___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node250.cluster Date: Mon Jun 27 07:44:53 2022 Arch: x86_64 Pid: 113475 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: -2812540.840561 Spin-polarized calculation. Magnetic moment: 8.400000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 103.74 MiB Calculator: 231.49 MiB Density: 6.60 MiB Arrays: 2.10 MiB Localized functions: 3.92 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: 223.06 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 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: 1327 Number of bands in calculation: 416 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: 416 bands from LCAO basis set ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197471 -0.013364 20.149526 ( 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 -0.001386 0.011119 23.387889 ( 0.0000, 0.0000, 0.0000) 9 O 3.196848 0.002880 22.759743 ( 0.0000, 0.0000, 0.0000) 10 O 1.238822 1.544663 21.433138 ( 0.0000, 0.0000, 0.0000) 11 O 5.154820 1.544492 21.431562 ( 0.0000, 0.0000, 0.0000) 12 O -0.018564 0.115301 25.878454 ( 0.0000, 0.0000, 0.0000) 13 O 4.416726 1.582679 24.702914 ( 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 3.197165 3.091580 20.148314 ( 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 -0.001107 3.111352 23.395658 ( 0.0000, 0.0000, 0.0000) 23 O 3.196316 3.104267 22.628519 ( 0.0000, 0.0000, 0.0000) 24 O 1.242765 4.654143 21.396101 ( 0.0000, 0.0000, 0.0000) 25 O 5.150322 4.653390 21.394473 ( 0.0000, 0.0000, 0.0000) 26 O -0.002986 3.040693 25.903446 ( 0.0000, 0.0000, 0.0000) 27 O 4.391271 4.644506 24.766609 ( 0.0000, 0.0000, 0.0000) 28 O 1.994888 4.645054 24.765473 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197422 6.242556 20.158068 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008273 6.205351 23.315663 ( 0.0000, 0.0000, 0.0000) 38 O 3.194066 6.219815 22.568241 ( 0.0000, 0.0000, 0.0000) 39 O 1.243773 7.783426 21.422784 ( 0.0000, 0.0000, 0.0000) 40 O 5.150347 7.783945 21.421907 ( 0.0000, 0.0000, 0.0000) 41 O -0.005193 6.225549 25.733456 ( 0.0000, 0.0000, 0.0000) 42 O 4.393284 7.715284 24.680441 ( 0.0000, 0.0000, 0.0000) 43 O 1.992477 7.716457 24.681862 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000540 -0.004806 21.474210 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197041 1.500735 21.436127 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193392 -0.124308 24.915643 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004088 1.584527 24.836831 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001049 3.106682 21.456985 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196854 4.676648 21.377333 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194016 3.144413 24.475672 ( 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 -0.000581 6.213666 21.458449 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197212 7.800334 21.450711 ( 0.0000, 0.0000, 0.0000) 68 O 3.194603 0.043158 26.593451 ( 0.0000, 0.0000, 0.0000) 69 O 1.971219 1.578410 24.704414 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004405 7.745298 24.607122 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003720 4.706796 24.618018 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193417 6.173713 24.553666 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:46:57 +0.45 +inf -653.393664 2 1 +0.1092 iter: 2 07:48:00 -0.09 -1.10 -759.421908 37 1 +0.0026 iter: 3 07:49:02 -0.12 -1.04 -820.663128 35 1 +6.0185 iter: 4 07:50:06 -0.82 -0.87 -561.459824 34 1 +1.7938 iter: 5 07:51:08 -0.63 -1.22 -594.466079 31 1 +2.6553 iter: 6 07:52:12 -0.93 -1.19 -518.634294 4 1 +3.3083 iter: 7 07:53:14 -1.22 -1.44 -517.742380 33 1 +2.9997 iter: 8 07:54:17 -1.66 -1.46 -518.801076 36 1 +3.2792 iter: 9 07:55:20 -1.93 -1.45 -514.145286 4 1 +3.2017 iter: 10 07:56:23 -1.99 -1.54 -521.414497 4 1 +3.0457 iter: 11 07:57:26 -1.66 -1.45 -537.687137 3 1 +6.8381 iter: 12 07:58:29 -1.66 -1.36 -513.181087 3 1 +2.7253 iter: 13 07:59:32 -1.88 -1.59 -513.845878 3 1 +2.7798 iter: 14 08:00:35 -2.05 -1.66 -514.816115 3 1 +2.8315 iter: 15 08:01:38 -2.14 -1.71 -515.882613 36 1 +2.5276 iter: 16 08:02:41 -2.28 -1.73 -513.432338 35 1 +2.7382 iter: 17 08:03:44 -2.10 -1.93 -519.107770 4 1 +2.7021 iter: 18 08:04:47 -2.25 -1.73 -513.384758 3 1 +2.2470 iter: 19 08:05:50 -2.78 -2.09 -513.192513 3 1 +2.1884 iter: 20 08:06:53 -2.70 -2.17 -513.525740 3 1 +2.2262 iter: 21 08:07:56 -2.78 -2.07 -513.636695 3 1 +2.3991 iter: 22 08:09:00 -3.19 -2.12 -513.562608 3 1 +2.6098 iter: 23 08:10:03 -3.36 -2.14 -513.708120 2 1 +2.7431 iter: 24 08:11:05 -3.60 -2.11 -513.720433 3 1 +2.7899 iter: 25 08:12:09 -3.88 -2.11 -514.039067 2 1 +2.7982 iter: 26 08:13:12 -3.53 -2.06 -513.126305 3 1 +2.7737 iter: 27 08:14:15 -3.52 -2.27 -513.852988 3 1 +2.8079 iter: 28 08:15:18 -3.24 -2.10 -512.931677 3 1 +2.7094 iter: 29 08:16:21 -3.20 -2.28 -513.452149 3 1 +2.7953 iter: 30 08:17:24 -2.87 -2.15 -514.090766 3 1 +2.5011 iter: 31 08:18:27 -2.39 -1.94 -516.887178 3 1 +2.7034 iter: 32 08:19:30 -2.95 -1.84 -514.416102 3 1 +2.6701 iter: 33 08:20:32 -3.28 -2.03 -513.834102 3 1 +2.6917 iter: 34 08:21:36 -4.02 -2.09 -514.254664 3 1 +2.7234 iter: 35 08:22:39 -4.40 -2.04 -514.285489 2 1 +2.7276 iter: 36 08:23:42 -2.95 -2.04 -513.063716 2 1 +2.3807 iter: 37 08:24:45 -3.05 -2.17 -513.111604 3 1 +2.4254 iter: 38 08:25:48 -3.20 -2.32 -512.914889 3 1 +2.1458 iter: 39 08:26:51 -3.49 -2.42 -512.802079 3 1 +2.0291 iter: 40 08:27:54 -3.46 -2.61 -512.918152 2 1 +1.9676 iter: 41 08:28:57 -3.36 -2.41 -513.069225 3 1 +2.1419 iter: 42 08:29:59 -3.63 -2.34 -512.977643 3 1 +2.3439 iter: 43 08:31:03 -3.53 -2.41 -513.030974 3 1 +2.3570 iter: 44 08:32:06 -3.57 -2.38 -512.951740 3 1 +2.4190 iter: 45 08:33:08 -3.63 -2.47 -512.869806 3 1 +2.2893 iter: 46 08:34:11 -3.42 -2.56 -512.867992 3 1 +2.0016 iter: 47 08:35:14 -3.53 -2.55 -512.885782 2 1 +1.8467 iter: 48 08:36:17 -3.57 -2.58 -512.904831 3 1 +1.7548 iter: 49 08:37:20 -3.89 -2.63 -512.848392 3 1 +1.7352 iter: 50 08:38:23 -4.57 -2.80 -512.851303 2 1 +1.7284 iter: 51 08:39:25 -4.10 -2.80 -512.820966 3 1 +1.8003 iter: 52 08:40:28 -3.47 -2.81 -512.795210 3 1 +1.9556 iter: 53 08:41:31 -3.94 -2.90 -512.866794 2 1 +2.1003 iter: 54 08:42:34 -3.84 -2.67 -512.804312 2 1 +2.1373 iter: 55 08:43:37 -3.72 -2.81 -512.795178 3 1 +2.0380 iter: 56 08:44:39 -4.19 -2.99 -512.805048 2 1 +1.9343 iter: 57 08:45:42 -4.29 -2.98 -512.823435 3 1 +1.8036 iter: 58 08:46:45 -3.96 -2.83 -512.798254 3 1 +1.8241 iter: 59 08:47:48 -4.49 -3.01 -512.813906 3 1 +1.7776 iter: 60 08:48:51 -4.36 -2.91 -512.841047 2 1 +1.8093 iter: 61 08:49:54 -4.46 -2.74 -512.810114 3 1 +1.8178 iter: 62 08:50:58 -4.47 -3.07 -512.809819 2 1 +1.8295 iter: 63 08:52:01 -4.57 -3.31 -512.811973 2 1 +1.8696 iter: 64 08:53:05 -4.61 -3.38 -512.815522 2 1 +1.9087 iter: 65 08:54:08 -4.66 -3.29 -512.809291 3 1 +1.9394 iter: 66 08:55:11 -4.72 -3.15 -512.817715 3 1 +2.0208 iter: 67 08:56:14 -4.55 -3.26 -512.822591 2 1 +2.0277 iter: 68 08:57:18 -4.44 -3.14 -512.821516 3 1 +2.0405 iter: 69 08:58:21 -4.77 -3.33 -512.824322 2 1 +2.0605 iter: 70 08:59:24 -4.92 -3.29 -512.853415 3 1 +2.1481 iter: 71 09:00:28 -4.80 -2.94 -512.860377 2 1 +2.2035 iter: 72 09:01:31 -4.62 -2.92 -512.835035 3 1 +2.2324 iter: 73 09:02:34 -4.72 -3.14 -512.831136 2 1 +2.2157 iter: 74 09:03:37 -5.06 -3.00 -512.829291 3 1 +2.1944 iter: 75 09:04:40 -5.43 -2.99 -512.828832 2 1 +2.2031 iter: 76 09:05:43 -3.24 -3.11 -512.798831 3 1 +1.6704 iter: 77 09:06:46 -3.75 -2.86 -512.873184 3 1 +1.4820 iter: 78 09:07:49 -3.35 -2.72 -512.853744 3 1 +1.5118 iter: 79 09:08:52 -3.47 -3.01 -512.831024 3 1 +1.5924 iter: 80 09:09:55 -4.10 -3.24 -512.827042 3 1 +1.6011 iter: 81 09:10:58 -4.25 -3.39 -512.819850 3 1 +1.6454 iter: 82 09:12:01 -4.22 -3.48 -512.819474 3 1 +1.7454 iter: 83 09:13:04 -4.47 -3.47 -512.817869 3 1 +1.8043 iter: 84 09:14:07 -4.54 -3.45 -512.823130 2 1 +1.8468 iter: 85 09:15:10 -4.61 -3.51 -512.820320 2 1 +1.8703 iter: 86 09:16:13 -5.04 -3.60 -512.820866 3 1 +1.8899 iter: 87 09:17:16 -4.61 -3.54 -512.845120 2 1 +2.0019 iter: 88 09:18:19 -4.00 -3.06 -512.827085 2 1 +2.0142 iter: 89 09:19:22 -4.47 -3.32 -512.827403 2 1 +2.0408 iter: 90 09:20:25 -4.86 -3.30 -512.829348 2 1 +2.0601 iter: 91 09:21:28 -5.02 -3.28 -512.829971 2 1 +2.0738 iter: 92 09:22:31 -5.23 -3.26 -512.826804 2 1 +2.0749 iter: 93 09:23:34 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-512.944627 2 1 +3.0604 iter: 580 17:50:58 -6.55 -4.43 -512.944651 2 1 +3.0566 iter: 581 17:52:00 -6.76 -4.45 -512.944692 2 1 +3.0545 iter: 582 17:53:02 -6.75 -4.40 -512.944686 2 1 +3.0537 iter: 583 17:54:04 -7.18 -4.44 -512.944643 2 1 +3.0530 iter: 584 17:55:07 -6.66 -4.40 -512.944605 2 1 +3.0633 iter: 585 17:56:09 -6.84 -3.97 -512.944699 2 1 +3.0592 iter: 586 17:57:11 -6.21 -4.62 -512.944586 2 1 +3.0700 iter: 587 17:58:13 -6.01 -4.53 -512.944506 2 1 +3.0786 iter: 588 17:59:16 -5.98 -4.57 -512.944494 2 1 +3.0820 iter: 589 18:00:18 -6.63 -4.59 -512.944386 2 1 +3.0844 iter: 590 18:01:21 -6.45 -4.52 -512.944331 2 1 +3.0832 iter: 591 18:02:23 -6.55 -4.76 -512.944362 2 1 +3.0800 iter: 592 18:03:25 -7.13 -5.08 -512.944388 2 1 +3.0773 iter: 593 18:04:28 -7.22 -5.24 -512.944440 2 1 +3.0752 iter: 594 18:05:30 -7.39 -5.13 -512.944506 2 1 +3.0730 iter: 595 18:06:32 -7.26 -4.93 -512.944507 2 1 +3.0715 iter: 596 18:07:34 -7.37 -4.95 -512.944548 2 1 +3.0680 iter: 597 18:08:36 -6.78 -4.67 -512.944538 2 1 +3.0701 iter: 598 18:09:39 -7.50 -5.00 -512.944576 2 1 +3.0714 Converged after 598 iterations. Dipole moment: (-56.371914, -51.377644, -0.322265) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.066443) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000940) 1 O ( 0.000000, 0.000000, 0.024867) 2 O ( 0.000000, 0.000000, -0.012759) 3 O ( 0.000000, 0.000000, -0.012764) 4 O ( 0.000000, 0.000000, -0.007009) 5 O ( 0.000000, 0.000000, -0.001905) 6 O ( 0.000000, 0.000000, -0.000249) 7 O ( 0.000000, 0.000000, -0.000247) 8 O ( 0.000000, 0.000000, 0.012893) 9 O ( 0.000000, 0.000000, -0.000187) 10 O ( 0.000000, 0.000000, 0.002113) 11 O ( 0.000000, 0.000000, 0.001971) 12 O ( 0.000000, 0.000000, -0.181231) 13 O ( 0.000000, 0.000000, 0.006633) 14 O ( 0.000000, 0.000000, -0.000219) 15 O ( 0.000000, 0.000000, 0.025113) 16 O ( 0.000000, 0.000000, -0.011190) 17 O ( 0.000000, 0.000000, -0.011196) 18 O ( 0.000000, 0.000000, -0.001514) 19 O ( 0.000000, 0.000000, -0.003602) 20 O ( 0.000000, 0.000000, -0.000806) 21 O ( 0.000000, 0.000000, -0.000819) 22 O ( 0.000000, 0.000000, 0.019700) 23 O ( 0.000000, 0.000000, -0.001022) 24 O ( 0.000000, 0.000000, -0.000030) 25 O ( 0.000000, 0.000000, 0.000135) 26 O ( 0.000000, 0.000000, -0.124797) 27 O ( 0.000000, 0.000000, 0.033386) 28 O ( 0.000000, 0.000000, 0.033423) 29 O ( 0.000000, 0.000000, -0.000417) 30 O ( 0.000000, 0.000000, 0.025182) 31 O ( 0.000000, 0.000000, -0.011075) 32 O ( 0.000000, 0.000000, -0.011085) 33 O ( 0.000000, 0.000000, -0.001987) 34 O ( 0.000000, 0.000000, 0.004087) 35 O ( 0.000000, 0.000000, -0.000872) 36 O ( 0.000000, 0.000000, -0.000879) 37 O ( 0.000000, 0.000000, 0.032103) 38 O ( 0.000000, 0.000000, 0.049911) 39 O ( 0.000000, 0.000000, 0.000746) 40 O ( 0.000000, 0.000000, 0.000824) 41 O ( 0.000000, 0.000000, 0.238666) 42 O ( 0.000000, 0.000000, 0.027819) 43 O ( 0.000000, 0.000000, 0.027680) 44 O ( 0.000000, 0.000000, 0.142743) 45 O ( 0.000000, 0.000000, 0.141496) 46 O ( 0.000000, 0.000000, 0.135945) 47 Ru ( 0.000000, 0.000000, -0.187408) 48 Ru ( 0.000000, 0.000000, 0.599664) 49 Ru ( 0.000000, 0.000000, -0.070953) 50 Ru ( 0.000000, 0.000000, 0.012885) 51 Ru ( 0.000000, 0.000000, 0.024777) 52 Ru ( 0.000000, 0.000000, -0.066377) 53 Ru ( 0.000000, 0.000000, 0.001668) 54 Ru ( 0.000000, 0.000000, -0.754232) 55 Ru ( 0.000000, 0.000000, -0.185393) 56 Ru ( 0.000000, 0.000000, 0.561021) 57 Ru ( 0.000000, 0.000000, -0.072433) 58 Ru ( 0.000000, 0.000000, 0.019638) 59 Ru ( 0.000000, 0.000000, 0.100014) 60 Ru ( 0.000000, 0.000000, 0.002861) 61 Ru ( 0.000000, 0.000000, 0.235767) 62 Ru ( 0.000000, 0.000000, -0.143601) 63 Ru ( 0.000000, 0.000000, 0.560523) 64 Ru ( 0.000000, 0.000000, -0.054156) 65 Ru ( 0.000000, 0.000000, 0.047465) 66 Ru ( 0.000000, 0.000000, -0.089243) 67 Ru ( 0.000000, 0.000000, -0.036959) 68 O ( 0.000000, 0.000000, -0.024220) 69 O ( 0.000000, 0.000000, 0.006150) 70 Ni ( 0.000000, 0.000000, 0.656769) 71 Ni ( 0.000000, 0.000000, 0.398357) 72 Ni ( 0.000000, 0.000000, 0.696362) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.142147 Potential: -539.982896 External: +0.000000 XC: -384.015614 Entropy (-ST): -1.673387 Local: +23.748480 -------------------------- Free energy: -513.781270 Extrapolated: -512.944576 Dipole-layer corrected work functions: 5.651223, 6.628947 eV Spin contamination: 2.495498 electrons Fermi level: -6.14008 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.28518 0.27005 -6.14241 0.16860 0 338 -6.25926 0.25568 -6.11911 0.14925 0 339 -6.21953 0.22959 -6.08087 0.11871 0 340 -6.16434 0.18678 -6.06033 0.10352 1 337 -6.28822 0.27159 -6.14396 0.16990 1 338 -6.26270 0.25771 -6.08591 0.12259 1 339 -6.18542 0.20381 -6.02368 0.07931 1 340 -6.14997 0.17490 -6.00684 0.06958 Gap: 0.023 eV Transition (v -> c): (s=1, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=1, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00022 0.01814 -0.36789 1 O 0.00025 -0.00979 0.42751 2 O -0.47555 -0.00255 -0.67385 3 O 0.47552 -0.00246 -0.67362 4 O -0.00198 0.04078 0.02748 5 O -0.00055 0.07112 0.60687 6 O 0.01240 0.00059 -0.08190 7 O -0.01260 0.00034 -0.08276 8 O -0.00139 -0.04220 -0.01887 9 O -0.00279 0.00077 -0.04128 10 O 0.00828 0.01248 0.02301 11 O -0.00683 0.01205 0.02365 12 O 0.02334 0.03891 0.02664 13 O -0.00577 -0.00212 0.03506 14 O 0.00026 -0.00680 -0.36920 15 O 0.00030 0.03438 0.34858 16 O -0.47133 -0.00221 -0.66991 17 O 0.47130 -0.00236 -0.66993 18 O -0.00181 -0.02964 0.06846 19 O -0.00004 -0.12403 0.54236 20 O -0.05640 -0.00825 -0.03213 21 O 0.05611 -0.00736 -0.03226 22 O -0.00143 0.00234 -0.01001 23 O -0.00251 0.00735 -0.09316 24 O 0.00018 -0.01349 0.00625 25 O 0.00076 -0.01069 0.00494 26 O 0.00270 -0.01836 -0.00529 27 O 0.03036 0.00353 0.02089 28 O -0.00918 0.00210 0.02134 29 O 0.00017 -0.01111 -0.34916 30 O 0.00016 -0.00575 0.40690 31 O -0.47011 0.00515 -0.67116 32 O 0.47007 0.00519 -0.67129 33 O -0.00073 -0.02210 0.06442 34 O 0.00002 0.05441 0.49111 35 O -0.00395 -0.00185 -0.08028 36 O 0.00386 -0.00232 -0.08021 37 O -0.00999 -0.01255 -0.04986 38 O -0.00020 -0.01463 0.05186 39 O -0.00354 0.00044 0.01085 40 O 0.00102 0.00052 0.01110 41 O 0.00217 -0.01298 0.01505 42 O 0.00355 -0.02806 0.00717 43 O -0.01199 -0.03296 0.00417 44 O 0.00012 0.00534 1.51026 45 O 0.00007 -0.00864 1.49700 46 O 0.00000 0.00842 1.52012 47 Ru 0.00005 0.00538 1.65704 48 Ru -0.00027 0.01528 -2.46221 49 Ru -0.00080 -0.01947 0.06599 50 Ru 0.00031 -0.00100 -0.22013 51 Ru -0.00103 -0.00555 0.00095 52 Ru -0.00209 0.01675 -0.00010 53 Ru 0.00280 -0.00123 0.06535 54 Ru -0.00141 -0.00264 0.00626 55 Ru 0.00004 0.00048 1.66430 56 Ru -0.00009 -0.01117 -2.42676 57 Ru -0.00081 -0.10109 0.20613 58 Ru -0.00085 0.01286 -0.30557 59 Ru 0.00019 -0.00811 -0.02520 60 Ru -0.00323 -0.02774 -0.00859 61 Ru -0.01147 -0.00707 0.00885 62 Ru -0.00007 -0.00700 1.65322 63 Ru -0.00010 -0.01498 -2.45515 64 Ru 0.00053 0.08125 0.13362 65 Ru -0.00079 -0.01747 -0.26981 66 Ru -0.00518 -0.00264 0.01946 67 Ru -0.00024 0.01601 -0.02650 68 O -0.00548 0.01786 -0.07756 69 O -0.00275 0.00558 0.02644 70 Ni -0.00204 -0.02122 0.02522 71 Ni -0.00501 0.00690 0.02785 72 Ni -0.00254 0.00940 -0.02874 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197443 -0.012782 20.149918 ( 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 -0.001406 0.010516 23.387620 ( 0.0000, 0.0000, 0.0000) 9 O 3.196808 0.002891 22.759153 ( 0.0000, 0.0000, 0.0000) 10 O 1.238941 1.544841 21.433467 ( 0.0000, 0.0000, 0.0000) 11 O 5.154723 1.544664 21.431900 ( 0.0000, 0.0000, 0.0000) 12 O -0.018230 0.115857 25.878834 ( 0.0000, 0.0000, 0.0000) 13 O 4.416644 1.582648 24.703415 ( 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 3.197140 3.091156 20.149292 ( 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 -0.001128 3.111385 23.395515 ( 0.0000, 0.0000, 0.0000) 23 O 3.196280 3.104372 22.627188 ( 0.0000, 0.0000, 0.0000) 24 O 1.242767 4.653950 21.396190 ( 0.0000, 0.0000, 0.0000) 25 O 5.150333 4.653238 21.394544 ( 0.0000, 0.0000, 0.0000) 26 O -0.002947 3.040430 25.903371 ( 0.0000, 0.0000, 0.0000) 27 O 4.391705 4.644556 24.766907 ( 0.0000, 0.0000, 0.0000) 28 O 1.994757 4.645084 24.765778 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197412 6.242240 20.158989 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008415 6.205171 23.314951 ( 0.0000, 0.0000, 0.0000) 38 O 3.194063 6.219606 22.568982 ( 0.0000, 0.0000, 0.0000) 39 O 1.243723 7.783433 21.422939 ( 0.0000, 0.0000, 0.0000) 40 O 5.150362 7.783953 21.422065 ( 0.0000, 0.0000, 0.0000) 41 O -0.005162 6.225364 25.733671 ( 0.0000, 0.0000, 0.0000) 42 O 4.393335 7.714883 24.680543 ( 0.0000, 0.0000, 0.0000) 43 O 1.992305 7.715986 24.681922 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000554 -0.004885 21.474224 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197011 1.500974 21.436125 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193432 -0.124326 24.916576 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004108 1.584489 24.836921 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001046 3.106566 21.456625 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196807 4.676252 21.377211 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193852 3.144312 24.475799 ( 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 -0.000655 6.213628 21.458727 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197209 7.800563 21.450332 ( 0.0000, 0.0000, 0.0000) 68 O 3.194525 0.043413 26.592343 ( 0.0000, 0.0000, 0.0000) 69 O 1.971180 1.578490 24.704792 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004434 7.744995 24.607482 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003792 4.706894 24.618416 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193381 6.173847 24.553255 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:12:05 -4.29 +inf -512.974524 3 1 +3.1734 iter: 2 18:13:07 -3.26 -2.98 -514.852119 3 1 +2.8554 iter: 3 18:14:09 -3.04 -1.93 -513.062425 3 1 +2.8223 iter: 4 18:15:12 -3.68 -2.54 -512.949472 3 1 +2.9470 iter: 5 18:16:14 -4.35 -3.28 -512.948966 3 1 +2.9931 iter: 6 18:17:16 -4.66 -3.39 -512.947952 3 1 +3.0485 iter: 7 18:18:18 -4.99 -3.61 -512.946058 3 1 +3.0663 iter: 8 18:19:20 -5.17 -3.92 -512.944887 2 1 +3.0758 iter: 9 18:20:23 -5.60 -3.63 -512.946891 2 1 +3.0872 iter: 10 18:21:25 -5.79 -3.76 -512.945160 2 1 +3.0960 iter: 11 18:22:27 -6.20 -4.00 -512.945325 2 1 +3.1005 iter: 12 18:23:30 -6.30 -4.10 -512.944972 2 1 +3.0994 iter: 13 18:24:38 -6.46 -4.00 -512.945276 2 1 +3.1104 iter: 14 18:25:40 -6.50 -4.15 -512.945410 2 1 +3.1169 iter: 15 18:26:42 -5.95 -4.11 -512.949118 2 1 +3.1219 iter: 16 18:27:45 -5.73 -3.44 -512.946984 2 1 +3.1341 iter: 17 18:28:48 -5.62 -3.61 -512.945649 2 1 +3.1532 iter: 18 18:29:51 -5.85 -3.80 -512.945665 2 1 +3.1636 iter: 19 18:30:53 -5.94 -3.79 -512.945834 2 1 +3.1736 iter: 20 18:31:56 -6.03 -3.75 -512.945590 2 1 +3.1824 iter: 21 18:32:58 -6.15 -3.73 -512.945905 2 1 +3.1894 iter: 22 18:34:01 -6.22 -3.69 -512.945429 2 1 +3.1981 iter: 23 18:35:03 -6.25 -3.58 -512.945997 2 1 +3.2028 iter: 24 18:36:05 -5.75 -3.66 -512.945535 3 1 +3.1926 iter: 25 18:37:07 -5.33 -3.28 -512.948088 3 1 +3.2120 iter: 26 18:38:09 -5.60 -3.49 -512.949499 2 1 +3.2251 iter: 27 18:39:12 -5.41 -3.41 -512.946919 2 1 +3.2377 iter: 28 18:40:14 -5.62 -3.50 -512.950631 3 1 +3.2395 iter: 29 18:41:16 -5.32 -3.28 -512.950729 2 1 +3.2553 iter: 30 18:42:19 -5.59 -3.21 -512.954621 3 1 +3.2794 iter: 31 18:43:21 -5.21 -3.16 -512.968112 2 1 +3.2947 iter: 32 18:44:23 -4.88 -2.94 -512.955727 2 1 +3.3114 iter: 33 18:45:26 -4.57 -3.03 -512.967073 3 1 +3.3864 iter: 34 18:46:28 -4.85 -2.92 -512.990037 3 1 +3.3693 iter: 35 18:47:30 -3.80 -2.78 -512.938301 3 1 +3.1858 iter: 36 18:48:33 -3.85 -3.21 -512.954599 3 1 +3.0899 iter: 37 18:49:35 -3.83 -3.28 -512.950374 2 1 +3.0404 iter: 38 18:50:37 -4.25 -3.37 -512.952612 3 1 +3.0217 iter: 39 18:51:40 -4.54 -3.21 -512.955477 3 1 +3.0290 iter: 40 18:52:42 -4.19 -3.07 -513.051878 3 1 +3.1600 iter: 41 18:53:44 -3.84 -2.64 -512.963366 3 1 +3.1542 iter: 42 18:54:46 -4.04 -2.86 -512.945993 3 1 +3.1879 iter: 43 18:55:49 -4.33 -3.59 -512.943192 3 1 +3.1613 iter: 44 18:56:50 -4.99 -3.89 -512.944609 2 1 +3.1350 iter: 45 18:57:52 -5.34 -4.15 -512.945027 2 1 +3.1171 iter: 46 18:58:55 -5.37 -3.83 -512.946067 2 1 +3.0921 iter: 47 18:59:57 -5.39 -3.92 -512.946538 2 1 +3.0795 iter: 48 19:00:59 -5.58 -3.93 -512.947008 2 1 +3.0618 iter: 49 19:02:01 -5.63 -3.77 -512.948263 2 1 +3.0428 iter: 50 19:03:04 -5.50 -3.63 -512.948314 2 1 +3.0277 iter: 51 19:04:06 -5.42 -3.59 -512.947638 2 1 +3.0213 iter: 52 19:05:08 -5.67 -3.73 -512.946879 2 1 +3.0135 iter: 53 19:06:10 -6.26 -3.64 -512.946697 2 1 +3.0213 iter: 54 19:07:13 -5.68 -3.74 -512.945297 2 1 +3.0354 iter: 55 19:08:15 -5.13 -3.75 -512.945017 2 1 +3.0668 iter: 56 19:09:18 -5.03 -4.04 -512.945404 2 1 +3.0960 iter: 57 19:10:20 -4.91 -3.91 -512.947088 2 1 +3.1195 iter: 58 19:11:22 -4.99 -3.74 -512.944869 2 1 +3.1311 iter: 59 19:12:24 -5.44 -4.13 -512.944922 2 1 +3.1350 iter: 60 19:13:27 -5.25 -4.18 -512.944615 2 1 +3.1246 iter: 61 19:14:29 -5.62 -4.22 -512.945101 2 1 +3.1135 iter: 62 19:15:31 -5.58 -4.28 -512.945122 2 1 +3.1036 iter: 63 19:16:33 -6.19 -4.42 -512.946341 2 1 +3.1024 iter: 64 19:17:35 -6.05 -3.85 -512.945040 2 1 +3.1009 iter: 65 19:18:38 -6.16 -4.59 -512.945231 2 1 +3.1041 iter: 66 19:19:40 -6.70 -4.67 -512.945173 2 1 +3.1070 iter: 67 19:20:42 -7.22 -4.72 -512.945182 2 1 +3.1097 iter: 68 19:21:44 -7.14 -4.58 -512.945151 2 1 +3.1120 iter: 69 19:22:46 -7.16 -4.59 -512.945185 2 1 +3.1152 iter: 70 19:23:48 -7.19 -4.54 -512.945084 2 1 +3.1171 iter: 71 19:24:51 -7.14 -4.48 -512.945085 2 1 +3.1177 iter: 72 19:25:53 -6.99 -4.58 -512.945098 2 1 +3.1186 iter: 73 19:26:56 -6.65 -4.38 -512.945049 2 1 +3.1218 iter: 74 19:27:58 -6.57 -4.47 -512.944985 2 1 +3.1194 iter: 75 19:29:00 -6.94 -4.57 -512.945178 2 1 +3.1156 iter: 76 19:30:02 -6.85 -5.04 -512.945194 2 1 +3.1122 iter: 77 19:31:04 -6.97 -5.10 -512.945161 2 1 +3.1104 iter: 78 19:32:06 -7.19 -5.09 -512.945216 2 1 +3.1098 iter: 79 19:33:08 -7.66 -5.26 -512.945233 2 1 +3.1089 Converged after 79 iterations. Dipole moment: (-56.378438, -51.405261, -0.321125) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.106550) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001353) 1 O ( 0.000000, 0.000000, 0.024974) 2 O ( 0.000000, 0.000000, -0.011583) 3 O ( 0.000000, 0.000000, -0.011587) 4 O ( 0.000000, 0.000000, -0.007126) 5 O ( 0.000000, 0.000000, -0.002360) 6 O ( 0.000000, 0.000000, -0.000242) 7 O ( 0.000000, 0.000000, -0.000240) 8 O ( 0.000000, 0.000000, 0.013913) 9 O ( 0.000000, 0.000000, -0.000337) 10 O ( 0.000000, 0.000000, 0.002296) 11 O ( 0.000000, 0.000000, 0.002158) 12 O ( 0.000000, 0.000000, -0.181886) 13 O ( 0.000000, 0.000000, 0.006348) 14 O ( 0.000000, 0.000000, 0.000198) 15 O ( 0.000000, 0.000000, 0.025296) 16 O ( 0.000000, 0.000000, -0.010070) 17 O ( 0.000000, 0.000000, -0.010076) 18 O ( 0.000000, 0.000000, -0.001548) 19 O ( 0.000000, 0.000000, -0.003979) 20 O ( 0.000000, 0.000000, -0.000797) 21 O ( 0.000000, 0.000000, -0.000810) 22 O ( 0.000000, 0.000000, 0.020722) 23 O ( 0.000000, 0.000000, -0.001237) 24 O ( 0.000000, 0.000000, 0.000252) 25 O ( 0.000000, 0.000000, 0.000421) 26 O ( 0.000000, 0.000000, -0.126161) 27 O ( 0.000000, 0.000000, 0.032718) 28 O ( 0.000000, 0.000000, 0.032737) 29 O ( 0.000000, 0.000000, 0.000042) 30 O ( 0.000000, 0.000000, 0.025338) 31 O ( 0.000000, 0.000000, -0.009919) 32 O ( 0.000000, 0.000000, -0.009929) 33 O ( 0.000000, 0.000000, -0.002154) 34 O ( 0.000000, 0.000000, 0.003715) 35 O ( 0.000000, 0.000000, -0.000838) 36 O ( 0.000000, 0.000000, -0.000846) 37 O ( 0.000000, 0.000000, 0.032190) 38 O ( 0.000000, 0.000000, 0.049922) 39 O ( 0.000000, 0.000000, 0.000912) 40 O ( 0.000000, 0.000000, 0.000987) 41 O ( 0.000000, 0.000000, 0.235645) 42 O ( 0.000000, 0.000000, 0.027567) 43 O ( 0.000000, 0.000000, 0.027454) 44 O ( 0.000000, 0.000000, 0.142762) 45 O ( 0.000000, 0.000000, 0.141948) 46 O ( 0.000000, 0.000000, 0.136344) 47 Ru ( 0.000000, 0.000000, -0.169697) 48 Ru ( 0.000000, 0.000000, 0.600991) 49 Ru ( 0.000000, 0.000000, -0.069448) 50 Ru ( 0.000000, 0.000000, 0.006926) 51 Ru ( 0.000000, 0.000000, 0.036053) 52 Ru ( 0.000000, 0.000000, -0.069127) 53 Ru ( 0.000000, 0.000000, 0.002069) 54 Ru ( 0.000000, 0.000000, -0.761698) 55 Ru ( 0.000000, 0.000000, -0.169112) 56 Ru ( 0.000000, 0.000000, 0.566409) 57 Ru ( 0.000000, 0.000000, -0.072675) 58 Ru ( 0.000000, 0.000000, 0.016037) 59 Ru ( 0.000000, 0.000000, 0.112821) 60 Ru ( 0.000000, 0.000000, 0.004499) 61 Ru ( 0.000000, 0.000000, 0.225680) 62 Ru ( 0.000000, 0.000000, -0.128550) 63 Ru ( 0.000000, 0.000000, 0.560158) 64 Ru ( 0.000000, 0.000000, -0.053834) 65 Ru ( 0.000000, 0.000000, 0.045150) 66 Ru ( 0.000000, 0.000000, -0.086252) 67 Ru ( 0.000000, 0.000000, -0.042714) 68 O ( 0.000000, 0.000000, -0.023670) 69 O ( 0.000000, 0.000000, 0.005893) 70 Ni ( 0.000000, 0.000000, 0.653384) 71 Ni ( 0.000000, 0.000000, 0.389233) 72 Ni ( 0.000000, 0.000000, 0.693710) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.283184 Potential: -540.101634 External: +0.000000 XC: -384.035313 Entropy (-ST): -1.673643 Local: +23.745351 -------------------------- Free energy: -513.782055 Extrapolated: -512.945233 Dipole-layer corrected work functions: 5.650834, 6.625099 eV Spin contamination: 2.447464 electrons Fermi level: -6.13797 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.28302 0.27003 -6.14064 0.16890 0 338 -6.25758 0.25594 -6.11741 0.14960 0 339 -6.21801 0.23003 -6.07665 0.11711 0 340 -6.16219 0.18676 -6.05773 0.10317 1 337 -6.28705 0.27207 -6.14024 0.16856 1 338 -6.26025 0.25752 -6.08259 0.12166 1 339 -6.18360 0.20405 -6.02133 0.07917 1 340 -6.15251 0.17876 -6.00484 0.06965 Gap: 0.023 eV Transition (v -> c): (s=1, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00021 0.01838 -0.36892 1 O 0.00027 -0.01008 0.42635 2 O -0.47677 -0.00244 -0.67398 3 O 0.47675 -0.00234 -0.67375 4 O -0.00156 0.03510 0.01880 5 O -0.00057 0.07178 0.60735 6 O 0.01209 0.00097 -0.08150 7 O -0.01230 0.00071 -0.08240 8 O -0.00129 -0.03740 -0.01128 9 O -0.00205 0.00129 -0.03086 10 O 0.00257 0.00838 0.01865 11 O -0.00244 0.00806 0.01927 12 O 0.02278 0.03376 0.03242 13 O -0.00716 -0.00512 0.03127 14 O 0.00025 -0.00691 -0.37017 15 O 0.00031 0.03414 0.34924 16 O -0.47276 -0.00215 -0.67010 17 O 0.47272 -0.00229 -0.67012 18 O -0.00165 -0.02523 0.04534 19 O -0.00003 -0.12485 0.54046 20 O -0.05684 -0.00850 -0.03099 21 O 0.05654 -0.00759 -0.03114 22 O -0.00134 0.00040 -0.01004 23 O -0.00208 0.00603 -0.05075 24 O -0.00038 -0.01209 0.00424 25 O -0.00022 -0.01045 0.00298 26 O 0.00229 -0.01084 0.00204 27 O 0.02025 0.00174 0.01949 28 O -0.00707 0.00197 0.02095 29 O 0.00018 -0.01114 -0.34926 30 O 0.00017 -0.00552 0.40664 31 O -0.47073 0.00497 -0.67136 32 O 0.47069 0.00501 -0.67149 33 O -0.00071 -0.01793 0.04285 34 O -0.00009 0.05484 0.49207 35 O -0.00474 -0.00207 -0.07890 36 O 0.00462 -0.00255 -0.07888 37 O -0.01055 -0.01296 -0.02963 38 O -0.00189 -0.01059 0.03544 39 O -0.00164 -0.00014 0.00782 40 O -0.00102 0.00038 0.00783 41 O 0.00235 -0.01126 0.02154 42 O 0.00239 -0.01763 0.00943 43 O -0.00837 -0.02195 0.00681 44 O 0.00013 0.00568 1.51170 45 O 0.00007 -0.00796 1.49724 46 O 0.00001 0.00737 1.52072 47 Ru 0.00005 0.00547 1.65864 48 Ru -0.00028 0.01488 -2.46069 49 Ru -0.00086 -0.01777 0.06780 50 Ru 0.00032 -0.00193 -0.22068 51 Ru -0.00071 -0.00465 0.00239 52 Ru -0.00170 0.01159 0.00339 53 Ru 0.00087 -0.01306 -0.01810 54 Ru -0.00130 0.00012 0.00006 55 Ru 0.00004 0.00022 1.66592 56 Ru -0.00010 -0.01106 -2.42617 57 Ru -0.00082 -0.10203 0.21120 58 Ru -0.00084 0.01433 -0.30634 59 Ru 0.00014 -0.00460 -0.01555 60 Ru -0.00235 -0.01363 0.00463 61 Ru -0.00713 -0.00009 -0.01154 62 Ru -0.00007 -0.00683 1.65420 63 Ru -0.00011 -0.01456 -2.45292 64 Ru 0.00051 0.08078 0.14017 65 Ru -0.00074 -0.01804 -0.27017 66 Ru -0.00385 -0.00552 0.00688 67 Ru -0.00079 0.00569 -0.01074 68 O -0.00536 0.02312 0.00232 69 O -0.00013 0.00220 0.02350 70 Ni -0.00195 -0.02490 0.02302 71 Ni -0.00371 0.00684 0.02076 72 Ni -0.00116 0.00128 -0.02521 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197371 -0.011212 20.150818 ( 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 -0.001462 0.008858 23.387055 ( 0.0000, 0.0000, 0.0000) 9 O 3.196712 0.002941 22.757717 ( 0.0000, 0.0000, 0.0000) 10 O 1.239111 1.545245 21.434315 ( 0.0000, 0.0000, 0.0000) 11 O 5.154572 1.545052 21.432775 ( 0.0000, 0.0000, 0.0000) 12 O -0.017244 0.117363 25.880169 ( 0.0000, 0.0000, 0.0000) 13 O 4.416350 1.582460 24.704800 ( 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 3.197067 3.090025 20.151484 ( 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 -0.001186 3.111423 23.395083 ( 0.0000, 0.0000, 0.0000) 23 O 3.196186 3.104645 22.624562 ( 0.0000, 0.0000, 0.0000) 24 O 1.242757 4.653415 21.396394 ( 0.0000, 0.0000, 0.0000) 25 O 5.150333 4.652786 21.394693 ( 0.0000, 0.0000, 0.0000) 26 O -0.002844 3.039885 25.903382 ( 0.0000, 0.0000, 0.0000) 27 O 4.392682 4.644650 24.767760 ( 0.0000, 0.0000, 0.0000) 28 O 1.994431 4.645170 24.766683 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197381 6.241425 20.161057 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008863 6.204618 23.313466 ( 0.0000, 0.0000, 0.0000) 38 O 3.194000 6.219109 22.570678 ( 0.0000, 0.0000, 0.0000) 39 O 1.243632 7.783433 21.423307 ( 0.0000, 0.0000, 0.0000) 40 O 5.150339 7.783971 21.422436 ( 0.0000, 0.0000, 0.0000) 41 O -0.005063 6.224862 25.734530 ( 0.0000, 0.0000, 0.0000) 42 O 4.393450 7.714016 24.680925 ( 0.0000, 0.0000, 0.0000) 43 O 1.991907 7.714927 24.682187 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000588 -0.005095 21.474312 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196933 1.501526 21.436235 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193490 -0.124764 24.916669 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004165 1.584465 24.836988 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001040 3.106331 21.455855 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196697 4.675518 21.377272 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193500 3.144235 24.475515 ( 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 -0.000834 6.213421 21.459154 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197181 7.800915 21.449706 ( 0.0000, 0.0000, 0.0000) 68 O 3.194293 0.044353 26.591608 ( 0.0000, 0.0000, 0.0000) 69 O 1.971147 1.578620 24.705833 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004519 7.743962 24.608495 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.003965 4.707189 24.619383 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193317 6.173987 24.552134 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:35:32 -3.89 +inf -512.952848 3 1 +3.1133 iter: 2 19:36:34 -3.53 -3.12 -513.891076 3 1 +2.9492 iter: 3 19:37:36 -3.31 -2.13 -512.926595 3 1 +3.1932 iter: 4 19:38:39 -4.04 -3.13 -512.951135 2 1 +3.2948 iter: 5 19:39:41 -4.34 -3.16 -512.957454 2 1 +3.3471 iter: 6 19:40:43 -4.61 -3.16 -512.957687 3 1 +3.4063 iter: 7 19:41:45 -4.86 -3.22 -512.950126 3 1 +3.4089 iter: 8 19:42:48 -4.70 -3.27 -512.954944 3 1 +3.3714 iter: 9 19:43:50 -4.12 -2.82 -513.028015 3 1 +3.4372 iter: 10 19:44:53 -4.24 -2.72 -513.041303 2 1 +3.4580 iter: 11 19:45:55 -3.86 -2.66 -513.056470 3 1 +3.1970 iter: 12 19:46:58 -4.06 -2.56 -512.939120 3 1 +3.2320 iter: 13 19:48:00 -4.17 -3.16 -512.938169 2 1 +3.1710 iter: 14 19:49:02 -3.98 -3.60 -512.970040 3 1 +3.0508 iter: 15 19:50:04 -3.83 -2.87 -512.955365 3 1 +3.0259 iter: 16 19:51:07 -4.34 -3.26 -512.961325 2 1 +3.0018 iter: 17 19:52:09 -4.39 -3.09 -512.963701 3 1 +3.0029 iter: 18 19:53:12 -4.72 -3.04 -512.978776 3 1 +2.9584 iter: 19 19:54:14 -4.70 -2.96 -512.962300 3 1 +2.9598 iter: 20 19:55:17 -5.25 -3.15 -512.967720 2 1 +2.9582 iter: 21 19:56:19 -5.42 -3.01 -512.958625 2 1 +2.9646 iter: 22 19:57:21 -4.52 -3.22 -512.999572 3 1 +2.8470 iter: 23 19:58:24 -3.63 -2.76 -512.956953 3 1 +3.1090 iter: 24 19:59:26 -3.73 -3.07 -512.964429 3 1 +3.2015 iter: 25 20:00:28 -3.73 -3.12 -512.945333 3 1 +3.2180 iter: 26 20:01:31 -4.28 -3.58 -512.945979 2 1 +3.2161 iter: 27 20:02:33 -4.43 -3.58 -512.943519 3 1 +3.2034 iter: 28 20:03:35 -4.75 -3.59 -512.945996 3 1 +3.1307 iter: 29 20:04:37 -4.70 -3.76 -512.948090 3 1 +3.0893 iter: 30 20:05:39 -4.73 -3.79 -512.949459 2 1 +3.0561 iter: 31 20:06:41 -4.89 -3.67 -512.950741 2 1 +3.0307 iter: 32 20:07:43 -5.17 -3.59 -512.956976 2 1 +3.0002 iter: 33 20:08:45 -4.95 -3.42 -512.956730 2 1 +2.9822 iter: 34 20:09:48 -5.29 -3.39 -512.959190 2 1 +2.9657 iter: 35 20:10:50 -5.36 -3.38 -512.960548 2 1 +2.9565 iter: 36 20:11:53 -5.50 -3.36 -512.958167 2 1 +2.9501 iter: 37 20:12:55 -4.34 -3.36 -512.987745 3 1 +2.9491 iter: 38 20:13:58 -3.70 -3.17 -512.941082 3 1 +2.9913 iter: 39 20:15:00 -4.19 -3.60 -512.943060 3 1 +3.0409 iter: 40 20:16:02 -4.49 -3.97 -512.947401 3 1 +3.0818 iter: 41 20:17:04 -4.66 -3.51 -512.946351 2 1 +3.1344 iter: 42 20:18:07 -4.54 -3.54 -512.945180 3 1 +3.1391 iter: 43 20:19:09 -4.91 -4.34 -512.945351 2 1 +3.1283 iter: 44 20:20:11 -5.60 -4.62 -512.945592 2 1 +3.1206 iter: 45 20:21:13 -6.11 -4.54 -512.945635 2 1 +3.1162 iter: 46 20:22:16 -6.40 -4.57 -512.945621 2 1 +3.1170 iter: 47 20:23:18 -6.68 -4.70 -512.945633 2 1 +3.1194 iter: 48 20:24:20 -7.11 -4.54 -512.945414 2 1 +3.1208 iter: 49 20:25:22 -7.11 -4.56 -512.945605 2 1 +3.1210 iter: 50 20:26:25 -6.44 -4.79 -512.945753 2 1 +3.1142 iter: 51 20:27:27 -6.45 -4.42 -512.945932 2 1 +3.1068 iter: 52 20:28:30 -6.44 -4.31 -512.946229 2 1 +3.0971 iter: 53 20:29:32 -6.17 -4.14 -512.946215 2 1 +3.0924 iter: 54 20:30:34 -6.50 -4.17 -512.946257 2 1 +3.0859 iter: 55 20:31:36 -6.31 -4.03 -512.946484 2 1 +3.0822 iter: 56 20:32:39 -6.40 -4.06 -512.946480 2 1 +3.0794 iter: 57 20:33:41 -6.96 -4.04 -512.946649 2 1 +3.0779 iter: 58 20:34:43 -6.64 -3.96 -512.947098 2 1 +3.0681 iter: 59 20:35:45 -5.81 -3.88 -512.946349 2 1 +3.0742 iter: 60 20:36:48 -5.77 -4.05 -512.947132 2 1 +3.0610 iter: 61 20:37:50 -5.74 -3.57 -512.946611 2 1 +3.0631 iter: 62 20:38:52 -5.30 -3.95 -512.945546 2 1 +3.0793 iter: 63 20:39:55 -5.02 -3.97 -512.945649 3 1 +3.1256 iter: 64 20:40:57 -5.09 -3.83 -512.946306 3 1 +3.1474 iter: 65 20:41:59 -4.87 -3.87 -512.945934 2 1 +3.1575 iter: 66 20:43:02 -5.09 -4.00 -512.945068 2 1 +3.1602 iter: 67 20:44:04 -5.47 -3.97 -512.945310 2 1 +3.1587 iter: 68 20:45:06 -5.37 -4.26 -512.945599 2 1 +3.1353 iter: 69 20:46:08 -5.53 -4.18 -512.945934 2 1 +3.1175 iter: 70 20:47:10 -5.45 -4.23 -512.945935 2 1 +3.1084 iter: 71 20:48:12 -5.69 -4.31 -512.946015 2 1 +3.1033 iter: 72 20:49:14 -6.04 -4.29 -512.945963 2 1 +3.0999 iter: 73 20:50:16 -5.55 -4.28 -512.945526 3 1 +3.1200 iter: 74 20:51:18 -5.53 -4.06 -512.945655 2 1 +3.1255 iter: 75 20:52:21 -5.60 -4.47 -512.945537 2 1 +3.1250 iter: 76 20:53:23 -6.15 -5.20 -512.945563 2 1 +3.1210 iter: 77 20:54:25 -6.99 -4.76 -512.945669 2 1 +3.1187 iter: 78 20:55:28 -6.86 -4.83 -512.945593 2 1 +3.1199 iter: 79 20:56:30 -7.29 -5.35 -512.945573 2 1 +3.1225 iter: 80 20:57:32 -7.26 -5.17 -512.945555 2 1 +3.1234 iter: 81 20:58:34 -7.18 -5.28 -512.945588 2 1 +3.1222 iter: 82 20:59:36 -7.95 -5.16 -512.945620 2 1 +3.1211 Converged after 82 iterations. Dipole moment: (-56.397422, -51.474185, -0.320684) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.121419) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001514) 1 O ( 0.000000, 0.000000, 0.024986) 2 O ( 0.000000, 0.000000, -0.011282) 3 O ( 0.000000, 0.000000, -0.011286) 4 O ( 0.000000, 0.000000, -0.007108) 5 O ( 0.000000, 0.000000, -0.002507) 6 O ( 0.000000, 0.000000, -0.000251) 7 O ( 0.000000, 0.000000, -0.000251) 8 O ( 0.000000, 0.000000, 0.014071) 9 O ( 0.000000, 0.000000, -0.000326) 10 O ( 0.000000, 0.000000, 0.002343) 11 O ( 0.000000, 0.000000, 0.002213) 12 O ( 0.000000, 0.000000, -0.182105) 13 O ( 0.000000, 0.000000, 0.006428) 14 O ( 0.000000, 0.000000, 0.000317) 15 O ( 0.000000, 0.000000, 0.025297) 16 O ( 0.000000, 0.000000, -0.009800) 17 O ( 0.000000, 0.000000, -0.009805) 18 O ( 0.000000, 0.000000, -0.001533) 19 O ( 0.000000, 0.000000, -0.004128) 20 O ( 0.000000, 0.000000, -0.000804) 21 O ( 0.000000, 0.000000, -0.000820) 22 O ( 0.000000, 0.000000, 0.021015) 23 O ( 0.000000, 0.000000, -0.001291) 24 O ( 0.000000, 0.000000, 0.000302) 25 O ( 0.000000, 0.000000, 0.000475) 26 O ( 0.000000, 0.000000, -0.126051) 27 O ( 0.000000, 0.000000, 0.032419) 28 O ( 0.000000, 0.000000, 0.032379) 29 O ( 0.000000, 0.000000, 0.000183) 30 O ( 0.000000, 0.000000, 0.025344) 31 O ( 0.000000, 0.000000, -0.009607) 32 O ( 0.000000, 0.000000, -0.009616) 33 O ( 0.000000, 0.000000, -0.002221) 34 O ( 0.000000, 0.000000, 0.003643) 35 O ( 0.000000, 0.000000, -0.000847) 36 O ( 0.000000, 0.000000, -0.000856) 37 O ( 0.000000, 0.000000, 0.032465) 38 O ( 0.000000, 0.000000, 0.050306) 39 O ( 0.000000, 0.000000, 0.000930) 40 O ( 0.000000, 0.000000, 0.001013) 41 O ( 0.000000, 0.000000, 0.239004) 42 O ( 0.000000, 0.000000, 0.027636) 43 O ( 0.000000, 0.000000, 0.027570) 44 O ( 0.000000, 0.000000, 0.142502) 45 O ( 0.000000, 0.000000, 0.141736) 46 O ( 0.000000, 0.000000, 0.136229) 47 Ru ( 0.000000, 0.000000, -0.164639) 48 Ru ( 0.000000, 0.000000, 0.598746) 49 Ru ( 0.000000, 0.000000, -0.068925) 50 Ru ( 0.000000, 0.000000, 0.005752) 51 Ru ( 0.000000, 0.000000, 0.036570) 52 Ru ( 0.000000, 0.000000, -0.069183) 53 Ru ( 0.000000, 0.000000, 0.001820) 54 Ru ( 0.000000, 0.000000, -0.761450) 55 Ru ( 0.000000, 0.000000, -0.165249) 56 Ru ( 0.000000, 0.000000, 0.565093) 57 Ru ( 0.000000, 0.000000, -0.072531) 58 Ru ( 0.000000, 0.000000, 0.015203) 59 Ru ( 0.000000, 0.000000, 0.114253) 60 Ru ( 0.000000, 0.000000, 0.004903) 61 Ru ( 0.000000, 0.000000, 0.223615) 62 Ru ( 0.000000, 0.000000, -0.124394) 63 Ru ( 0.000000, 0.000000, 0.558263) 64 Ru ( 0.000000, 0.000000, -0.053679) 65 Ru ( 0.000000, 0.000000, 0.044563) 66 Ru ( 0.000000, 0.000000, -0.086540) 67 Ru ( 0.000000, 0.000000, -0.042828) 68 O ( 0.000000, 0.000000, -0.023827) 69 O ( 0.000000, 0.000000, 0.006035) 70 Ni ( 0.000000, 0.000000, 0.658113) 71 Ni ( 0.000000, 0.000000, 0.390637) 72 Ni ( 0.000000, 0.000000, 0.694947) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.346714 Potential: -540.156817 External: +0.000000 XC: -384.041459 Entropy (-ST): -1.674480 Local: +23.743181 -------------------------- Free energy: -513.782860 Extrapolated: -512.945620 Dipole-layer corrected work functions: 5.651093, 6.624021 eV Spin contamination: 2.432909 electrons Fermi level: -6.13756 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.28194 0.26968 -6.14040 0.16903 0 338 -6.25779 0.25632 -6.11670 0.14935 0 339 -6.21765 0.23006 -6.07551 0.11656 0 340 -6.16177 0.18675 -6.05763 0.10339 1 337 -6.28652 0.27201 -6.13927 0.16809 1 338 -6.25964 0.25741 -6.08151 0.12114 1 339 -6.18357 0.20435 -6.02095 0.07919 1 340 -6.15294 0.17946 -6.00446 0.06967 Gap: 0.023 eV Transition (v -> c): (s=1, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00020 0.01872 -0.36948 1 O 0.00031 -0.01059 0.42646 2 O -0.47714 -0.00243 -0.67417 3 O 0.47712 -0.00234 -0.67392 4 O -0.00052 0.02034 0.00449 5 O -0.00065 0.07331 0.60977 6 O 0.01143 0.00195 -0.08090 7 O -0.01169 0.00167 -0.08198 8 O -0.00133 -0.02961 0.00632 9 O -0.00032 0.00301 0.00058 10 O -0.00981 -0.00016 0.01077 11 O 0.00776 -0.00037 0.01111 12 O 0.02283 0.03240 0.02813 13 O -0.00555 -0.00711 0.01438 14 O 0.00024 -0.00710 -0.37068 15 O 0.00033 0.03402 0.35037 16 O -0.47322 -0.00210 -0.67032 17 O 0.47318 -0.00224 -0.67034 18 O -0.00077 -0.01705 0.00198 19 O -0.00006 -0.12678 0.53780 20 O -0.05830 -0.00926 -0.02790 21 O 0.05799 -0.00830 -0.02811 22 O -0.00107 -0.00076 -0.00692 23 O -0.00159 0.00180 0.02234 24 O -0.00052 -0.00879 -0.00064 25 O -0.00295 -0.00952 -0.00189 26 O 0.00130 -0.00274 0.00436 27 O -0.00431 -0.00469 0.01100 28 O 0.00205 -0.00156 0.01378 29 O 0.00020 -0.01133 -0.34912 30 O 0.00018 -0.00560 0.40702 31 O -0.47114 0.00492 -0.67156 32 O 0.47111 0.00497 -0.67168 33 O -0.00060 -0.00940 0.00261 34 O -0.00031 0.05501 0.49442 35 O -0.00685 -0.00252 -0.07507 36 O 0.00667 -0.00303 -0.07519 37 O -0.01121 -0.01586 0.00538 38 O -0.00465 -0.00343 0.01093 39 O 0.00207 -0.00214 0.00007 40 O -0.00521 -0.00067 -0.00061 41 O 0.00376 -0.00947 0.02032 42 O -0.00089 -0.00211 0.00941 43 O -0.00018 -0.00535 0.00675 44 O 0.00013 0.00573 1.51117 45 O 0.00007 -0.00760 1.49667 46 O 0.00002 0.00690 1.51965 47 Ru 0.00005 0.00547 1.65927 48 Ru -0.00030 0.01456 -2.45997 49 Ru -0.00100 -0.01370 0.07175 50 Ru 0.00034 -0.00377 -0.22251 51 Ru -0.00037 -0.00011 0.00626 52 Ru -0.00045 0.00120 0.00553 53 Ru -0.00374 -0.01669 -0.04764 54 Ru -0.00163 0.00160 0.00283 55 Ru 0.00004 0.00006 1.66646 56 Ru -0.00011 -0.01095 -2.42528 57 Ru -0.00087 -0.10422 0.22307 58 Ru -0.00086 0.01697 -0.30847 59 Ru -0.00041 0.00090 0.00601 60 Ru -0.00015 0.01824 0.02448 61 Ru 0.00299 0.00671 -0.03190 62 Ru -0.00007 -0.00667 1.65452 63 Ru -0.00014 -0.01400 -2.45257 64 Ru 0.00047 0.07974 0.15420 65 Ru -0.00067 -0.01882 -0.27146 66 Ru -0.00044 -0.00723 -0.01407 67 Ru -0.00192 -0.02135 0.01411 68 O -0.00691 0.02138 0.02968 69 O 0.00222 0.00078 0.00833 70 Ni -0.00152 -0.01632 0.01186 71 Ni -0.00074 -0.00937 0.00430 72 Ni 0.00138 -0.01351 -0.00984 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197333 -0.010202 20.151287 ( 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 -0.001510 0.007640 23.386926 ( 0.0000, 0.0000, 0.0000) 9 O 3.196666 0.003015 22.757135 ( 0.0000, 0.0000, 0.0000) 10 O 1.239015 1.545414 21.434863 ( 0.0000, 0.0000, 0.0000) 11 O 5.154642 1.545212 21.433339 ( 0.0000, 0.0000, 0.0000) 12 O -0.016432 0.118580 25.881180 ( 0.0000, 0.0000, 0.0000) 13 O 4.416141 1.582267 24.705616 ( 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 3.197024 3.089249 20.152465 ( 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 -0.001229 3.111432 23.394788 ( 0.0000, 0.0000, 0.0000) 23 O 3.196118 3.104789 22.623787 ( 0.0000, 0.0000, 0.0000) 24 O 1.242746 4.653038 21.396468 ( 0.0000, 0.0000, 0.0000) 25 O 5.150282 4.652431 21.394722 ( 0.0000, 0.0000, 0.0000) 26 O -0.002779 3.039589 25.903431 ( 0.0000, 0.0000, 0.0000) 27 O 4.393018 4.644603 24.768299 ( 0.0000, 0.0000, 0.0000) 28 O 1.994337 4.645173 24.767290 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197358 6.240917 20.161996 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.009244 6.204107 23.312907 ( 0.0000, 0.0000, 0.0000) 38 O 3.193895 6.218835 22.571611 ( 0.0000, 0.0000, 0.0000) 39 O 1.243628 7.783395 21.423462 ( 0.0000, 0.0000, 0.0000) 40 O 5.150241 7.783965 21.422581 ( 0.0000, 0.0000, 0.0000) 41 O -0.004954 6.224482 25.735209 ( 0.0000, 0.0000, 0.0000) 42 O 4.393482 7.713596 24.681238 ( 0.0000, 0.0000, 0.0000) 43 O 1.991736 7.714369 24.682403 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000610 -0.005180 21.474458 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196894 1.501784 21.436364 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193449 -0.125188 24.916224 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004218 1.584473 24.837100 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001045 3.106242 21.455632 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196648 4.675521 21.377697 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193403 3.144299 24.474901 ( 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 -0.000917 6.213219 21.459109 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197136 7.800689 21.449660 ( 0.0000, 0.0000, 0.0000) 68 O 3.194072 0.045089 26.591485 ( 0.0000, 0.0000, 0.0000) 69 O 1.971164 1.578702 24.706400 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004581 7.743280 24.609115 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004051 4.707119 24.619866 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193312 6.173821 24.551505 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:02:02 -4.22 +inf -512.971450 3 1 +3.2066 iter: 2 21:03:04 -3.28 -2.99 -514.772390 3 1 +2.9128 iter: 3 21:04:07 -3.07 -1.94 -513.029977 3 1 +2.8879 iter: 4 21:05:09 -3.74 -2.60 -512.946312 3 1 +2.9948 iter: 5 21:06:11 -4.41 -3.49 -512.946401 3 1 +3.0283 iter: 6 21:07:13 -4.78 -3.58 -512.946549 3 1 +3.0750 iter: 7 21:08:16 -5.11 -3.88 -512.945929 3 1 +3.0963 iter: 8 21:09:18 -5.27 -4.01 -512.945346 2 1 +3.1168 iter: 9 21:10:21 -5.51 -3.85 -512.949097 2 1 +3.1365 iter: 10 21:11:23 -5.42 -3.50 -512.946042 2 1 +3.1546 iter: 11 21:12:25 -5.66 -3.99 -512.946536 2 1 +3.1709 iter: 12 21:13:28 -5.63 -3.88 -512.945573 2 1 +3.1734 iter: 13 21:14:30 -5.78 -3.84 -512.945277 2 1 +3.1778 iter: 14 21:15:33 -6.36 -3.74 -512.945502 2 1 +3.1806 iter: 15 21:16:35 -6.47 -3.77 -512.946769 2 1 +3.1898 iter: 16 21:17:37 -5.50 -3.78 -512.959753 3 1 +3.2155 iter: 17 21:18:39 -4.74 -3.13 -513.015611 2 1 +3.2451 iter: 18 21:19:42 -4.31 -2.72 -512.940961 3 1 +3.2434 iter: 19 21:20:44 -4.75 -3.45 -512.954653 2 1 +3.2685 iter: 20 21:21:46 -5.05 -3.20 -512.943395 2 1 +3.2736 iter: 21 21:22:48 -4.96 -3.49 -512.939559 2 1 +3.2417 iter: 22 21:23:51 -4.69 -3.62 -512.941987 3 1 +3.1593 iter: 23 21:24:53 -4.57 -3.72 -512.947579 3 1 +3.1304 iter: 24 21:25:55 -4.61 -3.61 -512.948383 3 1 +3.0751 iter: 25 21:26:58 -4.53 -3.69 -512.947712 3 1 +3.0620 iter: 26 21:28:00 -4.67 -3.79 -512.947245 2 1 +3.0574 iter: 27 21:29:03 -4.56 -3.82 -512.945420 3 1 +3.1113 iter: 28 21:30:05 -4.82 -3.54 -512.950633 3 1 +3.1604 iter: 29 21:31:07 -4.59 -3.49 -512.946259 2 1 +3.1776 iter: 30 21:32:10 -4.90 -3.89 -512.945576 2 1 +3.1791 iter: 31 21:33:13 -5.23 -3.96 -512.945403 2 1 +3.1771 iter: 32 21:34:15 -5.51 -4.02 -512.944739 2 1 +3.1601 iter: 33 21:35:18 -5.37 -4.20 -512.945225 2 1 +3.1300 iter: 34 21:36:20 -5.32 -4.18 -512.945752 2 1 +3.1123 iter: 35 21:37:22 -5.32 -4.14 -512.946209 2 1 +3.1003 iter: 36 21:38:25 -5.48 -4.09 -512.945973 2 1 +3.0984 iter: 37 21:39:28 -6.17 -4.18 -512.946453 2 1 +3.0910 iter: 38 21:40:31 -6.21 -4.05 -512.946601 2 1 +3.0841 iter: 39 21:41:33 -5.73 -4.00 -512.946013 2 1 +3.0938 iter: 40 21:42:35 -6.15 -4.24 -512.945738 2 1 +3.1020 iter: 41 21:43:37 -6.20 -4.35 -512.945769 2 1 +3.1129 iter: 42 21:44:40 -6.14 -4.76 -512.945740 2 1 +3.1191 iter: 43 21:45:42 -6.11 -4.74 -512.945722 2 1 +3.1199 iter: 44 21:46:44 -6.37 -4.77 -512.945767 2 1 +3.1183 iter: 45 21:47:47 -7.21 -4.66 -512.945655 2 1 +3.1178 iter: 46 21:48:49 -7.70 -4.59 -512.945793 2 1 +3.1185 Converged after 46 iterations. Dipole moment: (-56.418264, -51.519405, -0.321461) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.117658) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001557) 1 O ( 0.000000, 0.000000, 0.024912) 2 O ( 0.000000, 0.000000, -0.011133) 3 O ( 0.000000, 0.000000, -0.011136) 4 O ( 0.000000, 0.000000, -0.007047) 5 O ( 0.000000, 0.000000, -0.002503) 6 O ( 0.000000, 0.000000, -0.000254) 7 O ( 0.000000, 0.000000, -0.000255) 8 O ( 0.000000, 0.000000, 0.014123) 9 O ( 0.000000, 0.000000, -0.000331) 10 O ( 0.000000, 0.000000, 0.002322) 11 O ( 0.000000, 0.000000, 0.002197) 12 O ( 0.000000, 0.000000, -0.181594) 13 O ( 0.000000, 0.000000, 0.006346) 14 O ( 0.000000, 0.000000, 0.000345) 15 O ( 0.000000, 0.000000, 0.025217) 16 O ( 0.000000, 0.000000, -0.009666) 17 O ( 0.000000, 0.000000, -0.009672) 18 O ( 0.000000, 0.000000, -0.001499) 19 O ( 0.000000, 0.000000, -0.004112) 20 O ( 0.000000, 0.000000, -0.000801) 21 O ( 0.000000, 0.000000, -0.000818) 22 O ( 0.000000, 0.000000, 0.020974) 23 O ( 0.000000, 0.000000, -0.001255) 24 O ( 0.000000, 0.000000, 0.000320) 25 O ( 0.000000, 0.000000, 0.000494) 26 O ( 0.000000, 0.000000, -0.125682) 27 O ( 0.000000, 0.000000, 0.032248) 28 O ( 0.000000, 0.000000, 0.032185) 29 O ( 0.000000, 0.000000, 0.000230) 30 O ( 0.000000, 0.000000, 0.025266) 31 O ( 0.000000, 0.000000, -0.009460) 32 O ( 0.000000, 0.000000, -0.009469) 33 O ( 0.000000, 0.000000, -0.002228) 34 O ( 0.000000, 0.000000, 0.003634) 35 O ( 0.000000, 0.000000, -0.000846) 36 O ( 0.000000, 0.000000, -0.000857) 37 O ( 0.000000, 0.000000, 0.032564) 38 O ( 0.000000, 0.000000, 0.050476) 39 O ( 0.000000, 0.000000, 0.000940) 40 O ( 0.000000, 0.000000, 0.001026) 41 O ( 0.000000, 0.000000, 0.236292) 42 O ( 0.000000, 0.000000, 0.027648) 43 O ( 0.000000, 0.000000, 0.027594) 44 O ( 0.000000, 0.000000, 0.141912) 45 O ( 0.000000, 0.000000, 0.141137) 46 O ( 0.000000, 0.000000, 0.135695) 47 Ru ( 0.000000, 0.000000, -0.162846) 48 Ru ( 0.000000, 0.000000, 0.597366) 49 Ru ( 0.000000, 0.000000, -0.068774) 50 Ru ( 0.000000, 0.000000, 0.005535) 51 Ru ( 0.000000, 0.000000, 0.037051) 52 Ru ( 0.000000, 0.000000, -0.068998) 53 Ru ( 0.000000, 0.000000, 0.001748) 54 Ru ( 0.000000, 0.000000, -0.759327) 55 Ru ( 0.000000, 0.000000, -0.163843) 56 Ru ( 0.000000, 0.000000, 0.563952) 57 Ru ( 0.000000, 0.000000, -0.072376) 58 Ru ( 0.000000, 0.000000, 0.015110) 59 Ru ( 0.000000, 0.000000, 0.114474) 60 Ru ( 0.000000, 0.000000, 0.005103) 61 Ru ( 0.000000, 0.000000, 0.222048) 62 Ru ( 0.000000, 0.000000, -0.122980) 63 Ru ( 0.000000, 0.000000, 0.557124) 64 Ru ( 0.000000, 0.000000, -0.053634) 65 Ru ( 0.000000, 0.000000, 0.044457) 66 Ru ( 0.000000, 0.000000, -0.086485) 67 Ru ( 0.000000, 0.000000, -0.042414) 68 O ( 0.000000, 0.000000, -0.023895) 69 O ( 0.000000, 0.000000, 0.005981) 70 Ni ( 0.000000, 0.000000, 0.657738) 71 Ni ( 0.000000, 0.000000, 0.388835) 72 Ni ( 0.000000, 0.000000, 0.695352) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.369510 Potential: -540.186233 External: +0.000000 XC: -384.035496 Entropy (-ST): -1.674672 Local: +23.743763 -------------------------- Free energy: -513.783129 Extrapolated: -512.945793 Dipole-layer corrected work functions: 5.651118, 6.626402 eV Spin contamination: 2.423243 electrons Fermi level: -6.13876 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.28275 0.26948 -6.14163 0.16906 0 338 -6.25860 0.25608 -6.11766 0.14915 0 339 -6.21870 0.22995 -6.07650 0.11640 0 340 -6.16287 0.18666 -6.05954 0.10390 1 337 -6.28762 0.27196 -6.14044 0.16807 1 338 -6.26036 0.25712 -6.08254 0.12101 1 339 -6.18478 0.20436 -6.02237 0.07932 1 340 -6.15483 0.18003 -6.00584 0.06976 Gap: 0.023 eV Transition (v -> c): (s=1, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00019 0.01881 -0.36924 1 O 0.00032 -0.01082 0.42769 2 O -0.47723 -0.00240 -0.67397 3 O 0.47721 -0.00231 -0.67371 4 O -0.00031 0.01873 0.00602 5 O -0.00070 0.07397 0.61040 6 O 0.01132 0.00230 -0.08068 7 O -0.01160 0.00201 -0.08188 8 O -0.00186 -0.03391 0.01060 9 O -0.00014 0.00314 0.01318 10 O -0.01428 -0.00078 0.01296 11 O 0.01199 -0.00122 0.01309 12 O 0.02763 0.04567 0.03438 13 O -0.00323 -0.00772 0.00711 14 O 0.00022 -0.00703 -0.37054 15 O 0.00035 0.03385 0.35267 16 O -0.47331 -0.00210 -0.67013 17 O 0.47326 -0.00225 -0.67015 18 O -0.00060 -0.02218 -0.00113 19 O -0.00019 -0.12805 0.53816 20 O -0.05885 -0.00965 -0.02552 21 O 0.05853 -0.00866 -0.02579 22 O -0.00133 -0.00231 -0.00631 23 O -0.00163 0.00228 0.03267 24 O 0.00022 -0.00885 -0.00176 25 O -0.00438 -0.00976 -0.00322 26 O 0.00075 0.00142 0.00069 27 O -0.00574 -0.00824 0.00859 28 O 0.00376 -0.00452 0.01151 29 O 0.00021 -0.01150 -0.34856 30 O 0.00019 -0.00560 0.40940 31 O -0.47122 0.00490 -0.67136 32 O 0.47118 0.00495 -0.67148 33 O -0.00075 -0.00732 -0.00016 34 O -0.00050 0.05466 0.49499 35 O -0.00779 -0.00263 -0.07190 36 O 0.00759 -0.00317 -0.07208 37 O -0.01378 -0.02237 0.01261 38 O -0.00570 -0.00461 0.02105 39 O 0.00316 -0.00270 -0.00210 40 O -0.00679 -0.00094 -0.00329 41 O 0.00492 -0.00858 0.01652 42 O 0.00072 -0.00093 0.01037 43 O -0.00112 -0.00522 0.00652 44 O 0.00014 0.00579 1.50863 45 O 0.00007 -0.00747 1.49425 46 O 0.00002 0.00669 1.51687 47 Ru 0.00005 0.00555 1.65895 48 Ru -0.00032 0.01448 -2.45832 49 Ru -0.00106 -0.01087 0.07526 50 Ru 0.00035 -0.00468 -0.22224 51 Ru -0.00060 -0.00222 0.00851 52 Ru -0.00001 -0.00301 0.00370 53 Ru -0.00439 -0.01014 -0.02310 54 Ru -0.00088 0.00287 0.00984 55 Ru 0.00004 -0.00000 1.66611 56 Ru -0.00013 -0.01088 -2.42383 57 Ru -0.00094 -0.10568 0.22878 58 Ru -0.00089 0.01730 -0.30889 59 Ru -0.00075 0.00283 0.01392 60 Ru 0.00038 0.01430 0.02059 61 Ru 0.00518 0.00278 -0.01528 62 Ru -0.00006 -0.00668 1.65407 63 Ru -0.00015 -0.01382 -2.45143 64 Ru 0.00048 0.07866 0.15921 65 Ru -0.00069 -0.01833 -0.27126 66 Ru 0.00075 -0.00512 -0.01371 67 Ru -0.00190 -0.01730 0.01947 68 O -0.00966 0.02339 0.01377 69 O 0.00164 0.00459 -0.00016 70 Ni -0.00086 -0.01539 0.00660 71 Ni 0.00039 -0.01216 -0.00118 72 Ni 0.00164 -0.01709 0.00123 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O ORu O Ru O 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 3.196544 0.010897 20.161329 ( 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 -0.002594 -0.018799 23.384977 ( 0.0000, 0.0000, 0.0000) 9 O 3.195732 0.004624 22.746906 ( 0.0000, 0.0000, 0.0000) 10 O 1.236200 1.548840 21.446757 ( 0.0000, 0.0000, 0.0000) 11 O 5.156856 1.548391 21.445557 ( 0.0000, 0.0000, 0.0000) 12 O 0.001553 0.146345 25.903666 ( 0.0000, 0.0000, 0.0000) 13 O 4.412023 1.578049 24.721760 ( 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 3.196142 3.072079 20.172398 ( 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 -0.002181 3.111380 23.388622 ( 0.0000, 0.0000, 0.0000) 23 O 3.194668 3.107889 22.609635 ( 0.0000, 0.0000, 0.0000) 24 O 1.242614 4.645042 21.397837 ( 0.0000, 0.0000, 0.0000) 25 O 5.148951 4.644873 21.395110 ( 0.0000, 0.0000, 0.0000) 26 O -0.001474 3.034024 25.904031 ( 0.0000, 0.0000, 0.0000) 27 O 4.399722 4.643046 24.779346 ( 0.0000, 0.0000, 0.0000) 28 O 1.992667 4.644776 24.779817 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196844 6.230501 20.181115 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.017736 6.192258 23.302481 ( 0.0000, 0.0000, 0.0000) 38 O 3.191481 6.212914 22.592648 ( 0.0000, 0.0000, 0.0000) 39 O 1.243746 7.782485 21.426369 ( 0.0000, 0.0000, 0.0000) 40 O 5.147875 7.783802 21.425174 ( 0.0000, 0.0000, 0.0000) 41 O -0.002461 6.216564 25.749154 ( 0.0000, 0.0000, 0.0000) 42 O 4.394374 7.705018 24.688053 ( 0.0000, 0.0000, 0.0000) 43 O 1.988026 7.702726 24.686985 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001097 -0.007275 21.477932 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196124 1.506522 21.438887 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192450 -0.133369 24.909372 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005244 1.584857 24.840478 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001209 3.104702 21.452270 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195709 4.675298 21.386401 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191761 3.145181 24.463997 ( 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 -0.002465 6.209199 21.457966 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196178 7.796257 21.449780 ( 0.0000, 0.0000, 0.0000) 68 O 3.188965 0.061096 26.587496 ( 0.0000, 0.0000, 0.0000) 69 O 1.971473 1.580959 24.717071 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.005789 7.728915 24.621432 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.005682 4.705136 24.629153 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193277 6.169611 24.539902 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:51:14 -1.77 +inf -513.013926 3 1 +3.2144 iter: 2 21:52:16 -2.59 -2.62 -513.407793 3 1 +3.1949 iter: 3 21:53:19 -2.94 -2.28 -513.095926 3 1 +3.1953 iter: 4 21:54:21 -3.32 -2.38 -513.086417 3 1 +3.2163 iter: 5 21:55:24 -3.76 -2.48 -512.944650 3 1 +3.3483 iter: 6 21:56:26 -4.07 -2.77 -512.903235 3 1 +3.2233 iter: 7 21:57:28 -4.24 -2.98 -512.908384 3 1 +3.1421 iter: 8 21:58:31 -4.16 -3.01 -512.912049 3 1 +3.0955 iter: 9 21:59:33 -4.25 -3.08 -512.918983 2 1 +3.0491 iter: 10 22:00:35 -4.44 -2.90 -512.919544 3 1 +3.0648 iter: 11 22:01:38 -4.43 -2.97 -512.930144 3 1 +3.1343 iter: 12 22:02:40 -4.38 -2.82 -512.920202 3 1 +3.0731 iter: 13 22:03:42 -4.74 -2.88 -512.907132 3 1 +3.1201 iter: 14 22:04:44 -4.83 -3.25 -512.906684 3 1 +3.1392 iter: 15 22:05:47 -4.66 -3.27 -512.905949 3 1 +3.1258 iter: 16 22:06:49 -4.99 -3.33 -512.913450 3 1 +3.1179 iter: 17 22:07:51 -4.99 -2.98 -512.906327 3 1 +3.0795 iter: 18 22:08:54 -5.44 -3.23 -512.906478 3 1 +3.0789 iter: 19 22:09:56 -5.63 -3.29 -512.906459 3 1 +3.0905 iter: 20 22:10:58 -5.56 -3.35 -512.905308 2 1 +3.1059 iter: 21 22:12:00 -5.36 -3.42 -512.904131 2 1 +3.1286 iter: 22 22:13:03 -5.37 -3.41 -512.908933 3 1 +3.1489 iter: 23 22:14:05 -5.16 -3.25 -512.906593 2 1 +3.1834 iter: 24 22:15:07 -5.20 -3.36 -512.908695 2 1 +3.2240 iter: 25 22:16:10 -4.96 -3.31 -512.906881 2 1 +3.2384 iter: 26 22:17:12 -4.98 -3.36 -512.905346 3 1 +3.2371 iter: 27 22:18:14 -4.93 -3.47 -512.901109 3 1 +3.2019 iter: 28 22:19:16 -5.20 -3.57 -512.907946 3 1 +3.1925 iter: 29 22:20:19 -5.34 -3.37 -512.903417 2 1 +3.1854 iter: 30 22:21:22 -5.29 -3.72 -512.904396 3 1 +3.1427 iter: 31 22:22:24 -5.34 -3.68 -512.904461 3 1 +3.1322 iter: 32 22:23:26 -5.63 -3.82 -512.904704 2 1 +3.1116 iter: 33 22:24:29 -5.63 -3.75 -512.904798 2 1 +3.1018 iter: 34 22:25:31 -5.58 -3.83 -512.905602 2 1 +3.0788 iter: 35 22:26:33 -5.47 -3.59 -512.906233 2 1 +3.0695 iter: 36 22:27:36 -5.46 -3.47 -512.906011 2 1 +3.0574 iter: 37 22:28:38 -5.37 -3.54 -512.913514 3 1 +3.0148 iter: 38 22:29:41 -4.99 -3.18 -512.924411 2 1 +2.9742 iter: 39 22:30:43 -4.61 -3.04 -512.907445 3 1 +2.9910 iter: 40 22:31:45 -4.97 -3.33 -512.910849 2 1 +2.9917 iter: 41 22:32:48 -4.13 -3.44 -512.904321 3 1 +3.1170 iter: 42 22:33:50 -4.27 -3.61 -512.914217 3 1 +3.2198 iter: 43 22:34:52 -4.04 -3.43 -512.910939 3 1 +3.2681 iter: 44 22:35:55 -4.26 -3.48 -512.913652 2 1 +3.3105 iter: 45 22:36:57 -4.53 -3.40 -512.915644 2 1 +3.3502 iter: 46 22:38:00 -4.72 -3.34 -512.944345 2 1 +3.4265 iter: 47 22:39:02 -4.41 -3.13 -512.945085 3 1 +3.4765 iter: 48 22:40:04 -4.11 -3.11 -512.920805 3 1 +3.4889 iter: 49 22:41:06 -4.57 -3.18 -512.917172 2 1 +3.4844 iter: 50 22:42:08 -5.13 -3.20 -512.926073 3 1 +3.4571 iter: 51 22:43:11 -3.16 -3.06 -512.905917 3 1 +3.1779 iter: 52 22:44:13 -3.44 -2.99 -512.955062 3 1 +2.9994 iter: 53 22:45:15 -3.37 -3.06 -512.945297 3 1 +2.9416 iter: 54 22:46:18 -3.54 -3.18 -512.911947 3 1 +2.9602 iter: 55 22:47:20 -3.57 -3.42 -512.898705 3 1 +3.0619 iter: 56 22:48:23 -4.10 -3.63 -512.906558 3 1 +3.1477 iter: 57 22:49:25 -4.28 -3.60 -512.908261 2 1 +3.2068 iter: 58 22:50:28 -4.30 -3.63 -512.908137 2 1 +3.2417 iter: 59 22:51:30 -4.68 -3.60 -512.910395 2 1 +3.2789 iter: 60 22:52:33 -4.85 -3.49 -512.908009 2 1 +3.2962 iter: 61 22:53:35 -5.10 -3.51 -512.909855 2 1 +3.3191 iter: 62 22:54:37 -5.17 -3.45 -512.909163 2 1 +3.3347 iter: 63 22:55:39 -5.25 -3.44 -512.909690 2 1 +3.3459 iter: 64 22:56:41 -4.73 -3.41 -512.935248 3 1 +3.4181 iter: 65 22:57:44 -4.31 -3.18 -512.907790 3 1 +3.4230 iter: 66 22:58:46 -4.41 -3.33 -512.900356 2 1 +3.3940 iter: 67 22:59:48 -5.16 -3.44 -512.907014 3 1 +3.3896 iter: 68 23:00:50 -4.43 -3.39 -512.890755 3 1 +3.3024 iter: 69 23:01:52 -4.31 -3.71 -512.899796 3 1 +3.2402 iter: 70 23:02:54 -4.60 -3.94 -512.902556 2 1 +3.1648 iter: 71 23:03:57 -4.38 -3.85 -512.904418 3 1 +3.1556 iter: 72 23:04:59 -4.63 -4.04 -512.903971 2 1 +3.1528 iter: 73 23:06:01 -5.28 -4.58 -512.903738 2 1 +3.1500 iter: 74 23:07:03 -5.93 -4.31 -512.904050 2 1 +3.1444 iter: 75 23:08:06 -5.74 -4.47 -512.904028 2 1 +3.1484 iter: 76 23:09:08 -6.50 -4.55 -512.904136 2 1 +3.1526 iter: 77 23:10:11 -6.13 -4.61 -512.904179 2 1 +3.1441 iter: 78 23:11:13 -6.24 -4.42 -512.904078 2 1 +3.1387 iter: 79 23:12:15 -6.09 -4.47 -512.904191 2 1 +3.1450 iter: 80 23:13:18 -6.13 -4.82 -512.904281 2 1 +3.1558 iter: 81 23:14:21 -6.34 -4.44 -512.904189 2 1 +3.1657 iter: 82 23:15:23 -6.18 -4.27 -512.904186 2 1 +3.1692 iter: 83 23:16:26 -6.54 -4.33 -512.904420 2 1 +3.1782 iter: 84 23:17:28 -6.33 -4.14 -512.904463 2 1 +3.1878 iter: 85 23:18:31 -6.16 -4.05 -512.904608 2 1 +3.1980 iter: 86 23:19:33 -6.17 -3.97 -512.904958 1 1 +3.2106 iter: 87 23:20:36 -6.01 -3.87 -512.904980 2 1 +3.2215 iter: 88 23:21:38 -5.92 -3.83 -512.904987 2 1 +3.2317 iter: 89 23:22:41 -5.91 -3.79 -512.904343 2 1 +3.2331 iter: 90 23:23:43 -6.60 -3.83 -512.904462 2 1 +3.2354 iter: 91 23:24:45 -5.99 -3.81 -512.906782 2 1 +3.2545 iter: 92 23:25:48 -5.38 -3.65 -512.903334 2 1 +3.2505 iter: 93 23:26:50 -5.57 -3.78 -512.905943 2 1 +3.2572 iter: 94 23:27:52 -5.04 -3.66 -512.900911 2 1 +3.2285 iter: 95 23:28:54 -5.28 -3.97 -512.901974 2 1 +3.1901 iter: 96 23:29:56 -5.08 -4.35 -512.903235 2 1 +3.1676 iter: 97 23:30:58 -4.92 -4.42 -512.904007 2 1 +3.1721 iter: 98 23:32:01 -5.61 -4.35 -512.904188 2 1 +3.1793 iter: 99 23:33:03 -6.24 -4.20 -512.904164 2 1 +3.1858 iter: 100 23:34:05 -6.33 -4.14 -512.904729 2 1 +3.1972 iter: 101 23:35:07 -5.97 -3.98 -512.904155 2 1 +3.1983 iter: 102 23:36:09 -6.17 -4.06 -512.903778 2 1 +3.1934 iter: 103 23:37:12 -7.11 -4.17 -512.903876 2 1 +3.1908 iter: 104 23:38:14 -5.71 -4.18 -512.903635 2 1 +3.1651 iter: 105 23:39:16 -5.67 -4.19 -512.903897 2 1 +3.1443 iter: 106 23:40:19 -5.46 -4.15 -512.904314 2 1 +3.1308 iter: 107 23:41:21 -5.35 -4.16 -512.904220 2 1 +3.1327 iter: 108 23:42:23 -5.90 -4.48 -512.904136 2 1 +3.1364 iter: 109 23:43:26 -6.67 -4.64 -512.904103 2 1 +3.1388 iter: 110 23:44:28 -6.27 -4.66 -512.904254 2 1 +3.1496 iter: 111 23:45:30 -6.25 -4.59 -512.904127 2 1 +3.1571 iter: 112 23:46:33 -6.25 -4.56 -512.904126 2 1 +3.1618 iter: 113 23:47:35 -6.53 -4.51 -512.904240 2 1 +3.1682 iter: 114 23:48:37 -6.47 -4.35 -512.904150 2 1 +3.1725 iter: 115 23:49:39 -6.74 -4.31 -512.904345 2 1 +3.1805 iter: 116 23:50:41 -6.41 -4.15 -512.904398 2 1 +3.1885 iter: 117 23:51:43 -6.33 -4.07 -512.904285 2 1 +3.1949 iter: 118 23:52:45 -6.34 -4.04 -512.904403 2 1 +3.2007 iter: 119 23:53:48 -6.42 -3.99 -512.904431 2 1 +3.2065 iter: 120 23:54:50 -6.57 -3.95 -512.905095 2 1 +3.2185 iter: 121 23:55:53 -6.08 -3.83 -512.904523 2 1 +3.2236 iter: 122 23:56:55 -6.35 -3.86 -512.904698 1 1 +3.2288 iter: 123 23:57:57 -6.30 -3.83 -512.904096 2 1 +3.2293 iter: 124 23:59:00 -6.39 -3.87 -512.903655 2 1 +3.2244 iter: 125 00:00:02 -5.76 -3.93 -512.902663 2 1 +3.2019 iter: 126 00:01:04 -5.72 -4.31 -512.903196 2 1 +3.1783 iter: 127 00:02:07 -5.49 -4.83 -512.903756 2 1 +3.1599 iter: 128 00:03:09 -5.53 -4.44 -512.903832 2 1 +3.1452 iter: 129 00:04:11 -5.48 -4.14 -512.904217 2 1 +3.1386 iter: 130 00:05:14 -5.74 -4.37 -512.904220 2 1 +3.1377 iter: 131 00:06:16 -6.51 -4.52 -512.904230 2 1 +3.1345 iter: 132 00:07:18 -6.71 -4.37 -512.904240 2 1 +3.1302 iter: 133 00:08:21 -6.21 -4.29 -512.904143 2 1 +3.1354 iter: 134 00:09:23 -6.43 -4.55 -512.904082 2 1 +3.1427 iter: 135 00:10:25 -6.49 -4.84 -512.904182 2 1 +3.1510 iter: 136 00:11:28 -6.31 -4.73 -512.904091 2 1 +3.1542 iter: 137 00:12:30 -6.37 -4.84 -512.904089 2 1 +3.1565 iter: 138 00:13:32 -6.52 -4.80 -512.904104 2 1 +3.1540 iter: 139 00:14:34 -6.78 -4.63 -512.904056 2 1 +3.1574 iter: 140 00:15:37 -6.13 -4.73 -512.903963 2 1 +3.1493 iter: 141 00:16:39 -6.16 -4.49 -512.904075 2 1 +3.1470 iter: 142 00:17:41 -6.40 -4.91 -512.904086 2 1 +3.1481 iter: 143 00:18:44 -6.88 -5.32 -512.904099 2 1 +3.1512 iter: 144 00:19:46 -7.41 -5.13 -512.904065 2 1 +3.1540 Converged after 144 iterations. Dipole moment: (-56.843669, -52.074898, -0.327848) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.149309) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001778) 1 O ( 0.000000, 0.000000, 0.024832) 2 O ( 0.000000, 0.000000, -0.010973) 3 O ( 0.000000, 0.000000, -0.010965) 4 O ( 0.000000, 0.000000, -0.005834) 5 O ( 0.000000, 0.000000, -0.002528) 6 O ( 0.000000, 0.000000, -0.000497) 7 O ( 0.000000, 0.000000, -0.000512) 8 O ( 0.000000, 0.000000, 0.015327) 9 O ( 0.000000, 0.000000, 0.000178) 10 O ( 0.000000, 0.000000, 0.002187) 11 O ( 0.000000, 0.000000, 0.002194) 12 O ( 0.000000, 0.000000, -0.186210) 13 O ( 0.000000, 0.000000, 0.006130) 14 O ( 0.000000, 0.000000, 0.000296) 15 O ( 0.000000, 0.000000, 0.024916) 16 O ( 0.000000, 0.000000, -0.009597) 17 O ( 0.000000, 0.000000, -0.009609) 18 O ( 0.000000, 0.000000, -0.000915) 19 O ( 0.000000, 0.000000, -0.004442) 20 O ( 0.000000, 0.000000, -0.000991) 21 O ( 0.000000, 0.000000, -0.001047) 22 O ( 0.000000, 0.000000, 0.022499) 23 O ( 0.000000, 0.000000, -0.001087) 24 O ( 0.000000, 0.000000, 0.000116) 25 O ( 0.000000, 0.000000, 0.000352) 26 O ( 0.000000, 0.000000, -0.125864) 27 O ( 0.000000, 0.000000, 0.028195) 28 O ( 0.000000, 0.000000, 0.027499) 29 O ( 0.000000, 0.000000, 0.000387) 30 O ( 0.000000, 0.000000, 0.025081) 31 O ( 0.000000, 0.000000, -0.009329) 32 O ( 0.000000, 0.000000, -0.009346) 33 O ( 0.000000, 0.000000, -0.002134) 34 O ( 0.000000, 0.000000, 0.004049) 35 O ( 0.000000, 0.000000, -0.001188) 36 O ( 0.000000, 0.000000, -0.001237) 37 O ( 0.000000, 0.000000, 0.033180) 38 O ( 0.000000, 0.000000, 0.056580) 39 O ( 0.000000, 0.000000, 0.000885) 40 O ( 0.000000, 0.000000, 0.001136) 41 O ( 0.000000, 0.000000, 0.247443) 42 O ( 0.000000, 0.000000, 0.029164) 43 O ( 0.000000, 0.000000, 0.029460) 44 O ( 0.000000, 0.000000, 0.140890) 45 O ( 0.000000, 0.000000, 0.139289) 46 O ( 0.000000, 0.000000, 0.135826) 47 Ru ( 0.000000, 0.000000, -0.159539) 48 Ru ( 0.000000, 0.000000, 0.586241) 49 Ru ( 0.000000, 0.000000, -0.073260) 50 Ru ( 0.000000, 0.000000, 0.006961) 51 Ru ( 0.000000, 0.000000, 0.032329) 52 Ru ( 0.000000, 0.000000, -0.061474) 53 Ru ( 0.000000, 0.000000, 0.000915) 54 Ru ( 0.000000, 0.000000, -0.760137) 55 Ru ( 0.000000, 0.000000, -0.161049) 56 Ru ( 0.000000, 0.000000, 0.557566) 57 Ru ( 0.000000, 0.000000, -0.074335) 58 Ru ( 0.000000, 0.000000, 0.015736) 59 Ru ( 0.000000, 0.000000, 0.108962) 60 Ru ( 0.000000, 0.000000, 0.010643) 61 Ru ( 0.000000, 0.000000, 0.195643) 62 Ru ( 0.000000, 0.000000, -0.121470) 63 Ru ( 0.000000, 0.000000, 0.557704) 64 Ru ( 0.000000, 0.000000, -0.057322) 65 Ru ( 0.000000, 0.000000, 0.046397) 66 Ru ( 0.000000, 0.000000, -0.097493) 67 Ru ( 0.000000, 0.000000, -0.017970) 68 O ( 0.000000, 0.000000, -0.026033) 69 O ( 0.000000, 0.000000, 0.006538) 70 Ni ( 0.000000, 0.000000, 0.696601) 71 Ni ( 0.000000, 0.000000, 0.378058) 72 Ni ( 0.000000, 0.000000, 0.716280) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +389.163950 Potential: -540.869467 External: +0.000000 XC: -384.091142 Entropy (-ST): -1.681647 Local: +23.733417 -------------------------- Free energy: -513.744889 Extrapolated: -512.904065 Dipole-layer corrected work functions: 5.651281, 6.645945 eV Spin contamination: 2.425235 electrons Fermi level: -6.14861 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.28763 0.26687 -6.15668 0.17339 0 338 -6.26779 0.25569 -6.12582 0.14776 0 339 -6.22556 0.22780 -6.08589 0.11604 0 340 -6.17234 0.18635 -6.06372 0.09988 1 337 -6.29356 0.26997 -6.15073 0.16843 1 338 -6.26486 0.25392 -6.09083 0.11981 1 339 -6.20144 0.20969 -6.03207 0.07923 1 340 -6.16540 0.18062 -6.01737 0.07069 Gap: 0.025 eV Transition (v -> c): (s=1, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00029 0.01992 -0.37260 1 O 0.00067 -0.01580 0.43470 2 O -0.47653 -0.00243 -0.67405 3 O 0.47655 -0.00241 -0.67354 4 O 0.00417 -0.32088 -0.17511 5 O -0.00112 0.09219 0.64216 6 O 0.00836 0.00950 -0.08752 7 O -0.00908 0.00897 -0.09079 8 O -0.00174 0.14330 0.18515 9 O 0.00478 -0.01414 0.24734 10 O -0.02200 -0.07547 -0.04995 11 O 0.02648 -0.07019 -0.04479 12 O -0.01458 -0.14957 -0.00681 13 O 0.07628 0.07382 -0.19087 14 O 0.00023 -0.00695 -0.37485 15 O 0.00091 0.03147 0.36438 16 O -0.47374 -0.00154 -0.67071 17 O 0.47367 -0.00178 -0.67073 18 O -0.00017 0.25910 -0.41709 19 O -0.00186 -0.15165 0.51877 20 O -0.07113 -0.01966 0.00105 21 O 0.07055 -0.01803 0.00026 22 O -0.00472 -0.02112 0.10290 23 O 0.00605 -0.03893 0.39400 24 O 0.03075 0.09828 -0.04693 25 O -0.04512 0.06774 -0.04113 26 O -0.01706 0.14815 0.03611 27 O -0.14524 -0.04620 -0.08793 28 O 0.06173 -0.03931 -0.09848 29 O 0.00057 -0.01231 -0.34633 30 O 0.00050 -0.00630 0.42717 31 O -0.47245 0.00467 -0.67161 32 O 0.47235 0.00478 -0.67168 33 O -0.00205 0.12651 -0.38111 34 O -0.00224 0.05191 0.51011 35 O -0.02886 -0.00320 -0.03236 36 O 0.02829 -0.00439 -0.03328 37 O 0.02284 0.00084 0.25709 38 O 0.05194 0.07641 -0.33531 39 O 0.01921 -0.03260 -0.06073 40 O -0.01885 -0.02319 -0.06912 41 O 0.00561 0.00184 0.02224 42 O 0.01423 0.08231 0.03317 43 O 0.03232 0.10297 0.02318 44 O 0.00022 0.00485 1.50791 45 O 0.00017 -0.00485 1.49609 46 O 0.00011 0.00502 1.51376 47 Ru 0.00003 0.00575 1.66021 48 Ru -0.00059 0.01253 -2.43963 49 Ru -0.00235 0.04508 0.14859 50 Ru 0.00077 -0.01866 -0.22348 51 Ru -0.00710 -0.04147 0.02889 52 Ru 0.00586 -0.05368 0.02227 53 Ru -0.02720 0.08114 0.21325 54 Ru 0.01536 0.01825 0.04122 55 Ru 0.00001 -0.00045 1.66762 56 Ru -0.00048 -0.00956 -2.40986 57 Ru -0.00263 -0.13768 0.35147 58 Ru -0.00193 0.02371 -0.32936 59 Ru -0.00813 0.02542 0.10947 60 Ru 0.00710 -0.04358 -0.00702 61 Ru 0.04406 -0.06263 0.20372 62 Ru -0.00001 -0.00638 1.65447 63 Ru -0.00040 -0.00920 -2.44618 64 Ru 0.00011 0.05802 0.26717 65 Ru -0.00183 -0.00944 -0.28301 66 Ru 0.01419 -0.00441 -0.05702 67 Ru -0.00396 -0.00826 0.09592 68 O -0.00533 -0.08458 -0.15094 69 O -0.00696 0.02788 -0.19178 70 Ni 0.01078 -0.03757 -0.03615 71 Ni 0.03560 -0.04919 -0.08124 72 Ni 0.01079 -0.08329 0.24599 System changes: positions Initializing position-dependent things. Density initialized from wave functions ONi O O O Ni Ni O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197256 -0.008297 20.152099 ( 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 -0.001635 0.004866 23.387066 ( 0.0000, 0.0000, 0.0000) 9 O 3.196580 0.003196 22.756505 ( 0.0000, 0.0000, 0.0000) 10 O 1.238569 1.545644 21.436090 ( 0.0000, 0.0000, 0.0000) 11 O 5.155006 1.545421 21.434608 ( 0.0000, 0.0000, 0.0000) 12 O -0.014403 0.121534 25.883707 ( 0.0000, 0.0000, 0.0000) 13 O 4.415769 1.581854 24.707104 ( 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 3.196930 3.087675 20.153876 ( 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 -0.001341 3.111391 23.394230 ( 0.0000, 0.0000, 0.0000) 23 O 3.195964 3.105061 22.623259 ( 0.0000, 0.0000, 0.0000) 24 O 1.242764 4.652270 21.396529 ( 0.0000, 0.0000, 0.0000) 25 O 5.150055 4.651657 21.394679 ( 0.0000, 0.0000, 0.0000) 26 O -0.002658 3.039199 25.903577 ( 0.0000, 0.0000, 0.0000) 27 O 4.393406 4.644323 24.769391 ( 0.0000, 0.0000, 0.0000) 28 O 1.994291 4.645057 24.768549 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197298 6.239948 20.163383 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010189 6.202741 23.312316 ( 0.0000, 0.0000, 0.0000) 38 O 3.193658 6.218313 22.573384 ( 0.0000, 0.0000, 0.0000) 39 O 1.243695 7.783236 21.423660 ( 0.0000, 0.0000, 0.0000) 40 O 5.149915 7.783911 21.422727 ( 0.0000, 0.0000, 0.0000) 41 O -0.004653 6.223596 25.736833 ( 0.0000, 0.0000, 0.0000) 42 O 4.393571 7.712850 24.682057 ( 0.0000, 0.0000, 0.0000) 43 O 1.991421 7.713309 24.682958 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000671 -0.005429 21.474918 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196823 1.502178 21.436703 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193265 -0.126081 24.915303 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004321 1.584553 24.837537 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001077 3.106142 21.455550 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196567 4.675717 21.378861 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193350 3.144394 24.473688 ( 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 -0.001050 6.212734 21.458728 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197012 7.799943 21.449998 ( 0.0000, 0.0000, 0.0000) 68 O 3.193475 0.046808 26.591210 ( 0.0000, 0.0000, 0.0000) 69 O 1.971214 1.578971 24.707278 ( 0.0000, 0.0000, 0.0000) 70 Ni -0.004703 7.741655 24.610395 ( 0.0000, 0.0000, 2.8000) 71 Ni -0.004171 4.706712 24.620698 ( 0.0000, 0.0000, 2.8000) 72 Ni 3.193342 6.173119 24.550584 ( 0.0000, 0.0000, 2.8000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:22:10 -1.86 +inf -513.047321 3 1 +3.0087 iter: 2 00:23:12 -2.69 -2.70 -513.455847 3 1 +3.0435 iter: 3 00:24:14 -2.89 -2.25 -513.647999 3 1 +2.9315 iter: 4 00:25:17 -3.23 -2.15 -512.971649 2 1 +2.9126 iter: 5 00:26:18 -3.98 -2.86 -512.974203 3 1 +2.9561 iter: 6 00:27:21 -4.37 -2.83 -512.977488 3 1 +2.9263 iter: 7 00:28:23 -4.29 -2.82 -512.950836 3 1 +3.0296 iter: 8 00:29:25 -4.34 -3.13 -512.964951 2 1 +3.1014 iter: 9 00:30:28 -4.40 -2.98 -512.951774 2 1 +3.1553 iter: 10 00:31:30 -4.58 -3.18 -512.959375 3 1 +3.1871 iter: 11 00:32:32 -4.86 -3.04 -512.959267 2 1 +3.2183 iter: 12 00:33:34 -4.76 -3.03 -512.950856 3 1 +3.1835 iter: 13 00:34:37 -4.82 -3.03 -512.951372 3 1 +3.2378 iter: 14 00:35:39 -4.68 -3.20 -512.948992 3 1 +3.2203 iter: 15 00:36:41 -4.53 -3.22 -512.948458 3 1 +3.2528 iter: 16 00:37:43 -4.35 -3.38 -512.955672 3 1 +3.2335 iter: 17 00:38:45 -4.25 -3.06 -512.955394 2 1 +3.1635 iter: 18 00:39:48 -4.19 -2.94 -512.958442 3 1 +3.1069 iter: 19 00:40:50 -3.91 -3.10 -512.945162 3 1 +3.1143 iter: 20 00:41:52 -4.59 -3.38 -512.945715 2 1 +3.1348 iter: 21 00:42:54 -5.15 -3.59 -512.945343 3 1 +3.1394 iter: 22 00:43:57 -5.55 -3.55 -512.945051 2 1 +3.1423 iter: 23 00:44:59 -5.86 -3.60 -512.945009 2 1 +3.1419 iter: 24 00:46:01 -5.55 -3.67 -512.947963 2 1 +3.1697 iter: 25 00:47:03 -5.31 -3.61 -512.948121 2 1 +3.1994 iter: 26 00:48:05 -5.06 -3.51 -512.946176 2 1 +3.2194 iter: 27 00:49:07 -4.90 -3.40 -512.944991 3 1 +3.2019 iter: 28 00:50:09 -5.15 -3.28 -512.944751 2 1 +3.1986 iter: 29 00:51:11 -5.43 -3.49 -512.944793 2 1 +3.1874 iter: 30 00:52:13 -5.68 -3.60 -512.946286 2 1 +3.1808 iter: 31 00:53:16 -5.92 -3.76 -512.946360 2 1 +3.1727 iter: 32 00:54:18 -6.24 -3.69 -512.946094 2 1 +3.1659 iter: 33 00:55:21 -5.72 -3.73 -512.944183 2 1 +3.1349 iter: 34 00:56:23 -5.41 -3.57 -512.945702 3 1 +3.1225 iter: 35 00:57:25 -5.37 -4.03 -512.946310 2 1 +3.1095 iter: 36 00:58:28 -5.76 -3.83 -512.945895 2 1 +3.1036 iter: 37 00:59:30 -5.90 -4.00 -512.946251 2 1 +3.0927 iter: 38 01:00:32 -5.82 -3.83 -512.946759 2 1 +3.0771 iter: 39 01:01:34 -5.74 -3.88 -512.947797 2 1 +3.0525 iter: 40 01:02:36 -5.48 -3.58 -512.948179 2 1 +3.0386 iter: 41 01:03:39 -5.31 -3.48 -512.946720 2 1 +3.0419 iter: 42 01:04:47 -5.14 -3.68 -512.947471 3 1 +3.0374 iter: 43 01:05:48 -5.37 -3.27 -512.947030 3 1 +3.0498 iter: 44 01:06:50 -4.99 -3.63 -512.945330 3 1 +3.0874 iter: 45 01:07:52 -5.07 -3.89 -512.945886 2 1 +3.1151 iter: 46 01:08:55 -4.97 -3.91 -512.945539 2 1 +3.1299 iter: 47 01:09:57 -4.95 -3.99 -512.945877 3 1 +3.1193 iter: 48 01:10:59 -5.58 -3.95 -512.945802 2 1 +3.1215 iter: 49 01:12:01 -5.77 -4.19 -512.945260 2 1 +3.1042 iter: 50 01:13:04 -5.76 -3.82 -512.945677 2 1 +3.1013 iter: 51 01:14:06 -6.12 -4.18 -512.946094 2 1 +3.0915 iter: 52 01:15:09 -6.22 -4.04 -512.946337 2 1 +3.0824 iter: 53 01:16:11 -6.05 -3.98 -512.946273 2 1 +3.0758 iter: 54 01:17:13 -6.15 -3.97 -512.946240 2 1 +3.0746 iter: 55 01:18:16 -6.15 -3.96 -512.947452 2 1 +3.0830 iter: 56 01:19:18 -5.89 -3.66 -512.946186 2 1 +3.0750 iter: 57 01:20:21 -4.81 -3.91 -512.945775 3 1 +3.1194 iter: 58 01:21:23 -4.95 -3.77 -512.946430 2 1 +3.1476 iter: 59 01:22:26 -4.84 -3.91 -512.945110 3 1 +3.1431 iter: 60 01:23:28 -5.64 -4.32 -512.945261 2 1 +3.1434 iter: 61 01:24:30 -5.96 -4.31 -512.945767 2 1 +3.1410 iter: 62 01:25:33 -5.88 -4.04 -512.945162 2 1 +3.1312 iter: 63 01:26:35 -6.18 -4.59 -512.945252 2 1 +3.1231 iter: 64 01:27:37 -6.17 -4.52 -512.945440 2 1 +3.1169 iter: 65 01:28:39 -6.44 -4.45 -512.945595 2 1 +3.1101 iter: 66 01:29:41 -6.38 -4.32 -512.945756 2 1 +3.1034 iter: 67 01:30:43 -6.37 -4.22 -512.945900 2 1 +3.0969 iter: 68 01:31:46 -6.42 -4.16 -512.946040 2 1 +3.0901 iter: 69 01:32:48 -6.42 -4.08 -512.946369 2 1 +3.0844 iter: 70 01:33:51 -6.53 -4.03 -512.946404 2 1 +3.0771 iter: 71 01:34:53 -6.38 -3.96 -512.946319 2 1 +3.0733 iter: 72 01:35:56 -6.75 -3.99 -512.946383 2 1 +3.0707 iter: 73 01:36:58 -7.10 -3.97 -512.946583 1 1 +3.0675 iter: 74 01:38:00 -6.94 -3.93 -512.946481 2 1 +3.0644 iter: 75 01:39:02 -6.94 -3.90 -512.946583 2 1 +3.0620 iter: 76 01:40:04 -6.95 -3.88 -512.946474 2 1 +3.0618 iter: 77 01:41:06 -5.43 -3.89 -512.946487 3 1 +3.0904 iter: 78 01:42:09 -5.50 -3.85 -512.945589 3 1 +3.1060 iter: 79 01:43:11 -5.37 -3.86 -512.946043 2 1 +3.1384 iter: 80 01:44:13 -5.16 -3.98 -512.945737 2 1 +3.1466 iter: 81 01:45:15 -5.24 -4.12 -512.945142 2 1 +3.1462 iter: 82 01:46:17 -5.52 -4.34 -512.945150 2 1 +3.1386 iter: 83 01:47:19 -6.19 -4.81 -512.945248 2 1 +3.1303 iter: 84 01:48:21 -6.32 -4.87 -512.945361 2 1 +3.1237 iter: 85 01:49:23 -6.36 -4.72 -512.945456 2 1 +3.1187 iter: 86 01:50:25 -6.72 -4.59 -512.945676 2 1 +3.1113 iter: 87 01:51:28 -6.49 -4.36 -512.945798 2 1 +3.1035 iter: 88 01:52:30 -6.32 -4.24 -512.945769 2 1 +3.0986 iter: 89 01:53:32 -6.29 -4.22 -512.945817 2 1 +3.0957 iter: 90 01:54:34 -6.72 -4.20 -512.945891 2 1 +3.0927 iter: 91 01:55:36 -6.71 -4.17 -512.945809 2 1 +3.0925 iter: 92 01:56:39 -6.89 -4.20 -512.946013 2 1 +3.0887 iter: 93 01:57:41 -6.49 -4.12 -512.945846 2 1 +3.0918 iter: 94 01:58:44 -7.07 -4.26 -512.945775 2 1 +3.0942 iter: 95 01:59:46 -7.10 -4.29 -512.945917 2 1 +3.0970 iter: 96 02:00:48 -6.38 -4.26 -512.945624 2 1 +3.1087 iter: 97 02:01:51 -6.22 -5.01 -512.945651 2 1 +3.1186 iter: 98 02:02:53 -6.09 -4.74 -512.945546 2 1 +3.1237 iter: 99 02:03:55 -6.11 -4.82 -512.945534 2 1 +3.1266 iter: 100 02:04:57 -6.59 -4.87 -512.945441 2 1 +3.1280 iter: 101 02:06:00 -6.92 -4.77 -512.945532 2 1 +3.1282 iter: 102 02:07:02 -5.71 -4.68 -512.945511 2 1 +3.1085 iter: 103 02:08:04 -5.50 -3.98 -512.945702 2 1 +3.1055 iter: 104 02:09:07 -5.88 -4.42 -512.945661 2 1 +3.1066 iter: 105 02:10:09 -6.42 -4.52 -512.945644 2 1 +3.1083 iter: 106 02:11:11 -7.27 -4.59 -512.945575 2 1 +3.1092 iter: 107 02:12:13 -6.37 -4.43 -512.945590 2 1 +3.1157 iter: 108 02:13:15 -6.38 -4.91 -512.945618 2 1 +3.1210 iter: 109 02:14:18 -6.67 -5.04 -512.945543 2 1 +3.1249 iter: 110 02:15:20 -6.68 -4.85 -512.945547 2 1 +3.1276 iter: 111 02:16:22 -6.99 -4.79 -512.945529 2 1 +3.1299 iter: 112 02:17:25 -6.99 -4.64 -512.945564 2 1 +3.1365 iter: 113 02:18:27 -6.47 -4.38 -512.945427 2 1 +3.1390 iter: 114 02:19:30 -6.67 -4.48 -512.945398 2 1 +3.1397 iter: 115 02:20:32 -6.61 -4.50 -512.945087 2 1 +3.1359 iter: 116 02:21:34 -6.94 -4.32 -512.945374 2 1 +3.1326 iter: 117 02:22:37 -6.61 -4.92 -512.945550 2 1 +3.1341 iter: 118 02:23:39 -6.78 -4.54 -512.945387 2 1 +3.1335 iter: 119 02:24:41 -7.08 -4.79 -512.945380 2 1 +3.1312 iter: 120 02:25:43 -7.31 -5.10 -512.945395 2 1 +3.1275 iter: 121 02:26:45 -7.19 -5.35 -512.945424 2 1 +3.1241 iter: 122 02:27:47 -7.05 -4.98 -512.945499 2 1 +3.1222 iter: 123 02:28:49 -7.01 -5.10 -512.945510 2 1 +3.1213 iter: 124 02:29:52 -7.32 -5.14 -512.945506 2 1 +3.1210 iter: 125 02:30:54 -7.26 -5.18 -512.945537 2 1 +3.1232 iter: 126 02:31:56 -7.49 -5.21 -512.945522 2 1 +3.1254 Converged after 126 iterations. Dipole moment: (-56.473202, -51.594725, -0.322389) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 3.122919) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001743) 1 O ( 0.000000, 0.000000, 0.024944) 2 O ( 0.000000, 0.000000, -0.010908) 3 O ( 0.000000, 0.000000, -0.010910) 4 O ( 0.000000, 0.000000, -0.006922) 5 O ( 0.000000, 0.000000, -0.002533) 6 O ( 0.000000, 0.000000, -0.000303) 7 O ( 0.000000, 0.000000, -0.000306) 8 O ( 0.000000, 0.000000, 0.014295) 9 O ( 0.000000, 0.000000, 0.000058) 10 O ( 0.000000, 0.000000, 0.002332) 11 O ( 0.000000, 0.000000, 0.002222) 12 O ( 0.000000, 0.000000, -0.183308) 13 O ( 0.000000, 0.000000, 0.005814) 14 O ( 0.000000, 0.000000, 0.000474) 15 O ( 0.000000, 0.000000, 0.025233) 16 O ( 0.000000, 0.000000, -0.009501) 17 O ( 0.000000, 0.000000, -0.009507) 18 O ( 0.000000, 0.000000, -0.001501) 19 O ( 0.000000, 0.000000, -0.004214) 20 O ( 0.000000, 0.000000, -0.000854) 21 O ( 0.000000, 0.000000, -0.000877) 22 O ( 0.000000, 0.000000, 0.021363) 23 O ( 0.000000, 0.000000, -0.001406) 24 O ( 0.000000, 0.000000, 0.000211) 25 O ( 0.000000, 0.000000, 0.000402) 26 O ( 0.000000, 0.000000, -0.125011) 27 O ( 0.000000, 0.000000, 0.030272) 28 O ( 0.000000, 0.000000, 0.030140) 29 O ( 0.000000, 0.000000, 0.000336) 30 O ( 0.000000, 0.000000, 0.025320) 31 O ( 0.000000, 0.000000, -0.009286) 32 O ( 0.000000, 0.000000, -0.009297) 33 O ( 0.000000, 0.000000, -0.002219) 34 O ( 0.000000, 0.000000, 0.003693) 35 O ( 0.000000, 0.000000, -0.000939) 36 O ( 0.000000, 0.000000, -0.000955) 37 O ( 0.000000, 0.000000, 0.032531) 38 O ( 0.000000, 0.000000, 0.051865) 39 O ( 0.000000, 0.000000, 0.000921) 40 O ( 0.000000, 0.000000, 0.001033) 41 O ( 0.000000, 0.000000, 0.237624) 42 O ( 0.000000, 0.000000, 0.028139) 43 O ( 0.000000, 0.000000, 0.028108) 44 O ( 0.000000, 0.000000, 0.142126) 45 O ( 0.000000, 0.000000, 0.141137) 46 O ( 0.000000, 0.000000, 0.136124) 47 Ru ( 0.000000, 0.000000, -0.158790) 48 Ru ( 0.000000, 0.000000, 0.594439) 49 Ru ( 0.000000, 0.000000, -0.071125) 50 Ru ( 0.000000, 0.000000, 0.005701) 51 Ru ( 0.000000, 0.000000, 0.034083) 52 Ru ( 0.000000, 0.000000, -0.064248) 53 Ru ( 0.000000, 0.000000, 0.001344) 54 Ru ( 0.000000, 0.000000, -0.758177) 55 Ru ( 0.000000, 0.000000, -0.159893) 56 Ru ( 0.000000, 0.000000, 0.562898) 57 Ru ( 0.000000, 0.000000, -0.072950) 58 Ru ( 0.000000, 0.000000, 0.015277) 59 Ru ( 0.000000, 0.000000, 0.112807) 60 Ru ( 0.000000, 0.000000, 0.007194) 61 Ru ( 0.000000, 0.000000, 0.200154) 62 Ru ( 0.000000, 0.000000, -0.121140) 63 Ru ( 0.000000, 0.000000, 0.558578) 64 Ru ( 0.000000, 0.000000, -0.055449) 65 Ru ( 0.000000, 0.000000, 0.045320) 66 Ru ( 0.000000, 0.000000, -0.089469) 67 Ru ( 0.000000, 0.000000, -0.035743) 68 O ( 0.000000, 0.000000, -0.024860) 69 O ( 0.000000, 0.000000, 0.005545) 70 Ni ( 0.000000, 0.000000, 0.671061) 71 Ni ( 0.000000, 0.000000, 0.381670) 72 Ni ( 0.000000, 0.000000, 0.703041) Energy contributions relative to reference atoms: (reference = -2812540.840561) Kinetic: +388.347214 Potential: -540.163264 External: +0.000000 XC: -384.032836 Entropy (-ST): -1.675869 Local: +23.741299 -------------------------- Free energy: -513.783457 Extrapolated: -512.945522 Dipole-layer corrected work functions: 5.650888, 6.628990 eV Spin contamination: 2.413422 electrons Fermi level: -6.13994 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.28413 0.26958 -6.14514 0.17100 0 338 -6.25851 0.25532 -6.11881 0.14912 0 339 -6.21917 0.22944 -6.07777 0.11647 0 340 -6.16389 0.18653 -6.05805 0.10200 1 337 -6.28831 0.27171 -6.14157 0.16802 1 338 -6.26025 0.25636 -6.08381 0.12108 1 339 -6.18683 0.20504 -6.02328 0.07915 1 340 -6.15677 0.18066 -6.00754 0.07005 Gap: 0.023 eV Transition (v -> c): (s=1, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=1, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00012 0.01884 -0.36989 1 O 0.00035 -0.01143 0.42760 2 O -0.47698 -0.00244 -0.67406 3 O 0.47697 -0.00236 -0.67377 4 O 0.00075 -0.01930 -0.00088 5 O -0.00071 0.07567 0.61432 6 O 0.01124 0.00277 -0.08217 7 O -0.01157 0.00244 -0.08357 8 O -0.00052 -0.00130 0.02676 9 O 0.00096 -0.00150 0.03745 10 O -0.01498 -0.00974 0.00612 11 O 0.01251 -0.00998 0.00524 12 O 0.02600 0.02418 0.02254 13 O 0.00812 0.00083 -0.01907 14 O 0.00024 -0.00695 -0.37119 15 O 0.00042 0.03373 0.35206 16 O -0.47323 -0.00197 -0.67026 17 O 0.47319 -0.00213 -0.67028 18 O 0.00070 0.00450 -0.03481 19 O -0.00037 -0.13023 0.53616 20 O -0.05971 -0.01076 -0.02445 21 O 0.05936 -0.00970 -0.02477 22 O -0.00111 -0.00425 0.00593 23 O -0.00016 -0.00235 0.04989 24 O 0.00337 0.00303 -0.00417 25 O -0.00715 -0.00006 -0.00496 26 O -0.00143 0.02186 0.00578 27 O -0.01441 -0.01159 -0.00014 28 O 0.00222 -0.00829 0.00071 29 O 0.00025 -0.01141 -0.34862 30 O 0.00024 -0.00558 0.41021 31 O -0.47153 0.00484 -0.67144 32 O 0.47148 0.00490 -0.67156 33 O -0.00028 0.00612 -0.03814 34 O -0.00058 0.05516 0.49598 35 O -0.00961 -0.00245 -0.06952 36 O 0.00938 -0.00306 -0.06976 37 O -0.01375 -0.01973 0.02922 38 O -0.00316 0.00383 -0.00459 39 O 0.00348 -0.00615 -0.00679 40 O -0.00543 -0.00399 -0.00840 41 O 0.00656 -0.00813 0.01934 42 O 0.00440 0.00572 0.00928 43 O -0.00091 0.00606 0.00585 44 O 0.00015 0.00503 1.51125 45 O 0.00008 -0.00698 1.49731 46 O 0.00003 0.00700 1.51927 47 Ru 0.00005 0.00564 1.65971 48 Ru -0.00034 0.01455 -2.45634 49 Ru -0.00117 -0.00557 0.08317 50 Ru 0.00042 -0.00565 -0.22175 51 Ru -0.00143 -0.00723 0.00922 52 Ru 0.00017 -0.00325 0.00159 53 Ru -0.00514 0.00167 0.01245 54 Ru 0.00160 0.00121 0.01078 55 Ru 0.00003 -0.00004 1.66684 56 Ru -0.00017 -0.01115 -2.42291 57 Ru -0.00115 -0.10836 0.23992 58 Ru -0.00101 0.01667 -0.31108 59 Ru -0.00130 0.00245 0.01518 60 Ru 0.00025 -0.00184 0.00503 61 Ru 0.00584 -0.00744 0.01550 62 Ru -0.00006 -0.00672 1.65461 63 Ru -0.00017 -0.01326 -2.45187 64 Ru 0.00042 0.07659 0.16825 65 Ru -0.00089 -0.01680 -0.27258 66 Ru 0.00068 -0.00728 -0.01099 67 Ru -0.00164 -0.00798 0.01207 68 O -0.01038 0.01216 -0.01984 69 O 0.00047 0.00556 -0.02002 70 Ni 0.00017 -0.02717 0.01576 71 Ni 0.00363 -0.00308 -0.00086 72 Ni 0.00176 -0.01735 0.02200 Writing to Ni-ABC24-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 0.665 0.665 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 94.280 94.280 0.1% | Hamiltonian: 3.787 0.003 0.0% | Atomic: 0.003 0.003 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.004 0.004 0.0% | Communicate: 1.891 1.891 0.0% | Hartree integrate/restrict: 0.029 0.029 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.885 0.338 0.0% | Communicate bwd 0: 0.107 0.107 0.0% | Communicate bwd 1: 0.105 0.105 0.0% | Communicate fwd 0: 0.098 0.098 0.0% | Communicate fwd 1: 0.112 0.112 0.0% | fft: 0.059 0.059 0.0% | fft2: 0.065 0.065 0.0% | XC 3D grid: 0.967 0.967 0.0% | vbar: 0.004 0.004 0.0% | LCAO initialization: 50.108 4.474 0.0% | LCAO eigensolver: 23.306 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.355 8.355 0.0% | Orbital Layouts: 14.870 14.870 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.057 0.057 0.0% | LCAO to grid: 18.817 18.817 0.0% | Set positions (LCAO WFS): 3.510 2.832 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.375 0.375 0.0% | mktci: 0.299 0.299 0.0% | Redistribute: 0.007 0.007 0.0% | SCF-cycle: 67186.384 2.124 0.0% | Davidson: 66300.379 10701.427 15.8% |-----| Apply hamiltonian: 1371.661 1371.661 2.0% || Subspace diag: 10154.676 0.637 0.0% | calc_h_matrix: 3759.862 2621.255 3.9% |-| Apply hamiltonian: 1138.607 1138.607 1.7% || diagonalize: 525.767 525.767 0.8% | rotate_psi: 5868.409 5868.409 8.7% |--| calc. matrices: 26752.514 18885.757 27.9% |----------| Apply hamiltonian: 7866.757 7866.757 11.6% |----| diagonalize: 5605.164 5605.164 8.3% |--| rotate_psi: 11714.937 11714.937 17.3% |------| Density: 154.623 0.039 0.0% | Atomic density matrices: 21.638 21.638 0.0% | Mix: 7.087 7.087 0.0% | Multipole moments: 1.346 1.346 0.0% | Pseudo density: 124.513 124.475 0.2% | Symmetrize density: 0.039 0.039 0.0% | Hamiltonian: 686.982 0.680 0.0% | Atomic: 0.586 0.576 0.0% | XC Correction: 0.009 0.009 0.0% | Calculate atomic Hamiltonians: 0.688 0.688 0.0% | Communicate: 322.255 322.255 0.5% | Hartree integrate/restrict: 5.598 5.598 0.0% | Poisson: 169.695 65.757 0.1% | Communicate bwd 0: 20.724 20.724 0.0% | Communicate bwd 1: 20.264 20.264 0.0% | Communicate fwd 0: 18.392 18.392 0.0% | Communicate fwd 1: 20.223 20.223 0.0% | fft: 11.366 11.366 0.0% | fft2: 12.969 12.969 0.0% | XC 3D grid: 186.682 186.682 0.3% | vbar: 0.799 0.799 0.0% | Orthonormalize: 42.275 0.006 0.0% | calc_s_matrix: 7.146 7.146 0.0% | inverse-cholesky: 18.570 18.570 0.0% | projections: 0.001 0.001 0.0% | rotate_psi_s: 16.553 16.553 0.0% | Set symmetry: 0.001 0.001 0.0% | Other: 307.851 307.851 0.5% | ------------------------------------------------------------------- Total: 67643.082 100.0% Memory usage: 518.37 MiB Date: Tue Jun 28 02:32:16 2022