___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node434.cluster Date: Wed Sep 21 03:45:32 2022 Arch: x86_64 Pid: 34900 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: convergence: {density: 0.0008, eigenstates: 1e-06} eigensolver: {name: dav, niter: 3} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} 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 Using partial waves for O as LCAO basis 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 Using partial waves for Ru as LCAO basis 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 Using partial waves for Ni as LCAO basis Reference energy: -2896463.368244 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0008 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 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=3, smin=None, normalize=True) Densities: Coarse grid: 32*48*164 grid Fine grid: 64*96*328 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*328 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: 77.60 MiB Calculator: 191.49 MiB Density: 6.06 MiB Arrays: 1.64 MiB Localized functions: 3.95 MiB Mixer: 0.47 MiB Hamiltonian: 1.48 MiB Arrays: 1.22 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 183.95 MiB Arrays psit_nG: 117.00 MiB Eigensolver: 65.89 MiB Projections: 0.52 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 510 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 684 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.199699 -0.023331 16.410720 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O -0.000280 0.038681 19.584732 ( 0.0000, 0.0000, 0.0000) 9 O 3.204302 0.011074 18.972048 ( 0.0000, 0.0000, 0.0000) 10 O 1.260692 1.522735 17.604216 ( 0.0000, 0.0000, 0.0000) 11 O 5.141320 1.520682 17.603426 ( 0.0000, 0.0000, 0.0000) 12 O 0.006098 0.088777 21.946324 ( 0.0000, 0.0000, 0.0000) 13 O 4.414622 1.615122 20.897568 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.201263 3.108200 16.423770 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O -0.007430 2.969470 19.490946 ( 0.0000, 0.0000, 0.0000) 23 O 3.200700 3.088775 18.899928 ( 0.0000, 0.0000, 0.0000) 24 O 1.245723 4.652269 17.665799 ( 0.0000, 0.0000, 0.0000) 25 O 5.154256 4.653959 17.664878 ( 0.0000, 0.0000, 0.0000) 26 O -0.001260 3.122744 22.033767 ( 0.0000, 0.0000, 0.0000) 27 O 4.437905 4.636559 20.868275 ( 0.0000, 0.0000, 0.0000) 28 O 1.948076 4.634198 20.863987 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.201203 6.215090 16.424446 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O -0.004145 6.264925 19.688315 ( 0.0000, 0.0000, 0.0000) 38 O 3.200352 6.217668 18.931592 ( 0.0000, 0.0000, 0.0000) 39 O 1.242977 7.752410 17.668530 ( 0.0000, 0.0000, 0.0000) 40 O 5.160531 7.752878 17.669417 ( 0.0000, 0.0000, 0.0000) 41 O 4.446560 7.841126 20.947767 ( 0.0000, 0.0000, 0.0000) 42 O 1.950456 7.840259 20.937104 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003667 -0.024446 17.632812 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201850 1.539029 17.702040 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197486 0.003043 21.149823 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002386 1.672753 20.896929 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002154 3.086354 17.636499 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200970 4.654144 17.702059 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193432 3.197485 21.194177 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003103 6.194356 17.701075 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202044 7.773461 17.712295 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000240 7.860254 20.854374 ( 0.0000, 0.0000, 0.0000) 68 O 3.174964 6.201135 22.640663 ( 0.0000, 0.0000, 0.0000) 69 O 3.186700 3.111459 22.866360 ( 0.0000, 0.0000, 0.0000) 70 O 3.192705 0.112097 22.834759 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193207 6.209747 20.909871 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.004346 4.633796 20.842912 ( 0.0000, 0.0000, 1.1000) 73 O 1.977832 1.615317 20.881828 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 32.866360 164 0.2004 Lengths: 6.395400 9.326144 32.866360 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1982 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:47:06 +0.22 +inf -655.786697 3 1 +0.1332 iter: 2 03:48:22 -1.04 -1.00 -647.595351 36 1 +0.0463 iter: 3 03:49:37 -1.52 -1.00 -674.094014 4 1 +0.0659 iter: 4 03:50:53 -1.43 -0.99 -588.589567 38 1 +0.3960 iter: 5 03:52:08 -1.32 -1.12 -598.560246 4 1 +0.0013 iter: 6 03:53:24 -1.77 -1.10 -569.293383 37 1 +0.0178 iter: 7 03:54:39 -1.88 -1.18 -548.043418 36 1 +0.0309 iter: 8 03:55:55 -1.86 -1.25 -528.275317 3 1 +0.0276 iter: 9 03:57:10 -1.97 -1.40 -526.219869 4 1 +0.0160 iter: 10 03:58:25 -2.68 -1.43 -524.204478 4 1 +0.0137 iter: 11 03:59:41 -2.64 -1.46 -521.851441 4 1 +0.0285 iter: 12 04:00:56 -3.41 -1.51 -522.801834 3 1 +0.0272 iter: 13 04:02:12 -4.04 -1.49 -521.722777 3 1 +0.0216 iter: 14 04:03:27 -4.13 -1.52 -521.532114 4 1 +0.0017 iter: 15 04:04:43 -3.77 -1.53 -521.388975 4 1 +0.0221 iter: 16 04:05:58 -4.55 -1.54 -521.138639 4 1 -0.1078 iter: 17 04:07:14 -3.09 -1.56 -522.890785 4 1 +0.0563 iter: 18 04:08:29 -2.96 -1.55 -524.642710 3 1 +0.0498 iter: 19 04:09:44 -3.56 -1.51 -522.931775 4 1 +0.0822 iter: 20 04:11:00 -3.14 -1.56 -520.140841 3 1 +0.0966 iter: 21 04:12:15 -3.82 -1.69 -520.531503 3 1 +0.0608 iter: 22 04:13:30 -4.17 -1.67 -520.141780 3 1 +0.1556 iter: 23 04:14:46 -4.70 -1.69 -520.170065 3 1 +0.1552 iter: 24 04:16:01 -4.28 -1.69 -520.541254 3 1 +0.3145 iter: 25 04:17:16 -3.59 -1.69 -521.573183 3 1 +0.0391 iter: 26 04:18:32 -3.22 -1.64 -520.375129 5 1 +0.0322 iter: 27 04:19:48 -3.96 -1.81 -520.861040 4 1 +0.0360 iter: 28 04:21:03 -2.91 -1.77 -520.709108 4 1 +0.0841 iter: 29 04:22:19 -3.61 -2.03 -520.313769 4 1 +0.0402 iter: 30 04:23:34 -3.82 -2.00 -520.858412 4 1 +0.0354 iter: 31 04:24:49 -3.85 -2.01 -520.362559 3 1 +0.0927 iter: 32 04:26:05 -3.71 -2.16 -520.401110 4 1 +0.0693 iter: 33 04:27:20 -4.27 -2.27 -520.400361 3 1 +0.0855 iter: 34 04:28:35 -4.31 -2.28 -520.299356 3 1 +0.1070 iter: 35 04:29:50 -4.95 -2.33 -520.274406 3 1 +0.1869 iter: 36 04:31:06 -4.28 -2.38 -520.379460 3 1 +0.0707 iter: 37 04:32:21 -4.25 -2.28 -520.368136 3 1 +0.1132 iter: 38 04:33:36 -4.33 -2.26 -520.290782 3 1 +0.1554 iter: 39 04:34:52 -4.04 -2.32 -520.239396 3 1 +0.1344 iter: 40 04:36:07 -4.72 -2.39 -520.133282 3 1 +0.2402 iter: 41 04:37:22 -4.37 -2.57 -520.182828 3 1 +0.2594 iter: 42 04:38:38 -4.84 -2.43 -520.126397 3 1 +0.5174 iter: 43 04:39:53 -4.87 -2.63 -520.108830 3 1 -0.0063 iter: 44 04:41:09 -5.20 -2.65 -520.118157 3 1 +0.0799 iter: 45 04:42:24 -4.98 -2.67 -520.123205 2 1 -0.3204 iter: 46 04:43:39 -4.55 -2.64 -520.160818 3 1 +0.0893 iter: 47 04:44:55 -4.67 -2.61 -520.209066 2 1 -0.5868 iter: 48 04:46:10 -4.17 -2.63 -520.302203 3 1 +0.1302 iter: 49 04:47:25 -3.99 -2.45 -520.470868 3 1 +0.0842 iter: 50 04:48:41 -3.80 -2.32 -520.616950 2 1 +0.2306 iter: 51 04:49:56 -4.37 -2.32 -520.700881 3 1 +0.4250 iter: 52 04:51:11 -4.07 -2.45 -520.558673 3 1 +0.6296 iter: 53 04:52:28 -2.90 -2.51 -520.810842 4 1 +0.7257 iter: 54 04:53:44 -3.53 -2.40 -520.232449 3 1 +0.6328 iter: 55 04:54:59 -4.45 -2.63 -520.248023 2 1 +0.6042 iter: 56 04:56:14 -4.05 -2.67 -520.248298 3 1 +0.9815 iter: 57 04:57:30 -3.75 -2.57 -520.718946 3 1 +0.6781 iter: 58 04:58:45 -3.35 -2.22 -520.288510 3 1 +1.5219 iter: 59 05:00:01 -3.58 -2.68 -520.655546 3 1 +1.6783 iter: 60 05:01:16 -3.50 -2.43 -520.664245 3 1 +2.0259 iter: 61 05:02:31 -3.76 -2.43 -520.590134 3 1 +2.5612 iter: 62 05:03:47 -4.02 -2.53 -521.279295 3 1 +2.6064 iter: 63 05:05:02 -3.92 -2.14 -520.607885 3 1 +2.7303 iter: 64 05:06:17 -4.65 -2.53 -520.607105 3 1 +3.0980 iter: 65 05:07:33 -4.73 -2.55 -520.552593 2 1 +2.5085 iter: 66 05:08:48 -4.36 -2.62 -520.593287 3 1 +3.6129 iter: 67 05:10:04 -4.44 -2.69 -520.512867 3 1 +2.5048 iter: 68 05:11:20 -4.42 -2.74 -520.548347 2 1 +1.7304 iter: 69 05:12:35 -4.20 -2.54 -520.505617 3 1 +0.9212 iter: 70 05:13:50 -3.67 -2.72 -520.552141 2 1 +3.4007 iter: 71 05:15:06 -3.91 -2.74 -520.524309 3 1 +1.6836 iter: 72 05:16:21 -4.38 -2.76 -520.572330 3 1 +1.7330 iter: 73 05:17:36 -4.00 -2.71 -520.556306 2 1 +1.7911 iter: 74 05:18:51 -3.99 -2.55 -520.489623 2 1 +2.3109 iter: 75 05:20:06 -3.68 -2.64 -520.570594 2 1 +1.1834 iter: 76 05:21:22 -4.50 -2.63 -520.586376 3 1 +0.9373 iter: 77 05:22:37 -4.56 -2.66 -520.726090 3 1 +1.7208 iter: 78 05:23:53 -4.16 -2.41 -520.735578 3 1 +0.6355 iter: 79 05:25:08 -4.64 -2.44 -520.587391 2 1 +0.7076 iter: 80 05:26:23 -4.91 -2.86 -520.662458 2 1 +0.5102 iter: 81 05:27:39 -4.60 -2.61 -520.602219 2 1 +0.7141 iter: 82 05:28:54 -5.30 -3.02 -520.604773 2 1 +0.5997 iter: 83 05:30:09 -4.63 -3.05 -520.635232 2 1 +0.4241 iter: 84 05:31:24 -4.16 -2.98 -520.663525 2 1 +0.6488 iter: 85 05:32:39 -4.22 -2.81 -520.620473 3 1 +0.6044 iter: 86 05:33:55 -4.15 -3.13 -520.626493 3 1 +0.9226 iter: 87 05:35:10 -3.57 -2.95 -520.641890 3 1 +0.4280 iter: 88 05:36:25 -3.92 -3.01 -520.681457 3 1 +0.2973 iter: 89 05:37:41 -4.75 -2.81 -520.658951 2 1 +0.4697 iter: 90 05:38:56 -4.73 -3.01 -520.727713 2 1 +0.4737 iter: 91 05:40:12 -4.82 -2.71 -520.668364 3 1 +0.7859 iter: 92 05:41:27 -5.45 -3.15 -520.659049 2 1 +0.6549 iter: 93 05:42:42 -4.81 -3.13 -520.651697 3 1 +0.4935 iter: 94 05:43:58 -4.23 -3.07 -520.617151 3 1 +0.4114 iter: 95 05:45:13 -3.84 -3.00 -520.672421 3 1 +0.7678 iter: 96 05:46:29 -3.10 -3.15 -520.950966 3 1 +1.4776 iter: 97 05:47:44 -3.53 -2.74 -520.866884 3 1 +1.4054 iter: 98 05:48:59 -4.04 -2.81 -520.959898 3 1 +1.4755 iter: 99 05:50:14 -4.37 -2.77 -521.122728 3 1 +1.1700 iter: 100 05:51:29 -4.82 -2.35 -520.967887 3 1 +1.3850 iter: 101 05:52:44 -4.43 -2.63 -520.883104 3 1 +1.4309 iter: 102 05:54:00 -4.06 -2.72 -520.792189 4 1 +1.2610 iter: 103 05:55:15 -4.20 -2.68 -521.064163 3 1 +1.5645 iter: 104 05:56:31 -4.00 -2.33 -520.794592 3 1 +0.9705 iter: 105 05:57:46 -4.71 -2.62 -520.776096 3 1 +1.0412 iter: 106 05:59:01 -4.41 -2.61 -520.697685 2 1 +1.1864 iter: 107 06:00:17 -4.18 -2.89 -520.676976 3 1 +0.6649 iter: 108 06:01:32 -3.64 -2.65 -520.756920 3 1 +1.1429 iter: 109 06:02:47 -3.24 -2.73 -520.652658 2 1 +0.4445 iter: 110 06:04:03 -3.72 -2.58 -520.512666 3 1 -0.4065 iter: 111 06:05:18 -3.52 -2.74 -520.643752 3 1 +0.5135 iter: 112 06:06:33 -2.97 -2.91 -520.992855 3 1 +1.1353 iter: 113 06:07:49 -2.67 -2.68 -520.388377 3 1 -0.5319 iter: 114 06:09:04 -3.28 -2.70 -520.290446 3 1 -1.1926 iter: 115 06:10:19 -2.97 -2.54 -520.653310 3 1 -0.1824 iter: 116 06:11:34 -3.41 -2.65 -520.798968 3 1 -0.2587 iter: 117 06:12:49 -3.10 -2.67 -520.755747 3 1 +0.2750 iter: 118 06:14:05 -3.66 -2.28 -520.360112 3 1 +0.0196 iter: 119 06:15:20 -3.89 -2.67 -520.502452 3 1 -0.0133 iter: 120 06:16:35 -3.39 -2.81 -520.728633 3 1 -0.5515 iter: 121 06:17:50 -3.04 -2.75 -520.332500 3 1 +0.1904 iter: 122 06:19:06 -1.94 -2.48 -520.476850 3 1 -1.7813 iter: 123 06:20:21 -2.40 -2.58 -521.298749 3 1 -1.2139 iter: 124 06:21:36 -3.12 -2.49 -521.529740 3 1 -1.4566 iter: 125 06:22:52 -3.78 -2.45 -521.491196 3 1 -1.4269 iter: 126 06:24:07 -3.73 -2.48 -521.342149 4 1 -1.8376 iter: 127 06:25:22 -3.34 -2.34 -523.840459 3 1 -0.6889 iter: 128 06:26:38 -3.00 -1.83 -522.770926 3 1 -2.4435 iter: 129 06:27:53 -3.66 -1.97 -520.601983 4 1 -1.5702 iter: 130 06:29:08 -4.83 -2.51 -520.695518 3 1 -1.7057 iter: 131 06:30:23 -3.88 -2.53 -520.470118 4 1 -1.1513 iter: 132 06:31:39 -4.46 -2.48 -520.430504 4 1 -1.1934 iter: 133 06:32:54 -3.91 -2.61 -521.098643 2 1 -0.0237 iter: 134 06:34:09 -3.92 -2.16 -520.452861 3 1 +0.0093 iter: 135 06:35:24 -3.99 -2.77 -520.539287 2 1 +0.6866 iter: 136 06:36:40 -3.42 -2.80 -520.696400 3 1 -0.9707 iter: 137 06:37:55 -3.15 -2.55 -520.673983 3 1 -1.4932 iter: 138 06:39:10 -3.53 -2.44 -521.108882 3 1 -1.1477 iter: 139 06:40:25 -3.70 -2.31 -520.777332 3 1 +0.0495 iter: 140 06:41:41 -4.29 -2.48 -520.785856 3 1 -0.9328 iter: 141 06:42:56 -4.64 -2.53 -520.737224 2 1 -0.9344 iter: 142 06:44:12 -3.80 -2.57 -521.003992 3 1 -0.8860 iter: 143 06:45:27 -3.66 -2.39 -521.293132 3 1 +0.6833 iter: 144 06:46:43 -3.35 -2.20 -521.114518 4 1 -0.9067 iter: 145 06:47:58 -4.32 -2.35 -520.951070 3 1 -0.7080 iter: 146 06:49:13 -3.75 -2.42 -520.743527 3 1 -0.0493 iter: 147 06:50:29 -3.92 -2.54 -520.788466 3 1 +0.6982 iter: 148 06:51:44 -3.66 -2.52 -520.867979 4 1 +0.0697 iter: 149 06:52:59 -3.82 -2.46 -520.997970 3 1 -0.0565 iter: 150 06:54:14 -3.98 -2.39 -520.794454 4 1 +0.5000 iter: 151 06:55:29 -3.91 -2.55 -520.851407 3 1 +1.0389 iter: 152 06:56:44 -3.90 -2.49 -520.818477 4 1 +0.6289 iter: 153 06:58:00 -4.46 -2.55 -520.767529 2 1 +0.7815 iter: 154 06:59:15 -4.79 -2.64 -520.727459 2 1 +0.9420 iter: 155 07:00:30 -4.59 -2.77 -520.697373 2 1 +1.1385 iter: 156 07:01:45 -4.48 -2.82 -520.737954 3 1 +1.0266 iter: 157 07:03:01 -4.67 -2.76 -520.722818 3 1 +1.3891 iter: 158 07:04:16 -4.65 -2.99 -520.695308 3 1 +1.0659 iter: 159 07:05:31 -4.19 -2.98 -520.662274 2 1 +0.8652 iter: 160 07:06:47 -3.46 -2.89 -520.953558 3 1 +1.8166 iter: 161 07:08:02 -2.68 -2.72 -520.493062 2 1 -0.2726 iter: 162 07:09:17 -3.25 -2.77 -520.452454 3 1 -0.8571 iter: 163 07:10:33 -3.09 -2.73 -521.301210 3 1 -0.4632 iter: 164 07:11:48 -3.03 -2.09 -521.713393 3 1 -0.4004 iter: 165 07:13:03 -3.62 -2.05 -521.109788 4 1 -0.3792 iter: 166 07:14:19 -3.81 -2.23 -521.160474 3 1 -0.1423 iter: 167 07:15:34 -3.54 -2.23 -520.693023 3 1 -0.2617 iter: 168 07:16:49 -4.41 -2.56 -520.694953 3 1 -0.3718 iter: 169 07:18:04 -4.11 -2.58 -520.848511 3 1 -0.5454 iter: 170 07:19:19 -4.20 -2.29 -520.641286 2 1 -0.8355 iter: 171 07:20:35 -4.64 -2.65 -520.589047 3 1 -0.7115 iter: 172 07:21:50 -4.36 -2.68 -520.852180 3 1 -0.8868 iter: 173 07:23:05 -4.57 -2.33 -520.606221 3 1 -1.0073 iter: 174 07:24:20 -4.65 -2.72 -520.622552 3 1 -1.0197 iter: 175 07:25:36 -4.99 -2.65 -520.640973 3 1 -1.0746 iter: 176 07:26:51 -4.43 -2.61 -520.701949 3 1 -1.3466 iter: 177 07:28:06 -4.01 -2.51 -520.633308 3 1 -1.0874 iter: 178 07:29:21 -4.42 -2.64 -520.639686 2 1 -1.1281 iter: 179 07:30:36 -4.39 -2.62 -520.577275 2 1 -1.0451 iter: 180 07:31:51 -4.28 -2.75 -520.547067 3 1 -1.2688 iter: 181 07:33:07 -4.25 -2.86 -520.588679 3 1 -1.7767 iter: 182 07:34:22 -4.54 -2.61 -520.558212 2 1 -1.2701 iter: 183 07:35:38 -4.63 -2.79 -520.522252 2 1 -1.6057 iter: 184 07:36:53 -4.73 -2.89 -520.505773 2 1 -1.4169 iter: 185 07:38:08 -5.34 -3.27 -520.504850 3 1 -1.4121 iter: 186 07:39:23 -4.88 -3.33 -520.498255 2 1 -1.5631 iter: 187 07:40:38 -5.09 -3.29 -520.507093 3 1 -1.7219 iter: 188 07:41:53 -4.51 -3.21 -520.498080 3 1 -1.3062 iter: 189 07:43:08 -4.37 -3.20 -520.479132 2 1 -1.1402 iter: 190 07:44:23 -4.04 -3.22 -520.501851 3 1 -1.5664 iter: 191 07:45:39 -3.65 -3.29 -520.670106 3 1 -2.5810 iter: 192 07:46:54 -3.43 -2.81 -520.496427 3 1 -1.3345 iter: 193 07:48:09 -4.24 -3.28 -520.493337 2 1 -1.1590 iter: 194 07:49:25 -3.99 -3.16 -520.516899 3 1 -1.8786 iter: 195 07:50:40 -3.36 -3.06 -520.428163 2 1 -0.4663 iter: 196 07:51:55 -4.04 -3.26 -520.464654 2 1 +0.2662 iter: 197 07:53:10 -4.49 -2.99 -520.455528 3 1 -0.4038 iter: 198 07:54:25 -4.51 -2.93 -520.500040 3 1 -0.0657 iter: 199 07:55:41 -4.61 -2.83 -520.519969 3 1 -0.5832 iter: 200 07:56:56 -4.71 -2.61 -520.462476 3 1 -0.5853 iter: 201 07:58:13 -4.55 -3.03 -520.672156 3 1 -0.6383 iter: 202 07:59:28 -4.74 -2.44 -520.494567 3 1 -0.5873 iter: 203 08:00:43 -4.49 -2.84 -520.642344 3 1 -0.5046 iter: 204 08:01:59 -4.31 -2.49 -520.553914 3 1 -0.3713 iter: 205 08:03:14 -4.28 -2.78 -520.458159 3 1 -0.7307 iter: 206 08:04:29 -4.50 -3.02 -520.446000 2 1 -1.1470 iter: 207 08:05:44 -5.30 -3.21 -520.453736 3 1 -0.9081 iter: 208 08:06:59 -5.28 -3.02 -520.431455 2 1 -0.8851 iter: 209 08:08:14 -4.77 -3.20 -520.500253 3 1 -1.5948 iter: 210 08:09:29 -4.32 -2.91 -520.426592 3 1 -0.6827 iter: 211 08:10:44 -4.67 -2.99 -520.458632 3 1 -0.6211 iter: 212 08:12:00 -4.99 -2.80 -520.450777 3 1 -0.8640 iter: 213 08:13:15 -4.62 -3.01 -520.553389 3 1 -0.4622 iter: 214 08:14:32 -4.56 -2.64 -520.471399 2 1 -0.8604 iter: 215 08:15:47 -4.69 -3.14 -520.502534 2 1 -0.9310 iter: 216 08:17:02 -4.47 -2.91 -520.543544 3 1 -1.1283 iter: 217 08:18:17 -5.20 -2.74 -520.548730 3 1 -1.1115 iter: 218 08:19:33 -3.86 -2.70 -520.745307 2 1 -1.3827 iter: 219 08:20:48 -4.28 -2.39 -520.538216 3 1 -1.3085 iter: 220 08:22:04 -4.37 -2.99 -520.610141 2 1 -1.5044 iter: 221 08:23:19 -4.08 -2.73 -520.535161 3 1 -1.2104 iter: 222 08:24:34 -4.02 -2.99 -520.524705 3 1 -0.7387 iter: 223 08:25:49 -3.99 -2.65 -520.520348 3 1 -1.0201 iter: 224 08:27:05 -4.96 -2.95 -520.530413 3 1 -0.9973 iter: 225 08:28:20 -4.06 -2.80 -520.550894 3 1 -1.3413 iter: 226 08:29:35 -4.11 -2.90 -520.691454 3 1 -1.7194 iter: 227 08:30:50 -4.32 -2.52 -520.553866 3 1 -1.3106 iter: 228 08:32:06 -4.45 -2.90 -520.634300 2 1 -1.2702 iter: 229 08:33:21 -4.88 -2.64 -520.599493 2 1 -1.3286 iter: 230 08:34:36 -4.61 -2.78 -520.619795 2 1 -1.3791 iter: 231 08:35:51 -3.99 -2.85 -520.578319 3 1 -1.2378 iter: 232 08:37:06 -4.08 -2.84 -520.737748 3 1 -1.2758 iter: 233 08:38:22 -4.05 -2.38 -520.556633 2 1 -1.2569 iter: 234 08:39:37 -4.62 -2.99 -520.582884 2 1 -1.2619 iter: 235 08:40:53 -4.40 -2.88 -520.531001 3 1 -1.2929 iter: 236 08:42:08 -4.93 -3.18 -520.537006 3 1 -1.4580 iter: 237 08:43:23 -4.62 -3.09 -520.518351 3 1 -1.2549 iter: 238 08:44:38 -4.16 -3.24 -520.492436 2 1 -1.0653 iter: 239 08:45:53 -3.56 -3.20 -520.596587 3 1 -1.7149 iter: 240 08:47:09 -2.74 -2.92 -520.528193 3 1 -0.1441 iter: 241 08:48:24 -2.96 -2.75 -520.504288 3 1 -1.0742 iter: 242 08:49:39 -3.87 -3.02 -520.523645 2 1 -1.1167 iter: 243 08:50:54 -4.43 -3.04 -520.650776 3 1 -1.1410 iter: 244 08:52:10 -4.44 -2.55 -520.547687 2 1 -1.1484 iter: 245 08:53:25 -4.16 -2.97 -520.588101 2 1 -1.5465 iter: 246 08:54:40 -4.48 -2.81 -520.631320 2 1 -1.3395 iter: 247 08:55:55 -4.47 -2.51 -520.538930 3 1 -1.2414 iter: 248 08:57:10 -4.33 -2.96 -520.666741 2 1 -1.2620 iter: 249 08:58:25 -4.91 -2.57 -520.772516 2 1 -1.3063 iter: 250 08:59:40 -4.31 -2.44 -520.756978 2 1 -1.2438 iter: 251 09:00:55 -3.81 -2.51 -520.585856 3 1 -1.4444 iter: 252 09:02:11 -3.99 -2.95 -520.877989 3 1 -1.7955 iter: 253 09:03:26 -4.39 -2.35 -520.606259 3 1 -1.4816 iter: 254 09:04:42 -4.33 -2.88 -520.810514 2 1 -1.8704 iter: 255 09:05:57 -3.78 -2.50 -520.878779 3 1 -1.4279 iter: 256 09:07:17 -4.11 -2.34 -520.648791 3 1 -1.4756 iter: 257 09:08:33 -4.36 -2.83 -520.945223 3 1 -1.7051 iter: 258 09:09:48 -3.94 -2.30 -520.628483 3 1 -1.3669 iter: 259 09:11:03 -3.72 -2.83 -520.999437 3 1 -1.5546 iter: 260 09:12:19 -3.84 -2.29 -520.680360 3 1 -1.4943 iter: 261 09:13:34 -3.70 -2.55 -520.592053 3 1 -1.4740 iter: 262 09:14:49 -4.55 -2.71 -520.562618 3 1 -1.5513 iter: 263 09:16:05 -5.11 -2.85 -520.549550 3 1 -1.5246 iter: 264 09:17:20 -5.06 -2.94 -520.539996 2 1 -1.5721 iter: 265 09:18:35 -5.00 -3.01 -520.546934 3 1 -1.5734 iter: 266 09:19:50 -5.08 -2.98 -520.547254 3 1 -1.7585 iter: 267 09:21:06 -4.66 -3.03 -520.532503 2 1 -1.4650 iter: 268 09:22:21 -4.95 -3.05 -520.530770 2 1 -1.3499 iter: 269 09:23:36 -4.77 -3.02 -520.541127 3 1 -1.3493 iter: 270 09:24:51 -4.60 -2.92 -520.539236 3 1 -1.5554 iter: 271 09:26:06 -4.01 -2.90 -520.569187 2 1 -1.2508 iter: 272 09:27:22 -4.62 -2.90 -520.649364 3 1 -1.2467 iter: 273 09:28:37 -4.67 -2.63 -520.581207 3 1 -1.3026 iter: 274 09:29:52 -4.59 -2.87 -520.585509 3 1 -1.4609 iter: 275 09:31:08 -5.12 -2.87 -520.601330 2 1 -1.5041 iter: 276 09:32:23 -4.50 -2.68 -520.604707 2 1 -1.4484 iter: 277 09:33:38 -4.40 -2.84 -520.778250 3 1 -1.4896 iter: 278 09:34:53 -4.41 -2.45 -520.797363 2 1 -1.5035 iter: 279 09:36:09 -3.94 -2.39 -520.618678 2 1 -1.4156 iter: 280 09:37:24 -4.12 -2.88 -520.607161 3 1 -1.3663 iter: 281 09:38:39 -3.68 -2.91 -520.722306 3 1 -1.4221 iter: 282 09:39:54 -3.96 -2.45 -520.869384 3 1 -1.3931 iter: 283 09:41:09 -4.05 -2.38 -520.567951 3 1 -1.3313 iter: 284 09:42:25 -4.13 -2.93 -520.549570 3 1 -1.3415 iter: 285 09:43:40 -4.68 -2.99 -520.550744 2 1 -1.4774 iter: 286 09:44:55 -4.47 -2.89 -520.657557 3 1 -1.2527 iter: 287 09:46:11 -4.71 -2.61 -520.586452 2 1 -1.2701 iter: 288 09:47:26 -5.31 -2.84 -520.597171 2 1 -1.2357 iter: 289 09:48:42 -4.23 -2.79 -520.800536 3 1 -1.4620 iter: 290 09:49:57 -4.16 -2.34 -520.603894 2 1 -1.2464 iter: 291 09:51:12 -4.33 -2.81 -520.751335 2 1 -1.2380 iter: 292 09:52:28 -3.95 -2.53 -520.620956 2 1 -1.3816 iter: 293 09:53:43 -4.42 -2.85 -520.820264 3 1 -1.2900 iter: 294 09:54:58 -4.18 -2.43 -520.848548 3 1 -1.2619 iter: 295 09:56:13 -3.66 -2.46 -520.844039 3 1 -1.3133 iter: 296 09:57:29 -3.95 -2.52 -522.061973 3 1 -1.5372 iter: 297 09:58:44 -3.28 -2.03 -520.823210 3 1 -1.1873 iter: 298 09:59:59 -3.71 -2.73 -521.365939 3 1 -1.4047 iter: 299 10:01:14 -3.70 -2.20 -520.903465 3 1 -1.3039 iter: 300 10:02:29 -4.44 -2.46 -520.851571 3 1 -1.3780 iter: 301 10:03:44 -3.97 -2.56 -520.785286 3 1 -1.4092 iter: 302 10:04:59 -3.97 -2.75 -520.769844 3 1 -1.4055 iter: 303 10:06:14 -4.51 -2.65 -520.780494 2 1 -1.3567 iter: 304 10:07:30 -5.22 -2.66 -520.748151 2 1 -1.3458 iter: 305 10:08:45 -3.76 -2.81 -520.719382 3 1 -1.4179 iter: 306 10:10:00 -4.62 -2.71 -520.689129 3 1 -1.4142 iter: 307 10:11:15 -4.14 -2.83 -521.101159 3 1 -1.5613 iter: 308 10:12:31 -4.09 -2.25 -520.682330 3 1 -1.4403 iter: 309 10:13:46 -4.56 -2.80 -520.665038 3 1 -1.4127 iter: 310 10:15:01 -5.30 -2.96 -520.657385 2 1 -1.4178 iter: 311 10:16:16 -4.43 -2.98 -520.780178 3 1 -1.4474 iter: 312 10:17:31 -4.70 -2.50 -520.638961 3 1 -1.4066 iter: 313 10:18:46 -5.14 -3.05 -520.640918 3 1 -1.3935 iter: 314 10:20:01 -6.03 -3.01 -520.640244 2 1 -1.3925 iter: 315 10:21:17 -4.66 -3.00 -520.731204 2 1 -1.5852 iter: 316 10:22:32 -4.36 -2.54 -520.708269 3 1 -1.3865 iter: 317 10:23:47 -4.99 -2.61 -520.656337 2 1 -1.3567 iter: 318 10:25:03 -5.32 -2.78 -520.675684 2 1 -1.3369 iter: 319 10:26:18 -4.76 -2.69 -520.615678 3 1 -1.3714 iter: 320 10:27:33 -5.77 -3.10 -520.615969 2 1 -1.3466 iter: 321 10:28:49 -5.49 -3.16 -520.615008 2 1 -1.3389 iter: 322 10:30:04 -5.58 -3.18 -520.611511 2 1 -1.3674 iter: 323 10:31:19 -4.66 -3.20 -520.743226 3 1 -1.4447 iter: 324 10:32:34 -4.44 -2.52 -520.610584 3 1 -1.4310 iter: 325 10:33:49 -4.43 -2.97 -520.590010 3 1 -1.4188 iter: 326 10:35:04 -4.63 -3.13 -520.583210 3 1 -1.4347 iter: 327 10:36:19 -5.40 -3.23 -520.580036 2 1 -1.4422 iter: 328 10:37:35 -5.38 -3.30 -520.581143 3 1 -1.5423 iter: 329 10:38:50 -5.65 -3.06 -520.576572 3 1 -1.4435 iter: 330 10:40:05 -5.97 -3.51 -520.577625 2 1 -1.4243 iter: 331 10:41:20 -5.43 -3.47 -520.580433 2 1 -1.4302 iter: 332 10:42:36 -4.68 -3.37 -520.573230 3 1 -1.4510 iter: 333 10:43:51 -5.62 -3.61 -520.576259 2 1 -1.4674 iter: 334 10:45:06 -5.39 -3.48 -520.575031 2 1 -1.5701 iter: 335 10:46:21 -5.12 -3.44 -520.574485 2 1 -1.4226 iter: 336 10:47:36 -5.15 -3.60 -520.574682 2 1 -1.3573 iter: 337 10:48:52 -4.43 -3.45 -520.577603 3 1 -1.7089 iter: 338 10:50:07 -3.85 -3.39 -520.556492 3 1 -1.2524 iter: 339 10:51:22 -2.92 -3.32 -520.751543 3 1 -2.8818 iter: 340 10:52:38 -2.78 -2.75 -520.576783 3 1 -1.6641 iter: 341 10:53:53 -4.36 -3.26 -520.632931 2 1 -2.2318 iter: 342 10:55:08 -4.06 -2.93 -520.580080 3 1 -1.5918 iter: 343 10:56:23 -4.62 -3.09 -520.574065 3 1 -1.4692 iter: 344 10:57:38 -5.04 -3.76 -520.574787 2 1 -1.4431 iter: 345 10:58:53 -5.50 -3.71 -520.580175 2 1 -1.4231 iter: 346 11:00:08 -5.91 -3.33 -520.577124 2 1 -1.4311 iter: 347 11:01:23 -6.32 -3.56 -520.577834 2 1 -1.4405 Converged after 347 iterations. Dipole moment: (-56.279272, -60.646535, -0.390233) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -1.418419) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003170) 1 O ( 0.000000, 0.000000, -0.029697) 2 O ( 0.000000, 0.000000, 0.019645) 3 O ( 0.000000, 0.000000, 0.019746) 4 O ( 0.000000, 0.000000, 0.004125) 5 O ( 0.000000, 0.000000, 0.007694) 6 O ( 0.000000, 0.000000, 0.002266) 7 O ( 0.000000, 0.000000, 0.002167) 8 O ( 0.000000, 0.000000, -0.024068) 9 O ( 0.000000, 0.000000, -0.010262) 10 O ( 0.000000, 0.000000, -0.001370) 11 O ( 0.000000, 0.000000, -0.001637) 12 O ( 0.000000, 0.000000, 0.079942) 13 O ( 0.000000, 0.000000, 0.011460) 14 O ( 0.000000, 0.000000, 0.000606) 15 O ( 0.000000, 0.000000, -0.029708) 16 O ( 0.000000, 0.000000, 0.013791) 17 O ( 0.000000, 0.000000, 0.013828) 18 O ( 0.000000, 0.000000, 0.002787) 19 O ( 0.000000, 0.000000, -0.000677) 20 O ( 0.000000, 0.000000, 0.002176) 21 O ( 0.000000, 0.000000, 0.002129) 22 O ( 0.000000, 0.000000, -0.045533) 23 O ( 0.000000, 0.000000, -0.001294) 24 O ( 0.000000, 0.000000, 0.005349) 25 O ( 0.000000, 0.000000, 0.005291) 26 O ( 0.000000, 0.000000, 0.221873) 27 O ( 0.000000, 0.000000, 0.027521) 28 O ( 0.000000, 0.000000, 0.028446) 29 O ( 0.000000, 0.000000, -0.012078) 30 O ( 0.000000, 0.000000, -0.029821) 31 O ( 0.000000, 0.000000, 0.013937) 32 O ( 0.000000, 0.000000, 0.013952) 33 O ( 0.000000, 0.000000, 0.005869) 34 O ( 0.000000, 0.000000, -0.001408) 35 O ( 0.000000, 0.000000, 0.001340) 36 O ( 0.000000, 0.000000, 0.001182) 37 O ( 0.000000, 0.000000, 0.006829) 38 O ( 0.000000, 0.000000, -0.002851) 39 O ( 0.000000, 0.000000, -0.000160) 40 O ( 0.000000, 0.000000, -0.000313) 41 O ( 0.000000, 0.000000, 0.022276) 42 O ( 0.000000, 0.000000, 0.020656) 43 O ( 0.000000, 0.000000, -0.156864) 44 O ( 0.000000, 0.000000, -0.156843) 45 O ( 0.000000, 0.000000, -0.154992) 46 Ru ( 0.000000, 0.000000, 0.284372) 47 Ru ( 0.000000, 0.000000, -0.655711) 48 Ru ( 0.000000, 0.000000, 0.099669) 49 Ru ( 0.000000, 0.000000, -0.006008) 50 Ru ( 0.000000, 0.000000, -0.128972) 51 Ru ( 0.000000, 0.000000, 0.008059) 52 Ru ( 0.000000, 0.000000, 0.018343) 53 Ru ( 0.000000, 0.000000, 0.821407) 54 Ru ( 0.000000, 0.000000, 0.263356) 55 Ru ( 0.000000, 0.000000, -0.607629) 56 Ru ( 0.000000, 0.000000, 0.101315) 57 Ru ( 0.000000, 0.000000, -0.063156) 58 Ru ( 0.000000, 0.000000, -0.107984) 59 Ru ( 0.000000, 0.000000, -0.050247) 60 Ru ( 0.000000, 0.000000, 0.043632) 61 Ru ( 0.000000, 0.000000, 0.101453) 62 Ru ( 0.000000, 0.000000, -0.628432) 63 Ru ( 0.000000, 0.000000, 0.120633) 64 Ru ( 0.000000, 0.000000, -0.070040) 65 Ru ( 0.000000, 0.000000, 0.117951) 66 Ru ( 0.000000, 0.000000, 0.003513) 67 Ru ( 0.000000, 0.000000, -0.128734) 68 O ( 0.000000, 0.000000, -0.616790) 69 O ( 0.000000, 0.000000, 0.021328) 70 O ( 0.000000, 0.000000, 0.010738) 71 Ni ( 0.000000, 0.000000, 0.413333) 72 Ni ( 0.000000, 0.000000, -0.316966) 73 O ( 0.000000, 0.000000, 0.011582) Energy contributions relative to reference atoms: (reference = -2896463.368244) Kinetic: +394.302422 Potential: -551.863610 External: +0.000000 XC: -386.925865 Entropy (-ST): -0.340075 Local: +24.079256 -------------------------- Free energy: -520.747872 Extrapolated: -520.577834 Dipole-layer corrected work functions: 5.647308, 6.831242 eV Spin contamination: 3.520800 electrons Fermi level: -6.23928 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 340 -6.31606 0.27428 -6.36787 0.30968 0 341 -6.20055 0.10517 -6.36382 0.30783 0 342 -6.19915 0.10317 -6.25782 0.19723 0 343 -6.13674 0.03799 -6.15730 0.05418 1 340 -6.31732 0.27550 -6.33065 0.28715 1 341 -6.22650 0.14548 -6.31528 0.27352 1 342 -6.12623 0.03147 -6.25186 0.18753 1 343 -6.09372 0.01720 -6.20623 0.11352 Gap: 0.025 eV Transition (v -> c): (s=1, k=1, n=342, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00014 -0.03279 -0.31893 1 O -0.00022 0.00051 0.37337 2 O -0.49222 -0.00314 -0.69545 3 O 0.49126 -0.00315 -0.69557 4 O -0.00037 -0.04527 -0.01486 5 O 0.00993 -0.06720 0.10428 6 O -0.00603 -0.00904 -0.07530 7 O 0.00767 -0.00761 -0.06875 8 O -0.00717 -0.17213 -0.09543 9 O -0.00900 0.00967 -0.00797 10 O 0.01555 0.00653 0.06316 11 O -0.03389 0.02060 0.04442 12 O 0.05951 0.00866 0.15976 13 O -0.09238 0.04225 -0.01577 14 O 0.00060 0.02213 -0.36345 15 O -0.00151 0.00431 0.35373 16 O -0.50623 -0.01246 -0.69719 17 O 0.50564 -0.01227 -0.69761 18 O -0.01179 0.01832 -0.07594 19 O 0.00906 -0.07822 0.16533 20 O -0.01137 -0.01090 -0.08710 21 O 0.01308 -0.01042 -0.07803 22 O 0.00368 0.18967 0.09238 23 O 0.01348 -0.03778 0.07206 24 O 0.01407 -0.01078 0.03902 25 O 0.00624 -0.01127 0.03892 26 O -0.00495 0.06798 0.18963 27 O 0.03887 -0.06849 0.09292 28 O -0.09147 -0.16080 0.02845 29 O 0.00111 0.00938 -0.39125 30 O -0.00163 -0.01819 0.36956 31 O -0.51332 0.01890 -0.69552 32 O 0.51296 0.01893 -0.69588 33 O -0.01330 0.01645 -0.08091 34 O 0.01149 0.07107 0.59784 35 O -0.00076 -0.01040 -0.11781 36 O 0.00214 -0.01169 -0.11134 37 O 0.01043 0.01448 -0.03227 38 O 0.01034 0.00762 0.05254 39 O 0.01857 0.01737 0.02707 40 O -0.03595 0.03250 0.01015 41 O -0.01192 0.07319 0.02457 42 O 0.06201 0.00563 0.01447 43 O -0.00055 0.00733 1.63560 44 O 0.00002 -0.00818 1.61642 45 O -0.00045 0.00872 1.63171 46 Ru 0.00049 -0.01648 1.63595 47 Ru 0.00177 0.02514 -2.54026 48 Ru -0.00019 -0.05121 0.53731 49 Ru -0.00565 0.02319 -0.45155 50 Ru -0.00694 -0.01548 -0.01196 51 Ru -0.00605 0.08402 -0.00930 52 Ru -0.00408 -0.03597 -0.10701 53 Ru 0.00434 -0.16127 -0.17898 54 Ru 0.00028 0.01459 1.65787 55 Ru 0.00163 0.00088 -2.48650 56 Ru 0.00524 0.01996 0.55167 57 Ru -0.00521 0.11790 -0.38375 58 Ru -0.00270 0.01247 -0.10141 59 Ru -0.00153 -0.00913 0.01567 60 Ru 0.00936 0.02344 -0.03327 61 Ru 0.00021 -0.00371 1.72122 62 Ru 0.00133 -0.02675 -2.52833 63 Ru 0.00577 0.03962 0.61847 64 Ru -0.00532 -0.13081 -0.26564 65 Ru -0.01027 -0.00284 -0.02642 66 Ru -0.00275 -0.01936 0.07165 67 Ru -0.00129 0.22997 -0.10122 68 O 0.03408 -0.01277 0.68392 69 O 0.06035 -0.08035 0.00281 70 O -0.01958 0.08054 0.07876 71 Ni 0.00378 0.06070 -0.98973 72 Ni 0.01043 0.06775 -0.02056 73 O 0.11554 0.03897 0.01336 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ni Ni O Ru O O O Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 13.197695 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 12.486337 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 4 O 3.199694 -0.023977 16.410507 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 15.684032 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 8 O -0.000383 0.036222 19.583369 ( 0.0000, 0.0000, 0.0000) 9 O 3.204174 0.011212 18.971935 ( 0.0000, 0.0000, 0.0000) 10 O 1.260914 1.522828 17.605118 ( 0.0000, 0.0000, 0.0000) 11 O 5.140836 1.520977 17.604061 ( 0.0000, 0.0000, 0.0000) 12 O 0.006948 0.088901 21.948606 ( 0.0000, 0.0000, 0.0000) 13 O 4.413302 1.615725 20.897343 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 13.197695 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 12.486337 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 18 O 3.201094 3.108462 16.422685 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 15.684032 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 22 O -0.007377 2.972180 19.492266 ( 0.0000, 0.0000, 0.0000) 23 O 3.200893 3.088235 18.900957 ( 0.0000, 0.0000, 0.0000) 24 O 1.245924 4.652115 17.666356 ( 0.0000, 0.0000, 0.0000) 25 O 5.154345 4.653798 17.665434 ( 0.0000, 0.0000, 0.0000) 26 O -0.001331 3.123715 22.036476 ( 0.0000, 0.0000, 0.0000) 27 O 4.438461 4.635581 20.869602 ( 0.0000, 0.0000, 0.0000) 28 O 1.946769 4.631900 20.864394 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 13.197695 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 12.486337 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 33 O 3.201013 6.215325 16.423290 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 15.684032 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 37 O -0.003996 6.265132 19.687854 ( 0.0000, 0.0000, 0.0000) 38 O 3.200499 6.217777 18.932343 ( 0.0000, 0.0000, 0.0000) 39 O 1.243242 7.752658 17.668916 ( 0.0000, 0.0000, 0.0000) 40 O 5.160017 7.753342 17.669562 ( 0.0000, 0.0000, 0.0000) 41 O 4.446389 7.842172 20.948118 ( 0.0000, 0.0000, 0.0000) 42 O 1.951341 7.840340 20.937311 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 10.000000 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 10.000000 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 10.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 11.243168 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 11.243168 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 14.440864 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 14.440864 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003568 -0.024667 17.632641 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201763 1.540230 17.701907 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197428 0.002529 21.148295 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002324 1.670449 20.894372 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 11.243168 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 11.243168 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 14.440864 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 14.440864 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002116 3.086532 17.635050 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200948 4.654014 17.702283 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193566 3.197820 21.193702 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 11.243168 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 11.243168 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 14.440864 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 14.440864 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002956 6.194316 17.700697 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202004 7.773184 17.713319 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000221 7.863539 20.852928 ( 0.0000, 0.0000, 0.0000) 68 O 3.175451 6.200953 22.650433 ( 0.0000, 0.0000, 0.0000) 69 O 3.187562 3.110311 22.866400 ( 0.0000, 0.0000, 0.0000) 70 O 3.192425 0.113248 22.835884 ( 0.0000, 0.0000, 0.0000) 71 Ni 3.193261 6.210614 20.895731 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.004197 4.634764 20.842618 ( 0.0000, 0.0000, 1.1000) 73 O 1.979483 1.615874 20.882019 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 32.866360 164 0.2004 Lengths: 6.395400 9.326144 32.866360 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1982 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:03:42 -2.52 +inf -571.528190 37 1 -0.3223 iter: 2 11:04:58 -0.42 -1.31 -817.229239 35 1 -0.3463 iter: 3 11:06:13 -1.74 -0.99 -541.879214 36 1 -0.3905 iter: 4 11:07:29 -2.20 -1.44 -521.834567 37 1 -0.2005 iter: 5 11:08:44 -2.71 -2.09 -520.974255 4 1 -0.2412 iter: 6 11:09:59 -3.38 -2.25 -520.902243 3 1 +0.0814 iter: 7 11:11:14 -3.24 -2.20 -524.437991 4 1 -0.2318 iter: 8 11:12:30 -3.24 -1.80 -520.593258 4 1 +0.2596 iter: 9 11:13:45 -3.97 -2.31 -520.455108 3 1 +0.3273 iter: 10 11:15:00 -4.37 -2.43 -520.540302 3 1 +0.2737 iter: 11 11:16:15 -4.23 -2.32 -520.337746 3 1 +0.0322 iter: 12 11:17:31 -3.93 -2.59 -520.534666 3 1 +0.2654 iter: 13 11:18:46 -4.51 -2.31 -520.700641 3 1 +0.3638 iter: 14 11:20:03 -4.86 -2.24 -520.576540 3 1 +0.1542 iter: 15 11:21:18 -4.12 -2.29 -520.271108 3 1 -0.2305 iter: 16 11:22:33 -4.45 -2.75 -520.314790 3 1 -0.4083 iter: 17 11:23:49 -4.39 -2.65 -520.352613 3 1 -1.3621 iter: 18 11:25:04 -4.74 -2.82 -520.276327 3 1 -0.6978 iter: 19 11:26:19 -4.24 -2.86 -520.292882 2 1 -0.0177 iter: 20 11:27:35 -4.52 -2.88 -520.359611 3 1 -0.4468 iter: 21 11:28:50 -4.58 -2.78 -520.383223 3 1 -0.2059 iter: 22 11:30:06 -4.35 -2.87 -520.522431 2 1 -0.6258 iter: 23 11:31:21 -4.03 -2.57 -520.700212 3 1 -0.1744 iter: 24 11:32:36 -3.50 -2.45 -520.809874 2 1 -0.1340 iter: 25 11:33:52 -3.92 -2.50 -521.067295 3 1 -0.4489 iter: 26 11:35:07 -4.13 -2.17 -520.666745 3 1 -0.6066 iter: 27 11:36:23 -4.23 -2.56 -520.514790 3 1 -0.6761 iter: 28 11:37:38 -3.37 -2.64 -520.743942 4 1 -0.5987 iter: 29 11:38:53 -3.63 -2.40 -520.965357 4 1 -0.0738 iter: 30 11:40:09 -4.07 -2.22 -520.349800 3 1 -0.5201 iter: 31 11:41:24 -4.69 -2.93 -520.356456 2 1 -0.5526 iter: 32 11:42:40 -4.75 -3.02 -520.339030 3 1 -0.6192 iter: 33 11:43:55 -4.20 -2.90 -520.360871 2 1 -0.7192 iter: 34 11:45:10 -4.38 -2.79 -520.369955 2 1 -0.8866 iter: 35 11:46:25 -4.77 -2.92 -520.504956 2 1 -0.6487 iter: 36 11:47:40 -4.30 -2.53 -520.399295 2 1 -1.0222 iter: 37 11:48:56 -4.79 -2.90 -520.355210 3 1 -0.8891 iter: 38 11:50:11 -4.17 -2.96 -520.315056 2 1 -0.6720 iter: 39 11:51:26 -4.34 -2.89 -520.374985 3 1 -0.1445 iter: 40 11:52:42 -4.38 -2.86 -520.401369 3 1 -0.7291 iter: 41 11:53:57 -4.12 -2.73 -520.553048 3 1 -0.9043 iter: 42 11:55:13 -4.33 -2.49 -520.341700 3 1 -0.7735 iter: 43 11:56:28 -4.66 -2.98 -520.326944 2 1 -0.7970 iter: 44 11:57:44 -4.41 -2.91 -520.363304 3 1 -0.9154 iter: 45 11:58:59 -3.57 -3.08 -520.183313 3 1 -0.7954 iter: 46 12:00:14 -2.51 -2.78 -520.733367 4 1 -0.5606 iter: 47 12:01:30 -3.18 -2.65 -520.506266 3 1 -0.5840 iter: 48 12:02:45 -3.33 -2.79 -520.850675 3 1 -0.4473 iter: 49 12:04:00 -3.34 -2.64 -520.984111 3 1 -0.3506 iter: 50 12:05:16 -4.31 -2.62 -520.955468 2 1 -0.3126 iter: 51 12:06:31 -3.57 -2.64 -520.933791 3 1 -0.3135 iter: 52 12:07:46 -4.01 -2.55 -520.940092 3 1 -0.2475 iter: 53 12:09:02 -3.95 -2.40 -521.139922 3 1 +0.7340 iter: 54 12:10:17 -3.56 -2.40 -520.930029 3 1 -0.3931 iter: 55 12:11:33 -3.82 -2.29 -520.626016 3 1 -0.2268 iter: 56 12:12:48 -4.48 -2.46 -521.078234 3 1 -0.7163 iter: 57 12:14:04 -3.33 -2.21 -521.155208 3 1 -0.0407 iter: 58 12:15:19 -3.73 -2.21 -520.561885 3 1 +0.3864 iter: 59 12:16:34 -4.03 -2.45 -520.555408 3 1 +0.6220 iter: 60 12:17:49 -3.55 -2.53 -521.430542 3 1 -0.8910 iter: 61 12:19:05 -3.90 -2.11 -520.568041 3 1 +0.6507 iter: 62 12:20:20 -4.47 -2.78 -520.645267 3 1 +0.8323 iter: 63 12:21:36 -4.07 -2.69 -520.569600 3 1 +0.5984 iter: 64 12:22:51 -3.72 -2.74 -520.647838 3 1 +0.6117 iter: 65 12:24:06 -3.20 -2.56 -520.738891 3 1 +0.3003 iter: 66 12:25:22 -4.23 -2.47 -520.613148 3 1 +0.2825 iter: 67 12:26:37 -4.35 -2.64 -520.534092 3 1 +0.4708 iter: 68 12:27:53 -5.16 -2.78 -520.522197 2 1 +0.4858 iter: 69 12:29:08 -4.23 -2.86 -520.653069 2 1 +0.5786 iter: 70 12:30:24 -4.36 -2.69 -520.610005 2 1 +0.5368 iter: 71 12:31:39 -3.36 -2.66 -520.742953 2 1 +0.7912 iter: 72 12:32:54 -3.99 -2.69 -520.817143 2 1 +0.9215 iter: 73 12:34:10 -4.06 -2.58 -520.834836 3 1 +1.5208 iter: 74 12:35:25 -4.03 -2.59 -520.824223 3 1 +0.4037 iter: 75 12:36:40 -4.43 -2.54 -520.745070 3 1 +0.4558 iter: 76 12:37:56 -4.82 -2.87 -520.774208 3 1 +0.3455 iter: 77 12:39:11 -3.64 -2.75 -520.830335 4 1 -0.0051 iter: 78 12:40:26 -3.69 -2.74 -520.806388 3 1 +0.8590 iter: 79 12:41:42 -3.95 -2.72 -520.932687 3 1 -0.1212 iter: 80 12:42:58 -4.67 -2.45 -520.760315 3 1 +0.2205 iter: 81 12:44:13 -5.00 -2.84 -520.753375 2 1 +0.4283 iter: 82 12:45:28 -4.12 -2.92 -520.834347 3 1 +0.0281 iter: 83 12:46:44 -4.18 -2.72 -520.815010 2 1 +0.1071 iter: 84 12:47:59 -4.99 -2.63 -520.795358 2 1 +0.1322 iter: 85 12:49:14 -4.42 -2.70 -520.819727 3 1 +0.6505 iter: 86 12:50:30 -4.30 -2.62 -520.829193 3 1 +0.0683 iter: 87 12:51:45 -4.32 -2.61 -520.870687 2 1 +0.0282 iter: 88 12:53:01 -4.43 -2.54 -520.787522 2 1 +0.0830 iter: 89 12:54:16 -4.48 -2.69 -520.724013 3 1 +0.1510 iter: 90 12:55:31 -4.46 -2.89 -520.724497 3 1 +0.6516 iter: 91 12:56:46 -4.60 -2.92 -520.716533 3 1 +0.1696 iter: 92 12:58:02 -5.12 -3.11 -520.715324 2 1 +0.2028 iter: 93 12:59:17 -5.64 -2.97 -520.701733 2 1 +0.3030 iter: 94 13:00:32 -5.66 -3.20 -520.699848 2 1 +0.2952 iter: 95 13:01:48 -4.89 -3.20 -520.710840 3 1 +0.6650 iter: 96 13:03:03 -5.00 -2.99 -520.691410 3 1 +0.3506 iter: 97 13:04:19 -4.77 -3.24 -520.705818 3 1 +0.0716 iter: 98 13:05:34 -5.35 -2.97 -520.699611 2 1 +0.1345 iter: 99 13:06:49 -4.63 -3.05 -520.688694 2 1 +0.0890 iter: 100 13:08:05 -4.09 -3.37 -520.723848 3 1 +0.2678 iter: 101 13:09:20 -5.03 -2.92 -520.721575 2 1 +0.3390 iter: 102 13:10:36 -5.24 -2.99 -520.720412 2 1 +0.2609 iter: 103 13:11:51 -4.55 -2.93 -520.751765 3 1 +0.7445 iter: 104 13:13:06 -4.49 -2.66 -520.704976 3 1 +0.3915 iter: 105 13:14:22 -4.67 -2.89 -520.689905 2 1 +0.7755 iter: 106 13:15:37 -5.07 -2.89 -520.718328 3 1 +0.8729 iter: 107 13:16:53 -4.53 -2.75 -520.661308 3 1 +0.5487 iter: 108 13:18:08 -4.77 -3.13 -520.711623 2 1 +0.5303 iter: 109 13:19:23 -4.73 -2.80 -520.660233 3 1 +0.8428 iter: 110 13:20:39 -5.05 -3.12 -520.650525 3 1 +0.6838 iter: 111 13:21:54 -3.54 -3.21 -520.723025 3 1 +1.9040 iter: 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