O 5.137269 1.558443 21.438338 ( 0.0000, 0.0000, 0.0000) 12 O 0.059133 -0.014534 25.789936 ( 0.0000, 0.0000, 0.0000) 13 O 4.424994 1.572181 24.707522 ( 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 3.191881 3.100698 20.171069 ( 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 0.010076 3.120218 23.385889 ( 0.0000, 0.0000, 0.0000) 23 O 3.189484 3.144514 22.747083 ( 0.0000, 0.0000, 0.0000) 24 O 1.235805 4.656343 21.401871 ( 0.0000, 0.0000, 0.0000) 25 O 5.153680 4.658093 21.418566 ( 0.0000, 0.0000, 0.0000) 26 O 0.033495 3.135725 25.765726 ( 0.0000, 0.0000, 0.0000) 27 O 4.361184 4.682831 24.646050 ( 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 3.197406 6.220054 20.167226 ( 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 0.035692 6.198768 23.381730 ( 0.0000, 0.0000, 0.0000) 37 O 3.164649 6.221059 22.558253 ( 0.0000, 0.0000, 0.0000) 38 O 1.232542 7.780155 21.411283 ( 0.0000, 0.0000, 0.0000) 39 O 5.153683 7.774176 21.420263 ( 0.0000, 0.0000, 0.0000) 40 O 0.256582 6.148172 25.852876 ( 0.0000, 0.0000, 0.0000) 41 O 4.486450 7.753596 24.755875 ( 0.0000, 0.0000, 0.0000) 42 O 2.035244 7.717531 24.701637 ( 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 -0.006802 0.005857 21.421677 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187326 1.535073 21.476443 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219067 -0.086855 24.937550 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019562 1.548265 24.688654 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000920 3.104564 21.424019 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.186665 4.649167 21.417174 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200636 3.093203 24.768576 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.119380 4.702576 24.744463 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000395 6.215357 21.410788 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193023 7.810162 21.438416 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.049954 7.755382 24.691745 ( 0.0000, 0.0000, 0.0000) 69 O 2.665713 3.539571 26.316359 ( 0.0000, 0.0000, 0.0000) 70 O 3.212532 0.025081 26.627526 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.261224 6.222835 24.452509 ( 0.0000, 0.0000, 2.8000) 72 O 1.988082 1.492265 24.656061 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:47:28 -2.32 +inf -518.647375 3 1 +2.5806 iter: 2 15:48:30 -2.50 -2.64 -525.957210 2 1 +1.7171 iter: 3 15:49:33 -2.59 -1.69 -518.533245 3 1 +2.1300 iter: 4 15:50:35 -3.31 -2.99 -518.579371 3 1 +2.3962 iter: 5 15:51:38 -3.57 -3.27 -518.591670 2 1 +2.5146 iter: 6 15:52:40 -4.01 -3.03 -518.596650 2 1 +2.5277 iter: 7 15:53:43 -4.53 -3.52 -518.605386 2 1 +2.5160 iter: 8 15:54:46 -5.13 -3.31 -518.600082 2 1 +2.5117 iter: 9 15:55:49 -5.40 -3.44 -518.597920 2 1 +2.5418 iter: 10 15:56:51 -5.22 -3.54 -518.598197 2 1 +2.5364 iter: 11 15:57:53 -5.00 -3.74 -518.596915 2 1 +2.5437 iter: 12 15:58:56 -5.39 -3.95 -518.597268 2 1 +2.5469 iter: 13 15:59:58 -5.79 -3.99 -518.602356 2 1 +2.5413 iter: 14 16:01:00 -5.97 -3.66 -518.597944 2 1 +2.5444 iter: 15 16:02:03 -6.47 -4.20 -518.598102 2 1 +2.5521 iter: 16 16:03:05 -6.74 -4.06 -518.598834 2 1 +2.5490 iter: 17 16:04:07 -7.09 -4.27 -518.598931 2 1 +2.5499 iter: 18 16:05:09 -6.81 -4.36 -518.599092 2 1 +2.5527 iter: 19 16:06:12 -6.62 -4.49 -518.599913 2 1 +2.5554 iter: 20 16:07:14 -6.73 -4.48 -518.599503 2 1 +2.5572 iter: 21 16:08:16 -6.87 -4.60 -518.599597 2 1 +2.5619 iter: 22 16:09:19 -7.01 -4.37 -518.600281 2 1 +2.5598 iter: 23 16:10:21 -7.25 -4.59 -518.600306 2 1 +2.5611 iter: 24 16:11:24 -7.43 -4.81 -518.600320 2 1 +2.5622 Converged after 24 iterations. Dipole moment: (-69.076710, -45.307929, -0.280836) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.553228) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.002913) 1 O ( 0.000000, 0.000000, 0.024870) 2 O ( 0.000000, 0.000000, -0.010262) 3 O ( 0.000000, 0.000000, -0.010459) 4 O ( 0.000000, 0.000000, -0.013027) 5 O ( 0.000000, 0.000000, -0.000209) 6 O ( 0.000000, 0.000000, -0.000989) 7 O ( 0.000000, 0.000000, -0.000668) 8 O ( 0.000000, 0.000000, 0.005839) 9 O ( 0.000000, 0.000000, -0.005271) 10 O ( 0.000000, 0.000000, -0.000785) 11 O ( 0.000000, 0.000000, -0.002260) 12 O ( 0.000000, 0.000000, 0.105279) 13 O ( 0.000000, 0.000000, -0.005625) 14 O ( 0.000000, 0.000000, 0.000371) 15 O ( 0.000000, 0.000000, 0.024026) 16 O ( 0.000000, 0.000000, -0.010091) 17 O ( 0.000000, 0.000000, -0.009869) 18 O ( 0.000000, 0.000000, -0.004423) 19 O ( 0.000000, 0.000000, 0.000896) 20 O ( 0.000000, 0.000000, -0.000923) 21 O ( 0.000000, 0.000000, -0.000783) 22 O ( 0.000000, 0.000000, 0.000326) 23 O ( 0.000000, 0.000000, -0.002184) 24 O ( 0.000000, 0.000000, 0.000849) 25 O ( 0.000000, 0.000000, -0.000236) 26 O ( 0.000000, 0.000000, -0.040862) 27 O ( 0.000000, 0.000000, 0.001872) 28 O ( 0.000000, 0.000000, -0.000542) 29 O ( 0.000000, 0.000000, 0.023668) 30 O ( 0.000000, 0.000000, -0.009914) 31 O ( 0.000000, 0.000000, -0.010140) 32 O ( 0.000000, 0.000000, -0.007072) 33 O ( 0.000000, 0.000000, 0.001637) 34 O ( 0.000000, 0.000000, -0.000938) 35 O ( 0.000000, 0.000000, -0.000939) 36 O ( 0.000000, 0.000000, -0.015199) 37 O ( 0.000000, 0.000000, 0.048831) 38 O ( 0.000000, 0.000000, -0.000774) 39 O ( 0.000000, 0.000000, -0.002775) 40 O ( 0.000000, 0.000000, -0.034189) 41 O ( 0.000000, 0.000000, 0.080438) 42 O ( 0.000000, 0.000000, 0.037414) 43 O ( 0.000000, 0.000000, 0.136807) 44 O ( 0.000000, 0.000000, 0.138809) 45 O ( 0.000000, 0.000000, 0.135946) 46 Ru ( 0.000000, 0.000000, -0.162552) 47 Ru ( 0.000000, 0.000000, 0.573808) 48 Ru ( 0.000000, 0.000000, -0.065406) 49 Ru ( 0.000000, 0.000000, 0.040384) 50 Ru ( 0.000000, 0.000000, -0.038134) 51 Ru ( 0.000000, 0.000000, -0.012793) 52 Ru ( 0.000000, 0.000000, -0.049785) 53 Ru ( 0.000000, 0.000000, 0.437294) 54 Ru ( 0.000000, 0.000000, -0.148936) 55 Ru ( 0.000000, 0.000000, 0.555887) 56 Ru ( 0.000000, 0.000000, -0.083671) 57 Ru ( 0.000000, 0.000000, 0.025097) 58 Ru ( 0.000000, 0.000000, -0.008103) 59 Ru ( 0.000000, 0.000000, -0.020941) 60 Ru ( 0.000000, 0.000000, -0.156330) 61 Ru ( 0.000000, 0.000000, -0.562597) 62 Ru ( 0.000000, 0.000000, -0.145706) 63 Ru ( 0.000000, 0.000000, 0.550181) 64 Ru ( 0.000000, 0.000000, -0.059784) 65 Ru ( 0.000000, 0.000000, 0.033614) 66 Ru ( 0.000000, 0.000000, 0.041929) 67 Ru ( 0.000000, 0.000000, -0.140585) 68 Ru ( 0.000000, 0.000000, 0.237086) 69 O ( 0.000000, 0.000000, -0.025268) 70 O ( 0.000000, 0.000000, -0.044896) 71 Ni ( 0.000000, 0.000000, 0.980860) 72 O ( 0.000000, 0.000000, 0.012329) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.047254 Potential: -554.114539 External: +0.000000 XC: -381.652679 Entropy (-ST): -1.646448 Local: +22.942869 -------------------------- Free energy: -519.423544 Extrapolated: -518.600320 Dipole-layer corrected work functions: 5.649139, 6.501172 eV Spin contamination: 2.279575 electrons Fermi level: -6.07516 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20543 0.26210 -6.03286 0.13194 0 338 -6.16794 0.23888 -6.02018 0.12198 0 339 -6.11763 0.20154 -5.99476 0.10306 0 340 -6.06184 0.15559 -5.96314 0.08199 1 337 -6.20148 0.25986 -6.08851 0.17778 1 338 -6.15872 0.23251 -6.05048 0.14621 1 339 -6.10746 0.19335 -5.97996 0.09283 1 340 -6.08515 0.17499 -5.94507 0.07134 No gap Forces in eV/Ang: 0 O 0.00023 -0.01711 -0.32138 1 O -0.00269 -0.02610 0.46771 2 O -0.46952 -0.00084 -0.66867 3 O 0.47040 0.00231 -0.66844 4 O -0.00396 -0.00380 -0.00003 5 O -0.04542 0.08281 0.41657 6 O -0.00321 0.01544 -0.06321 7 O 0.00230 0.00623 -0.06944 8 O 0.00982 0.00558 -0.03011 9 O -0.00537 -0.00634 -0.00103 10 O -0.00226 -0.00125 -0.00080 11 O -0.01095 -0.00060 0.00361 12 O 0.00020 0.06069 0.04384 13 O 0.01785 -0.04725 0.00592 14 O -0.00099 0.01597 -0.32434 15 O 0.00491 0.01944 0.44513 16 O -0.46725 -0.00536 -0.66693 17 O 0.46975 -0.00405 -0.66659 18 O 0.00201 -0.01001 -0.00400 19 O -0.04397 -0.08754 0.36908 20 O -0.06045 -0.01395 -0.02737 21 O 0.04754 -0.00664 -0.03733 22 O 0.01109 0.02483 0.00124 23 O -0.00204 -0.00770 -0.02679 24 O -0.02391 0.00677 -0.02222 25 O 0.01100 0.00811 -0.02288 26 O 0.00396 -0.05475 0.06233 27 O -0.08837 0.00398 -0.02416 28 O -0.00032 0.00525 -0.33824 29 O -0.00551 0.00130 0.42097 30 O -0.46705 0.00474 -0.66816 31 O 0.46816 0.00295 -0.66572 32 O -0.00474 0.00528 -0.04683 33 O -0.03655 0.02579 0.28574 34 O -0.04704 -0.00488 -0.03715 35 O 0.03700 -0.00121 -0.02812 36 O 0.03054 0.01329 0.00740 37 O 0.01390 0.01946 0.04326 38 O -0.00630 -0.00012 -0.01444 39 O -0.00545 0.00326 -0.02334 40 O -0.03075 -0.02707 -0.10927 41 O 0.09657 0.04220 0.01646 42 O 0.03297 0.06941 0.02464 43 O -0.00075 0.00550 1.51619 44 O 0.00203 -0.00741 1.49937 45 O 0.00165 -0.00028 1.51812 46 Ru 0.00010 -0.00366 1.63517 47 Ru -0.00451 0.00818 -2.46555 48 Ru 0.01231 0.08855 0.22616 49 Ru -0.00461 0.02390 -0.32512 50 Ru -0.00506 -0.01895 -0.00339 51 Ru 0.00178 0.00091 0.02134 52 Ru 0.01671 0.01178 -0.03273 53 Ru -0.03204 0.06571 0.03093 54 Ru -0.00117 0.00440 1.63778 55 Ru -0.00562 0.00766 -2.43678 56 Ru -0.00509 -0.08968 0.33229 57 Ru 0.01578 -0.02251 -0.33624 58 Ru -0.00756 0.03340 0.00589 59 Ru 0.02801 -0.02131 0.06592 60 Ru -0.00196 0.06411 -0.00392 61 Ru 0.00519 0.06616 0.04912 62 Ru -0.00334 -0.00107 1.63876 63 Ru 0.00064 -0.01490 -2.45268 64 Ru 0.03079 0.02211 0.26889 65 Ru 0.01168 -0.01347 -0.34934 66 Ru -0.00797 -0.01532 0.06506 67 Ru 0.00970 0.03246 0.03344 68 Ru -0.15788 -0.09539 0.00901 69 O 0.01052 0.02004 -0.06100 70 O -0.01023 0.01965 0.04171 71 Ni 0.07084 -0.07729 -0.02584 72 O 0.01687 -0.02879 0.00140 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199751 0.009684 20.164259 ( 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 0.008577 0.009782 23.384108 ( 0.0000, 0.0000, 0.0000) 9 O 3.206224 -0.009027 22.756733 ( 0.0000, 0.0000, 0.0000) 10 O 1.243780 1.555402 21.425910 ( 0.0000, 0.0000, 0.0000) 11 O 5.137156 1.558401 21.438237 ( 0.0000, 0.0000, 0.0000) 12 O 0.059429 -0.014144 25.789930 ( 0.0000, 0.0000, 0.0000) 13 O 4.424778 1.571964 24.707428 ( 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 3.191733 3.101074 20.171084 ( 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 0.010228 3.120038 23.385817 ( 0.0000, 0.0000, 0.0000) 23 O 3.189390 3.144667 22.746947 ( 0.0000, 0.0000, 0.0000) 24 O 1.235480 4.656376 21.401777 ( 0.0000, 0.0000, 0.0000) 25 O 5.153930 4.658177 21.418414 ( 0.0000, 0.0000, 0.0000) 26 O 0.033716 3.134361 25.764757 ( 0.0000, 0.0000, 0.0000) 27 O 4.359217 4.684679 24.645850 ( 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 3.197395 6.220163 20.166831 ( 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 0.035930 6.198625 23.380987 ( 0.0000, 0.0000, 0.0000) 37 O 3.164101 6.220870 22.559200 ( 0.0000, 0.0000, 0.0000) 38 O 1.232513 7.780089 21.411207 ( 0.0000, 0.0000, 0.0000) 39 O 5.153557 7.774315 21.420097 ( 0.0000, 0.0000, 0.0000) 40 O 0.256667 6.148301 25.852061 ( 0.0000, 0.0000, 0.0000) 41 O 4.488376 7.754738 24.756253 ( 0.0000, 0.0000, 0.0000) 42 O 2.037190 7.716417 24.701388 ( 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 -0.006735 0.005512 21.421930 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187511 1.535442 21.476358 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219323 -0.086582 24.937187 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019260 1.548790 24.689419 ( 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 -0.000932 3.105041 21.424499 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187189 4.648607 21.418856 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200669 3.095790 24.768060 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.119457 4.704527 24.744612 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000474 6.215062 21.411691 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193165 7.810509 21.439704 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.046330 7.752434 24.692420 ( 0.0000, 0.0000, 0.0000) 69 O 2.665997 3.538758 26.316126 ( 0.0000, 0.0000, 0.0000) 70 O 3.212470 0.024993 26.627762 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.261574 6.219969 24.450488 ( 0.0000, 0.0000, 2.8000) 72 O 1.988621 1.491879 24.656035 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:13:56 -3.42 +inf -518.614236 2 1 +2.5542 iter: 2 16:14:59 -3.79 -3.32 -518.820598 3 1 +2.6451 iter: 3 16:16:01 -3.92 -2.36 -518.606801 2 1 +2.5582 iter: 4 16:17:04 -4.53 -3.38 -518.607890 3 1 +2.5619 iter: 5 16:18:07 -4.93 -3.62 -518.608350 2 1 +2.5432 iter: 6 16:19:08 -5.28 -3.55 -518.602921 2 1 +2.5598 iter: 7 16:20:10 -6.01 -3.83 -518.603100 2 1 +2.5641 iter: 8 16:21:13 -6.30 -3.88 -518.603920 2 1 +2.5612 iter: 9 16:22:16 -6.13 -4.12 -518.605326 2 1 +2.5553 iter: 10 16:23:18 -6.02 -3.99 -518.603974 2 1 +2.5596 iter: 11 16:24:22 -6.31 -4.48 -518.604482 2 1 +2.5608 iter: 12 16:25:36 -6.84 -4.60 -518.604526 2 1 +2.5583 iter: 13 16:26:38 -7.16 -4.44 -518.604342 2 1 +2.5603 iter: 14 16:27:40 -7.70 -4.73 -518.604407 2 1 +2.5608 Converged after 14 iterations. Dipole moment: (-68.981903, -45.302865, -0.280531) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.560624) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003170) 1 O ( 0.000000, 0.000000, 0.024836) 2 O ( 0.000000, 0.000000, -0.010803) 3 O ( 0.000000, 0.000000, -0.011010) 4 O ( 0.000000, 0.000000, -0.013149) 5 O ( 0.000000, 0.000000, -0.000215) 6 O ( 0.000000, 0.000000, -0.001033) 7 O ( 0.000000, 0.000000, -0.000700) 8 O ( 0.000000, 0.000000, 0.006231) 9 O ( 0.000000, 0.000000, -0.005077) 10 O ( 0.000000, 0.000000, -0.000808) 11 O ( 0.000000, 0.000000, -0.002330) 12 O ( 0.000000, 0.000000, 0.110619) 13 O ( 0.000000, 0.000000, -0.005690) 14 O ( 0.000000, 0.000000, 0.000252) 15 O ( 0.000000, 0.000000, 0.023994) 16 O ( 0.000000, 0.000000, -0.010578) 17 O ( 0.000000, 0.000000, -0.010353) 18 O ( 0.000000, 0.000000, -0.004617) 19 O ( 0.000000, 0.000000, 0.000996) 20 O ( 0.000000, 0.000000, -0.000942) 21 O ( 0.000000, 0.000000, -0.000799) 22 O ( 0.000000, 0.000000, 0.000384) 23 O ( 0.000000, 0.000000, -0.002336) 24 O ( 0.000000, 0.000000, 0.000983) 25 O ( 0.000000, 0.000000, -0.000194) 26 O ( 0.000000, 0.000000, -0.042321) 27 O ( 0.000000, 0.000000, 0.001355) 28 O ( 0.000000, 0.000000, -0.000637) 29 O ( 0.000000, 0.000000, 0.023624) 30 O ( 0.000000, 0.000000, -0.010394) 31 O ( 0.000000, 0.000000, -0.010630) 32 O ( 0.000000, 0.000000, -0.007143) 33 O ( 0.000000, 0.000000, 0.001854) 34 O ( 0.000000, 0.000000, -0.000963) 35 O ( 0.000000, 0.000000, -0.000965) 36 O ( 0.000000, 0.000000, -0.015858) 37 O ( 0.000000, 0.000000, 0.049188) 38 O ( 0.000000, 0.000000, -0.000828) 39 O ( 0.000000, 0.000000, -0.002896) 40 O ( 0.000000, 0.000000, -0.034993) 41 O ( 0.000000, 0.000000, 0.081589) 42 O ( 0.000000, 0.000000, 0.038355) 43 O ( 0.000000, 0.000000, 0.138271) 44 O ( 0.000000, 0.000000, 0.140339) 45 O ( 0.000000, 0.000000, 0.137397) 46 Ru ( 0.000000, 0.000000, -0.170879) 47 Ru ( 0.000000, 0.000000, 0.580730) 48 Ru ( 0.000000, 0.000000, -0.066973) 49 Ru ( 0.000000, 0.000000, 0.041813) 50 Ru ( 0.000000, 0.000000, -0.041355) 51 Ru ( 0.000000, 0.000000, -0.012657) 52 Ru ( 0.000000, 0.000000, -0.054210) 53 Ru ( 0.000000, 0.000000, 0.449610) 54 Ru ( 0.000000, 0.000000, -0.156407) 55 Ru ( 0.000000, 0.000000, 0.561835) 56 Ru ( 0.000000, 0.000000, -0.085603) 57 Ru ( 0.000000, 0.000000, 0.025574) 58 Ru ( 0.000000, 0.000000, -0.006780) 59 Ru ( 0.000000, 0.000000, -0.021278) 60 Ru ( 0.000000, 0.000000, -0.157961) 61 Ru ( 0.000000, 0.000000, -0.583603) 62 Ru ( 0.000000, 0.000000, -0.151555) 63 Ru ( 0.000000, 0.000000, 0.556318) 64 Ru ( 0.000000, 0.000000, -0.060991) 65 Ru ( 0.000000, 0.000000, 0.035146) 66 Ru ( 0.000000, 0.000000, 0.042070) 67 Ru ( 0.000000, 0.000000, -0.141538) 68 Ru ( 0.000000, 0.000000, 0.259908) 69 O ( 0.000000, 0.000000, -0.025266) 70 O ( 0.000000, 0.000000, -0.047768) 71 Ni ( 0.000000, 0.000000, 0.987612) 72 O ( 0.000000, 0.000000, 0.012729) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.095527 Potential: -554.148358 External: +0.000000 XC: -381.672850 Entropy (-ST): -1.641745 Local: +22.942147 -------------------------- Free energy: -519.425279 Extrapolated: -518.604407 Dipole-layer corrected work functions: 5.648861, 6.499968 eV Spin contamination: 2.347688 electrons Fermi level: -6.07441 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20501 0.26228 -6.03217 0.13197 0 338 -6.16681 0.23861 -6.02024 0.12259 0 339 -6.11793 0.20237 -5.99449 0.10339 0 340 -6.06216 0.15646 -5.96253 0.08207 1 337 -6.20111 0.26007 -6.08888 0.17870 1 338 -6.15938 0.23350 -6.05059 0.14691 1 339 -6.10648 0.19316 -5.97870 0.09248 1 340 -6.08316 0.17395 -5.94325 0.07074 No gap Forces in eV/Ang: 0 O 0.00023 -0.01731 -0.32134 1 O -0.00252 -0.02585 0.46825 2 O -0.47027 -0.00083 -0.66821 3 O 0.47111 0.00228 -0.66800 4 O -0.00113 0.00216 -0.00796 5 O -0.04560 0.08220 0.41722 6 O -0.00397 0.01496 -0.06350 7 O 0.00301 0.00583 -0.07003 8 O 0.00229 -0.00748 -0.01035 9 O -0.00333 0.00219 0.00378 10 O -0.00439 0.00045 0.00043 11 O -0.00508 0.00047 0.00537 12 O -0.00587 0.03423 0.03212 13 O 0.01422 -0.02533 0.00502 14 O -0.00096 0.01628 -0.32438 15 O 0.00514 0.01919 0.44567 16 O -0.46804 -0.00541 -0.66660 17 O 0.47052 -0.00411 -0.66621 18 O 0.00379 -0.01076 -0.00021 19 O -0.04426 -0.08647 0.37168 20 O -0.06038 -0.01407 -0.02920 21 O 0.04740 -0.00660 -0.03946 22 O 0.00559 0.03012 0.00931 23 O 0.00091 -0.00999 -0.01713 24 O -0.00756 0.00606 -0.01312 25 O 0.00315 0.00638 -0.01207 26 O -0.00319 -0.01112 0.07057 27 O -0.03090 -0.02158 -0.01599 28 O -0.00024 0.00506 -0.33876 29 O -0.00546 0.00147 0.42039 30 O -0.46781 0.00476 -0.66774 31 O 0.46884 0.00304 -0.66533 32 O -0.00355 0.00131 -0.02319 33 O -0.03698 0.02527 0.29183 34 O -0.04749 -0.00425 -0.03928 35 O 0.03741 -0.00086 -0.03024 36 O 0.02011 0.01139 0.02006 37 O 0.01991 0.01913 0.02010 38 O -0.00300 -0.00112 -0.00923 39 O -0.00218 -0.00087 -0.01462 40 O -0.02623 -0.01415 -0.05611 41 O 0.02975 0.00794 0.01095 42 O 0.00032 0.06362 0.02254 43 O -0.00069 0.00583 1.51608 44 O 0.00204 -0.00787 1.49941 45 O 0.00164 -0.00013 1.51831 46 Ru 0.00010 -0.00374 1.63598 47 Ru -0.00460 0.00825 -2.46584 48 Ru 0.01167 0.08629 0.23441 49 Ru -0.00482 0.02403 -0.32359 50 Ru -0.00455 -0.00448 -0.00972 51 Ru -0.00233 -0.00565 0.01363 52 Ru 0.00448 0.00700 -0.00511 53 Ru -0.01527 0.03067 -0.00133 54 Ru -0.00109 0.00455 1.63878 55 Ru -0.00559 0.00790 -2.43737 56 Ru -0.00613 -0.08722 0.33459 57 Ru 0.01563 -0.02248 -0.33443 58 Ru -0.00510 0.00931 -0.00716 59 Ru 0.00925 -0.00026 0.01880 60 Ru -0.00298 0.00029 -0.01050 61 Ru 0.00383 -0.02037 0.02193 62 Ru -0.00335 -0.00116 1.63978 63 Ru 0.00071 -0.01522 -2.45277 64 Ru 0.03064 0.02142 0.27450 65 Ru 0.01174 -0.01343 -0.34757 66 Ru -0.00600 -0.00033 0.02285 67 Ru 0.00225 0.01202 0.00582 68 Ru -0.03827 0.01283 -0.00894 69 O -0.00273 0.03378 -0.03567 70 O -0.00497 0.01807 0.01818 71 Ni 0.04821 -0.00319 0.00981 72 O 0.00700 -0.00733 0.00299 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199767 0.009847 20.163979 ( 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 0.008588 0.009725 23.383857 ( 0.0000, 0.0000, 0.0000) 9 O 3.206115 -0.008922 22.756902 ( 0.0000, 0.0000, 0.0000) 10 O 1.243672 1.555416 21.425936 ( 0.0000, 0.0000, 0.0000) 11 O 5.137033 1.558408 21.438368 ( 0.0000, 0.0000, 0.0000) 12 O 0.059260 -0.013382 25.790528 ( 0.0000, 0.0000, 0.0000) 13 O 4.425174 1.571402 24.707553 ( 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 3.191857 3.100698 20.171126 ( 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 0.010387 3.120678 23.385963 ( 0.0000, 0.0000, 0.0000) 23 O 3.189397 3.144396 22.746540 ( 0.0000, 0.0000, 0.0000) 24 O 1.235337 4.656500 21.401464 ( 0.0000, 0.0000, 0.0000) 25 O 5.153955 4.658305 21.418127 ( 0.0000, 0.0000, 0.0000) 26 O 0.033629 3.134209 25.766227 ( 0.0000, 0.0000, 0.0000) 27 O 4.358998 4.683705 24.645445 ( 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 3.197318 6.220172 20.166380 ( 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 0.036365 6.198916 23.381390 ( 0.0000, 0.0000, 0.0000) 37 O 3.164664 6.221319 22.559444 ( 0.0000, 0.0000, 0.0000) 38 O 1.232447 7.780098 21.410990 ( 0.0000, 0.0000, 0.0000) 39 O 5.153498 7.774295 21.419768 ( 0.0000, 0.0000, 0.0000) 40 O 0.256145 6.147888 25.850774 ( 0.0000, 0.0000, 0.0000) 41 O 4.488763 7.754748 24.756352 ( 0.0000, 0.0000, 0.0000) 42 O 2.036779 7.718128 24.701942 ( 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 -0.006843 0.005418 21.421729 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187429 1.535267 21.476717 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219412 -0.086471 24.937275 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.018925 1.549424 24.689583 ( 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 -0.001031 3.105246 21.424377 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187337 4.648688 21.418980 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200682 3.095319 24.767890 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.119566 4.704205 24.745353 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000336 6.215033 21.412283 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193217 7.810732 21.439539 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.045859 7.752899 24.692320 ( 0.0000, 0.0000, 0.0000) 69 O 2.665850 3.539695 26.315439 ( 0.0000, 0.0000, 0.0000) 70 O 3.212349 0.025408 26.627996 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.262602 6.220408 24.451145 ( 0.0000, 0.0000, 2.8000) 72 O 1.988642 1.491729 24.656071 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:30:11 -4.27 +inf -518.623844 2 1 +2.5338 iter: 2 16:31:14 -3.58 -3.14 -519.429739 3 1 +2.6229 iter: 3 16:32:16 -3.55 -2.09 -518.597087 3 1 +2.5639 iter: 4 16:33:19 -4.20 -3.61 -518.607985 2 1 +2.5547 iter: 5 16:34:21 -4.64 -3.74 -518.606940 2 1 +2.5466 iter: 6 16:35:24 -5.15 -3.84 -518.604700 2 1 +2.5611 iter: 7 16:36:26 -5.78 -4.10 -518.604699 2 1 +2.5669 iter: 8 16:37:28 -6.13 -4.07 -518.605496 2 1 +2.5646 iter: 9 16:38:30 -6.37 -4.46 -518.606169 2 1 +2.5627 iter: 10 16:39:32 -6.89 -4.26 -518.605651 2 1 +2.5635 iter: 11 16:40:35 -7.09 -4.49 -518.605466 2 1 +2.5683 iter: 12 16:41:37 -7.03 -4.42 -518.606188 2 1 +2.5651 iter: 13 16:42:39 -7.18 -4.36 -518.605853 2 1 +2.5659 iter: 14 16:43:41 -7.34 -4.85 -518.605771 2 1 +2.5670 iter: 15 16:44:44 -7.75 -5.06 -518.605896 2 1 +2.5676 Converged after 15 iterations. Dipole moment: (-68.959301, -45.412126, -0.280473) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.565796) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003375) 1 O ( 0.000000, 0.000000, 0.024858) 2 O ( 0.000000, 0.000000, -0.011188) 3 O ( 0.000000, 0.000000, -0.011403) 4 O ( 0.000000, 0.000000, -0.013185) 5 O ( 0.000000, 0.000000, -0.000171) 6 O ( 0.000000, 0.000000, -0.001063) 7 O ( 0.000000, 0.000000, -0.000724) 8 O ( 0.000000, 0.000000, 0.006410) 9 O ( 0.000000, 0.000000, -0.004916) 10 O ( 0.000000, 0.000000, -0.000828) 11 O ( 0.000000, 0.000000, -0.002375) 12 O ( 0.000000, 0.000000, 0.113988) 13 O ( 0.000000, 0.000000, -0.005533) 14 O ( 0.000000, 0.000000, 0.000131) 15 O ( 0.000000, 0.000000, 0.024012) 16 O ( 0.000000, 0.000000, -0.010922) 17 O ( 0.000000, 0.000000, -0.010696) 18 O ( 0.000000, 0.000000, -0.004684) 19 O ( 0.000000, 0.000000, 0.001096) 20 O ( 0.000000, 0.000000, -0.000960) 21 O ( 0.000000, 0.000000, -0.000814) 22 O ( 0.000000, 0.000000, 0.000346) 23 O ( 0.000000, 0.000000, -0.002377) 24 O ( 0.000000, 0.000000, 0.001047) 25 O ( 0.000000, 0.000000, -0.000166) 26 O ( 0.000000, 0.000000, -0.042560) 27 O ( 0.000000, 0.000000, 0.001118) 28 O ( 0.000000, 0.000000, -0.000739) 29 O ( 0.000000, 0.000000, 0.023642) 30 O ( 0.000000, 0.000000, -0.010738) 31 O ( 0.000000, 0.000000, -0.010982) 32 O ( 0.000000, 0.000000, -0.007169) 33 O ( 0.000000, 0.000000, 0.002015) 34 O ( 0.000000, 0.000000, -0.000980) 35 O ( 0.000000, 0.000000, -0.000982) 36 O ( 0.000000, 0.000000, -0.016086) 37 O ( 0.000000, 0.000000, 0.049309) 38 O ( 0.000000, 0.000000, -0.000881) 39 O ( 0.000000, 0.000000, -0.002964) 40 O ( 0.000000, 0.000000, -0.035189) 41 O ( 0.000000, 0.000000, 0.082114) 42 O ( 0.000000, 0.000000, 0.038845) 43 O ( 0.000000, 0.000000, 0.138707) 44 O ( 0.000000, 0.000000, 0.140811) 45 O ( 0.000000, 0.000000, 0.137858) 46 Ru ( 0.000000, 0.000000, -0.176999) 47 Ru ( 0.000000, 0.000000, 0.583935) 48 Ru ( 0.000000, 0.000000, -0.067971) 49 Ru ( 0.000000, 0.000000, 0.042905) 50 Ru ( 0.000000, 0.000000, -0.043916) 51 Ru ( 0.000000, 0.000000, -0.012202) 52 Ru ( 0.000000, 0.000000, -0.057105) 53 Ru ( 0.000000, 0.000000, 0.457954) 54 Ru ( 0.000000, 0.000000, -0.161882) 55 Ru ( 0.000000, 0.000000, 0.564615) 56 Ru ( 0.000000, 0.000000, -0.086863) 57 Ru ( 0.000000, 0.000000, 0.026016) 58 Ru ( 0.000000, 0.000000, -0.006024) 59 Ru ( 0.000000, 0.000000, -0.021142) 60 Ru ( 0.000000, 0.000000, -0.158188) 61 Ru ( 0.000000, 0.000000, -0.594875) 62 Ru ( 0.000000, 0.000000, -0.155832) 63 Ru ( 0.000000, 0.000000, 0.559156) 64 Ru ( 0.000000, 0.000000, -0.061752) 65 Ru ( 0.000000, 0.000000, 0.036386) 66 Ru ( 0.000000, 0.000000, 0.042013) 67 Ru ( 0.000000, 0.000000, -0.141887) 68 Ru ( 0.000000, 0.000000, 0.275447) 69 O ( 0.000000, 0.000000, -0.025158) 70 O ( 0.000000, 0.000000, -0.049338) 71 Ni ( 0.000000, 0.000000, 0.988140) 72 O ( 0.000000, 0.000000, 0.013006) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.220464 Potential: -554.253310 External: +0.000000 XC: -381.697427 Entropy (-ST): -1.640421 Local: +22.944588 -------------------------- Free energy: -519.426106 Extrapolated: -518.605896 Dipole-layer corrected work functions: 5.648589, 6.499522 eV Spin contamination: 2.387500 electrons Fermi level: -6.07406 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20447 0.26218 -6.03168 0.13187 0 338 -6.16697 0.23897 -6.02009 0.12276 0 339 -6.11825 0.20291 -5.99429 0.10351 0 340 -6.06267 0.15719 -5.96214 0.08205 1 337 -6.20086 0.26013 -6.08909 0.17917 1 338 -6.15907 0.23353 -6.04970 0.14647 1 339 -6.10660 0.19355 -5.97803 0.09228 1 340 -6.08235 0.17358 -5.94245 0.07049 No gap Forces in eV/Ang: 0 O 0.00021 -0.01714 -0.32117 1 O -0.00254 -0.02597 0.46808 2 O -0.47017 -0.00084 -0.66803 3 O 0.47104 0.00226 -0.66782 4 O -0.00192 -0.00038 -0.00344 5 O -0.04589 0.08235 0.41603 6 O -0.00325 0.01509 -0.06489 7 O 0.00240 0.00616 -0.07105 8 O -0.00102 -0.00614 -0.00680 9 O -0.00052 0.00138 0.00273 10 O -0.00542 0.00027 0.00286 11 O -0.00284 0.00014 0.00776 12 O -0.00887 0.02911 0.02893 13 O 0.00924 -0.01636 0.00382 14 O -0.00088 0.01629 -0.32431 15 O 0.00508 0.01925 0.44553 16 O -0.46810 -0.00546 -0.66641 17 O 0.47060 -0.00418 -0.66602 18 O 0.00320 -0.00534 0.00327 19 O -0.04476 -0.08630 0.37087 20 O -0.06028 -0.01439 -0.02910 21 O 0.04738 -0.00728 -0.03935 22 O 0.00719 0.03195 0.01156 23 O 0.00092 -0.00691 -0.01415 24 O -0.00139 0.00671 -0.00751 25 O 0.00244 0.00627 -0.00787 26 O -0.00068 -0.00841 0.06942 27 O -0.02362 -0.01218 -0.02114 28 O -0.00028 0.00486 -0.33866 29 O -0.00535 0.00130 0.41971 30 O -0.46773 0.00485 -0.66755 31 O 0.46878 0.00311 -0.66514 32 O -0.00315 0.00010 -0.01455 33 O -0.03741 0.02511 0.29469 34 O -0.04730 -0.00424 -0.03955 35 O 0.03723 -0.00069 -0.03047 36 O 0.02028 0.00921 0.02481 37 O 0.01679 0.01524 0.02625 38 O -0.00053 -0.00159 -0.00661 39 O -0.00180 0.00032 -0.01178 40 O -0.02642 -0.00208 -0.04247 41 O 0.02073 0.01341 0.01402 42 O 0.00170 0.04041 0.01781 43 O -0.00068 0.00598 1.51621 44 O 0.00204 -0.00800 1.49941 45 O 0.00166 -0.00016 1.51843 46 Ru 0.00008 -0.00377 1.63568 47 Ru -0.00458 0.00834 -2.46580 48 Ru 0.01177 0.08632 0.23123 49 Ru -0.00461 0.02411 -0.32389 50 Ru -0.00305 -0.00098 -0.00515 51 Ru -0.00256 -0.00734 0.00425 52 Ru 0.00771 0.01634 0.00522 53 Ru -0.00698 0.01943 0.00435 54 Ru -0.00113 0.00465 1.63862 55 Ru -0.00562 0.00793 -2.43728 56 Ru -0.00599 -0.08760 0.33639 57 Ru 0.01581 -0.02109 -0.33287 58 Ru -0.00223 0.00536 -0.00244 59 Ru 0.00562 -0.00299 0.02191 60 Ru -0.01007 0.00755 -0.01093 61 Ru 0.00641 -0.02616 0.00584 62 Ru -0.00334 -0.00124 1.63975 63 Ru 0.00068 -0.01523 -2.45272 64 Ru 0.03017 0.02211 0.27342 65 Ru 0.01182 -0.01490 -0.34661 66 Ru 0.00011 0.00104 0.01459 67 Ru -0.00072 0.01719 0.00926 68 Ru -0.04486 0.01661 -0.00207 69 O -0.00382 0.03134 -0.03411 70 O -0.00272 0.01897 0.01268 71 Ni 0.03319 -0.00751 0.00030 72 O 0.00415 -0.00145 0.00474 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199733 0.010394 20.163004 ( 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 0.008489 0.009480 23.382704 ( 0.0000, 0.0000, 0.0000) 9 O 3.205769 -0.008492 22.757616 ( 0.0000, 0.0000, 0.0000) 10 O 1.243020 1.555472 21.426206 ( 0.0000, 0.0000, 0.0000) 11 O 5.136503 1.558418 21.439217 ( 0.0000, 0.0000, 0.0000) 12 O 0.058226 -0.009542 25.793606 ( 0.0000, 0.0000, 0.0000) 13 O 4.426877 1.568955 24.708112 ( 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 3.192435 3.099205 20.171586 ( 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 0.011374 3.124295 23.386965 ( 0.0000, 0.0000, 0.0000) 23 O 3.189425 3.143188 22.744522 ( 0.0000, 0.0000, 0.0000) 24 O 1.234926 4.657240 21.400147 ( 0.0000, 0.0000, 0.0000) 25 O 5.154115 4.659025 21.416849 ( 0.0000, 0.0000, 0.0000) 26 O 0.033372 3.133251 25.773986 ( 0.0000, 0.0000, 0.0000) 27 O 4.357626 4.679780 24.642873 ( 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 3.196924 6.220166 20.164430 ( 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 0.038799 6.200286 23.383761 ( 0.0000, 0.0000, 0.0000) 37 O 3.167316 6.223443 22.561527 ( 0.0000, 0.0000, 0.0000) 38 O 1.232259 7.780069 21.409985 ( 0.0000, 0.0000, 0.0000) 39 O 5.153183 7.774291 21.418140 ( 0.0000, 0.0000, 0.0000) 40 O 0.253281 6.146599 25.844629 ( 0.0000, 0.0000, 0.0000) 41 O 4.490769 7.755497 24.757283 ( 0.0000, 0.0000, 0.0000) 42 O 2.035360 7.725374 24.704539 ( 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 -0.007303 0.005086 21.420984 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187019 1.534314 21.477955 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.220153 -0.085134 24.938345 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.017623 1.552186 24.690862 ( 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 -0.001383 3.106158 21.424107 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188027 4.648806 21.420385 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200235 3.094073 24.766695 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.119905 4.702229 24.748106 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000031 6.214948 21.415031 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193314 7.812355 21.439337 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.041951 7.755111 24.692321 ( 0.0000, 0.0000, 0.0000) 69 O 2.665059 3.544354 26.311749 ( 0.0000, 0.0000, 0.0000) 70 O 3.211848 0.027702 26.628978 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.267265 6.221614 24.453341 ( 0.0000, 0.0000, 2.8000) 72 O 1.988777 1.491266 24.656405 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:47:14 -2.94 +inf -518.614888 2 1 +2.6267 iter: 2 16:48:16 -3.06 -2.91 -520.626347 3 1 +1.7879 iter: 3 16:49:19 -3.08 -1.97 -518.565522 2 1 +2.2900 iter: 4 16:50:21 -3.80 -3.36 -518.595310 2 1 +2.5001 iter: 5 16:51:22 -4.06 -3.51 -518.601423 2 1 +2.5766 iter: 6 16:52:26 -4.51 -3.32 -518.608030 2 1 +2.5762 iter: 7 16:53:28 -5.13 -3.68 -518.607598 2 1 +2.5811 iter: 8 16:54:30 -5.54 -3.76 -518.606219 2 1 +2.5801 iter: 9 16:55:33 -5.84 -3.79 -518.605743 2 1 +2.5960 iter: 10 16:56:35 -5.75 -3.76 -518.609166 2 1 +2.5829 iter: 11 16:57:37 -5.67 -3.70 -518.606491 2 1 +2.5897 iter: 12 16:58:39 -5.91 -4.27 -518.606278 2 1 +2.5960 iter: 13 16:59:41 -6.33 -4.29 -518.606899 2 1 +2.5976 iter: 14 17:00:44 -6.82 -4.40 -518.606427 2 1 +2.5972 iter: 15 17:01:46 -7.21 -4.42 -518.606508 2 1 +2.6005 iter: 16 17:02:48 -7.36 -4.39 -518.607116 2 1 +2.5995 iter: 17 17:03:50 -7.66 -4.47 -518.606870 2 1 +2.6009 Converged after 17 iterations. Dipole moment: (-68.850159, -46.004942, -0.278842) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.591690) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003559) 1 O ( 0.000000, 0.000000, 0.024879) 2 O ( 0.000000, 0.000000, -0.011317) 3 O ( 0.000000, 0.000000, -0.011538) 4 O ( 0.000000, 0.000000, -0.013298) 5 O ( 0.000000, 0.000000, -0.000061) 6 O ( 0.000000, 0.000000, -0.001049) 7 O ( 0.000000, 0.000000, -0.000712) 8 O ( 0.000000, 0.000000, 0.006417) 9 O ( 0.000000, 0.000000, -0.004983) 10 O ( 0.000000, 0.000000, -0.000841) 11 O ( 0.000000, 0.000000, -0.002417) 12 O ( 0.000000, 0.000000, 0.117712) 13 O ( 0.000000, 0.000000, -0.005154) 14 O ( 0.000000, 0.000000, 0.000018) 15 O ( 0.000000, 0.000000, 0.023987) 16 O ( 0.000000, 0.000000, -0.011015) 17 O ( 0.000000, 0.000000, -0.010793) 18 O ( 0.000000, 0.000000, -0.004663) 19 O ( 0.000000, 0.000000, 0.001214) 20 O ( 0.000000, 0.000000, -0.000954) 21 O ( 0.000000, 0.000000, -0.000811) 22 O ( 0.000000, 0.000000, 0.000345) 23 O ( 0.000000, 0.000000, -0.002303) 24 O ( 0.000000, 0.000000, 0.001052) 25 O ( 0.000000, 0.000000, -0.000113) 26 O ( 0.000000, 0.000000, -0.041231) 27 O ( 0.000000, 0.000000, 0.001130) 28 O ( 0.000000, 0.000000, -0.000842) 29 O ( 0.000000, 0.000000, 0.023641) 30 O ( 0.000000, 0.000000, -0.010838) 31 O ( 0.000000, 0.000000, -0.011090) 32 O ( 0.000000, 0.000000, -0.007158) 33 O ( 0.000000, 0.000000, 0.002153) 34 O ( 0.000000, 0.000000, -0.000961) 35 O ( 0.000000, 0.000000, -0.000970) 36 O ( 0.000000, 0.000000, -0.015794) 37 O ( 0.000000, 0.000000, 0.049598) 38 O ( 0.000000, 0.000000, -0.000909) 39 O ( 0.000000, 0.000000, -0.002944) 40 O ( 0.000000, 0.000000, -0.034876) 41 O ( 0.000000, 0.000000, 0.081998) 42 O ( 0.000000, 0.000000, 0.038709) 43 O ( 0.000000, 0.000000, 0.137568) 44 O ( 0.000000, 0.000000, 0.139679) 45 O ( 0.000000, 0.000000, 0.136809) 46 Ru ( 0.000000, 0.000000, -0.179217) 47 Ru ( 0.000000, 0.000000, 0.580679) 48 Ru ( 0.000000, 0.000000, -0.067759) 49 Ru ( 0.000000, 0.000000, 0.043509) 50 Ru ( 0.000000, 0.000000, -0.045801) 51 Ru ( 0.000000, 0.000000, -0.012456) 52 Ru ( 0.000000, 0.000000, -0.057609) 53 Ru ( 0.000000, 0.000000, 0.473744) 54 Ru ( 0.000000, 0.000000, -0.163722) 55 Ru ( 0.000000, 0.000000, 0.561409) 56 Ru ( 0.000000, 0.000000, -0.087174) 57 Ru ( 0.000000, 0.000000, 0.026210) 58 Ru ( 0.000000, 0.000000, -0.005376) 59 Ru ( 0.000000, 0.000000, -0.020178) 60 Ru ( 0.000000, 0.000000, -0.156379) 61 Ru ( 0.000000, 0.000000, -0.602603) 62 Ru ( 0.000000, 0.000000, -0.156991) 63 Ru ( 0.000000, 0.000000, 0.556048) 64 Ru ( 0.000000, 0.000000, -0.061491) 65 Ru ( 0.000000, 0.000000, 0.037185) 66 Ru ( 0.000000, 0.000000, 0.042389) 67 Ru ( 0.000000, 0.000000, -0.142937) 68 Ru ( 0.000000, 0.000000, 0.286547) 69 O ( 0.000000, 0.000000, -0.024132) 70 O ( 0.000000, 0.000000, -0.048551) 71 Ni ( 0.000000, 0.000000, 0.992274) 72 O ( 0.000000, 0.000000, 0.013201) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.421698 Potential: -554.412827 External: +0.000000 XC: -381.735363 Entropy (-ST): -1.641142 Local: +22.940193 -------------------------- Free energy: -519.427441 Extrapolated: -518.606870 Dipole-layer corrected work functions: 5.648951, 6.494935 eV Spin contamination: 2.397109 electrons Fermi level: -6.07194 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20214 0.26205 -6.02828 0.13085 0 338 -6.16566 0.23951 -6.01668 0.12175 0 339 -6.11641 0.20312 -5.99275 0.10392 0 340 -6.06253 0.15883 -5.96014 0.08212 1 337 -6.19920 0.26039 -6.08673 0.17897 1 338 -6.15790 0.23419 -6.04517 0.14449 1 339 -6.10755 0.19603 -5.97489 0.09159 1 340 -6.08081 0.17405 -5.93976 0.07017 No gap Forces in eV/Ang: 0 O 0.00022 -0.01712 -0.32224 1 O -0.00257 -0.02631 0.46766 2 O -0.46947 -0.00090 -0.66837 3 O 0.47038 0.00217 -0.66816 4 O -0.00474 -0.00442 0.00906 5 O -0.04731 0.08470 0.41049 6 O -0.00189 0.01528 -0.06739 7 O 0.00137 0.00702 -0.07289 8 O -0.00659 0.00013 0.01665 9 O 0.01066 0.00012 0.00406 10 O -0.00414 0.00191 0.00608 11 O 0.00431 0.00253 0.01039 12 O -0.00233 0.00015 -0.00133 13 O -0.01930 0.04444 -0.01083 14 O -0.00066 0.01699 -0.32566 15 O 0.00474 0.01940 0.44605 16 O -0.46749 -0.00544 -0.66668 17 O 0.47012 -0.00420 -0.66629 18 O -0.00138 0.01448 0.01831 19 O -0.04742 -0.08808 0.36899 20 O -0.06035 -0.01614 -0.03010 21 O 0.04746 -0.01014 -0.04073 22 O 0.00742 0.03313 0.02109 23 O 0.00039 -0.00184 -0.00187 24 O 0.02331 0.00617 0.01495 25 O -0.00142 0.00733 0.01765 26 O 0.00744 0.00069 0.02711 27 O 0.04649 0.02831 -0.03416 28 O -0.00032 0.00391 -0.33983 29 O -0.00489 0.00056 0.41849 30 O -0.46697 0.00495 -0.66792 31 O 0.46808 0.00322 -0.66549 32 O 0.00127 -0.00201 0.04567 33 O -0.03975 0.02480 0.30809 34 O -0.04645 -0.00325 -0.04169 35 O 0.03631 0.00062 -0.03311 36 O 0.00456 0.00126 0.02168 37 O 0.00954 0.00238 0.00326 38 O 0.00560 -0.00378 0.00923 39 O 0.00386 -0.00135 0.00978 40 O -0.02852 0.05088 0.03335 41 O -0.04440 0.02327 0.02184 42 O 0.02759 -0.08853 -0.00384 43 O -0.00069 0.00648 1.51525 44 O 0.00211 -0.00843 1.49804 45 O 0.00170 -0.00016 1.51700 46 Ru 0.00005 -0.00387 1.63587 47 Ru -0.00461 0.00863 -2.46758 48 Ru 0.01239 0.08804 0.22275 49 Ru -0.00440 0.02407 -0.32423 50 Ru 0.00291 0.01297 -0.00100 51 Ru -0.00509 -0.00535 -0.02500 52 Ru -0.01649 0.01386 0.01622 53 Ru 0.02442 -0.03562 0.00069 54 Ru -0.00135 0.00478 1.63897 55 Ru -0.00583 0.00822 -2.43938 56 Ru -0.00466 -0.09015 0.34498 57 Ru 0.01645 -0.01504 -0.32939 58 Ru 0.00572 -0.01662 0.00018 59 Ru -0.01220 0.02869 -0.02354 60 Ru -0.00527 -0.02137 -0.02940 61 Ru -0.02047 -0.10102 -0.03141 62 Ru -0.00324 -0.00133 1.64025 63 Ru 0.00050 -0.01541 -2.45521 64 Ru 0.02818 0.02368 0.26538 65 Ru 0.01167 -0.02102 -0.34457 66 Ru 0.01308 0.02019 -0.03282 67 Ru -0.01172 -0.02100 0.00512 68 Ru 0.07378 0.09808 0.00037 69 O -0.02024 0.01424 -0.00083 70 O 0.00429 0.01491 0.01775 71 Ni -0.03506 0.02662 -0.01234 72 O -0.00449 0.02057 0.00320 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199717 0.010382 20.163023 ( 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 0.008406 0.009461 23.382971 ( 0.0000, 0.0000, 0.0000) 9 O 3.205871 -0.008484 22.757671 ( 0.0000, 0.0000, 0.0000) 10 O 1.243020 1.555495 21.426266 ( 0.0000, 0.0000, 0.0000) 11 O 5.136588 1.558451 21.439279 ( 0.0000, 0.0000, 0.0000) 12 O 0.058234 -0.009797 25.793435 ( 0.0000, 0.0000, 0.0000) 13 O 4.426625 1.569549 24.707986 ( 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 3.192407 3.099372 20.171718 ( 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 0.011360 3.124413 23.387104 ( 0.0000, 0.0000, 0.0000) 23 O 3.189440 3.143222 22.744637 ( 0.0000, 0.0000, 0.0000) 24 O 1.235205 4.657247 21.400376 ( 0.0000, 0.0000, 0.0000) 25 O 5.154061 4.659039 21.417114 ( 0.0000, 0.0000, 0.0000) 26 O 0.033436 3.133484 25.773942 ( 0.0000, 0.0000, 0.0000) 27 O 4.358431 4.680014 24.642727 ( 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 3.196962 6.220138 20.165035 ( 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 0.038657 6.200247 23.383950 ( 0.0000, 0.0000, 0.0000) 37 O 3.167340 6.223373 22.561270 ( 0.0000, 0.0000, 0.0000) 38 O 1.232321 7.780050 21.410148 ( 0.0000, 0.0000, 0.0000) 39 O 5.153264 7.774256 21.418360 ( 0.0000, 0.0000, 0.0000) 40 O 0.253140 6.147129 25.845389 ( 0.0000, 0.0000, 0.0000) 41 O 4.489976 7.755538 24.757380 ( 0.0000, 0.0000, 0.0000) 42 O 2.035424 7.724251 24.704391 ( 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 -0.007261 0.005269 21.420976 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186967 1.534266 21.477670 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219903 -0.085148 24.938389 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.017966 1.551645 24.690685 ( 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 -0.001311 3.105899 21.424046 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187803 4.649160 21.419816 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200217 3.093558 24.766615 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.120065 4.701148 24.747661 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000151 6.215182 21.414438 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193183 7.812001 21.439207 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.043435 7.756289 24.692204 ( 0.0000, 0.0000, 0.0000) 69 O 2.664890 3.544316 26.311951 ( 0.0000, 0.0000, 0.0000) 70 O 3.211920 0.027722 26.629151 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.266601 6.222208 24.453407 ( 0.0000, 0.0000, 2.8000) 72 O 1.988641 1.491516 24.656414 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:06:13 -4.19 +inf -518.605442 2 1 +2.6066 iter: 2 17:07:16 -4.45 -3.60 -518.691276 3 1 +2.5131 iter: 3 17:08:18 -4.48 -2.72 -518.605151 2 1 +2.6058 iter: 4 17:09:20 -5.01 -3.44 -518.607067 3 1 +2.6028 iter: 5 17:10:22 -5.63 -3.98 -518.606856 2 1 +2.6138 iter: 6 17:11:25 -5.95 -4.08 -518.608105 2 1 +2.6119 iter: 7 17:12:27 -6.66 -4.23 -518.607731 2 1 +2.6130 iter: 8 17:13:29 -6.88 -4.45 -518.607898 2 1 +2.6152 iter: 9 17:14:31 -6.80 -4.53 -518.607648 2 1 +2.6169 iter: 10 17:15:33 -7.03 -4.71 -518.607814 2 1 +2.6169 iter: 11 17:16:35 -7.35 -4.79 -518.607757 2 1 +2.6191 iter: 12 17:17:37 -7.56 -4.70 -518.608186 2 1 +2.6183 Converged after 12 iterations. Dipole moment: (-68.919203, -45.992882, -0.280022) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.615000) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003647) 1 O ( 0.000000, 0.000000, 0.024923) 2 O ( 0.000000, 0.000000, -0.011532) 3 O ( 0.000000, 0.000000, -0.011759) 4 O ( 0.000000, 0.000000, -0.013336) 5 O ( 0.000000, 0.000000, -0.000064) 6 O ( 0.000000, 0.000000, -0.001054) 7 O ( 0.000000, 0.000000, -0.000718) 8 O ( 0.000000, 0.000000, 0.006681) 9 O ( 0.000000, 0.000000, -0.004953) 10 O ( 0.000000, 0.000000, -0.000861) 11 O ( 0.000000, 0.000000, -0.002466) 12 O ( 0.000000, 0.000000, 0.121844) 13 O ( 0.000000, 0.000000, -0.004994) 14 O ( 0.000000, 0.000000, 0.000008) 15 O ( 0.000000, 0.000000, 0.024023) 16 O ( 0.000000, 0.000000, -0.011210) 17 O ( 0.000000, 0.000000, -0.010989) 18 O ( 0.000000, 0.000000, -0.004602) 19 O ( 0.000000, 0.000000, 0.001270) 20 O ( 0.000000, 0.000000, -0.000964) 21 O ( 0.000000, 0.000000, -0.000816) 22 O ( 0.000000, 0.000000, 0.000317) 23 O ( 0.000000, 0.000000, -0.002338) 24 O ( 0.000000, 0.000000, 0.001077) 25 O ( 0.000000, 0.000000, -0.000080) 26 O ( 0.000000, 0.000000, -0.041043) 27 O ( 0.000000, 0.000000, 0.000940) 28 O ( 0.000000, 0.000000, -0.000852) 29 O ( 0.000000, 0.000000, 0.023687) 30 O ( 0.000000, 0.000000, -0.011032) 31 O ( 0.000000, 0.000000, -0.011292) 32 O ( 0.000000, 0.000000, -0.007173) 33 O ( 0.000000, 0.000000, 0.002211) 34 O ( 0.000000, 0.000000, -0.000963) 35 O ( 0.000000, 0.000000, -0.000978) 36 O ( 0.000000, 0.000000, -0.015748) 37 O ( 0.000000, 0.000000, 0.049947) 38 O ( 0.000000, 0.000000, -0.000934) 39 O ( 0.000000, 0.000000, -0.002989) 40 O ( 0.000000, 0.000000, -0.035092) 41 O ( 0.000000, 0.000000, 0.082612) 42 O ( 0.000000, 0.000000, 0.039047) 43 O ( 0.000000, 0.000000, 0.138569) 44 O ( 0.000000, 0.000000, 0.140708) 45 O ( 0.000000, 0.000000, 0.137822) 46 Ru ( 0.000000, 0.000000, -0.182109) 47 Ru ( 0.000000, 0.000000, 0.583816) 48 Ru ( 0.000000, 0.000000, -0.068109) 49 Ru ( 0.000000, 0.000000, 0.044103) 50 Ru ( 0.000000, 0.000000, -0.047503) 51 Ru ( 0.000000, 0.000000, -0.012493) 52 Ru ( 0.000000, 0.000000, -0.058976) 53 Ru ( 0.000000, 0.000000, 0.488308) 54 Ru ( 0.000000, 0.000000, -0.166163) 55 Ru ( 0.000000, 0.000000, 0.564488) 56 Ru ( 0.000000, 0.000000, -0.087870) 57 Ru ( 0.000000, 0.000000, 0.026343) 58 Ru ( 0.000000, 0.000000, -0.005037) 59 Ru ( 0.000000, 0.000000, -0.019046) 60 Ru ( 0.000000, 0.000000, -0.156676) 61 Ru ( 0.000000, 0.000000, -0.611364) 62 Ru ( 0.000000, 0.000000, -0.158960) 63 Ru ( 0.000000, 0.000000, 0.559187) 64 Ru ( 0.000000, 0.000000, -0.061729) 65 Ru ( 0.000000, 0.000000, 0.037809) 66 Ru ( 0.000000, 0.000000, 0.042438) 67 Ru ( 0.000000, 0.000000, -0.143422) 68 Ru ( 0.000000, 0.000000, 0.296882) 69 O ( 0.000000, 0.000000, -0.024002) 70 O ( 0.000000, 0.000000, -0.049554) 71 Ni ( 0.000000, 0.000000, 0.996175) 72 O ( 0.000000, 0.000000, 0.013485) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.466410 Potential: -554.446347 External: +0.000000 XC: -381.750358 Entropy (-ST): -1.639782 Local: +22.942000 -------------------------- Free energy: -519.428077 Extrapolated: -518.608186 Dipole-layer corrected work functions: 5.648177, 6.497739 eV Spin contamination: 2.421899 electrons Fermi level: -6.07296 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20345 0.26222 -6.02953 0.13104 0 338 -6.16770 0.24020 -6.01755 0.12164 0 339 -6.11810 0.20366 -5.99350 0.10373 0 340 -6.06440 0.15954 -5.96089 0.08196 1 337 -6.20019 0.26038 -6.08796 0.17914 1 338 -6.15863 0.23399 -6.04567 0.14406 1 339 -6.10939 0.19670 -5.97564 0.09142 1 340 -6.08210 0.17428 -5.94057 0.07006 No gap Forces in eV/Ang: 0 O 0.00020 -0.01682 -0.32147 1 O -0.00261 -0.02645 0.46786 2 O -0.46924 -0.00097 -0.66760 3 O 0.47012 0.00210 -0.66736 4 O -0.00460 -0.00682 0.00655 5 O -0.04674 0.08392 0.41360 6 O -0.00233 0.01553 -0.06605 7 O 0.00163 0.00718 -0.07154 8 O -0.00148 -0.00442 0.00511 9 O 0.00550 -0.00069 0.00225 10 O -0.00142 0.00099 0.00555 11 O 0.00136 0.00206 0.00818 12 O -0.00132 0.01009 0.01285 13 O -0.01198 0.02465 -0.00685 14 O -0.00071 0.01656 -0.32444 15 O 0.00468 0.01956 0.44602 16 O -0.46741 -0.00539 -0.66595 17 O 0.47002 -0.00415 -0.66557 18 O -0.00134 0.01218 0.01272 19 O -0.04688 -0.08712 0.37162 20 O -0.06044 -0.01535 -0.02785 21 O 0.04742 -0.00895 -0.03838 22 O 0.00989 0.03430 0.01853 23 O 0.00059 0.00097 -0.00586 24 O 0.01086 0.00538 0.00905 25 O 0.00301 0.00615 0.00956 26 O 0.00954 -0.01165 0.03772 27 O 0.01484 0.02487 -0.03344 28 O -0.00026 0.00401 -0.33766 29 O -0.00491 0.00070 0.41879 30 O -0.46680 0.00498 -0.66716 31 O 0.46792 0.00323 -0.66469 32 O 0.00003 0.00019 0.02351 33 O -0.03858 0.02403 0.30370 34 O -0.04655 -0.00393 -0.03918 35 O 0.03631 -0.00029 -0.03041 36 O 0.00885 0.00301 0.02315 37 O 0.01150 0.00193 0.01020 38 O 0.00277 -0.00068 0.00693 39 O 0.00359 0.00126 0.00563 40 O -0.03901 0.02481 -0.00591 41 O -0.01898 0.02049 0.01890 42 O 0.02016 -0.05320 -0.00077 43 O -0.00072 0.00617 1.51641 44 O 0.00210 -0.00819 1.49915 45 O 0.00172 -0.00014 1.51834 46 Ru 0.00004 -0.00386 1.63514 47 Ru -0.00456 0.00846 -2.46471 48 Ru 0.01243 0.08776 0.22670 49 Ru -0.00417 0.02408 -0.32312 50 Ru 0.00105 0.00265 0.00018 51 Ru -0.00212 -0.00236 -0.01054 52 Ru -0.01619 0.01390 0.02331 53 Ru 0.00269 -0.01456 0.01879 54 Ru -0.00133 0.00470 1.63821 55 Ru -0.00584 0.00802 -2.43628 56 Ru -0.00422 -0.09091 0.34640 57 Ru 0.01624 -0.01427 -0.32623 58 Ru 0.00371 0.00236 -0.00311 59 Ru 0.00108 0.00488 -0.00028 60 Ru -0.01115 0.01703 -0.01591 61 Ru 0.00072 -0.03413 -0.00320 62 Ru -0.00322 -0.00124 1.63950 63 Ru 0.00053 -0.01509 -2.45241 64 Ru 0.02812 0.02387 0.27430 65 Ru 0.01169 -0.02155 -0.34284 66 Ru 0.00840 0.00828 -0.00903 67 Ru -0.00268 0.00209 0.01134 68 Ru 0.01553 0.03322 -0.00115 69 O -0.01280 0.01204 -0.02352 70 O -0.00150 0.01543 0.00861 71 Ni -0.00988 0.00105 -0.01377 72 O -0.00287 0.01008 0.00221 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199604 0.010385 20.162909 ( 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 0.008307 0.009300 23.382988 ( 0.0000, 0.0000, 0.0000) 9 O 3.205966 -0.008381 22.757950 ( 0.0000, 0.0000, 0.0000) 10 O 1.242840 1.555550 21.426481 ( 0.0000, 0.0000, 0.0000) 11 O 5.136538 1.558527 21.439693 ( 0.0000, 0.0000, 0.0000) 12 O 0.057987 -0.008814 25.794326 ( 0.0000, 0.0000, 0.0000) 13 O 4.426614 1.569907 24.707879 ( 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 3.192502 3.099360 20.172192 ( 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 0.011794 3.126103 23.387836 ( 0.0000, 0.0000, 0.0000) 23 O 3.189469 3.142950 22.744089 ( 0.0000, 0.0000, 0.0000) 24 O 1.235520 4.657542 21.400393 ( 0.0000, 0.0000, 0.0000) 25 O 5.154124 4.659358 21.417194 ( 0.0000, 0.0000, 0.0000) 26 O 0.033615 3.133162 25.776575 ( 0.0000, 0.0000, 0.0000) 27 O 4.359051 4.679696 24.641295 ( 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 3.196896 6.220125 20.165506 ( 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 0.039319 6.200630 23.385123 ( 0.0000, 0.0000, 0.0000) 37 O 3.168277 6.223902 22.561724 ( 0.0000, 0.0000, 0.0000) 38 O 1.232366 7.780018 21.410165 ( 0.0000, 0.0000, 0.0000) 39 O 5.153327 7.774245 21.418244 ( 0.0000, 0.0000, 0.0000) 40 O 0.251501 6.147689 25.844283 ( 0.0000, 0.0000, 0.0000) 41 O 4.489467 7.756153 24.758059 ( 0.0000, 0.0000, 0.0000) 42 O 2.035547 7.724123 24.704920 ( 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 -0.007326 0.005365 21.420763 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186779 1.533959 21.477584 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219504 -0.084613 24.939117 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.017925 1.551643 24.691239 ( 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 -0.001278 3.105993 21.423838 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187837 4.649613 21.419645 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199922 3.093122 24.765916 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.120313 4.699122 24.748046 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000310 6.215518 21.414506 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193064 7.812101 21.439255 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.044097 7.758466 24.692050 ( 0.0000, 0.0000, 0.0000) 69 O 2.664285 3.545698 26.310719 ( 0.0000, 0.0000, 0.0000) 70 O 3.211806 0.028619 26.629750 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.267084 6.223062 24.453787 ( 0.0000, 0.0000, 2.8000) 72 O 1.988516 1.491778 24.656532 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:20:01 -3.64 +inf -518.863261 3 1 +2.6986 iter: 2 17:21:03 -1.99 -2.33 -552.141571 3 1 +2.0345 iter: 3 17:22:05 -2.15 -1.37 -518.672197 3 1 +1.6883 iter: 4 17:23:06 -2.85 -2.44 -518.611752 3 1 +2.2719 iter: 5 17:24:08 -3.26 -2.87 -518.619779 3 1 +2.4261 iter: 6 17:25:10 -3.63 -3.01 -518.606581 2 1 +2.5558 iter: 7 17:26:12 -4.00 -3.62 -518.604030 3 1 +2.5989 iter: 8 17:27:15 -4.60 -3.75 -518.614533 2 1 +2.6042 iter: 9 17:28:17 -5.09 -3.45 -518.609461 2 1 +2.6111 iter: 10 17:29:19 -5.44 -3.82 -518.608178 2 1 +2.6178 iter: 11 17:30:21 -5.85 -4.05 -518.608538 2 1 +2.6235 iter: 12 17:31:23 -6.25 -4.14 -518.608220 2 1 +2.6243 iter: 13 17:32:26 -6.36 -4.19 -518.606917 1 1 +2.6343 iter: 14 17:33:27 -6.60 -4.06 -518.607708 2 1 +2.6329 iter: 15 17:34:30 -7.11 -4.61 -518.607962 2 1 +2.6332 iter: 16 17:35:31 -7.40 -4.62 -518.607691 2 1 +2.6338 Converged after 16 iterations. Dipole moment: (-69.012128, -46.168512, -0.279545) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.626520) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003655) 1 O ( 0.000000, 0.000000, 0.024926) 2 O ( 0.000000, 0.000000, -0.011407) 3 O ( 0.000000, 0.000000, -0.011630) 4 O ( 0.000000, 0.000000, -0.013310) 5 O ( 0.000000, 0.000000, -0.000044) 6 O ( 0.000000, 0.000000, -0.001056) 7 O ( 0.000000, 0.000000, -0.000721) 8 O ( 0.000000, 0.000000, 0.006839) 9 O ( 0.000000, 0.000000, -0.005055) 10 O ( 0.000000, 0.000000, -0.000863) 11 O ( 0.000000, 0.000000, -0.002474) 12 O ( 0.000000, 0.000000, 0.122796) 13 O ( 0.000000, 0.000000, -0.004904) 14 O ( 0.000000, 0.000000, 0.000017) 15 O ( 0.000000, 0.000000, 0.024005) 16 O ( 0.000000, 0.000000, -0.011074) 17 O ( 0.000000, 0.000000, -0.010854) 18 O ( 0.000000, 0.000000, -0.004501) 19 O ( 0.000000, 0.000000, 0.001298) 20 O ( 0.000000, 0.000000, -0.000973) 21 O ( 0.000000, 0.000000, -0.000829) 22 O ( 0.000000, 0.000000, 0.000177) 23 O ( 0.000000, 0.000000, -0.002379) 24 O ( 0.000000, 0.000000, 0.001046) 25 O ( 0.000000, 0.000000, -0.000041) 26 O ( 0.000000, 0.000000, -0.040581) 27 O ( 0.000000, 0.000000, 0.000707) 28 O ( 0.000000, 0.000000, -0.000842) 29 O ( 0.000000, 0.000000, 0.023667) 30 O ( 0.000000, 0.000000, -0.010900) 31 O ( 0.000000, 0.000000, -0.011160) 32 O ( 0.000000, 0.000000, -0.007126) 33 O ( 0.000000, 0.000000, 0.002190) 34 O ( 0.000000, 0.000000, -0.000968) 35 O ( 0.000000, 0.000000, -0.000982) 36 O ( 0.000000, 0.000000, -0.015427) 37 O ( 0.000000, 0.000000, 0.050057) 38 O ( 0.000000, 0.000000, -0.000948) 39 O ( 0.000000, 0.000000, -0.002981) 40 O ( 0.000000, 0.000000, -0.034647) 41 O ( 0.000000, 0.000000, 0.082776) 42 O ( 0.000000, 0.000000, 0.039160) 43 O ( 0.000000, 0.000000, 0.137181) 44 O ( 0.000000, 0.000000, 0.139294) 45 O ( 0.000000, 0.000000, 0.136399) 46 Ru ( 0.000000, 0.000000, -0.181409) 47 Ru ( 0.000000, 0.000000, 0.580370) 48 Ru ( 0.000000, 0.000000, -0.067546) 49 Ru ( 0.000000, 0.000000, 0.044135) 50 Ru ( 0.000000, 0.000000, -0.048721) 51 Ru ( 0.000000, 0.000000, -0.012632) 52 Ru ( 0.000000, 0.000000, -0.059081) 53 Ru ( 0.000000, 0.000000, 0.494700) 54 Ru ( 0.000000, 0.000000, -0.165262) 55 Ru ( 0.000000, 0.000000, 0.560771) 56 Ru ( 0.000000, 0.000000, -0.087562) 57 Ru ( 0.000000, 0.000000, 0.026025) 58 Ru ( 0.000000, 0.000000, -0.004369) 59 Ru ( 0.000000, 0.000000, -0.018197) 60 Ru ( 0.000000, 0.000000, -0.155447) 61 Ru ( 0.000000, 0.000000, -0.615125) 62 Ru ( 0.000000, 0.000000, -0.157837) 63 Ru ( 0.000000, 0.000000, 0.555599) 64 Ru ( 0.000000, 0.000000, -0.061255) 65 Ru ( 0.000000, 0.000000, 0.037991) 66 Ru ( 0.000000, 0.000000, 0.042458) 67 Ru ( 0.000000, 0.000000, -0.143875) 68 Ru ( 0.000000, 0.000000, 0.302994) 69 O ( 0.000000, 0.000000, -0.023400) 70 O ( 0.000000, 0.000000, -0.049144) 71 Ni ( 0.000000, 0.000000, 0.999398) 72 O ( 0.000000, 0.000000, 0.013514) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.481397 Potential: -554.460102 External: +0.000000 XC: -381.749676 Entropy (-ST): -1.642156 Local: +22.941767 -------------------------- Free energy: -519.428769 Extrapolated: -518.607691 Dipole-layer corrected work functions: 5.648645, 6.496759 eV Spin contamination: 2.420395 electrons Fermi level: -6.07270 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20311 0.26217 -6.02857 0.13048 0 338 -6.16851 0.24091 -6.01688 0.12132 0 339 -6.11772 0.20356 -5.99313 0.10364 0 340 -6.06495 0.16021 -5.96056 0.08192 1 337 -6.20046 0.26068 -6.08705 0.17860 1 338 -6.15856 0.23412 -6.04487 0.14362 1 339 -6.11090 0.19812 -5.97520 0.09129 1 340 -6.08141 0.17392 -5.94008 0.06993 No gap Forces in eV/Ang: 0 O 0.00028 -0.01651 -0.32177 1 O -0.00262 -0.02640 0.46641 2 O -0.47059 -0.00092 -0.66568 3 O 0.47147 0.00215 -0.66541 4 O -0.00456 -0.00697 0.00402 5 O -0.04687 0.08462 0.41153 6 O -0.00338 0.01592 -0.06605 7 O 0.00270 0.00774 -0.07162 8 O 0.00249 -0.00541 0.00352 9 O 0.00336 -0.00172 0.00038 10 O -0.00079 0.00170 0.00436 11 O 0.00172 0.00298 0.00639 12 O 0.00412 0.01310 0.01847 13 O -0.01214 0.01902 -0.00532 14 O -0.00074 0.01647 -0.32472 15 O 0.00459 0.01971 0.44451 16 O -0.46884 -0.00539 -0.66396 17 O 0.47149 -0.00418 -0.66356 18 O -0.00314 0.01112 0.00698 19 O -0.04754 -0.08752 0.37065 20 O -0.06170 -0.01542 -0.02773 21 O 0.04869 -0.00926 -0.03839 22 O 0.01266 0.03951 0.02740 23 O -0.00089 0.00183 -0.01022 24 O 0.00423 0.00693 0.00614 25 O 0.00522 0.00812 0.00726 26 O 0.01383 -0.02096 0.02530 27 O 0.00387 0.01811 -0.03581 28 O -0.00038 0.00378 -0.33799 29 O -0.00486 0.00047 0.41765 30 O -0.46808 0.00496 -0.66526 31 O 0.46926 0.00320 -0.66273 32 O -0.00003 0.00305 0.01312 33 O -0.03827 0.02426 0.30114 34 O -0.04738 -0.00423 -0.03928 35 O 0.03709 -0.00056 -0.03081 36 O 0.00650 0.00373 0.01478 37 O 0.01222 0.00102 0.00477 38 O 0.00292 0.00086 0.00562 39 O 0.00272 0.00206 0.00456 40 O -0.05385 0.01914 -0.02430 41 O -0.00698 0.03123 0.01903 42 O 0.01894 -0.03405 0.00689 43 O -0.00079 0.00615 1.51562 44 O 0.00214 -0.00804 1.49818 45 O 0.00172 -0.00028 1.51734 46 Ru 0.00006 -0.00375 1.64024 47 Ru -0.00455 0.00873 -2.46651 48 Ru 0.01260 0.08778 0.22237 49 Ru -0.00399 0.02409 -0.32742 50 Ru 0.00009 0.00293 0.00190 51 Ru 0.00048 0.00028 -0.00963 52 Ru -0.00334 0.00231 0.01207 53 Ru -0.00432 0.00031 0.00398 54 Ru -0.00137 0.00476 1.64338 55 Ru -0.00593 0.00777 -2.43787 56 Ru -0.00370 -0.09104 0.34695 57 Ru 0.01616 -0.01357 -0.32989 58 Ru 0.00415 0.00721 0.00391 59 Ru 0.00348 0.00274 0.00365 60 Ru -0.00421 0.02832 -0.01669 61 Ru 0.00782 -0.00195 0.00114 62 Ru -0.00312 -0.00142 1.64472 63 Ru 0.00045 -0.01507 -2.45444 64 Ru 0.02778 0.02413 0.27228 65 Ru 0.01135 -0.02229 -0.34730 66 Ru 0.00581 0.00156 -0.00072 67 Ru 0.00197 0.00116 0.01162 68 Ru 0.00827 -0.00493 0.00347 69 O -0.01326 0.01463 -0.02491 70 O -0.00588 0.01651 0.01315 71 Ni -0.00554 -0.00815 -0.01590 72 O -0.00495 0.00608 0.00326 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198938 0.010314 20.162335 ( 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 0.008016 0.008432 23.382950 ( 0.0000, 0.0000, 0.0000) 9 O 3.206416 -0.007914 22.759297 ( 0.0000, 0.0000, 0.0000) 10 O 1.241847 1.555888 21.427564 ( 0.0000, 0.0000, 0.0000) 11 O 5.136267 1.558985 21.441867 ( 0.0000, 0.0000, 0.0000) 12 O 0.056977 -0.003135 25.799507 ( 0.0000, 0.0000, 0.0000) 13 O 4.426500 1.571523 24.707355 ( 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 3.192897 3.099295 20.174514 ( 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 0.014391 3.135748 23.392420 ( 0.0000, 0.0000, 0.0000) 23 O 3.189516 3.141485 22.740763 ( 0.0000, 0.0000, 0.0000) 24 O 1.236852 4.659294 21.400289 ( 0.0000, 0.0000, 0.0000) 25 O 5.154635 4.661279 21.417460 ( 0.0000, 0.0000, 0.0000) 26 O 0.034857 3.130585 25.790167 ( 0.0000, 0.0000, 0.0000) 27 O 4.361432 4.677920 24.633188 ( 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 3.196521 6.220234 20.167434 ( 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 0.042934 6.202754 23.390891 ( 0.0000, 0.0000, 0.0000) 37 O 3.173371 6.226762 22.564201 ( 0.0000, 0.0000, 0.0000) 38 O 1.232638 7.779885 21.410134 ( 0.0000, 0.0000, 0.0000) 39 O 5.153560 7.774255 21.417461 ( 0.0000, 0.0000, 0.0000) 40 O 0.241692 6.150594 25.837034 ( 0.0000, 0.0000, 0.0000) 41 O 4.487762 7.760445 24.761935 ( 0.0000, 0.0000, 0.0000) 42 O 2.036659 7.724326 24.708267 ( 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 -0.007721 0.005895 21.419730 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185927 1.532481 21.477076 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.218193 -0.082219 24.942477 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.017320 1.552553 24.693480 ( 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 -0.001069 3.106784 21.423265 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188226 4.651980 21.419307 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198739 3.091794 24.761683 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.121425 4.689844 24.750290 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001079 6.216967 21.415516 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192664 7.812585 21.439831 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.046566 7.767950 24.691694 ( 0.0000, 0.0000, 0.0000) 69 O 2.660917 3.553405 26.303927 ( 0.0000, 0.0000, 0.0000) 70 O 3.210943 0.033641 26.633300 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.270091 6.226654 24.455266 ( 0.0000, 0.0000, 2.8000) 72 O 1.987863 1.492969 24.657261 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:37:55 -2.48 +inf -518.777176 2 1 +2.4617 iter: 2 17:38:57 -2.33 -2.54 -534.592187 3 1 +1.2688 iter: 3 17:40:00 -2.43 -1.50 -518.504096 3 1 +2.3854 iter: 4 17:41:02 -3.04 -2.90 -518.605162 3 1 +2.5330 iter: 5 17:42:04 -3.60 -3.08 -518.598249 2 1 +2.6184 iter: 6 17:43:06 -4.03 -3.45 -518.602406 2 1 +2.6787 iter: 7 17:44:08 -4.43 -3.23 -518.601349 3 1 +2.6778 iter: 8 17:45:10 -4.65 -3.29 -518.609907 2 1 +2.6682 iter: 9 17:46:13 -5.19 -3.47 -518.605831 2 1 +2.6725 iter: 10 17:47:16 -5.40 -3.74 -518.608300 2 1 +2.6772 iter: 11 17:48:18 -5.60 -3.63 -518.607626 2 1 +2.6794 iter: 12 17:49:20 -5.54 -3.75 -518.605613 2 1 +2.7003 iter: 13 17:50:23 -5.63 -3.77 -518.604706 2 1 +2.6921 iter: 14 17:51:26 -6.14 -3.92 -518.607425 2 1 +2.6930 iter: 15 17:52:28 -6.36 -3.97 -518.605428 2 1 +2.6996 iter: 16 17:53:30 -6.74 -4.11 -518.606615 2 1 +2.7001 iter: 17 17:54:33 -6.89 -4.28 -518.605959 2 1 +2.7034 iter: 18 17:55:35 -7.16 -4.33 -518.606371 2 1 +2.7067 iter: 19 17:56:37 -6.98 -4.46 -518.606693 2 1 +2.7073 iter: 20 17:57:38 -6.76 -4.41 -518.606680 2 1 +2.7148 iter: 21 17:58:41 -6.90 -4.62 -518.606947 2 1 +2.7174 iter: 22 17:59:43 -7.18 -4.91 -518.607262 2 1 +2.7196 iter: 23 18:00:46 -7.55 -4.88 -518.607075 2 1 +2.7211 Converged after 23 iterations. Dipole moment: (-69.518536, -47.107911, -0.280254) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.709214) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003695) 1 O ( 0.000000, 0.000000, 0.024926) 2 O ( 0.000000, 0.000000, -0.011489) 3 O ( 0.000000, 0.000000, -0.011704) 4 O ( 0.000000, 0.000000, -0.013473) 5 O ( 0.000000, 0.000000, 0.000044) 6 O ( 0.000000, 0.000000, -0.001036) 7 O ( 0.000000, 0.000000, -0.000726) 8 O ( 0.000000, 0.000000, 0.007636) 9 O ( 0.000000, 0.000000, -0.005311) 10 O ( 0.000000, 0.000000, -0.000789) 11 O ( 0.000000, 0.000000, -0.002447) 12 O ( 0.000000, 0.000000, 0.128582) 13 O ( 0.000000, 0.000000, -0.004528) 14 O ( 0.000000, 0.000000, 0.000058) 15 O ( 0.000000, 0.000000, 0.023927) 16 O ( 0.000000, 0.000000, -0.011121) 17 O ( 0.000000, 0.000000, -0.010903) 18 O ( 0.000000, 0.000000, -0.004108) 19 O ( 0.000000, 0.000000, 0.001543) 20 O ( 0.000000, 0.000000, -0.001000) 21 O ( 0.000000, 0.000000, -0.000863) 22 O ( 0.000000, 0.000000, -0.000901) 23 O ( 0.000000, 0.000000, -0.002259) 24 O ( 0.000000, 0.000000, 0.000840) 25 O ( 0.000000, 0.000000, 0.000115) 26 O ( 0.000000, 0.000000, -0.037664) 27 O ( 0.000000, 0.000000, 0.000856) 28 O ( 0.000000, 0.000000, -0.000766) 29 O ( 0.000000, 0.000000, 0.023593) 30 O ( 0.000000, 0.000000, -0.010941) 31 O ( 0.000000, 0.000000, -0.011211) 32 O ( 0.000000, 0.000000, -0.007124) 33 O ( 0.000000, 0.000000, 0.002187) 34 O ( 0.000000, 0.000000, -0.000961) 35 O ( 0.000000, 0.000000, -0.001003) 36 O ( 0.000000, 0.000000, -0.013405) 37 O ( 0.000000, 0.000000, 0.051267) 38 O ( 0.000000, 0.000000, -0.000958) 39 O ( 0.000000, 0.000000, -0.002858) 40 O ( 0.000000, 0.000000, -0.034353) 41 O ( 0.000000, 0.000000, 0.083948) 42 O ( 0.000000, 0.000000, 0.039670) 43 O ( 0.000000, 0.000000, 0.137547) 44 O ( 0.000000, 0.000000, 0.139624) 45 O ( 0.000000, 0.000000, 0.136667) 46 Ru ( 0.000000, 0.000000, -0.182547) 47 Ru ( 0.000000, 0.000000, 0.581563) 48 Ru ( 0.000000, 0.000000, -0.067603) 49 Ru ( 0.000000, 0.000000, 0.044346) 50 Ru ( 0.000000, 0.000000, -0.049588) 51 Ru ( 0.000000, 0.000000, -0.013042) 52 Ru ( 0.000000, 0.000000, -0.058116) 53 Ru ( 0.000000, 0.000000, 0.522626) 54 Ru ( 0.000000, 0.000000, -0.165889) 55 Ru ( 0.000000, 0.000000, 0.561042) 56 Ru ( 0.000000, 0.000000, -0.088464) 57 Ru ( 0.000000, 0.000000, 0.025635) 58 Ru ( 0.000000, 0.000000, -0.000443) 59 Ru ( 0.000000, 0.000000, -0.014676) 60 Ru ( 0.000000, 0.000000, -0.154017) 61 Ru ( 0.000000, 0.000000, -0.621617) 62 Ru ( 0.000000, 0.000000, -0.157947) 63 Ru ( 0.000000, 0.000000, 0.556497) 64 Ru ( 0.000000, 0.000000, -0.061470) 65 Ru ( 0.000000, 0.000000, 0.038915) 66 Ru ( 0.000000, 0.000000, 0.042792) 67 Ru ( 0.000000, 0.000000, -0.144480) 68 Ru ( 0.000000, 0.000000, 0.318651) 69 O ( 0.000000, 0.000000, -0.023025) 70 O ( 0.000000, 0.000000, -0.048965) 71 Ni ( 0.000000, 0.000000, 1.010943) 72 O ( 0.000000, 0.000000, 0.013754) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.328077 Potential: -554.306996 External: +0.000000 XC: -381.748700 Entropy (-ST): -1.645666 Local: +22.943376 -------------------------- Free energy: -519.429909 Extrapolated: -518.607075 Dipole-layer corrected work functions: 5.649198, 6.499465 eV Spin contamination: 2.422462 electrons Fermi level: -6.07433 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20449 0.26203 -6.02921 0.12969 0 338 -6.17456 0.24384 -6.01598 0.11937 0 339 -6.12008 0.20414 -5.99363 0.10284 0 340 -6.07027 0.16329 -5.96136 0.08140 1 337 -6.20335 0.26139 -6.08753 0.17765 1 338 -6.16181 0.23525 -6.04193 0.13990 1 339 -6.11819 0.20264 -5.97522 0.09023 1 340 -6.08476 0.17535 -5.94061 0.06932 No gap Forces in eV/Ang: 0 O 0.00045 -0.01492 -0.32363 1 O -0.00249 -0.02625 0.46798 2 O -0.46951 -0.00105 -0.66925 3 O 0.47039 0.00197 -0.66877 4 O -0.00179 -0.01224 -0.00449 5 O -0.04660 0.08758 0.41258 6 O -0.00421 0.01722 -0.06539 7 O 0.00340 0.00973 -0.07081 8 O 0.01543 0.00185 -0.02271 9 O -0.00328 -0.00835 0.00150 10 O 0.01170 0.00724 -0.00492 11 O 0.00206 0.00875 -0.00976 12 O 0.01545 0.01723 0.03621 13 O -0.01568 -0.00280 -0.00107 14 O -0.00058 0.01640 -0.32590 15 O 0.00412 0.02007 0.44591 16 O -0.46786 -0.00528 -0.66727 17 O 0.47070 -0.00414 -0.66690 18 O -0.00976 0.01682 -0.01868 19 O -0.04943 -0.08944 0.37855 20 O -0.06339 -0.01533 -0.02618 21 O 0.05054 -0.00987 -0.03761 22 O 0.02265 -0.00742 0.00141 23 O -0.01020 0.01555 -0.00811 24 O -0.02207 0.00396 0.00377 25 O 0.00965 0.00889 0.00357 26 O 0.03401 -0.06687 -0.04028 27 O -0.04185 0.01981 -0.00882 28 O -0.00051 0.00235 -0.33765 29 O -0.00436 -0.00033 0.42180 30 O -0.46663 0.00513 -0.66878 31 O 0.46799 0.00329 -0.66604 32 O 0.00146 0.01766 -0.02498 33 O -0.03648 0.02472 0.30636 34 O -0.04625 -0.00513 -0.03891 35 O 0.03574 -0.00145 -0.03137 36 O -0.02584 -0.01630 -0.03586 37 O 0.01431 -0.01863 -0.01341 38 O -0.00027 0.01134 0.00808 39 O 0.00202 0.00565 0.01178 40 O -0.08134 -0.01815 -0.07512 41 O 0.03667 0.03824 0.00374 42 O 0.00244 0.00716 0.01913 43 O -0.00095 0.00604 1.51603 44 O 0.00217 -0.00763 1.49774 45 O 0.00192 -0.00062 1.51806 46 Ru 0.00009 -0.00328 1.63396 47 Ru -0.00451 0.00888 -2.46598 48 Ru 0.01225 0.08657 0.21678 49 Ru -0.00267 0.02289 -0.32589 50 Ru -0.00339 -0.00591 0.01620 51 Ru 0.00798 0.00808 0.01371 52 Ru 0.03675 -0.02176 0.03414 53 Ru -0.02773 0.03939 0.03136 54 Ru -0.00165 0.00451 1.63726 55 Ru -0.00639 0.00645 -2.43605 56 Ru -0.00156 -0.09164 0.36174 57 Ru 0.01533 -0.00791 -0.32276 58 Ru 0.00598 0.03945 0.02873 59 Ru 0.01652 -0.02174 0.02449 60 Ru 0.00099 0.06993 -0.00047 61 Ru 0.03717 0.11287 0.03669 62 Ru -0.00276 -0.00171 1.63863 63 Ru 0.00018 -0.01382 -2.45493 64 Ru 0.02551 0.02600 0.27808 65 Ru 0.01005 -0.02751 -0.34401 66 Ru -0.00346 -0.01649 0.04479 67 Ru 0.02148 0.01872 0.02500 68 Ru -0.02285 -0.12930 0.03984 69 O 0.00043 -0.01494 -0.05275 70 O -0.01241 0.00374 -0.01748 71 Ni 0.01233 -0.03121 -0.01775 72 O -0.01904 -0.00485 -0.01060 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198948 0.010045 20.162661 ( 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 0.008227 0.008614 23.382820 ( 0.0000, 0.0000, 0.0000) 9 O 3.206430 -0.008139 22.759020 ( 0.0000, 0.0000, 0.0000) 10 O 1.242129 1.555905 21.427344 ( 0.0000, 0.0000, 0.0000) 11 O 5.136351 1.559007 21.441441 ( 0.0000, 0.0000, 0.0000) 12 O 0.057367 -0.003938 25.798929 ( 0.0000, 0.0000, 0.0000) 13 O 4.426113 1.571607 24.707304 ( 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 3.192676 3.099732 20.174092 ( 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 0.014238 3.134213 23.391790 ( 0.0000, 0.0000, 0.0000) 23 O 3.189400 3.141931 22.741257 ( 0.0000, 0.0000, 0.0000) 24 O 1.236542 4.659075 21.400482 ( 0.0000, 0.0000, 0.0000) 25 O 5.154689 4.661104 21.417597 ( 0.0000, 0.0000, 0.0000) 26 O 0.035080 3.130104 25.787398 ( 0.0000, 0.0000, 0.0000) 27 O 4.360540 4.679237 24.634226 ( 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 3.196613 6.220397 20.167201 ( 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 0.042110 6.202172 23.389550 ( 0.0000, 0.0000, 0.0000) 37 O 3.172552 6.226029 22.563868 ( 0.0000, 0.0000, 0.0000) 38 O 1.232625 7.779967 21.410308 ( 0.0000, 0.0000, 0.0000) 39 O 5.153559 7.774324 21.417795 ( 0.0000, 0.0000, 0.0000) 40 O 0.242391 6.150382 25.837771 ( 0.0000, 0.0000, 0.0000) 41 O 4.488405 7.760446 24.761580 ( 0.0000, 0.0000, 0.0000) 42 O 2.037250 7.723180 24.707719 ( 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 -0.007640 0.005769 21.420098 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186157 1.532881 21.477079 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.218583 -0.082672 24.942384 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.017278 1.552507 24.693579 ( 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 -0.001003 3.106993 21.423684 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188346 4.651462 21.419772 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198892 3.093187 24.762013 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.121016 4.692031 24.750009 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001035 6.216693 21.415629 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192880 7.812557 21.440352 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.045866 7.765325 24.692225 ( 0.0000, 0.0000, 0.0000) 69 O 2.661398 3.551769 26.304547 ( 0.0000, 0.0000, 0.0000) 70 O 3.211003 0.032877 26.632634 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.269459 6.225294 24.454214 ( 0.0000, 0.0000, 2.8000) 72 O 1.987904 1.492834 24.657038 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:03:16 -3.69 +inf -518.725046 3 1 +2.6007 iter: 2 18:04:19 -2.61 -2.64 -529.028717 3 1 +1.8737 iter: 3 18:05:21 -2.63 -1.57 -518.527810 3 1 +2.4508 iter: 4 18:06:24 -3.27 -3.09 -518.623858 3 1 +2.6024 iter: 5 18:07:26 -3.72 -3.04 -518.624553 3 1 +2.6373 iter: 6 18:08:28 -4.19 -3.13 -518.606467 2 1 +2.7068 iter: 7 18:09:30 -4.71 -3.51 -518.607415 2 1 +2.7291 iter: 8 18:10:33 -5.01 -3.50 -518.608553 2 1 +2.7220 iter: 9 18:11:35 -5.56 -3.94 -518.608237 2 1 +2.7238 iter: 10 18:12:37 -5.84 -3.93 -518.609149 2 1 +2.7253 iter: 11 18:13:39 -6.24 -4.20 -518.609607 2 1 +2.7200 iter: 12 18:14:42 -6.66 -4.16 -518.608878 2 1 +2.7252 iter: 13 18:15:44 -6.58 -4.16 -518.609679 2 1 +2.7229 iter: 14 18:16:46 -6.61 -4.26 -518.609678 2 1 +2.7239 iter: 15 18:17:49 -6.92 -4.38 -518.608765 2 1 +2.7258 iter: 16 18:18:51 -7.25 -4.43 -518.609293 2 1 +2.7273 iter: 17 18:19:54 -7.45 -4.77 -518.609522 2 1 +2.7269 Converged after 17 iterations. Dipole moment: (-69.493051, -46.934133, -0.279769) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.724867) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003783) 1 O ( 0.000000, 0.000000, 0.024905) 2 O ( 0.000000, 0.000000, -0.011574) 3 O ( 0.000000, 0.000000, -0.011790) 4 O ( 0.000000, 0.000000, -0.013536) 5 O ( 0.000000, 0.000000, -0.000009) 6 O ( 0.000000, 0.000000, -0.001048) 7 O ( 0.000000, 0.000000, -0.000737) 8 O ( 0.000000, 0.000000, 0.007949) 9 O ( 0.000000, 0.000000, -0.005327) 10 O ( 0.000000, 0.000000, -0.000794) 11 O ( 0.000000, 0.000000, -0.002468) 12 O ( 0.000000, 0.000000, 0.132275) 13 O ( 0.000000, 0.000000, -0.004435) 14 O ( 0.000000, 0.000000, 0.000032) 15 O ( 0.000000, 0.000000, 0.023900) 16 O ( 0.000000, 0.000000, -0.011190) 17 O ( 0.000000, 0.000000, -0.010972) 18 O ( 0.000000, 0.000000, -0.004154) 19 O ( 0.000000, 0.000000, 0.001560) 20 O ( 0.000000, 0.000000, -0.001005) 21 O ( 0.000000, 0.000000, -0.000867) 22 O ( 0.000000, 0.000000, -0.000697) 23 O ( 0.000000, 0.000000, -0.002287) 24 O ( 0.000000, 0.000000, 0.000931) 25 O ( 0.000000, 0.000000, 0.000161) 26 O ( 0.000000, 0.000000, -0.036662) 27 O ( 0.000000, 0.000000, 0.000752) 28 O ( 0.000000, 0.000000, -0.000776) 29 O ( 0.000000, 0.000000, 0.023561) 30 O ( 0.000000, 0.000000, -0.011012) 31 O ( 0.000000, 0.000000, -0.011284) 32 O ( 0.000000, 0.000000, -0.007141) 33 O ( 0.000000, 0.000000, 0.002245) 34 O ( 0.000000, 0.000000, -0.000958) 35 O ( 0.000000, 0.000000, -0.001004) 36 O ( 0.000000, 0.000000, -0.013832) 37 O ( 0.000000, 0.000000, 0.051275) 38 O ( 0.000000, 0.000000, -0.000985) 39 O ( 0.000000, 0.000000, -0.002894) 40 O ( 0.000000, 0.000000, -0.034182) 41 O ( 0.000000, 0.000000, 0.084175) 42 O ( 0.000000, 0.000000, 0.039930) 43 O ( 0.000000, 0.000000, 0.138023) 44 O ( 0.000000, 0.000000, 0.140124) 45 O ( 0.000000, 0.000000, 0.137151) 46 Ru ( 0.000000, 0.000000, -0.184062) 47 Ru ( 0.000000, 0.000000, 0.583455) 48 Ru ( 0.000000, 0.000000, -0.067837) 49 Ru ( 0.000000, 0.000000, 0.044547) 50 Ru ( 0.000000, 0.000000, -0.051364) 51 Ru ( 0.000000, 0.000000, -0.013012) 52 Ru ( 0.000000, 0.000000, -0.059538) 53 Ru ( 0.000000, 0.000000, 0.537742) 54 Ru ( 0.000000, 0.000000, -0.166926) 55 Ru ( 0.000000, 0.000000, 0.562675) 56 Ru ( 0.000000, 0.000000, -0.089026) 57 Ru ( 0.000000, 0.000000, 0.025442) 58 Ru ( 0.000000, 0.000000, 0.000517) 59 Ru ( 0.000000, 0.000000, -0.014203) 60 Ru ( 0.000000, 0.000000, -0.155265) 61 Ru ( 0.000000, 0.000000, -0.627794) 62 Ru ( 0.000000, 0.000000, -0.158694) 63 Ru ( 0.000000, 0.000000, 0.558146) 64 Ru ( 0.000000, 0.000000, -0.061757) 65 Ru ( 0.000000, 0.000000, 0.039380) 66 Ru ( 0.000000, 0.000000, 0.042544) 67 Ru ( 0.000000, 0.000000, -0.145558) 68 Ru ( 0.000000, 0.000000, 0.327657) 69 O ( 0.000000, 0.000000, -0.023118) 70 O ( 0.000000, 0.000000, -0.049716) 71 Ni ( 0.000000, 0.000000, 1.011265) 72 O ( 0.000000, 0.000000, 0.014110) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.451858 Potential: -554.403287 External: +0.000000 XC: -381.776177 Entropy (-ST): -1.642594 Local: +22.939381 -------------------------- Free energy: -519.430819 Extrapolated: -518.609522 Dipole-layer corrected work functions: 5.647869, 6.496665 eV Spin contamination: 2.439704 electrons Fermi level: -6.07227 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20308 0.26240 -6.02761 0.13006 0 338 -6.17187 0.24343 -6.01414 0.11955 0 339 -6.11872 0.20469 -5.99163 0.10289 0 340 -6.06881 0.16379 -5.95944 0.08150 1 337 -6.20121 0.26135 -6.08573 0.17787 1 338 -6.16012 0.23550 -6.04025 0.14021 1 339 -6.11668 0.20308 -5.97266 0.08990 1 340 -6.08278 0.17542 -5.93853 0.06931 No gap Forces in eV/Ang: 0 O 0.00037 -0.01517 -0.32261 1 O -0.00239 -0.02617 0.46672 2 O -0.47072 -0.00105 -0.66764 3 O 0.47155 0.00197 -0.66719 4 O -0.00029 -0.00765 -0.00347 5 O -0.04689 0.08668 0.41432 6 O -0.00432 0.01688 -0.06370 7 O 0.00352 0.00932 -0.06964 8 O 0.01330 -0.00217 -0.01140 9 O -0.00357 -0.00466 0.00208 10 O 0.00698 0.00725 -0.00227 11 O 0.00361 0.00904 -0.00534 12 O 0.01691 0.00525 0.03110 13 O -0.01469 -0.00013 0.00087 14 O -0.00055 0.01659 -0.32491 15 O 0.00433 0.01994 0.44424 16 O -0.46908 -0.00525 -0.66567 17 O 0.47189 -0.00413 -0.66531 18 O -0.00744 0.01215 -0.01466 19 O -0.04892 -0.08720 0.37961 20 O -0.06279 -0.01506 -0.02579 21 O 0.04987 -0.00925 -0.03731 22 O 0.01556 0.00308 0.01045 23 O -0.00623 0.01202 -0.00493 24 O -0.01325 0.00471 0.00551 25 O 0.00548 0.00628 0.00447 26 O 0.03138 -0.03348 -0.02193 27 O -0.01927 0.00350 -0.01033 28 O -0.00045 0.00262 -0.33713 29 O -0.00445 -0.00005 0.41957 30 O -0.46788 0.00507 -0.66712 31 O 0.46919 0.00328 -0.66444 32 O 0.00178 0.01326 -0.01585 33 O -0.03634 0.02450 0.30877 34 O -0.04621 -0.00491 -0.03866 35 O 0.03580 -0.00150 -0.03113 36 O -0.01873 -0.01121 -0.02154 37 O 0.01355 -0.01290 -0.01200 38 O 0.00074 0.00819 0.00940 39 O 0.00232 0.00433 0.01156 40 O -0.06787 -0.00943 -0.03720 41 O 0.01818 0.02284 0.00126 42 O -0.00080 0.01067 0.02102 43 O -0.00089 0.00611 1.51961 44 O 0.00214 -0.00787 1.50152 45 O 0.00191 -0.00047 1.52182 46 Ru 0.00006 -0.00344 1.63722 47 Ru -0.00451 0.00885 -2.46344 48 Ru 0.01190 0.08562 0.22336 49 Ru -0.00301 0.02297 -0.32343 50 Ru -0.00092 0.00154 0.01088 51 Ru 0.00542 0.00348 0.01138 52 Ru 0.02064 -0.01437 0.00992 53 Ru -0.02011 0.01299 0.01569 54 Ru -0.00159 0.00460 1.64053 55 Ru -0.00630 0.00674 -2.43353 56 Ru -0.00242 -0.09066 0.36100 57 Ru 0.01531 -0.00933 -0.32135 58 Ru 0.00445 0.01978 0.01725 59 Ru 0.00827 -0.01069 0.00670 60 Ru 0.00273 0.03838 -0.01493 61 Ru 0.02649 0.04863 0.01949 62 Ru -0.00280 -0.00162 1.64200 63 Ru 0.00025 -0.01414 -2.45196 64 Ru 0.02576 0.02578 0.28177 65 Ru 0.01023 -0.02626 -0.34195 66 Ru -0.00187 -0.00608 0.02443 67 Ru 0.01402 0.01183 0.01276 68 Ru 0.00107 -0.05837 0.01983 69 O -0.00879 -0.00515 -0.02731 70 O -0.01385 0.00495 0.00447 71 Ni 0.00935 -0.00775 -0.00690 72 O -0.01331 -0.00455 -0.00904 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198760 0.009618 20.162827 ( 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 0.008571 0.008526 23.382509 ( 0.0000, 0.0000, 0.0000) 9 O 3.206536 -0.008305 22.759176 ( 0.0000, 0.0000, 0.0000) 10 O 1.242227 1.556156 21.427396 ( 0.0000, 0.0000, 0.0000) 11 O 5.136425 1.559327 21.441564 ( 0.0000, 0.0000, 0.0000) 12 O 0.057761 -0.003074 25.800343 ( 0.0000, 0.0000, 0.0000) 13 O 4.425408 1.572197 24.707111 ( 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 3.192447 3.100384 20.174123 ( 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 0.015075 3.135463 23.392614 ( 0.0000, 0.0000, 0.0000) 23 O 3.189198 3.142156 22.740750 ( 0.0000, 0.0000, 0.0000) 24 O 1.236453 4.659444 21.400772 ( 0.0000, 0.0000, 0.0000) 25 O 5.154957 4.661583 21.417910 ( 0.0000, 0.0000, 0.0000) 26 O 0.036212 3.128417 25.788224 ( 0.0000, 0.0000, 0.0000) 27 O 4.360061 4.680182 24.632774 ( 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 3.196634 6.220807 20.167328 ( 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 0.042020 6.201981 23.389506 ( 0.0000, 0.0000, 0.0000) 37 O 3.173416 6.225904 22.564130 ( 0.0000, 0.0000, 0.0000) 38 O 1.232709 7.780128 21.410656 ( 0.0000, 0.0000, 0.0000) 39 O 5.153662 7.774465 21.418114 ( 0.0000, 0.0000, 0.0000) 40 O 0.239219 6.150949 25.836060 ( 0.0000, 0.0000, 0.0000) 41 O 4.488829 7.762004 24.762368 ( 0.0000, 0.0000, 0.0000) 42 O 2.038268 7.722111 24.708483 ( 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 -0.007667 0.005857 21.420347 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186216 1.532890 21.477124 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.218859 -0.082559 24.943414 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.016797 1.552734 24.694681 ( 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 -0.000806 3.107659 21.424203 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188682 4.651513 21.420226 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198729 3.094729 24.760687 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.120595 4.691829 24.750583 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001210 6.216838 21.416372 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193165 7.812844 21.441296 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.045939 7.764963 24.692966 ( 0.0000, 0.0000, 0.0000) 69 O 2.660709 3.552240 26.302862 ( 0.0000, 0.0000, 0.0000) 70 O 3.210594 0.033637 26.633138 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.269847 6.224895 24.453417 ( 0.0000, 0.0000, 2.8000) 72 O 1.987588 1.492986 24.656842 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:22:25 -3.77 +inf -518.668632 3 1 +2.8210 iter: 2 18:23:28 -2.59 -2.62 -527.338315 3 1 +1.8123 iter: 3 18:24:31 -2.63 -1.65 -518.549692 3 1 +2.2159 iter: 4 18:25:33 -3.38 -2.84 -518.598883 3 1 +2.5382 iter: 5 18:26:36 -3.69 -3.24 -518.605666 3 1 +2.6521 iter: 6 18:27:39 -4.04 -3.55 -518.608882 2 1 +2.7138 iter: 7 18:28:41 -4.51 -3.85 -518.610384 2 1 +2.7235 iter: 8 18:29:44 -4.99 -4.05 -518.610273 2 1 +2.7293 iter: 9 18:30:46 -5.50 -4.15 -518.610515 2 1 +2.7369 iter: 10 18:31:49 -5.99 -4.23 -518.611215 2 1 +2.7357 iter: 11 18:32:51 -6.30 -4.19 -518.609750 2 1 +2.7376 iter: 12 18:33:54 -6.57 -4.17 -518.610432 2 1 +2.7416 iter: 13 18:34:56 -6.75 -4.25 -518.610833 2 1 +2.7374 iter: 14 18:35:58 -6.79 -4.33 -518.610293 2 1 +2.7403 iter: 15 18:37:01 -6.91 -4.58 -518.610602 2 1 +2.7417 iter: 16 18:38:03 -7.30 -4.79 -518.610578 2 1 +2.7427 iter: 17 18:39:05 -7.80 -4.81 -518.610571 2 1 +2.7433 Converged after 17 iterations. Dipole moment: (-69.681816, -47.013399, -0.278018) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.739607) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003837) 1 O ( 0.000000, 0.000000, 0.025013) 2 O ( 0.000000, 0.000000, -0.011562) 3 O ( 0.000000, 0.000000, -0.011776) 4 O ( 0.000000, 0.000000, -0.013642) 5 O ( 0.000000, 0.000000, -0.000030) 6 O ( 0.000000, 0.000000, -0.001059) 7 O ( 0.000000, 0.000000, -0.000752) 8 O ( 0.000000, 0.000000, 0.008136) 9 O ( 0.000000, 0.000000, -0.005356) 10 O ( 0.000000, 0.000000, -0.000802) 11 O ( 0.000000, 0.000000, -0.002492) 12 O ( 0.000000, 0.000000, 0.135180) 13 O ( 0.000000, 0.000000, -0.004305) 14 O ( 0.000000, 0.000000, 0.000014) 15 O ( 0.000000, 0.000000, 0.024005) 16 O ( 0.000000, 0.000000, -0.011166) 17 O ( 0.000000, 0.000000, -0.010948) 18 O ( 0.000000, 0.000000, -0.004232) 19 O ( 0.000000, 0.000000, 0.001568) 20 O ( 0.000000, 0.000000, -0.001011) 21 O ( 0.000000, 0.000000, -0.000876) 22 O ( 0.000000, 0.000000, -0.000622) 23 O ( 0.000000, 0.000000, -0.002274) 24 O ( 0.000000, 0.000000, 0.000971) 25 O ( 0.000000, 0.000000, 0.000209) 26 O ( 0.000000, 0.000000, -0.035164) 27 O ( 0.000000, 0.000000, 0.000664) 28 O ( 0.000000, 0.000000, -0.000770) 29 O ( 0.000000, 0.000000, 0.023657) 30 O ( 0.000000, 0.000000, -0.010995) 31 O ( 0.000000, 0.000000, -0.011268) 32 O ( 0.000000, 0.000000, -0.007175) 33 O ( 0.000000, 0.000000, 0.002293) 34 O ( 0.000000, 0.000000, -0.000959) 35 O ( 0.000000, 0.000000, -0.001004) 36 O ( 0.000000, 0.000000, -0.014031) 37 O ( 0.000000, 0.000000, 0.050906) 38 O ( 0.000000, 0.000000, -0.001013) 39 O ( 0.000000, 0.000000, -0.002905) 40 O ( 0.000000, 0.000000, -0.033964) 41 O ( 0.000000, 0.000000, 0.084177) 42 O ( 0.000000, 0.000000, 0.039992) 43 O ( 0.000000, 0.000000, 0.137815) 44 O ( 0.000000, 0.000000, 0.139933) 45 O ( 0.000000, 0.000000, 0.136958) 46 Ru ( 0.000000, 0.000000, -0.184312) 47 Ru ( 0.000000, 0.000000, 0.583089) 48 Ru ( 0.000000, 0.000000, -0.067612) 49 Ru ( 0.000000, 0.000000, 0.044586) 50 Ru ( 0.000000, 0.000000, -0.053062) 51 Ru ( 0.000000, 0.000000, -0.012528) 52 Ru ( 0.000000, 0.000000, -0.061061) 53 Ru ( 0.000000, 0.000000, 0.550374) 54 Ru ( 0.000000, 0.000000, -0.166783) 55 Ru ( 0.000000, 0.000000, 0.562165) 56 Ru ( 0.000000, 0.000000, -0.089068) 57 Ru ( 0.000000, 0.000000, 0.025183) 58 Ru ( 0.000000, 0.000000, 0.000954) 59 Ru ( 0.000000, 0.000000, -0.014284) 60 Ru ( 0.000000, 0.000000, -0.156378) 61 Ru ( 0.000000, 0.000000, -0.632607) 62 Ru ( 0.000000, 0.000000, -0.158391) 63 Ru ( 0.000000, 0.000000, 0.557520) 64 Ru ( 0.000000, 0.000000, -0.061703) 65 Ru ( 0.000000, 0.000000, 0.039627) 66 Ru ( 0.000000, 0.000000, 0.042547) 67 Ru ( 0.000000, 0.000000, -0.147148) 68 Ru ( 0.000000, 0.000000, 0.336001) 69 O ( 0.000000, 0.000000, -0.023126) 70 O ( 0.000000, 0.000000, -0.050248) 71 Ni ( 0.000000, 0.000000, 1.008478) 72 O ( 0.000000, 0.000000, 0.014418) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.558158 Potential: -554.497932 External: +0.000000 XC: -381.789922 Entropy (-ST): -1.642073 Local: +22.940162 -------------------------- Free energy: -519.431607 Extrapolated: -518.610571 Dipole-layer corrected work functions: 5.648738, 6.492219 eV Spin contamination: 2.447728 electrons Fermi level: -6.07048 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20150 0.26251 -6.02549 0.12980 0 338 -6.17023 0.24352 -6.01242 0.11960 0 339 -6.11735 0.20503 -5.98978 0.10284 0 340 -6.06823 0.16479 -5.95766 0.08150 1 337 -6.20008 0.26172 -6.08344 0.17746 1 338 -6.15945 0.23628 -6.03821 0.14001 1 339 -6.11672 0.20453 -5.97002 0.08935 1 340 -6.08060 0.17510 -5.93599 0.06890 No gap Forces in eV/Ang: 0 O 0.00050 -0.01465 -0.32349 1 O -0.00221 -0.02587 0.46823 2 O -0.47018 -0.00102 -0.66770 3 O 0.47101 0.00199 -0.66722 4 O 0.00248 -0.00190 -0.00415 5 O -0.04719 0.08690 0.41574 6 O -0.00506 0.01700 -0.06264 7 O 0.00423 0.00949 -0.06924 8 O 0.01290 -0.00309 0.00033 9 O -0.00407 -0.00086 0.00391 10 O 0.00314 0.00974 -0.00013 11 O 0.00601 0.01133 -0.00210 12 O 0.01318 -0.00024 0.02579 13 O -0.00712 -0.00312 0.00252 14 O -0.00050 0.01675 -0.32570 15 O 0.00454 0.01988 0.44509 16 O -0.46855 -0.00526 -0.66573 17 O 0.47140 -0.00419 -0.66532 18 O -0.00579 0.00620 -0.01386 19 O -0.04933 -0.08447 0.38335 20 O -0.06296 -0.01477 -0.02608 21 O 0.05002 -0.00869 -0.03794 22 O 0.01233 -0.00303 0.00888 23 O -0.00479 0.00759 -0.00493 24 O -0.00394 0.00678 0.00487 25 O 0.00133 0.00449 0.00226 26 O 0.01805 -0.00670 -0.01325 27 O -0.00862 -0.01426 -0.00519 28 O -0.00053 0.00248 -0.33803 29 O -0.00440 -0.00006 0.42062 30 O -0.46725 0.00506 -0.66718 31 O 0.46856 0.00332 -0.66447 32 O 0.00271 0.01110 -0.01298 33 O -0.03557 0.02509 0.31351 34 O -0.04625 -0.00492 -0.03955 35 O 0.03593 -0.00181 -0.03227 36 O -0.01599 -0.00650 -0.00638 37 O 0.01575 -0.00930 -0.01598 38 O 0.00340 0.00713 0.00892 39 O 0.00223 0.00547 0.01026 40 O -0.06337 0.00185 -0.01534 41 O 0.01168 0.01018 -0.00326 42 O -0.01025 0.02213 0.02861 43 O -0.00092 0.00616 1.51678 44 O 0.00213 -0.00793 1.49858 45 O 0.00191 -0.00052 1.51879 46 Ru 0.00007 -0.00325 1.63684 47 Ru -0.00453 0.00893 -2.46599 48 Ru 0.01136 0.08361 0.22376 49 Ru -0.00297 0.02265 -0.32384 50 Ru 0.00294 0.00799 0.00802 51 Ru 0.00406 0.00158 0.00257 52 Ru 0.00947 -0.00226 -0.01339 53 Ru -0.01363 -0.00134 -0.01315 54 Ru -0.00158 0.00449 1.64020 55 Ru -0.00634 0.00656 -2.43603 56 Ru -0.00308 -0.08949 0.36130 57 Ru 0.01504 -0.00966 -0.32111 58 Ru 0.00330 0.00319 0.01546 59 Ru 0.00115 -0.00441 -0.01071 60 Ru 0.00696 0.01191 -0.01324 61 Ru 0.01923 0.01250 0.00370 62 Ru -0.00273 -0.00168 1.64147 63 Ru 0.00022 -0.01416 -2.45436 64 Ru 0.02523 0.02684 0.28467 65 Ru 0.00985 -0.02620 -0.34235 66 Ru -0.00309 -0.00109 0.00826 67 Ru 0.00905 0.00730 -0.00576 68 Ru 0.00768 -0.01585 0.00390 69 O -0.01173 0.00774 -0.01138 70 O -0.01353 0.00583 0.02220 71 Ni 0.00961 0.00594 0.00329 72 O -0.01120 -0.00544 -0.01006 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198423 0.009054 20.162697 ( 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 0.009234 0.008186 23.381953 ( 0.0000, 0.0000, 0.0000) 9 O 3.206674 -0.008391 22.759922 ( 0.0000, 0.0000, 0.0000) 10 O 1.242152 1.556835 21.427737 ( 0.0000, 0.0000, 0.0000) 11 O 5.136561 1.560153 21.442261 ( 0.0000, 0.0000, 0.0000) 12 O 0.058176 -0.000177 25.804333 ( 0.0000, 0.0000, 0.0000) 13 O 4.424454 1.573092 24.706825 ( 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 3.192156 3.101251 20.174434 ( 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 0.017238 3.139448 23.394896 ( 0.0000, 0.0000, 0.0000) 23 O 3.188795 3.142174 22.738993 ( 0.0000, 0.0000, 0.0000) 24 O 1.236564 4.660581 21.401148 ( 0.0000, 0.0000, 0.0000) 25 O 5.155453 4.662858 21.418343 ( 0.0000, 0.0000, 0.0000) 26 O 0.038366 3.125247 25.792899 ( 0.0000, 0.0000, 0.0000) 27 O 4.359734 4.680305 24.628630 ( 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 3.196607 6.221661 20.167506 ( 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 0.042518 6.202146 23.390855 ( 0.0000, 0.0000, 0.0000) 37 O 3.176467 6.226360 22.564832 ( 0.0000, 0.0000, 0.0000) 38 O 1.232959 7.780499 21.411238 ( 0.0000, 0.0000, 0.0000) 39 O 5.153880 7.774793 21.418472 ( 0.0000, 0.0000, 0.0000) 40 O 0.230881 6.152375 25.831110 ( 0.0000, 0.0000, 0.0000) 41 O 4.489406 7.765368 24.764311 ( 0.0000, 0.0000, 0.0000) 42 O 2.039401 7.721858 24.711234 ( 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 -0.007763 0.006264 21.420588 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186131 1.532480 21.477213 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219252 -0.081675 24.945618 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.015642 1.553469 24.696632 ( 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 -0.000432 3.108908 21.425186 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189283 4.652075 21.420551 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198326 3.096468 24.757584 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.119938 4.689383 24.752241 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001530 6.217366 21.418080 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193665 7.813674 21.442485 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.046559 7.766706 24.694090 ( 0.0000, 0.0000, 0.0000) 69 O 2.658670 3.555319 26.298281 ( 0.0000, 0.0000, 0.0000) 70 O 3.209533 0.036185 26.635110 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.271706 6.225617 24.453077 ( 0.0000, 0.0000, 2.8000) 72 O 1.986681 1.493356 24.656487 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:41:35 -3.08 +inf -518.699987 2 1 +2.6514 iter: 2 18:42:38 -2.69 -2.71 -526.080686 3 1 +2.0339 iter: 3 18:43:40 -2.71 -1.64 -518.533920 3 1 +2.5588 iter: 4 18:44:42 -3.29 -3.26 -518.627502 3 1 +2.6531 iter: 5 18:45:45 -3.77 -3.02 -518.620406 3 1 +2.6735 iter: 6 18:46:47 -4.25 -3.19 -518.608189 2 1 +2.7454 iter: 7 18:47:49 -4.79 -3.50 -518.608327 2 1 +2.7697 iter: 8 18:48:52 -5.16 -3.44 -518.609346 2 1 +2.7713 iter: 9 18:49:55 -5.38 -3.64 -518.613106 2 1 +2.7612 iter: 10 18:50:57 -5.92 -3.74 -518.611122 2 1 +2.7604 iter: 11 18:51:59 -6.04 -3.95 -518.610707 2 1 +2.7780 iter: 12 18:53:01 -5.87 -3.74 -518.612344 2 1 +2.7705 iter: 13 18:54:03 -6.13 -3.93 -518.612662 2 1 +2.7677 iter: 14 18:55:06 -6.33 -3.90 -518.611196 2 1 +2.7714 iter: 15 18:56:08 -6.50 -4.24 -518.611169 2 1 +2.7769 iter: 16 18:57:11 -6.67 -4.55 -518.611219 2 1 +2.7788 iter: 17 18:58:13 -7.15 -4.64 -518.611203 2 1 +2.7808 iter: 18 18:59:16 -7.58 -4.64 -518.611518 2 1 +2.7818 Converged after 18 iterations. Dipole moment: (-70.113263, -47.412852, -0.276832) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.773796) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003905) 1 O ( 0.000000, 0.000000, 0.024936) 2 O ( 0.000000, 0.000000, -0.011692) 3 O ( 0.000000, 0.000000, -0.011898) 4 O ( 0.000000, 0.000000, -0.013771) 5 O ( 0.000000, 0.000000, -0.000009) 6 O ( 0.000000, 0.000000, -0.001049) 7 O ( 0.000000, 0.000000, -0.000761) 8 O ( 0.000000, 0.000000, 0.008465) 9 O ( 0.000000, 0.000000, -0.005507) 10 O ( 0.000000, 0.000000, -0.000792) 11 O ( 0.000000, 0.000000, -0.002466) 12 O ( 0.000000, 0.000000, 0.138008) 13 O ( 0.000000, 0.000000, -0.004098) 14 O ( 0.000000, 0.000000, -0.000040) 15 O ( 0.000000, 0.000000, 0.023913) 16 O ( 0.000000, 0.000000, -0.011274) 17 O ( 0.000000, 0.000000, -0.011055) 18 O ( 0.000000, 0.000000, -0.004163) 19 O ( 0.000000, 0.000000, 0.001690) 20 O ( 0.000000, 0.000000, -0.001010) 21 O ( 0.000000, 0.000000, -0.000883) 22 O ( 0.000000, 0.000000, -0.000940) 23 O ( 0.000000, 0.000000, -0.002202) 24 O ( 0.000000, 0.000000, 0.000918) 25 O ( 0.000000, 0.000000, 0.000271) 26 O ( 0.000000, 0.000000, -0.031636) 27 O ( 0.000000, 0.000000, 0.001042) 28 O ( 0.000000, 0.000000, -0.000776) 29 O ( 0.000000, 0.000000, 0.023570) 30 O ( 0.000000, 0.000000, -0.011106) 31 O ( 0.000000, 0.000000, -0.011381) 32 O ( 0.000000, 0.000000, -0.007154) 33 O ( 0.000000, 0.000000, 0.002358) 34 O ( 0.000000, 0.000000, -0.000939) 35 O ( 0.000000, 0.000000, -0.000994) 36 O ( 0.000000, 0.000000, -0.013439) 37 O ( 0.000000, 0.000000, 0.050606) 38 O ( 0.000000, 0.000000, -0.001068) 39 O ( 0.000000, 0.000000, -0.002869) 40 O ( 0.000000, 0.000000, -0.033288) 41 O ( 0.000000, 0.000000, 0.084061) 42 O ( 0.000000, 0.000000, 0.039928) 43 O ( 0.000000, 0.000000, 0.138002) 44 O ( 0.000000, 0.000000, 0.140129) 45 O ( 0.000000, 0.000000, 0.137114) 46 Ru ( 0.000000, 0.000000, -0.186106) 47 Ru ( 0.000000, 0.000000, 0.584230) 48 Ru ( 0.000000, 0.000000, -0.067712) 49 Ru ( 0.000000, 0.000000, 0.044865) 50 Ru ( 0.000000, 0.000000, -0.054032) 51 Ru ( 0.000000, 0.000000, -0.011929) 52 Ru ( 0.000000, 0.000000, -0.061115) 53 Ru ( 0.000000, 0.000000, 0.563880) 54 Ru ( 0.000000, 0.000000, -0.168184) 55 Ru ( 0.000000, 0.000000, 0.563109) 56 Ru ( 0.000000, 0.000000, -0.089522) 57 Ru ( 0.000000, 0.000000, 0.025319) 58 Ru ( 0.000000, 0.000000, 0.001641) 59 Ru ( 0.000000, 0.000000, -0.013939) 60 Ru ( 0.000000, 0.000000, -0.156340) 61 Ru ( 0.000000, 0.000000, -0.628306) 62 Ru ( 0.000000, 0.000000, -0.159554) 63 Ru ( 0.000000, 0.000000, 0.558416) 64 Ru ( 0.000000, 0.000000, -0.061958) 65 Ru ( 0.000000, 0.000000, 0.040190) 66 Ru ( 0.000000, 0.000000, 0.042293) 67 Ru ( 0.000000, 0.000000, -0.148281) 68 Ru ( 0.000000, 0.000000, 0.342167) 69 O ( 0.000000, 0.000000, -0.023153) 70 O ( 0.000000, 0.000000, -0.050293) 71 Ni ( 0.000000, 0.000000, 1.004583) 72 O ( 0.000000, 0.000000, 0.014671) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.588373 Potential: -554.525230 External: +0.000000 XC: -381.793921 Entropy (-ST): -1.641892 Local: +22.940207 -------------------------- Free energy: -519.432464 Extrapolated: -518.611518 Dipole-layer corrected work functions: 5.648375, 6.488261 eV Spin contamination: 2.442958 electrons Fermi level: -6.06832 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19926 0.26247 -6.02353 0.12996 0 338 -6.16888 0.24405 -6.00932 0.11888 0 339 -6.11584 0.20554 -5.98715 0.10251 0 340 -6.06816 0.16654 -5.95517 0.08129 1 337 -6.19906 0.26236 -6.08094 0.17717 1 338 -6.15926 0.23763 -6.03397 0.13832 1 339 -6.11727 0.20666 -5.96639 0.08839 1 340 -6.07892 0.17549 -5.93261 0.06824 No gap Forces in eV/Ang: 0 O 0.00065 -0.01344 -0.32383 1 O -0.00194 -0.02548 0.46935 2 O -0.47010 -0.00107 -0.66811 3 O 0.47091 0.00193 -0.66756 4 O 0.00659 0.00577 -0.00202 5 O -0.04749 0.08830 0.42010 6 O -0.00528 0.01751 -0.06153 7 O 0.00435 0.01007 -0.06885 8 O 0.01049 -0.00193 0.01308 9 O -0.00233 0.00301 0.00480 10 O 0.00184 0.01280 0.00090 11 O 0.00855 0.01251 -0.00046 12 O -0.00424 -0.00467 0.01234 13 O -0.00053 -0.00468 0.00644 14 O -0.00032 0.01710 -0.32566 15 O 0.00471 0.01994 0.44507 16 O -0.46845 -0.00514 -0.66595 17 O 0.47141 -0.00419 -0.66556 18 O -0.00412 0.00075 -0.01355 19 O -0.04999 -0.08032 0.39364 20 O -0.06280 -0.01429 -0.02612 21 O 0.04994 -0.00804 -0.03860 22 O 0.00914 -0.02586 -0.01018 23 O -0.00441 0.00436 0.00032 24 O 0.00489 0.00730 0.00584 25 O -0.00321 -0.00010 0.00100 26 O -0.01052 0.02703 -0.01703 27 O 0.00123 -0.01917 0.00982 28 O -0.00057 0.00197 -0.33770 29 O -0.00416 -0.00035 0.42133 30 O -0.46699 0.00505 -0.66752 31 O 0.46833 0.00339 -0.66474 32 O 0.00499 0.00875 -0.00857 33 O -0.03404 0.02663 0.32543 34 O -0.04507 -0.00498 -0.04114 35 O 0.03487 -0.00219 -0.03432 36 O -0.01720 -0.00495 0.00291 37 O 0.01218 -0.00798 -0.01906 38 O 0.00561 0.00586 0.00976 39 O 0.00281 0.00900 0.01022 40 O -0.05494 0.01989 0.01496 41 O 0.00423 -0.00917 -0.01150 42 O -0.01248 0.01930 0.03271 43 O -0.00092 0.00624 1.51732 44 O 0.00210 -0.00806 1.49880 45 O 0.00199 -0.00060 1.51927 46 Ru 0.00007 -0.00306 1.63589 47 Ru -0.00455 0.00903 -2.46531 48 Ru 0.01047 0.08038 0.22351 49 Ru -0.00248 0.02209 -0.32000 50 Ru 0.00869 0.01292 0.00838 51 Ru 0.00251 0.00106 -0.00482 52 Ru -0.00702 0.01448 -0.01064 53 Ru -0.00027 -0.02553 -0.02228 54 Ru -0.00166 0.00436 1.63932 55 Ru -0.00653 0.00624 -2.43494 56 Ru -0.00365 -0.08813 0.36590 57 Ru 0.01455 -0.00857 -0.31488 58 Ru 0.00267 -0.01014 0.01469 59 Ru -0.00633 0.00663 -0.02788 60 Ru 0.00369 -0.01719 -0.00590 61 Ru 0.00360 -0.03244 -0.01333 62 Ru -0.00255 -0.00172 1.64042 63 Ru 0.00012 -0.01407 -2.45367 64 Ru 0.02377 0.02960 0.28989 65 Ru 0.00893 -0.02833 -0.33777 66 Ru -0.00348 0.00767 -0.00454 67 Ru 0.00299 -0.00186 -0.01906 68 Ru 0.01342 0.03707 -0.00197 69 O -0.01368 0.01819 0.00232 70 O -0.00803 0.00126 0.02168 71 Ni 0.00383 0.01837 0.01038 72 O -0.00318 -0.00442 -0.01418 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198313 0.008870 20.162430 ( 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 0.009745 0.007904 23.381754 ( 0.0000, 0.0000, 0.0000) 9 O 3.206719 -0.008338 22.760580 ( 0.0000, 0.0000, 0.0000) 10 O 1.242083 1.557466 21.428026 ( 0.0000, 0.0000, 0.0000) 11 O 5.136742 1.560861 21.442810 ( 0.0000, 0.0000, 0.0000) 12 O 0.058156 0.001968 25.807305 ( 0.0000, 0.0000, 0.0000) 13 O 4.423973 1.573527 24.706772 ( 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 3.191975 3.101676 20.174524 ( 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 0.018864 3.141983 23.396264 ( 0.0000, 0.0000, 0.0000) 23 O 3.188480 3.142131 22.737711 ( 0.0000, 0.0000, 0.0000) 24 O 1.236744 4.661479 21.401406 ( 0.0000, 0.0000, 0.0000) 25 O 5.155723 4.663731 21.418582 ( 0.0000, 0.0000, 0.0000) 26 O 0.039468 3.123643 25.796461 ( 0.0000, 0.0000, 0.0000) 27 O 4.359752 4.679691 24.625838 ( 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 3.196638 6.222316 20.167490 ( 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 0.042777 6.202328 23.392122 ( 0.0000, 0.0000, 0.0000) 37 O 3.178901 6.226737 22.565066 ( 0.0000, 0.0000, 0.0000) 38 O 1.233196 7.780829 21.411700 ( 0.0000, 0.0000, 0.0000) 39 O 5.154069 7.775135 21.418755 ( 0.0000, 0.0000, 0.0000) 40 O 0.224367 6.153578 25.827676 ( 0.0000, 0.0000, 0.0000) 41 O 4.489688 7.767399 24.765470 ( 0.0000, 0.0000, 0.0000) 42 O 2.039659 7.722425 24.713681 ( 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 -0.007737 0.006711 21.420793 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186046 1.532110 21.477260 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219362 -0.080776 24.947221 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.014878 1.553704 24.697743 ( 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 -0.000163 3.109642 21.425961 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189576 4.652653 21.420250 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198007 3.096955 24.755561 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.119534 4.686967 24.753350 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001682 6.217860 21.419233 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194010 7.814243 21.442835 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.047323 7.768907 24.694772 ( 0.0000, 0.0000, 0.0000) 69 O 2.657053 3.558086 26.294955 ( 0.0000, 0.0000, 0.0000) 70 O 3.208735 0.038068 26.636676 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.273182 6.226785 24.453405 ( 0.0000, 0.0000, 2.8000) 72 O 1.985991 1.493577 24.656090 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:01:44 -3.32 +inf -518.650893 3 1 +2.8217 iter: 2 19:02:47 -2.68 -2.68 -525.453823 3 1 +1.9318 iter: 3 19:03:50 -2.67 -1.71 -518.531199 3 1 +2.4083 iter: 4 19:04:52 -3.41 -3.15 -518.594774 3 1 +2.6583 iter: 5 19:05:56 -3.73 -3.50 -518.604934 2 1 +2.7689 iter: 6 19:06:58 -4.11 -3.59 -518.608851 3 1 +2.7798 iter: 7 19:08:00 -4.70 -3.67 -518.611557 2 1 +2.7987 iter: 8 19:09:02 -5.18 -3.98 -518.611856 2 1 +2.7996 iter: 9 19:10:05 -5.63 -3.96 -518.610794 2 1 +2.8078 iter: 10 19:11:07 -6.06 -4.07 -518.612280 2 1 +2.8057 iter: 11 19:12:10 -6.23 -4.00 -518.611250 2 1 +2.8108 iter: 12 19:13:12 -6.27 -4.32 -518.611422 2 1 +2.8114 iter: 13 19:14:16 -6.53 -4.24 -518.611505 2 1 +2.8192 iter: 14 19:15:19 -6.77 -4.31 -518.611482 2 1 +2.8201 iter: 15 19:16:21 -6.92 -4.61 -518.611250 2 1 +2.8227 iter: 16 19:17:24 -7.35 -4.44 -518.611974 2 1 +2.8216 iter: 17 19:18:27 -7.65 -4.53 -518.611702 2 1 +2.8232 Converged after 17 iterations. Dipole moment: (-70.403664, -47.753051, -0.275817) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.813624) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.003935) 1 O ( 0.000000, 0.000000, 0.025016) 2 O ( 0.000000, 0.000000, -0.011631) 3 O ( 0.000000, 0.000000, -0.011829) 4 O ( 0.000000, 0.000000, -0.013882) 5 O ( 0.000000, 0.000000, 0.000005) 6 O ( 0.000000, 0.000000, -0.001045) 7 O ( 0.000000, 0.000000, -0.000776) 8 O ( 0.000000, 0.000000, 0.008925) 9 O ( 0.000000, 0.000000, -0.005657) 10 O ( 0.000000, 0.000000, -0.000775) 11 O ( 0.000000, 0.000000, -0.002451) 12 O ( 0.000000, 0.000000, 0.141722) 13 O ( 0.000000, 0.000000, -0.003824) 14 O ( 0.000000, 0.000000, -0.000050) 15 O ( 0.000000, 0.000000, 0.023974) 16 O ( 0.000000, 0.000000, -0.011196) 17 O ( 0.000000, 0.000000, -0.010976) 18 O ( 0.000000, 0.000000, -0.004083) 19 O ( 0.000000, 0.000000, 0.001787) 20 O ( 0.000000, 0.000000, -0.001019) 21 O ( 0.000000, 0.000000, -0.000900) 22 O ( 0.000000, 0.000000, -0.001223) 23 O ( 0.000000, 0.000000, -0.002141) 24 O ( 0.000000, 0.000000, 0.000866) 25 O ( 0.000000, 0.000000, 0.000360) 26 O ( 0.000000, 0.000000, -0.028363) 27 O ( 0.000000, 0.000000, 0.001272) 28 O ( 0.000000, 0.000000, -0.000740) 29 O ( 0.000000, 0.000000, 0.023631) 30 O ( 0.000000, 0.000000, -0.011035) 31 O ( 0.000000, 0.000000, -0.011309) 32 O ( 0.000000, 0.000000, -0.007141) 33 O ( 0.000000, 0.000000, 0.002371) 34 O ( 0.000000, 0.000000, -0.000930) 35 O ( 0.000000, 0.000000, -0.000994) 36 O ( 0.000000, 0.000000, -0.012767) 37 O ( 0.000000, 0.000000, 0.050507) 38 O ( 0.000000, 0.000000, -0.001084) 39 O ( 0.000000, 0.000000, -0.002806) 40 O ( 0.000000, 0.000000, -0.032826) 41 O ( 0.000000, 0.000000, 0.083979) 42 O ( 0.000000, 0.000000, 0.039800) 43 O ( 0.000000, 0.000000, 0.137713) 44 O ( 0.000000, 0.000000, 0.139845) 45 O ( 0.000000, 0.000000, 0.136802) 46 Ru ( 0.000000, 0.000000, -0.185601) 47 Ru ( 0.000000, 0.000000, 0.583015) 48 Ru ( 0.000000, 0.000000, -0.067207) 49 Ru ( 0.000000, 0.000000, 0.044778) 50 Ru ( 0.000000, 0.000000, -0.055055) 51 Ru ( 0.000000, 0.000000, -0.011573) 52 Ru ( 0.000000, 0.000000, -0.061301) 53 Ru ( 0.000000, 0.000000, 0.583282) 54 Ru ( 0.000000, 0.000000, -0.167376) 55 Ru ( 0.000000, 0.000000, 0.561671) 56 Ru ( 0.000000, 0.000000, -0.089487) 57 Ru ( 0.000000, 0.000000, 0.025056) 58 Ru ( 0.000000, 0.000000, 0.002739) 59 Ru ( 0.000000, 0.000000, -0.013130) 60 Ru ( 0.000000, 0.000000, -0.156458) 61 Ru ( 0.000000, 0.000000, -0.627912) 62 Ru ( 0.000000, 0.000000, -0.158581) 63 Ru ( 0.000000, 0.000000, 0.556884) 64 Ru ( 0.000000, 0.000000, -0.061735) 65 Ru ( 0.000000, 0.000000, 0.040420) 66 Ru ( 0.000000, 0.000000, 0.042676) 67 Ru ( 0.000000, 0.000000, -0.149822) 68 Ru ( 0.000000, 0.000000, 0.349384) 69 O ( 0.000000, 0.000000, -0.022881) 70 O ( 0.000000, 0.000000, -0.050029) 71 Ni ( 0.000000, 0.000000, 1.004832) 72 O ( 0.000000, 0.000000, 0.014903) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.624455 Potential: -554.550428 External: +0.000000 XC: -381.804900 Entropy (-ST): -1.642460 Local: +22.940401 -------------------------- Free energy: -519.432932 Extrapolated: -518.611702 Dipole-layer corrected work functions: 5.648550, 6.485356 eV Spin contamination: 2.436286 electrons Fermi level: -6.06695 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.19878 0.26296 -6.02168 0.12957 0 338 -6.16922 0.24517 -6.00710 0.11823 0 339 -6.11477 0.20577 -5.98546 0.10228 0 340 -6.06882 0.16823 -5.95352 0.08112 1 337 -6.19932 0.26327 -6.07874 0.17648 1 338 -6.15930 0.23859 -6.03085 0.13691 1 339 -6.11861 0.20878 -5.96400 0.08773 1 340 -6.07757 0.17550 -5.93027 0.06771 No gap Forces in eV/Ang: 0 O 0.00078 -0.01264 -0.32446 1 O -0.00188 -0.02551 0.46912 2 O -0.46982 -0.00112 -0.66789 3 O 0.47062 0.00188 -0.66728 4 O 0.00816 0.00896 0.00037 5 O -0.04716 0.08926 0.42273 6 O -0.00573 0.01793 -0.06092 7 O 0.00475 0.01032 -0.06857 8 O 0.00886 -0.00181 0.01464 9 O -0.00052 0.00265 0.00021 10 O 0.00298 0.01183 0.00119 11 O 0.00863 0.01005 0.00012 12 O -0.02123 -0.00360 0.00107 13 O 0.00240 -0.00620 0.00759 14 O -0.00020 0.01730 -0.32591 15 O 0.00483 0.02023 0.44404 16 O -0.46826 -0.00492 -0.66557 17 O 0.47131 -0.00406 -0.66521 18 O -0.00327 -0.00180 -0.01320 19 O -0.05039 -0.07735 0.39968 20 O -0.06334 -0.01395 -0.02559 21 O 0.05055 -0.00746 -0.03831 22 O 0.00193 -0.04504 -0.02333 23 O -0.00283 0.00343 0.00383 24 O 0.00587 0.00644 0.00517 25 O -0.00422 -0.00379 0.00001 26 O -0.03025 0.03697 -0.02525 27 O -0.00124 -0.01128 0.01717 28 O -0.00060 0.00173 -0.33772 29 O -0.00406 -0.00059 0.42071 30 O -0.46664 0.00494 -0.66723 31 O 0.46801 0.00331 -0.66439 32 O 0.00597 0.00660 -0.00805 33 O -0.03293 0.02789 0.33194 34 O -0.04473 -0.00498 -0.04172 35 O 0.03467 -0.00234 -0.03499 36 O -0.01747 -0.00432 0.00478 37 O -0.00037 -0.00781 -0.01904 38 O 0.00557 0.00406 0.00937 39 O 0.00314 0.01161 0.00921 40 O -0.03751 0.02403 0.03130 41 O 0.00064 -0.01406 -0.01350 42 O -0.00636 0.00963 0.02874 43 O -0.00097 0.00612 1.51769 44 O 0.00208 -0.00804 1.49883 45 O 0.00206 -0.00063 1.51955 46 Ru 0.00008 -0.00313 1.63740 47 Ru -0.00452 0.00912 -2.46636 48 Ru 0.01013 0.07864 0.22001 49 Ru -0.00216 0.02183 -0.31972 50 Ru 0.01043 0.01220 0.00511 51 Ru 0.00268 0.00290 -0.00850 52 Ru -0.01030 0.01787 -0.00824 53 Ru 0.00716 -0.02522 -0.01834 54 Ru -0.00175 0.00442 1.64078 55 Ru -0.00669 0.00630 -2.43568 56 Ru -0.00380 -0.08769 0.36601 57 Ru 0.01430 -0.00749 -0.31258 58 Ru 0.00241 -0.00869 0.00691 59 Ru -0.00665 0.00858 -0.03023 60 Ru 0.00136 -0.01967 -0.00890 61 Ru -0.00260 -0.03738 -0.03008 62 Ru -0.00238 -0.00169 1.64192 63 Ru 0.00007 -0.01426 -2.45479 64 Ru 0.02272 0.03182 0.28899 65 Ru 0.00824 -0.03042 -0.33674 66 Ru -0.00257 0.01132 -0.00644 67 Ru 0.00132 -0.00317 -0.01930 68 Ru 0.00757 0.03906 -0.00629 69 O -0.00740 0.02209 0.01110 70 O -0.00216 -0.00361 0.02101 71 Ni 0.00012 0.01656 0.00537 72 O 0.00342 -0.00554 -0.01231 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ni Ru O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198497 0.009025 20.162262 ( 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 0.010087 0.007810 23.381938 ( 0.0000, 0.0000, 0.0000) 9 O 3.206643 -0.008277 22.760750 ( 0.0000, 0.0000, 0.0000) 10 O 1.242188 1.557864 21.428079 ( 0.0000, 0.0000, 0.0000) 11 O 5.136979 1.561248 21.442837 ( 0.0000, 0.0000, 0.0000) 12 O 0.057852 0.002196 25.808007 ( 0.0000, 0.0000, 0.0000) 13 O 4.423923 1.573371 24.706964 ( 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 3.191846 3.101716 20.174107 ( 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 0.019258 3.141383 23.396005 ( 0.0000, 0.0000, 0.0000) 23 O 3.188326 3.142283 22.737582 ( 0.0000, 0.0000, 0.0000) 24 O 1.236780 4.661758 21.401572 ( 0.0000, 0.0000, 0.0000) 25 O 5.155689 4.663802 21.418622 ( 0.0000, 0.0000, 0.0000) 26 O 0.039241 3.124050 25.796317 ( 0.0000, 0.0000, 0.0000) 27 O 4.359717 4.679069 24.625810 ( 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 3.196777 6.222645 20.167135 ( 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 0.042269 6.202189 23.392277 ( 0.0000, 0.0000, 0.0000) 37 O 3.179430 6.226532 22.564499 ( 0.0000, 0.0000, 0.0000) 38 O 1.233347 7.781054 21.412019 ( 0.0000, 0.0000, 0.0000) 39 O 5.154181 7.775446 21.419073 ( 0.0000, 0.0000, 0.0000) 40 O 0.222156 6.154040 25.827495 ( 0.0000, 0.0000, 0.0000) 41 O 4.489799 7.767400 24.765252 ( 0.0000, 0.0000, 0.0000) 42 O 2.039196 7.723153 24.714832 ( 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 -0.007536 0.007044 21.421025 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186120 1.532105 21.477237 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219349 -0.080414 24.947368 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.014730 1.553328 24.697580 ( 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 -0.000047 3.109701 21.426362 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189509 4.652789 21.419511 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198011 3.096678 24.755208 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.119255 4.686370 24.753163 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001599 6.218069 21.419446 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194208 7.814400 21.442396 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.047735 7.769595 24.694870 ( 0.0000, 0.0000, 0.0000) 69 O 2.656616 3.558935 26.294481 ( 0.0000, 0.0000, 0.0000) 70 O 3.208455 0.038284 26.637275 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.273491 6.227476 24.453799 ( 0.0000, 0.0000, 2.8000) 72 O 1.985769 1.493451 24.655687 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:20:52 -4.32 +inf -518.615612 3 1 +2.8010 iter: 2 19:21:56 -4.29 -3.39 -518.703143 3 1 +2.9368 iter: 3 19:22:58 -4.26 -2.54 -518.627369 2 1 +2.8730 iter: 4 19:24:00 -4.74 -3.24 -518.613586 3 1 +2.8418 iter: 5 19:25:02 -5.41 -4.05 -518.612099 2 1 +2.8396 iter: 6 19:26:05 -6.04 -4.28 -518.612513 2 1 +2.8394 iter: 7 19:27:07 -6.40 -4.47 -518.612577 2 1 +2.8406 iter: 8 19:28:09 -6.81 -4.56 -518.612566 2 1 +2.8406 iter: 9 19:29:11 -7.14 -4.64 -518.612505 2 1 +2.8427 iter: 10 19:30:14 -7.10 -4.70 -518.613083 2 1 +2.8410 iter: 11 19:31:16 -7.23 -4.37 -518.612324 2 1 +2.8438 iter: 12 19:32:19 -7.68 -4.68 -518.612614 2 1 +2.8450 Converged after 12 iterations. Dipole moment: (-70.455884, -47.835763, -0.276097) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.839915) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004014) 1 O ( 0.000000, 0.000000, 0.024945) 2 O ( 0.000000, 0.000000, -0.011824) 3 O ( 0.000000, 0.000000, -0.012020) 4 O ( 0.000000, 0.000000, -0.013919) 5 O ( 0.000000, 0.000000, -0.000017) 6 O ( 0.000000, 0.000000, -0.001040) 7 O ( 0.000000, 0.000000, -0.000775) 8 O ( 0.000000, 0.000000, 0.009326) 9 O ( 0.000000, 0.000000, -0.005632) 10 O ( 0.000000, 0.000000, -0.000786) 11 O ( 0.000000, 0.000000, -0.002468) 12 O ( 0.000000, 0.000000, 0.145286) 13 O ( 0.000000, 0.000000, -0.003610) 14 O ( 0.000000, 0.000000, -0.000073) 15 O ( 0.000000, 0.000000, 0.023904) 16 O ( 0.000000, 0.000000, -0.011371) 17 O ( 0.000000, 0.000000, -0.011149) 18 O ( 0.000000, 0.000000, -0.004006) 19 O ( 0.000000, 0.000000, 0.001867) 20 O ( 0.000000, 0.000000, -0.001017) 21 O ( 0.000000, 0.000000, -0.000895) 22 O ( 0.000000, 0.000000, -0.001315) 23 O ( 0.000000, 0.000000, -0.002108) 24 O ( 0.000000, 0.000000, 0.000870) 25 O ( 0.000000, 0.000000, 0.000409) 26 O ( 0.000000, 0.000000, -0.027096) 27 O ( 0.000000, 0.000000, 0.001413) 28 O ( 0.000000, 0.000000, -0.000745) 29 O ( 0.000000, 0.000000, 0.023571) 30 O ( 0.000000, 0.000000, -0.011210) 31 O ( 0.000000, 0.000000, -0.011487) 32 O ( 0.000000, 0.000000, -0.007136) 33 O ( 0.000000, 0.000000, 0.002415) 34 O ( 0.000000, 0.000000, -0.000916) 35 O ( 0.000000, 0.000000, -0.000986) 36 O ( 0.000000, 0.000000, -0.012606) 37 O ( 0.000000, 0.000000, 0.050679) 38 O ( 0.000000, 0.000000, -0.001116) 39 O ( 0.000000, 0.000000, -0.002827) 40 O ( 0.000000, 0.000000, -0.032826) 41 O ( 0.000000, 0.000000, 0.084416) 42 O ( 0.000000, 0.000000, 0.040074) 43 O ( 0.000000, 0.000000, 0.138892) 44 O ( 0.000000, 0.000000, 0.141064) 45 O ( 0.000000, 0.000000, 0.137967) 46 Ru ( 0.000000, 0.000000, -0.187876) 47 Ru ( 0.000000, 0.000000, 0.586493) 48 Ru ( 0.000000, 0.000000, -0.067505) 49 Ru ( 0.000000, 0.000000, 0.045137) 50 Ru ( 0.000000, 0.000000, -0.056257) 51 Ru ( 0.000000, 0.000000, -0.011368) 52 Ru ( 0.000000, 0.000000, -0.062483) 53 Ru ( 0.000000, 0.000000, 0.597937) 54 Ru ( 0.000000, 0.000000, -0.169169) 55 Ru ( 0.000000, 0.000000, 0.565042) 56 Ru ( 0.000000, 0.000000, -0.090079) 57 Ru ( 0.000000, 0.000000, 0.025091) 58 Ru ( 0.000000, 0.000000, 0.003134) 59 Ru ( 0.000000, 0.000000, -0.012216) 60 Ru ( 0.000000, 0.000000, -0.158008) 61 Ru ( 0.000000, 0.000000, -0.630579) 62 Ru ( 0.000000, 0.000000, -0.160128) 63 Ru ( 0.000000, 0.000000, 0.560170) 64 Ru ( 0.000000, 0.000000, -0.062070) 65 Ru ( 0.000000, 0.000000, 0.040859) 66 Ru ( 0.000000, 0.000000, 0.042866) 67 Ru ( 0.000000, 0.000000, -0.150297) 68 Ru ( 0.000000, 0.000000, 0.356280) 69 O ( 0.000000, 0.000000, -0.023405) 70 O ( 0.000000, 0.000000, -0.051122) 71 Ni ( 0.000000, 0.000000, 1.006786) 72 O ( 0.000000, 0.000000, 0.015241) Energy contributions relative to reference atoms: (reference = -2976299.937561) Kinetic: +395.705780 Potential: -554.616470 External: +0.000000 XC: -381.821711 Entropy (-ST): -1.641518 Local: +22.940546 -------------------------- Free energy: -519.433373 Extrapolated: -518.612614 Dipole-layer corrected work functions: 5.648808, 6.486463 eV Spin contamination: 2.451992 electrons Fermi level: -6.06764 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.20020 0.26337 -6.02250 0.12968 0 338 -6.17089 0.24580 -6.00738 0.11792 0 339 -6.11586 0.20609 -5.98601 0.10219 0 340 -6.07055 0.16910 -5.95393 0.08095 1 337 -6.20069 0.26364 -6.07927 0.17635 1 338 -6.16019 0.23872 -6.03099 0.13646 1 339 -6.12056 0.20977 -5.96399 0.08728 1 340 -6.07808 0.17536 -5.93015 0.06728 No gap Forces in eV/Ang: 0 O 0.00076 -0.01245 -0.32495 1 O -0.00200 -0.02566 0.47038 2 O -0.46987 -0.00120 -0.66825 3 O 0.47066 0.00182 -0.66763 4 O 0.00695 0.00772 0.00209 5 O -0.04610 0.08961 0.42556 6 O -0.00502 0.01806 -0.06223 7 O 0.00398 0.00999 -0.06953 8 O 0.00680 -0.00637 0.00791 9 O 0.00184 0.00155 -0.00518 10 O 0.00582 0.01076 -0.00076 11 O 0.00611 0.00770 -0.00070 12 O -0.02893 0.00517 0.00776 13 O -0.00035 -0.00776 0.00728 14 O -0.00019 0.01725 -0.32592 15 O 0.00487 0.02037 0.44503 16 O -0.46834 -0.00484 -0.66594 17 O 0.47139 -0.00398 -0.66560 18 O -0.00283 0.00011 -0.01053 19 O -0.04986 -0.07580 0.40099 20 O -0.06286 -0.01392 -0.02595 21 O 0.05011 -0.00711 -0.03848 22 O 0.00411 -0.02789 -0.01872 23 O -0.00207 0.00122 0.00219 24 O 0.00200 0.00593 0.00464 25 O -0.00168 -0.00330 -0.00045 26 O -0.02443 0.02143 -0.01977 27 O -0.00115 -0.00258 0.00957 28 O -0.00048 0.00203 -0.33767 29 O -0.00406 -0.00064 0.42164 30 O -0.46670 0.00495 -0.66760 31 O 0.46807 0.00331 -0.66478 32 O 0.00617 0.00448 -0.00739 33 O -0.03270 0.02845 0.33172 34 O -0.04405 -0.00472 -0.04248 35 O 0.03411 -0.00195 -0.03510 36 O -0.01321 -0.00480 0.00507 37 O 0.00268 -0.00436 -0.00998 38 O 0.00381 0.00350 0.00816 39 O 0.00288 0.01301 0.00757 40 O -0.03683 0.02195 0.02037 41 O -0.00358 -0.00787 -0.01352 42 O -0.00103 -0.00164 0.02393 43 O -0.00095 0.00598 1.51678 44 O 0.00204 -0.00811 1.49784 45 O 0.00207 -0.00053 1.51872 46 Ru 0.00008 -0.00326 1.63533 47 Ru -0.00448 0.00918 -2.46662 48 Ru 0.01008 0.07885 0.21878 49 Ru -0.00200 0.02243 -0.31853 50 Ru 0.00891 0.00518 0.00036 51 Ru 0.00213 0.00589 -0.00710 52 Ru -0.00525 0.01392 0.00918 53 Ru 0.01262 -0.01519 0.00266 54 Ru -0.00176 0.00447 1.63871 55 Ru -0.00670 0.00631 -2.43590 56 Ru -0.00416 -0.08790 0.36222 57 Ru 0.01431 -0.00771 -0.31070 58 Ru 0.00309 0.00064 -0.00552 59 Ru -0.00247 0.00538 -0.01877 60 Ru -0.01027 -0.00741 -0.00191 61 Ru -0.00529 -0.01890 -0.04019 62 Ru -0.00237 -0.00159 1.63982 63 Ru 0.00012 -0.01431 -2.45514 64 Ru 0.02272 0.03251 0.28476 65 Ru 0.00811 -0.03103 -0.33515 66 Ru -0.00243 0.00939 -0.00188 67 Ru 0.00172 -0.00272 -0.00905 68 Ru -0.00601 0.01134 -0.00486 69 O -0.00722 0.01805 -0.00604 70 O -0.00084 -0.00311 0.00707 71 Ni 0.00059 0.00864 -0.00395 72 O 0.00660 -0.00323 -0.00809 Writing to Ni-B28-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 67.148 67.147 0.3% | Symmetrize density: 0.001 0.001 0.0% | Forces: 204.947 204.947 0.8% | Hamiltonian: 9.915 0.010 0.0% | Atomic: 0.008 0.007 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.009 0.009 0.0% | Communicate: 4.504 4.504 0.0% | Hartree integrate/restrict: 0.089 0.089 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.584 0.943 0.0% | Communicate bwd 0: 0.388 0.388 0.0% | Communicate bwd 1: 0.360 0.360 0.0% | Communicate fwd 0: 0.325 0.325 0.0% | Communicate fwd 1: 0.290 0.290 0.0% | fft: 0.124 0.124 0.0% | fft2: 0.153 0.153 0.0% | XC 3D grid: 2.699 2.699 0.0% | vbar: 0.012 0.012 0.0% | LCAO initialization: 51.654 4.323 0.0% | LCAO eigensolver: 24.177 0.026 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.930 8.930 0.0% | Orbital Layouts: 15.147 15.147 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.073 0.073 0.0% | LCAO to grid: 19.583 19.583 0.1% | Set positions (LCAO WFS): 3.572 2.894 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: 0.348 0.348 0.0% | mktci: 0.325 0.325 0.0% | Redistribute: 0.019 0.019 0.0% | SCF-cycle: 24615.140 4.738 0.0% | Davidson: 24200.267 3939.339 15.3% |-----| Apply hamiltonian: 486.581 486.581 1.9% || Subspace diag: 3759.686 0.253 0.0% | calc_h_matrix: 1359.303 933.082 3.6% || Apply hamiltonian: 426.221 426.221 1.7% || diagonalize: 194.892 194.892 0.8% | rotate_psi: 2205.239 2205.239 8.6% |--| calc. matrices: 9542.293 6742.548 26.2% |---------| Apply hamiltonian: 2799.745 2799.745 10.9% |---| diagonalize: 2025.139 2025.139 7.9% |--| rotate_psi: 4447.228 4447.228 17.3% |------| Density: 54.382 0.014 0.0% | Atomic density matrices: 7.514 7.514 0.0% | Mix: 3.021 3.021 0.0% | Multipole moments: 0.604 0.604 0.0% | Pseudo density: 43.228 43.212 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 259.602 0.275 0.0% | Atomic: 0.209 0.205 0.0% | XC Correction: 0.003 0.003 0.0% | Calculate atomic Hamiltonians: 0.254 0.254 0.0% | Communicate: 123.917 123.917 0.5% | Hartree integrate/restrict: 2.392 2.392 0.0% | Poisson: 64.823 23.870 0.1% | Communicate bwd 0: 10.308 10.308 0.0% | Communicate bwd 1: 8.932 8.932 0.0% | Communicate fwd 0: 6.993 6.993 0.0% | Communicate fwd 1: 7.314 7.314 0.0% | fft: 3.421 3.421 0.0% | fft2: 3.985 3.985 0.0% | XC 3D grid: 67.399 67.399 0.3% | vbar: 0.332 0.332 0.0% | Orthonormalize: 96.151 0.016 0.0% | calc_s_matrix: 16.459 16.459 0.1% | inverse-cholesky: 39.861 39.861 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 39.812 39.812 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 776.146 776.146 3.0% || ------------------------------------------------------------------- Total: 25724.970 100.0% Memory usage: 522.26 MiB Date: Fri Jun 10 19:32:35 2022