___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node494.cluster Date: Thu Oct 6 23:06:44 2022 Arch: x86_64 Pid: 17952 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: {eigenstates: 1e-06} 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: -2892377.409877 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: 0.0001 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=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: 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*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: 79.29 MiB Calculator: 227.31 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: 218.89 MiB Arrays psit_nG: 143.79 MiB Eigensolver: 74.05 MiB Projections: 0.49 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 502 Number of bands in calculation: 409 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 409 bands from LCAO basis set Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197598 0.000113 20.147628 ( 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 -0.001140 0.027446 23.402388 ( 0.0000, 0.0000, 0.0000) 9 O 3.197976 -0.002960 22.761914 ( 0.0000, 0.0000, 0.0000) 10 O 1.242535 1.543998 21.421516 ( 0.0000, 0.0000, 0.0000) 11 O 5.152410 1.543758 21.421387 ( 0.0000, 0.0000, 0.0000) 12 O -0.000079 -0.030549 25.779943 ( 0.0000, 0.0000, 0.0000) 13 O 4.403844 1.551331 24.758297 ( 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 3.197691 3.100785 20.163088 ( 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 -0.002621 3.062957 23.404284 ( 0.0000, 0.0000, 0.0000) 23 O 3.197952 3.098169 22.584994 ( 0.0000, 0.0000, 0.0000) 24 O 1.233708 4.656106 21.417120 ( 0.0000, 0.0000, 0.0000) 25 O 5.161441 4.656375 21.416809 ( 0.0000, 0.0000, 0.0000) 26 O -0.001663 3.128051 25.824349 ( 0.0000, 0.0000, 0.0000) 27 O 4.449405 4.701016 24.701852 ( 0.0000, 0.0000, 0.0000) 28 O 1.945514 4.700188 24.700802 ( 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 3.197645 6.224096 20.163060 ( 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 -0.000273 6.248407 23.377125 ( 0.0000, 0.0000, 0.0000) 38 O 3.197958 6.229389 22.574115 ( 0.0000, 0.0000, 0.0000) 39 O 1.241494 7.785002 21.420922 ( 0.0000, 0.0000, 0.0000) 40 O 5.153778 7.785064 21.421111 ( 0.0000, 0.0000, 0.0000) 41 O 4.419170 7.744012 24.715921 ( 0.0000, 0.0000, 0.0000) 42 O 1.975065 7.742786 24.712516 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000185 0.001424 21.443276 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197378 1.512295 21.457936 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195919 -0.004940 24.976451 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001614 1.555426 24.726842 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000400 3.098416 21.446362 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197686 4.660969 21.411199 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000535 4.739690 24.778913 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000063 6.222810 21.421840 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197548 7.816331 21.458443 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000229 7.693369 24.750564 ( 0.0000, 0.0000, 0.0000) 68 O 3.188532 -0.055114 26.663926 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197518 6.203950 24.544693 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197138 3.141930 24.545852 ( 0.0000, 0.0000, 1.1000) 71 O 1.987220 1.550383 24.745651 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:08:00 +0.73 +inf -635.576336 4 1 +0.1119 iter: 2 23:08:56 -0.31 -1.01 -619.032703 4 1 +0.0840 iter: 3 23:09:52 -0.52 -1.02 -683.488985 37 1 +0.4147 iter: 4 23:10:47 -0.68 -0.97 -574.960963 36 1 +0.5617 iter: 5 23:11:43 -0.51 -1.13 -558.069301 4 1 +0.0350 iter: 6 23:12:38 -0.99 -1.17 -569.152110 3 1 +1.0671 iter: 7 23:13:34 -0.90 -1.17 -516.753775 36 1 +0.2039 iter: 8 23:14:29 -1.19 -1.43 -512.956963 35 1 +0.4993 iter: 9 23:15:24 -1.71 -1.47 -513.306951 4 1 +0.1992 iter: 10 23:16:20 -2.20 -1.47 -514.545330 3 1 +0.2052 iter: 11 23:17:15 -2.29 -1.46 -511.093356 3 1 +0.4263 iter: 12 23:18:10 -2.18 -1.52 -510.722028 3 1 +0.2770 iter: 13 23:19:06 -2.29 -1.55 -512.311775 4 1 +0.2151 iter: 14 23:20:01 -2.17 -1.54 -509.792013 4 1 +0.5134 iter: 15 23:20:57 -2.47 -1.65 -509.823386 3 1 +0.5004 iter: 16 23:21:52 -2.97 -1.66 -510.138587 3 1 +0.5211 iter: 17 23:22:48 -2.36 -1.69 -510.192117 4 1 +0.7830 iter: 18 23:23:43 -2.33 -1.85 -510.279136 3 1 +0.8753 iter: 19 23:24:39 -2.67 -1.99 -510.014533 3 1 +1.0277 iter: 20 23:25:34 -2.89 -2.16 -510.812070 4 1 +0.8135 iter: 21 23:26:29 -2.83 -2.04 -510.110828 3 1 +1.4490 iter: 22 23:27:25 -3.29 -2.27 -510.040876 2 1 +1.5284 iter: 23 23:28:20 -3.19 -2.36 -509.997207 3 1 +1.3762 iter: 24 23:29:16 -3.56 -2.43 -510.090931 2 1 +1.5691 iter: 25 23:30:11 -3.70 -2.35 -510.058520 2 1 +1.7271 iter: 26 23:31:07 -3.74 -2.45 -510.065219 2 1 +1.8338 iter: 27 23:32:03 -3.69 -2.47 -510.094511 3 1 +1.9641 iter: 28 23:32:58 -3.84 -2.50 -510.120712 3 1 +2.0138 iter: 29 23:33:54 -4.41 -2.50 -510.102993 3 1 +2.0209 iter: 30 23:34:49 -4.04 -2.53 -510.091547 3 1 +2.0763 iter: 31 23:35:45 -3.63 -2.54 -510.081296 3 1 +2.0440 iter: 32 23:36:40 -3.82 -2.61 -510.078327 3 1 +2.0517 iter: 33 23:37:36 -3.96 -2.64 -510.068482 3 1 +1.9982 iter: 34 23:38:31 -3.84 -2.65 -510.052465 3 1 +1.7710 iter: 35 23:39:27 -4.01 -2.68 -510.079717 2 1 +1.9358 iter: 36 23:40:22 -4.33 -2.68 -510.077492 2 1 +1.6962 iter: 37 23:41:18 -4.14 -2.70 -510.104966 3 1 +1.9310 iter: 38 23:42:13 -4.18 -2.70 -510.097416 2 1 +1.4287 iter: 39 23:43:08 -4.29 -2.72 -510.124587 2 1 +1.5661 iter: 40 23:44:04 -4.29 -2.73 -510.109062 2 1 +1.1181 iter: 41 23:44:59 -4.31 -2.73 -510.154412 3 1 +0.8622 iter: 42 23:45:55 -4.02 -2.65 -510.089215 2 1 +1.2042 iter: 43 23:46:50 -3.79 -2.74 -510.072898 3 1 +1.1885 iter: 44 23:47:46 -4.12 -2.79 -510.093841 2 1 +0.7838 iter: 45 23:48:41 -3.81 -2.86 -510.091652 3 1 +1.1791 iter: 46 23:49:37 -3.80 -2.80 -510.105752 3 1 +0.7667 iter: 47 23:50:32 -4.02 -2.83 -510.058332 3 1 +1.6092 iter: 48 23:51:28 -3.85 -2.98 -510.050015 3 1 +2.5006 iter: 49 23:52:23 -4.32 -3.04 -510.054385 3 1 +2.5361 iter: 50 23:53:19 -4.50 -3.13 -510.054676 3 1 +2.5927 iter: 51 23:54:14 -4.55 -3.22 -510.050073 3 1 +2.1427 iter: 52 23:55:10 -4.57 -3.28 -510.062987 2 1 +2.4640 iter: 53 23:56:05 -4.77 -3.20 -510.064228 3 1 +2.3356 iter: 54 23:57:01 -4.62 -3.25 -510.060964 2 1 +2.8766 iter: 55 23:57:57 -4.76 -3.30 -510.071043 2 1 +2.9690 iter: 56 23:58:52 -4.37 -3.29 -510.053965 2 1 +2.8279 iter: 57 23:59:48 -4.59 -3.26 -510.052819 2 1 +2.9988 iter: 58 00:00:43 -4.94 -3.31 -510.057742 2 1 +2.9974 iter: 59 00:01:38 -5.05 -3.34 -510.060869 2 1 +3.2621 iter: 60 00:02:34 -4.76 -3.34 -510.065743 2 1 +3.1608 iter: 61 00:03:29 -4.81 -3.30 -510.074436 2 1 +3.4951 iter: 62 00:04:25 -4.82 -3.30 -510.078505 2 1 +3.4892 iter: 63 00:05:20 -4.82 -3.33 -510.084836 2 1 +3.8664 iter: 64 00:06:16 -4.39 -3.33 -510.092316 2 1 +3.5374 iter: 65 00:07:11 -4.51 -3.26 -510.104952 2 1 +3.8171 iter: 66 00:08:07 -4.57 -3.29 -510.113760 2 1 +3.8351 iter: 67 00:09:03 -4.98 -3.25 -510.117232 2 1 +4.0253 iter: 68 00:09:58 -4.73 -3.26 -510.132832 2 1 +4.1079 iter: 69 00:10:54 -4.81 -3.17 -510.123331 2 1 +4.2724 iter: 70 00:11:49 -4.25 -3.11 -510.157137 2 1 +4.2323 iter: 71 00:12:45 -4.57 -3.09 -510.161755 2 1 +4.3646 iter: 72 00:13:40 -4.07 -3.05 -510.201029 3 1 +4.4719 iter: 73 00:14:36 -4.06 -2.80 -510.173561 3 1 +4.6692 iter: 74 00:15:31 -4.55 -3.16 -510.177006 2 1 +4.6942 iter: 75 00:16:27 -4.25 -3.12 -510.194297 2 1 +4.9165 iter: 76 00:17:22 -4.61 -3.04 -510.217116 3 1 +5.0582 iter: 77 00:18:18 -4.52 -2.92 -510.249734 3 1 +5.1848 iter: 78 00:19:13 -4.12 -2.82 -510.201878 2 1 +5.0771 iter: 79 00:20:08 -4.12 -2.90 -510.179337 3 1 +4.9319 iter: 80 00:21:04 -4.68 -3.12 -510.181733 2 1 +4.9503 iter: 81 00:21:59 -4.21 -3.16 -510.186188 2 1 +4.9908 iter: 82 00:22:55 -4.31 -3.24 -510.188613 3 1 +4.8886 iter: 83 00:23:50 -4.48 -3.22 -510.194438 3 1 +5.0493 iter: 84 00:24:45 -5.06 -3.08 -510.189557 2 1 +5.0101 iter: 85 00:25:41 -4.90 -3.25 -510.190438 2 1 +5.0010 iter: 86 00:26:38 -4.77 -3.36 -510.192716 2 1 +5.0167 iter: 87 00:27:33 -5.04 -3.37 -510.193660 3 1 +4.9391 iter: 88 00:28:28 -5.15 -3.24 -510.194474 2 1 +5.0299 iter: 89 00:29:24 -4.92 -3.32 -510.197595 2 1 +5.0958 iter: 90 00:30:19 -5.51 -3.27 -510.194502 2 1 +5.0251 iter: 91 00:31:15 -5.19 -3.37 -510.195259 3 1 +4.8158 iter: 92 00:32:10 -5.23 -3.32 -510.194900 2 1 +4.9876 iter: 93 00:33:06 -5.49 -3.42 -510.195266 2 1 +4.9664 iter: 94 00:34:01 -5.25 -3.48 -510.197387 2 1 +4.9669 iter: 95 00:34:57 -4.96 -3.44 -510.192781 2 1 +4.9252 iter: 96 00:35:52 -5.19 -3.64 -510.195058 2 1 +4.9236 iter: 97 00:36:48 -5.59 -3.58 -510.193470 2 1 +4.9057 iter: 98 00:37:43 -5.65 -3.64 -510.195599 2 1 +4.7891 iter: 99 00:38:38 -5.66 -3.36 -510.194427 2 1 +4.9008 iter: 100 00:39:34 -5.34 -3.63 -510.196383 2 1 +4.9369 iter: 101 00:40:29 -5.20 -3.54 -510.194232 2 1 +4.8410 iter: 102 00:41:25 -5.58 -3.64 -510.195622 2 1 +4.8577 iter: 103 00:42:21 -5.50 -3.56 -510.197450 2 1 +4.9035 iter: 104 00:43:16 -5.54 -3.50 -510.195724 2 1 +4.8057 iter: 105 00:44:12 -5.57 -3.59 -510.197593 2 1 +4.7098 iter: 106 00:45:07 -5.93 -3.43 -510.196411 2 1 +4.7618 iter: 107 00:46:03 -5.78 -3.61 -510.197652 2 1 +4.7651 iter: 108 00:46:58 -5.42 -3.57 -510.195751 2 1 +4.7321 iter: 109 00:47:53 -5.81 -3.66 -510.196960 2 1 +4.7207 iter: 110 00:48:49 -6.00 -3.59 -510.197606 2 1 +4.7204 iter: 111 00:49:45 -5.62 -3.58 -510.199340 2 1 +4.6887 iter: 112 00:50:40 -5.63 -3.54 -510.199477 3 1 +4.6590 iter: 113 00:51:35 -5.44 -3.38 -510.199776 2 1 +4.6754 iter: 114 00:52:31 -5.18 -3.55 -510.202215 2 1 +4.6458 iter: 115 00:53:26 -5.41 -3.46 -510.202941 2 1 +4.6842 iter: 116 00:54:22 -5.54 -3.38 -510.203196 2 1 +4.6633 iter: 117 00:55:17 -5.04 -3.41 -510.206433 2 1 +4.5080 iter: 118 00:56:13 -5.72 -3.27 -510.204344 2 1 +4.5357 iter: 119 00:57:08 -5.71 -3.37 -510.203313 2 1 +4.5280 iter: 120 00:58:03 -5.09 -3.41 -510.201706 2 1 +4.5264 iter: 121 00:58:59 -5.53 -3.49 -510.203108 2 1 +4.5573 iter: 122 00:59:54 -5.77 -3.44 -510.201679 2 1 +4.5192 iter: 123 01:00:50 -6.00 -3.50 -510.201733 2 1 +4.5320 iter: 124 01:01:45 -5.42 -3.53 -510.202223 2 1 +4.5403 iter: 125 01:02:41 -5.59 -3.56 -510.201648 2 1 +4.5392 iter: 126 01:03:36 -5.55 -3.60 -510.201632 2 1 +4.5729 iter: 127 01:04:32 -5.69 -3.73 -510.201444 2 1 +4.5560 iter: 128 01:05:27 -5.73 -3.67 -510.201566 2 1 +4.6001 iter: 129 01:06:22 -6.15 -3.83 -510.201449 2 1 +4.5975 iter: 130 01:07:18 -5.97 -3.87 -510.201783 2 1 +4.6307 iter: 131 01:08:13 -6.38 -3.85 -510.201772 1 1 +4.6212 iter: 132 01:09:09 -6.11 -3.87 -510.201896 2 1 +4.6244 iter: 133 01:10:04 -6.11 -3.84 -510.202105 2 1 +4.6551 iter: 134 01:10:59 -6.42 -3.86 -510.202293 2 1 +4.6623 iter: 135 01:11:55 -5.98 -3.79 -510.203649 2 1 +4.7080 iter: 136 01:12:50 -6.01 -3.56 -510.202553 2 1 +4.6936 iter: 137 01:13:46 -6.07 -3.81 -510.202584 2 1 +4.7244 iter: 138 01:14:41 -5.96 -3.83 -510.203262 2 1 +4.7914 iter: 139 01:15:37 -5.76 -3.73 -510.202542 2 1 +4.6414 iter: 140 01:16:32 -6.02 -3.69 -510.202624 2 1 +4.6846 iter: 141 01:17:27 -6.55 -3.83 -510.202627 2 1 +4.6911 iter: 142 01:18:23 -6.16 -3.84 -510.203176 2 1 +4.7450 iter: 143 01:19:19 -5.76 -3.75 -510.202346 2 1 +4.6459 iter: 144 01:20:14 -5.82 -3.93 -510.202451 2 1 +4.6135 iter: 145 01:21:09 -6.23 -3.92 -510.202574 2 1 +4.6793 iter: 146 01:22:04 -6.38 -3.86 -510.202473 2 1 +4.6220 iter: 147 01:23:00 -6.54 -3.90 -510.202623 2 1 +4.6129 iter: 148 01:23:55 -6.60 -3.91 -510.203092 2 1 +4.6264 iter: 149 01:24:50 -6.97 -3.82 -510.203157 2 1 +4.6351 iter: 150 01:25:46 -6.33 -3.77 -510.203345 2 1 +4.6266 iter: 151 01:26:41 -5.77 -3.80 -510.203993 2 1 +4.5927 iter: 152 01:27:37 -6.28 -3.65 -510.203868 2 1 +4.5817 iter: 153 01:28:32 -5.93 -3.59 -510.204221 2 1 +4.6100 iter: 154 01:29:28 -5.93 -3.70 -510.204398 2 1 +4.6245 iter: 155 01:30:23 -6.23 -3.63 -510.203983 2 1 +4.6009 iter: 156 01:31:19 -5.83 -3.74 -510.203609 2 1 +4.5632 iter: 157 01:32:14 -5.92 -3.68 -510.204030 2 1 +4.6027 iter: 158 01:33:09 -6.25 -3.73 -510.203323 2 1 +4.5968 iter: 159 01:34:04 -6.22 -3.94 -510.203260 2 1 +4.6027 iter: 160 01:35:00 -6.32 -4.00 -510.203045 2 1 +4.6028 iter: 161 01:35:55 -6.63 -4.13 -510.203383 2 1 +4.5986 Converged after 161 iterations. Dipole moment: (-56.787039, -42.900839, -0.101208) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.600738) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.004035) 1 O ( 0.000000, 0.000000, 0.016039) 2 O ( 0.000000, 0.000000, -0.011099) 3 O ( 0.000000, 0.000000, -0.011110) 4 O ( 0.000000, 0.000000, -0.017291) 5 O ( 0.000000, 0.000000, -0.000684) 6 O ( 0.000000, 0.000000, -0.001087) 7 O ( 0.000000, 0.000000, -0.001091) 8 O ( 0.000000, 0.000000, 0.027445) 9 O ( 0.000000, 0.000000, -0.003945) 10 O ( 0.000000, 0.000000, 0.005401) 11 O ( 0.000000, 0.000000, 0.005426) 12 O ( 0.000000, 0.000000, 0.039611) 13 O ( 0.000000, 0.000000, 0.032415) 14 O ( 0.000000, 0.000000, 0.003650) 15 O ( 0.000000, 0.000000, 0.011479) 16 O ( 0.000000, 0.000000, 0.008253) 17 O ( 0.000000, 0.000000, 0.008255) 18 O ( 0.000000, 0.000000, -0.006612) 19 O ( 0.000000, 0.000000, 0.000306) 20 O ( 0.000000, 0.000000, 0.000880) 21 O ( 0.000000, 0.000000, 0.000878) 22 O ( 0.000000, 0.000000, 0.018339) 23 O ( 0.000000, 0.000000, 0.077695) 24 O ( 0.000000, 0.000000, -0.004102) 25 O ( 0.000000, 0.000000, -0.004083) 26 O ( 0.000000, 0.000000, -0.006254) 27 O ( 0.000000, 0.000000, 0.087622) 28 O ( 0.000000, 0.000000, 0.087461) 29 O ( 0.000000, 0.000000, 0.004802) 30 O ( 0.000000, 0.000000, 0.011774) 31 O ( 0.000000, 0.000000, -0.005833) 32 O ( 0.000000, 0.000000, -0.005828) 33 O ( 0.000000, 0.000000, -0.005347) 34 O ( 0.000000, 0.000000, -0.001768) 35 O ( 0.000000, 0.000000, -0.001287) 36 O ( 0.000000, 0.000000, -0.001287) 37 O ( 0.000000, 0.000000, 0.031724) 38 O ( 0.000000, 0.000000, 0.074004) 39 O ( 0.000000, 0.000000, -0.003208) 40 O ( 0.000000, 0.000000, -0.003210) 41 O ( 0.000000, 0.000000, 0.068544) 42 O ( 0.000000, 0.000000, 0.069020) 43 O ( 0.000000, 0.000000, 0.163914) 44 O ( 0.000000, 0.000000, 0.007591) 45 O ( 0.000000, 0.000000, 0.000111) 46 Ru ( 0.000000, 0.000000, -0.417552) 47 Ru ( 0.000000, 0.000000, 0.716518) 48 Ru ( 0.000000, 0.000000, -0.104243) 49 Ru ( 0.000000, 0.000000, 0.016754) 50 Ru ( 0.000000, 0.000000, -0.008887) 51 Ru ( 0.000000, 0.000000, -0.070174) 52 Ru ( 0.000000, 0.000000, -0.049540) 53 Ru ( 0.000000, 0.000000, -0.614416) 54 Ru ( 0.000000, 0.000000, 0.087295) 55 Ru ( 0.000000, 0.000000, -0.699901) 56 Ru ( 0.000000, 0.000000, -0.023004) 57 Ru ( 0.000000, 0.000000, -0.002481) 58 Ru ( 0.000000, 0.000000, 0.032301) 59 Ru ( 0.000000, 0.000000, 0.020632) 60 Ru ( 0.000000, 0.000000, 0.629912) 61 Ru ( 0.000000, 0.000000, 0.200808) 62 Ru ( 0.000000, 0.000000, 0.697923) 63 Ru ( 0.000000, 0.000000, -0.012362) 64 Ru ( 0.000000, 0.000000, 0.024078) 65 Ru ( 0.000000, 0.000000, -0.127410) 66 Ru ( 0.000000, 0.000000, 0.011499) 67 Ru ( 0.000000, 0.000000, 1.005559) 68 O ( 0.000000, 0.000000, -0.049448) 69 Ni ( 0.000000, 0.000000, 0.911375) 70 Ni ( 0.000000, 0.000000, 1.149493) 71 O ( 0.000000, 0.000000, 0.031979) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +371.502602 Potential: -527.113938 External: +0.000000 XC: -377.260759 Entropy (-ST): -0.396394 Local: +22.866909 -------------------------- Free energy: -510.401580 Extrapolated: -510.203383 Dipole-layer corrected work functions: 5.661868, 5.968925 eV Spin contamination: 2.750331 electrons Fermi level: -5.81540 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.96111 0.31618 -5.76762 0.09260 0 335 -5.95407 0.31374 -5.75371 0.07518 0 336 -5.84849 0.21990 -5.74005 0.06046 0 337 -5.81664 0.16873 -5.67320 0.01833 1 334 -5.95083 0.31251 -5.78824 0.12248 1 335 -5.93442 0.30511 -5.72405 0.04620 1 336 -5.89374 0.27578 -5.64104 0.00989 1 337 -5.86243 0.23975 -5.60883 0.00527 No gap Forces in eV/Ang: 0 O -0.00003 -0.00755 -0.24282 1 O 0.00006 0.00333 0.52180 2 O -0.46369 -0.01369 -0.68471 3 O 0.46352 -0.01373 -0.68476 4 O -0.00022 0.00112 -0.02577 5 O 0.00012 0.10307 0.50517 6 O 0.02514 0.01296 -0.08610 7 O -0.02515 0.01309 -0.08593 8 O -0.00621 0.00593 -0.40283 9 O 0.00363 -0.00349 0.01525 10 O 0.09410 -0.00949 0.02571 11 O -0.09533 -0.00929 0.02433 12 O 0.00100 -0.29519 0.20588 13 O 0.04303 0.02464 0.03566 14 O 0.00007 0.00812 -0.32815 15 O -0.00009 0.01147 0.46222 16 O -0.54081 0.00165 -0.69153 17 O 0.54083 0.00158 -0.69157 18 O -0.00068 0.00900 -0.03636 19 O 0.00016 -0.17088 0.52510 20 O -0.06055 0.00539 -0.06203 21 O 0.06054 0.00531 -0.06203 22 O -0.00387 0.03162 -0.44452 23 O 0.00045 0.04735 0.02424 24 O 0.02612 0.03618 0.00972 25 O -0.02612 0.03675 0.00785 26 O 0.00001 0.21722 0.13429 27 O 0.06343 0.40214 0.48954 28 O -0.07182 0.40255 0.48669 29 O -0.00005 -0.01408 -0.34404 30 O -0.00001 -0.01630 0.44392 31 O -0.45830 0.01327 -0.68652 32 O 0.45842 0.01320 -0.68651 33 O -0.00032 -0.01273 -0.01011 34 O 0.00003 0.04499 0.44053 35 O 0.01843 -0.01433 -0.08700 36 O -0.01860 -0.01436 -0.08714 37 O -0.00265 -0.12099 0.87681 38 O -0.00068 0.00561 -0.01778 39 O 0.01810 -0.01958 -0.00391 40 O -0.01877 -0.02097 -0.00735 41 O 0.10802 -0.31977 0.39296 42 O -0.10883 -0.31877 0.39539 43 O -0.00001 -0.00133 1.40096 44 O 0.00002 0.01461 1.39486 45 O -0.00002 -0.02107 1.38815 46 Ru 0.00007 -0.00305 1.60154 47 Ru 0.00018 0.09095 -2.42438 48 Ru -0.00001 -0.00052 0.16286 49 Ru -0.00037 0.04098 -0.27899 50 Ru -0.00036 -0.23905 0.09038 51 Ru 0.00137 0.00085 -0.01813 52 Ru -0.00223 0.04920 -0.24124 53 Ru -0.00200 0.00836 -0.02416 54 Ru 0.00001 -0.01229 1.69405 55 Ru 0.00000 0.01259 -2.42629 56 Ru 0.00017 -0.07586 0.35040 57 Ru -0.00012 -0.02009 -0.31199 58 Ru 0.00127 0.27989 0.07047 59 Ru -0.00043 -0.02409 -0.00195 60 Ru 0.00340 -0.82729 -1.06769 61 Ru -0.00002 0.01162 1.69021 62 Ru -0.00013 -0.09114 -2.41082 63 Ru 0.00000 0.06386 0.36236 64 Ru 0.00018 -0.01308 -0.29040 65 Ru 0.00002 -0.01658 -0.15376 66 Ru 0.00143 -0.00197 0.02677 67 Ru -0.00186 0.88777 -1.05921 68 O -0.00028 -0.01454 0.20113 69 Ni -0.00048 -0.11568 -0.13438 70 Ni -0.00424 0.01125 -0.04896 71 O -0.00436 0.01765 0.09469 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197595 0.000129 20.147260 ( 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 -0.001228 0.027531 23.396634 ( 0.0000, 0.0000, 0.0000) 9 O 3.198028 -0.003010 22.762132 ( 0.0000, 0.0000, 0.0000) 10 O 1.243879 1.543863 21.421884 ( 0.0000, 0.0000, 0.0000) 11 O 5.151048 1.543625 21.421734 ( 0.0000, 0.0000, 0.0000) 12 O -0.000064 -0.034766 25.782884 ( 0.0000, 0.0000, 0.0000) 13 O 4.404459 1.551683 24.758807 ( 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 3.197681 3.100913 20.162568 ( 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 -0.002677 3.063409 23.397934 ( 0.0000, 0.0000, 0.0000) 23 O 3.197958 3.098845 22.585340 ( 0.0000, 0.0000, 0.0000) 24 O 1.234081 4.656623 21.417259 ( 0.0000, 0.0000, 0.0000) 25 O 5.161067 4.656900 21.416921 ( 0.0000, 0.0000, 0.0000) 26 O -0.001663 3.131154 25.826268 ( 0.0000, 0.0000, 0.0000) 27 O 4.450311 4.706761 24.708846 ( 0.0000, 0.0000, 0.0000) 28 O 1.944488 4.705939 24.707755 ( 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 3.197640 6.223914 20.162916 ( 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 -0.000311 6.246679 23.389651 ( 0.0000, 0.0000, 0.0000) 38 O 3.197949 6.229469 22.573861 ( 0.0000, 0.0000, 0.0000) 39 O 1.241752 7.784723 21.420866 ( 0.0000, 0.0000, 0.0000) 40 O 5.153510 7.784764 21.421006 ( 0.0000, 0.0000, 0.0000) 41 O 4.420713 7.739444 24.721534 ( 0.0000, 0.0000, 0.0000) 42 O 1.973511 7.738233 24.718165 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000190 -0.001991 21.444568 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197398 1.512307 21.457677 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195887 -0.004237 24.973004 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001643 1.555546 24.726497 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000382 3.102414 21.447369 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197680 4.660625 21.411171 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000486 4.727872 24.763660 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000062 6.222573 21.419644 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197569 7.816303 21.458825 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000256 7.706052 24.735432 ( 0.0000, 0.0000, 0.0000) 68 O 3.188528 -0.055321 26.666799 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197511 6.202297 24.542774 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197078 3.142091 24.545153 ( 0.0000, 0.0000, 1.1000) 71 O 1.987158 1.550635 24.747003 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:38:03 -2.24 +inf -512.335797 3 1 +3.0104 iter: 2 01:38:58 -2.02 -1.98 -532.683911 4 1 +1.4649 iter: 3 01:39:54 -2.31 -1.43 -510.389984 4 1 +3.4154 iter: 4 01:40:49 -3.23 -2.52 -510.275637 3 1 +3.7617 iter: 5 01:41:45 -3.75 -2.76 -510.249509 3 1 +4.0849 iter: 6 01:42:40 -4.17 -2.96 -510.239695 3 1 +4.1557 iter: 7 01:43:36 -4.18 -3.06 -510.271819 2 1 +4.2129 iter: 8 01:44:31 -4.17 -2.92 -510.273446 3 1 +4.7350 iter: 9 01:45:27 -4.16 -3.20 -510.240199 3 1 +4.0214 iter: 10 01:46:22 -4.35 -3.18 -510.262287 2 1 +4.3830 iter: 11 01:47:18 -4.02 -3.21 -510.314423 2 1 +5.1513 iter: 12 01:48:13 -3.89 -2.87 -510.249307 3 1 +4.0271 iter: 13 01:49:09 -4.09 -3.22 -510.249805 2 1 +3.7162 iter: 14 01:50:04 -4.41 -3.18 -510.262818 2 1 +3.6828 iter: 15 01:50:59 -4.36 -3.19 -510.277697 2 1 +3.6896 iter: 16 01:51:55 -4.66 -3.21 -510.298530 2 1 +3.9262 iter: 17 01:52:51 -4.68 -2.90 -510.284377 2 1 +3.6700 iter: 18 01:53:46 -4.40 -3.20 -510.299979 2 1 +3.4706 iter: 19 01:54:41 -4.02 -3.11 -510.321233 3 1 +3.3717 iter: 20 01:55:37 -4.72 -3.04 -510.326853 2 1 +3.4133 iter: 21 01:56:33 -4.47 -3.03 -510.348111 3 1 +3.8386 iter: 22 01:57:28 -4.43 -2.82 -510.310376 2 1 +3.4063 iter: 23 01:58:24 -4.60 -3.00 -510.295826 2 1 +3.5404 iter: 24 01:59:19 -4.70 -3.20 -510.292883 2 1 +3.5717 iter: 25 02:00:15 -4.71 -3.24 -510.293437 2 1 +3.7484 iter: 26 02:01:10 -4.87 -3.16 -510.295881 3 1 +3.4690 iter: 27 02:02:06 -4.78 -3.07 -510.286420 2 1 +3.6714 iter: 28 02:03:01 -4.79 -3.37 -510.285090 2 1 +3.6834 iter: 29 02:03:57 -5.06 -3.39 -510.286264 2 1 +3.7963 iter: 30 02:04:52 -4.71 -3.41 -510.288704 2 1 +4.1032 iter: 31 02:05:48 -4.82 -3.30 -510.285469 2 1 +3.7192 iter: 32 02:06:43 -4.44 -3.47 -510.285132 2 1 +3.3363 iter: 33 02:07:39 -4.15 -3.26 -510.287732 2 1 +4.1479 iter: 34 02:08:34 -3.73 -3.37 -510.269057 2 1 +3.0671 iter: 35 02:09:30 -3.22 -3.38 -510.332106 2 1 +5.3583 iter: 36 02:10:25 -3.01 -3.06 -510.266348 2 1 +2.7290 iter: 37 02:11:21 -2.77 -3.09 -510.140825 3 1 +0.9984 iter: 38 02:12:16 -2.99 -3.03 -510.289168 2 1 +3.4989 iter: 39 02:13:12 -3.34 -3.09 -510.283378 2 1 +3.7371 iter: 40 02:14:07 -3.83 -3.40 -510.283704 2 1 +3.9046 iter: 41 02:15:03 -4.75 -3.52 -510.283830 2 1 +3.7919 iter: 42 02:15:58 -4.96 -3.44 -510.283497 2 1 +3.8481 iter: 43 02:16:54 -5.14 -3.56 -510.283566 2 1 +3.9212 iter: 44 02:17:50 -5.00 -3.61 -510.284000 2 1 +4.0604 iter: 45 02:18:45 -4.33 -3.66 -510.289269 2 1 +4.6133 iter: 46 02:19:41 -4.03 -3.40 -510.287127 3 1 +3.7699 iter: 47 02:20:37 -4.56 -3.62 -510.288095 2 1 +3.6868 iter: 48 02:21:33 -5.42 -3.45 -510.287331 2 1 +3.7658 iter: 49 02:22:28 -5.57 -3.63 -510.286166 2 1 +3.7924 iter: 50 02:23:24 -5.55 -3.47 -510.284071 2 1 +3.8984 iter: 51 02:24:19 -5.94 -3.81 -510.283513 2 1 +3.8688 iter: 52 02:25:15 -5.02 -3.85 -510.285408 2 1 +4.1632 iter: 53 02:26:11 -4.44 -3.58 -510.280649 2 1 +3.6490 iter: 54 02:27:06 -4.40 -3.79 -510.284132 2 1 +4.0800 iter: 55 02:28:01 -5.25 -3.75 -510.284022 2 1 +4.0939 iter: 56 02:28:57 -5.18 -3.74 -510.285531 2 1 +4.2275 iter: 57 02:29:53 -4.19 -3.60 -510.279212 2 1 +3.5718 iter: 58 02:30:48 -4.34 -3.60 -510.282793 2 1 +4.0206 iter: 59 02:31:44 -4.63 -3.80 -510.285588 2 1 +4.1464 iter: 60 02:32:39 -5.52 -3.45 -510.283614 2 1 +4.0014 iter: 61 02:33:34 -5.08 -3.60 -510.284137 2 1 +3.8819 iter: 62 02:34:30 -5.57 -3.81 -510.283958 2 1 +3.9893 iter: 63 02:35:26 -5.10 -3.91 -510.284504 2 1 +4.2135 iter: 64 02:36:21 -4.38 -3.75 -510.284112 2 1 +3.6314 iter: 65 02:37:17 -5.49 -3.66 -510.284467 2 1 +3.6982 iter: 66 02:38:12 -5.03 -3.74 -510.284765 2 1 +3.9424 iter: 67 02:39:07 -4.79 -3.76 -510.284420 2 1 +4.1290 iter: 68 02:40:03 -5.45 -3.71 -510.284463 2 1 +4.0045 iter: 69 02:40:59 -5.50 -3.72 -510.284757 2 1 +4.0802 iter: 70 02:41:54 -5.55 -3.60 -510.284431 2 1 +4.1527 iter: 71 02:42:50 -5.72 -3.76 -510.284444 2 1 +4.2038 iter: 72 02:43:45 -5.76 -3.75 -510.284442 2 1 +4.1559 iter: 73 02:44:41 -5.27 -3.81 -510.285249 2 1 +4.1162 iter: 74 02:45:37 -5.38 -3.76 -510.286287 2 1 +4.1691 iter: 75 02:46:32 -5.40 -3.71 -510.286615 2 1 +4.2502 iter: 76 02:47:28 -4.94 -3.68 -510.286403 2 1 +4.0367 iter: 77 02:48:24 -5.39 -3.62 -510.287532 2 1 +3.9926 iter: 78 02:49:19 -5.62 -3.41 -510.285966 2 1 +4.0875 iter: 79 02:50:15 -5.64 -3.72 -510.285667 2 1 +4.1164 iter: 80 02:51:10 -6.11 -3.63 -510.285399 2 1 +4.1402 iter: 81 02:52:06 -5.79 -3.80 -510.285262 2 1 +4.2110 iter: 82 02:53:02 -5.14 -3.84 -510.286142 2 1 +4.0171 iter: 83 02:53:57 -5.00 -3.71 -510.286400 2 1 +3.9460 iter: 84 02:54:53 -5.48 -3.69 -510.285927 2 1 +4.0103 iter: 85 02:55:49 -5.47 -3.61 -510.288861 2 1 +4.1108 iter: 86 02:56:44 -5.54 -3.33 -510.285346 2 1 +4.1201 iter: 87 02:57:39 -5.35 -3.76 -510.285192 2 1 +4.2138 iter: 88 02:58:35 -4.72 -3.79 -510.286839 2 1 +3.9234 iter: 89 02:59:30 -5.26 -3.62 -510.286961 2 1 +3.9612 iter: 90 03:00:26 -5.38 -3.56 -510.286019 2 1 +4.0580 iter: 91 03:01:22 -5.83 -3.76 -510.286123 2 1 +4.0483 iter: 92 03:02:17 -5.53 -3.86 -510.287232 2 1 +4.0323 iter: 93 03:03:13 -5.42 -3.43 -510.286152 2 1 +4.1502 iter: 94 03:04:08 -5.58 -3.55 -510.284802 2 1 +4.1582 iter: 95 03:05:04 -5.75 -4.16 -510.284902 2 1 +4.2063 iter: 96 03:05:59 -5.82 -4.10 -510.285050 2 1 +4.1869 iter: 97 03:06:55 -4.84 -3.97 -510.284198 2 1 +4.3298 iter: 98 03:07:51 -5.39 -3.75 -510.284357 2 1 +4.3469 iter: 99 03:08:46 -5.55 -3.76 -510.284550 2 1 +4.3983 iter: 100 03:09:42 -6.11 -3.82 -510.284629 2 1 +4.3724 iter: 101 03:10:38 -5.55 -3.86 -510.285789 2 1 +4.3798 iter: 102 03:11:33 -5.60 -3.74 -510.285643 2 1 +4.4230 iter: 103 03:12:29 -6.00 -3.81 -510.285967 2 1 +4.3607 iter: 104 03:13:24 -5.39 -3.66 -510.287788 2 1 +4.5673 iter: 105 03:14:20 -4.81 -3.58 -510.286617 2 1 +4.1774 iter: 106 03:15:15 -4.74 -3.97 -510.287176 2 1 +4.0548 iter: 107 03:16:11 -5.67 -3.90 -510.285999 2 1 +4.0993 iter: 108 03:17:06 -5.60 -4.05 -510.286467 2 1 +4.0859 iter: 109 03:18:02 -5.39 -3.71 -510.285335 2 1 +4.1908 iter: 110 03:18:57 -5.27 -4.03 -510.286060 2 1 +4.0914 iter: 111 03:19:53 -4.75 -3.91 -510.287500 2 1 +3.9924 iter: 112 03:20:49 -4.62 -3.60 -510.285497 2 1 +4.1433 iter: 113 03:21:44 -5.63 -3.90 -510.285668 2 1 +4.1606 iter: 114 03:22:39 -5.51 -3.90 -510.285337 2 1 +4.2210 iter: 115 03:23:35 -5.31 -3.95 -510.286427 2 1 +4.0517 iter: 116 03:24:30 -5.26 -3.79 -510.288157 2 1 +3.9450 iter: 117 03:25:26 -5.61 -3.41 -510.286009 2 1 +4.0675 iter: 118 03:26:21 -5.73 -3.92 -510.285875 2 1 +4.0942 iter: 119 03:27:16 -6.07 -4.00 -510.285898 2 1 +4.0873 Converged after 119 iterations. Dipole moment: (-56.774974, -42.333078, -0.109684) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.040060) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000687) 1 O ( 0.000000, 0.000000, 0.004112) 2 O ( 0.000000, 0.000000, -0.003087) 3 O ( 0.000000, 0.000000, -0.003098) 4 O ( 0.000000, 0.000000, -0.017538) 5 O ( 0.000000, 0.000000, -0.003558) 6 O ( 0.000000, 0.000000, -0.001262) 7 O ( 0.000000, 0.000000, -0.001267) 8 O ( 0.000000, 0.000000, 0.023702) 9 O ( 0.000000, 0.000000, -0.006516) 10 O ( 0.000000, 0.000000, 0.005108) 11 O ( 0.000000, 0.000000, 0.005133) 12 O ( 0.000000, 0.000000, 0.054139) 13 O ( 0.000000, 0.000000, 0.034135) 14 O ( 0.000000, 0.000000, 0.007451) 15 O ( 0.000000, 0.000000, 0.006020) 16 O ( 0.000000, 0.000000, 0.015910) 17 O ( 0.000000, 0.000000, 0.015913) 18 O ( 0.000000, 0.000000, -0.006035) 19 O ( 0.000000, 0.000000, -0.001701) 20 O ( 0.000000, 0.000000, 0.001030) 21 O ( 0.000000, 0.000000, 0.001027) 22 O ( 0.000000, 0.000000, 0.013454) 23 O ( 0.000000, 0.000000, 0.073336) 24 O ( 0.000000, 0.000000, -0.004477) 25 O ( 0.000000, 0.000000, -0.004463) 26 O ( 0.000000, 0.000000, -0.004014) 27 O ( 0.000000, 0.000000, 0.073996) 28 O ( 0.000000, 0.000000, 0.073835) 29 O ( 0.000000, 0.000000, 0.008503) 30 O ( 0.000000, 0.000000, 0.008219) 31 O ( 0.000000, 0.000000, 0.003086) 32 O ( 0.000000, 0.000000, 0.003090) 33 O ( 0.000000, 0.000000, -0.005124) 34 O ( 0.000000, 0.000000, -0.003525) 35 O ( 0.000000, 0.000000, -0.000859) 36 O ( 0.000000, 0.000000, -0.000859) 37 O ( 0.000000, 0.000000, 0.029858) 38 O ( 0.000000, 0.000000, 0.071251) 39 O ( 0.000000, 0.000000, -0.003653) 40 O ( 0.000000, 0.000000, -0.003658) 41 O ( 0.000000, 0.000000, 0.068164) 42 O ( 0.000000, 0.000000, 0.068640) 43 O ( 0.000000, 0.000000, 0.140493) 44 O ( 0.000000, 0.000000, -0.020475) 45 O ( 0.000000, 0.000000, -0.075964) 46 Ru ( 0.000000, 0.000000, -0.311372) 47 Ru ( 0.000000, 0.000000, 0.727717) 48 Ru ( 0.000000, 0.000000, -0.073680) 49 Ru ( 0.000000, 0.000000, -0.002873) 50 Ru ( 0.000000, 0.000000, -0.008231) 51 Ru ( 0.000000, 0.000000, -0.105765) 52 Ru ( 0.000000, 0.000000, -0.046750) 53 Ru ( 0.000000, 0.000000, -0.556156) 54 Ru ( 0.000000, 0.000000, 0.170422) 55 Ru ( 0.000000, 0.000000, -0.936129) 56 Ru ( 0.000000, 0.000000, -0.006223) 57 Ru ( 0.000000, 0.000000, -0.020535) 58 Ru ( 0.000000, 0.000000, 0.037927) 59 Ru ( 0.000000, 0.000000, 0.027996) 60 Ru ( 0.000000, 0.000000, 0.493556) 61 Ru ( 0.000000, 0.000000, 0.342883) 62 Ru ( 0.000000, 0.000000, 0.349865) 63 Ru ( 0.000000, 0.000000, 0.016016) 64 Ru ( 0.000000, 0.000000, 0.011601) 65 Ru ( 0.000000, 0.000000, -0.131667) 66 Ru ( 0.000000, 0.000000, -0.013235) 67 Ru ( 0.000000, 0.000000, 0.988592) 68 O ( 0.000000, 0.000000, -0.048604) 69 Ni ( 0.000000, 0.000000, 0.910493) 70 Ni ( 0.000000, 0.000000, 1.144759) 71 O ( 0.000000, 0.000000, 0.033829) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +373.014547 Potential: -528.515948 External: +0.000000 XC: -377.449237 Entropy (-ST): -0.383635 Local: +22.856558 -------------------------- Free energy: -510.477716 Extrapolated: -510.285898 Dipole-layer corrected work functions: 5.658821, 5.991593 eV Spin contamination: 2.937210 electrons Fermi level: -5.82521 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.96951 0.31572 -5.78969 0.10984 0 335 -5.96148 0.31284 -5.76555 0.07756 0 336 -5.84538 0.19984 -5.73883 0.05030 0 337 -5.81295 0.14634 -5.69037 0.02106 1 334 -5.96287 0.31337 -5.79605 0.11941 1 335 -5.92332 0.29226 -5.73814 0.04972 1 336 -5.90640 0.27844 -5.66244 0.01238 1 337 -5.86982 0.23645 -5.64845 0.00944 No gap Forces in eV/Ang: 0 O -0.00002 -0.00782 -0.26057 1 O 0.00007 0.00883 0.35433 2 O -0.49179 0.01013 -0.68296 3 O 0.49164 0.01011 -0.68301 4 O -0.00022 -0.00817 -0.00662 5 O 0.00016 0.09583 0.51190 6 O 0.02364 0.01536 -0.08575 7 O -0.02367 0.01547 -0.08559 8 O -0.00351 0.01062 -0.25840 9 O 0.00310 -0.01504 0.04163 10 O 0.04630 -0.00966 0.02691 11 O -0.04686 -0.00955 0.02530 12 O 0.00061 -0.13523 0.06131 13 O 0.04949 0.03062 0.02701 14 O 0.00005 0.00981 -0.32427 15 O -0.00006 0.00178 0.57088 16 O -0.57059 -0.00000 -0.68783 17 O 0.57062 -0.00008 -0.68787 18 O -0.00066 -0.00470 -0.04286 19 O 0.00023 -0.15952 0.52981 20 O -0.04854 0.00331 -0.05257 21 O 0.04852 0.00325 -0.05258 22 O -0.00317 0.08207 -0.31610 23 O 0.00005 0.04162 0.04197 24 O 0.01565 0.06328 0.01545 25 O -0.01559 0.06394 0.01365 26 O 0.00151 0.11107 0.03858 27 O 0.09670 0.29065 0.47463 28 O -0.10281 0.29388 0.47388 29 O -0.00004 -0.01651 -0.31963 30 O 0.00000 0.00001 0.42567 31 O -0.37910 -0.00732 -0.67895 32 O 0.37920 -0.00738 -0.67894 33 O -0.00039 0.00184 -0.01241 34 O 0.00009 0.04805 0.42259 35 O 0.01387 -0.01494 -0.08831 36 O -0.01405 -0.01498 -0.08844 37 O -0.00232 -0.07003 0.47998 38 O -0.00063 0.00282 -0.01674 39 O 0.00353 -0.04666 0.00662 40 O -0.00379 -0.04811 0.00334 41 O 0.07605 -0.25386 0.33401 42 O -0.08404 -0.25471 0.33488 43 O 0.00000 0.11688 1.52591 44 O 0.00003 0.11230 1.31809 45 O 0.00000 -0.23682 1.39304 46 Ru 0.00006 -0.01487 1.61560 47 Ru 0.00013 0.13982 -2.41696 48 Ru -0.00004 0.00251 0.15815 49 Ru -0.00037 0.02252 -0.27074 50 Ru -0.00051 -0.11160 -0.00674 51 Ru 0.00120 -0.00573 -0.01010 52 Ru 0.00049 0.00206 0.06762 53 Ru -0.00012 -0.00451 0.02791 54 Ru 0.00001 -0.03266 1.69666 55 Ru -0.00001 -0.02502 -2.61179 56 Ru 0.00016 -0.05131 0.38221 57 Ru -0.00012 -0.02493 -0.30938 58 Ru 0.00067 0.13096 -0.02962 59 Ru -0.00009 -0.00611 -0.00248 60 Ru 0.00184 -0.74662 -0.89315 61 Ru -0.00002 0.04085 1.65905 62 Ru -0.00018 -0.11188 -2.15623 63 Ru -0.00000 0.03278 0.37346 64 Ru 0.00019 0.00913 -0.28701 65 Ru -0.00006 -0.01080 -0.07049 66 Ru 0.00118 0.00154 0.02569 67 Ru -0.00173 0.66729 -0.78236 68 O 0.00188 -0.00115 -0.04415 69 Ni -0.00018 -0.04821 -0.09551 70 Ni -0.00249 0.05981 -0.04313 71 O -0.01599 0.02869 0.08766 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197587 -0.000106 20.146954 ( 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 -0.001358 0.027869 23.387310 ( 0.0000, 0.0000, 0.0000) 9 O 3.198134 -0.003466 22.763420 ( 0.0000, 0.0000, 0.0000) 10 O 1.245645 1.543538 21.422784 ( 0.0000, 0.0000, 0.0000) 11 O 5.149261 1.543305 21.422582 ( 0.0000, 0.0000, 0.0000) 12 O -0.000042 -0.040009 25.785572 ( 0.0000, 0.0000, 0.0000) 13 O 4.406097 1.552688 24.759753 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197659 3.100814 20.161153 ( 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 -0.002787 3.065955 23.386736 ( 0.0000, 0.0000, 0.0000) 23 O 3.197962 3.100271 22.586677 ( 0.0000, 0.0000, 0.0000) 24 O 1.234653 4.658637 21.417754 ( 0.0000, 0.0000, 0.0000) 25 O 5.160497 4.658936 21.417356 ( 0.0000, 0.0000, 0.0000) 26 O -0.001619 3.135351 25.827980 ( 0.0000, 0.0000, 0.0000) 27 O 4.453424 4.717029 24.724892 ( 0.0000, 0.0000, 0.0000) 28 O 1.941159 4.716303 24.723767 ( 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 3.197627 6.223913 20.162508 ( 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 -0.000391 6.244101 23.407524 ( 0.0000, 0.0000, 0.0000) 38 O 3.197927 6.229576 22.573293 ( 0.0000, 0.0000, 0.0000) 39 O 1.241934 7.783268 21.421044 ( 0.0000, 0.0000, 0.0000) 40 O 5.153318 7.783261 21.421072 ( 0.0000, 0.0000, 0.0000) 41 O 4.423412 7.730612 24.733036 ( 0.0000, 0.0000, 0.0000) 42 O 1.970574 7.729380 24.729702 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000206 -0.006298 21.444759 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197439 1.512143 21.457302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195892 -0.003964 24.973949 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001655 1.555449 24.727212 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000357 3.107466 21.446803 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197676 4.660342 21.411090 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000418 4.702383 24.732833 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000064 6.222185 21.416911 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197610 7.816340 21.459695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000315 7.729472 24.707895 ( 0.0000, 0.0000, 0.0000) 68 O 3.188582 -0.055418 26.666370 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197503 6.200383 24.539390 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196987 3.143895 24.543676 ( 0.0000, 0.0000, 1.1000) 71 O 1.986670 1.551553 24.749986 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:29:24 -1.73 +inf -512.802790 3 1 +4.9864 iter: 2 03:30:19 -1.81 -1.90 -540.278916 3 1 +4.6414 iter: 3 03:31:16 -2.12 -1.40 -510.682347 4 1 +4.4669 iter: 4 03:32:11 -2.80 -2.38 -510.543448 3 1 +4.6438 iter: 5 03:33:07 -2.94 -2.61 -510.460786 2 1 +5.3523 iter: 6 03:34:03 -3.77 -2.72 -510.510151 2 1 +4.7843 iter: 7 03:34:58 -3.74 -2.64 -510.439878 3 1 +5.3693 iter: 8 03:35:54 -3.91 -2.88 -510.435585 3 1 +5.4345 iter: 9 03:36:49 -3.74 -2.91 -510.460555 3 1 +5.8221 iter: 10 03:37:45 -3.45 -2.96 -510.484274 3 1 +6.0249 iter: 11 03:38:40 -4.11 -2.97 -510.491747 2 1 +6.1670 iter: 12 03:39:36 -4.16 -2.94 -510.481264 3 1 +6.0733 iter: 13 03:40:32 -4.30 -3.09 -510.482641 3 1 +6.0744 iter: 14 03:41:27 -4.14 -3.14 -510.492412 2 1 +6.0415 iter: 15 03:42:23 -4.20 -3.15 -510.500252 2 1 +6.1156 iter: 16 03:43:19 -5.03 -3.10 -510.492346 2 1 +6.0491 iter: 17 03:44:15 -4.73 -3.21 -510.489985 2 1 +6.0272 iter: 18 03:45:10 -4.62 -3.33 -510.491779 2 1 +5.9864 iter: 19 03:46:05 -4.62 -3.38 -510.498330 2 1 +5.9832 iter: 20 03:47:01 -4.84 -3.29 -510.490796 2 1 +5.9867 iter: 21 03:47:57 -5.38 -3.46 -510.491038 2 1 +5.9964 iter: 22 03:48:52 -5.44 -3.52 -510.490955 2 1 +5.9719 iter: 23 03:49:48 -5.08 -3.58 -510.494173 2 1 +5.8731 iter: 24 03:50:43 -5.21 -3.46 -510.495582 2 1 +5.8910 iter: 25 03:51:39 -5.66 -3.61 -510.495862 2 1 +5.8745 iter: 26 03:52:34 -4.60 -3.62 -510.503547 2 1 +5.6706 iter: 27 03:53:30 -4.71 -3.52 -510.509270 2 1 +5.6049 iter: 28 03:54:25 -4.73 -3.43 -510.513550 2 1 +5.5632 iter: 29 03:55:21 -4.88 -3.37 -510.518412 2 1 +5.5370 iter: 30 03:56:17 -4.70 -3.28 -510.520043 2 1 +5.3928 iter: 31 03:57:12 -5.29 -3.18 -510.520085 2 1 +5.3935 iter: 32 03:58:07 -4.73 -3.20 -510.518547 3 1 +5.3507 iter: 33 03:59:03 -4.84 -3.22 -510.515771 2 1 +5.3738 iter: 34 03:59:59 -5.16 -3.41 -510.515635 2 1 +5.3333 iter: 35 04:00:54 -5.17 -3.38 -510.515146 2 1 +5.3392 iter: 36 04:01:49 -5.23 -3.49 -510.514738 2 1 +5.3220 iter: 37 04:02:45 -5.24 -3.57 -510.515517 2 1 +5.3261 iter: 38 04:03:41 -5.44 -3.58 -510.515021 2 1 +5.2966 iter: 39 04:04:36 -5.63 -3.71 -510.515307 2 1 +5.2851 iter: 40 04:05:32 -5.50 -3.74 -510.515579 2 1 +5.2490 iter: 41 04:06:34 -5.46 -3.78 -510.515944 2 1 +5.2227 iter: 42 04:07:29 -5.55 -3.79 -510.516259 2 1 +5.1817 iter: 43 04:08:25 -5.66 -3.77 -510.516481 2 1 +5.1565 iter: 44 04:09:21 -5.56 -3.73 -510.516778 2 1 +5.1072 iter: 45 04:10:16 -6.38 -3.72 -510.516738 2 1 +5.1152 iter: 46 04:11:12 -6.07 -3.68 -510.516872 2 1 +5.1059 iter: 47 04:12:07 -6.32 -3.72 -510.516898 2 1 +5.1092 iter: 48 04:13:03 -5.96 -3.73 -510.516779 2 1 +5.1025 iter: 49 04:13:59 -6.04 -3.83 -510.516682 2 1 +5.0987 iter: 50 04:14:54 -6.16 -3.86 -510.516581 2 1 +5.0926 iter: 51 04:15:50 -6.37 -3.92 -510.516665 2 1 +5.0972 iter: 52 04:16:45 -6.56 -3.94 -510.516529 2 1 +5.0868 iter: 53 04:17:41 -6.52 -3.93 -510.516553 2 1 +5.0933 iter: 54 04:18:36 -6.44 -4.06 -510.516536 2 1 +5.0927 Converged after 54 iterations. Dipole moment: (-56.696944, -41.467516, -0.120375) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.093380) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.007665) 1 O ( 0.000000, 0.000000, 0.029617) 2 O ( 0.000000, 0.000000, -0.023769) 3 O ( 0.000000, 0.000000, -0.023780) 4 O ( 0.000000, 0.000000, -0.020651) 5 O ( 0.000000, 0.000000, 0.005215) 6 O ( 0.000000, 0.000000, 0.000396) 7 O ( 0.000000, 0.000000, 0.000388) 8 O ( 0.000000, 0.000000, 0.001554) 9 O ( 0.000000, 0.000000, -0.008612) 10 O ( 0.000000, 0.000000, -0.001348) 11 O ( 0.000000, 0.000000, -0.001420) 12 O ( 0.000000, 0.000000, 0.157171) 13 O ( 0.000000, 0.000000, 0.066055) 14 O ( 0.000000, 0.000000, -0.006367) 15 O ( 0.000000, 0.000000, 0.028428) 16 O ( 0.000000, 0.000000, -0.023807) 17 O ( 0.000000, 0.000000, -0.023808) 18 O ( 0.000000, 0.000000, -0.007430) 19 O ( 0.000000, 0.000000, 0.004993) 20 O ( 0.000000, 0.000000, -0.000532) 21 O ( 0.000000, 0.000000, -0.000529) 22 O ( 0.000000, 0.000000, -0.010917) 23 O ( 0.000000, 0.000000, 0.073954) 24 O ( 0.000000, 0.000000, -0.003304) 25 O ( 0.000000, 0.000000, -0.003380) 26 O ( 0.000000, 0.000000, 0.104358) 27 O ( 0.000000, 0.000000, 0.033440) 28 O ( 0.000000, 0.000000, 0.033349) 29 O ( 0.000000, 0.000000, -0.011145) 30 O ( 0.000000, 0.000000, 0.027805) 31 O ( 0.000000, 0.000000, -0.023113) 32 O ( 0.000000, 0.000000, -0.023109) 33 O ( 0.000000, 0.000000, -0.006213) 34 O ( 0.000000, 0.000000, 0.003127) 35 O ( 0.000000, 0.000000, -0.000892) 36 O ( 0.000000, 0.000000, -0.000896) 37 O ( 0.000000, 0.000000, 0.006378) 38 O ( 0.000000, 0.000000, 0.065509) 39 O ( 0.000000, 0.000000, -0.003908) 40 O ( 0.000000, 0.000000, -0.003938) 41 O ( 0.000000, 0.000000, 0.062433) 42 O ( 0.000000, 0.000000, 0.062905) 43 O ( 0.000000, 0.000000, 0.161269) 44 O ( 0.000000, 0.000000, 0.165738) 45 O ( 0.000000, 0.000000, 0.162059) 46 Ru ( 0.000000, 0.000000, -0.325314) 47 Ru ( 0.000000, 0.000000, 0.674045) 48 Ru ( 0.000000, 0.000000, -0.104724) 49 Ru ( 0.000000, 0.000000, 0.099401) 50 Ru ( 0.000000, 0.000000, -0.160827) 51 Ru ( 0.000000, 0.000000, -0.064886) 52 Ru ( 0.000000, 0.000000, -0.059056) 53 Ru ( 0.000000, 0.000000, 0.598998) 54 Ru ( 0.000000, 0.000000, -0.337567) 55 Ru ( 0.000000, 0.000000, 0.654276) 56 Ru ( 0.000000, 0.000000, -0.087761) 57 Ru ( 0.000000, 0.000000, 0.029638) 58 Ru ( 0.000000, 0.000000, -0.025563) 59 Ru ( 0.000000, 0.000000, -0.033413) 60 Ru ( 0.000000, 0.000000, -0.240940) 61 Ru ( 0.000000, 0.000000, -0.330315) 62 Ru ( 0.000000, 0.000000, 0.665881) 63 Ru ( 0.000000, 0.000000, -0.081578) 64 Ru ( 0.000000, 0.000000, 0.058834) 65 Ru ( 0.000000, 0.000000, -0.029032) 66 Ru ( 0.000000, 0.000000, -0.052809) 67 Ru ( 0.000000, 0.000000, 0.519407) 68 O ( 0.000000, 0.000000, -0.050994) 69 Ni ( 0.000000, 0.000000, 0.987043) 70 Ni ( 0.000000, 0.000000, 1.182410) 71 O ( 0.000000, 0.000000, 0.066289) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +377.357949 Potential: -532.113189 External: +0.000000 XC: -378.393121 Entropy (-ST): -0.338216 Local: +22.800933 -------------------------- Free energy: -510.685644 Extrapolated: -510.516536 Dipole-layer corrected work functions: 5.629042, 5.994249 eV Spin contamination: 2.581645 electrons Fermi level: -5.81165 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.99602 0.32519 -5.74289 0.06726 0 335 -5.97817 0.32182 -5.71182 0.03986 0 336 -5.92891 0.30419 -5.66218 0.01597 0 337 -5.85626 0.23645 -5.64820 0.01222 1 334 -5.96941 0.31970 -5.74507 0.06963 1 335 -5.93220 0.30589 -5.68109 0.02281 1 336 -5.92032 0.29928 -5.65173 0.01308 1 337 -5.86557 0.24873 -5.60940 0.00574 No gap Forces in eV/Ang: 0 O -0.00002 -0.00899 -0.27875 1 O 0.00009 -0.00069 0.39923 2 O -0.46136 -0.00915 -0.67199 3 O 0.46125 -0.00918 -0.67204 4 O -0.00009 -0.02699 -0.04000 5 O 0.00022 0.09841 0.51288 6 O 0.02332 0.01735 -0.10313 7 O -0.02335 0.01741 -0.10302 8 O 0.00182 -0.16584 -0.07985 9 O 0.00199 -0.04573 0.08142 10 O 0.03444 -0.00488 0.01651 11 O -0.03418 -0.00483 0.01452 12 O 0.00065 0.21934 0.16766 13 O 0.01101 0.01597 0.01459 14 O 0.00005 0.01041 -0.31318 15 O -0.00003 0.01807 0.36456 16 O -0.45484 -0.00617 -0.67262 17 O 0.45488 -0.00622 -0.67261 18 O -0.00040 0.02955 0.03671 19 O 0.00035 -0.16680 0.53059 20 O -0.05390 0.00602 -0.06866 21 O 0.05379 0.00598 -0.06868 22 O 0.00357 0.48738 -0.02483 23 O -0.00068 0.04172 0.02762 24 O 0.00680 0.08909 0.00368 25 O -0.00688 0.08982 0.00187 26 O 0.00357 -0.11913 0.16842 27 O 0.33410 0.02062 0.36831 28 O -0.33865 0.01921 0.37153 29 O -0.00005 -0.01009 -0.33767 30 O -0.00000 -0.01272 0.33855 31 O -0.46986 0.01526 -0.67361 32 O 0.46992 0.01523 -0.67360 33 O -0.00042 -0.02181 0.04517 34 O 0.00023 0.04603 0.36647 35 O 0.01776 -0.02022 -0.09768 36 O -0.01792 -0.02027 -0.09782 37 O -0.00328 -0.01483 0.09514 38 O -0.00034 -0.01633 -0.02260 39 O -0.01025 -0.08104 0.01043 40 O 0.01075 -0.08251 0.00772 41 O 0.25203 -0.11035 0.30947 42 O -0.25839 -0.10390 0.30952 43 O 0.00004 -0.00646 1.64206 44 O -0.00001 -0.00089 1.64631 45 O -0.00002 0.00651 1.65064 46 Ru 0.00006 -0.01203 1.60800 47 Ru 0.00009 -0.00069 -2.53349 48 Ru -0.00012 0.00426 0.18797 49 Ru -0.00040 0.03606 -0.25665 50 Ru -0.00058 0.01575 -0.09894 51 Ru 0.00057 -0.03565 -0.00287 52 Ru 0.00649 0.01632 0.07262 53 Ru 0.00465 -0.16761 0.16267 54 Ru 0.00003 0.02078 1.64266 55 Ru -0.00002 0.00292 -2.49885 56 Ru 0.00013 -0.09349 0.32350 57 Ru -0.00004 -0.02156 -0.28946 58 Ru 0.00002 0.00110 -0.16920 59 Ru 0.00014 0.00916 -0.03895 60 Ru -0.00183 -1.07305 -1.00616 61 Ru -0.00002 -0.00764 1.64549 62 Ru -0.00010 -0.00161 -2.53311 63 Ru -0.00007 0.07393 0.33248 64 Ru 0.00018 -0.00963 -0.28087 65 Ru -0.00024 -0.00597 0.07650 66 Ru 0.00060 0.03195 -0.03309 67 Ru -0.00348 0.80154 -0.91999 68 O 0.00307 0.00093 0.00005 69 Ni -0.00064 0.11953 -0.06396 70 Ni 0.00047 0.08976 -0.00354 71 O 0.00706 0.02509 0.07188 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197580 -0.000395 20.146536 ( 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 -0.001467 0.027595 23.378789 ( 0.0000, 0.0000, 0.0000) 9 O 3.198235 -0.004011 22.764799 ( 0.0000, 0.0000, 0.0000) 10 O 1.247340 1.543239 21.423625 ( 0.0000, 0.0000, 0.0000) 11 O 5.147547 1.543010 21.423370 ( 0.0000, 0.0000, 0.0000) 12 O -0.000020 -0.043967 25.788604 ( 0.0000, 0.0000, 0.0000) 13 O 4.407559 1.553614 24.760636 ( 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 3.197638 3.100839 20.160049 ( 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 -0.002871 3.069790 23.376781 ( 0.0000, 0.0000, 0.0000) 23 O 3.197963 3.101661 22.587922 ( 0.0000, 0.0000, 0.0000) 24 O 1.235184 4.660674 21.418194 ( 0.0000, 0.0000, 0.0000) 25 O 5.159968 4.660995 21.417736 ( 0.0000, 0.0000, 0.0000) 26 O -0.001569 3.138694 25.830123 ( 0.0000, 0.0000, 0.0000) 27 O 4.457247 4.726144 24.740150 ( 0.0000, 0.0000, 0.0000) 28 O 1.937131 4.725496 24.739004 ( 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 3.197615 6.223826 20.162308 ( 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 -0.000471 6.241761 23.423759 ( 0.0000, 0.0000, 0.0000) 38 O 3.197908 6.229616 22.572720 ( 0.0000, 0.0000, 0.0000) 39 O 1.242070 7.781747 21.421225 ( 0.0000, 0.0000, 0.0000) 40 O 5.153174 7.781692 21.421148 ( 0.0000, 0.0000, 0.0000) 41 O 4.426648 7.722480 24.744166 ( 0.0000, 0.0000, 0.0000) 42 O 1.967114 7.721253 24.740865 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000223 -0.010106 21.444670 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197477 1.511883 21.456959 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195916 -0.003632 24.974768 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001651 1.554806 24.728346 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000334 3.111997 21.445816 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197672 4.660111 21.410887 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000363 4.676441 24.702386 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000066 6.221821 21.414720 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197648 7.816478 21.460342 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000378 7.752801 24.680526 ( 0.0000, 0.0000, 0.0000) 68 O 3.188638 -0.055510 26.666196 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197494 6.199065 24.536190 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196907 3.145735 24.542370 ( 0.0000, 0.0000, 1.1000) 71 O 1.986277 1.552430 24.752836 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:20:44 -1.78 +inf -510.814635 3 1 +4.9407 iter: 2 04:21:39 -2.59 -2.55 -511.137007 4 1 +5.0295 iter: 3 04:22:35 -3.12 -2.24 -510.694524 3 1 +4.9643 iter: 4 04:23:30 -3.74 -2.71 -510.641273 2 1 +5.0737 iter: 5 04:24:26 -4.05 -3.00 -510.635372 2 1 +5.0967 iter: 6 04:25:22 -4.22 -3.12 -510.637496 3 1 +5.1234 iter: 7 04:26:17 -4.52 -3.13 -510.642464 2 1 +5.0827 iter: 8 04:27:13 -4.41 -3.01 -510.632756 3 1 +5.1136 iter: 9 04:28:09 -4.40 -3.25 -510.631163 3 1 +5.1083 iter: 10 04:29:04 -4.66 -3.32 -510.631208 2 1 +5.0948 iter: 11 04:30:00 -4.66 -3.35 -510.635057 2 1 +5.0446 iter: 12 04:30:55 -4.89 -3.15 -510.630122 2 1 +5.0827 iter: 13 04:31:51 -4.86 -3.47 -510.629417 2 1 +5.0723 iter: 14 04:32:46 -4.74 -3.60 -510.629322 2 1 +5.0667 iter: 15 04:33:42 -5.08 -3.66 -510.629313 2 1 +5.0521 iter: 16 04:34:37 -5.57 -3.55 -510.630416 2 1 +5.0686 iter: 17 04:35:33 -5.57 -3.52 -510.629082 2 1 +5.0559 iter: 18 04:36:28 -5.62 -3.77 -510.629109 2 1 +5.0531 iter: 19 04:37:24 -5.79 -3.80 -510.629133 2 1 +5.0468 iter: 20 04:38:20 -6.12 -3.79 -510.630060 2 1 +5.0539 iter: 21 04:39:15 -5.98 -3.63 -510.629088 2 1 +5.0464 iter: 22 04:40:11 -5.94 -3.87 -510.629008 2 1 +5.0457 iter: 23 04:41:06 -5.73 -3.96 -510.628885 2 1 +5.0455 iter: 24 04:42:02 -5.58 -4.08 -510.629149 2 1 +5.0473 iter: 25 04:42:57 -6.36 -3.96 -510.628786 2 1 +5.0442 iter: 26 04:43:53 -6.27 -4.20 -510.628795 2 1 +5.0442 Converged after 26 iterations. Dipole moment: (-56.664659, -40.732324, -0.125321) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.044342) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.007460) 1 O ( 0.000000, 0.000000, 0.029612) 2 O ( 0.000000, 0.000000, -0.023521) 3 O ( 0.000000, 0.000000, -0.023534) 4 O ( 0.000000, 0.000000, -0.021511) 5 O ( 0.000000, 0.000000, 0.005464) 6 O ( 0.000000, 0.000000, 0.000483) 7 O ( 0.000000, 0.000000, 0.000476) 8 O ( 0.000000, 0.000000, -0.003624) 9 O ( 0.000000, 0.000000, -0.008539) 10 O ( 0.000000, 0.000000, -0.001061) 11 O ( 0.000000, 0.000000, -0.001122) 12 O ( 0.000000, 0.000000, 0.168907) 13 O ( 0.000000, 0.000000, 0.070260) 14 O ( 0.000000, 0.000000, -0.006864) 15 O ( 0.000000, 0.000000, 0.028179) 16 O ( 0.000000, 0.000000, -0.023264) 17 O ( 0.000000, 0.000000, -0.023264) 18 O ( 0.000000, 0.000000, -0.007784) 19 O ( 0.000000, 0.000000, 0.004341) 20 O ( 0.000000, 0.000000, -0.000640) 21 O ( 0.000000, 0.000000, -0.000637) 22 O ( 0.000000, 0.000000, -0.008896) 23 O ( 0.000000, 0.000000, 0.074200) 24 O ( 0.000000, 0.000000, -0.003242) 25 O ( 0.000000, 0.000000, -0.003315) 26 O ( 0.000000, 0.000000, 0.126678) 27 O ( 0.000000, 0.000000, 0.020835) 28 O ( 0.000000, 0.000000, 0.020785) 29 O ( 0.000000, 0.000000, -0.011446) 30 O ( 0.000000, 0.000000, 0.027704) 31 O ( 0.000000, 0.000000, -0.023000) 32 O ( 0.000000, 0.000000, -0.022999) 33 O ( 0.000000, 0.000000, -0.006626) 34 O ( 0.000000, 0.000000, 0.002419) 35 O ( 0.000000, 0.000000, -0.000829) 36 O ( 0.000000, 0.000000, -0.000832) 37 O ( 0.000000, 0.000000, 0.009692) 38 O ( 0.000000, 0.000000, 0.063326) 39 O ( 0.000000, 0.000000, -0.003001) 40 O ( 0.000000, 0.000000, -0.003041) 41 O ( 0.000000, 0.000000, 0.057341) 42 O ( 0.000000, 0.000000, 0.057777) 43 O ( 0.000000, 0.000000, 0.160856) 44 O ( 0.000000, 0.000000, 0.164395) 45 O ( 0.000000, 0.000000, 0.161567) 46 Ru ( 0.000000, 0.000000, -0.329209) 47 Ru ( 0.000000, 0.000000, 0.668381) 48 Ru ( 0.000000, 0.000000, -0.103223) 49 Ru ( 0.000000, 0.000000, 0.098934) 50 Ru ( 0.000000, 0.000000, -0.152550) 51 Ru ( 0.000000, 0.000000, -0.049571) 52 Ru ( 0.000000, 0.000000, -0.054763) 53 Ru ( 0.000000, 0.000000, 0.750332) 54 Ru ( 0.000000, 0.000000, -0.327005) 55 Ru ( 0.000000, 0.000000, 0.652291) 56 Ru ( 0.000000, 0.000000, -0.086970) 57 Ru ( 0.000000, 0.000000, 0.023311) 58 Ru ( 0.000000, 0.000000, -0.014304) 59 Ru ( 0.000000, 0.000000, -0.055740) 60 Ru ( 0.000000, 0.000000, -0.334686) 61 Ru ( 0.000000, 0.000000, -0.322172) 62 Ru ( 0.000000, 0.000000, 0.663451) 63 Ru ( 0.000000, 0.000000, -0.079675) 64 Ru ( 0.000000, 0.000000, 0.056372) 65 Ru ( 0.000000, 0.000000, -0.007628) 66 Ru ( 0.000000, 0.000000, -0.062349) 67 Ru ( 0.000000, 0.000000, 0.386918) 68 O ( 0.000000, 0.000000, -0.050158) 69 Ni ( 0.000000, 0.000000, 1.002805) 70 Ni ( 0.000000, 0.000000, 1.186598) 71 O ( 0.000000, 0.000000, 0.070454) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +381.415102 Potential: -535.397452 External: +0.000000 XC: -379.246897 Entropy (-ST): -0.330549 Local: +22.765726 -------------------------- Free energy: -510.794069 Extrapolated: -510.628795 Dipole-layer corrected work functions: 5.629293, 6.009507 eV Spin contamination: 2.630634 electrons Fermi level: -5.81940 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -5.99684 0.32401 -5.75604 0.07325 0 335 -5.98108 0.32069 -5.71822 0.03892 0 336 -5.94505 0.30835 -5.66861 0.01557 0 337 -5.87217 0.24726 -5.65965 0.01312 1 334 -5.98616 0.32187 -5.75833 0.07590 1 335 -5.95423 0.31227 -5.69506 0.02560 1 336 -5.93792 0.30485 -5.66096 0.01345 1 337 -5.87187 0.24689 -5.60663 0.00466 No gap Forces in eV/Ang: 0 O 0.00000 -0.01083 -0.27928 1 O 0.00010 0.00680 0.39615 2 O -0.46397 -0.00826 -0.67449 3 O 0.46388 -0.00829 -0.67452 4 O 0.00003 -0.03060 -0.02379 5 O 0.00024 0.07932 0.50457 6 O 0.02510 0.01581 -0.10466 7 O -0.02514 0.01588 -0.10462 8 O 0.00464 -0.20888 0.09127 9 O 0.00126 -0.06858 0.11537 10 O -0.03892 0.00562 0.01571 11 O 0.03995 0.00598 0.01393 12 O 0.00001 0.53639 0.11880 13 O -0.05060 0.00008 0.01062 14 O 0.00004 0.01123 -0.31054 15 O -0.00001 0.02307 0.35680 16 O -0.46672 -0.00299 -0.67622 17 O 0.46678 -0.00303 -0.67620 18 O -0.00009 0.02881 0.07971 19 O 0.00051 -0.14191 0.51681 20 O -0.05202 0.00733 -0.06530 21 O 0.05188 0.00729 -0.06533 22 O 0.00355 0.39528 0.18283 23 O -0.00130 0.03109 0.02557 24 O -0.00000 0.10534 0.00602 25 O 0.00011 0.10564 0.00438 26 O 0.00509 -0.44600 0.11353 27 O 0.30710 -0.18769 0.31201 28 O -0.30865 -0.19269 0.31086 29 O -0.00005 -0.00683 -0.33895 30 O 0.00002 -0.02589 0.33635 31 O -0.46832 0.01092 -0.67601 32 O 0.46836 0.01090 -0.67599 33 O -0.00035 -0.01614 0.05836 34 O 0.00032 0.04725 0.32283 35 O 0.01874 -0.01980 -0.09702 36 O -0.01889 -0.01986 -0.09720 37 O -0.00564 -0.02003 -0.37452 38 O -0.00011 -0.01959 0.00421 39 O -0.01515 -0.10411 0.02624 40 O 0.01636 -0.10514 0.02428 41 O 0.27756 0.06105 0.22572 42 O -0.27219 0.06944 0.23911 43 O 0.00004 -0.00330 1.63805 44 O -0.00002 0.00192 1.64456 45 O -0.00002 0.00042 1.64625 46 Ru 0.00005 -0.01043 1.61432 47 Ru 0.00007 0.00786 -2.53057 48 Ru -0.00018 0.00565 0.18591 49 Ru -0.00046 0.03713 -0.25358 50 Ru -0.00039 0.18866 -0.29008 51 Ru 0.00000 -0.02153 -0.01276 52 Ru 0.01221 -0.01406 0.09243 53 Ru 0.01155 -0.12296 0.37187 54 Ru 0.00003 0.01424 1.64985 55 Ru -0.00004 0.00528 -2.49860 56 Ru 0.00008 -0.09611 0.31643 57 Ru -0.00002 -0.03700 -0.28057 58 Ru -0.00072 -0.18702 -0.39268 59 Ru 0.00020 0.01860 -0.06841 60 Ru -0.00572 -0.75351 -0.74795 61 Ru -0.00001 -0.00241 1.64685 62 Ru -0.00009 -0.01206 -2.53354 63 Ru -0.00011 0.07551 0.33310 64 Ru 0.00015 0.00047 -0.27645 65 Ru 0.00001 0.01267 0.18768 66 Ru -0.00010 0.03231 -0.07535 67 Ru -0.00520 0.56315 -0.68992 68 O 0.00463 0.00109 0.03633 69 Ni -0.00089 0.18721 -0.04422 70 Ni 0.00336 0.18016 0.06853 71 O 0.04535 0.01797 0.05387 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197574 -0.000739 20.146469 ( 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 -0.001569 0.027113 23.370927 ( 0.0000, 0.0000, 0.0000) 9 O 3.198348 -0.005002 22.766987 ( 0.0000, 0.0000, 0.0000) 10 O 1.248038 1.543061 21.424682 ( 0.0000, 0.0000, 0.0000) 11 O 5.146838 1.542844 21.424368 ( 0.0000, 0.0000, 0.0000) 12 O -0.000006 -0.044045 25.791018 ( 0.0000, 0.0000, 0.0000) 13 O 4.408273 1.554488 24.761695 ( 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 3.197617 3.100726 20.159234 ( 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 -0.003002 3.070981 23.367443 ( 0.0000, 0.0000, 0.0000) 23 O 3.197954 3.103158 22.589455 ( 0.0000, 0.0000, 0.0000) 24 O 1.235742 4.663374 21.418825 ( 0.0000, 0.0000, 0.0000) 25 O 5.159415 4.663712 21.418297 ( 0.0000, 0.0000, 0.0000) 26 O -0.001487 3.137280 25.831198 ( 0.0000, 0.0000, 0.0000) 27 O 4.460413 4.734343 24.758186 ( 0.0000, 0.0000, 0.0000) 28 O 1.933765 4.733734 24.756910 ( 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 3.197601 6.223919 20.162093 ( 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 -0.000614 6.238527 23.436139 ( 0.0000, 0.0000, 0.0000) 38 O 3.197886 6.229680 22.572574 ( 0.0000, 0.0000, 0.0000) 39 O 1.242204 7.779578 21.421741 ( 0.0000, 0.0000, 0.0000) 40 O 5.153041 7.779474 21.421546 ( 0.0000, 0.0000, 0.0000) 41 O 4.430436 7.715297 24.756290 ( 0.0000, 0.0000, 0.0000) 42 O 1.963284 7.714087 24.753299 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000238 -0.011931 21.441188 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197515 1.511973 21.456306 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196034 -0.003856 24.975934 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001530 1.555578 24.733329 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000318 3.114432 21.440782 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197667 4.659942 21.410199 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000357 4.652259 24.670523 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000063 6.221723 21.413597 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197683 7.816528 21.460532 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000483 7.776273 24.651907 ( 0.0000, 0.0000, 0.0000) 68 O 3.188731 -0.055637 26.666698 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197480 6.198071 24.532503 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196854 3.149639 24.542042 ( 0.0000, 0.0000, 1.1000) 71 O 1.986475 1.553371 24.756043 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:46:01 -1.74 +inf -510.882404 4 1 +4.9526 iter: 2 04:46:57 -2.52 -2.54 -511.599079 3 1 +4.9597 iter: 3 04:47:52 -3.04 -2.10 -510.734798 3 1 +5.0516 iter: 4 04:48:48 -3.76 -2.82 -510.709921 2 1 +5.0928 iter: 5 04:49:43 -4.12 -3.03 -510.705674 2 1 +5.0982 iter: 6 04:50:39 -4.28 -3.16 -510.706936 2 1 +5.0887 iter: 7 04:51:34 -4.70 -3.16 -510.708132 2 1 +5.0742 iter: 8 04:52:29 -4.49 -3.09 -510.702591 2 1 +5.0783 iter: 9 04:53:25 -4.50 -3.26 -510.700740 2 1 +5.0734 iter: 10 04:54:21 -4.54 -3.37 -510.700524 2 1 +5.0566 iter: 11 04:55:16 -4.51 -3.42 -510.700550 2 1 +5.0340 iter: 12 04:56:12 -5.03 -3.37 -510.699617 2 1 +5.0392 iter: 13 04:57:07 -5.14 -3.60 -510.699477 2 1 +5.0307 iter: 14 04:58:03 -5.11 -3.61 -510.699547 2 1 +5.0254 iter: 15 04:58:58 -5.51 -3.67 -510.699579 2 1 +5.0201 iter: 16 04:59:54 -5.74 -3.58 -510.700260 2 1 +5.0217 iter: 17 05:00:50 -5.85 -3.64 -510.699564 2 1 +5.0193 iter: 18 05:01:45 -5.90 -3.78 -510.699567 2 1 +5.0171 iter: 19 05:02:41 -5.95 -3.81 -510.699517 2 1 +5.0115 iter: 20 05:03:36 -6.25 -3.79 -510.699913 2 1 +5.0117 iter: 21 05:04:32 -6.11 -3.78 -510.699471 2 1 +5.0107 iter: 22 05:05:27 -5.88 -3.89 -510.699431 2 1 +5.0100 iter: 23 05:06:23 -5.90 -3.98 -510.699337 2 1 +5.0103 iter: 24 05:07:19 -5.91 -4.03 -510.699786 2 1 +5.0098 iter: 25 05:08:14 -6.14 -3.86 -510.699264 2 1 +5.0098 iter: 26 05:09:09 -6.25 -4.15 -510.699266 2 1 +5.0095 Converged after 26 iterations. Dipole moment: (-56.632736, -40.373782, -0.131139) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.010051) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.007580) 1 O ( 0.000000, 0.000000, 0.029631) 2 O ( 0.000000, 0.000000, -0.023553) 3 O ( 0.000000, 0.000000, -0.023566) 4 O ( 0.000000, 0.000000, -0.022162) 5 O ( 0.000000, 0.000000, 0.005969) 6 O ( 0.000000, 0.000000, 0.000511) 7 O ( 0.000000, 0.000000, 0.000505) 8 O ( 0.000000, 0.000000, -0.006032) 9 O ( 0.000000, 0.000000, -0.008798) 10 O ( 0.000000, 0.000000, -0.000872) 11 O ( 0.000000, 0.000000, -0.000915) 12 O ( 0.000000, 0.000000, 0.169804) 13 O ( 0.000000, 0.000000, 0.072781) 14 O ( 0.000000, 0.000000, -0.007545) 15 O ( 0.000000, 0.000000, 0.027907) 16 O ( 0.000000, 0.000000, -0.023025) 17 O ( 0.000000, 0.000000, -0.023023) 18 O ( 0.000000, 0.000000, -0.007917) 19 O ( 0.000000, 0.000000, 0.003385) 20 O ( 0.000000, 0.000000, -0.000806) 21 O ( 0.000000, 0.000000, -0.000804) 22 O ( 0.000000, 0.000000, -0.002595) 23 O ( 0.000000, 0.000000, 0.073819) 24 O ( 0.000000, 0.000000, -0.002819) 25 O ( 0.000000, 0.000000, -0.002882) 26 O ( 0.000000, 0.000000, 0.144077) 27 O ( 0.000000, 0.000000, 0.015101) 28 O ( 0.000000, 0.000000, 0.015088) 29 O ( 0.000000, 0.000000, -0.011894) 30 O ( 0.000000, 0.000000, 0.027676) 31 O ( 0.000000, 0.000000, -0.023151) 32 O ( 0.000000, 0.000000, -0.023152) 33 O ( 0.000000, 0.000000, -0.006931) 34 O ( 0.000000, 0.000000, 0.001862) 35 O ( 0.000000, 0.000000, -0.000827) 36 O ( 0.000000, 0.000000, -0.000828) 37 O ( 0.000000, 0.000000, 0.011233) 38 O ( 0.000000, 0.000000, 0.061013) 39 O ( 0.000000, 0.000000, -0.001682) 40 O ( 0.000000, 0.000000, -0.001724) 41 O ( 0.000000, 0.000000, 0.050879) 42 O ( 0.000000, 0.000000, 0.051242) 43 O ( 0.000000, 0.000000, 0.161318) 44 O ( 0.000000, 0.000000, 0.163369) 45 O ( 0.000000, 0.000000, 0.161067) 46 Ru ( 0.000000, 0.000000, -0.331015) 47 Ru ( 0.000000, 0.000000, 0.666907) 48 Ru ( 0.000000, 0.000000, -0.102140) 49 Ru ( 0.000000, 0.000000, 0.095949) 50 Ru ( 0.000000, 0.000000, -0.138793) 51 Ru ( 0.000000, 0.000000, -0.035068) 52 Ru ( 0.000000, 0.000000, -0.050140) 53 Ru ( 0.000000, 0.000000, 0.862357) 54 Ru ( 0.000000, 0.000000, -0.323226) 55 Ru ( 0.000000, 0.000000, 0.649346) 56 Ru ( 0.000000, 0.000000, -0.086101) 57 Ru ( 0.000000, 0.000000, 0.017191) 58 Ru ( 0.000000, 0.000000, -0.013399) 59 Ru ( 0.000000, 0.000000, -0.070995) 60 Ru ( 0.000000, 0.000000, -0.367092) 61 Ru ( 0.000000, 0.000000, -0.319784) 62 Ru ( 0.000000, 0.000000, 0.662741) 63 Ru ( 0.000000, 0.000000, -0.078710) 64 Ru ( 0.000000, 0.000000, 0.051382) 65 Ru ( 0.000000, 0.000000, 0.021962) 66 Ru ( 0.000000, 0.000000, -0.073973) 67 Ru ( 0.000000, 0.000000, 0.248466) 68 O ( 0.000000, 0.000000, -0.049693) 69 Ni ( 0.000000, 0.000000, 1.012827) 70 Ni ( 0.000000, 0.000000, 1.189000) 71 O ( 0.000000, 0.000000, 0.072933) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +385.223574 Potential: -538.477898 External: +0.000000 XC: -380.013556 Entropy (-ST): -0.328638 Local: +22.732934 -------------------------- Free energy: -510.863585 Extrapolated: -510.699266 Dipole-layer corrected work functions: 5.630325, 6.028189 eV Spin contamination: 2.651619 electrons Fermi level: -5.82926 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.01023 0.32463 -5.76751 0.07511 0 335 -5.97940 0.31757 -5.72610 0.03758 0 336 -5.96135 0.31117 -5.67746 0.01528 0 337 -5.88559 0.25174 -5.67082 0.01345 1 334 -6.02639 0.32699 -5.77261 0.08121 1 335 -5.96079 0.31094 -5.70794 0.02706 1 336 -5.94537 0.30357 -5.67110 0.01353 1 337 -5.87861 0.24284 -5.60356 0.00361 No gap Forces in eV/Ang: 0 O 0.00003 -0.01243 -0.28288 1 O 0.00010 0.00767 0.39344 2 O -0.46370 -0.00878 -0.67580 3 O 0.46363 -0.00880 -0.67582 4 O 0.00017 -0.02811 -0.01382 5 O 0.00030 0.06888 0.46490 6 O 0.02877 0.01404 -0.10340 7 O -0.02880 0.01412 -0.10343 8 O 0.00497 -0.19777 0.20166 9 O 0.00090 -0.08849 0.12813 10 O -0.05832 0.01223 -0.00981 11 O 0.05989 0.01270 -0.01146 12 O -0.00050 0.74361 0.05750 13 O -0.09516 -0.01326 -0.00437 14 O 0.00004 0.01243 -0.31094 15 O 0.00000 0.02031 0.35650 16 O -0.46792 -0.00424 -0.67742 17 O 0.46800 -0.00427 -0.67741 18 O 0.00019 0.02704 0.10854 19 O 0.00074 -0.12370 0.46733 20 O -0.05151 0.00888 -0.06409 21 O 0.05135 0.00885 -0.06412 22 O 0.00441 0.32316 0.27235 23 O -0.00197 0.02187 0.02115 24 O -0.00757 0.09489 -0.00075 25 O 0.00779 0.09459 -0.00190 26 O 0.00492 -0.60344 0.05047 27 O 0.33840 -0.36251 0.13820 28 O -0.32911 -0.35933 0.14575 29 O -0.00005 -0.00293 -0.34379 30 O 0.00003 -0.02457 0.33547 31 O -0.46957 0.01234 -0.67687 32 O 0.46959 0.01231 -0.67685 33 O -0.00025 -0.01336 0.06040 34 O 0.00046 0.04904 0.28524 35 O 0.02040 -0.01968 -0.09738 36 O -0.02053 -0.01975 -0.09759 37 O -0.00383 -0.01004 -0.77656 38 O 0.00009 -0.02421 0.01753 39 O -0.02035 -0.09474 0.02878 40 O 0.02188 -0.09544 0.02742 41 O 0.32816 0.18689 0.08189 42 O -0.32668 0.19943 0.09305 43 O 0.00004 -0.00353 1.63651 44 O -0.00002 0.00022 1.64424 45 O -0.00001 0.00253 1.64554 46 Ru 0.00006 -0.01186 1.61431 47 Ru 0.00003 0.01122 -2.52935 48 Ru -0.00023 0.00547 0.18282 49 Ru -0.00052 0.03902 -0.26534 50 Ru -0.00033 0.26383 -0.37844 51 Ru -0.00033 -0.01544 0.01385 52 Ru 0.01541 0.02182 0.13651 53 Ru 0.01496 -0.12061 0.50055 54 Ru 0.00004 0.01848 1.65014 55 Ru -0.00007 0.00599 -2.49731 56 Ru 0.00003 -0.09681 0.30435 57 Ru -0.00004 -0.03961 -0.28634 58 Ru -0.00131 -0.27762 -0.49170 59 Ru 0.00021 0.02743 -0.06973 60 Ru -0.00762 -0.41615 -0.40656 61 Ru 0.00001 -0.00463 1.65001 62 Ru -0.00009 -0.01577 -2.53305 63 Ru -0.00014 0.07731 0.33041 64 Ru 0.00011 -0.00420 -0.28286 65 Ru 0.00006 0.01726 0.24170 66 Ru -0.00066 0.03945 -0.08714 67 Ru -0.00361 0.28678 -0.38814 68 O 0.00642 0.00445 0.04669 69 Ni -0.00100 0.21734 -0.03864 70 Ni 0.00550 0.21729 0.13767 71 O 0.07315 0.01085 0.01807 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197569 -0.001060 20.146815 ( 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 -0.001685 0.027084 23.364441 ( 0.0000, 0.0000, 0.0000) 9 O 3.198477 -0.006730 22.770030 ( 0.0000, 0.0000, 0.0000) 10 O 1.248056 1.543050 21.425369 ( 0.0000, 0.0000, 0.0000) 11 O 5.146822 1.542851 21.424988 ( 0.0000, 0.0000, 0.0000) 12 O -0.000005 -0.038402 25.791895 ( 0.0000, 0.0000, 0.0000) 13 O 4.407830 1.555182 24.762634 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197600 3.100442 20.158949 ( 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 -0.003161 3.068967 23.358516 ( 0.0000, 0.0000, 0.0000) 23 O 3.197927 3.104698 22.591243 ( 0.0000, 0.0000, 0.0000) 24 O 1.236227 4.666416 21.419473 ( 0.0000, 0.0000, 0.0000) 25 O 5.158941 4.666758 21.418874 ( 0.0000, 0.0000, 0.0000) 26 O -0.001389 3.130617 25.830293 ( 0.0000, 0.0000, 0.0000) 27 O 4.464190 4.739721 24.775902 ( 0.0000, 0.0000, 0.0000) 28 O 1.930021 4.739355 24.774646 ( 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 3.197587 6.224198 20.161785 ( 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 -0.000753 6.234637 23.439995 ( 0.0000, 0.0000, 0.0000) 38 O 3.197866 6.229683 22.572886 ( 0.0000, 0.0000, 0.0000) 39 O 1.242256 7.777145 21.422505 ( 0.0000, 0.0000, 0.0000) 40 O 5.153001 7.776992 21.422183 ( 0.0000, 0.0000, 0.0000) 41 O 4.435917 7.710131 24.767156 ( 0.0000, 0.0000, 0.0000) 42 O 1.957717 7.709034 24.764564 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000255 -0.011764 21.434027 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197552 1.512396 21.456088 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196268 -0.003450 24.978492 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001275 1.557298 24.743285 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000315 3.114558 21.431434 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197661 4.659957 21.409276 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000406 4.633756 24.641793 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000056 6.221802 21.413714 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197710 7.816677 21.460418 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000576 7.796427 24.626065 ( 0.0000, 0.0000, 0.0000) 68 O 3.188894 -0.055716 26.667658 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197460 6.197466 24.528158 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196848 3.155702 24.543612 ( 0.0000, 0.0000, 1.1000) 71 O 1.987538 1.554314 24.759021 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:11:19 -1.80 +inf -510.949886 4 1 +4.8348 iter: 2 05:12:14 -2.51 -2.48 -512.228642 3 1 +4.8886 iter: 3 05:13:10 -3.01 -1.98 -510.765389 3 1 +4.9883 iter: 4 05:14:05 -3.78 -2.85 -510.751329 2 1 +5.0238 iter: 5 05:15:01 -4.13 -3.02 -510.747222 3 1 +5.0347 iter: 6 05:15:57 -4.36 -3.19 -510.747633 3 1 +5.0258 iter: 7 05:16:52 -4.58 -3.25 -510.746208 2 1 +5.0178 iter: 8 05:17:48 -4.68 -3.26 -510.745698 3 1 +5.0196 iter: 9 05:18:44 -4.66 -3.30 -510.743516 2 1 +5.0165 iter: 10 05:19:39 -4.63 -3.43 -510.743485 2 1 +5.0069 iter: 11 05:20:35 -4.63 -3.50 -510.742683 2 1 +4.9990 iter: 12 05:21:31 -5.14 -3.58 -510.742950 2 1 +4.9903 iter: 13 05:22:27 -5.39 -3.65 -510.742727 2 1 +4.9833 iter: 14 05:23:22 -5.59 -3.60 -510.742752 2 1 +4.9769 iter: 15 05:24:18 -5.90 -3.71 -510.742680 2 1 +4.9719 iter: 16 05:25:14 -6.02 -3.69 -510.742936 2 1 +4.9661 iter: 17 05:26:09 -6.44 -3.81 -510.742752 2 1 +4.9667 iter: 18 05:27:05 -6.32 -3.81 -510.742880 2 1 +4.9638 iter: 19 05:28:01 -6.14 -3.88 -510.742708 2 1 +4.9673 iter: 20 05:28:57 -6.06 -3.92 -510.742936 2 1 +4.9673 iter: 21 05:29:52 -6.11 -3.92 -510.742598 2 1 +4.9662 iter: 22 05:30:48 -6.13 -4.01 -510.742708 2 1 +4.9638 Converged after 22 iterations. Dipole moment: (-56.612529, -40.673352, -0.133831) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.964859) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.007822) 1 O ( 0.000000, 0.000000, 0.030009) 2 O ( 0.000000, 0.000000, -0.023285) 3 O ( 0.000000, 0.000000, -0.023297) 4 O ( 0.000000, 0.000000, -0.022979) 5 O ( 0.000000, 0.000000, 0.006194) 6 O ( 0.000000, 0.000000, 0.000497) 7 O ( 0.000000, 0.000000, 0.000490) 8 O ( 0.000000, 0.000000, -0.006729) 9 O ( 0.000000, 0.000000, -0.008655) 10 O ( 0.000000, 0.000000, -0.001073) 11 O ( 0.000000, 0.000000, -0.001092) 12 O ( 0.000000, 0.000000, 0.167576) 13 O ( 0.000000, 0.000000, 0.073903) 14 O ( 0.000000, 0.000000, -0.008303) 15 O ( 0.000000, 0.000000, 0.027793) 16 O ( 0.000000, 0.000000, -0.022459) 17 O ( 0.000000, 0.000000, -0.022454) 18 O ( 0.000000, 0.000000, -0.008150) 19 O ( 0.000000, 0.000000, 0.002220) 20 O ( 0.000000, 0.000000, -0.000914) 21 O ( 0.000000, 0.000000, -0.000915) 22 O ( 0.000000, 0.000000, 0.003818) 23 O ( 0.000000, 0.000000, 0.073436) 24 O ( 0.000000, 0.000000, -0.002226) 25 O ( 0.000000, 0.000000, -0.002277) 26 O ( 0.000000, 0.000000, 0.157192) 27 O ( 0.000000, 0.000000, 0.011455) 28 O ( 0.000000, 0.000000, 0.011529) 29 O ( 0.000000, 0.000000, -0.012217) 30 O ( 0.000000, 0.000000, 0.027874) 31 O ( 0.000000, 0.000000, -0.023061) 32 O ( 0.000000, 0.000000, -0.023063) 33 O ( 0.000000, 0.000000, -0.007405) 34 O ( 0.000000, 0.000000, 0.001341) 35 O ( 0.000000, 0.000000, -0.000826) 36 O ( 0.000000, 0.000000, -0.000827) 37 O ( 0.000000, 0.000000, 0.011367) 38 O ( 0.000000, 0.000000, 0.058485) 39 O ( 0.000000, 0.000000, -0.000340) 40 O ( 0.000000, 0.000000, -0.000375) 41 O ( 0.000000, 0.000000, 0.043888) 42 O ( 0.000000, 0.000000, 0.044165) 43 O ( 0.000000, 0.000000, 0.161686) 44 O ( 0.000000, 0.000000, 0.161728) 45 O ( 0.000000, 0.000000, 0.160254) 46 Ru ( 0.000000, 0.000000, -0.328982) 47 Ru ( 0.000000, 0.000000, 0.665243) 48 Ru ( 0.000000, 0.000000, -0.100747) 49 Ru ( 0.000000, 0.000000, 0.088937) 50 Ru ( 0.000000, 0.000000, -0.124022) 51 Ru ( 0.000000, 0.000000, -0.021566) 52 Ru ( 0.000000, 0.000000, -0.047784) 53 Ru ( 0.000000, 0.000000, 0.958914) 54 Ru ( 0.000000, 0.000000, -0.314367) 55 Ru ( 0.000000, 0.000000, 0.642589) 56 Ru ( 0.000000, 0.000000, -0.084857) 57 Ru ( 0.000000, 0.000000, 0.012626) 58 Ru ( 0.000000, 0.000000, -0.016488) 59 Ru ( 0.000000, 0.000000, -0.085024) 60 Ru ( 0.000000, 0.000000, -0.399299) 61 Ru ( 0.000000, 0.000000, -0.312832) 62 Ru ( 0.000000, 0.000000, 0.663151) 63 Ru ( 0.000000, 0.000000, -0.078566) 64 Ru ( 0.000000, 0.000000, 0.044171) 65 Ru ( 0.000000, 0.000000, 0.051738) 66 Ru ( 0.000000, 0.000000, -0.085778) 67 Ru ( 0.000000, 0.000000, 0.118699) 68 O ( 0.000000, 0.000000, -0.049221) 69 Ni ( 0.000000, 0.000000, 1.020644) 70 Ni ( 0.000000, 0.000000, 1.191692) 71 O ( 0.000000, 0.000000, 0.074061) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +388.855697 Potential: -541.503531 External: +0.000000 XC: -380.659080 Entropy (-ST): -0.330978 Local: +22.729695 -------------------------- Free energy: -510.908197 Extrapolated: -510.742708 Dipole-layer corrected work functions: 5.631679, 6.037711 eV Spin contamination: 2.683205 electrons Fermi level: -5.83469 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02381 0.32591 -5.77365 0.07593 0 335 -5.97275 0.31351 -5.72983 0.03645 0 336 -5.96472 0.31030 -5.68198 0.01501 0 337 -5.89070 0.25134 -5.67671 0.01357 1 334 -6.03840 0.32776 -5.78303 0.08748 1 335 -5.96198 0.30910 -5.71644 0.02863 1 336 -5.94454 0.29999 -5.67667 0.01356 1 337 -5.87962 0.23688 -5.59982 0.00301 No gap Forces in eV/Ang: 0 O 0.00005 -0.01649 -0.28331 1 O 0.00011 0.00789 0.39254 2 O -0.46577 -0.00939 -0.67712 3 O 0.46571 -0.00940 -0.67712 4 O 0.00023 -0.01823 -0.00573 5 O 0.00046 0.06663 0.41184 6 O 0.03007 0.01198 -0.09923 7 O -0.03009 0.01207 -0.09933 8 O 0.01002 -0.22992 0.22090 9 O -0.00012 -0.11183 0.14610 10 O -0.04297 0.01083 -0.04794 11 O 0.04465 0.01127 -0.05016 12 O -0.00084 0.80112 0.07114 13 O -0.10091 -0.01983 -0.02349 14 O 0.00004 0.01534 -0.30877 15 O 0.00002 0.02004 0.35582 16 O -0.47064 -0.00518 -0.67845 17 O 0.47074 -0.00519 -0.67844 18 O 0.00032 0.02244 0.12364 19 O 0.00098 -0.11238 0.40617 20 O -0.05229 0.00962 -0.06282 21 O 0.05212 0.00959 -0.06285 22 O 0.01218 0.36859 0.31512 23 O -0.00261 0.02669 0.02950 24 O -0.01218 0.06885 -0.01534 25 O 0.01229 0.06780 -0.01654 26 O 0.00292 -0.62878 0.05944 27 O 0.32572 -0.44809 0.07291 28 O -0.32406 -0.45374 0.07231 29 O -0.00006 0.00167 -0.34708 30 O 0.00004 -0.02517 0.33518 31 O -0.47332 0.01362 -0.67764 32 O 0.47333 0.01359 -0.67761 33 O -0.00018 -0.01084 0.06018 34 O 0.00064 0.04953 0.25636 35 O 0.02078 -0.01862 -0.09793 36 O -0.02090 -0.01869 -0.09815 37 O -0.00216 0.00389 -0.95437 38 O 0.00015 -0.02770 0.03516 39 O -0.02332 -0.07347 0.02102 40 O 0.02464 -0.07418 0.01969 41 O 0.31287 0.27655 -0.00982 42 O -0.30452 0.29170 -0.01456 43 O 0.00004 -0.00383 1.63440 44 O -0.00002 -0.00073 1.64511 45 O -0.00000 0.00401 1.64456 46 Ru 0.00006 -0.01252 1.61678 47 Ru 0.00001 0.01329 -2.53204 48 Ru -0.00027 0.00602 0.18227 49 Ru -0.00062 0.03994 -0.28774 50 Ru -0.00003 0.25629 -0.34466 51 Ru -0.00093 -0.01880 0.06694 52 Ru 0.01395 0.07777 0.11812 53 Ru 0.01417 -0.15925 0.38772 54 Ru 0.00004 0.01932 1.65145 55 Ru -0.00009 0.00747 -2.49788 56 Ru 0.00002 -0.09805 0.29596 57 Ru -0.00009 -0.03664 -0.29970 58 Ru -0.00141 -0.28347 -0.44746 59 Ru 0.00014 0.03622 -0.03587 60 Ru -0.00613 -0.20030 -0.10521 61 Ru 0.00001 -0.00424 1.65371 62 Ru -0.00009 -0.01898 -2.53618 63 Ru -0.00013 0.07825 0.32440 64 Ru 0.00005 -0.01166 -0.29743 65 Ru 0.00009 0.01638 0.23831 66 Ru -0.00129 0.04069 -0.06341 67 Ru -0.00191 0.05500 -0.15124 68 O 0.00811 0.00264 0.09777 69 Ni -0.00075 0.21957 -0.03738 70 Ni 0.00669 0.20465 0.17929 71 O 0.07167 0.00511 -0.01841 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197567 -0.001214 20.147703 ( 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 -0.001688 0.026218 23.358606 ( 0.0000, 0.0000, 0.0000) 9 O 3.198609 -0.009839 22.774706 ( 0.0000, 0.0000, 0.0000) 10 O 1.247792 1.543121 21.425075 ( 0.0000, 0.0000, 0.0000) 11 O 5.147098 1.542949 21.424597 ( 0.0000, 0.0000, 0.0000) 12 O -0.000021 -0.026068 25.792310 ( 0.0000, 0.0000, 0.0000) 13 O 4.406371 1.555707 24.763208 ( 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 3.197585 3.099897 20.159412 ( 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 -0.003168 3.065949 23.350085 ( 0.0000, 0.0000, 0.0000) 23 O 3.197866 3.106644 22.593725 ( 0.0000, 0.0000, 0.0000) 24 O 1.236624 4.669675 21.419909 ( 0.0000, 0.0000, 0.0000) 25 O 5.158558 4.669995 21.419222 ( 0.0000, 0.0000, 0.0000) 26 O -0.001307 3.118063 25.828261 ( 0.0000, 0.0000, 0.0000) 27 O 4.468598 4.741774 24.795235 ( 0.0000, 0.0000, 0.0000) 28 O 1.925576 4.741549 24.793840 ( 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 3.197572 6.224715 20.161429 ( 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 -0.000888 6.230030 23.433996 ( 0.0000, 0.0000, 0.0000) 38 O 3.197844 6.229554 22.574031 ( 0.0000, 0.0000, 0.0000) 39 O 1.242174 7.774501 21.423419 ( 0.0000, 0.0000, 0.0000) 40 O 5.153099 7.774289 21.422945 ( 0.0000, 0.0000, 0.0000) 41 O 4.442970 7.707884 24.776986 ( 0.0000, 0.0000, 0.0000) 42 O 1.950764 7.707036 24.774572 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000266 -0.009986 21.423690 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197578 1.513024 21.457312 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196594 -0.001457 24.982039 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000896 1.558993 24.755596 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000324 3.112571 21.418293 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197653 4.660335 21.408777 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000472 4.620830 24.617391 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000045 6.222043 21.414892 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197719 7.816935 21.460549 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000648 7.812209 24.603316 ( 0.0000, 0.0000, 0.0000) 68 O 3.189171 -0.055827 26.670287 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197438 6.197335 24.522789 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196907 3.164087 24.547711 ( 0.0000, 0.0000, 1.1000) 71 O 1.989324 1.555282 24.761507 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:32:56 -1.84 +inf -511.181799 4 1 +4.3870 iter: 2 05:33:52 -2.37 -2.31 -514.654883 3 1 +3.8663 iter: 3 05:34:48 -2.79 -1.76 -510.802029 3 1 +4.7434 iter: 4 05:35:43 -3.59 -2.82 -510.793739 2 1 +4.8170 iter: 5 05:36:39 -4.01 -2.96 -510.791367 3 1 +4.9041 iter: 6 05:37:34 -4.20 -3.12 -510.792366 3 1 +4.9523 iter: 7 05:38:30 -4.56 -3.23 -510.791517 2 1 +4.9529 iter: 8 05:39:26 -4.50 -3.25 -510.791244 3 1 +4.9598 iter: 9 05:40:22 -4.43 -3.27 -510.787883 3 1 +4.9587 iter: 10 05:41:17 -4.58 -3.45 -510.788247 3 1 +4.9530 iter: 11 05:42:13 -4.73 -3.54 -510.787550 2 1 +4.9411 iter: 12 05:43:09 -5.23 -3.56 -510.787830 2 1 +4.9335 iter: 13 05:44:04 -5.59 -3.67 -510.787753 2 1 +4.9251 iter: 14 05:45:00 -5.81 -3.64 -510.788028 2 1 +4.9146 iter: 15 05:45:55 -6.11 -3.72 -510.787937 2 1 +4.9120 iter: 16 05:46:51 -6.14 -3.71 -510.788441 2 1 +4.9030 iter: 17 05:47:47 -6.23 -3.80 -510.788096 2 1 +4.9069 iter: 18 05:48:42 -6.21 -3.84 -510.788258 2 1 +4.9056 iter: 19 05:49:38 -6.25 -3.90 -510.788112 2 1 +4.9035 iter: 20 05:50:34 -6.29 -3.94 -510.788453 2 1 +4.8950 iter: 21 05:51:29 -6.31 -3.94 -510.787929 2 1 +4.9131 iter: 22 05:52:25 -5.79 -4.02 -510.787177 2 1 +4.9727 iter: 23 05:53:20 -5.47 -4.01 -510.788692 2 1 +4.8697 iter: 24 05:54:16 -5.39 -3.97 -510.788802 2 1 +4.8285 iter: 25 05:55:11 -6.53 -3.95 -510.788999 2 1 +4.8432 iter: 26 05:56:07 -6.52 -3.96 -510.788613 2 1 +4.8353 iter: 27 05:57:03 -6.92 -3.92 -510.788624 2 1 +4.8396 iter: 28 05:57:58 -6.81 -3.96 -510.788530 2 1 +4.8461 iter: 29 05:58:54 -6.63 -4.00 -510.789034 2 1 +4.8490 iter: 30 05:59:50 -6.82 -3.95 -510.788648 2 1 +4.8485 iter: 31 06:00:46 -6.50 -4.09 -510.788603 2 1 +4.8500 Converged after 31 iterations. Dipole moment: (-56.616682, -41.597299, -0.139897) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.848053) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.008753) 1 O ( 0.000000, 0.000000, 0.029905) 2 O ( 0.000000, 0.000000, -0.024097) 3 O ( 0.000000, 0.000000, -0.024105) 4 O ( 0.000000, 0.000000, -0.023621) 5 O ( 0.000000, 0.000000, 0.006437) 6 O ( 0.000000, 0.000000, 0.000346) 7 O ( 0.000000, 0.000000, 0.000337) 8 O ( 0.000000, 0.000000, -0.007260) 9 O ( 0.000000, 0.000000, -0.007267) 10 O ( 0.000000, 0.000000, -0.001407) 11 O ( 0.000000, 0.000000, -0.001401) 12 O ( 0.000000, 0.000000, 0.167709) 13 O ( 0.000000, 0.000000, 0.074162) 14 O ( 0.000000, 0.000000, -0.009571) 15 O ( 0.000000, 0.000000, 0.027133) 16 O ( 0.000000, 0.000000, -0.023084) 17 O ( 0.000000, 0.000000, -0.023076) 18 O ( 0.000000, 0.000000, -0.008360) 19 O ( 0.000000, 0.000000, 0.001394) 20 O ( 0.000000, 0.000000, -0.001077) 21 O ( 0.000000, 0.000000, -0.001081) 22 O ( 0.000000, 0.000000, 0.009082) 23 O ( 0.000000, 0.000000, 0.073599) 24 O ( 0.000000, 0.000000, -0.001505) 25 O ( 0.000000, 0.000000, -0.001543) 26 O ( 0.000000, 0.000000, 0.172054) 27 O ( 0.000000, 0.000000, 0.006670) 28 O ( 0.000000, 0.000000, 0.006786) 29 O ( 0.000000, 0.000000, -0.014020) 30 O ( 0.000000, 0.000000, 0.027614) 31 O ( 0.000000, 0.000000, -0.024663) 32 O ( 0.000000, 0.000000, -0.024665) 33 O ( 0.000000, 0.000000, -0.007947) 34 O ( 0.000000, 0.000000, 0.001414) 35 O ( 0.000000, 0.000000, -0.000938) 36 O ( 0.000000, 0.000000, -0.000941) 37 O ( 0.000000, 0.000000, 0.010943) 38 O ( 0.000000, 0.000000, 0.055655) 39 O ( 0.000000, 0.000000, 0.001120) 40 O ( 0.000000, 0.000000, 0.001098) 41 O ( 0.000000, 0.000000, 0.036497) 42 O ( 0.000000, 0.000000, 0.036647) 43 O ( 0.000000, 0.000000, 0.163447) 44 O ( 0.000000, 0.000000, 0.161022) 45 O ( 0.000000, 0.000000, 0.160960) 46 Ru ( 0.000000, 0.000000, -0.346693) 47 Ru ( 0.000000, 0.000000, 0.667456) 48 Ru ( 0.000000, 0.000000, -0.100856) 49 Ru ( 0.000000, 0.000000, 0.082710) 50 Ru ( 0.000000, 0.000000, -0.107467) 51 Ru ( 0.000000, 0.000000, -0.002660) 52 Ru ( 0.000000, 0.000000, -0.048959) 53 Ru ( 0.000000, 0.000000, 1.056546) 54 Ru ( 0.000000, 0.000000, -0.315483) 55 Ru ( 0.000000, 0.000000, 0.638638) 56 Ru ( 0.000000, 0.000000, -0.084151) 57 Ru ( 0.000000, 0.000000, 0.009113) 58 Ru ( 0.000000, 0.000000, -0.027652) 59 Ru ( 0.000000, 0.000000, -0.100624) 60 Ru ( 0.000000, 0.000000, -0.443273) 61 Ru ( 0.000000, 0.000000, -0.330045) 62 Ru ( 0.000000, 0.000000, 0.671663) 63 Ru ( 0.000000, 0.000000, -0.078939) 64 Ru ( 0.000000, 0.000000, 0.034281) 65 Ru ( 0.000000, 0.000000, 0.087329) 66 Ru ( 0.000000, 0.000000, -0.095817) 67 Ru ( 0.000000, 0.000000, -0.014737) 68 O ( 0.000000, 0.000000, -0.050623) 69 Ni ( 0.000000, 0.000000, 1.024022) 70 Ni ( 0.000000, 0.000000, 1.195229) 71 O ( 0.000000, 0.000000, 0.074385) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +391.176794 Potential: -543.395274 External: +0.000000 XC: -381.130059 Entropy (-ST): -0.333429 Local: +22.726651 -------------------------- Free energy: -510.955317 Extrapolated: -510.788603 Dipole-layer corrected work functions: 5.630440, 6.054877 eV Spin contamination: 2.850713 electrons Fermi level: -5.84266 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03610 0.32651 -5.78205 0.07644 0 335 -5.96873 0.30854 -5.73635 0.03553 0 336 -5.96525 0.30690 -5.68985 0.01498 0 337 -5.89572 0.24764 -5.68412 0.01343 1 334 -6.04488 0.32759 -5.79871 0.09780 1 335 -5.96806 0.30824 -5.72808 0.03061 1 336 -5.94295 0.29380 -5.68486 0.01362 1 337 -5.88106 0.22769 -5.60152 0.00266 No gap Forces in eV/Ang: 0 O 0.00006 -0.01397 -0.27959 1 O 0.00011 0.00859 0.39275 2 O -0.46465 -0.01026 -0.67539 3 O 0.46462 -0.01027 -0.67539 4 O 0.00023 -0.01404 0.00656 5 O 0.00069 0.06720 0.35407 6 O 0.03000 0.00946 -0.09458 7 O -0.03003 0.00955 -0.09467 8 O 0.01243 -0.27505 0.20493 9 O -0.00281 -0.10954 0.14890 10 O -0.01271 0.00474 -0.08393 11 O 0.01433 0.00522 -0.08588 12 O -0.00052 0.70657 0.13610 13 O -0.10291 -0.03578 -0.04505 14 O 0.00005 0.01203 -0.30581 15 O 0.00003 0.02094 0.35621 16 O -0.46920 -0.00614 -0.67643 17 O 0.46930 -0.00613 -0.67641 18 O 0.00026 0.02539 0.12954 19 O 0.00124 -0.10472 0.33659 20 O -0.05246 0.01079 -0.05876 21 O 0.05228 0.01076 -0.05879 22 O 0.00961 0.46429 0.33095 23 O -0.00218 0.02104 0.03886 24 O -0.02035 0.02773 -0.04309 25 O 0.02041 0.02577 -0.04391 26 O 0.00329 -0.61081 0.08111 27 O 0.31419 -0.39812 0.02036 28 O -0.31327 -0.40522 0.02645 29 O -0.00004 0.00501 -0.33785 30 O 0.00005 -0.02751 0.33311 31 O -0.47213 0.01529 -0.67553 32 O 0.47214 0.01524 -0.67550 33 O -0.00012 -0.00971 0.05756 34 O 0.00087 0.04917 0.23703 35 O 0.02153 -0.01727 -0.09587 36 O -0.02166 -0.01731 -0.09606 37 O -0.00314 -0.00562 -0.91676 38 O 0.00020 -0.02723 0.05163 39 O -0.02455 -0.04523 -0.00315 40 O 0.02539 -0.04594 -0.00431 41 O 0.32926 0.31325 -0.03473 42 O -0.33170 0.32342 -0.03184 43 O 0.00005 -0.00401 1.63238 44 O -0.00001 -0.00169 1.64874 45 O -0.00000 0.00548 1.64431 46 Ru 0.00007 -0.01242 1.61422 47 Ru -0.00003 0.01472 -2.52900 48 Ru -0.00035 0.00692 0.18719 49 Ru -0.00060 0.03600 -0.33511 50 Ru 0.00023 0.16261 -0.22106 51 Ru -0.00129 -0.02388 0.13597 52 Ru 0.00952 0.16402 0.09914 53 Ru 0.00928 -0.21382 0.14719 54 Ru 0.00004 0.01931 1.64858 55 Ru -0.00010 0.00904 -2.49087 56 Ru -0.00002 -0.09998 0.29472 57 Ru -0.00010 -0.00947 -0.31752 58 Ru -0.00092 -0.19342 -0.27254 59 Ru -0.00005 0.03204 0.00449 60 Ru -0.00538 -0.07211 0.08627 61 Ru 0.00001 -0.00390 1.65075 62 Ru -0.00009 -0.02148 -2.53503 63 Ru -0.00015 0.07867 0.32266 64 Ru 0.00003 -0.03680 -0.31419 65 Ru -0.00006 0.00481 0.17286 66 Ru -0.00162 0.04318 -0.02878 67 Ru 0.00101 -0.10090 0.03749 68 O 0.00938 -0.01207 0.09716 69 Ni -0.00117 0.19690 0.02209 70 Ni 0.00676 0.15044 0.20262 71 O 0.06944 -0.01297 -0.05522 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197567 -0.001308 20.149913 ( 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 -0.001523 0.022361 23.351536 ( 0.0000, 0.0000, 0.0000) 9 O 3.198728 -0.015844 22.783583 ( 0.0000, 0.0000, 0.0000) 10 O 1.247499 1.543207 21.422750 ( 0.0000, 0.0000, 0.0000) 11 O 5.147430 1.543085 21.422110 ( 0.0000, 0.0000, 0.0000) 12 O -0.000054 -0.001283 25.794105 ( 0.0000, 0.0000, 0.0000) 13 O 4.402664 1.555740 24.763086 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197565 3.099028 20.161379 ( 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 -0.003158 3.063622 23.340088 ( 0.0000, 0.0000, 0.0000) 23 O 3.197753 3.109663 22.598315 ( 0.0000, 0.0000, 0.0000) 24 O 1.236826 4.673856 21.419569 ( 0.0000, 0.0000, 0.0000) 25 O 5.158380 4.674091 21.418750 ( 0.0000, 0.0000, 0.0000) 26 O -0.001155 3.091597 25.824491 ( 0.0000, 0.0000, 0.0000) 27 O 4.476354 4.741614 24.823617 ( 0.0000, 0.0000, 0.0000) 28 O 1.917804 4.741548 24.822181 ( 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 3.197550 6.225722 20.160984 ( 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 -0.001138 6.222206 23.413229 ( 0.0000, 0.0000, 0.0000) 38 O 3.197814 6.229191 22.577061 ( 0.0000, 0.0000, 0.0000) 39 O 1.241811 7.770834 21.424340 ( 0.0000, 0.0000, 0.0000) 40 O 5.153485 7.770530 21.423625 ( 0.0000, 0.0000, 0.0000) 41 O 4.456548 7.709310 24.789795 ( 0.0000, 0.0000, 0.0000) 42 O 1.937135 7.708832 24.787858 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000273 -0.007178 21.407188 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197595 1.514023 21.462363 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197100 0.005329 24.988579 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000298 1.559841 24.771594 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000339 3.108815 21.398199 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197633 4.661180 21.409188 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000610 4.610598 24.590394 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000027 6.222313 21.416806 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197705 7.817620 21.461493 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000665 7.827011 24.577907 ( 0.0000, 0.0000, 0.0000) 68 O 3.189744 -0.056435 26.675369 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197387 6.197794 24.515811 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197080 3.178003 24.557374 ( 0.0000, 0.0000, 1.1000) 71 O 1.992967 1.556195 24.763675 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:02:53 -1.59 +inf -510.941151 3 1 +4.6602 iter: 2 06:03:49 -2.50 -2.68 -510.898029 3 1 +4.5878 iter: 3 06:04:45 -3.05 -2.75 -510.954150 3 1 +4.7089 iter: 4 06:05:40 -3.48 -2.63 -510.860430 2 1 +4.6706 iter: 5 06:06:36 -3.89 -2.93 -510.858036 3 1 +4.7120 iter: 6 06:07:32 -4.23 -3.04 -510.856230 3 1 +4.7344 iter: 7 06:08:27 -4.26 -3.09 -510.860793 3 1 +4.7587 iter: 8 06:09:23 -4.71 -3.00 -510.851392 2 1 +4.7530 iter: 9 06:10:19 -4.62 -3.12 -510.850304 3 1 +4.7516 iter: 10 06:11:15 -4.54 -3.20 -510.847620 3 1 +4.7447 iter: 11 06:12:10 -4.66 -3.30 -510.848149 3 1 +4.7392 iter: 12 06:13:06 -4.71 -3.29 -510.846317 2 1 +4.7331 iter: 13 06:14:01 -4.76 -3.21 -510.845243 3 1 +4.7319 iter: 14 06:14:57 -4.81 -3.49 -510.844733 2 1 +4.7294 iter: 15 06:15:53 -4.94 -3.47 -510.845040 2 1 +4.7331 iter: 16 06:16:49 -5.32 -3.58 -510.844507 2 1 +4.7349 iter: 17 06:17:45 -5.53 -3.48 -510.845452 2 1 +4.7341 iter: 18 06:18:40 -5.67 -3.60 -510.844852 2 1 +4.7351 iter: 19 06:19:36 -5.79 -3.64 -510.844968 2 1 +4.7360 iter: 20 06:20:32 -6.00 -3.69 -510.844502 2 1 +4.7368 iter: 21 06:21:28 -6.15 -3.64 -510.844928 2 1 +4.7370 iter: 22 06:22:23 -6.19 -3.74 -510.844603 2 1 +4.7372 iter: 23 06:23:19 -5.93 -3.76 -510.844798 2 1 +4.7373 iter: 24 06:24:15 -5.99 -3.80 -510.844423 2 1 +4.7370 iter: 25 06:25:10 -6.02 -3.83 -510.845013 2 1 +4.7372 iter: 26 06:26:06 -5.82 -3.79 -510.844595 2 1 +4.7368 iter: 27 06:27:02 -5.84 -3.90 -510.844825 2 1 +4.7368 iter: 28 06:27:57 -5.87 -3.86 -510.844275 2 1 +4.7365 iter: 29 06:28:53 -6.18 -4.02 -510.844540 2 1 +4.7367 Converged after 29 iterations. Dipole moment: (-56.638176, -43.382602, -0.145987) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.736691) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009375) 1 O ( 0.000000, 0.000000, 0.030048) 2 O ( 0.000000, 0.000000, -0.023947) 3 O ( 0.000000, 0.000000, -0.023947) 4 O ( 0.000000, 0.000000, -0.025037) 5 O ( 0.000000, 0.000000, 0.006088) 6 O ( 0.000000, 0.000000, 0.000198) 7 O ( 0.000000, 0.000000, 0.000186) 8 O ( 0.000000, 0.000000, -0.007218) 9 O ( 0.000000, 0.000000, -0.004498) 10 O ( 0.000000, 0.000000, -0.002040) 11 O ( 0.000000, 0.000000, -0.002002) 12 O ( 0.000000, 0.000000, 0.173299) 13 O ( 0.000000, 0.000000, 0.072135) 14 O ( 0.000000, 0.000000, -0.010950) 15 O ( 0.000000, 0.000000, 0.026959) 16 O ( 0.000000, 0.000000, -0.023022) 17 O ( 0.000000, 0.000000, -0.023012) 18 O ( 0.000000, 0.000000, -0.009117) 19 O ( 0.000000, 0.000000, -0.000064) 20 O ( 0.000000, 0.000000, -0.001138) 21 O ( 0.000000, 0.000000, -0.001146) 22 O ( 0.000000, 0.000000, 0.014455) 23 O ( 0.000000, 0.000000, 0.073445) 24 O ( 0.000000, 0.000000, -0.001081) 25 O ( 0.000000, 0.000000, -0.001107) 26 O ( 0.000000, 0.000000, 0.191730) 27 O ( 0.000000, 0.000000, 0.001739) 28 O ( 0.000000, 0.000000, 0.001862) 29 O ( 0.000000, 0.000000, -0.015897) 30 O ( 0.000000, 0.000000, 0.027717) 31 O ( 0.000000, 0.000000, -0.025259) 32 O ( 0.000000, 0.000000, -0.025259) 33 O ( 0.000000, 0.000000, -0.009061) 34 O ( 0.000000, 0.000000, 0.001153) 35 O ( 0.000000, 0.000000, -0.000960) 36 O ( 0.000000, 0.000000, -0.000964) 37 O ( 0.000000, 0.000000, 0.010023) 38 O ( 0.000000, 0.000000, 0.052424) 39 O ( 0.000000, 0.000000, 0.002128) 40 O ( 0.000000, 0.000000, 0.002120) 41 O ( 0.000000, 0.000000, 0.028378) 42 O ( 0.000000, 0.000000, 0.028324) 43 O ( 0.000000, 0.000000, 0.164394) 44 O ( 0.000000, 0.000000, 0.160032) 45 O ( 0.000000, 0.000000, 0.160960) 46 Ru ( 0.000000, 0.000000, -0.346598) 47 Ru ( 0.000000, 0.000000, 0.667491) 48 Ru ( 0.000000, 0.000000, -0.100333) 49 Ru ( 0.000000, 0.000000, 0.072109) 50 Ru ( 0.000000, 0.000000, -0.089271) 51 Ru ( 0.000000, 0.000000, 0.015291) 52 Ru ( 0.000000, 0.000000, -0.055764) 53 Ru ( 0.000000, 0.000000, 1.155765) 54 Ru ( 0.000000, 0.000000, -0.309877) 55 Ru ( 0.000000, 0.000000, 0.634628) 56 Ru ( 0.000000, 0.000000, -0.084286) 57 Ru ( 0.000000, 0.000000, 0.006331) 58 Ru ( 0.000000, 0.000000, -0.038806) 59 Ru ( 0.000000, 0.000000, -0.118287) 60 Ru ( 0.000000, 0.000000, -0.490471) 61 Ru ( 0.000000, 0.000000, -0.337097) 62 Ru ( 0.000000, 0.000000, 0.673720) 63 Ru ( 0.000000, 0.000000, -0.079498) 64 Ru ( 0.000000, 0.000000, 0.021264) 65 Ru ( 0.000000, 0.000000, 0.113727) 66 Ru ( 0.000000, 0.000000, -0.105016) 67 Ru ( 0.000000, 0.000000, -0.143576) 68 O ( 0.000000, 0.000000, -0.053811) 69 Ni ( 0.000000, 0.000000, 1.024609) 70 Ni ( 0.000000, 0.000000, 1.195854) 71 O ( 0.000000, 0.000000, 0.072560) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +393.916790 Potential: -545.699669 External: +0.000000 XC: -381.615598 Entropy (-ST): -0.335085 Local: +22.721479 -------------------------- Free energy: -511.012083 Extrapolated: -510.844540 Dipole-layer corrected work functions: 5.633418, 6.076329 eV Spin contamination: 3.042465 electrons Fermi level: -5.85487 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05041 0.32679 -5.79562 0.07805 0 335 -5.97556 0.30595 -5.74511 0.03339 0 336 -5.96617 0.30085 -5.70054 0.01455 0 337 -5.90369 0.24212 -5.69399 0.01284 1 334 -6.05682 0.32756 -5.82312 0.11546 1 335 -5.97916 0.30771 -5.74270 0.03197 1 336 -5.94483 0.28602 -5.69615 0.01338 1 337 -5.88466 0.21489 -5.60976 0.00246 No gap Forces in eV/Ang: 0 O 0.00004 -0.02507 -0.28999 1 O 0.00009 0.00647 0.40069 2 O -0.47039 -0.01105 -0.67720 3 O 0.47041 -0.01106 -0.67720 4 O 0.00052 0.00839 0.01103 5 O 0.00079 0.08402 0.21550 6 O 0.02682 0.00789 -0.08876 7 O -0.02682 0.00798 -0.08896 8 O 0.00933 -0.11024 0.11978 9 O -0.00765 -0.05345 0.03937 10 O 0.02681 -0.00510 -0.14696 11 O -0.02629 -0.00510 -0.14751 12 O -0.00016 0.30834 0.25945 13 O -0.03304 0.01300 -0.02506 14 O 0.00003 0.02008 -0.31468 15 O 0.00005 0.02130 0.36548 16 O -0.47394 -0.00667 -0.67805 17 O 0.47401 -0.00664 -0.67801 18 O 0.00022 0.02843 0.11804 19 O 0.00141 -0.11072 0.17172 20 O -0.05397 0.01276 -0.05621 21 O 0.05383 0.01273 -0.05631 22 O 0.00480 0.43465 0.31383 23 O -0.00047 -0.00848 0.05724 24 O -0.02641 -0.07505 -0.09902 25 O 0.02537 -0.07755 -0.09830 26 O -0.00039 -0.10248 0.30103 27 O 0.27844 -0.33297 -0.07967 28 O -0.27816 -0.34027 -0.08384 29 O -0.00002 0.00912 -0.33972 30 O 0.00005 -0.02714 0.33597 31 O -0.47700 0.01664 -0.67757 32 O 0.47701 0.01658 -0.67753 33 O 0.00017 -0.01166 0.07087 34 O 0.00124 0.04725 0.22487 35 O 0.02034 -0.01687 -0.09586 36 O -0.02045 -0.01687 -0.09612 37 O 0.00136 0.09788 -0.46450 38 O 0.00035 -0.01098 -0.01093 39 O -0.02192 0.01436 -0.05333 40 O 0.02117 0.01515 -0.05257 41 O 0.22273 0.26192 -0.13619 42 O -0.22226 0.25577 -0.13440 43 O 0.00004 -0.00470 1.63118 44 O -0.00001 -0.00380 1.64838 45 O -0.00000 0.00848 1.64191 46 Ru 0.00009 -0.00921 1.61280 47 Ru -0.00008 0.01716 -2.53042 48 Ru -0.00032 0.01173 0.20162 49 Ru -0.00059 0.03282 -0.37557 50 Ru 0.00015 0.04574 -0.08289 51 Ru -0.00080 -0.02025 0.13410 52 Ru 0.00212 0.21300 0.09193 53 Ru 0.00112 -0.28929 -0.22226 54 Ru 0.00006 0.01906 1.64594 55 Ru -0.00011 0.01083 -2.48843 56 Ru 0.00002 -0.10660 0.30153 57 Ru -0.00018 0.02307 -0.35039 58 Ru -0.00037 -0.06552 -0.04538 59 Ru 0.00010 0.02999 0.01009 60 Ru -0.00298 -0.02119 0.27086 61 Ru -0.00000 -0.00655 1.64646 62 Ru -0.00010 -0.02512 -2.53543 63 Ru -0.00009 0.07950 0.31323 64 Ru -0.00006 -0.06804 -0.34624 65 Ru -0.00096 -0.01701 0.03797 66 Ru -0.00117 0.00536 0.00085 67 Ru 0.00073 -0.17591 0.20997 68 O 0.00946 -0.01738 0.10165 69 Ni -0.00216 0.17058 0.11443 70 Ni 0.00443 0.05733 0.22775 71 O 0.01042 0.02517 -0.05117 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197576 -0.000954 20.150844 ( 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 -0.001383 0.021923 23.352582 ( 0.0000, 0.0000, 0.0000) 9 O 3.198621 -0.017252 22.784940 ( 0.0000, 0.0000, 0.0000) 10 O 1.247528 1.543177 21.420038 ( 0.0000, 0.0000, 0.0000) 11 O 5.147411 1.543063 21.419378 ( 0.0000, 0.0000, 0.0000) 12 O -0.000068 0.005356 25.796509 ( 0.0000, 0.0000, 0.0000) 13 O 4.401582 1.555919 24.762630 ( 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 3.197568 3.098982 20.163019 ( 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 -0.003122 3.065031 23.342820 ( 0.0000, 0.0000, 0.0000) 23 O 3.197733 3.109710 22.599798 ( 0.0000, 0.0000, 0.0000) 24 O 1.236421 4.672733 21.418033 ( 0.0000, 0.0000, 0.0000) 25 O 5.158774 4.672912 21.417217 ( 0.0000, 0.0000, 0.0000) 26 O -0.001169 3.087100 25.826742 ( 0.0000, 0.0000, 0.0000) 27 O 4.478895 4.736696 24.824534 ( 0.0000, 0.0000, 0.0000) 28 O 1.915308 4.736583 24.822988 ( 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 3.197552 6.225955 20.161513 ( 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 -0.001125 6.222522 23.402242 ( 0.0000, 0.0000, 0.0000) 38 O 3.197816 6.229132 22.577527 ( 0.0000, 0.0000, 0.0000) 39 O 1.241505 7.771085 21.423629 ( 0.0000, 0.0000, 0.0000) 40 O 5.153778 7.770789 21.422905 ( 0.0000, 0.0000, 0.0000) 41 O 4.459790 7.714074 24.787397 ( 0.0000, 0.0000, 0.0000) 42 O 1.933940 7.713501 24.785541 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000268 -0.006119 21.403801 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197584 1.514225 21.465164 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197164 0.009385 24.991048 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000219 1.557272 24.769743 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000348 3.107145 21.395365 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197630 4.661713 21.409729 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000658 4.617537 24.598062 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000036 6.222150 21.416965 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197682 7.817490 21.462010 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000629 7.820208 24.584446 ( 0.0000, 0.0000, 0.0000) 68 O 3.189960 -0.056763 26.677295 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197352 6.199293 24.516768 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197168 3.180594 24.562407 ( 0.0000, 0.0000, 1.1000) 71 O 1.993594 1.556619 24.762792 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:31:01 -2.54 +inf -511.969732 3 1 +3.5203 iter: 2 06:31:57 -2.26 -2.08 -522.601739 3 1 +3.0506 iter: 3 06:32:53 -2.55 -1.55 -510.843268 4 1 +4.4565 iter: 4 06:33:49 -3.41 -2.90 -510.849690 2 1 +4.6564 iter: 5 06:34:44 -3.76 -3.06 -510.865692 3 1 +4.8672 iter: 6 06:35:39 -3.96 -3.17 -510.872928 3 1 +4.9930 iter: 7 06:36:36 -4.38 -3.26 -510.869123 3 1 +4.9715 iter: 8 06:37:31 -4.81 -3.36 -510.869583 2 1 +4.9646 iter: 9 06:38:27 -5.08 -3.48 -510.870360 2 1 +4.9567 iter: 10 06:39:23 -4.98 -3.52 -510.870595 3 1 +4.9230 iter: 11 06:40:19 -5.34 -3.66 -510.871302 2 1 +4.9034 iter: 12 06:41:15 -5.54 -3.71 -510.871096 2 1 +4.8871 iter: 13 06:42:10 -5.58 -3.73 -510.871534 2 1 +4.8547 iter: 14 06:43:06 -5.37 -3.85 -510.871225 2 1 +4.8417 iter: 15 06:44:01 -5.65 -3.87 -510.871709 2 1 +4.8255 iter: 16 06:44:57 -6.11 -3.96 -510.871343 2 1 +4.8257 iter: 17 06:45:53 -6.23 -3.95 -510.871578 2 1 +4.8143 iter: 18 06:46:49 -6.42 -4.01 -510.871512 2 1 +4.8109 Converged after 18 iterations. Dipole moment: (-56.650683, -44.101904, -0.146656) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.828663) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.008574) 1 O ( 0.000000, 0.000000, 0.030406) 2 O ( 0.000000, 0.000000, -0.021573) 3 O ( 0.000000, 0.000000, -0.021571) 4 O ( 0.000000, 0.000000, -0.025606) 5 O ( 0.000000, 0.000000, 0.005409) 6 O ( 0.000000, 0.000000, 0.000385) 7 O ( 0.000000, 0.000000, 0.000373) 8 O ( 0.000000, 0.000000, -0.007413) 9 O ( 0.000000, 0.000000, -0.005515) 10 O ( 0.000000, 0.000000, -0.001927) 11 O ( 0.000000, 0.000000, -0.001896) 12 O ( 0.000000, 0.000000, 0.176535) 13 O ( 0.000000, 0.000000, 0.070967) 14 O ( 0.000000, 0.000000, -0.009569) 15 O ( 0.000000, 0.000000, 0.027187) 16 O ( 0.000000, 0.000000, -0.021000) 17 O ( 0.000000, 0.000000, -0.020992) 18 O ( 0.000000, 0.000000, -0.009273) 19 O ( 0.000000, 0.000000, -0.000324) 20 O ( 0.000000, 0.000000, -0.000992) 21 O ( 0.000000, 0.000000, -0.000999) 22 O ( 0.000000, 0.000000, 0.013280) 23 O ( 0.000000, 0.000000, 0.073903) 24 O ( 0.000000, 0.000000, -0.001277) 25 O ( 0.000000, 0.000000, -0.001312) 26 O ( 0.000000, 0.000000, 0.195174) 27 O ( 0.000000, 0.000000, 0.003585) 28 O ( 0.000000, 0.000000, 0.003697) 29 O ( 0.000000, 0.000000, -0.015622) 30 O ( 0.000000, 0.000000, 0.027935) 31 O ( 0.000000, 0.000000, -0.023299) 32 O ( 0.000000, 0.000000, -0.023300) 33 O ( 0.000000, 0.000000, -0.009110) 34 O ( 0.000000, 0.000000, 0.000321) 35 O ( 0.000000, 0.000000, -0.000770) 36 O ( 0.000000, 0.000000, -0.000773) 37 O ( 0.000000, 0.000000, 0.010005) 38 O ( 0.000000, 0.000000, 0.053411) 39 O ( 0.000000, 0.000000, 0.002047) 40 O ( 0.000000, 0.000000, 0.002032) 41 O ( 0.000000, 0.000000, 0.028308) 42 O ( 0.000000, 0.000000, 0.028236) 43 O ( 0.000000, 0.000000, 0.162880) 44 O ( 0.000000, 0.000000, 0.158414) 45 O ( 0.000000, 0.000000, 0.159155) 46 Ru ( 0.000000, 0.000000, -0.316936) 47 Ru ( 0.000000, 0.000000, 0.657452) 48 Ru ( 0.000000, 0.000000, -0.094969) 49 Ru ( 0.000000, 0.000000, 0.068140) 50 Ru ( 0.000000, 0.000000, -0.086625) 51 Ru ( 0.000000, 0.000000, 0.009389) 52 Ru ( 0.000000, 0.000000, -0.050470) 53 Ru ( 0.000000, 0.000000, 1.162739) 54 Ru ( 0.000000, 0.000000, -0.276240) 55 Ru ( 0.000000, 0.000000, 0.624347) 56 Ru ( 0.000000, 0.000000, -0.080515) 57 Ru ( 0.000000, 0.000000, 0.003374) 58 Ru ( 0.000000, 0.000000, -0.043035) 59 Ru ( 0.000000, 0.000000, -0.112141) 60 Ru ( 0.000000, 0.000000, -0.490391) 61 Ru ( 0.000000, 0.000000, -0.315543) 62 Ru ( 0.000000, 0.000000, 0.665054) 63 Ru ( 0.000000, 0.000000, -0.074938) 64 Ru ( 0.000000, 0.000000, 0.013676) 65 Ru ( 0.000000, 0.000000, 0.113075) 66 Ru ( 0.000000, 0.000000, -0.110886) 67 Ru ( 0.000000, 0.000000, -0.164089) 68 O ( 0.000000, 0.000000, -0.050700) 69 Ni ( 0.000000, 0.000000, 1.049194) 70 Ni ( 0.000000, 0.000000, 1.196572) 71 O ( 0.000000, 0.000000, 0.071484) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +392.081446 Potential: -544.115725 External: +0.000000 XC: -381.380654 Entropy (-ST): -0.336811 Local: +22.711827 -------------------------- Free energy: -511.039917 Extrapolated: -510.871512 Dipole-layer corrected work functions: 5.629095, 6.074037 eV Spin contamination: 2.935956 electrons Fermi level: -5.85157 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04553 0.32658 -5.79460 0.08082 0 335 -5.97274 0.30620 -5.74208 0.03356 0 336 -5.96373 0.30136 -5.69910 0.01508 0 337 -5.90556 0.24882 -5.68985 0.01263 1 334 -6.05333 0.32754 -5.81664 0.11071 1 335 -5.97743 0.30845 -5.73883 0.03165 1 336 -5.94070 0.28534 -5.69486 0.01391 1 337 -5.88151 0.21513 -5.60683 0.00248 No gap Forces in eV/Ang: 0 O 0.00003 -0.01711 -0.27657 1 O 0.00008 0.00509 0.40068 2 O -0.47324 -0.01100 -0.67413 3 O 0.47329 -0.01101 -0.67413 4 O 0.00045 -0.00248 0.02146 5 O 0.00088 0.07555 0.23196 6 O 0.02186 0.00851 -0.08552 7 O -0.02191 0.00860 -0.08562 8 O 0.00908 -0.26407 0.14554 9 O -0.00765 -0.06437 0.05967 10 O 0.02552 -0.00476 -0.10193 11 O -0.02518 -0.00467 -0.10138 12 O -0.00003 0.29273 0.26858 13 O -0.03887 -0.01281 -0.05022 14 O 0.00003 0.01222 -0.30133 15 O 0.00004 0.02269 0.36444 16 O -0.47379 -0.00601 -0.67432 17 O 0.47384 -0.00599 -0.67427 18 O -0.00006 0.02730 0.10108 19 O 0.00159 -0.11249 0.19153 20 O -0.05646 0.01143 -0.05080 21 O 0.05630 0.01137 -0.05088 22 O 0.00511 0.52284 0.29777 23 O -0.00002 0.01871 0.09206 24 O -0.01283 -0.05409 -0.10405 25 O 0.01285 -0.05616 -0.10326 26 O -0.00066 -0.21552 0.25098 27 O 0.23948 -0.28278 -0.01831 28 O -0.23830 -0.29052 -0.02093 29 O -0.00002 0.00712 -0.32843 30 O 0.00005 -0.02726 0.33238 31 O -0.47743 0.01586 -0.67423 32 O 0.47744 0.01580 -0.67419 33 O 0.00007 -0.00907 0.05788 34 O 0.00126 0.04839 0.23030 35 O 0.01916 -0.01500 -0.09091 36 O -0.01930 -0.01499 -0.09113 37 O 0.00162 0.04386 -0.31897 38 O 0.00014 -0.02996 0.06415 39 O -0.01384 0.00907 -0.06529 40 O 0.01342 0.00992 -0.06505 41 O 0.23147 0.21130 -0.04609 42 O -0.23112 0.20167 -0.04438 43 O 0.00005 -0.00470 1.62821 44 O -0.00001 -0.00347 1.64743 45 O -0.00000 0.00772 1.64033 46 Ru 0.00008 -0.00926 1.63100 47 Ru -0.00009 0.01730 -2.52551 48 Ru -0.00030 0.01323 0.22030 49 Ru -0.00045 0.03461 -0.39681 50 Ru 0.00001 -0.00463 0.05875 51 Ru -0.00057 -0.03873 0.13000 52 Ru -0.00323 0.13436 0.02873 53 Ru -0.00373 -0.15685 -0.26762 54 Ru 0.00005 0.01741 1.66399 55 Ru -0.00009 0.01029 -2.48337 56 Ru -0.00004 -0.10843 0.32803 57 Ru -0.00012 0.03345 -0.35343 58 Ru -0.00017 0.00837 0.13134 59 Ru -0.00012 0.00099 0.04384 60 Ru -0.00159 -0.18196 0.14020 61 Ru -0.00001 -0.00489 1.66253 62 Ru -0.00009 -0.02441 -2.53021 63 Ru -0.00010 0.07950 0.32792 64 Ru 0.00000 -0.07770 -0.34901 65 Ru -0.00122 -0.02669 -0.04318 66 Ru -0.00078 0.02894 0.01582 67 Ru 0.00115 -0.00004 0.05790 68 O 0.00937 -0.04216 0.10629 69 Ni -0.00161 0.15547 0.15847 70 Ni 0.00301 0.02162 0.18045 71 O 0.02079 -0.00131 -0.06655 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197608 0.000057 20.155583 ( 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 -0.000812 0.014004 23.353064 ( 0.0000, 0.0000, 0.0000) 9 O 3.198230 -0.025164 22.793896 ( 0.0000, 0.0000, 0.0000) 10 O 1.248024 1.542981 21.409891 ( 0.0000, 0.0000, 0.0000) 11 O 5.146956 1.542916 21.409131 ( 0.0000, 0.0000, 0.0000) 12 O -0.000124 0.037178 25.808587 ( 0.0000, 0.0000, 0.0000) 13 O 4.396506 1.556240 24.760217 ( 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 3.197557 3.098527 20.169410 ( 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 -0.003006 3.074363 23.347787 ( 0.0000, 0.0000, 0.0000) 23 O 3.197639 3.112065 22.608959 ( 0.0000, 0.0000, 0.0000) 24 O 1.235438 4.670434 21.411381 ( 0.0000, 0.0000, 0.0000) 25 O 5.159751 4.670376 21.410528 ( 0.0000, 0.0000, 0.0000) 26 O -0.001184 3.059355 25.834647 ( 0.0000, 0.0000, 0.0000) 27 O 4.491389 4.720959 24.843340 ( 0.0000, 0.0000, 0.0000) 28 O 1.902968 4.720706 24.841323 ( 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 3.197547 6.227267 20.163137 ( 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 -0.001146 6.219327 23.362370 ( 0.0000, 0.0000, 0.0000) 38 O 3.197804 6.228174 22.582579 ( 0.0000, 0.0000, 0.0000) 39 O 1.240470 7.770492 21.420456 ( 0.0000, 0.0000, 0.0000) 40 O 5.154775 7.770197 21.419583 ( 0.0000, 0.0000, 0.0000) 41 O 4.478088 7.729690 24.787639 ( 0.0000, 0.0000, 0.0000) 42 O 1.915782 7.728646 24.786290 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000260 -0.003947 21.390099 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197564 1.514634 21.477756 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197377 0.025324 25.001336 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000097 1.551251 24.764729 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000373 3.103289 21.384101 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197606 4.663055 21.413096 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000832 4.629189 24.607905 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000084 6.221051 21.414356 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197611 7.817892 21.465125 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000504 7.810035 24.590363 ( 0.0000, 0.0000, 0.0000) 68 O 3.191033 -0.059209 26.686723 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197206 6.204771 24.519622 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197499 3.194501 24.583998 ( 0.0000, 0.0000, 1.1000) 71 O 1.997301 1.558148 24.760222 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:48:57 -1.61 +inf -511.538677 4 1 +4.8972 iter: 2 06:49:53 -2.26 -2.26 -514.493806 3 1 +3.5474 iter: 3 06:50:49 -2.74 -1.82 -510.964559 3 1 +4.7413 iter: 4 06:51:44 -3.45 -2.80 -510.920350 3 1 +4.7757 iter: 5 06:52:39 -3.78 -2.90 -510.912337 3 1 +4.8047 iter: 6 06:53:35 -3.98 -2.96 -510.911604 3 1 +4.8398 iter: 7 06:54:30 -4.21 -2.97 -510.919230 3 1 +4.8345 iter: 8 06:55:26 -4.43 -2.93 -510.907742 2 1 +4.8317 iter: 9 06:56:22 -4.22 -3.11 -510.903072 2 1 +4.8153 iter: 10 06:57:17 -4.33 -3.19 -510.901282 2 1 +4.7967 iter: 11 06:58:13 -4.97 -3.19 -510.905631 2 1 +4.7866 iter: 12 06:59:08 -4.92 -3.15 -510.899443 2 1 +4.7788 iter: 13 07:00:04 -4.65 -3.28 -510.898176 2 1 +4.7639 iter: 14 07:00:59 -4.47 -3.34 -510.897315 2 1 +4.7637 iter: 15 07:01:55 -4.50 -3.43 -510.905083 3 1 +4.7506 iter: 16 07:02:50 -4.93 -3.26 -510.897040 3 1 +4.7543 iter: 17 07:03:46 -5.51 -3.61 -510.897193 2 1 +4.7505 iter: 18 07:04:41 -5.75 -3.71 -510.897377 2 1 +4.7469 iter: 19 07:05:37 -5.93 -3.77 -510.897849 2 1 +4.7428 iter: 20 07:06:33 -6.08 -3.76 -510.896849 2 1 +4.7466 iter: 21 07:07:28 -5.95 -3.65 -510.897422 2 1 +4.7434 iter: 22 07:08:24 -6.05 -3.91 -510.897376 2 1 +4.7424 iter: 23 07:09:19 -5.94 -3.96 -510.897501 2 1 +4.7352 iter: 24 07:10:15 -5.97 -4.04 -510.896945 2 1 +4.7287 iter: 25 07:11:10 -6.14 -3.85 -510.897465 2 1 +4.7290 iter: 26 07:12:06 -6.11 -4.17 -510.897440 2 1 +4.7266 Converged after 26 iterations. Dipole moment: (-56.698052, -46.145428, -0.141967) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.730644) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009678) 1 O ( 0.000000, 0.000000, 0.029913) 2 O ( 0.000000, 0.000000, -0.022962) 3 O ( 0.000000, 0.000000, -0.022953) 4 O ( 0.000000, 0.000000, -0.026928) 5 O ( 0.000000, 0.000000, 0.005932) 6 O ( 0.000000, 0.000000, 0.000106) 7 O ( 0.000000, 0.000000, 0.000095) 8 O ( 0.000000, 0.000000, -0.008593) 9 O ( 0.000000, 0.000000, -0.005966) 10 O ( 0.000000, 0.000000, -0.002225) 11 O ( 0.000000, 0.000000, -0.002205) 12 O ( 0.000000, 0.000000, 0.193762) 13 O ( 0.000000, 0.000000, 0.065798) 14 O ( 0.000000, 0.000000, -0.010138) 15 O ( 0.000000, 0.000000, 0.026664) 16 O ( 0.000000, 0.000000, -0.023201) 17 O ( 0.000000, 0.000000, -0.023196) 18 O ( 0.000000, 0.000000, -0.009923) 19 O ( 0.000000, 0.000000, 0.000586) 20 O ( 0.000000, 0.000000, -0.001176) 21 O ( 0.000000, 0.000000, -0.001180) 22 O ( 0.000000, 0.000000, 0.010693) 23 O ( 0.000000, 0.000000, 0.073849) 24 O ( 0.000000, 0.000000, -0.001922) 25 O ( 0.000000, 0.000000, -0.001974) 26 O ( 0.000000, 0.000000, 0.214032) 27 O ( 0.000000, 0.000000, 0.003364) 28 O ( 0.000000, 0.000000, 0.003494) 29 O ( 0.000000, 0.000000, -0.020138) 30 O ( 0.000000, 0.000000, 0.027457) 31 O ( 0.000000, 0.000000, -0.025792) 32 O ( 0.000000, 0.000000, -0.025795) 33 O ( 0.000000, 0.000000, -0.009450) 34 O ( 0.000000, 0.000000, 0.000797) 35 O ( 0.000000, 0.000000, -0.000915) 36 O ( 0.000000, 0.000000, -0.000918) 37 O ( 0.000000, 0.000000, 0.009722) 38 O ( 0.000000, 0.000000, 0.054256) 39 O ( 0.000000, 0.000000, 0.001601) 40 O ( 0.000000, 0.000000, 0.001574) 41 O ( 0.000000, 0.000000, 0.024525) 42 O ( 0.000000, 0.000000, 0.024320) 43 O ( 0.000000, 0.000000, 0.164644) 44 O ( 0.000000, 0.000000, 0.159650) 45 O ( 0.000000, 0.000000, 0.160547) 46 Ru ( 0.000000, 0.000000, -0.336802) 47 Ru ( 0.000000, 0.000000, 0.662192) 48 Ru ( 0.000000, 0.000000, -0.099736) 49 Ru ( 0.000000, 0.000000, 0.077408) 50 Ru ( 0.000000, 0.000000, -0.092875) 51 Ru ( 0.000000, 0.000000, 0.011616) 52 Ru ( 0.000000, 0.000000, -0.046466) 53 Ru ( 0.000000, 0.000000, 1.229156) 54 Ru ( 0.000000, 0.000000, -0.291762) 55 Ru ( 0.000000, 0.000000, 0.630115) 56 Ru ( 0.000000, 0.000000, -0.087615) 57 Ru ( 0.000000, 0.000000, 0.007335) 58 Ru ( 0.000000, 0.000000, -0.060431) 59 Ru ( 0.000000, 0.000000, -0.113994) 60 Ru ( 0.000000, 0.000000, -0.515264) 61 Ru ( 0.000000, 0.000000, -0.362735) 62 Ru ( 0.000000, 0.000000, 0.673824) 63 Ru ( 0.000000, 0.000000, -0.079584) 64 Ru ( 0.000000, 0.000000, 0.010670) 65 Ru ( 0.000000, 0.000000, 0.114077) 66 Ru ( 0.000000, 0.000000, -0.115801) 67 Ru ( 0.000000, 0.000000, -0.246224) 68 O ( 0.000000, 0.000000, -0.048637) 69 Ni ( 0.000000, 0.000000, 1.094291) 70 Ni ( 0.000000, 0.000000, 1.193238) 71 O ( 0.000000, 0.000000, 0.066612) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +391.855810 Potential: -544.016184 External: +0.000000 XC: -381.300613 Entropy (-ST): -0.335313 Local: +22.731203 -------------------------- Free energy: -511.065097 Extrapolated: -510.897440 Dipole-layer corrected work functions: 5.632729, 6.063445 eV Spin contamination: 3.214462 electrons Fermi level: -5.84809 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03999 0.32631 -5.79558 0.08640 0 335 -5.97749 0.31003 -5.73804 0.03322 0 336 -5.95140 0.29586 -5.69589 0.01516 0 337 -5.90193 0.24863 -5.68338 0.01192 1 334 -6.04656 0.32716 -5.81579 0.11464 1 335 -5.97118 0.30714 -5.73772 0.03303 1 336 -5.93314 0.28189 -5.69089 0.01378 1 337 -5.87158 0.20512 -5.60630 0.00263 No gap Forces in eV/Ang: 0 O -0.00002 -0.01137 -0.28553 1 O 0.00005 0.00132 0.41670 2 O -0.47290 -0.01117 -0.67635 3 O 0.47300 -0.01118 -0.67634 4 O -0.00034 0.00909 -0.00378 5 O 0.00075 0.09017 0.13410 6 O 0.01397 0.00989 -0.08146 7 O -0.01401 0.00994 -0.08160 8 O 0.00534 -0.31661 0.07274 9 O -0.00370 -0.01530 0.04626 10 O 0.03336 -0.00836 -0.00720 11 O -0.03604 -0.01089 -0.00845 12 O -0.00008 -0.28816 0.26230 13 O 0.02666 0.07379 -0.02651 14 O -0.00001 0.00253 -0.30806 15 O 0.00006 0.02726 0.37992 16 O -0.46854 -0.00507 -0.67692 17 O 0.46853 -0.00506 -0.67685 18 O -0.00032 0.01731 0.04139 19 O 0.00158 -0.14122 0.10068 20 O -0.05987 0.01079 -0.04785 21 O 0.05974 0.01073 -0.04801 22 O 0.01963 0.45556 0.13847 23 O 0.00047 0.01510 0.11472 24 O 0.00858 -0.06990 -0.09684 25 O -0.00831 -0.06754 -0.09287 26 O -0.00264 0.16496 0.19385 27 O 0.05474 0.05504 -0.08883 28 O -0.06104 0.05812 -0.08134 29 O -0.00002 0.00556 -0.32230 30 O 0.00005 -0.02946 0.33749 31 O -0.47234 0.01476 -0.67665 32 O 0.47232 0.01470 -0.67661 33 O 0.00009 -0.01672 0.04207 34 O 0.00129 0.04467 0.20369 35 O 0.01685 -0.01292 -0.09034 36 O -0.01699 -0.01289 -0.09055 37 O 0.00069 0.04862 0.54631 38 O -0.00019 -0.02333 0.05161 39 O 0.01471 0.04199 -0.07790 40 O -0.01462 0.04432 -0.07414 41 O -0.06673 0.06323 0.03104 42 O 0.06732 0.06217 0.02796 43 O 0.00004 -0.00476 1.62830 44 O 0.00000 -0.00429 1.64746 45 O -0.00001 0.00732 1.63862 46 Ru 0.00007 -0.00571 1.61165 47 Ru -0.00013 0.01744 -2.53012 48 Ru -0.00014 0.02501 0.26836 49 Ru -0.00026 0.04232 -0.42944 50 Ru 0.00141 -0.13762 0.27267 51 Ru -0.00149 -0.04762 0.01421 52 Ru -0.01226 0.04345 -0.05282 53 Ru -0.01104 0.04119 -0.36729 54 Ru 0.00005 0.01318 1.64515 55 Ru -0.00002 0.01176 -2.48403 56 Ru -0.00003 -0.11937 0.38385 57 Ru -0.00008 0.06675 -0.38624 58 Ru 0.00146 0.18383 0.36740 59 Ru -0.00055 -0.06385 0.03983 60 Ru 0.00439 -0.64087 -0.13323 61 Ru -0.00002 -0.00404 1.62669 62 Ru -0.00008 -0.02438 -2.53309 63 Ru -0.00010 0.08038 0.33943 64 Ru 0.00005 -0.11124 -0.39146 65 Ru -0.00070 -0.04177 -0.29436 66 Ru -0.00077 0.00318 0.02517 67 Ru 0.00083 0.42482 -0.32764 68 O 0.00635 -0.02489 0.07389 69 Ni -0.00054 0.10071 0.19607 70 Ni -0.00324 -0.17959 0.05897 71 O -0.01366 0.06598 -0.03494 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197600 0.000044 20.154621 ( 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 -0.000871 0.013150 23.354054 ( 0.0000, 0.0000, 0.0000) 9 O 3.198238 -0.023351 22.791881 ( 0.0000, 0.0000, 0.0000) 10 O 1.248367 1.542891 21.411529 ( 0.0000, 0.0000, 0.0000) 11 O 5.146576 1.542789 21.410788 ( 0.0000, 0.0000, 0.0000) 12 O -0.000112 0.025987 25.808972 ( 0.0000, 0.0000, 0.0000) 13 O 4.398123 1.557010 24.760413 ( 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 3.197557 3.098806 20.168486 ( 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 -0.002850 3.077156 23.349015 ( 0.0000, 0.0000, 0.0000) 23 O 3.197672 3.111472 22.608174 ( 0.0000, 0.0000, 0.0000) 24 O 1.235629 4.669556 21.411491 ( 0.0000, 0.0000, 0.0000) 25 O 5.159559 4.669565 21.410697 ( 0.0000, 0.0000, 0.0000) 26 O -0.001226 3.069017 25.835769 ( 0.0000, 0.0000, 0.0000) 27 O 4.488958 4.724421 24.836769 ( 0.0000, 0.0000, 0.0000) 28 O 1.905301 4.724203 24.834886 ( 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 3.197551 6.226833 20.163287 ( 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 -0.001108 6.221242 23.376705 ( 0.0000, 0.0000, 0.0000) 38 O 3.197807 6.228206 22.581800 ( 0.0000, 0.0000, 0.0000) 39 O 1.240803 7.771445 21.420068 ( 0.0000, 0.0000, 0.0000) 40 O 5.154443 7.771182 21.419280 ( 0.0000, 0.0000, 0.0000) 41 O 4.472824 7.727490 24.786501 ( 0.0000, 0.0000, 0.0000) 42 O 1.921018 7.726444 24.784995 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000247 -0.006128 21.396677 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197552 1.514053 21.475452 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197165 0.022704 24.998951 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000132 1.552322 24.759622 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000352 3.106241 21.391703 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197607 4.662180 21.412948 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000742 4.622605 24.608189 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000086 6.220771 21.411541 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197617 7.817685 21.464909 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000511 7.813724 24.589459 ( 0.0000, 0.0000, 0.0000) 68 O 3.190868 -0.058970 26.685071 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197228 6.204652 24.521811 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197395 3.189078 24.580186 ( 0.0000, 0.0000, 1.1000) 71 O 1.996068 1.558539 24.760123 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:14:14 -2.54 +inf -511.014020 2 1 +4.8469 iter: 2 07:15:09 -3.12 -2.66 -511.358234 4 1 +4.8595 iter: 3 07:16:05 -3.60 -2.32 -510.932857 3 1 +4.8866 iter: 4 07:17:00 -4.03 -3.17 -510.922468 3 1 +4.8641 iter: 5 07:17:57 -4.39 -3.25 -510.919715 2 1 +4.8283 iter: 6 07:18:52 -4.84 -3.43 -510.918990 2 1 +4.8304 iter: 7 07:19:47 -5.09 -3.37 -510.921602 2 1 +4.8108 iter: 8 07:20:43 -5.06 -3.37 -510.918692 2 1 +4.8130 iter: 9 07:21:38 -5.26 -3.61 -510.918760 2 1 +4.8038 iter: 10 07:22:34 -5.37 -3.64 -510.918492 2 1 +4.7812 iter: 11 07:23:30 -5.81 -3.66 -510.919198 2 1 +4.7785 iter: 12 07:24:26 -5.82 -3.66 -510.918406 2 1 +4.7856 iter: 13 07:25:21 -5.73 -3.74 -510.918751 2 1 +4.7870 iter: 14 07:26:16 -5.68 -3.82 -510.918474 2 1 +4.7898 iter: 15 07:27:12 -5.65 -3.90 -510.919135 2 1 +4.7878 iter: 16 07:28:07 -5.70 -3.86 -510.918593 2 1 +4.7871 iter: 17 07:29:03 -6.01 -4.05 -510.918812 2 1 +4.7832 Converged after 17 iterations. Dipole moment: (-56.697594, -45.174130, -0.143771) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.787351) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009570) 1 O ( 0.000000, 0.000000, 0.029986) 2 O ( 0.000000, 0.000000, -0.022933) 3 O ( 0.000000, 0.000000, -0.022926) 4 O ( 0.000000, 0.000000, -0.026691) 5 O ( 0.000000, 0.000000, 0.006026) 6 O ( 0.000000, 0.000000, 0.000177) 7 O ( 0.000000, 0.000000, 0.000165) 8 O ( 0.000000, 0.000000, -0.008699) 9 O ( 0.000000, 0.000000, -0.006265) 10 O ( 0.000000, 0.000000, -0.001970) 11 O ( 0.000000, 0.000000, -0.001952) 12 O ( 0.000000, 0.000000, 0.190960) 13 O ( 0.000000, 0.000000, 0.067495) 14 O ( 0.000000, 0.000000, -0.009882) 15 O ( 0.000000, 0.000000, 0.026707) 16 O ( 0.000000, 0.000000, -0.022918) 17 O ( 0.000000, 0.000000, -0.022912) 18 O ( 0.000000, 0.000000, -0.009822) 19 O ( 0.000000, 0.000000, 0.000535) 20 O ( 0.000000, 0.000000, -0.001168) 21 O ( 0.000000, 0.000000, -0.001172) 22 O ( 0.000000, 0.000000, 0.010983) 23 O ( 0.000000, 0.000000, 0.073714) 24 O ( 0.000000, 0.000000, -0.001796) 25 O ( 0.000000, 0.000000, -0.001840) 26 O ( 0.000000, 0.000000, 0.210004) 27 O ( 0.000000, 0.000000, 0.005069) 28 O ( 0.000000, 0.000000, 0.005165) 29 O ( 0.000000, 0.000000, -0.018982) 30 O ( 0.000000, 0.000000, 0.027574) 31 O ( 0.000000, 0.000000, -0.025479) 32 O ( 0.000000, 0.000000, -0.025482) 33 O ( 0.000000, 0.000000, -0.009257) 34 O ( 0.000000, 0.000000, 0.000796) 35 O ( 0.000000, 0.000000, -0.000896) 36 O ( 0.000000, 0.000000, -0.000899) 37 O ( 0.000000, 0.000000, 0.009768) 38 O ( 0.000000, 0.000000, 0.054470) 39 O ( 0.000000, 0.000000, 0.001639) 40 O ( 0.000000, 0.000000, 0.001617) 41 O ( 0.000000, 0.000000, 0.026352) 42 O ( 0.000000, 0.000000, 0.026209) 43 O ( 0.000000, 0.000000, 0.164611) 44 O ( 0.000000, 0.000000, 0.159681) 45 O ( 0.000000, 0.000000, 0.160540) 46 Ru ( 0.000000, 0.000000, -0.337131) 47 Ru ( 0.000000, 0.000000, 0.662431) 48 Ru ( 0.000000, 0.000000, -0.099273) 49 Ru ( 0.000000, 0.000000, 0.077653) 50 Ru ( 0.000000, 0.000000, -0.091116) 51 Ru ( 0.000000, 0.000000, 0.009063) 52 Ru ( 0.000000, 0.000000, -0.048239) 53 Ru ( 0.000000, 0.000000, 1.217566) 54 Ru ( 0.000000, 0.000000, -0.291177) 55 Ru ( 0.000000, 0.000000, 0.630541) 56 Ru ( 0.000000, 0.000000, -0.087829) 57 Ru ( 0.000000, 0.000000, 0.007241) 58 Ru ( 0.000000, 0.000000, -0.056071) 59 Ru ( 0.000000, 0.000000, -0.111565) 60 Ru ( 0.000000, 0.000000, -0.494092) 61 Ru ( 0.000000, 0.000000, -0.354648) 62 Ru ( 0.000000, 0.000000, 0.674060) 63 Ru ( 0.000000, 0.000000, -0.078802) 64 Ru ( 0.000000, 0.000000, 0.011789) 65 Ru ( 0.000000, 0.000000, 0.114840) 66 Ru ( 0.000000, 0.000000, -0.116805) 67 Ru ( 0.000000, 0.000000, -0.226191) 68 O ( 0.000000, 0.000000, -0.049867) 69 Ni ( 0.000000, 0.000000, 1.093117) 70 Ni ( 0.000000, 0.000000, 1.195171) 71 O ( 0.000000, 0.000000, 0.068173) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +391.652423 Potential: -543.871820 External: +0.000000 XC: -381.267076 Entropy (-ST): -0.334167 Local: +22.734744 -------------------------- Free energy: -511.085896 Extrapolated: -510.918812 Dipole-layer corrected work functions: 5.632794, 6.068983 eV Spin contamination: 3.147398 electrons Fermi level: -5.85089 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05028 0.32727 -5.79752 0.08530 0 335 -5.98419 0.31166 -5.74060 0.03308 0 336 -5.96039 0.29978 -5.69778 0.01490 0 337 -5.90540 0.24947 -5.68632 0.01196 1 334 -6.05422 0.32772 -5.81493 0.10919 1 335 -5.97431 0.30730 -5.73920 0.03225 1 336 -5.93876 0.28430 -5.69286 0.01356 1 337 -5.87612 0.20785 -5.60785 0.00256 No gap Forces in eV/Ang: 0 O 0.00001 -0.01220 -0.28688 1 O 0.00005 0.00229 0.41568 2 O -0.47331 -0.01143 -0.67522 3 O 0.47339 -0.01144 -0.67521 4 O -0.00021 -0.00409 0.00082 5 O 0.00075 0.08513 0.19566 6 O 0.01456 0.00998 -0.08605 7 O -0.01462 0.01003 -0.08618 8 O 0.00578 -0.25101 0.09343 9 O -0.00371 -0.02902 0.05078 10 O -0.00965 0.00469 0.01680 11 O 0.00812 0.00343 0.01683 12 O 0.00030 0.05529 0.10477 13 O 0.01078 0.02725 -0.02578 14 O 0.00002 0.00400 -0.31089 15 O 0.00005 0.02630 0.37887 16 O -0.47107 -0.00449 -0.67616 17 O 0.47109 -0.00448 -0.67611 18 O -0.00024 0.01316 0.04718 19 O 0.00139 -0.13729 0.17432 20 O -0.05991 0.01233 -0.05029 21 O 0.05977 0.01227 -0.05045 22 O 0.01921 0.36220 0.15035 23 O 0.00061 0.00404 0.08175 24 O 0.00980 -0.02628 -0.06884 25 O -0.00931 -0.02514 -0.06484 26 O -0.00162 -0.00991 0.10827 27 O 0.08635 -0.06515 -0.06883 28 O -0.08820 -0.06575 -0.05755 29 O -0.00002 0.00535 -0.32353 30 O 0.00005 -0.02890 0.33902 31 O -0.47490 0.01441 -0.67584 32 O 0.47489 0.01435 -0.67580 33 O 0.00004 -0.01753 0.04235 34 O 0.00114 0.04468 0.17874 35 O 0.01632 -0.01468 -0.09097 36 O -0.01646 -0.01464 -0.09120 37 O -0.00087 0.02155 0.19706 38 O -0.00016 -0.02724 0.06457 39 O 0.01372 0.00440 -0.05470 40 O -0.01315 0.00601 -0.05105 41 O 0.04325 0.10611 0.03350 42 O -0.04711 0.10560 0.03216 43 O 0.00004 -0.00478 1.62687 44 O -0.00000 -0.00434 1.64590 45 O -0.00001 0.00744 1.63770 46 Ru 0.00007 -0.00641 1.61561 47 Ru -0.00012 0.01709 -2.53050 48 Ru -0.00017 0.02131 0.25431 49 Ru -0.00030 0.04312 -0.39282 50 Ru 0.00096 -0.01471 0.06455 51 Ru -0.00128 -0.03110 0.01464 52 Ru -0.00382 0.08415 -0.00853 53 Ru -0.00372 -0.06364 0.00065 54 Ru 0.00005 0.01426 1.65017 55 Ru -0.00004 0.01218 -2.48574 56 Ru -0.00005 -0.11558 0.36921 57 Ru -0.00008 0.04836 -0.37525 58 Ru 0.00025 0.02534 0.10211 59 Ru -0.00026 -0.02594 0.03644 60 Ru 0.00047 -0.41659 -0.02640 61 Ru -0.00001 -0.00429 1.63581 62 Ru -0.00009 -0.02480 -2.53444 63 Ru -0.00011 0.08064 0.33936 64 Ru 0.00004 -0.09410 -0.37907 65 Ru -0.00050 -0.02037 -0.03843 66 Ru -0.00068 -0.00019 0.01602 67 Ru -0.00043 0.26600 -0.19778 68 O 0.00572 -0.01356 0.04754 69 Ni -0.00020 0.10218 0.14724 70 Ni -0.00150 -0.08114 0.10361 71 O -0.01020 0.02584 -0.03171 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197596 0.000294 20.155265 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000727 0.008818 23.353822 ( 0.0000, 0.0000, 0.0000) 9 O 3.198138 -0.024623 22.793850 ( 0.0000, 0.0000, 0.0000) 10 O 1.248497 1.542870 21.410616 ( 0.0000, 0.0000, 0.0000) 11 O 5.146403 1.542738 21.409843 ( 0.0000, 0.0000, 0.0000) 12 O -0.000113 0.026856 25.812501 ( 0.0000, 0.0000, 0.0000) 13 O 4.398333 1.558357 24.760007 ( 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 3.197548 3.098800 20.169669 ( 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 -0.002446 3.083266 23.349850 ( 0.0000, 0.0000, 0.0000) 23 O 3.197675 3.111804 22.611170 ( 0.0000, 0.0000, 0.0000) 24 O 1.235761 4.668550 21.409329 ( 0.0000, 0.0000, 0.0000) 25 O 5.159430 4.668567 21.408614 ( 0.0000, 0.0000, 0.0000) 26 O -0.001270 3.068995 25.838847 ( 0.0000, 0.0000, 0.0000) 27 O 4.491152 4.724255 24.839482 ( 0.0000, 0.0000, 0.0000) 28 O 1.903022 4.724082 24.837751 ( 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 3.197551 6.226743 20.164089 ( 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 -0.001136 6.221226 23.381242 ( 0.0000, 0.0000, 0.0000) 38 O 3.197798 6.227803 22.583128 ( 0.0000, 0.0000, 0.0000) 39 O 1.241056 7.771633 21.418548 ( 0.0000, 0.0000, 0.0000) 40 O 5.154190 7.771404 21.417816 ( 0.0000, 0.0000, 0.0000) 41 O 4.474281 7.729959 24.788130 ( 0.0000, 0.0000, 0.0000) 42 O 1.919478 7.728844 24.786669 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000222 -0.007303 21.396428 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197526 1.513695 21.476969 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197087 0.026643 25.000676 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000186 1.550851 24.757910 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000339 3.107499 21.392601 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197597 4.661689 21.414025 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000718 4.613982 24.606239 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000099 6.220144 21.408882 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197598 7.817314 21.465952 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000506 7.819788 24.583849 ( 0.0000, 0.0000, 0.0000) 68 O 3.191122 -0.059359 26.686687 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197204 6.206437 24.524618 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197373 3.188864 24.584733 ( 0.0000, 0.0000, 1.1000) 71 O 1.995969 1.559890 24.759767 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:31:11 -2.73 +inf -511.336998 3 1 +4.3459 iter: 2 07:32:07 -2.66 -2.31 -514.561615 3 1 +3.9311 iter: 3 07:33:03 -2.95 -1.78 -510.924492 3 1 +4.7424 iter: 4 07:33:58 -3.71 -3.10 -510.928867 2 1 +4.7936 iter: 5 07:34:54 -4.04 -3.22 -510.931299 3 1 +4.8610 iter: 6 07:35:50 -4.32 -3.41 -510.930394 3 1 +4.8761 iter: 7 07:36:45 -4.57 -3.55 -510.932926 3 1 +4.8764 iter: 8 07:37:41 -5.27 -3.48 -510.930756 2 1 +4.8701 iter: 9 07:38:36 -5.45 -3.66 -510.931355 2 1 +4.8638 iter: 10 07:39:32 -5.57 -3.68 -510.931143 2 1 +4.8595 iter: 11 07:40:27 -5.87 -3.78 -510.931315 2 1 +4.8470 iter: 12 07:41:23 -5.62 -3.83 -510.930920 2 1 +4.8316 iter: 13 07:42:19 -6.04 -3.71 -510.931448 2 1 +4.8364 iter: 14 07:43:15 -5.97 -3.90 -510.931026 2 1 +4.8317 iter: 15 07:44:10 -5.93 -4.01 -510.930971 2 1 +4.8296 iter: 16 07:45:06 -6.14 -4.10 -510.930855 2 1 +4.8265 Converged after 16 iterations. Dipole moment: (-56.722319, -44.922279, -0.145563) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.830578) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009485) 1 O ( 0.000000, 0.000000, 0.030131) 2 O ( 0.000000, 0.000000, -0.022644) 3 O ( 0.000000, 0.000000, -0.022638) 4 O ( 0.000000, 0.000000, -0.027080) 5 O ( 0.000000, 0.000000, 0.005665) 6 O ( 0.000000, 0.000000, 0.000222) 7 O ( 0.000000, 0.000000, 0.000209) 8 O ( 0.000000, 0.000000, -0.008255) 9 O ( 0.000000, 0.000000, -0.006264) 10 O ( 0.000000, 0.000000, -0.001883) 11 O ( 0.000000, 0.000000, -0.001865) 12 O ( 0.000000, 0.000000, 0.191869) 13 O ( 0.000000, 0.000000, 0.067526) 14 O ( 0.000000, 0.000000, -0.009728) 15 O ( 0.000000, 0.000000, 0.026773) 16 O ( 0.000000, 0.000000, -0.022289) 17 O ( 0.000000, 0.000000, -0.022283) 18 O ( 0.000000, 0.000000, -0.010064) 19 O ( 0.000000, 0.000000, 0.000066) 20 O ( 0.000000, 0.000000, -0.001131) 21 O ( 0.000000, 0.000000, -0.001135) 22 O ( 0.000000, 0.000000, 0.012093) 23 O ( 0.000000, 0.000000, 0.073628) 24 O ( 0.000000, 0.000000, -0.001673) 25 O ( 0.000000, 0.000000, -0.001708) 26 O ( 0.000000, 0.000000, 0.209915) 27 O ( 0.000000, 0.000000, 0.005352) 28 O ( 0.000000, 0.000000, 0.005390) 29 O ( 0.000000, 0.000000, -0.018034) 30 O ( 0.000000, 0.000000, 0.027731) 31 O ( 0.000000, 0.000000, -0.024792) 32 O ( 0.000000, 0.000000, -0.024795) 33 O ( 0.000000, 0.000000, -0.009346) 34 O ( 0.000000, 0.000000, 0.000595) 35 O ( 0.000000, 0.000000, -0.000824) 36 O ( 0.000000, 0.000000, -0.000829) 37 O ( 0.000000, 0.000000, 0.009370) 38 O ( 0.000000, 0.000000, 0.054516) 39 O ( 0.000000, 0.000000, 0.001653) 40 O ( 0.000000, 0.000000, 0.001634) 41 O ( 0.000000, 0.000000, 0.026200) 42 O ( 0.000000, 0.000000, 0.026049) 43 O ( 0.000000, 0.000000, 0.164468) 44 O ( 0.000000, 0.000000, 0.159376) 45 O ( 0.000000, 0.000000, 0.160098) 46 Ru ( 0.000000, 0.000000, -0.333147) 47 Ru ( 0.000000, 0.000000, 0.662052) 48 Ru ( 0.000000, 0.000000, -0.097727) 49 Ru ( 0.000000, 0.000000, 0.074247) 50 Ru ( 0.000000, 0.000000, -0.086391) 51 Ru ( 0.000000, 0.000000, 0.003202) 52 Ru ( 0.000000, 0.000000, -0.050853) 53 Ru ( 0.000000, 0.000000, 1.236553) 54 Ru ( 0.000000, 0.000000, -0.287259) 55 Ru ( 0.000000, 0.000000, 0.628068) 56 Ru ( 0.000000, 0.000000, -0.086417) 57 Ru ( 0.000000, 0.000000, 0.004927) 58 Ru ( 0.000000, 0.000000, -0.049623) 59 Ru ( 0.000000, 0.000000, -0.108554) 60 Ru ( 0.000000, 0.000000, -0.487299) 61 Ru ( 0.000000, 0.000000, -0.340414) 62 Ru ( 0.000000, 0.000000, 0.672464) 63 Ru ( 0.000000, 0.000000, -0.077378) 64 Ru ( 0.000000, 0.000000, 0.009931) 65 Ru ( 0.000000, 0.000000, 0.115356) 66 Ru ( 0.000000, 0.000000, -0.119342) 67 Ru ( 0.000000, 0.000000, -0.234852) 68 O ( 0.000000, 0.000000, -0.051159) 69 Ni ( 0.000000, 0.000000, 1.099851) 70 Ni ( 0.000000, 0.000000, 1.190732) 71 O ( 0.000000, 0.000000, 0.068144) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +391.773176 Potential: -543.956917 External: +0.000000 XC: -381.322939 Entropy (-ST): -0.334890 Local: +22.743270 -------------------------- Free energy: -511.098300 Extrapolated: -510.930855 Dipole-layer corrected work functions: 5.629646, 6.071273 eV Spin contamination: 3.109400 electrons Fermi level: -5.85046 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05665 0.32802 -5.79794 0.08638 0 335 -5.98609 0.31259 -5.73791 0.03176 0 336 -5.96172 0.30083 -5.69960 0.01555 0 337 -5.90667 0.25159 -5.68464 0.01167 1 334 -6.05532 0.32788 -5.81280 0.10671 1 335 -5.97512 0.30789 -5.73844 0.03206 1 336 -5.93713 0.28328 -5.69438 0.01408 1 337 -5.87412 0.20539 -5.60597 0.00249 No gap Forces in eV/Ang: 0 O 0.00001 -0.01097 -0.28163 1 O 0.00004 0.00183 0.41290 2 O -0.47198 -0.01131 -0.67326 3 O 0.47205 -0.01133 -0.67325 4 O -0.00024 -0.00159 0.00380 5 O 0.00076 0.07931 0.17186 6 O 0.01587 0.01030 -0.08348 7 O -0.01595 0.01033 -0.08361 8 O 0.00534 -0.20679 0.05282 9 O -0.00334 -0.02549 0.06184 10 O -0.01480 0.00354 0.06263 11 O 0.01351 0.00245 0.06334 12 O -0.00012 0.07709 0.08331 13 O -0.00288 0.03918 -0.03389 14 O 0.00003 0.00136 -0.30423 15 O 0.00006 0.02679 0.37628 16 O -0.47098 -0.00495 -0.67434 17 O 0.47100 -0.00494 -0.67429 18 O -0.00030 0.00400 0.04545 19 O 0.00118 -0.13747 0.15398 20 O -0.06057 0.01112 -0.04766 21 O 0.06044 0.01107 -0.04787 22 O 0.01551 0.29960 0.11532 23 O 0.00073 0.00510 0.08955 24 O 0.00414 -0.02169 -0.04927 25 O -0.00445 -0.02019 -0.04476 26 O -0.00163 -0.06200 0.07118 27 O 0.07962 -0.05166 -0.06260 28 O -0.08187 -0.04983 -0.05128 29 O -0.00002 0.00530 -0.32251 30 O 0.00004 -0.02911 0.33661 31 O -0.47520 0.01476 -0.67407 32 O 0.47519 0.01471 -0.67403 33 O 0.00010 -0.01431 0.03653 34 O 0.00104 0.04303 0.17870 35 O 0.01586 -0.01367 -0.08834 36 O -0.01601 -0.01362 -0.08857 37 O 0.00219 0.01247 0.11092 38 O -0.00030 -0.03346 0.08122 39 O 0.00981 -0.00029 -0.04814 40 O -0.00897 0.00150 -0.04280 41 O 0.04195 0.08754 0.03043 42 O -0.04277 0.08890 0.03089 43 O 0.00004 -0.00408 1.62905 44 O -0.00001 -0.00472 1.64903 45 O -0.00000 0.00705 1.64154 46 Ru 0.00007 -0.00761 1.61607 47 Ru -0.00012 0.01675 -2.52461 48 Ru -0.00013 0.02289 0.27295 49 Ru -0.00023 0.04556 -0.39478 50 Ru 0.00002 0.00465 0.06444 51 Ru -0.00069 -0.03723 0.02265 52 Ru -0.00413 0.00807 -0.01358 53 Ru -0.00395 -0.00144 0.01083 54 Ru 0.00004 0.01510 1.64953 55 Ru -0.00005 0.01238 -2.47841 56 Ru -0.00009 -0.11535 0.39011 57 Ru -0.00005 0.03837 -0.36964 58 Ru 0.00044 0.00065 0.08852 59 Ru 0.00010 -0.01749 0.06218 60 Ru -0.00021 -0.24545 0.08221 61 Ru -0.00001 -0.00395 1.63875 62 Ru -0.00008 -0.02474 -2.52792 63 Ru -0.00011 0.08057 0.35641 64 Ru 0.00003 -0.08510 -0.37447 65 Ru -0.00045 0.00126 -0.01932 66 Ru 0.00003 0.00401 0.02190 67 Ru -0.00177 0.11777 -0.03983 68 O 0.00726 -0.02189 0.04310 69 Ni 0.00010 0.09838 0.14365 70 Ni -0.00073 -0.05490 0.07048 71 O 0.00422 0.03743 -0.03808 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197586 0.001203 20.157508 ( 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 -0.000210 -0.005730 23.355137 ( 0.0000, 0.0000, 0.0000) 9 O 3.197748 -0.028374 22.800020 ( 0.0000, 0.0000, 0.0000) 10 O 1.248540 1.542795 21.409197 ( 0.0000, 0.0000, 0.0000) 11 O 5.146234 1.542568 21.408383 ( 0.0000, 0.0000, 0.0000) 12 O -0.000134 0.030614 25.823879 ( 0.0000, 0.0000, 0.0000) 13 O 4.398286 1.562805 24.757702 ( 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 3.197521 3.098661 20.174023 ( 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 -0.001196 3.103983 23.356104 ( 0.0000, 0.0000, 0.0000) 23 O 3.197700 3.112581 22.621268 ( 0.0000, 0.0000, 0.0000) 24 O 1.235843 4.664366 21.402326 ( 0.0000, 0.0000, 0.0000) 25 O 5.159329 4.664415 21.401930 ( 0.0000, 0.0000, 0.0000) 26 O -0.001451 3.066966 25.848473 ( 0.0000, 0.0000, 0.0000) 27 O 4.497679 4.720791 24.842257 ( 0.0000, 0.0000, 0.0000) 28 O 1.896257 4.720783 24.841049 ( 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 3.197558 6.226429 20.166851 ( 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 -0.001052 6.222106 23.390138 ( 0.0000, 0.0000, 0.0000) 38 O 3.197773 6.225960 22.588787 ( 0.0000, 0.0000, 0.0000) 39 O 1.241714 7.772820 21.413241 ( 0.0000, 0.0000, 0.0000) 40 O 5.153544 7.772734 21.412810 ( 0.0000, 0.0000, 0.0000) 41 O 4.478294 7.739993 24.789712 ( 0.0000, 0.0000, 0.0000) 42 O 1.915358 7.738630 24.788391 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000172 -0.010151 21.398554 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197450 1.511876 21.482557 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196714 0.036186 25.005041 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000487 1.548286 24.749173 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000294 3.110491 21.399108 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197580 4.660216 21.419065 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000663 4.597195 24.613959 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000149 6.218787 21.400588 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197553 7.816483 21.469553 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000515 7.828101 24.579907 ( 0.0000, 0.0000, 0.0000) 68 O 3.191996 -0.061244 26.691976 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197142 6.213233 24.536272 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197340 3.187162 24.598398 ( 0.0000, 0.0000, 1.1000) 71 O 1.996099 1.564318 24.756965 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:47:14 -1.94 +inf -512.722664 3 1 +4.3174 iter: 2 07:48:09 -1.89 -1.94 -533.712942 4 1 +2.7708 iter: 3 07:49:05 -2.17 -1.45 -511.002675 4 1 +4.5807 iter: 4 07:50:00 -3.02 -2.55 -510.948132 3 1 +4.7873 iter: 5 07:50:57 -3.28 -2.82 -510.949102 3 1 +4.9800 iter: 6 07:51:52 -3.88 -3.00 -510.952793 3 1 +5.0566 iter: 7 07:52:48 -3.92 -2.99 -510.958099 3 1 +5.0541 iter: 8 07:53:43 -4.45 -2.96 -510.943504 3 1 +5.0576 iter: 9 07:54:39 -4.49 -3.19 -510.942228 2 1 +5.0560 iter: 10 07:55:34 -4.46 -3.28 -510.941553 2 1 +5.0419 iter: 11 07:56:30 -5.22 -3.36 -510.943134 2 1 +5.0249 iter: 12 07:57:26 -5.14 -3.34 -510.940897 2 1 +5.0302 iter: 13 07:58:21 -5.28 -3.37 -510.941050 2 1 +5.0243 iter: 14 07:59:17 -5.38 -3.43 -510.941139 2 1 +5.0200 iter: 15 08:00:13 -5.17 -3.50 -510.941813 3 1 +5.0049 iter: 16 08:01:08 -5.77 -3.57 -510.940669 2 1 +5.0107 iter: 17 08:02:04 -5.74 -3.56 -510.940927 2 1 +5.0010 iter: 18 08:02:59 -5.59 -3.69 -510.940866 2 1 +4.9951 iter: 19 08:03:55 -5.57 -3.73 -510.940798 2 1 +4.9918 iter: 20 08:04:51 -5.60 -3.79 -510.940169 2 1 +4.9892 iter: 21 08:05:46 -6.05 -3.83 -510.940603 2 1 +4.9794 iter: 22 08:06:42 -6.41 -4.01 -510.940464 2 1 +4.9776 Converged after 22 iterations. Dipole moment: (-56.805813, -43.946509, -0.141814) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.989926) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009384) 1 O ( 0.000000, 0.000000, 0.030561) 2 O ( 0.000000, 0.000000, -0.021890) 3 O ( 0.000000, 0.000000, -0.021886) 4 O ( 0.000000, 0.000000, -0.028086) 5 O ( 0.000000, 0.000000, 0.005250) 6 O ( 0.000000, 0.000000, 0.000397) 7 O ( 0.000000, 0.000000, 0.000383) 8 O ( 0.000000, 0.000000, -0.007848) 9 O ( 0.000000, 0.000000, -0.006875) 10 O ( 0.000000, 0.000000, -0.001457) 11 O ( 0.000000, 0.000000, -0.001447) 12 O ( 0.000000, 0.000000, 0.198387) 13 O ( 0.000000, 0.000000, 0.068379) 14 O ( 0.000000, 0.000000, -0.008925) 15 O ( 0.000000, 0.000000, 0.027021) 16 O ( 0.000000, 0.000000, -0.020909) 17 O ( 0.000000, 0.000000, -0.020905) 18 O ( 0.000000, 0.000000, -0.010690) 19 O ( 0.000000, 0.000000, -0.000517) 20 O ( 0.000000, 0.000000, -0.001075) 21 O ( 0.000000, 0.000000, -0.001075) 22 O ( 0.000000, 0.000000, 0.013358) 23 O ( 0.000000, 0.000000, 0.073586) 24 O ( 0.000000, 0.000000, -0.001545) 25 O ( 0.000000, 0.000000, -0.001559) 26 O ( 0.000000, 0.000000, 0.207515) 27 O ( 0.000000, 0.000000, 0.008756) 28 O ( 0.000000, 0.000000, 0.008662) 29 O ( 0.000000, 0.000000, -0.016207) 30 O ( 0.000000, 0.000000, 0.028139) 31 O ( 0.000000, 0.000000, -0.023270) 32 O ( 0.000000, 0.000000, -0.023273) 33 O ( 0.000000, 0.000000, -0.009575) 34 O ( 0.000000, 0.000000, 0.000266) 35 O ( 0.000000, 0.000000, -0.000667) 36 O ( 0.000000, 0.000000, -0.000673) 37 O ( 0.000000, 0.000000, 0.008572) 38 O ( 0.000000, 0.000000, 0.056377) 39 O ( 0.000000, 0.000000, 0.001545) 40 O ( 0.000000, 0.000000, 0.001535) 41 O ( 0.000000, 0.000000, 0.026861) 42 O ( 0.000000, 0.000000, 0.026746) 43 O ( 0.000000, 0.000000, 0.164434) 44 O ( 0.000000, 0.000000, 0.159060) 45 O ( 0.000000, 0.000000, 0.159410) 46 Ru ( 0.000000, 0.000000, -0.324605) 47 Ru ( 0.000000, 0.000000, 0.659788) 48 Ru ( 0.000000, 0.000000, -0.096259) 49 Ru ( 0.000000, 0.000000, 0.072411) 50 Ru ( 0.000000, 0.000000, -0.082965) 51 Ru ( 0.000000, 0.000000, -0.013899) 52 Ru ( 0.000000, 0.000000, -0.055058) 53 Ru ( 0.000000, 0.000000, 1.273518) 54 Ru ( 0.000000, 0.000000, -0.275510) 55 Ru ( 0.000000, 0.000000, 0.622231) 56 Ru ( 0.000000, 0.000000, -0.084829) 57 Ru ( 0.000000, 0.000000, -0.000221) 58 Ru ( 0.000000, 0.000000, -0.034682) 59 Ru ( 0.000000, 0.000000, -0.100324) 60 Ru ( 0.000000, 0.000000, -0.454796) 61 Ru ( 0.000000, 0.000000, -0.311282) 62 Ru ( 0.000000, 0.000000, 0.669612) 63 Ru ( 0.000000, 0.000000, -0.076315) 64 Ru ( 0.000000, 0.000000, 0.007114) 65 Ru ( 0.000000, 0.000000, 0.118838) 66 Ru ( 0.000000, 0.000000, -0.122384) 67 Ru ( 0.000000, 0.000000, -0.252893) 68 O ( 0.000000, 0.000000, -0.054349) 69 Ni ( 0.000000, 0.000000, 1.135291) 70 Ni ( 0.000000, 0.000000, 1.193510) 71 O ( 0.000000, 0.000000, 0.068788) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +391.598679 Potential: -543.794393 External: +0.000000 XC: -381.322707 Entropy (-ST): -0.334770 Local: +22.745342 -------------------------- Free energy: -511.107849 Extrapolated: -510.940464 Dipole-layer corrected work functions: 5.629727, 6.059979 eV Spin contamination: 3.016807 electrons Fermi level: -5.84485 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06690 0.32945 -5.79534 0.09028 0 335 -5.99615 0.31791 -5.72881 0.02980 0 336 -5.96021 0.30316 -5.69389 0.01552 0 337 -5.90483 0.25615 -5.67615 0.01104 1 334 -6.05269 0.32819 -5.80037 0.09706 1 335 -5.97029 0.30825 -5.73094 0.03098 1 336 -5.93370 0.28511 -5.68848 0.01400 1 337 -5.86898 0.20612 -5.59814 0.00238 No gap Forces in eV/Ang: 0 O 0.00001 -0.00950 -0.28767 1 O 0.00004 0.00110 0.41680 2 O -0.47249 -0.01181 -0.67351 3 O 0.47255 -0.01182 -0.67349 4 O -0.00042 -0.00900 -0.01211 5 O 0.00048 0.08330 0.16287 6 O 0.01516 0.01210 -0.08376 7 O -0.01526 0.01207 -0.08394 8 O -0.00060 0.11221 -0.04969 9 O -0.00112 0.02102 0.04254 10 O -0.05441 0.01159 0.16446 11 O 0.05508 0.01211 0.16753 12 O -0.00022 0.19597 -0.07168 13 O 0.00886 0.03118 0.00539 14 O 0.00004 -0.00210 -0.30927 15 O 0.00009 0.02916 0.37592 16 O -0.47509 -0.00507 -0.67545 17 O 0.47510 -0.00507 -0.67541 18 O -0.00038 -0.02239 0.03495 19 O 0.00022 -0.15847 0.17817 20 O -0.06505 0.00999 -0.04597 21 O 0.06495 0.01002 -0.04633 22 O 0.00660 -0.00441 -0.00465 23 O 0.00078 -0.02378 -0.00770 24 O 0.01990 0.04109 0.04140 25 O -0.02104 0.04117 0.04201 26 O -0.00060 -0.25894 -0.03128 27 O -0.00076 -0.00916 -0.04981 28 O -0.00343 -0.01180 -0.04410 29 O -0.00003 0.00316 -0.32699 30 O 0.00003 -0.03047 0.33904 31 O -0.47792 0.01542 -0.67499 32 O 0.47791 0.01540 -0.67496 33 O 0.00035 -0.01949 0.01993 34 O 0.00049 0.03991 0.12303 35 O 0.01330 -0.01381 -0.08656 36 O -0.01342 -0.01379 -0.08687 37 O 0.00745 -0.03241 -0.11762 38 O -0.00080 -0.02829 0.06612 39 O -0.00628 -0.03757 0.01387 40 O 0.00622 -0.03622 0.01793 41 O -0.00291 0.02317 0.04723 42 O 0.00223 0.02818 0.04927 43 O 0.00004 -0.00243 1.63167 44 O -0.00001 -0.00565 1.65372 45 O 0.00000 0.00619 1.64767 46 Ru 0.00003 -0.00945 1.61869 47 Ru -0.00012 0.01600 -2.52267 48 Ru 0.00000 0.02566 0.30293 49 Ru -0.00006 0.05563 -0.37340 50 Ru -0.00057 0.05561 -0.09153 51 Ru -0.00012 -0.01259 -0.01522 52 Ru 0.00269 -0.06304 0.04024 53 Ru 0.00286 -0.02359 0.38140 54 Ru 0.00001 0.01769 1.65365 55 Ru -0.00004 0.01261 -2.47361 56 Ru -0.00018 -0.11584 0.43365 57 Ru -0.00000 0.01453 -0.36457 58 Ru -0.00018 -0.07856 -0.16396 59 Ru 0.00034 0.00358 0.04859 60 Ru -0.00310 0.13668 0.17459 61 Ru -0.00001 -0.00493 1.64662 62 Ru -0.00006 -0.02466 -2.52503 63 Ru -0.00011 0.08084 0.38715 64 Ru 0.00001 -0.06502 -0.37890 65 Ru 0.00031 0.02202 0.18802 66 Ru 0.00104 -0.03021 -0.00012 67 Ru -0.00453 -0.07444 0.15078 68 O 0.00643 0.00491 -0.01393 69 Ni 0.00117 0.05809 0.08377 70 Ni -0.00042 0.02244 0.01503 71 O -0.01127 0.02826 0.00919 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197584 0.001077 20.157389 ( 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 -0.000249 -0.003422 23.354262 ( 0.0000, 0.0000, 0.0000) 9 O 3.197768 -0.028180 22.800359 ( 0.0000, 0.0000, 0.0000) 10 O 1.248029 1.542905 21.410604 ( 0.0000, 0.0000, 0.0000) 11 O 5.146766 1.542695 21.409818 ( 0.0000, 0.0000, 0.0000) 12 O -0.000138 0.033547 25.822572 ( 0.0000, 0.0000, 0.0000) 13 O 4.398096 1.562721 24.757908 ( 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 3.197519 3.098388 20.174187 ( 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 -0.001257 3.101841 23.355201 ( 0.0000, 0.0000, 0.0000) 23 O 3.197699 3.112431 22.620604 ( 0.0000, 0.0000, 0.0000) 24 O 1.236019 4.665192 21.403224 ( 0.0000, 0.0000, 0.0000) 25 O 5.159143 4.665229 21.402795 ( 0.0000, 0.0000, 0.0000) 26 O -0.001438 3.062902 25.847313 ( 0.0000, 0.0000, 0.0000) 27 O 4.497425 4.720686 24.842785 ( 0.0000, 0.0000, 0.0000) 28 O 1.896495 4.720640 24.841555 ( 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 3.197560 6.226346 20.166779 ( 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 -0.000987 6.221327 23.386404 ( 0.0000, 0.0000, 0.0000) 38 O 3.197766 6.225825 22.589160 ( 0.0000, 0.0000, 0.0000) 39 O 1.241538 7.772263 21.413835 ( 0.0000, 0.0000, 0.0000) 40 O 5.153716 7.772176 21.413401 ( 0.0000, 0.0000, 0.0000) 41 O 4.478627 7.739735 24.790308 ( 0.0000, 0.0000, 0.0000) 42 O 1.915045 7.738444 24.789021 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000182 -0.009329 21.396759 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197456 1.511978 21.482402 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196789 0.035206 25.005391 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000408 1.548416 24.753831 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000300 3.109379 21.396176 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197583 4.660409 21.419193 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000705 4.600707 24.614747 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000141 6.219095 21.402953 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197566 7.816283 21.469334 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000554 7.826461 24.581488 ( 0.0000, 0.0000, 0.0000) 68 O 3.192025 -0.061119 26.691863 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197154 6.213243 24.535879 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197352 3.188311 24.598094 ( 0.0000, 0.0000, 1.1000) 71 O 1.996214 1.564261 24.757299 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:08:49 -3.26 +inf -510.966950 3 1 +4.9380 iter: 2 08:09:45 -3.90 -3.05 -511.006409 3 1 +4.9262 iter: 3 08:10:41 -4.31 -2.71 -510.949080 3 1 +4.9404 iter: 4 08:11:37 -4.75 -3.45 -510.945974 3 1 +4.9481 iter: 5 08:12:32 -5.09 -3.68 -510.946091 2 1 +4.9461 iter: 6 08:13:27 -5.45 -3.78 -510.945731 2 1 +4.9475 iter: 7 08:14:23 -5.54 -3.66 -510.946223 2 1 +4.9430 iter: 8 08:15:19 -5.84 -3.85 -510.945920 2 1 +4.9412 iter: 9 08:16:15 -6.06 -3.96 -510.945988 2 1 +4.9374 iter: 10 08:17:10 -6.43 -4.00 -510.945804 2 1 +4.9343 iter: 11 08:18:06 -6.82 -3.99 -510.946052 2 1 +4.9319 iter: 12 08:19:01 -6.86 -4.04 -510.945881 2 1 +4.9303 Converged after 12 iterations. Dipole moment: (-56.804309, -44.357714, -0.139658) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.934441) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009935) 1 O ( 0.000000, 0.000000, 0.030312) 2 O ( 0.000000, 0.000000, -0.022999) 3 O ( 0.000000, 0.000000, -0.022994) 4 O ( 0.000000, 0.000000, -0.027909) 5 O ( 0.000000, 0.000000, 0.005568) 6 O ( 0.000000, 0.000000, 0.000295) 7 O ( 0.000000, 0.000000, 0.000282) 8 O ( 0.000000, 0.000000, -0.007980) 9 O ( 0.000000, 0.000000, -0.006771) 10 O ( 0.000000, 0.000000, -0.001582) 11 O ( 0.000000, 0.000000, -0.001573) 12 O ( 0.000000, 0.000000, 0.199090) 13 O ( 0.000000, 0.000000, 0.068226) 14 O ( 0.000000, 0.000000, -0.009539) 15 O ( 0.000000, 0.000000, 0.026776) 16 O ( 0.000000, 0.000000, -0.022069) 17 O ( 0.000000, 0.000000, -0.022066) 18 O ( 0.000000, 0.000000, -0.010532) 19 O ( 0.000000, 0.000000, -0.000198) 20 O ( 0.000000, 0.000000, -0.001175) 21 O ( 0.000000, 0.000000, -0.001176) 22 O ( 0.000000, 0.000000, 0.013040) 23 O ( 0.000000, 0.000000, 0.073766) 24 O ( 0.000000, 0.000000, -0.001484) 25 O ( 0.000000, 0.000000, -0.001501) 26 O ( 0.000000, 0.000000, 0.209352) 27 O ( 0.000000, 0.000000, 0.008218) 28 O ( 0.000000, 0.000000, 0.008129) 29 O ( 0.000000, 0.000000, -0.017400) 30 O ( 0.000000, 0.000000, 0.027836) 31 O ( 0.000000, 0.000000, -0.024559) 32 O ( 0.000000, 0.000000, -0.024561) 33 O ( 0.000000, 0.000000, -0.009543) 34 O ( 0.000000, 0.000000, 0.000620) 35 O ( 0.000000, 0.000000, -0.000783) 36 O ( 0.000000, 0.000000, -0.000789) 37 O ( 0.000000, 0.000000, 0.008734) 38 O ( 0.000000, 0.000000, 0.056506) 39 O ( 0.000000, 0.000000, 0.001670) 40 O ( 0.000000, 0.000000, 0.001657) 41 O ( 0.000000, 0.000000, 0.026537) 42 O ( 0.000000, 0.000000, 0.026415) 43 O ( 0.000000, 0.000000, 0.164991) 44 O ( 0.000000, 0.000000, 0.159562) 45 O ( 0.000000, 0.000000, 0.160028) 46 Ru ( 0.000000, 0.000000, -0.340216) 47 Ru ( 0.000000, 0.000000, 0.664169) 48 Ru ( 0.000000, 0.000000, -0.098085) 49 Ru ( 0.000000, 0.000000, 0.074962) 50 Ru ( 0.000000, 0.000000, -0.084840) 51 Ru ( 0.000000, 0.000000, -0.011602) 52 Ru ( 0.000000, 0.000000, -0.053765) 53 Ru ( 0.000000, 0.000000, 1.274550) 54 Ru ( 0.000000, 0.000000, -0.288992) 55 Ru ( 0.000000, 0.000000, 0.626853) 56 Ru ( 0.000000, 0.000000, -0.086820) 57 Ru ( 0.000000, 0.000000, -0.000227) 58 Ru ( 0.000000, 0.000000, -0.037666) 59 Ru ( 0.000000, 0.000000, -0.099930) 60 Ru ( 0.000000, 0.000000, -0.463374) 61 Ru ( 0.000000, 0.000000, -0.329472) 62 Ru ( 0.000000, 0.000000, 0.674852) 63 Ru ( 0.000000, 0.000000, -0.078542) 64 Ru ( 0.000000, 0.000000, 0.008132) 65 Ru ( 0.000000, 0.000000, 0.122025) 66 Ru ( 0.000000, 0.000000, -0.121091) 67 Ru ( 0.000000, 0.000000, -0.257743) 68 O ( 0.000000, 0.000000, -0.053839) 69 Ni ( 0.000000, 0.000000, 1.132768) 70 Ni ( 0.000000, 0.000000, 1.194898) 71 O ( 0.000000, 0.000000, 0.068668) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +391.374489 Potential: -543.553706 External: +0.000000 XC: -381.323699 Entropy (-ST): -0.334139 Local: +22.724103 -------------------------- Free energy: -511.112950 Extrapolated: -510.945881 Dipole-layer corrected work functions: 5.630678, 6.054388 eV Spin contamination: 3.101549 electrons Fermi level: -5.84253 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06101 0.32917 -5.79223 0.08925 0 335 -5.99149 0.31721 -5.72678 0.02996 0 336 -5.95528 0.30169 -5.69152 0.01551 0 337 -5.90118 0.25456 -5.67382 0.01104 1 334 -6.05017 0.32817 -5.79936 0.09887 1 335 -5.96734 0.30796 -5.72972 0.03160 1 336 -5.93069 0.28453 -5.68583 0.01391 1 337 -5.86649 0.20585 -5.59636 0.00241 No gap Forces in eV/Ang: 0 O 0.00000 -0.00565 -0.28787 1 O 0.00005 0.00098 0.41921 2 O -0.46959 -0.01201 -0.67506 3 O 0.46966 -0.01202 -0.67504 4 O -0.00036 -0.01218 -0.01878 5 O 0.00047 0.08451 0.18378 6 O 0.01498 0.01154 -0.08478 7 O -0.01507 0.01154 -0.08495 8 O -0.00045 0.13268 -0.07431 9 O -0.00120 0.02240 0.03857 10 O -0.06450 0.01504 0.13986 11 O 0.06654 0.01582 0.14292 12 O -0.00085 0.21399 -0.07145 13 O 0.00673 0.00876 0.00960 14 O 0.00004 -0.00439 -0.30960 15 O 0.00010 0.02880 0.38046 16 O -0.47144 -0.00546 -0.67665 17 O 0.47145 -0.00546 -0.67660 18 O -0.00046 -0.03225 0.02522 19 O 0.00042 -0.15630 0.20878 20 O -0.06325 0.00986 -0.04522 21 O 0.06313 0.00989 -0.04548 22 O 0.00618 -0.04758 -0.02380 23 O 0.00005 -0.02856 -0.03669 24 O 0.02622 0.06142 0.03692 25 O -0.02747 0.06119 0.03659 26 O -0.00115 -0.34820 0.00977 27 O 0.00319 -0.00558 -0.02803 28 O -0.00654 -0.00915 -0.02265 29 O -0.00004 0.00229 -0.32660 30 O 0.00004 -0.02999 0.34255 31 O -0.47428 0.01603 -0.67621 32 O 0.47426 0.01600 -0.67618 33 O 0.00026 -0.01882 0.01283 34 O 0.00061 0.04043 0.10614 35 O 0.01520 -0.01409 -0.08647 36 O -0.01533 -0.01410 -0.08672 37 O 0.00660 -0.07750 -0.13421 38 O -0.00073 -0.02494 0.06261 39 O -0.00846 -0.05158 0.01278 40 O 0.00809 -0.05031 0.01615 41 O -0.00683 0.00229 0.04660 42 O 0.00755 0.00765 0.04787 43 O 0.00004 -0.00282 1.62658 44 O -0.00001 -0.00561 1.64842 45 O -0.00000 0.00671 1.64178 46 Ru 0.00003 -0.00941 1.60931 47 Ru -0.00013 0.01541 -2.52488 48 Ru -0.00005 0.02536 0.29716 49 Ru -0.00007 0.05343 -0.38863 50 Ru 0.00032 -0.00177 0.00014 51 Ru -0.00109 -0.02101 0.00656 52 Ru 0.00048 -0.01881 0.00202 53 Ru 0.00064 -0.00653 0.20679 54 Ru 0.00001 0.01798 1.64466 55 Ru -0.00003 0.01302 -2.47574 56 Ru -0.00023 -0.11590 0.42503 57 Ru 0.00005 0.02555 -0.35861 58 Ru 0.00116 0.00785 -0.02674 59 Ru -0.00025 -0.01994 0.03752 60 Ru -0.00020 -0.06766 0.10296 61 Ru -0.00001 -0.00540 1.63689 62 Ru -0.00006 -0.02446 -2.52770 63 Ru -0.00017 0.08105 0.38438 64 Ru 0.00007 -0.07379 -0.37371 65 Ru 0.00045 0.00411 0.08450 66 Ru -0.00006 -0.01568 0.00229 67 Ru -0.00206 0.03697 0.03765 68 O 0.00621 0.00563 -0.00757 69 Ni 0.00058 0.06767 0.09744 70 Ni -0.00114 0.00116 0.01859 71 O -0.01359 0.00773 0.01299 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu OO O O O Ni Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197562 0.000504 20.157409 ( 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 -0.000293 0.009257 23.344437 ( 0.0000, 0.0000, 0.0000) 9 O 3.197754 -0.029105 22.806929 ( 0.0000, 0.0000, 0.0000) 10 O 1.243776 1.543831 21.419354 ( 0.0000, 0.0000, 0.0000) 11 O 5.151181 1.543720 21.418720 ( 0.0000, 0.0000, 0.0000) 12 O -0.000212 0.060701 25.818579 ( 0.0000, 0.0000, 0.0000) 13 O 4.396407 1.563912 24.758934 ( 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 3.197482 3.095617 20.177322 ( 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 -0.001138 3.092515 23.347632 ( 0.0000, 0.0000, 0.0000) 23 O 3.197652 3.111730 22.619775 ( 0.0000, 0.0000, 0.0000) 24 O 1.237677 4.670967 21.406562 ( 0.0000, 0.0000, 0.0000) 25 O 5.157389 4.670907 21.405978 ( 0.0000, 0.0000, 0.0000) 26 O -0.001425 3.025520 25.845236 ( 0.0000, 0.0000, 0.0000) 27 O 4.500457 4.719641 24.854429 ( 0.0000, 0.0000, 0.0000) 28 O 1.893207 4.719404 24.853256 ( 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 3.197575 6.225682 20.167300 ( 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 -0.000513 6.212993 23.360874 ( 0.0000, 0.0000, 0.0000) 38 O 3.197697 6.224162 22.594269 ( 0.0000, 0.0000, 0.0000) 39 O 1.240349 7.767315 21.415941 ( 0.0000, 0.0000, 0.0000) 40 O 5.154869 7.767263 21.415587 ( 0.0000, 0.0000, 0.0000) 41 O 4.484575 7.740977 24.798102 ( 0.0000, 0.0000, 0.0000) 42 O 1.909247 7.740211 24.797198 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000199 -0.006671 21.384757 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197429 1.511735 21.485361 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197185 0.035580 25.010096 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000060 1.548213 24.780117 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000263 3.105668 21.378755 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197573 4.660409 21.421932 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000885 4.606636 24.614931 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000099 6.220141 21.412835 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197592 7.814794 21.469640 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000771 7.826608 24.580998 ( 0.0000, 0.0000, 0.0000) 68 O 3.192761 -0.060912 26.694325 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197178 6.217099 24.537641 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197419 3.197598 24.603985 ( 0.0000, 0.0000, 1.1000) 71 O 1.997323 1.565819 24.759553 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:21:09 -1.79 +inf -511.103834 3 1 +4.6092 iter: 2 08:22:05 -2.68 -2.55 -511.134137 3 1 +4.2533 iter: 3 08:23:01 -3.26 -2.43 -510.982657 3 1 +4.5945 iter: 4 08:23:57 -3.33 -2.71 -510.907882 3 1 +4.7491 iter: 5 08:24:52 -3.86 -2.97 -510.905556 3 1 +4.7809 iter: 6 08:25:48 -3.99 -3.08 -510.911766 3 1 +4.8674 iter: 7 08:26:43 -4.11 -2.95 -510.903688 3 1 +4.8641 iter: 8 08:27:39 -4.37 -3.20 -510.901173 2 1 +4.8741 iter: 9 08:28:34 -4.54 -3.25 -510.900657 2 1 +4.8761 iter: 10 08:29:30 -5.00 -3.25 -510.898327 2 1 +4.8698 iter: 11 08:30:26 -5.15 -3.27 -510.898778 2 1 +4.8578 iter: 12 08:31:21 -5.05 -3.32 -510.896761 2 1 +4.8484 iter: 13 08:32:17 -4.86 -3.41 -510.896807 2 1 +4.8361 iter: 14 08:33:12 -4.87 -3.47 -510.895593 2 1 +4.8388 iter: 15 08:34:08 -4.92 -3.44 -510.896084 2 1 +4.8319 iter: 16 08:35:04 -5.15 -3.62 -510.895226 2 1 +4.8351 iter: 17 08:35:59 -5.15 -3.69 -510.895406 2 1 +4.8367 iter: 18 08:36:55 -5.54 -3.79 -510.895056 2 1 +4.8409 iter: 19 08:37:51 -5.87 -3.70 -510.895618 2 1 +4.8394 iter: 20 08:38:46 -6.18 -3.81 -510.895328 2 1 +4.8420 iter: 21 08:39:41 -6.19 -3.85 -510.895464 2 1 +4.8434 iter: 22 08:40:37 -6.33 -3.90 -510.895284 2 1 +4.8441 iter: 23 08:41:33 -6.53 -3.89 -510.895606 2 1 +4.8431 iter: 24 08:42:28 -6.60 -3.91 -510.895312 2 1 +4.8437 iter: 25 08:43:24 -6.41 -3.97 -510.895439 2 1 +4.8428 iter: 26 08:44:19 -6.38 -4.00 -510.895275 2 1 +4.8433 Converged after 26 iterations. Dipole moment: (-56.840761, -47.192024, -0.125751) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.843581) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010645) 1 O ( 0.000000, 0.000000, 0.030180) 2 O ( 0.000000, 0.000000, -0.022979) 3 O ( 0.000000, 0.000000, -0.022970) 4 O ( 0.000000, 0.000000, -0.027857) 5 O ( 0.000000, 0.000000, 0.005856) 6 O ( 0.000000, 0.000000, 0.000138) 7 O ( 0.000000, 0.000000, 0.000129) 8 O ( 0.000000, 0.000000, -0.007212) 9 O ( 0.000000, 0.000000, -0.005158) 10 O ( 0.000000, 0.000000, -0.002289) 11 O ( 0.000000, 0.000000, -0.002286) 12 O ( 0.000000, 0.000000, 0.202676) 13 O ( 0.000000, 0.000000, 0.065491) 14 O ( 0.000000, 0.000000, -0.010502) 15 O ( 0.000000, 0.000000, 0.026594) 16 O ( 0.000000, 0.000000, -0.023019) 17 O ( 0.000000, 0.000000, -0.023018) 18 O ( 0.000000, 0.000000, -0.010247) 19 O ( 0.000000, 0.000000, -0.000188) 20 O ( 0.000000, 0.000000, -0.001296) 21 O ( 0.000000, 0.000000, -0.001300) 22 O ( 0.000000, 0.000000, 0.014590) 23 O ( 0.000000, 0.000000, 0.074325) 24 O ( 0.000000, 0.000000, -0.001196) 25 O ( 0.000000, 0.000000, -0.001227) 26 O ( 0.000000, 0.000000, 0.217678) 27 O ( 0.000000, 0.000000, 0.005733) 28 O ( 0.000000, 0.000000, 0.005623) 29 O ( 0.000000, 0.000000, -0.020979) 30 O ( 0.000000, 0.000000, 0.027473) 31 O ( 0.000000, 0.000000, -0.025713) 32 O ( 0.000000, 0.000000, -0.025714) 33 O ( 0.000000, 0.000000, -0.010175) 34 O ( 0.000000, 0.000000, 0.001137) 35 O ( 0.000000, 0.000000, -0.000919) 36 O ( 0.000000, 0.000000, -0.000923) 37 O ( 0.000000, 0.000000, 0.009505) 38 O ( 0.000000, 0.000000, 0.057099) 39 O ( 0.000000, 0.000000, 0.002500) 40 O ( 0.000000, 0.000000, 0.002470) 41 O ( 0.000000, 0.000000, 0.022951) 42 O ( 0.000000, 0.000000, 0.022768) 43 O ( 0.000000, 0.000000, 0.165334) 44 O ( 0.000000, 0.000000, 0.159690) 45 O ( 0.000000, 0.000000, 0.160694) 46 Ru ( 0.000000, 0.000000, -0.340321) 47 Ru ( 0.000000, 0.000000, 0.663378) 48 Ru ( 0.000000, 0.000000, -0.100275) 49 Ru ( 0.000000, 0.000000, 0.072835) 50 Ru ( 0.000000, 0.000000, -0.087207) 51 Ru ( 0.000000, 0.000000, 0.002441) 52 Ru ( 0.000000, 0.000000, -0.047071) 53 Ru ( 0.000000, 0.000000, 1.288548) 54 Ru ( 0.000000, 0.000000, -0.287863) 55 Ru ( 0.000000, 0.000000, 0.627432) 56 Ru ( 0.000000, 0.000000, -0.088245) 57 Ru ( 0.000000, 0.000000, -0.001801) 58 Ru ( 0.000000, 0.000000, -0.047221) 59 Ru ( 0.000000, 0.000000, -0.104713) 60 Ru ( 0.000000, 0.000000, -0.499127) 61 Ru ( 0.000000, 0.000000, -0.358070) 62 Ru ( 0.000000, 0.000000, 0.676673) 63 Ru ( 0.000000, 0.000000, -0.081372) 64 Ru ( 0.000000, 0.000000, 0.003972) 65 Ru ( 0.000000, 0.000000, 0.137230) 66 Ru ( 0.000000, 0.000000, -0.115974) 67 Ru ( 0.000000, 0.000000, -0.298123) 68 O ( 0.000000, 0.000000, -0.049344) 69 Ni ( 0.000000, 0.000000, 1.126424) 70 Ni ( 0.000000, 0.000000, 1.194563) 71 O ( 0.000000, 0.000000, 0.066078) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +393.534714 Potential: -545.423214 External: +0.000000 XC: -381.575050 Entropy (-ST): -0.336250 Local: +22.736399 -------------------------- Free energy: -511.063400 Extrapolated: -510.895275 Dipole-layer corrected work functions: 5.631555, 6.013071 eV Spin contamination: 3.238804 electrons Fermi level: -5.82231 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.02289 0.32741 -5.77232 0.08965 0 335 -5.95901 0.31300 -5.70647 0.02991 0 336 -5.92080 0.29253 -5.67159 0.01559 0 337 -5.88022 0.25366 -5.65354 0.01102 1 334 -6.02673 0.32784 -5.78633 0.10915 1 335 -5.94535 0.30711 -5.71342 0.03392 1 336 -5.90854 0.28291 -5.66579 0.01395 1 337 -5.84539 0.20445 -5.57860 0.00253 No gap Forces in eV/Ang: 0 O -0.00004 -0.02004 -0.28466 1 O 0.00005 -0.00050 0.42293 2 O -0.47402 -0.01219 -0.67453 3 O 0.47411 -0.01221 -0.67452 4 O 0.00034 0.00719 0.02678 5 O 0.00039 0.10277 0.06469 6 O 0.01346 0.01292 -0.07766 7 O -0.01355 0.01289 -0.07794 8 O 0.00105 -0.23408 0.21010 9 O -0.00122 -0.01086 -0.07255 10 O 0.13960 -0.02175 -0.10968 11 O -0.13974 -0.02128 -0.10630 12 O -0.00193 -0.87678 0.53565 13 O 0.01241 0.02462 0.02308 14 O -0.00003 0.00838 -0.30484 15 O 0.00012 0.03006 0.38433 16 O -0.47191 -0.00426 -0.67585 17 O 0.47187 -0.00428 -0.67579 18 O 0.00011 0.02752 -0.01106 19 O 0.00062 -0.16588 0.01249 20 O -0.06673 0.00378 -0.04186 21 O 0.06660 0.00385 -0.04212 22 O 0.00378 0.28233 0.18186 23 O -0.00014 0.01260 0.08624 24 O -0.03722 -0.12368 -0.07415 25 O 0.04056 -0.12024 -0.06945 26 O -0.00241 0.94244 0.52007 27 O -0.00999 0.05977 -0.10020 28 O 0.01155 0.06033 -0.09462 29 O -0.00001 0.00475 -0.32520 30 O 0.00003 -0.03044 0.34450 31 O -0.47393 0.01562 -0.67576 32 O 0.47390 0.01560 -0.67572 33 O 0.00008 -0.01966 0.00973 34 O 0.00040 0.04381 0.24718 35 O 0.01424 -0.01302 -0.08669 36 O -0.01438 -0.01302 -0.08704 37 O -0.00465 0.18683 0.92395 38 O 0.00047 0.03052 -0.00680 39 O 0.04049 0.09591 -0.05520 40 O -0.03889 0.09605 -0.05235 41 O -0.10827 0.00155 -0.00402 42 O 0.10611 0.00020 -0.00855 43 O 0.00003 -0.00285 1.62881 44 O 0.00000 -0.00438 1.65029 45 O -0.00001 0.00695 1.64113 46 Ru 0.00004 -0.00520 1.60903 47 Ru -0.00016 0.01624 -2.52708 48 Ru -0.00013 0.02581 0.29693 49 Ru 0.00006 0.04539 -0.44069 50 Ru 0.00078 -0.12890 0.28240 51 Ru 0.00149 -0.07690 0.05003 52 Ru -0.00891 0.05199 -0.13727 53 Ru -0.01021 0.04292 -1.14832 54 Ru 0.00003 0.01342 1.64423 55 Ru -0.00000 0.01150 -2.47699 56 Ru -0.00027 -0.12060 0.44590 57 Ru 0.00005 0.06174 -0.39344 58 Ru 0.00074 0.24181 0.44887 59 Ru -0.00100 -0.03146 0.03943 60 Ru 0.00238 -0.32782 -0.19041 61 Ru -0.00002 -0.00619 1.62651 62 Ru -0.00003 -0.02426 -2.52892 63 Ru -0.00013 0.08056 0.38780 64 Ru 0.00015 -0.10418 -0.40348 65 Ru -0.00109 -0.07050 -0.34982 66 Ru -0.00154 0.01301 0.07758 67 Ru 0.00668 0.15418 -0.28937 68 O 0.00017 -0.00620 0.10344 69 Ni -0.00346 0.00640 0.13041 70 Ni -0.00354 -0.12408 -0.03257 71 O 0.01305 0.01761 0.01344 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197572 0.000922 20.157463 ( 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 -0.000206 -0.001073 23.352010 ( 0.0000, 0.0000, 0.0000) 9 O 3.197693 -0.028376 22.802775 ( 0.0000, 0.0000, 0.0000) 10 O 1.246551 1.543252 21.414486 ( 0.0000, 0.0000, 0.0000) 11 O 5.148283 1.543062 21.413789 ( 0.0000, 0.0000, 0.0000) 12 O -0.000170 0.039855 25.823344 ( 0.0000, 0.0000, 0.0000) 13 O 4.398024 1.563908 24.758054 ( 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 3.197501 3.097405 20.175751 ( 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 -0.000953 3.102619 23.354679 ( 0.0000, 0.0000, 0.0000) 23 O 3.197700 3.111916 22.621449 ( 0.0000, 0.0000, 0.0000) 24 O 1.236681 4.666304 21.403489 ( 0.0000, 0.0000, 0.0000) 25 O 5.158450 4.666334 21.403084 ( 0.0000, 0.0000, 0.0000) 26 O -0.001484 3.053076 25.849350 ( 0.0000, 0.0000, 0.0000) 27 O 4.498489 4.720303 24.844130 ( 0.0000, 0.0000, 0.0000) 28 O 1.895287 4.720183 24.843087 ( 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 3.197570 6.225784 20.167496 ( 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 -0.000773 6.219380 23.383520 ( 0.0000, 0.0000, 0.0000) 38 O 3.197737 6.224921 22.591928 ( 0.0000, 0.0000, 0.0000) 39 O 1.241389 7.770998 21.413659 ( 0.0000, 0.0000, 0.0000) 40 O 5.153858 7.770960 21.413350 ( 0.0000, 0.0000, 0.0000) 41 O 4.479532 7.741361 24.792690 ( 0.0000, 0.0000, 0.0000) 42 O 1.914145 7.740220 24.791501 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000177 -0.009257 21.394987 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197433 1.511213 21.483669 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196811 0.035942 25.006754 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000363 1.547978 24.759475 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000275 3.109327 21.393594 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197576 4.659932 21.421201 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000748 4.599581 24.617948 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000135 6.219105 21.405036 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197568 7.815480 21.470104 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000631 7.827581 24.581914 ( 0.0000, 0.0000, 0.0000) 68 O 3.192379 -0.061207 26.693011 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197158 6.215831 24.539711 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197331 3.189517 24.601050 ( 0.0000, 0.0000, 1.1000) 71 O 1.996179 1.565445 24.757626 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:46:27 -1.94 +inf -511.287548 4 1 +4.7047 iter: 2 08:47:23 -2.63 -2.42 -512.258131 3 1 +4.0444 iter: 3 08:48:19 -3.12 -2.06 -511.036391 2 1 +4.8837 iter: 4 08:49:15 -3.61 -2.75 -510.968672 3 1 +4.9280 iter: 5 08:50:10 -3.76 -3.03 -510.957527 3 1 +4.9075 iter: 6 08:51:06 -4.04 -3.15 -510.960152 3 1 +4.9065 iter: 7 08:52:01 -4.53 -2.99 -510.968112 3 1 +4.8938 iter: 8 08:52:57 -4.39 -3.00 -510.952220 3 1 +4.9017 iter: 9 08:53:53 -4.52 -3.33 -510.951175 2 1 +4.9112 iter: 10 08:54:49 -4.82 -3.36 -510.950471 2 1 +4.9328 iter: 11 08:55:44 -5.10 -3.37 -510.956104 3 1 +4.9255 iter: 12 08:56:40 -5.18 -3.22 -510.950334 2 1 +4.9455 iter: 13 08:57:35 -5.21 -3.44 -510.950569 2 1 +4.9509 iter: 14 08:58:31 -4.94 -3.56 -510.950599 2 1 +4.9548 iter: 15 08:59:27 -4.82 -3.67 -510.951518 2 1 +4.9415 iter: 16 09:00:22 -5.43 -3.58 -510.949852 2 1 +4.9534 iter: 17 09:01:18 -5.44 -3.53 -510.949804 2 1 +4.9400 iter: 18 09:02:14 -5.83 -3.92 -510.949797 2 1 +4.9374 iter: 19 09:03:09 -5.93 -3.96 -510.949911 2 1 +4.9304 iter: 20 09:04:05 -6.11 -3.99 -510.949428 2 1 +4.9348 iter: 21 09:05:00 -6.30 -3.76 -510.949791 2 1 +4.9310 iter: 22 09:05:56 -6.70 -4.12 -510.949723 2 1 +4.9311 Converged after 22 iterations. Dipole moment: (-56.831822, -44.989837, -0.135793) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.931442) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010241) 1 O ( 0.000000, 0.000000, 0.030221) 2 O ( 0.000000, 0.000000, -0.023100) 3 O ( 0.000000, 0.000000, -0.023094) 4 O ( 0.000000, 0.000000, -0.027830) 5 O ( 0.000000, 0.000000, 0.005786) 6 O ( 0.000000, 0.000000, 0.000250) 7 O ( 0.000000, 0.000000, 0.000238) 8 O ( 0.000000, 0.000000, -0.008021) 9 O ( 0.000000, 0.000000, -0.006450) 10 O ( 0.000000, 0.000000, -0.001696) 11 O ( 0.000000, 0.000000, -0.001691) 12 O ( 0.000000, 0.000000, 0.200267) 13 O ( 0.000000, 0.000000, 0.068040) 14 O ( 0.000000, 0.000000, -0.009692) 15 O ( 0.000000, 0.000000, 0.026645) 16 O ( 0.000000, 0.000000, -0.022541) 17 O ( 0.000000, 0.000000, -0.022539) 18 O ( 0.000000, 0.000000, -0.010432) 19 O ( 0.000000, 0.000000, -0.000077) 20 O ( 0.000000, 0.000000, -0.001233) 21 O ( 0.000000, 0.000000, -0.001234) 22 O ( 0.000000, 0.000000, 0.013184) 23 O ( 0.000000, 0.000000, 0.074087) 24 O ( 0.000000, 0.000000, -0.001309) 25 O ( 0.000000, 0.000000, -0.001326) 26 O ( 0.000000, 0.000000, 0.210455) 27 O ( 0.000000, 0.000000, 0.008673) 28 O ( 0.000000, 0.000000, 0.008553) 29 O ( 0.000000, 0.000000, -0.018482) 30 O ( 0.000000, 0.000000, 0.027717) 31 O ( 0.000000, 0.000000, -0.025120) 32 O ( 0.000000, 0.000000, -0.025122) 33 O ( 0.000000, 0.000000, -0.009691) 34 O ( 0.000000, 0.000000, 0.000880) 35 O ( 0.000000, 0.000000, -0.000842) 36 O ( 0.000000, 0.000000, -0.000847) 37 O ( 0.000000, 0.000000, 0.008642) 38 O ( 0.000000, 0.000000, 0.057197) 39 O ( 0.000000, 0.000000, 0.002000) 40 O ( 0.000000, 0.000000, 0.001984) 41 O ( 0.000000, 0.000000, 0.026021) 42 O ( 0.000000, 0.000000, 0.025898) 43 O ( 0.000000, 0.000000, 0.165422) 44 O ( 0.000000, 0.000000, 0.159967) 45 O ( 0.000000, 0.000000, 0.160716) 46 Ru ( 0.000000, 0.000000, -0.342648) 47 Ru ( 0.000000, 0.000000, 0.664297) 48 Ru ( 0.000000, 0.000000, -0.099711) 49 Ru ( 0.000000, 0.000000, 0.075724) 50 Ru ( 0.000000, 0.000000, -0.085395) 51 Ru ( 0.000000, 0.000000, -0.008835) 52 Ru ( 0.000000, 0.000000, -0.051830) 53 Ru ( 0.000000, 0.000000, 1.284891) 54 Ru ( 0.000000, 0.000000, -0.289473) 55 Ru ( 0.000000, 0.000000, 0.628438) 56 Ru ( 0.000000, 0.000000, -0.088060) 57 Ru ( 0.000000, 0.000000, -0.000677) 58 Ru ( 0.000000, 0.000000, -0.039510) 59 Ru ( 0.000000, 0.000000, -0.099422) 60 Ru ( 0.000000, 0.000000, -0.465927) 61 Ru ( 0.000000, 0.000000, -0.341960) 62 Ru ( 0.000000, 0.000000, 0.677495) 63 Ru ( 0.000000, 0.000000, -0.079967) 64 Ru ( 0.000000, 0.000000, 0.007211) 65 Ru ( 0.000000, 0.000000, 0.130057) 66 Ru ( 0.000000, 0.000000, -0.119422) 67 Ru ( 0.000000, 0.000000, -0.271098) 68 O ( 0.000000, 0.000000, -0.052785) 69 Ni ( 0.000000, 0.000000, 1.136884) 70 Ni ( 0.000000, 0.000000, 1.193291) 71 O ( 0.000000, 0.000000, 0.068469) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +391.578747 Potential: -543.752600 External: +0.000000 XC: -381.342288 Entropy (-ST): -0.333985 Local: +22.733410 -------------------------- Free energy: -511.116716 Extrapolated: -510.949723 Dipole-layer corrected work functions: 5.631250, 6.043235 eV Spin contamination: 3.142361 electrons Fermi level: -5.83724 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05441 0.32906 -5.78698 0.08931 0 335 -5.98492 0.31681 -5.72136 0.02989 0 336 -5.94764 0.30032 -5.68563 0.01533 0 337 -5.89564 0.25426 -5.66799 0.01092 1 334 -6.04533 0.32822 -5.79393 0.09868 1 335 -5.96124 0.30758 -5.72497 0.03191 1 336 -5.92585 0.28491 -5.67983 0.01372 1 337 -5.86177 0.20674 -5.59163 0.00243 No gap Forces in eV/Ang: 0 O -0.00001 -0.00876 -0.28818 1 O 0.00005 0.00107 0.42090 2 O -0.47037 -0.01231 -0.67398 3 O 0.47044 -0.01232 -0.67396 4 O -0.00011 -0.01208 -0.00945 5 O 0.00039 0.08930 0.16378 6 O 0.01294 0.01219 -0.08519 7 O -0.01303 0.01216 -0.08539 8 O -0.00054 0.02208 0.02792 9 O -0.00066 0.01575 0.01215 10 O -0.02043 0.01121 0.08514 11 O 0.02337 0.01223 0.09026 12 O -0.00068 -0.01841 0.01712 13 O 0.01183 0.00016 0.02818 14 O 0.00002 -0.00182 -0.31157 15 O 0.00010 0.02929 0.38197 16 O -0.47229 -0.00402 -0.67612 17 O 0.47228 -0.00404 -0.67608 18 O -0.00019 -0.01498 0.01757 19 O 0.00018 -0.16370 0.17532 20 O -0.06548 0.00899 -0.04593 21 O 0.06537 0.00905 -0.04627 22 O 0.00446 0.03031 0.03856 23 O 0.00021 -0.02196 -0.02507 24 O 0.00526 0.02672 0.02783 25 O -0.00519 0.02667 0.02839 26 O 0.00008 -0.10266 0.08683 27 O -0.01058 -0.00759 -0.02600 28 O 0.00835 -0.00996 -0.02039 29 O -0.00003 0.00241 -0.32182 30 O 0.00003 -0.03030 0.34432 31 O -0.47452 0.01507 -0.67575 32 O 0.47451 0.01505 -0.67572 33 O 0.00025 -0.01530 0.01174 34 O 0.00034 0.04195 0.13846 35 O 0.01387 -0.01477 -0.08652 36 O -0.01399 -0.01476 -0.08684 37 O 0.00118 -0.01132 0.07410 38 O -0.00051 -0.00348 0.02969 39 O 0.00100 -0.02587 0.01113 40 O -0.00122 -0.02502 0.01374 41 O -0.01050 -0.00646 0.04491 42 O 0.01020 -0.00430 0.04402 43 O 0.00004 -0.00315 1.62754 44 O -0.00000 -0.00469 1.64944 45 O -0.00000 0.00664 1.64192 46 Ru 0.00003 -0.00751 1.61110 47 Ru -0.00014 0.01455 -2.52787 48 Ru -0.00009 0.02402 0.29974 49 Ru 0.00003 0.05122 -0.38976 50 Ru 0.00014 0.02221 0.01337 51 Ru -0.00021 -0.00657 0.02480 52 Ru 0.00142 0.00896 -0.01234 53 Ru 0.00199 0.01769 0.12875 54 Ru 0.00002 0.01635 1.64739 55 Ru -0.00002 0.01371 -2.47976 56 Ru -0.00027 -0.11822 0.43206 57 Ru 0.00004 0.03797 -0.36781 58 Ru 0.00052 -0.01052 0.00232 59 Ru -0.00014 -0.00557 0.04243 60 Ru -0.00024 -0.02915 0.00328 61 Ru -0.00001 -0.00603 1.63297 62 Ru -0.00005 -0.02478 -2.53219 63 Ru -0.00014 0.08144 0.38880 64 Ru 0.00009 -0.08324 -0.37968 65 Ru 0.00084 -0.00294 0.11141 66 Ru -0.00005 -0.03090 0.01065 67 Ru -0.00139 0.03038 -0.01073 68 O 0.00402 0.00725 0.01547 69 Ni -0.00027 0.03455 0.08268 70 Ni -0.00157 -0.00748 0.01318 71 O -0.01209 -0.00121 0.03046 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197567 0.000762 20.157389 ( 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 -0.000194 -0.000857 23.351906 ( 0.0000, 0.0000, 0.0000) 9 O 3.197659 -0.028207 22.803543 ( 0.0000, 0.0000, 0.0000) 10 O 1.246000 1.543467 21.416671 ( 0.0000, 0.0000, 0.0000) 11 O 5.148871 1.543288 21.416063 ( 0.0000, 0.0000, 0.0000) 12 O -0.000183 0.040036 25.823990 ( 0.0000, 0.0000, 0.0000) 13 O 4.398332 1.564436 24.758411 ( 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 3.197494 3.097005 20.176347 ( 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 -0.000766 3.103965 23.355120 ( 0.0000, 0.0000, 0.0000) 23 O 3.197709 3.111514 22.621679 ( 0.0000, 0.0000, 0.0000) 24 O 1.236908 4.666686 21.403727 ( 0.0000, 0.0000, 0.0000) 25 O 5.158217 4.666722 21.403355 ( 0.0000, 0.0000, 0.0000) 26 O -0.001501 3.050647 25.851127 ( 0.0000, 0.0000, 0.0000) 27 O 4.498487 4.720530 24.843861 ( 0.0000, 0.0000, 0.0000) 28 O 1.895211 4.720381 24.842977 ( 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 3.197575 6.225423 20.167889 ( 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 -0.000709 6.219006 23.385810 ( 0.0000, 0.0000, 0.0000) 38 O 3.197723 6.224621 22.593087 ( 0.0000, 0.0000, 0.0000) 39 O 1.241455 7.770503 21.413567 ( 0.0000, 0.0000, 0.0000) 40 O 5.153791 7.770493 21.413341 ( 0.0000, 0.0000, 0.0000) 41 O 4.479279 7.741674 24.793973 ( 0.0000, 0.0000, 0.0000) 42 O 1.914376 7.740588 24.792788 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000173 -0.009107 21.395090 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197425 1.510893 21.484210 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196813 0.036278 25.006939 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000347 1.548170 24.762354 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000262 3.109334 21.393484 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197573 4.659691 21.422428 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000756 4.598180 24.618809 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000124 6.219052 21.406755 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197570 7.814790 21.470567 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000673 7.828776 24.581593 ( 0.0000, 0.0000, 0.0000) 68 O 3.192527 -0.061164 26.693457 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197156 6.216929 24.542104 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197294 3.189271 24.602014 ( 0.0000, 0.0000, 1.1000) 71 O 1.995911 1.565912 24.758045 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:08:04 -3.67 +inf -510.955666 3 1 +4.9192 iter: 2 09:08:59 -4.38 -3.40 -510.959627 3 1 +4.9319 iter: 3 09:09:55 -4.86 -3.10 -510.951694 2 1 +4.9251 iter: 4 09:10:50 -5.31 -3.76 -510.951106 2 1 +4.9309 iter: 5 09:11:45 -5.84 -3.99 -510.951118 2 1 +4.9312 iter: 6 09:12:40 -5.88 -4.03 -510.950713 2 1 +4.9377 iter: 7 09:13:35 -6.35 -3.88 -510.951021 2 1 +4.9345 iter: 8 09:14:31 -6.74 -4.19 -510.950936 2 1 +4.9364 Converged after 8 iterations. Dipole moment: (-56.844330, -45.065130, -0.133847) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.933073) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010288) 1 O ( 0.000000, 0.000000, 0.030133) 2 O ( 0.000000, 0.000000, -0.023260) 3 O ( 0.000000, 0.000000, -0.023255) 4 O ( 0.000000, 0.000000, -0.027660) 5 O ( 0.000000, 0.000000, 0.005832) 6 O ( 0.000000, 0.000000, 0.000252) 7 O ( 0.000000, 0.000000, 0.000241) 8 O ( 0.000000, 0.000000, -0.007956) 9 O ( 0.000000, 0.000000, -0.006288) 10 O ( 0.000000, 0.000000, -0.001705) 11 O ( 0.000000, 0.000000, -0.001703) 12 O ( 0.000000, 0.000000, 0.200644) 13 O ( 0.000000, 0.000000, 0.068064) 14 O ( 0.000000, 0.000000, -0.009766) 15 O ( 0.000000, 0.000000, 0.026613) 16 O ( 0.000000, 0.000000, -0.022662) 17 O ( 0.000000, 0.000000, -0.022660) 18 O ( 0.000000, 0.000000, -0.010363) 19 O ( 0.000000, 0.000000, -0.000140) 20 O ( 0.000000, 0.000000, -0.001245) 21 O ( 0.000000, 0.000000, -0.001247) 22 O ( 0.000000, 0.000000, 0.013658) 23 O ( 0.000000, 0.000000, 0.073963) 24 O ( 0.000000, 0.000000, -0.001220) 25 O ( 0.000000, 0.000000, -0.001236) 26 O ( 0.000000, 0.000000, 0.210466) 27 O ( 0.000000, 0.000000, 0.008644) 28 O ( 0.000000, 0.000000, 0.008511) 29 O ( 0.000000, 0.000000, -0.018438) 30 O ( 0.000000, 0.000000, 0.027603) 31 O ( 0.000000, 0.000000, -0.025236) 32 O ( 0.000000, 0.000000, -0.025237) 33 O ( 0.000000, 0.000000, -0.009703) 34 O ( 0.000000, 0.000000, 0.001028) 35 O ( 0.000000, 0.000000, -0.000858) 36 O ( 0.000000, 0.000000, -0.000863) 37 O ( 0.000000, 0.000000, 0.008659) 38 O ( 0.000000, 0.000000, 0.057428) 39 O ( 0.000000, 0.000000, 0.002104) 40 O ( 0.000000, 0.000000, 0.002087) 41 O ( 0.000000, 0.000000, 0.025963) 42 O ( 0.000000, 0.000000, 0.025844) 43 O ( 0.000000, 0.000000, 0.165563) 44 O ( 0.000000, 0.000000, 0.160188) 45 O ( 0.000000, 0.000000, 0.160894) 46 Ru ( 0.000000, 0.000000, -0.345201) 47 Ru ( 0.000000, 0.000000, 0.665405) 48 Ru ( 0.000000, 0.000000, -0.100150) 49 Ru ( 0.000000, 0.000000, 0.075950) 50 Ru ( 0.000000, 0.000000, -0.085599) 51 Ru ( 0.000000, 0.000000, -0.008289) 52 Ru ( 0.000000, 0.000000, -0.051731) 53 Ru ( 0.000000, 0.000000, 1.286418) 54 Ru ( 0.000000, 0.000000, -0.291878) 55 Ru ( 0.000000, 0.000000, 0.628740) 56 Ru ( 0.000000, 0.000000, -0.088076) 57 Ru ( 0.000000, 0.000000, -0.000837) 58 Ru ( 0.000000, 0.000000, -0.038943) 59 Ru ( 0.000000, 0.000000, -0.099013) 60 Ru ( 0.000000, 0.000000, -0.465563) 61 Ru ( 0.000000, 0.000000, -0.342931) 62 Ru ( 0.000000, 0.000000, 0.676828) 63 Ru ( 0.000000, 0.000000, -0.080127) 64 Ru ( 0.000000, 0.000000, 0.007468) 65 Ru ( 0.000000, 0.000000, 0.132042) 66 Ru ( 0.000000, 0.000000, -0.117382) 67 Ru ( 0.000000, 0.000000, -0.271860) 68 O ( 0.000000, 0.000000, -0.052561) 69 Ni ( 0.000000, 0.000000, 1.137076) 70 Ni ( 0.000000, 0.000000, 1.191596) 71 O ( 0.000000, 0.000000, 0.068476) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +391.517440 Potential: -543.732569 External: +0.000000 XC: -381.321240 Entropy (-ST): -0.334300 Local: +22.752583 -------------------------- Free energy: -511.118086 Extrapolated: -510.950936 Dipole-layer corrected work functions: 5.631823, 6.037904 eV Spin contamination: 3.146575 electrons Fermi level: -5.83486 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05214 0.32907 -5.78445 0.08910 0 335 -5.98215 0.31669 -5.71886 0.02982 0 336 -5.94473 0.30000 -5.68355 0.01542 0 337 -5.89311 0.25408 -5.66562 0.01092 1 334 -6.04272 0.32820 -5.79137 0.09843 1 335 -5.95880 0.30755 -5.72276 0.03201 1 336 -5.92309 0.28460 -5.67763 0.01377 1 337 -5.85979 0.20738 -5.58949 0.00245 No gap Forces in eV/Ang: 0 O -0.00005 -0.01177 -0.28686 1 O 0.00006 0.00046 0.42076 2 O -0.47095 -0.01219 -0.67540 3 O 0.47102 -0.01220 -0.67538 4 O 0.00006 0.00101 -0.00718 5 O 0.00022 0.09287 0.14966 6 O 0.01417 0.01254 -0.08193 7 O -0.01425 0.01252 -0.08219 8 O 0.00002 -0.05990 0.04060 9 O -0.00145 0.02045 0.03406 10 O -0.00696 0.00588 0.09642 11 O 0.01158 0.00693 0.10344 12 O -0.00171 -0.10021 0.07198 13 O -0.00932 0.03838 0.02547 14 O 0.00002 0.00125 -0.30810 15 O 0.00011 0.02937 0.38473 16 O -0.47269 -0.00474 -0.67716 17 O 0.47267 -0.00475 -0.67712 18 O -0.00019 -0.02654 0.03003 19 O 0.00013 -0.16328 0.15696 20 O -0.06592 0.00668 -0.04196 21 O 0.06581 0.00675 -0.04226 22 O 0.00697 0.15633 0.07874 23 O -0.00028 -0.00951 -0.01747 24 O 0.00275 0.01338 0.01721 25 O -0.00262 0.01408 0.01906 26 O 0.00006 -0.04214 0.16172 27 O 0.01060 0.00797 -0.02538 28 O -0.01586 0.00388 -0.01636 29 O -0.00003 0.00239 -0.32735 30 O 0.00004 -0.02982 0.34665 31 O -0.47437 0.01578 -0.67661 32 O 0.47435 0.01576 -0.67658 33 O 0.00037 -0.00939 0.02821 34 O 0.00024 0.03988 0.15219 35 O 0.01453 -0.01412 -0.08553 36 O -0.01465 -0.01414 -0.08583 37 O 0.00301 0.01484 0.19800 38 O -0.00063 0.00085 0.01112 39 O 0.00745 -0.02468 0.00364 40 O -0.00798 -0.02277 0.00771 41 O -0.03871 -0.01970 0.06388 42 O 0.03907 -0.01655 0.06336 43 O 0.00004 -0.00279 1.62730 44 O -0.00001 -0.00479 1.64871 45 O -0.00000 0.00661 1.64157 46 Ru 0.00002 -0.00784 1.60552 47 Ru -0.00014 0.01527 -2.52882 48 Ru -0.00009 0.02543 0.30588 49 Ru 0.00008 0.05290 -0.39445 50 Ru 0.00029 -0.02734 0.02901 51 Ru 0.00017 -0.02459 0.01583 52 Ru -0.00060 -0.01977 -0.03260 53 Ru -0.00079 0.00188 -0.12844 54 Ru 0.00001 0.01676 1.64215 55 Ru -0.00001 0.01231 -2.48015 56 Ru -0.00032 -0.11726 0.44251 57 Ru 0.00007 0.02965 -0.35896 58 Ru 0.00132 0.05261 0.04178 59 Ru -0.00007 -0.00855 0.00407 60 Ru 0.00011 0.01037 0.00389 61 Ru -0.00001 -0.00634 1.63054 62 Ru -0.00004 -0.02418 -2.53197 63 Ru -0.00014 0.07997 0.39751 64 Ru 0.00012 -0.07684 -0.37299 65 Ru 0.00015 -0.00479 -0.04437 66 Ru -0.00036 0.00445 -0.00169 67 Ru 0.00081 -0.03156 0.00541 68 O 0.00680 0.00484 0.02997 69 Ni -0.00067 0.03037 0.08442 70 Ni -0.00107 -0.00805 -0.00847 71 O 0.01448 0.03372 0.02726 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu OO O O O Ni Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197502 -0.000730 20.156829 ( 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 0.000099 -0.004384 23.352958 ( 0.0000, 0.0000, 0.0000) 9 O 3.197080 -0.026203 22.814807 ( 0.0000, 0.0000, 0.0000) 10 O 1.239105 1.546150 21.445027 ( 0.0000, 0.0000, 0.0000) 11 O 5.156282 1.546093 21.445655 ( 0.0000, 0.0000, 0.0000) 12 O -0.000394 0.039671 25.835693 ( 0.0000, 0.0000, 0.0000) 13 O 4.401991 1.573237 24.762463 ( 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 3.197394 3.091538 20.185442 ( 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 0.002059 3.131079 23.365505 ( 0.0000, 0.0000, 0.0000) 23 O 3.197826 3.106502 22.626583 ( 0.0000, 0.0000, 0.0000) 24 O 1.239775 4.669877 21.404836 ( 0.0000, 0.0000, 0.0000) 25 O 5.155280 4.670025 21.405018 ( 0.0000, 0.0000, 0.0000) 26 O -0.001770 3.021588 25.878614 ( 0.0000, 0.0000, 0.0000) 27 O 4.499833 4.722180 24.837805 ( 0.0000, 0.0000, 0.0000) 28 O 1.892699 4.721588 24.839211 ( 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 3.197659 6.220800 20.174276 ( 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 0.000189 6.215962 23.421799 ( 0.0000, 0.0000, 0.0000) 38 O 3.197532 6.220521 22.608484 ( 0.0000, 0.0000, 0.0000) 39 O 1.242662 7.764658 21.410863 ( 0.0000, 0.0000, 0.0000) 40 O 5.152540 7.765103 21.411827 ( 0.0000, 0.0000, 0.0000) 41 O 4.475032 7.748116 24.809926 ( 0.0000, 0.0000, 0.0000) 42 O 1.918318 7.747636 24.808770 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000102 -0.009096 21.398485 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197300 1.505944 21.491925 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196660 0.041943 25.009472 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000327 1.549077 24.790412 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000066 3.111667 21.396136 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197537 4.656167 21.438173 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000835 4.579629 24.635451 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000010 6.217948 21.423210 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197569 7.806558 21.476781 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001149 7.841990 24.580599 ( 0.0000, 0.0000, 0.0000) 68 O 3.194674 -0.061024 26.700310 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197116 6.232593 24.576685 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196814 3.184353 24.616600 ( 0.0000, 0.0000, 1.1000) 71 O 1.992851 1.573761 24.762456 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:16:38 -1.50 +inf -511.306751 4 1 +4.9186 iter: 2 09:17:33 -2.20 -2.32 -513.328735 3 1 +3.7782 iter: 3 09:18:28 -2.76 -1.92 -510.968699 3 1 +5.0062 iter: 4 09:19:23 -3.48 -2.74 -510.942070 3 1 +5.0740 iter: 5 09:20:19 -3.79 -2.90 -510.933873 3 1 +5.1106 iter: 6 09:21:14 -4.01 -2.99 -510.930053 3 1 +5.1436 iter: 7 09:22:09 -4.63 -3.03 -510.931648 3 1 +5.1182 iter: 8 09:23:04 -4.61 -3.04 -510.925736 3 1 +5.1270 iter: 9 09:23:59 -4.51 -3.14 -510.924250 2 1 +5.1305 iter: 10 09:24:55 -4.57 -3.18 -510.923853 2 1 +5.1530 iter: 11 09:25:50 -4.60 -3.22 -510.935358 3 1 +5.1408 iter: 12 09:26:45 -4.68 -3.07 -510.923360 3 1 +5.1701 iter: 13 09:27:40 -4.78 -3.34 -510.923033 3 1 +5.1731 iter: 14 09:28:36 -4.70 -3.53 -510.923062 2 1 +5.1794 iter: 15 09:29:31 -4.98 -3.65 -510.923779 2 1 +5.1739 iter: 16 09:30:26 -5.74 -3.61 -510.922561 2 1 +5.1808 iter: 17 09:31:22 -5.81 -3.58 -510.922763 2 1 +5.1725 iter: 18 09:32:17 -5.99 -3.78 -510.922698 2 1 +5.1701 iter: 19 09:33:12 -6.09 -3.83 -510.922724 2 1 +5.1667 iter: 20 09:34:07 -6.10 -3.86 -510.922331 2 1 +5.1740 iter: 21 09:35:03 -6.25 -3.70 -510.922677 2 1 +5.1688 iter: 22 09:35:58 -6.36 -3.95 -510.922558 2 1 +5.1709 iter: 23 09:36:53 -6.22 -4.04 -510.922529 2 1 +5.1705 Converged after 23 iterations. Dipole moment: (-57.042148, -45.138553, -0.119940) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.167535) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.011121) 1 O ( 0.000000, 0.000000, 0.030394) 2 O ( 0.000000, 0.000000, -0.023074) 3 O ( 0.000000, 0.000000, -0.023072) 4 O ( 0.000000, 0.000000, -0.027295) 5 O ( 0.000000, 0.000000, 0.006350) 6 O ( 0.000000, 0.000000, 0.000517) 7 O ( 0.000000, 0.000000, 0.000515) 8 O ( 0.000000, 0.000000, -0.008971) 9 O ( 0.000000, 0.000000, -0.004590) 10 O ( 0.000000, 0.000000, -0.001302) 11 O ( 0.000000, 0.000000, -0.001342) 12 O ( 0.000000, 0.000000, 0.200341) 13 O ( 0.000000, 0.000000, 0.070554) 14 O ( 0.000000, 0.000000, -0.010117) 15 O ( 0.000000, 0.000000, 0.026655) 16 O ( 0.000000, 0.000000, -0.022150) 17 O ( 0.000000, 0.000000, -0.022155) 18 O ( 0.000000, 0.000000, -0.009603) 19 O ( 0.000000, 0.000000, -0.000470) 20 O ( 0.000000, 0.000000, -0.001283) 21 O ( 0.000000, 0.000000, -0.001290) 22 O ( 0.000000, 0.000000, 0.016242) 23 O ( 0.000000, 0.000000, 0.072578) 24 O ( 0.000000, 0.000000, 0.000646) 25 O ( 0.000000, 0.000000, 0.000649) 26 O ( 0.000000, 0.000000, 0.209679) 27 O ( 0.000000, 0.000000, 0.015645) 28 O ( 0.000000, 0.000000, 0.015147) 29 O ( 0.000000, 0.000000, -0.017509) 30 O ( 0.000000, 0.000000, 0.027455) 31 O ( 0.000000, 0.000000, -0.024423) 32 O ( 0.000000, 0.000000, -0.024419) 33 O ( 0.000000, 0.000000, -0.010382) 34 O ( 0.000000, 0.000000, 0.002042) 35 O ( 0.000000, 0.000000, -0.000883) 36 O ( 0.000000, 0.000000, -0.000882) 37 O ( 0.000000, 0.000000, 0.006823) 38 O ( 0.000000, 0.000000, 0.063154) 39 O ( 0.000000, 0.000000, 0.004064) 40 O ( 0.000000, 0.000000, 0.004035) 41 O ( 0.000000, 0.000000, 0.028096) 42 O ( 0.000000, 0.000000, 0.028038) 43 O ( 0.000000, 0.000000, 0.166109) 44 O ( 0.000000, 0.000000, 0.160902) 45 O ( 0.000000, 0.000000, 0.161565) 46 Ru ( 0.000000, 0.000000, -0.345292) 47 Ru ( 0.000000, 0.000000, 0.668004) 48 Ru ( 0.000000, 0.000000, -0.103287) 49 Ru ( 0.000000, 0.000000, 0.073175) 50 Ru ( 0.000000, 0.000000, -0.083123) 51 Ru ( 0.000000, 0.000000, -0.023119) 52 Ru ( 0.000000, 0.000000, -0.055200) 53 Ru ( 0.000000, 0.000000, 1.324678) 54 Ru ( 0.000000, 0.000000, -0.291748) 55 Ru ( 0.000000, 0.000000, 0.628173) 56 Ru ( 0.000000, 0.000000, -0.085180) 57 Ru ( 0.000000, 0.000000, -0.011115) 58 Ru ( 0.000000, 0.000000, -0.014881) 59 Ru ( 0.000000, 0.000000, -0.087524) 60 Ru ( 0.000000, 0.000000, -0.419185) 61 Ru ( 0.000000, 0.000000, -0.324021) 62 Ru ( 0.000000, 0.000000, 0.680745) 63 Ru ( 0.000000, 0.000000, -0.084841) 64 Ru ( 0.000000, 0.000000, 0.004269) 65 Ru ( 0.000000, 0.000000, 0.176124) 66 Ru ( 0.000000, 0.000000, -0.093949) 67 Ru ( 0.000000, 0.000000, -0.292400) 68 O ( 0.000000, 0.000000, -0.056178) 69 Ni ( 0.000000, 0.000000, 1.160597) 70 Ni ( 0.000000, 0.000000, 1.191375) 71 O ( 0.000000, 0.000000, 0.070538) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +390.240218 Potential: -542.681341 External: +0.000000 XC: -381.108535 Entropy (-ST): -0.335392 Local: +22.794824 -------------------------- Free energy: -511.090225 Extrapolated: -510.922529 Dipole-layer corrected work functions: 5.631081, 5.994967 eV Spin contamination: 3.061661 electrons Fermi level: -5.81302 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.03922 0.32976 -5.76196 0.08826 0 335 -5.96508 0.31813 -5.69279 0.02760 0 336 -5.92233 0.29966 -5.66282 0.01575 0 337 -5.88341 0.26780 -5.64020 0.01019 1 334 -6.02130 0.32824 -5.75840 0.08372 1 335 -5.93796 0.30802 -5.69766 0.03017 1 336 -5.90349 0.28643 -5.65556 0.01371 1 337 -5.84585 0.21949 -5.56830 0.00248 No gap Forces in eV/Ang: 0 O -0.00005 -0.02082 -0.29322 1 O 0.00011 0.00103 0.43179 2 O -0.46850 -0.01336 -0.67402 3 O 0.46853 -0.01336 -0.67399 4 O 0.00228 -0.01110 0.11297 5 O -0.00080 0.14000 0.22119 6 O 0.01656 0.01700 -0.08470 7 O -0.01667 0.01684 -0.08531 8 O -0.00276 0.15654 0.04351 9 O -0.00091 -0.11038 -0.06442 10 O 0.09280 -0.02188 -0.15310 11 O -0.10044 -0.02017 -0.15432 12 O -0.00313 -0.11416 0.18816 13 O -0.06890 -0.06981 0.04711 14 O 0.00000 0.01270 -0.31410 15 O 0.00020 0.03083 0.39413 16 O -0.47752 -0.00335 -0.67736 17 O 0.47741 -0.00341 -0.67736 18 O 0.00282 0.02377 -0.04989 19 O -0.00175 -0.21045 0.21753 20 O -0.07339 -0.00154 -0.04267 21 O 0.07330 -0.00113 -0.04302 22 O -0.01965 -0.35348 -0.08771 23 O -0.00307 0.03481 0.06894 24 O -0.05824 -0.02013 0.07276 25 O 0.06320 -0.02323 0.07360 26 O -0.00975 0.50384 0.37560 27 O 0.02325 -0.09192 0.10603 28 O -0.00717 -0.08657 0.09873 29 O -0.00001 -0.00128 -0.32627 30 O -0.00002 -0.03115 0.36445 31 O -0.47720 0.01703 -0.67762 32 O 0.47720 0.01710 -0.67763 33 O 0.00037 -0.03038 -0.00632 34 O -0.00092 0.03857 0.30101 35 O 0.01180 -0.02153 -0.08859 36 O -0.01190 -0.02161 -0.08899 37 O -0.00737 0.04634 -0.30016 38 O -0.00078 0.04692 0.15100 39 O -0.01894 0.03476 0.11352 40 O 0.01792 0.02891 0.10658 41 O 0.15992 0.03447 -0.06652 42 O -0.15057 0.03414 -0.05915 43 O 0.00003 -0.00046 1.62426 44 O 0.00001 -0.00209 1.64955 45 O 0.00001 0.00580 1.64234 46 Ru -0.00005 -0.00877 1.60828 47 Ru -0.00012 0.01188 -2.52657 48 Ru -0.00020 0.01906 0.32463 49 Ru 0.00059 0.04530 -0.37832 50 Ru 0.00188 -0.11667 0.01396 51 Ru 0.00691 -0.08026 0.02245 52 Ru 0.00676 0.04327 0.18648 53 Ru 0.00236 -0.18360 -0.63982 54 Ru -0.00004 0.01823 1.64658 55 Ru 0.00011 0.01096 -2.47789 56 Ru -0.00061 -0.11856 0.51961 57 Ru -0.00004 0.05540 -0.32193 58 Ru 0.00027 0.13856 0.12043 59 Ru 0.00019 0.01080 -0.13365 60 Ru -0.00855 0.31423 0.15725 61 Ru -0.00001 -0.00960 1.63931 62 Ru 0.00003 -0.02296 -2.53096 63 Ru -0.00007 0.07782 0.46671 64 Ru 0.00009 -0.09296 -0.33279 65 Ru -0.00337 -0.00380 -0.07027 66 Ru -0.00163 0.12675 -0.00846 67 Ru 0.00677 -0.18400 0.28360 68 O -0.00707 0.07371 -0.13947 69 Ni -0.00598 -0.15696 -0.19832 70 Ni 0.00280 0.13457 -0.05313 71 O 0.05733 -0.06413 0.04805 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197555 0.000096 20.157516 ( 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 -0.000116 -0.001101 23.353137 ( 0.0000, 0.0000, 0.0000) 9 O 3.197456 -0.027721 22.806864 ( 0.0000, 0.0000, 0.0000) 10 O 1.243871 1.544380 21.426005 ( 0.0000, 0.0000, 0.0000) 11 O 5.151176 1.544260 21.425853 ( 0.0000, 0.0000, 0.0000) 12 O -0.000272 0.039363 25.828567 ( 0.0000, 0.0000, 0.0000) 13 O 4.399332 1.566824 24.760178 ( 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 3.197471 3.095172 20.179276 ( 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 0.000100 3.111650 23.359074 ( 0.0000, 0.0000, 0.0000) 23 O 3.197736 3.109731 22.623004 ( 0.0000, 0.0000, 0.0000) 24 O 1.237661 4.667890 21.404666 ( 0.0000, 0.0000, 0.0000) 25 O 5.157462 4.667945 21.404476 ( 0.0000, 0.0000, 0.0000) 26 O -0.001626 3.041840 25.862459 ( 0.0000, 0.0000, 0.0000) 27 O 4.498747 4.720176 24.841302 ( 0.0000, 0.0000, 0.0000) 28 O 1.894624 4.719856 24.841173 ( 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 3.197607 6.223656 20.170041 ( 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 -0.000431 6.218141 23.396331 ( 0.0000, 0.0000, 0.0000) 38 O 3.197654 6.223460 22.598900 ( 0.0000, 0.0000, 0.0000) 39 O 1.241753 7.768518 21.413267 ( 0.0000, 0.0000, 0.0000) 40 O 5.153470 7.768642 21.413422 ( 0.0000, 0.0000, 0.0000) 41 O 4.478274 7.743992 24.798824 ( 0.0000, 0.0000, 0.0000) 42 O 1.915324 7.743107 24.797653 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000139 -0.009375 21.396815 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197406 1.508906 21.487084 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196795 0.038346 25.008151 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000322 1.547905 24.769593 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000191 3.110617 21.395443 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197559 4.658502 21.427359 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000812 4.593849 24.625898 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000092 6.218596 21.412835 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197559 7.812363 21.472582 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000804 7.831824 24.583288 ( 0.0000, 0.0000, 0.0000) 68 O 3.193221 -0.060758 26.695235 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197117 6.221768 24.553529 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197135 3.187923 24.606527 ( 0.0000, 0.0000, 1.1000) 71 O 1.994997 1.568005 24.759864 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:39:01 -1.81 +inf -511.116523 3 1 +4.9314 iter: 2 09:39:56 -2.53 -2.48 -511.894634 3 1 +5.1472 iter: 3 09:40:51 -3.12 -2.13 -510.967916 3 1 +5.0499 iter: 4 09:41:46 -3.70 -2.95 -510.961887 2 1 +5.0712 iter: 5 09:42:41 -4.02 -3.02 -510.956721 3 1 +5.0962 iter: 6 09:43:37 -4.48 -3.19 -510.956031 2 1 +5.1009 iter: 7 09:44:32 -4.59 -3.18 -510.962847 3 1 +5.0892 iter: 8 09:45:27 -4.77 -3.10 -510.954625 2 1 +5.0924 iter: 9 09:46:22 -4.91 -3.33 -510.954443 2 1 +5.0842 iter: 10 09:47:17 -5.01 -3.35 -510.953541 2 1 +5.0715 iter: 11 09:48:13 -5.27 -3.46 -510.954965 2 1 +5.0532 iter: 12 09:49:08 -5.30 -3.39 -510.952678 2 1 +5.0794 iter: 13 09:50:03 -5.02 -3.46 -510.952732 2 1 +5.0665 iter: 14 09:50:58 -4.97 -3.68 -510.952583 2 1 +5.0667 iter: 15 09:51:53 -5.22 -3.71 -510.953408 2 1 +5.0575 iter: 16 09:52:49 -5.72 -3.70 -510.952647 2 1 +5.0614 iter: 17 09:53:44 -6.01 -3.80 -510.952832 2 1 +5.0560 iter: 18 09:54:39 -6.10 -3.84 -510.952628 2 1 +5.0599 iter: 19 09:55:34 -6.42 -3.88 -510.952849 2 1 +5.0578 iter: 20 09:56:29 -6.64 -3.87 -510.952541 2 1 +5.0580 iter: 21 09:57:25 -6.58 -3.90 -510.952649 2 1 +5.0531 iter: 22 09:58:20 -6.48 -3.96 -510.952542 2 1 +5.0579 iter: 23 09:59:15 -6.46 -3.99 -510.952745 2 1 +5.0578 iter: 24 10:00:11 -6.49 -4.00 -510.952477 2 1 +5.0554 Converged after 24 iterations. Dipole moment: (-56.901500, -45.130997, -0.130347) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.059422) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010676) 1 O ( 0.000000, 0.000000, 0.030710) 2 O ( 0.000000, 0.000000, -0.022314) 3 O ( 0.000000, 0.000000, -0.022309) 4 O ( 0.000000, 0.000000, -0.028109) 5 O ( 0.000000, 0.000000, 0.005801) 6 O ( 0.000000, 0.000000, 0.000508) 7 O ( 0.000000, 0.000000, 0.000501) 8 O ( 0.000000, 0.000000, -0.008401) 9 O ( 0.000000, 0.000000, -0.006363) 10 O ( 0.000000, 0.000000, -0.001502) 11 O ( 0.000000, 0.000000, -0.001513) 12 O ( 0.000000, 0.000000, 0.201057) 13 O ( 0.000000, 0.000000, 0.068331) 14 O ( 0.000000, 0.000000, -0.009659) 15 O ( 0.000000, 0.000000, 0.027008) 16 O ( 0.000000, 0.000000, -0.021499) 17 O ( 0.000000, 0.000000, -0.021500) 18 O ( 0.000000, 0.000000, -0.010194) 19 O ( 0.000000, 0.000000, -0.000312) 20 O ( 0.000000, 0.000000, -0.001139) 21 O ( 0.000000, 0.000000, -0.001143) 22 O ( 0.000000, 0.000000, 0.014164) 23 O ( 0.000000, 0.000000, 0.073127) 24 O ( 0.000000, 0.000000, -0.000509) 25 O ( 0.000000, 0.000000, -0.000518) 26 O ( 0.000000, 0.000000, 0.211089) 27 O ( 0.000000, 0.000000, 0.013231) 28 O ( 0.000000, 0.000000, 0.013004) 29 O ( 0.000000, 0.000000, -0.017987) 30 O ( 0.000000, 0.000000, 0.027963) 31 O ( 0.000000, 0.000000, -0.023931) 32 O ( 0.000000, 0.000000, -0.023931) 33 O ( 0.000000, 0.000000, -0.010086) 34 O ( 0.000000, 0.000000, 0.001026) 35 O ( 0.000000, 0.000000, -0.000720) 36 O ( 0.000000, 0.000000, -0.000723) 37 O ( 0.000000, 0.000000, 0.008223) 38 O ( 0.000000, 0.000000, 0.059303) 39 O ( 0.000000, 0.000000, 0.002816) 40 O ( 0.000000, 0.000000, 0.002794) 41 O ( 0.000000, 0.000000, 0.026504) 42 O ( 0.000000, 0.000000, 0.026401) 43 O ( 0.000000, 0.000000, 0.164757) 44 O ( 0.000000, 0.000000, 0.159313) 45 O ( 0.000000, 0.000000, 0.159850) 46 Ru ( 0.000000, 0.000000, -0.332465) 47 Ru ( 0.000000, 0.000000, 0.661185) 48 Ru ( 0.000000, 0.000000, -0.097664) 49 Ru ( 0.000000, 0.000000, 0.074005) 50 Ru ( 0.000000, 0.000000, -0.082904) 51 Ru ( 0.000000, 0.000000, -0.019083) 52 Ru ( 0.000000, 0.000000, -0.051117) 53 Ru ( 0.000000, 0.000000, 1.298730) 54 Ru ( 0.000000, 0.000000, -0.278898) 55 Ru ( 0.000000, 0.000000, 0.623366) 56 Ru ( 0.000000, 0.000000, -0.085476) 57 Ru ( 0.000000, 0.000000, -0.005864) 58 Ru ( 0.000000, 0.000000, -0.031927) 59 Ru ( 0.000000, 0.000000, -0.094118) 60 Ru ( 0.000000, 0.000000, -0.440923) 61 Ru ( 0.000000, 0.000000, -0.320066) 62 Ru ( 0.000000, 0.000000, 0.672429) 63 Ru ( 0.000000, 0.000000, -0.079914) 64 Ru ( 0.000000, 0.000000, 0.002910) 65 Ru ( 0.000000, 0.000000, 0.152094) 66 Ru ( 0.000000, 0.000000, -0.117742) 67 Ru ( 0.000000, 0.000000, -0.283543) 68 O ( 0.000000, 0.000000, -0.052182) 69 Ni ( 0.000000, 0.000000, 1.150489) 70 Ni ( 0.000000, 0.000000, 1.195516) 71 O ( 0.000000, 0.000000, 0.068641) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +390.748599 Potential: -543.104720 External: +0.000000 XC: -381.180612 Entropy (-ST): -0.335551 Local: +22.752032 -------------------------- Free energy: -511.120253 Extrapolated: -510.952477 Dipole-layer corrected work functions: 5.630541, 6.026002 eV Spin contamination: 3.057872 electrons Fermi level: -5.82827 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04950 0.32939 -5.77838 0.08979 0 335 -5.97702 0.31714 -5.71090 0.02909 0 336 -5.94016 0.30120 -5.67897 0.01602 0 337 -5.88937 0.25747 -5.65826 0.01076 1 334 -6.03634 0.32822 -5.77911 0.09075 1 335 -5.95331 0.30807 -5.71472 0.03119 1 336 -5.91708 0.28508 -5.67281 0.01424 1 337 -5.85587 0.21152 -5.58354 0.00248 No gap Forces in eV/Ang: 0 O -0.00011 -0.01247 -0.28768 1 O 0.00007 0.00073 0.42091 2 O -0.47004 -0.01221 -0.67449 3 O 0.47010 -0.01222 -0.67447 4 O 0.00041 0.01174 -0.00289 5 O -0.00004 0.10149 0.17045 6 O 0.01252 0.01225 -0.08032 7 O -0.01260 0.01219 -0.08057 8 O -0.00038 -0.10536 0.03879 9 O -0.00080 0.01509 0.04504 10 O 0.00414 -0.00671 0.05138 11 O -0.00076 -0.00630 0.05475 12 O -0.00274 -0.04686 0.06199 13 O -0.03237 0.05107 0.03625 14 O 0.00002 0.00351 -0.30980 15 O 0.00013 0.02992 0.38721 16 O -0.47341 -0.00488 -0.67701 17 O 0.47338 -0.00490 -0.67698 18 O 0.00063 -0.02382 0.02808 19 O -0.00036 -0.17382 0.19003 20 O -0.06776 0.00594 -0.03885 21 O 0.06768 0.00606 -0.03916 22 O 0.00106 0.15893 0.07663 23 O -0.00102 0.00789 -0.02071 24 O -0.00089 0.00682 0.03644 25 O 0.00114 0.00705 0.03846 26 O 0.00028 0.01186 0.11030 27 O 0.04293 -0.00359 0.03292 28 O -0.05001 -0.00846 0.03887 29 O -0.00005 0.00054 -0.32227 30 O 0.00003 -0.03027 0.35223 31 O -0.47564 0.01635 -0.67674 32 O 0.47563 0.01636 -0.67673 33 O 0.00028 0.00675 0.03146 34 O -0.00008 0.04111 0.18626 35 O 0.01410 -0.01632 -0.08130 36 O -0.01418 -0.01634 -0.08152 37 O 0.00068 0.02739 0.12238 38 O -0.00044 0.01354 -0.03112 39 O 0.00477 -0.02728 0.03027 40 O -0.00616 -0.02535 0.03212 41 O -0.03398 -0.02761 0.06381 42 O 0.03654 -0.02502 0.06914 43 O 0.00003 -0.00214 1.62863 44 O -0.00001 -0.00293 1.65013 45 O -0.00001 0.00554 1.64286 46 Ru 0.00002 -0.00944 1.61206 47 Ru -0.00015 0.01495 -2.52564 48 Ru -0.00027 0.02434 0.32079 49 Ru 0.00034 0.05013 -0.39156 50 Ru 0.00009 -0.02075 0.04989 51 Ru 0.00027 -0.00846 0.04618 52 Ru 0.00020 -0.04215 -0.01842 53 Ru -0.00122 0.01919 -0.08422 54 Ru 0.00002 0.01768 1.64923 55 Ru 0.00001 0.01209 -2.47825 56 Ru -0.00054 -0.12073 0.45682 57 Ru 0.00011 0.04609 -0.34530 58 Ru 0.00256 0.03898 0.06055 59 Ru 0.00031 0.00848 -0.02074 60 Ru 0.00280 0.06234 -0.09198 61 Ru 0.00001 -0.00654 1.64003 62 Ru -0.00004 -0.02475 -2.52923 63 Ru -0.00014 0.07971 0.41097 64 Ru 0.00019 -0.08988 -0.35577 65 Ru 0.00056 0.01011 -0.09572 66 Ru -0.00067 -0.01052 -0.02383 67 Ru 0.00281 -0.07093 0.03110 68 O 0.00418 0.00910 0.02669 69 Ni -0.00080 -0.00113 0.03115 70 Ni -0.00045 0.00314 -0.02549 71 O 0.03880 0.04611 0.03810 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197556 -0.000022 20.157646 ( 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 -0.000093 -0.001869 23.353604 ( 0.0000, 0.0000, 0.0000) 9 O 3.197388 -0.027659 22.808442 ( 0.0000, 0.0000, 0.0000) 10 O 1.243259 1.544580 21.429068 ( 0.0000, 0.0000, 0.0000) 11 O 5.151858 1.544482 21.429066 ( 0.0000, 0.0000, 0.0000) 12 O -0.000325 0.039649 25.830578 ( 0.0000, 0.0000, 0.0000) 13 O 4.399306 1.567953 24.761144 ( 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 3.197473 3.094428 20.180460 ( 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 0.000353 3.114824 23.360572 ( 0.0000, 0.0000, 0.0000) 23 O 3.197732 3.109299 22.623409 ( 0.0000, 0.0000, 0.0000) 24 O 1.237865 4.668380 21.405361 ( 0.0000, 0.0000, 0.0000) 25 O 5.157261 4.668436 21.405242 ( 0.0000, 0.0000, 0.0000) 26 O -0.001666 3.038885 25.866796 ( 0.0000, 0.0000, 0.0000) 27 O 4.499466 4.719887 24.841672 ( 0.0000, 0.0000, 0.0000) 28 O 1.893749 4.719483 24.841805 ( 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 3.197618 6.223185 20.170960 ( 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 -0.000359 6.217937 23.399575 ( 0.0000, 0.0000, 0.0000) 38 O 3.197628 6.223247 22.600538 ( 0.0000, 0.0000, 0.0000) 39 O 1.241836 7.767592 21.413584 ( 0.0000, 0.0000, 0.0000) 40 O 5.153364 7.767768 21.413857 ( 0.0000, 0.0000, 0.0000) 41 O 4.478158 7.744636 24.801078 ( 0.0000, 0.0000, 0.0000) 42 O 1.915454 7.743834 24.799994 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000128 -0.009416 21.397443 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197404 1.508327 21.488748 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196815 0.038997 25.008811 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000301 1.547992 24.772474 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000145 3.111040 21.396126 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197559 4.658295 21.428848 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000803 4.592826 24.626564 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000073 6.218590 21.414431 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197549 7.811290 21.473057 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000823 7.832598 24.583691 ( 0.0000, 0.0000, 0.0000) 68 O 3.193476 -0.060510 26.696080 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197094 6.223212 24.557134 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197084 3.187909 24.608132 ( 0.0000, 0.0000, 1.1000) 71 O 1.995087 1.569030 24.760910 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:02:18 -3.17 +inf -511.749978 3 1 +4.9531 iter: 2 10:03:13 -2.47 -2.17 -517.855810 3 1 +3.1617 iter: 3 10:04:08 -2.68 -1.68 -510.966159 4 1 +4.9306 iter: 4 10:05:03 -3.56 -2.98 -510.952077 3 1 +5.0139 iter: 5 10:05:58 -3.87 -3.29 -510.952894 3 1 +5.0844 iter: 6 10:06:54 -4.50 -3.47 -510.953216 3 1 +5.1319 iter: 7 10:07:49 -4.63 -3.45 -510.953363 3 1 +5.1219 iter: 8 10:08:44 -5.24 -3.57 -510.951859 3 1 +5.1142 iter: 9 10:09:39 -5.59 -3.79 -510.951727 2 1 +5.1087 iter: 10 10:10:34 -5.74 -3.90 -510.951782 2 1 +5.0987 iter: 11 10:11:30 -5.80 -4.01 -510.951585 2 1 +5.0904 iter: 12 10:12:25 -6.68 -4.05 -510.951842 2 1 +5.0899 Converged after 12 iterations. Dipole moment: (-56.922194, -45.137203, -0.129086) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.097458) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009958) 1 O ( 0.000000, 0.000000, 0.030434) 2 O ( 0.000000, 0.000000, -0.021784) 3 O ( 0.000000, 0.000000, -0.021779) 4 O ( 0.000000, 0.000000, -0.027478) 5 O ( 0.000000, 0.000000, 0.005692) 6 O ( 0.000000, 0.000000, 0.000474) 7 O ( 0.000000, 0.000000, 0.000467) 8 O ( 0.000000, 0.000000, -0.008495) 9 O ( 0.000000, 0.000000, -0.005677) 10 O ( 0.000000, 0.000000, -0.001374) 11 O ( 0.000000, 0.000000, -0.001388) 12 O ( 0.000000, 0.000000, 0.200918) 13 O ( 0.000000, 0.000000, 0.068962) 14 O ( 0.000000, 0.000000, -0.009207) 15 O ( 0.000000, 0.000000, 0.026731) 16 O ( 0.000000, 0.000000, -0.021095) 17 O ( 0.000000, 0.000000, -0.021097) 18 O ( 0.000000, 0.000000, -0.010026) 19 O ( 0.000000, 0.000000, -0.000601) 20 O ( 0.000000, 0.000000, -0.001163) 21 O ( 0.000000, 0.000000, -0.001167) 22 O ( 0.000000, 0.000000, 0.014789) 23 O ( 0.000000, 0.000000, 0.073334) 24 O ( 0.000000, 0.000000, -0.000531) 25 O ( 0.000000, 0.000000, -0.000539) 26 O ( 0.000000, 0.000000, 0.211741) 27 O ( 0.000000, 0.000000, 0.012117) 28 O ( 0.000000, 0.000000, 0.011842) 29 O ( 0.000000, 0.000000, -0.017142) 30 O ( 0.000000, 0.000000, 0.027646) 31 O ( 0.000000, 0.000000, -0.023467) 32 O ( 0.000000, 0.000000, -0.023466) 33 O ( 0.000000, 0.000000, -0.009962) 34 O ( 0.000000, 0.000000, 0.001020) 35 O ( 0.000000, 0.000000, -0.000741) 36 O ( 0.000000, 0.000000, -0.000743) 37 O ( 0.000000, 0.000000, 0.008120) 38 O ( 0.000000, 0.000000, 0.060447) 39 O ( 0.000000, 0.000000, 0.002876) 40 O ( 0.000000, 0.000000, 0.002853) 41 O ( 0.000000, 0.000000, 0.026998) 42 O ( 0.000000, 0.000000, 0.026893) 43 O ( 0.000000, 0.000000, 0.165377) 44 O ( 0.000000, 0.000000, 0.159854) 45 O ( 0.000000, 0.000000, 0.160397) 46 Ru ( 0.000000, 0.000000, -0.328328) 47 Ru ( 0.000000, 0.000000, 0.661751) 48 Ru ( 0.000000, 0.000000, -0.099273) 49 Ru ( 0.000000, 0.000000, 0.072100) 50 Ru ( 0.000000, 0.000000, -0.085290) 51 Ru ( 0.000000, 0.000000, -0.017260) 52 Ru ( 0.000000, 0.000000, -0.053393) 53 Ru ( 0.000000, 0.000000, 1.305337) 54 Ru ( 0.000000, 0.000000, -0.274016) 55 Ru ( 0.000000, 0.000000, 0.621256) 56 Ru ( 0.000000, 0.000000, -0.084391) 57 Ru ( 0.000000, 0.000000, -0.006564) 58 Ru ( 0.000000, 0.000000, -0.026581) 59 Ru ( 0.000000, 0.000000, -0.092442) 60 Ru ( 0.000000, 0.000000, -0.444677) 61 Ru ( 0.000000, 0.000000, -0.316520) 62 Ru ( 0.000000, 0.000000, 0.673793) 63 Ru ( 0.000000, 0.000000, -0.079695) 64 Ru ( 0.000000, 0.000000, 0.005185) 65 Ru ( 0.000000, 0.000000, 0.146562) 66 Ru ( 0.000000, 0.000000, -0.103860) 67 Ru ( 0.000000, 0.000000, -0.277471) 68 O ( 0.000000, 0.000000, -0.054249) 69 Ni ( 0.000000, 0.000000, 1.148328) 70 Ni ( 0.000000, 0.000000, 1.191981) 71 O ( 0.000000, 0.000000, 0.069229) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +390.683168 Potential: -543.125625 External: +0.000000 XC: -381.119768 Entropy (-ST): -0.335012 Local: +22.777890 -------------------------- Free energy: -511.119348 Extrapolated: -510.951842 Dipole-layer corrected work functions: 5.633371, 6.025008 eV Spin contamination: 3.021385 electrons Fermi level: -5.82919 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05238 0.32954 -5.77833 0.08853 0 335 -5.97999 0.31776 -5.71081 0.02856 0 336 -5.94151 0.30145 -5.67800 0.01546 0 337 -5.89302 0.26062 -5.65856 0.01064 1 334 -6.03872 0.32836 -5.78010 0.09084 1 335 -5.95396 0.30794 -5.71505 0.03085 1 336 -5.91894 0.28585 -5.67187 0.01375 1 337 -5.85792 0.21327 -5.58383 0.00245 No gap Forces in eV/Ang: 0 O -0.00005 -0.01491 -0.29615 1 O 0.00007 0.00042 0.43081 2 O -0.47410 -0.01275 -0.67807 3 O 0.47416 -0.01276 -0.67806 4 O 0.00117 -0.00025 0.03415 5 O -0.00037 0.11440 0.18325 6 O 0.01373 0.01426 -0.08119 7 O -0.01378 0.01419 -0.08169 8 O -0.00078 -0.01869 0.04168 9 O -0.00055 -0.01403 0.01329 10 O 0.03625 -0.01694 -0.00061 11 O -0.03540 -0.01583 0.00162 12 O -0.00274 -0.07099 0.10123 13 O -0.02522 0.00751 0.03959 14 O 0.00003 0.00594 -0.31712 15 O 0.00013 0.03086 0.39262 16 O -0.47795 -0.00434 -0.68042 17 O 0.47790 -0.00437 -0.68041 18 O 0.00167 -0.00702 0.01248 19 O -0.00075 -0.18171 0.18784 20 O -0.06990 0.00321 -0.04172 21 O 0.06984 0.00342 -0.04210 22 O -0.00312 -0.00273 0.01594 23 O -0.00111 0.00354 0.00543 24 O -0.01769 0.00266 0.04625 25 O 0.01966 0.00195 0.04876 26 O -0.00263 0.14519 0.21464 27 O 0.03408 -0.04891 0.06350 28 O -0.03639 -0.05218 0.06751 29 O -0.00000 0.00091 -0.33297 30 O 0.00001 -0.03127 0.35869 31 O -0.47950 0.01658 -0.68035 32 O 0.47949 0.01660 -0.68034 33 O 0.00046 -0.00631 0.02372 34 O -0.00040 0.03858 0.20982 35 O 0.01294 -0.01721 -0.08733 36 O -0.01301 -0.01725 -0.08773 37 O -0.00199 0.02179 0.03323 38 O -0.00081 0.03392 0.04603 39 O -0.00026 -0.01810 0.05988 40 O -0.00125 -0.01831 0.05953 41 O 0.04711 0.00565 0.04747 42 O -0.04320 0.00562 0.05498 43 O 0.00003 -0.00169 1.61568 44 O -0.00000 -0.00366 1.64069 45 O 0.00000 0.00612 1.63293 46 Ru 0.00001 -0.00843 1.60490 47 Ru -0.00014 0.01286 -2.52821 48 Ru -0.00007 0.02491 0.31673 49 Ru 0.00020 0.05130 -0.38141 50 Ru 0.00018 -0.04518 0.01608 51 Ru 0.00275 -0.03942 -0.01505 52 Ru 0.00094 0.00855 0.00511 53 Ru -0.00052 -0.02538 -0.23762 54 Ru 0.00001 0.01683 1.64179 55 Ru 0.00003 0.01221 -2.47799 56 Ru -0.00036 -0.11996 0.47784 57 Ru -0.00005 0.04024 -0.34439 58 Ru -0.00041 0.05011 0.04546 59 Ru 0.00071 -0.00136 -0.05186 60 Ru -0.00296 0.05379 0.05213 61 Ru 0.00001 -0.00698 1.63277 62 Ru -0.00003 -0.02305 -2.53124 63 Ru -0.00004 0.07840 0.42303 64 Ru 0.00002 -0.08523 -0.35894 65 Ru -0.00164 -0.00109 -0.06716 66 Ru -0.00012 0.05234 0.00454 67 Ru 0.00268 -0.04017 0.07386 68 O 0.00079 0.03477 -0.00173 69 Ni -0.00185 -0.04295 -0.01653 70 Ni 0.00058 0.02935 -0.01532 71 O 0.02562 0.00632 0.04256 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197578 -0.000244 20.158625 ( 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 -0.000047 -0.003414 23.355067 ( 0.0000, 0.0000, 0.0000) 9 O 3.197264 -0.028218 22.811371 ( 0.0000, 0.0000, 0.0000) 10 O 1.242915 1.544592 21.432983 ( 0.0000, 0.0000, 0.0000) 11 O 5.152311 1.544543 21.433217 ( 0.0000, 0.0000, 0.0000) 12 O -0.000449 0.040945 25.835610 ( 0.0000, 0.0000, 0.0000) 13 O 4.398775 1.569557 24.763230 ( 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 3.197506 3.093280 20.182712 ( 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 0.000669 3.119334 23.363152 ( 0.0000, 0.0000, 0.0000) 23 O 3.197707 3.108740 22.624518 ( 0.0000, 0.0000, 0.0000) 24 O 1.237839 4.669119 21.406952 ( 0.0000, 0.0000, 0.0000) 25 O 5.157325 4.669144 21.406972 ( 0.0000, 0.0000, 0.0000) 26 O -0.001768 3.035164 25.876764 ( 0.0000, 0.0000, 0.0000) 27 O 4.501651 4.717703 24.844354 ( 0.0000, 0.0000, 0.0000) 28 O 1.891304 4.717122 24.844897 ( 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 3.197642 6.222417 20.172732 ( 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 -0.000311 6.217695 23.402368 ( 0.0000, 0.0000, 0.0000) 38 O 3.197576 6.223468 22.604080 ( 0.0000, 0.0000, 0.0000) 39 O 1.241858 7.765841 21.415015 ( 0.0000, 0.0000, 0.0000) 40 O 5.153282 7.766086 21.415438 ( 0.0000, 0.0000, 0.0000) 41 O 4.479863 7.746602 24.805218 ( 0.0000, 0.0000, 0.0000) 42 O 1.913841 7.745889 24.804425 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000109 -0.009716 21.398031 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197442 1.507000 21.491733 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196883 0.041184 25.010536 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000243 1.547709 24.774844 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000089 3.111794 21.397223 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197569 4.658045 21.430690 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000842 4.591979 24.628508 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000068 6.218518 21.416695 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197531 7.810209 21.474092 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000816 7.833447 24.585384 ( 0.0000, 0.0000, 0.0000) 68 O 3.193902 -0.059639 26.697757 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197024 6.224976 24.562472 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197028 3.188960 24.611579 ( 0.0000, 0.0000, 1.1000) 71 O 1.995625 1.570537 24.763162 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:14:32 -2.97 +inf -511.045887 3 1 +5.1176 iter: 2 10:15:28 -3.26 -2.64 -511.490111 3 1 +5.1045 iter: 3 10:16:23 -3.57 -2.26 -510.954302 3 1 +5.1784 iter: 4 10:17:19 -4.35 -3.40 -510.953310 2 1 +5.1801 iter: 5 10:18:14 -4.52 -3.50 -510.950950 2 1 +5.1474 iter: 6 10:19:10 -4.95 -3.72 -510.950524 2 1 +5.1475 iter: 7 10:20:05 -5.56 -3.65 -510.951497 2 1 +5.1304 iter: 8 10:21:00 -5.72 -3.68 -510.951011 2 1 +5.1353 iter: 9 10:21:56 -5.96 -3.88 -510.951117 2 1 +5.1288 iter: 10 10:22:51 -6.07 -3.92 -510.951230 2 1 +5.1118 iter: 11 10:23:46 -6.27 -3.93 -510.951851 2 1 +5.1010 iter: 12 10:24:41 -6.28 -3.86 -510.951223 2 1 +5.1087 iter: 13 10:25:37 -6.19 -3.99 -510.951418 2 1 +5.1048 iter: 14 10:26:33 -6.30 -4.16 -510.951426 2 1 +5.1043 Converged after 14 iterations. Dipole moment: (-56.936370, -45.217508, -0.130326) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.110168) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010348) 1 O ( 0.000000, 0.000000, 0.030600) 2 O ( 0.000000, 0.000000, -0.022179) 3 O ( 0.000000, 0.000000, -0.022173) 4 O ( 0.000000, 0.000000, -0.028100) 5 O ( 0.000000, 0.000000, 0.005839) 6 O ( 0.000000, 0.000000, 0.000513) 7 O ( 0.000000, 0.000000, 0.000510) 8 O ( 0.000000, 0.000000, -0.009168) 9 O ( 0.000000, 0.000000, -0.005967) 10 O ( 0.000000, 0.000000, -0.001356) 11 O ( 0.000000, 0.000000, -0.001372) 12 O ( 0.000000, 0.000000, 0.203004) 13 O ( 0.000000, 0.000000, 0.068703) 14 O ( 0.000000, 0.000000, -0.009380) 15 O ( 0.000000, 0.000000, 0.026858) 16 O ( 0.000000, 0.000000, -0.021489) 17 O ( 0.000000, 0.000000, -0.021491) 18 O ( 0.000000, 0.000000, -0.010115) 19 O ( 0.000000, 0.000000, -0.000582) 20 O ( 0.000000, 0.000000, -0.001181) 21 O ( 0.000000, 0.000000, -0.001185) 22 O ( 0.000000, 0.000000, 0.014860) 23 O ( 0.000000, 0.000000, 0.072756) 24 O ( 0.000000, 0.000000, -0.000263) 25 O ( 0.000000, 0.000000, -0.000271) 26 O ( 0.000000, 0.000000, 0.216488) 27 O ( 0.000000, 0.000000, 0.013488) 28 O ( 0.000000, 0.000000, 0.013139) 29 O ( 0.000000, 0.000000, -0.017660) 30 O ( 0.000000, 0.000000, 0.027778) 31 O ( 0.000000, 0.000000, -0.023884) 32 O ( 0.000000, 0.000000, -0.023883) 33 O ( 0.000000, 0.000000, -0.010282) 34 O ( 0.000000, 0.000000, 0.001210) 35 O ( 0.000000, 0.000000, -0.000744) 36 O ( 0.000000, 0.000000, -0.000743) 37 O ( 0.000000, 0.000000, 0.007699) 38 O ( 0.000000, 0.000000, 0.061292) 39 O ( 0.000000, 0.000000, 0.003149) 40 O ( 0.000000, 0.000000, 0.003123) 41 O ( 0.000000, 0.000000, 0.026699) 42 O ( 0.000000, 0.000000, 0.026577) 43 O ( 0.000000, 0.000000, 0.165111) 44 O ( 0.000000, 0.000000, 0.159580) 45 O ( 0.000000, 0.000000, 0.160299) 46 Ru ( 0.000000, 0.000000, -0.331785) 47 Ru ( 0.000000, 0.000000, 0.662066) 48 Ru ( 0.000000, 0.000000, -0.098998) 49 Ru ( 0.000000, 0.000000, 0.073862) 50 Ru ( 0.000000, 0.000000, -0.083343) 51 Ru ( 0.000000, 0.000000, -0.024716) 52 Ru ( 0.000000, 0.000000, -0.053835) 53 Ru ( 0.000000, 0.000000, 1.319682) 54 Ru ( 0.000000, 0.000000, -0.277880) 55 Ru ( 0.000000, 0.000000, 0.623448) 56 Ru ( 0.000000, 0.000000, -0.084855) 57 Ru ( 0.000000, 0.000000, -0.007410) 58 Ru ( 0.000000, 0.000000, -0.027541) 59 Ru ( 0.000000, 0.000000, -0.090237) 60 Ru ( 0.000000, 0.000000, -0.435899) 61 Ru ( 0.000000, 0.000000, -0.320742) 62 Ru ( 0.000000, 0.000000, 0.675588) 63 Ru ( 0.000000, 0.000000, -0.081042) 64 Ru ( 0.000000, 0.000000, 0.003082) 65 Ru ( 0.000000, 0.000000, 0.155992) 66 Ru ( 0.000000, 0.000000, -0.107963) 67 Ru ( 0.000000, 0.000000, -0.293131) 68 O ( 0.000000, 0.000000, -0.054517) 69 Ni ( 0.000000, 0.000000, 1.156662) 70 Ni ( 0.000000, 0.000000, 1.192754) 71 O ( 0.000000, 0.000000, 0.068935) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +389.671068 Potential: -542.259599 External: +0.000000 XC: -380.984442 Entropy (-ST): -0.334663 Local: +22.788879 -------------------------- Free energy: -511.118758 Extrapolated: -510.951426 Dipole-layer corrected work functions: 5.631766, 6.027164 eV Spin contamination: 3.056259 electrons Fermi level: -5.82946 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05538 0.32974 -5.77862 0.08855 0 335 -5.98506 0.31913 -5.71068 0.02835 0 336 -5.94245 0.30183 -5.67898 0.01566 0 337 -5.89738 0.26516 -5.65848 0.01056 1 334 -6.03897 0.32836 -5.77866 0.08860 1 335 -5.95409 0.30787 -5.71484 0.03058 1 336 -5.91831 0.28511 -5.67257 0.01386 1 337 -5.85765 0.21243 -5.58471 0.00248 No gap Forces in eV/Ang: 0 O -0.00007 -0.01527 -0.29062 1 O 0.00007 -0.00012 0.43168 2 O -0.47104 -0.01278 -0.67578 3 O 0.47110 -0.01279 -0.67577 4 O 0.00101 -0.00404 0.03902 5 O -0.00046 0.11349 0.20781 6 O 0.01325 0.01421 -0.07865 7 O -0.01328 0.01417 -0.07902 8 O -0.00042 0.02561 0.05298 9 O -0.00081 -0.03576 0.00323 10 O 0.03118 -0.01824 -0.02632 11 O -0.03139 -0.01706 -0.02552 12 O -0.00331 -0.07156 0.09070 13 O -0.01773 0.00175 0.02698 14 O 0.00001 0.00613 -0.31244 15 O 0.00013 0.02998 0.39377 16 O -0.47546 -0.00414 -0.67826 17 O 0.47538 -0.00417 -0.67824 18 O 0.00187 0.00535 -0.00740 19 O -0.00078 -0.18245 0.21385 20 O -0.07062 0.00258 -0.03729 21 O 0.07059 0.00275 -0.03757 22 O -0.00503 -0.07686 0.01111 23 O -0.00147 0.01699 0.03883 24 O -0.01095 -0.00885 0.03513 25 O 0.01316 -0.00991 0.03682 26 O -0.00135 0.17205 0.13111 27 O 0.01794 -0.03611 0.05027 28 O -0.01505 -0.04035 0.05346 29 O -0.00001 0.00107 -0.32602 30 O 0.00000 -0.03053 0.36012 31 O -0.47683 0.01656 -0.67812 32 O 0.47683 0.01658 -0.67812 33 O 0.00045 -0.01210 0.00698 34 O -0.00050 0.03870 0.23380 35 O 0.01267 -0.01827 -0.08174 36 O -0.01270 -0.01829 -0.08201 37 O -0.00199 0.02122 0.02812 38 O -0.00119 0.01735 0.08180 39 O 0.00998 0.00722 0.04796 40 O -0.01039 0.00541 0.04584 41 O 0.02033 -0.00311 0.01606 42 O -0.01722 -0.00650 0.01959 43 O 0.00003 -0.00190 1.62460 44 O -0.00001 -0.00325 1.64785 45 O -0.00001 0.00651 1.63935 46 Ru 0.00001 -0.00872 1.61259 47 Ru -0.00014 0.01474 -2.52833 48 Ru -0.00013 0.02654 0.33083 49 Ru 0.00030 0.05086 -0.37676 50 Ru 0.00010 -0.05639 0.03075 51 Ru 0.00211 -0.03451 -0.01584 52 Ru 0.00059 -0.00456 0.02869 53 Ru -0.00190 0.02614 -0.15763 54 Ru 0.00001 0.01715 1.64961 55 Ru 0.00006 0.01111 -2.47980 56 Ru -0.00043 -0.12205 0.49735 57 Ru -0.00003 0.04399 -0.33733 58 Ru 0.00013 0.03446 0.05536 59 Ru 0.00044 -0.00248 -0.02490 60 Ru -0.00373 0.03652 0.08425 61 Ru 0.00001 -0.00736 1.64067 62 Ru -0.00002 -0.02388 -2.53187 63 Ru -0.00006 0.07821 0.43771 64 Ru 0.00005 -0.08923 -0.35100 65 Ru -0.00182 -0.00042 -0.07888 66 Ru -0.00052 0.05781 0.02567 67 Ru 0.00357 -0.03348 0.08269 68 O -0.00265 0.02130 -0.01843 69 Ni -0.00166 -0.05849 -0.04586 70 Ni 0.00053 0.01731 -0.03543 71 O 0.01674 0.00252 0.02931 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197611 -0.000543 20.159605 ( 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 -0.000053 -0.003818 23.357630 ( 0.0000, 0.0000, 0.0000) 9 O 3.197182 -0.028815 22.813155 ( 0.0000, 0.0000, 0.0000) 10 O 1.242968 1.544312 21.435604 ( 0.0000, 0.0000, 0.0000) 11 O 5.152358 1.544324 21.436028 ( 0.0000, 0.0000, 0.0000) 12 O -0.000609 0.040503 25.839758 ( 0.0000, 0.0000, 0.0000) 13 O 4.398115 1.570548 24.765588 ( 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 3.197568 3.092541 20.183945 ( 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 0.000731 3.120799 23.365783 ( 0.0000, 0.0000, 0.0000) 23 O 3.197657 3.108558 22.625005 ( 0.0000, 0.0000, 0.0000) 24 O 1.237729 4.669808 21.409386 ( 0.0000, 0.0000, 0.0000) 25 O 5.157500 4.669788 21.409521 ( 0.0000, 0.0000, 0.0000) 26 O -0.001833 3.035333 25.885035 ( 0.0000, 0.0000, 0.0000) 27 O 4.503231 4.715573 24.846344 ( 0.0000, 0.0000, 0.0000) 28 O 1.889586 4.714738 24.847236 ( 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 3.197667 6.221697 20.174035 ( 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 -0.000335 6.218005 23.404937 ( 0.0000, 0.0000, 0.0000) 38 O 3.197518 6.223996 22.607291 ( 0.0000, 0.0000, 0.0000) 39 O 1.242076 7.764550 21.417317 ( 0.0000, 0.0000, 0.0000) 40 O 5.153008 7.764812 21.417794 ( 0.0000, 0.0000, 0.0000) 41 O 4.480526 7.747084 24.808264 ( 0.0000, 0.0000, 0.0000) 42 O 1.913309 7.746381 24.807731 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000096 -0.010464 21.400025 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197492 1.505817 21.493893 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196966 0.041841 25.011745 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000228 1.548817 24.776673 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000019 3.112472 21.399714 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197584 4.657996 21.431625 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000885 4.592269 24.629831 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000073 6.218648 21.417785 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197501 7.809857 21.474903 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000733 7.833141 24.588259 ( 0.0000, 0.0000, 0.0000) 68 O 3.194084 -0.058578 26.698337 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196951 6.224962 24.565214 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196980 3.189464 24.612264 ( 0.0000, 0.0000, 1.1000) 71 O 1.996269 1.571448 24.765651 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:28:39 -3.22 +inf -510.961723 2 1 +5.0862 iter: 2 10:29:35 -3.97 -3.22 -510.974067 3 1 +5.1166 iter: 3 10:30:30 -4.56 -2.93 -510.954345 3 1 +5.1019 iter: 4 10:31:25 -4.96 -3.52 -510.952508 2 1 +5.1019 iter: 5 10:32:20 -5.21 -3.74 -510.952053 2 1 +5.1003 iter: 6 10:33:16 -5.53 -3.84 -510.951810 2 1 +5.1038 iter: 7 10:34:11 -5.94 -3.92 -510.952538 2 1 +5.0960 iter: 8 10:35:06 -6.28 -3.82 -510.951925 2 1 +5.0976 iter: 9 10:36:01 -6.56 -4.01 -510.951951 2 1 +5.0958 Converged after 9 iterations. Dipole moment: (-56.932405, -45.166350, -0.134381) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.097711) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010413) 1 O ( 0.000000, 0.000000, 0.030342) 2 O ( 0.000000, 0.000000, -0.022624) 3 O ( 0.000000, 0.000000, -0.022618) 4 O ( 0.000000, 0.000000, -0.028082) 5 O ( 0.000000, 0.000000, 0.005992) 6 O ( 0.000000, 0.000000, 0.000471) 7 O ( 0.000000, 0.000000, 0.000469) 8 O ( 0.000000, 0.000000, -0.009703) 9 O ( 0.000000, 0.000000, -0.005988) 10 O ( 0.000000, 0.000000, -0.001266) 11 O ( 0.000000, 0.000000, -0.001280) 12 O ( 0.000000, 0.000000, 0.203219) 13 O ( 0.000000, 0.000000, 0.068901) 14 O ( 0.000000, 0.000000, -0.009543) 15 O ( 0.000000, 0.000000, 0.026625) 16 O ( 0.000000, 0.000000, -0.021968) 17 O ( 0.000000, 0.000000, -0.021971) 18 O ( 0.000000, 0.000000, -0.010106) 19 O ( 0.000000, 0.000000, -0.000512) 20 O ( 0.000000, 0.000000, -0.001222) 21 O ( 0.000000, 0.000000, -0.001224) 22 O ( 0.000000, 0.000000, 0.015245) 23 O ( 0.000000, 0.000000, 0.072560) 24 O ( 0.000000, 0.000000, -0.000183) 25 O ( 0.000000, 0.000000, -0.000191) 26 O ( 0.000000, 0.000000, 0.217847) 27 O ( 0.000000, 0.000000, 0.012824) 28 O ( 0.000000, 0.000000, 0.012446) 29 O ( 0.000000, 0.000000, -0.017890) 30 O ( 0.000000, 0.000000, 0.027564) 31 O ( 0.000000, 0.000000, -0.024388) 32 O ( 0.000000, 0.000000, -0.024387) 33 O ( 0.000000, 0.000000, -0.010313) 34 O ( 0.000000, 0.000000, 0.001454) 35 O ( 0.000000, 0.000000, -0.000787) 36 O ( 0.000000, 0.000000, -0.000784) 37 O ( 0.000000, 0.000000, 0.007517) 38 O ( 0.000000, 0.000000, 0.061851) 39 O ( 0.000000, 0.000000, 0.003240) 40 O ( 0.000000, 0.000000, 0.003213) 41 O ( 0.000000, 0.000000, 0.026808) 42 O ( 0.000000, 0.000000, 0.026660) 43 O ( 0.000000, 0.000000, 0.165625) 44 O ( 0.000000, 0.000000, 0.160043) 45 O ( 0.000000, 0.000000, 0.160891) 46 Ru ( 0.000000, 0.000000, -0.338929) 47 Ru ( 0.000000, 0.000000, 0.663820) 48 Ru ( 0.000000, 0.000000, -0.099716) 49 Ru ( 0.000000, 0.000000, 0.075065) 50 Ru ( 0.000000, 0.000000, -0.083876) 51 Ru ( 0.000000, 0.000000, -0.026319) 52 Ru ( 0.000000, 0.000000, -0.055123) 53 Ru ( 0.000000, 0.000000, 1.329109) 54 Ru ( 0.000000, 0.000000, -0.284464) 55 Ru ( 0.000000, 0.000000, 0.626027) 56 Ru ( 0.000000, 0.000000, -0.085433) 57 Ru ( 0.000000, 0.000000, -0.007373) 58 Ru ( 0.000000, 0.000000, -0.026950) 59 Ru ( 0.000000, 0.000000, -0.089048) 60 Ru ( 0.000000, 0.000000, -0.437945) 61 Ru ( 0.000000, 0.000000, -0.328524) 62 Ru ( 0.000000, 0.000000, 0.678501) 63 Ru ( 0.000000, 0.000000, -0.081809) 64 Ru ( 0.000000, 0.000000, 0.004349) 65 Ru ( 0.000000, 0.000000, 0.157793) 66 Ru ( 0.000000, 0.000000, -0.107130) 67 Ru ( 0.000000, 0.000000, -0.296713) 68 O ( 0.000000, 0.000000, -0.055616) 69 Ni ( 0.000000, 0.000000, 1.159687) 70 Ni ( 0.000000, 0.000000, 1.189023) 71 O ( 0.000000, 0.000000, 0.069143) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +389.158622 Potential: -541.884838 External: +0.000000 XC: -380.862867 Entropy (-ST): -0.334290 Local: +22.804278 -------------------------- Free energy: -511.119096 Extrapolated: -510.951951 Dipole-layer corrected work functions: 5.631295, 6.038995 eV Spin contamination: 3.094140 electrons Fermi level: -5.83515 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06224 0.32982 -5.78301 0.08688 0 335 -5.99173 0.31939 -5.71638 0.02836 0 336 -5.94878 0.30220 -5.68506 0.01578 0 337 -5.90424 0.26643 -5.66425 0.01058 1 334 -6.04453 0.32835 -5.78414 0.08834 1 335 -5.95951 0.30775 -5.72027 0.03045 1 336 -5.92336 0.28458 -5.67830 0.01387 1 337 -5.86273 0.21151 -5.59092 0.00250 No gap Forces in eV/Ang: 0 O -0.00004 -0.01668 -0.29134 1 O 0.00007 -0.00041 0.43480 2 O -0.46986 -0.01285 -0.67481 3 O 0.46991 -0.01287 -0.67480 4 O 0.00124 -0.00884 0.04798 5 O -0.00049 0.11034 0.19344 6 O 0.01326 0.01423 -0.07815 7 O -0.01328 0.01419 -0.07838 8 O -0.00028 0.04263 0.04604 9 O -0.00187 -0.02885 0.00635 10 O 0.03000 -0.02694 -0.00334 11 O -0.02911 -0.02550 -0.00062 12 O -0.00478 -0.09907 0.12791 13 O -0.01429 0.02445 0.05123 14 O 0.00001 0.00745 -0.31265 15 O 0.00012 0.03001 0.39574 16 O -0.47451 -0.00412 -0.67721 17 O 0.47443 -0.00415 -0.67720 18 O 0.00268 0.01577 -0.01416 19 O -0.00075 -0.17896 0.19729 20 O -0.07054 0.00183 -0.03737 21 O 0.07052 0.00198 -0.03750 22 O -0.00542 -0.11903 0.01349 23 O -0.00209 0.01243 0.05321 24 O -0.01106 -0.00921 0.05968 25 O 0.01371 -0.01016 0.06220 26 O -0.00060 0.16247 0.19661 27 O 0.02385 -0.05950 0.07505 28 O -0.01767 -0.06747 0.08019 29 O 0.00002 0.00152 -0.32782 30 O -0.00000 -0.03071 0.36304 31 O -0.47593 0.01667 -0.67718 32 O 0.47593 0.01670 -0.67718 33 O 0.00076 -0.02487 0.02924 34 O -0.00047 0.03890 0.24176 35 O 0.01273 -0.01848 -0.08102 36 O -0.01276 -0.01849 -0.08117 37 O -0.00239 0.01657 0.06812 38 O -0.00198 0.02337 0.11421 39 O 0.01447 -0.00137 0.07439 40 O -0.01413 -0.00439 0.07192 41 O 0.01522 -0.01924 0.03548 42 O -0.00999 -0.02510 0.03946 43 O 0.00003 -0.00234 1.62582 44 O -0.00001 -0.00285 1.64962 45 O -0.00002 0.00684 1.64005 46 Ru -0.00000 -0.00858 1.60768 47 Ru -0.00012 0.01364 -2.52626 48 Ru -0.00008 0.02854 0.33319 49 Ru 0.00027 0.05212 -0.36734 50 Ru 0.00002 -0.03920 0.01397 51 Ru 0.00130 -0.01747 -0.04358 52 Ru -0.00013 0.02020 0.03294 53 Ru -0.00226 0.00894 -0.09213 54 Ru -0.00000 0.01719 1.64490 55 Ru 0.00009 0.01171 -2.47756 56 Ru -0.00027 -0.12397 0.50302 57 Ru -0.00009 0.03860 -0.33280 58 Ru -0.00133 0.01122 0.02192 59 Ru 0.00044 -0.00519 -0.01878 60 Ru -0.00369 0.03733 0.12332 61 Ru 0.00001 -0.00770 1.63523 62 Ru -0.00001 -0.02335 -2.53070 63 Ru 0.00001 0.07619 0.43781 64 Ru 0.00004 -0.08590 -0.34899 65 Ru -0.00192 -0.00486 -0.06101 66 Ru 0.00009 0.04709 0.03633 67 Ru 0.00113 -0.02353 0.08330 68 O -0.00382 0.03195 -0.00824 69 Ni -0.00031 -0.05844 -0.03985 70 Ni 0.00015 0.00073 -0.01107 71 O 0.01215 0.02567 0.05314 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197716 -0.001436 20.162127 ( 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 -0.000160 -0.003191 23.364160 ( 0.0000, 0.0000, 0.0000) 9 O 3.197039 -0.029615 22.815807 ( 0.0000, 0.0000, 0.0000) 10 O 1.243927 1.542790 21.440700 ( 0.0000, 0.0000, 0.0000) 11 O 5.151680 1.542961 21.441576 ( 0.0000, 0.0000, 0.0000) 12 O -0.001082 0.035620 25.849547 ( 0.0000, 0.0000, 0.0000) 13 O 4.396237 1.572981 24.772582 ( 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 3.197787 3.091798 20.185011 ( 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 0.000431 3.118628 23.371329 ( 0.0000, 0.0000, 0.0000) 23 O 3.197479 3.108544 22.625165 ( 0.0000, 0.0000, 0.0000) 24 O 1.237182 4.671613 21.417554 ( 0.0000, 0.0000, 0.0000) 25 O 5.158247 4.671487 21.417943 ( 0.0000, 0.0000, 0.0000) 26 O -0.001896 3.040956 25.904966 ( 0.0000, 0.0000, 0.0000) 27 O 4.506674 4.710014 24.852317 ( 0.0000, 0.0000, 0.0000) 28 O 1.886079 4.708349 24.853971 ( 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 3.197736 6.219803 20.177441 ( 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 -0.000532 6.219256 23.412067 ( 0.0000, 0.0000, 0.0000) 38 O 3.197353 6.226301 22.614460 ( 0.0000, 0.0000, 0.0000) 39 O 1.242897 7.761459 21.425364 ( 0.0000, 0.0000, 0.0000) 40 O 5.152089 7.761642 21.425806 ( 0.0000, 0.0000, 0.0000) 41 O 4.480906 7.744668 24.815347 ( 0.0000, 0.0000, 0.0000) 42 O 1.913396 7.743831 24.815455 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000080 -0.011941 21.405164 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197601 1.504123 21.496015 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197160 0.041860 25.013391 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000247 1.551915 24.780627 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000084 3.113195 21.405130 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197630 4.658194 21.431667 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000971 4.594772 24.630975 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000106 6.219109 21.418656 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197453 7.809944 21.476306 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000543 7.831373 24.595101 ( 0.0000, 0.0000, 0.0000) 68 O 3.194097 -0.055212 26.698659 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196842 6.222093 24.567106 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196885 3.189742 24.610499 ( 0.0000, 0.0000, 1.1000) 71 O 1.998104 1.573737 24.773011 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:38:09 -2.46 +inf -511.360361 3 1 +4.9141 iter: 2 10:39:04 -2.64 -2.33 -513.603902 3 1 +4.0351 iter: 3 10:39:59 -2.99 -1.90 -510.971541 3 1 +5.0087 iter: 4 10:40:54 -3.93 -3.00 -510.958641 3 1 +5.0712 iter: 5 10:41:49 -4.19 -3.14 -510.953224 3 1 +5.1012 iter: 6 10:42:45 -4.21 -3.24 -510.948817 2 1 +5.1164 iter: 7 10:43:40 -4.75 -3.26 -510.948570 2 1 +5.0904 iter: 8 10:44:35 -5.09 -3.40 -510.947062 2 1 +5.0928 iter: 9 10:45:30 -5.30 -3.53 -510.947049 2 1 +5.0948 iter: 10 10:46:31 -5.47 -3.59 -510.947155 2 1 +5.0996 iter: 11 10:47:27 -5.64 -3.61 -510.948310 2 1 +5.0943 iter: 12 10:48:22 -5.91 -3.53 -510.947215 2 1 +5.0968 iter: 13 10:49:17 -5.50 -3.67 -510.947200 3 1 +5.0938 iter: 14 10:50:12 -5.35 -3.76 -510.947084 2 1 +5.0931 iter: 15 10:51:07 -5.42 -3.86 -510.947139 2 1 +5.0873 iter: 16 10:52:02 -6.14 -3.97 -510.946730 2 1 +5.0901 iter: 17 10:52:57 -6.12 -3.93 -510.946923 2 1 +5.0856 iter: 18 10:53:52 -6.30 -4.12 -510.946953 2 1 +5.0841 Converged after 18 iterations. Dipole moment: (-56.879183, -44.957646, -0.140496) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.088727) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010334) 1 O ( 0.000000, 0.000000, 0.030450) 2 O ( 0.000000, 0.000000, -0.022717) 3 O ( 0.000000, 0.000000, -0.022711) 4 O ( 0.000000, 0.000000, -0.028589) 5 O ( 0.000000, 0.000000, 0.006236) 6 O ( 0.000000, 0.000000, 0.000470) 7 O ( 0.000000, 0.000000, 0.000475) 8 O ( 0.000000, 0.000000, -0.011184) 9 O ( 0.000000, 0.000000, -0.006389) 10 O ( 0.000000, 0.000000, -0.001267) 11 O ( 0.000000, 0.000000, -0.001275) 12 O ( 0.000000, 0.000000, 0.203431) 13 O ( 0.000000, 0.000000, 0.068668) 14 O ( 0.000000, 0.000000, -0.009748) 15 O ( 0.000000, 0.000000, 0.026818) 16 O ( 0.000000, 0.000000, -0.022127) 17 O ( 0.000000, 0.000000, -0.022129) 18 O ( 0.000000, 0.000000, -0.010275) 19 O ( 0.000000, 0.000000, -0.000532) 20 O ( 0.000000, 0.000000, -0.001218) 21 O ( 0.000000, 0.000000, -0.001219) 22 O ( 0.000000, 0.000000, 0.015925) 23 O ( 0.000000, 0.000000, 0.071783) 24 O ( 0.000000, 0.000000, -0.000272) 25 O ( 0.000000, 0.000000, -0.000280) 26 O ( 0.000000, 0.000000, 0.225821) 27 O ( 0.000000, 0.000000, 0.011858) 28 O ( 0.000000, 0.000000, 0.011488) 29 O ( 0.000000, 0.000000, -0.017788) 30 O ( 0.000000, 0.000000, 0.027699) 31 O ( 0.000000, 0.000000, -0.024543) 32 O ( 0.000000, 0.000000, -0.024543) 33 O ( 0.000000, 0.000000, -0.010658) 34 O ( 0.000000, 0.000000, 0.001705) 35 O ( 0.000000, 0.000000, -0.000784) 36 O ( 0.000000, 0.000000, -0.000777) 37 O ( 0.000000, 0.000000, 0.006879) 38 O ( 0.000000, 0.000000, 0.062875) 39 O ( 0.000000, 0.000000, 0.003217) 40 O ( 0.000000, 0.000000, 0.003189) 41 O ( 0.000000, 0.000000, 0.026878) 42 O ( 0.000000, 0.000000, 0.026697) 43 O ( 0.000000, 0.000000, 0.165319) 44 O ( 0.000000, 0.000000, 0.159685) 45 O ( 0.000000, 0.000000, 0.160753) 46 Ru ( 0.000000, 0.000000, -0.339229) 47 Ru ( 0.000000, 0.000000, 0.663280) 48 Ru ( 0.000000, 0.000000, -0.100147) 49 Ru ( 0.000000, 0.000000, 0.076365) 50 Ru ( 0.000000, 0.000000, -0.084199) 51 Ru ( 0.000000, 0.000000, -0.032790) 52 Ru ( 0.000000, 0.000000, -0.057158) 53 Ru ( 0.000000, 0.000000, 1.337464) 54 Ru ( 0.000000, 0.000000, -0.287060) 55 Ru ( 0.000000, 0.000000, 0.627197) 56 Ru ( 0.000000, 0.000000, -0.085566) 57 Ru ( 0.000000, 0.000000, -0.005314) 58 Ru ( 0.000000, 0.000000, -0.029424) 59 Ru ( 0.000000, 0.000000, -0.089799) 60 Ru ( 0.000000, 0.000000, -0.435799) 61 Ru ( 0.000000, 0.000000, -0.330819) 62 Ru ( 0.000000, 0.000000, 0.677619) 63 Ru ( 0.000000, 0.000000, -0.083456) 64 Ru ( 0.000000, 0.000000, 0.007276) 65 Ru ( 0.000000, 0.000000, 0.153907) 66 Ru ( 0.000000, 0.000000, -0.108229) 67 Ru ( 0.000000, 0.000000, -0.302737) 68 O ( 0.000000, 0.000000, -0.056469) 69 Ni ( 0.000000, 0.000000, 1.164073) 70 Ni ( 0.000000, 0.000000, 1.188419) 71 O ( 0.000000, 0.000000, 0.068978) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +386.787744 Potential: -539.949584 External: +0.000000 XC: -380.448498 Entropy (-ST): -0.333493 Local: +22.830131 -------------------------- Free energy: -511.113700 Extrapolated: -510.946953 Dipole-layer corrected work functions: 5.630757, 6.057011 eV Spin contamination: 3.120487 electrons Fermi level: -5.84388 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.07465 0.33007 -5.78881 0.08315 0 335 -6.00484 0.32051 -5.72538 0.02849 0 336 -5.96083 0.30402 -5.69405 0.01586 0 337 -5.91514 0.26871 -5.67432 0.01086 1 334 -6.05466 0.32848 -5.79327 0.08885 1 335 -5.96753 0.30741 -5.72835 0.03008 1 336 -5.93100 0.28366 -5.68721 0.01392 1 337 -5.86977 0.20888 -5.60061 0.00255 No gap Forces in eV/Ang: 0 O -0.00005 -0.01588 -0.29159 1 O 0.00001 -0.00056 0.43432 2 O -0.47055 -0.01295 -0.67435 3 O 0.47059 -0.01297 -0.67435 4 O 0.00024 -0.00892 -0.04281 5 O -0.00073 0.09426 0.29606 6 O 0.01072 0.01197 -0.07749 7 O -0.01061 0.01214 -0.07748 8 O 0.00144 0.01758 0.02857 9 O -0.00100 -0.02504 0.01020 10 O -0.01351 0.00161 -0.07086 11 O 0.01059 -0.00028 -0.07205 12 O 0.00189 0.13413 -0.16200 13 O 0.07706 -0.00722 -0.03106 14 O 0.00001 0.00770 -0.31459 15 O -0.00004 0.02930 0.39635 16 O -0.47507 -0.00378 -0.67656 17 O 0.47498 -0.00379 -0.67655 18 O 0.00009 0.01538 -0.04380 19 O -0.00035 -0.16381 0.30902 20 O -0.07133 0.00366 -0.03461 21 O 0.07142 0.00358 -0.03442 22 O -0.00218 -0.13358 -0.01557 23 O -0.00075 0.00581 0.04203 24 O 0.03162 -0.03401 -0.05193 25 O -0.03421 -0.03330 -0.05393 26 O -0.00361 -0.05138 -0.30134 27 O -0.10354 0.03959 -0.01993 28 O 0.11765 0.05173 -0.03097 29 O 0.00004 0.00126 -0.32771 30 O -0.00003 -0.03077 0.36077 31 O -0.47707 0.01650 -0.67683 32 O 0.47707 0.01651 -0.67685 33 O 0.00052 0.01994 -0.04066 34 O -0.00049 0.04093 0.27725 35 O 0.00918 -0.02148 -0.07195 36 O -0.00911 -0.02144 -0.07177 37 O 0.00299 -0.00718 -0.08468 38 O -0.00220 -0.06326 -0.03971 39 O -0.00044 0.06303 -0.03876 40 O 0.00367 0.06135 -0.04180 41 O -0.02942 -0.02066 -0.04562 42 O 0.02714 -0.02122 -0.04798 43 O 0.00004 -0.00312 1.62767 44 O 0.00000 -0.00153 1.65074 45 O -0.00002 0.00709 1.64081 46 Ru -0.00000 -0.00787 1.61186 47 Ru -0.00008 0.01414 -2.52534 48 Ru 0.00003 0.02881 0.35266 49 Ru 0.00010 0.05063 -0.34531 50 Ru -0.00035 -0.04615 -0.01298 51 Ru 0.00166 0.00214 -0.03102 52 Ru -0.00071 0.02686 0.00669 53 Ru -0.00265 0.04699 0.27447 54 Ru 0.00000 0.01700 1.64842 55 Ru 0.00015 0.01091 -2.47673 56 Ru -0.00002 -0.12588 0.51301 57 Ru -0.00015 0.02872 -0.31767 58 Ru 0.00058 -0.04604 -0.01725 59 Ru 0.00088 0.01517 0.08753 60 Ru -0.00185 -0.12540 0.22271 61 Ru 0.00002 -0.00813 1.63971 62 Ru -0.00003 -0.02276 -2.52934 63 Ru 0.00011 0.07577 0.46603 64 Ru -0.00007 -0.07724 -0.33087 65 Ru -0.00085 -0.01715 0.02953 66 Ru -0.00015 -0.00228 0.08900 67 Ru 0.00379 0.09778 0.10313 68 O -0.00789 -0.00718 0.06100 69 Ni 0.00042 -0.07269 -0.01636 70 Ni 0.00150 -0.01689 -0.00415 71 O -0.07823 -0.00726 -0.03549 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197683 -0.001224 20.160885 ( 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 -0.000109 -0.003268 23.362445 ( 0.0000, 0.0000, 0.0000) 9 O 3.197068 -0.029304 22.814700 ( 0.0000, 0.0000, 0.0000) 10 O 1.243469 1.543292 21.438682 ( 0.0000, 0.0000, 0.0000) 11 O 5.152024 1.543393 21.439413 ( 0.0000, 0.0000, 0.0000) 12 O -0.000910 0.037341 25.845074 ( 0.0000, 0.0000, 0.0000) 13 O 4.397593 1.572192 24.769898 ( 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 3.197715 3.092254 20.184212 ( 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 0.000546 3.118583 23.369829 ( 0.0000, 0.0000, 0.0000) 23 O 3.197535 3.108487 22.625395 ( 0.0000, 0.0000, 0.0000) 24 O 1.237638 4.670587 21.414336 ( 0.0000, 0.0000, 0.0000) 25 O 5.157704 4.670512 21.414633 ( 0.0000, 0.0000, 0.0000) 26 O -0.001906 3.039298 25.896324 ( 0.0000, 0.0000, 0.0000) 27 O 4.504436 4.712086 24.848857 ( 0.0000, 0.0000, 0.0000) 28 O 1.888472 4.710771 24.850197 ( 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 3.197719 6.220473 20.176098 ( 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 -0.000422 6.218976 23.410040 ( 0.0000, 0.0000, 0.0000) 38 O 3.197390 6.224997 22.611916 ( 0.0000, 0.0000, 0.0000) 39 O 1.242679 7.763128 21.422272 ( 0.0000, 0.0000, 0.0000) 40 O 5.152373 7.763323 21.422716 ( 0.0000, 0.0000, 0.0000) 41 O 4.479994 7.745301 24.812130 ( 0.0000, 0.0000, 0.0000) 42 O 1.914134 7.744489 24.811964 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000086 -0.012044 21.403857 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197571 1.504611 21.494430 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197051 0.041862 25.012475 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000300 1.550949 24.780020 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000043 3.112892 21.403840 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197620 4.658081 21.432190 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000961 4.592900 24.633955 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000109 6.218722 21.418035 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197471 7.810151 21.476525 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000586 7.832376 24.594331 ( 0.0000, 0.0000, 0.0000) 68 O 3.194008 -0.056384 26.698863 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196893 6.222609 24.566660 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196924 3.188807 24.610745 ( 0.0000, 0.0000, 1.1000) 71 O 1.996738 1.572968 24.770066 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:55:59 -3.20 +inf -511.063640 3 1 +5.0049 iter: 2 10:56:55 -3.23 -2.59 -511.639974 4 1 +5.0470 iter: 3 10:57:50 -3.54 -2.20 -510.953584 3 1 +5.0930 iter: 4 10:58:46 -4.25 -3.44 -510.953057 2 1 +5.1083 iter: 5 10:59:41 -4.57 -3.51 -510.951979 3 1 +5.1208 iter: 6 11:00:36 -4.90 -3.71 -510.951688 2 1 +5.1221 iter: 7 11:01:31 -5.40 -3.74 -510.952630 2 1 +5.1173 iter: 8 11:02:27 -5.87 -3.73 -510.952119 2 1 +5.1188 iter: 9 11:03:22 -6.24 -3.87 -510.952342 2 1 +5.1154 iter: 10 11:04:17 -6.23 -3.91 -510.952496 2 1 +5.1061 iter: 11 11:05:12 -6.44 -3.97 -510.952681 2 1 +5.0987 iter: 12 11:06:07 -6.37 -3.97 -510.952275 2 1 +5.1039 iter: 13 11:07:03 -5.88 -3.88 -510.952391 2 1 +5.0991 iter: 14 11:07:58 -6.18 -4.17 -510.952365 2 1 +5.0973 Converged after 14 iterations. Dipole moment: (-56.896490, -45.001963, -0.137605) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.101027) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010308) 1 O ( 0.000000, 0.000000, 0.030450) 2 O ( 0.000000, 0.000000, -0.022477) 3 O ( 0.000000, 0.000000, -0.022471) 4 O ( 0.000000, 0.000000, -0.028272) 5 O ( 0.000000, 0.000000, 0.006113) 6 O ( 0.000000, 0.000000, 0.000497) 7 O ( 0.000000, 0.000000, 0.000500) 8 O ( 0.000000, 0.000000, -0.010477) 9 O ( 0.000000, 0.000000, -0.006260) 10 O ( 0.000000, 0.000000, -0.001281) 11 O ( 0.000000, 0.000000, -0.001291) 12 O ( 0.000000, 0.000000, 0.202267) 13 O ( 0.000000, 0.000000, 0.068817) 14 O ( 0.000000, 0.000000, -0.009555) 15 O ( 0.000000, 0.000000, 0.026806) 16 O ( 0.000000, 0.000000, -0.021815) 17 O ( 0.000000, 0.000000, -0.021816) 18 O ( 0.000000, 0.000000, -0.010200) 19 O ( 0.000000, 0.000000, -0.000477) 20 O ( 0.000000, 0.000000, -0.001187) 21 O ( 0.000000, 0.000000, -0.001188) 22 O ( 0.000000, 0.000000, 0.015462) 23 O ( 0.000000, 0.000000, 0.072204) 24 O ( 0.000000, 0.000000, -0.000302) 25 O ( 0.000000, 0.000000, -0.000310) 26 O ( 0.000000, 0.000000, 0.220161) 27 O ( 0.000000, 0.000000, 0.012835) 28 O ( 0.000000, 0.000000, 0.012497) 29 O ( 0.000000, 0.000000, -0.017605) 30 O ( 0.000000, 0.000000, 0.027675) 31 O ( 0.000000, 0.000000, -0.024180) 32 O ( 0.000000, 0.000000, -0.024180) 33 O ( 0.000000, 0.000000, -0.010465) 34 O ( 0.000000, 0.000000, 0.001537) 35 O ( 0.000000, 0.000000, -0.000767) 36 O ( 0.000000, 0.000000, -0.000762) 37 O ( 0.000000, 0.000000, 0.007338) 38 O ( 0.000000, 0.000000, 0.062585) 39 O ( 0.000000, 0.000000, 0.003161) 40 O ( 0.000000, 0.000000, 0.003135) 41 O ( 0.000000, 0.000000, 0.027079) 42 O ( 0.000000, 0.000000, 0.026927) 43 O ( 0.000000, 0.000000, 0.165310) 44 O ( 0.000000, 0.000000, 0.159779) 45 O ( 0.000000, 0.000000, 0.160582) 46 Ru ( 0.000000, 0.000000, -0.335226) 47 Ru ( 0.000000, 0.000000, 0.663183) 48 Ru ( 0.000000, 0.000000, -0.099326) 49 Ru ( 0.000000, 0.000000, 0.075640) 50 Ru ( 0.000000, 0.000000, -0.082605) 51 Ru ( 0.000000, 0.000000, -0.029713) 52 Ru ( 0.000000, 0.000000, -0.055754) 53 Ru ( 0.000000, 0.000000, 1.331219) 54 Ru ( 0.000000, 0.000000, -0.283622) 55 Ru ( 0.000000, 0.000000, 0.625492) 56 Ru ( 0.000000, 0.000000, -0.085219) 57 Ru ( 0.000000, 0.000000, -0.005277) 58 Ru ( 0.000000, 0.000000, -0.029915) 59 Ru ( 0.000000, 0.000000, -0.089184) 60 Ru ( 0.000000, 0.000000, -0.434961) 61 Ru ( 0.000000, 0.000000, -0.324989) 62 Ru ( 0.000000, 0.000000, 0.676056) 63 Ru ( 0.000000, 0.000000, -0.082156) 64 Ru ( 0.000000, 0.000000, 0.004997) 65 Ru ( 0.000000, 0.000000, 0.154019) 66 Ru ( 0.000000, 0.000000, -0.108247) 67 Ru ( 0.000000, 0.000000, -0.299200) 68 O ( 0.000000, 0.000000, -0.055806) 69 Ni ( 0.000000, 0.000000, 1.163393) 70 Ni ( 0.000000, 0.000000, 1.187480) 71 O ( 0.000000, 0.000000, 0.069099) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +387.262475 Potential: -540.295029 External: +0.000000 XC: -380.564014 Entropy (-ST): -0.333836 Local: +22.811120 -------------------------- Free energy: -511.119283 Extrapolated: -510.952365 Dipole-layer corrected work functions: 5.630801, 6.048282 eV Spin contamination: 3.088015 electrons Fermi level: -5.83954 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06834 0.32994 -5.78542 0.08435 0 335 -5.99709 0.31965 -5.72104 0.02849 0 336 -5.95552 0.30350 -5.68956 0.01581 0 337 -5.90887 0.26668 -5.66945 0.01075 1 334 -6.04929 0.32838 -5.78806 0.08772 1 335 -5.96395 0.30777 -5.72405 0.03010 1 336 -5.92738 0.28427 -5.68273 0.01388 1 337 -5.86633 0.21027 -5.59593 0.00253 No gap Forces in eV/Ang: 0 O -0.00007 -0.01568 -0.28721 1 O 0.00002 -0.00005 0.43403 2 O -0.46926 -0.01218 -0.67358 3 O 0.46931 -0.01219 -0.67359 4 O -0.00012 0.00014 -0.02488 5 O -0.00052 0.10221 0.27179 6 O 0.01270 0.01298 -0.08233 7 O -0.01265 0.01303 -0.08248 8 O -0.00005 0.02521 -0.01921 9 O -0.00000 -0.02893 -0.02095 10 O -0.01111 0.00203 -0.07412 11 O 0.00807 0.00085 -0.07639 12 O 0.00159 0.06539 -0.08747 13 O 0.03255 -0.00534 -0.02965 14 O -0.00001 0.00659 -0.31064 15 O 0.00000 0.02964 0.39470 16 O -0.47407 -0.00425 -0.67610 17 O 0.47398 -0.00427 -0.67610 18 O -0.00007 0.01154 -0.03845 19 O -0.00061 -0.17275 0.28655 20 O -0.07087 0.00288 -0.03997 21 O 0.07092 0.00294 -0.03995 22 O -0.00290 -0.13079 -0.06134 23 O 0.00013 0.00741 0.02699 24 O 0.01866 -0.03437 -0.04988 25 O -0.02148 -0.03434 -0.05135 26 O 0.00183 0.05118 -0.19190 27 O -0.07699 0.04473 -0.00056 28 O 0.08797 0.05361 -0.00838 29 O 0.00003 0.00042 -0.32565 30 O -0.00003 -0.03042 0.35948 31 O -0.47566 0.01613 -0.67597 32 O 0.47566 0.01615 -0.67599 33 O 0.00025 0.01877 -0.04510 34 O -0.00049 0.03953 0.26576 35 O 0.01143 -0.02013 -0.08214 36 O -0.01139 -0.02011 -0.08214 37 O 0.00009 0.01249 -0.07043 38 O -0.00050 -0.04189 -0.04528 39 O 0.00690 0.06019 -0.03165 40 O -0.00417 0.05810 -0.03389 41 O -0.01037 -0.01936 -0.04551 42 O 0.00946 -0.01880 -0.04850 43 O 0.00004 -0.00220 1.62460 44 O -0.00000 -0.00259 1.64760 45 O -0.00001 0.00701 1.63870 46 Ru 0.00000 -0.00843 1.61318 47 Ru -0.00010 0.01395 -2.52652 48 Ru -0.00001 0.02708 0.33321 49 Ru 0.00019 0.05013 -0.35840 50 Ru 0.00012 -0.01583 0.02093 51 Ru 0.00141 -0.00932 -0.00048 52 Ru 0.00177 0.03244 0.05969 53 Ru -0.00170 0.04532 0.11139 54 Ru 0.00000 0.01710 1.64917 55 Ru 0.00012 0.01013 -2.47713 56 Ru -0.00003 -0.12411 0.50390 57 Ru -0.00011 0.03075 -0.32863 58 Ru -0.00021 -0.01465 0.02687 59 Ru 0.00043 0.00878 0.03056 60 Ru -0.00152 -0.00555 0.14972 61 Ru 0.00002 -0.00752 1.64176 62 Ru -0.00003 -0.02207 -2.52953 63 Ru 0.00009 0.07375 0.45164 64 Ru -0.00001 -0.07758 -0.34431 65 Ru -0.00108 -0.00719 0.02062 66 Ru -0.00007 -0.00100 0.06083 67 Ru 0.00130 -0.00641 0.11022 68 O -0.00867 -0.00320 0.02708 69 Ni 0.00046 -0.05768 -0.02318 70 Ni 0.00067 -0.00967 -0.00229 71 O -0.03410 -0.00400 -0.03314 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu OO O O O Ni Ru O Ru OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197571 -0.000201 20.156670 ( 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 -0.000060 -0.003057 23.356555 ( 0.0000, 0.0000, 0.0000) 9 O 3.197266 -0.028463 22.809026 ( 0.0000, 0.0000, 0.0000) 10 O 1.242237 1.544841 21.429483 ( 0.0000, 0.0000, 0.0000) 11 O 5.152863 1.544728 21.429615 ( 0.0000, 0.0000, 0.0000) 12 O -0.000353 0.042272 25.830088 ( 0.0000, 0.0000, 0.0000) 13 O 4.400468 1.568542 24.761334 ( 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 3.197494 3.093775 20.180877 ( 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 0.000557 3.115772 23.363502 ( 0.0000, 0.0000, 0.0000) 23 O 3.197727 3.108671 22.623913 ( 0.0000, 0.0000, 0.0000) 24 O 1.238776 4.667277 21.404384 ( 0.0000, 0.0000, 0.0000) 25 O 5.156254 4.667318 21.404327 ( 0.0000, 0.0000, 0.0000) 26 O -0.001718 3.039135 25.867204 ( 0.0000, 0.0000, 0.0000) 27 O 4.497145 4.718894 24.838083 ( 0.0000, 0.0000, 0.0000) 28 O 1.896269 4.718676 24.838262 ( 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 3.197652 6.223358 20.170544 ( 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 -0.000256 6.219267 23.399656 ( 0.0000, 0.0000, 0.0000) 38 O 3.197572 6.221521 22.600644 ( 0.0000, 0.0000, 0.0000) 39 O 1.242108 7.769022 21.413095 ( 0.0000, 0.0000, 0.0000) 40 O 5.153139 7.769213 21.413447 ( 0.0000, 0.0000, 0.0000) 41 O 4.477301 7.746066 24.800253 ( 0.0000, 0.0000, 0.0000) 42 O 1.916344 7.745393 24.799214 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000094 -0.011325 21.402339 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197499 1.506093 21.490900 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196870 0.040963 25.010828 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000433 1.549504 24.774686 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000068 3.112405 21.402793 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197588 4.658169 21.431197 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000869 4.592195 24.639203 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000119 6.218062 21.415748 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197508 7.810841 21.475992 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000673 7.830759 24.593988 ( 0.0000, 0.0000, 0.0000) 68 O 3.193404 -0.059869 26.698239 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197038 6.222665 24.562278 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197053 3.186173 24.609024 ( 0.0000, 0.0000, 1.1000) 71 O 1.993748 1.569472 24.760621 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:10:05 -2.26 +inf -511.077614 3 1 +4.7833 iter: 2 11:11:01 -2.92 -2.58 -511.541933 4 1 +4.9483 iter: 3 11:11:57 -3.42 -2.25 -510.972847 3 1 +4.9220 iter: 4 11:12:52 -3.73 -2.94 -510.958459 2 1 +5.0163 iter: 5 11:13:47 -4.02 -3.04 -510.953335 3 1 +5.0582 iter: 6 11:14:42 -4.55 -3.23 -510.953208 2 1 +5.0820 iter: 7 11:15:37 -4.67 -3.17 -510.954853 2 1 +5.1110 iter: 8 11:16:33 -5.00 -3.24 -510.951024 2 1 +5.0987 iter: 9 11:17:28 -5.17 -3.39 -510.950472 2 1 +5.0922 iter: 10 11:18:23 -5.28 -3.44 -510.949718 3 1 +5.0850 iter: 11 11:19:19 -5.67 -3.45 -510.951297 2 1 +5.0800 iter: 12 11:20:14 -5.28 -3.41 -510.949111 3 1 +5.0804 iter: 13 11:21:09 -4.92 -3.59 -510.949062 3 1 +5.0768 iter: 14 11:22:05 -5.04 -3.75 -510.948828 3 1 +5.0755 iter: 15 11:23:00 -5.41 -3.80 -510.949891 2 1 +5.0709 iter: 16 11:23:55 -5.67 -3.68 -510.948902 2 1 +5.0740 iter: 17 11:24:50 -5.94 -3.90 -510.949047 2 1 +5.0724 iter: 18 11:25:46 -6.05 -3.92 -510.948963 2 1 +5.0729 iter: 19 11:26:41 -6.38 -3.95 -510.949281 2 1 +5.0703 iter: 20 11:27:37 -6.61 -3.91 -510.949006 2 1 +5.0707 iter: 21 11:28:32 -6.72 -3.98 -510.949058 2 1 +5.0693 iter: 22 11:29:27 -6.61 -4.02 -510.949017 2 1 +5.0671 Converged after 22 iterations. Dipole moment: (-56.936645, -45.197056, -0.125521) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.069192) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010481) 1 O ( 0.000000, 0.000000, 0.030322) 2 O ( 0.000000, 0.000000, -0.022759) 3 O ( 0.000000, 0.000000, -0.022754) 4 O ( 0.000000, 0.000000, -0.027886) 5 O ( 0.000000, 0.000000, 0.006158) 6 O ( 0.000000, 0.000000, 0.000497) 7 O ( 0.000000, 0.000000, 0.000492) 8 O ( 0.000000, 0.000000, -0.008516) 9 O ( 0.000000, 0.000000, -0.006242) 10 O ( 0.000000, 0.000000, -0.001450) 11 O ( 0.000000, 0.000000, -0.001462) 12 O ( 0.000000, 0.000000, 0.200639) 13 O ( 0.000000, 0.000000, 0.068654) 14 O ( 0.000000, 0.000000, -0.009352) 15 O ( 0.000000, 0.000000, 0.026668) 16 O ( 0.000000, 0.000000, -0.022059) 17 O ( 0.000000, 0.000000, -0.022061) 18 O ( 0.000000, 0.000000, -0.009967) 19 O ( 0.000000, 0.000000, 0.000175) 20 O ( 0.000000, 0.000000, -0.001212) 21 O ( 0.000000, 0.000000, -0.001214) 22 O ( 0.000000, 0.000000, 0.013712) 23 O ( 0.000000, 0.000000, 0.073185) 24 O ( 0.000000, 0.000000, -0.000516) 25 O ( 0.000000, 0.000000, -0.000527) 26 O ( 0.000000, 0.000000, 0.206046) 27 O ( 0.000000, 0.000000, 0.014972) 28 O ( 0.000000, 0.000000, 0.014769) 29 O ( 0.000000, 0.000000, -0.017872) 30 O ( 0.000000, 0.000000, 0.027567) 31 O ( 0.000000, 0.000000, -0.024398) 32 O ( 0.000000, 0.000000, -0.024398) 33 O ( 0.000000, 0.000000, -0.009731) 34 O ( 0.000000, 0.000000, 0.001266) 35 O ( 0.000000, 0.000000, -0.000780) 36 O ( 0.000000, 0.000000, -0.000779) 37 O ( 0.000000, 0.000000, 0.008878) 38 O ( 0.000000, 0.000000, 0.060985) 39 O ( 0.000000, 0.000000, 0.002711) 40 O ( 0.000000, 0.000000, 0.002687) 41 O ( 0.000000, 0.000000, 0.027597) 42 O ( 0.000000, 0.000000, 0.027488) 43 O ( 0.000000, 0.000000, 0.165545) 44 O ( 0.000000, 0.000000, 0.160527) 45 O ( 0.000000, 0.000000, 0.160856) 46 Ru ( 0.000000, 0.000000, -0.339165) 47 Ru ( 0.000000, 0.000000, 0.664538) 48 Ru ( 0.000000, 0.000000, -0.099335) 49 Ru ( 0.000000, 0.000000, 0.077078) 50 Ru ( 0.000000, 0.000000, -0.087554) 51 Ru ( 0.000000, 0.000000, -0.022272) 52 Ru ( 0.000000, 0.000000, -0.048708) 53 Ru ( 0.000000, 0.000000, 1.291796) 54 Ru ( 0.000000, 0.000000, -0.285922) 55 Ru ( 0.000000, 0.000000, 0.627367) 56 Ru ( 0.000000, 0.000000, -0.086874) 57 Ru ( 0.000000, 0.000000, -0.004896) 58 Ru ( 0.000000, 0.000000, -0.029526) 59 Ru ( 0.000000, 0.000000, -0.087608) 60 Ru ( 0.000000, 0.000000, -0.441428) 61 Ru ( 0.000000, 0.000000, -0.329472) 62 Ru ( 0.000000, 0.000000, 0.677073) 63 Ru ( 0.000000, 0.000000, -0.081525) 64 Ru ( 0.000000, 0.000000, 0.005383) 65 Ru ( 0.000000, 0.000000, 0.149416) 66 Ru ( 0.000000, 0.000000, -0.106691) 67 Ru ( 0.000000, 0.000000, -0.276648) 68 O ( 0.000000, 0.000000, -0.051577) 69 Ni ( 0.000000, 0.000000, 1.158936) 70 Ni ( 0.000000, 0.000000, 1.188884) 71 O ( 0.000000, 0.000000, 0.068946) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +389.663929 Potential: -542.224864 External: +0.000000 XC: -380.981368 Entropy (-ST): -0.334906 Local: +22.760739 -------------------------- Free energy: -511.116470 Extrapolated: -510.949017 Dipole-layer corrected work functions: 5.630707, 6.011528 eV Spin contamination: 3.062021 electrons Fermi level: -5.82112 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04121 0.32930 -5.77112 0.08966 0 335 -5.97013 0.31722 -5.70470 0.02960 0 336 -5.93263 0.30098 -5.67064 0.01566 0 337 -5.88229 0.25756 -5.65120 0.01078 1 334 -6.02639 0.32793 -5.76975 0.08787 1 335 -5.94522 0.30763 -5.70717 0.03096 1 336 -5.91199 0.28676 -5.66406 0.01381 1 337 -5.85033 0.21402 -5.57745 0.00253 No gap Forces in eV/Ang: 0 O -0.00005 -0.01270 -0.28786 1 O 0.00008 0.00059 0.43018 2 O -0.47072 -0.01248 -0.67372 3 O 0.47078 -0.01249 -0.67371 4 O 0.00095 -0.00899 0.09963 5 O -0.00012 0.10933 0.21454 6 O 0.01394 0.01593 -0.08959 7 O -0.01403 0.01582 -0.08991 8 O -0.00266 -0.00157 0.07331 9 O 0.00097 -0.01486 0.01528 10 O 0.05491 -0.03239 0.02327 11 O -0.05065 -0.02982 0.02453 12 O -0.00370 -0.17408 0.22650 13 O -0.08066 0.00954 0.05775 14 O -0.00000 0.00293 -0.31012 15 O 0.00015 0.03083 0.38921 16 O -0.47433 -0.00394 -0.67613 17 O 0.47426 -0.00397 -0.67611 18 O 0.00200 0.00659 0.01961 19 O -0.00072 -0.18249 0.23715 20 O -0.07068 0.00231 -0.04796 21 O 0.07061 0.00252 -0.04820 22 O -0.00636 -0.03926 0.04941 23 O -0.00100 -0.00437 0.01694 24 O -0.04494 0.02218 0.09630 25 O 0.05125 0.02083 0.09858 26 O -0.00060 0.26073 0.37084 27 O 0.07727 -0.06389 0.11909 28 O -0.08343 -0.07028 0.12422 29 O 0.00000 0.00010 -0.32502 30 O 0.00000 -0.02998 0.35951 31 O -0.47536 0.01585 -0.67625 32 O 0.47534 0.01586 -0.67625 33 O 0.00013 -0.03395 0.05738 34 O -0.00036 0.04067 0.23895 35 O 0.01500 -0.01756 -0.09440 36 O -0.01506 -0.01758 -0.09466 37 O -0.00467 -0.00389 0.15928 38 O 0.00012 0.07693 0.12749 39 O 0.00234 -0.04712 0.09934 40 O -0.00638 -0.04836 0.09746 41 O 0.03974 -0.00957 0.09102 42 O -0.03294 -0.01549 0.09819 43 O 0.00004 -0.00200 1.62619 44 O -0.00002 -0.00316 1.64797 45 O -0.00001 0.00595 1.64104 46 Ru -0.00000 -0.00861 1.61273 47 Ru -0.00014 0.01452 -2.52614 48 Ru -0.00015 0.02231 0.30142 49 Ru 0.00028 0.05419 -0.36982 50 Ru 0.00031 0.02532 -0.03094 51 Ru -0.00097 -0.01153 -0.04135 52 Ru 0.00023 -0.03292 0.04008 53 Ru 0.00133 -0.07449 -0.34273 54 Ru -0.00001 0.01667 1.65146 55 Ru 0.00006 0.01055 -2.47809 56 Ru -0.00035 -0.12081 0.47591 57 Ru -0.00001 0.03643 -0.33955 58 Ru -0.00238 0.03926 -0.05730 59 Ru -0.00155 -0.02884 -0.12267 60 Ru 0.00182 0.18784 -0.14153 61 Ru 0.00001 -0.00672 1.64085 62 Ru -0.00001 -0.02333 -2.53024 63 Ru 0.00000 0.07602 0.40739 64 Ru 0.00007 -0.08255 -0.35576 65 Ru -0.00058 0.01832 -0.07260 66 Ru 0.00113 0.02466 -0.06937 67 Ru -0.00241 -0.08385 -0.05839 68 O -0.00453 0.03794 -0.02494 69 Ni 0.00020 0.00930 -0.04516 70 Ni -0.00129 0.03791 -0.00420 71 O 0.08342 0.00956 0.06537 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197652 -0.000930 20.159389 ( 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 -0.000124 -0.003142 23.361200 ( 0.0000, 0.0000, 0.0000) 9 O 3.197158 -0.029158 22.812405 ( 0.0000, 0.0000, 0.0000) 10 O 1.243252 1.543644 21.434642 ( 0.0000, 0.0000, 0.0000) 11 O 5.152108 1.543671 21.435146 ( 0.0000, 0.0000, 0.0000) 12 O -0.000726 0.038841 25.839401 ( 0.0000, 0.0000, 0.0000) 13 O 4.398524 1.570727 24.767109 ( 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 3.197655 3.092933 20.182581 ( 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 0.000414 3.116015 23.367773 ( 0.0000, 0.0000, 0.0000) 23 O 3.197589 3.108630 22.624561 ( 0.0000, 0.0000, 0.0000) 24 O 1.238022 4.669346 21.411240 ( 0.0000, 0.0000, 0.0000) 25 O 5.157216 4.669304 21.411399 ( 0.0000, 0.0000, 0.0000) 26 O -0.001829 3.041409 25.885392 ( 0.0000, 0.0000, 0.0000) 27 O 4.501387 4.714499 24.845300 ( 0.0000, 0.0000, 0.0000) 28 O 1.891779 4.713613 24.846154 ( 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 3.197699 6.221621 20.173932 ( 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 -0.000401 6.219351 23.406237 ( 0.0000, 0.0000, 0.0000) 38 O 3.197446 6.223839 22.607454 ( 0.0000, 0.0000, 0.0000) 39 O 1.242528 7.765498 21.419594 ( 0.0000, 0.0000, 0.0000) 40 O 5.152593 7.765665 21.419952 ( 0.0000, 0.0000, 0.0000) 41 O 4.478763 7.744759 24.807826 ( 0.0000, 0.0000, 0.0000) 42 O 1.915236 7.743984 24.807380 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000088 -0.011930 21.404007 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197561 1.505047 21.492930 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197016 0.041089 25.012087 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000364 1.550874 24.777883 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000009 3.112753 21.404072 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197610 4.658200 21.431260 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000913 4.593428 24.635761 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000121 6.218584 21.416843 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197482 7.810537 21.476358 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000575 7.831214 24.595279 ( 0.0000, 0.0000, 0.0000) 68 O 3.193625 -0.057327 26.698733 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196944 6.221636 24.564124 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196972 3.187786 24.609094 ( 0.0000, 0.0000, 1.1000) 71 O 1.995768 1.571554 24.766956 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:31:34 -2.62 +inf -511.336059 3 1 +4.9591 iter: 2 11:32:30 -2.73 -2.35 -513.358867 3 1 +3.9630 iter: 3 11:33:25 -3.05 -1.92 -510.977573 3 1 +5.0153 iter: 4 11:34:20 -4.02 -3.03 -510.965763 3 1 +5.0693 iter: 5 11:35:15 -4.25 -3.18 -510.961314 3 1 +5.0962 iter: 6 11:36:10 -4.31 -3.27 -510.956702 2 1 +5.1031 iter: 7 11:37:06 -4.81 -3.32 -510.957225 2 1 +5.0803 iter: 8 11:38:01 -5.17 -3.42 -510.955508 2 1 +5.0800 iter: 9 11:38:56 -5.37 -3.56 -510.955441 2 1 +5.0804 iter: 10 11:39:52 -5.62 -3.63 -510.955442 2 1 +5.0833 iter: 11 11:40:47 -5.77 -3.65 -510.956222 2 1 +5.0822 iter: 12 11:41:42 -6.11 -3.62 -510.955596 2 1 +5.0831 iter: 13 11:42:37 -5.65 -3.71 -510.955649 3 1 +5.0819 iter: 14 11:43:33 -5.45 -3.80 -510.955531 2 1 +5.0819 iter: 15 11:44:28 -5.55 -3.87 -510.956916 2 1 +5.0720 iter: 16 11:45:23 -5.79 -3.67 -510.955395 2 1 +5.0777 iter: 17 11:46:19 -6.14 -4.03 -510.955399 2 1 +5.0743 Converged after 17 iterations. Dipole moment: (-56.900676, -45.034665, -0.131288) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.078231) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010337) 1 O ( 0.000000, 0.000000, 0.030362) 2 O ( 0.000000, 0.000000, -0.022685) 3 O ( 0.000000, 0.000000, -0.022680) 4 O ( 0.000000, 0.000000, -0.028205) 5 O ( 0.000000, 0.000000, 0.006171) 6 O ( 0.000000, 0.000000, 0.000462) 7 O ( 0.000000, 0.000000, 0.000462) 8 O ( 0.000000, 0.000000, -0.009716) 9 O ( 0.000000, 0.000000, -0.006207) 10 O ( 0.000000, 0.000000, -0.001351) 11 O ( 0.000000, 0.000000, -0.001360) 12 O ( 0.000000, 0.000000, 0.201953) 13 O ( 0.000000, 0.000000, 0.068793) 14 O ( 0.000000, 0.000000, -0.009510) 15 O ( 0.000000, 0.000000, 0.026722) 16 O ( 0.000000, 0.000000, -0.022049) 17 O ( 0.000000, 0.000000, -0.022051) 18 O ( 0.000000, 0.000000, -0.010143) 19 O ( 0.000000, 0.000000, -0.000169) 20 O ( 0.000000, 0.000000, -0.001227) 21 O ( 0.000000, 0.000000, -0.001229) 22 O ( 0.000000, 0.000000, 0.014908) 23 O ( 0.000000, 0.000000, 0.072564) 24 O ( 0.000000, 0.000000, -0.000419) 25 O ( 0.000000, 0.000000, -0.000429) 26 O ( 0.000000, 0.000000, 0.215305) 27 O ( 0.000000, 0.000000, 0.013381) 28 O ( 0.000000, 0.000000, 0.013118) 29 O ( 0.000000, 0.000000, -0.017719) 30 O ( 0.000000, 0.000000, 0.027623) 31 O ( 0.000000, 0.000000, -0.024430) 32 O ( 0.000000, 0.000000, -0.024431) 33 O ( 0.000000, 0.000000, -0.010193) 34 O ( 0.000000, 0.000000, 0.001468) 35 O ( 0.000000, 0.000000, -0.000795) 36 O ( 0.000000, 0.000000, -0.000791) 37 O ( 0.000000, 0.000000, 0.008063) 38 O ( 0.000000, 0.000000, 0.062035) 39 O ( 0.000000, 0.000000, 0.002914) 40 O ( 0.000000, 0.000000, 0.002888) 41 O ( 0.000000, 0.000000, 0.027481) 42 O ( 0.000000, 0.000000, 0.027337) 43 O ( 0.000000, 0.000000, 0.165444) 44 O ( 0.000000, 0.000000, 0.160159) 45 O ( 0.000000, 0.000000, 0.160886) 46 Ru ( 0.000000, 0.000000, -0.338620) 47 Ru ( 0.000000, 0.000000, 0.664258) 48 Ru ( 0.000000, 0.000000, -0.100108) 49 Ru ( 0.000000, 0.000000, 0.076719) 50 Ru ( 0.000000, 0.000000, -0.086085) 51 Ru ( 0.000000, 0.000000, -0.027340) 52 Ru ( 0.000000, 0.000000, -0.053537) 53 Ru ( 0.000000, 0.000000, 1.310626) 54 Ru ( 0.000000, 0.000000, -0.285913) 55 Ru ( 0.000000, 0.000000, 0.628033) 56 Ru ( 0.000000, 0.000000, -0.086444) 57 Ru ( 0.000000, 0.000000, -0.004911) 58 Ru ( 0.000000, 0.000000, -0.028984) 59 Ru ( 0.000000, 0.000000, -0.088674) 60 Ru ( 0.000000, 0.000000, -0.441033) 61 Ru ( 0.000000, 0.000000, -0.330225) 62 Ru ( 0.000000, 0.000000, 0.678069) 63 Ru ( 0.000000, 0.000000, -0.082792) 64 Ru ( 0.000000, 0.000000, 0.007088) 65 Ru ( 0.000000, 0.000000, 0.150320) 66 Ru ( 0.000000, 0.000000, -0.106172) 67 Ru ( 0.000000, 0.000000, -0.287153) 68 O ( 0.000000, 0.000000, -0.054455) 69 Ni ( 0.000000, 0.000000, 1.160473) 70 Ni ( 0.000000, 0.000000, 1.189298) 71 O ( 0.000000, 0.000000, 0.069102) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +388.171706 Potential: -541.062360 External: +0.000000 XC: -380.700147 Entropy (-ST): -0.334100 Local: +22.802452 -------------------------- Free energy: -511.122449 Extrapolated: -510.955399 Dipole-layer corrected work functions: 5.629551, 6.027868 eV Spin contamination: 3.088911 electrons Fermi level: -5.82871 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05394 0.32969 -5.77601 0.08615 0 335 -5.98370 0.31896 -5.71129 0.02907 0 336 -5.94301 0.30257 -5.67875 0.01582 0 337 -5.89463 0.26297 -5.65908 0.01084 1 334 -6.03660 0.32820 -5.77761 0.08821 1 335 -5.95269 0.30757 -5.71379 0.03042 1 336 -5.91782 0.28532 -5.67200 0.01391 1 337 -5.85596 0.21100 -5.58509 0.00253 No gap Forces in eV/Ang: 0 O -0.00004 -0.01412 -0.28817 1 O 0.00004 0.00072 0.42935 2 O -0.47106 -0.01276 -0.67274 3 O 0.47112 -0.01278 -0.67274 4 O 0.00042 -0.00747 0.01597 5 O -0.00052 0.09726 0.26771 6 O 0.01278 0.01343 -0.07904 7 O -0.01275 0.01352 -0.07920 8 O 0.00035 0.01729 0.02854 9 O 0.00030 -0.02568 0.00624 10 O 0.00848 -0.01003 -0.04149 11 O -0.00890 -0.01058 -0.04360 12 O -0.00107 -0.01570 0.00296 13 O 0.00995 0.00088 -0.00080 14 O 0.00001 0.00458 -0.31099 15 O 0.00004 0.02956 0.38969 16 O -0.47489 -0.00381 -0.67498 17 O 0.47481 -0.00383 -0.67497 18 O 0.00082 0.00822 -0.01604 19 O -0.00041 -0.17056 0.28320 20 O -0.07012 0.00322 -0.03644 21 O 0.07014 0.00322 -0.03643 22 O -0.00283 -0.08998 0.00756 23 O -0.00092 0.00559 0.03581 24 O -0.00623 -0.01594 -0.00207 25 O 0.00634 -0.01625 -0.00246 26 O 0.00271 0.08633 -0.03866 27 O -0.02604 0.00080 0.01836 28 O 0.02655 0.00106 0.01671 29 O 0.00002 0.00117 -0.32583 30 O -0.00002 -0.03052 0.35670 31 O -0.47647 0.01614 -0.67511 32 O 0.47646 0.01615 -0.67512 33 O 0.00025 0.00212 -0.01284 34 O -0.00049 0.04014 0.26161 35 O 0.01220 -0.01999 -0.07723 36 O -0.01218 -0.01995 -0.07720 37 O -0.00033 0.00616 0.01043 38 O -0.00104 -0.00768 0.04861 39 O 0.00642 0.01992 0.00418 40 O -0.00588 0.01860 0.00175 41 O -0.00206 0.00390 -0.00976 42 O 0.00278 0.00201 -0.01104 43 O 0.00004 -0.00233 1.62966 44 O -0.00000 -0.00252 1.65203 45 O -0.00001 0.00646 1.64340 46 Ru -0.00000 -0.00801 1.61380 47 Ru -0.00011 0.01454 -2.52521 48 Ru -0.00008 0.02490 0.34428 49 Ru 0.00014 0.05313 -0.34976 50 Ru -0.00003 -0.01296 -0.02429 51 Ru 0.00090 -0.00653 -0.03050 52 Ru -0.00099 -0.02842 0.00927 53 Ru 0.00020 0.00048 -0.01466 54 Ru -0.00000 0.01667 1.65137 55 Ru 0.00011 0.01079 -2.47727 56 Ru -0.00026 -0.12299 0.50697 57 Ru -0.00008 0.03047 -0.32112 58 Ru 0.00020 -0.02100 -0.03655 59 Ru 0.00029 0.00111 0.01381 60 Ru -0.00088 -0.03696 0.04502 61 Ru 0.00001 -0.00745 1.64151 62 Ru -0.00002 -0.02325 -2.52978 63 Ru 0.00007 0.07776 0.45820 64 Ru -0.00000 -0.07775 -0.33484 65 Ru -0.00032 0.00189 -0.00260 66 Ru -0.00012 0.01443 0.02029 67 Ru 0.00284 0.04119 -0.00879 68 O -0.00794 0.00309 0.00299 69 Ni -0.00036 -0.03925 -0.04830 70 Ni 0.00096 0.02395 -0.02665 71 O -0.01232 0.00155 -0.00172 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197656 -0.000987 20.159386 ( 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 -0.000134 -0.003141 23.361542 ( 0.0000, 0.0000, 0.0000) 9 O 3.197186 -0.029380 22.812229 ( 0.0000, 0.0000, 0.0000) 10 O 1.243437 1.543500 21.433668 ( 0.0000, 0.0000, 0.0000) 11 O 5.151913 1.543513 21.434118 ( 0.0000, 0.0000, 0.0000) 12 O -0.000728 0.038473 25.838696 ( 0.0000, 0.0000, 0.0000) 13 O 4.398657 1.570590 24.766970 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197663 3.093104 20.182119 ( 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 0.000326 3.114665 23.367660 ( 0.0000, 0.0000, 0.0000) 23 O 3.197578 3.108780 22.624660 ( 0.0000, 0.0000, 0.0000) 24 O 1.237937 4.669138 21.411179 ( 0.0000, 0.0000, 0.0000) 25 O 5.157297 4.669097 21.411318 ( 0.0000, 0.0000, 0.0000) 26 O -0.001779 3.043259 25.883638 ( 0.0000, 0.0000, 0.0000) 27 O 4.500841 4.714939 24.845456 ( 0.0000, 0.0000, 0.0000) 28 O 1.892337 4.714091 24.846242 ( 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 3.197700 6.221825 20.173554 ( 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 -0.000421 6.219536 23.406391 ( 0.0000, 0.0000, 0.0000) 38 O 3.197439 6.223760 22.607294 ( 0.0000, 0.0000, 0.0000) 39 O 1.242599 7.765881 21.419614 ( 0.0000, 0.0000, 0.0000) 40 O 5.152530 7.766029 21.419921 ( 0.0000, 0.0000, 0.0000) 41 O 4.478496 7.744301 24.807507 ( 0.0000, 0.0000, 0.0000) 42 O 1.915506 7.743515 24.807033 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000090 -0.012059 21.403811 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197573 1.505085 21.492317 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197008 0.040226 25.011917 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000363 1.551015 24.777533 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000016 3.112457 21.403619 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197615 4.658310 21.431068 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000905 4.592849 24.635144 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000122 6.218694 21.416507 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197481 7.810773 21.476367 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000524 7.831809 24.594705 ( 0.0000, 0.0000, 0.0000) 68 O 3.193455 -0.057316 26.698659 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196944 6.220771 24.562750 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.196990 3.188035 24.608040 ( 0.0000, 0.0000, 1.1000) 71 O 1.995637 1.571418 24.766818 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:48:26 -3.89 +inf -511.046006 3 1 +5.0028 iter: 2 11:49:22 -3.51 -2.69 -511.398516 3 1 +4.6009 iter: 3 11:50:17 -3.67 -2.29 -510.958395 3 1 +5.0187 iter: 4 11:51:13 -4.68 -3.50 -510.956395 2 1 +5.0370 iter: 5 11:52:08 -4.96 -3.70 -510.955833 3 1 +5.0440 iter: 6 11:53:04 -5.12 -3.94 -510.955833 2 1 +5.0526 iter: 7 11:53:59 -5.38 -4.05 -510.956689 2 1 +5.0560 iter: 8 11:54:55 -6.17 -3.90 -510.955798 2 1 +5.0564 iter: 9 11:55:50 -6.21 -4.08 -510.955966 2 1 +5.0551 Converged after 9 iterations. Dipole moment: (-56.898983, -44.929454, -0.132511) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.056454) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010334) 1 O ( 0.000000, 0.000000, 0.030255) 2 O ( 0.000000, 0.000000, -0.022966) 3 O ( 0.000000, 0.000000, -0.022961) 4 O ( 0.000000, 0.000000, -0.028023) 5 O ( 0.000000, 0.000000, 0.006192) 6 O ( 0.000000, 0.000000, 0.000457) 7 O ( 0.000000, 0.000000, 0.000457) 8 O ( 0.000000, 0.000000, -0.009545) 9 O ( 0.000000, 0.000000, -0.006122) 10 O ( 0.000000, 0.000000, -0.001386) 11 O ( 0.000000, 0.000000, -0.001393) 12 O ( 0.000000, 0.000000, 0.201115) 13 O ( 0.000000, 0.000000, 0.068909) 14 O ( 0.000000, 0.000000, -0.009579) 15 O ( 0.000000, 0.000000, 0.026665) 16 O ( 0.000000, 0.000000, -0.022337) 17 O ( 0.000000, 0.000000, -0.022338) 18 O ( 0.000000, 0.000000, -0.010118) 19 O ( 0.000000, 0.000000, -0.000159) 20 O ( 0.000000, 0.000000, -0.001219) 21 O ( 0.000000, 0.000000, -0.001220) 22 O ( 0.000000, 0.000000, 0.015177) 23 O ( 0.000000, 0.000000, 0.072463) 24 O ( 0.000000, 0.000000, -0.000486) 25 O ( 0.000000, 0.000000, -0.000496) 26 O ( 0.000000, 0.000000, 0.214491) 27 O ( 0.000000, 0.000000, 0.012877) 28 O ( 0.000000, 0.000000, 0.012607) 29 O ( 0.000000, 0.000000, -0.017754) 30 O ( 0.000000, 0.000000, 0.027568) 31 O ( 0.000000, 0.000000, -0.024728) 32 O ( 0.000000, 0.000000, -0.024728) 33 O ( 0.000000, 0.000000, -0.010122) 34 O ( 0.000000, 0.000000, 0.001514) 35 O ( 0.000000, 0.000000, -0.000797) 36 O ( 0.000000, 0.000000, -0.000793) 37 O ( 0.000000, 0.000000, 0.008058) 38 O ( 0.000000, 0.000000, 0.061841) 39 O ( 0.000000, 0.000000, 0.002854) 40 O ( 0.000000, 0.000000, 0.002829) 41 O ( 0.000000, 0.000000, 0.027358) 42 O ( 0.000000, 0.000000, 0.027202) 43 O ( 0.000000, 0.000000, 0.165710) 44 O ( 0.000000, 0.000000, 0.160340) 45 O ( 0.000000, 0.000000, 0.161091) 46 Ru ( 0.000000, 0.000000, -0.342312) 47 Ru ( 0.000000, 0.000000, 0.663777) 48 Ru ( 0.000000, 0.000000, -0.100008) 49 Ru ( 0.000000, 0.000000, 0.076441) 50 Ru ( 0.000000, 0.000000, -0.085892) 51 Ru ( 0.000000, 0.000000, -0.025459) 52 Ru ( 0.000000, 0.000000, -0.053630) 53 Ru ( 0.000000, 0.000000, 1.309956) 54 Ru ( 0.000000, 0.000000, -0.289732) 55 Ru ( 0.000000, 0.000000, 0.627292) 56 Ru ( 0.000000, 0.000000, -0.086081) 57 Ru ( 0.000000, 0.000000, -0.004319) 58 Ru ( 0.000000, 0.000000, -0.030119) 59 Ru ( 0.000000, 0.000000, -0.088601) 60 Ru ( 0.000000, 0.000000, -0.441796) 61 Ru ( 0.000000, 0.000000, -0.333965) 62 Ru ( 0.000000, 0.000000, 0.676882) 63 Ru ( 0.000000, 0.000000, -0.082237) 64 Ru ( 0.000000, 0.000000, 0.007379) 65 Ru ( 0.000000, 0.000000, 0.148714) 66 Ru ( 0.000000, 0.000000, -0.106230) 67 Ru ( 0.000000, 0.000000, -0.286457) 68 O ( 0.000000, 0.000000, -0.054644) 69 Ni ( 0.000000, 0.000000, 1.158363) 70 Ni ( 0.000000, 0.000000, 1.188926) 71 O ( 0.000000, 0.000000, 0.069227) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +388.084355 Potential: -540.964020 External: +0.000000 XC: -380.708321 Entropy (-ST): -0.333982 Local: +22.799011 -------------------------- Free energy: -511.122957 Extrapolated: -510.955966 Dipole-layer corrected work functions: 5.631904, 6.033931 eV Spin contamination: 3.101113 electrons Fermi level: -5.83292 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05803 0.32968 -5.78019 0.08611 0 335 -5.98796 0.31898 -5.71598 0.02932 0 336 -5.94680 0.30234 -5.68260 0.01571 0 337 -5.89865 0.26276 -5.66370 0.01093 1 334 -6.04070 0.32819 -5.78274 0.08942 1 335 -5.95689 0.30756 -5.71854 0.03072 1 336 -5.92162 0.28499 -5.67590 0.01382 1 337 -5.85991 0.21060 -5.58924 0.00253 No gap Forces in eV/Ang: 0 O -0.00003 -0.01472 -0.29058 1 O 0.00003 0.00034 0.43347 2 O -0.47004 -0.01274 -0.67584 3 O 0.47009 -0.01275 -0.67584 4 O 0.00020 -0.00419 0.02570 5 O -0.00028 0.09876 0.26037 6 O 0.01306 0.01377 -0.08734 7 O -0.01304 0.01380 -0.08749 8 O -0.00090 0.01872 0.02819 9 O 0.00116 -0.03851 -0.01513 10 O 0.01588 -0.00952 -0.05837 11 O -0.01722 -0.01026 -0.06097 12 O -0.00124 -0.04644 0.01546 13 O 0.00868 -0.00181 -0.00671 14 O -0.00000 0.00498 -0.31314 15 O 0.00004 0.03009 0.39178 16 O -0.47427 -0.00387 -0.67800 17 O 0.47418 -0.00388 -0.67799 18 O 0.00082 0.00910 -0.02551 19 O -0.00045 -0.17110 0.27920 20 O -0.07075 0.00282 -0.04592 21 O 0.07077 0.00289 -0.04594 22 O -0.00483 -0.13497 -0.01624 23 O -0.00027 0.00823 0.04638 24 O -0.00980 -0.01774 -0.00382 25 O 0.00980 -0.01805 -0.00392 26 O 0.00497 0.15918 -0.04761 27 O -0.04016 0.02891 0.02601 28 O 0.04048 0.03015 0.02405 29 O 0.00003 0.00094 -0.32958 30 O -0.00003 -0.03023 0.35863 31 O -0.47579 0.01609 -0.67809 32 O 0.47578 0.01610 -0.67810 33 O 0.00012 -0.00158 -0.02818 34 O -0.00034 0.03971 0.26119 35 O 0.01217 -0.01908 -0.08940 36 O -0.01216 -0.01905 -0.08945 37 O -0.00208 0.01134 0.01097 38 O -0.00027 -0.00574 0.05594 39 O 0.00714 0.02935 0.00607 40 O -0.00628 0.02728 0.00327 41 O 0.00572 0.00660 -0.00492 42 O -0.00526 0.00445 -0.00682 43 O 0.00004 -0.00254 1.62157 44 O -0.00000 -0.00269 1.64349 45 O -0.00001 0.00677 1.63560 46 Ru -0.00000 -0.00882 1.60657 47 Ru -0.00011 0.01525 -2.52576 48 Ru -0.00005 0.02457 0.32063 49 Ru 0.00010 0.05132 -0.36140 50 Ru 0.00006 0.00265 -0.01593 51 Ru 0.00039 -0.01223 -0.01975 52 Ru 0.00060 0.01076 0.03887 53 Ru -0.00065 -0.01099 -0.04392 54 Ru -0.00000 0.01727 1.64391 55 Ru 0.00010 0.01076 -2.47744 56 Ru -0.00011 -0.12238 0.49004 57 Ru -0.00011 0.03011 -0.33384 58 Ru -0.00141 -0.00558 -0.02219 59 Ru -0.00003 -0.00730 -0.00935 60 Ru -0.00104 0.04665 0.08257 61 Ru 0.00002 -0.00703 1.63421 62 Ru -0.00002 -0.02391 -2.52950 63 Ru 0.00010 0.07536 0.43527 64 Ru -0.00002 -0.07659 -0.35064 65 Ru -0.00087 -0.00225 -0.00057 66 Ru 0.00039 0.01084 0.01474 67 Ru -0.00078 -0.02792 0.04273 68 O -0.01201 0.00767 -0.00205 69 Ni 0.00035 -0.02710 -0.01973 70 Ni 0.00051 0.01329 -0.00392 71 O -0.01088 -0.00059 -0.00785 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197733 -0.001921 20.159483 ( 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 -0.000253 -0.003235 23.366319 ( 0.0000, 0.0000, 0.0000) 9 O 3.197615 -0.033061 22.810271 ( 0.0000, 0.0000, 0.0000) 10 O 1.246414 1.541085 21.418180 ( 0.0000, 0.0000, 0.0000) 11 O 5.148778 1.540869 21.417739 ( 0.0000, 0.0000, 0.0000) 12 O -0.000748 0.032990 25.827812 ( 0.0000, 0.0000, 0.0000) 13 O 4.400693 1.568785 24.764799 ( 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 3.197800 3.095886 20.174946 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001026 3.093742 23.365520 ( 0.0000, 0.0000, 0.0000) 23 O 3.197383 3.111323 22.626837 ( 0.0000, 0.0000, 0.0000) 24 O 1.236518 4.665652 21.410020 ( 0.0000, 0.0000, 0.0000) 25 O 5.158640 4.665618 21.409832 ( 0.0000, 0.0000, 0.0000) 26 O -0.000992 3.072134 25.855968 ( 0.0000, 0.0000, 0.0000) 27 O 4.492698 4.721765 24.849343 ( 0.0000, 0.0000, 0.0000) 28 O 1.900658 4.721541 24.849046 ( 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 3.197712 6.225219 20.167844 ( 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 -0.000710 6.222371 23.409539 ( 0.0000, 0.0000, 0.0000) 38 O 3.197301 6.222460 22.605093 ( 0.0000, 0.0000, 0.0000) 39 O 1.243805 7.771905 21.419784 ( 0.0000, 0.0000, 0.0000) 40 O 5.151453 7.771747 21.419282 ( 0.0000, 0.0000, 0.0000) 41 O 4.474537 7.736961 24.802865 ( 0.0000, 0.0000, 0.0000) 42 O 1.919514 7.735992 24.801973 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000133 -0.014483 21.399334 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197799 1.505812 21.482093 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196850 0.025548 25.009168 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000302 1.553359 24.772195 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000154 3.107155 21.394650 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197694 4.660336 21.428545 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000797 4.581390 24.623382 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000132 6.220628 21.410889 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197453 7.814784 21.476838 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000365 7.843647 24.582993 ( 0.0000, 0.0000, 0.0000) 68 O 3.190828 -0.057299 26.697668 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196912 6.206386 24.539389 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197293 3.193035 24.591016 ( 0.0000, 0.0000, 1.1000) 71 O 1.993689 1.569647 24.764789 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 11:57:57 -1.80 +inf -511.555675 4 1 +4.4962 iter: 2 11:58:53 -2.21 -2.24 -516.637336 4 1 +3.8276 iter: 3 11:59:48 -2.66 -1.69 -510.947508 4 1 +4.8559 iter: 4 12:00:44 -3.30 -2.76 -510.948933 3 1 +4.9028 iter: 5 12:01:39 -3.71 -2.84 -510.939147 3 1 +4.9828 iter: 6 12:02:34 -3.84 -2.97 -510.934051 3 1 +5.0291 iter: 7 12:03:29 -4.02 -3.10 -510.945527 3 1 +5.0199 iter: 8 12:04:24 -4.88 -3.00 -510.932143 3 1 +5.0400 iter: 9 12:05:19 -5.01 -3.20 -510.932750 2 1 +5.0483 iter: 10 12:06:15 -4.81 -3.22 -510.932588 2 1 +5.0311 iter: 11 12:07:10 -4.55 -3.25 -510.930161 3 1 +5.0075 iter: 12 12:08:05 -4.81 -3.48 -510.931457 2 1 +4.9903 iter: 13 12:09:00 -4.80 -3.45 -510.929695 2 1 +4.9930 iter: 14 12:09:56 -4.99 -3.48 -510.929566 2 1 +4.9866 iter: 15 12:10:51 -5.27 -3.64 -510.929609 2 1 +4.9806 iter: 16 12:11:46 -5.41 -3.67 -510.930483 2 1 +4.9590 iter: 17 12:12:41 -6.08 -3.75 -510.930117 2 1 +4.9605 iter: 18 12:13:37 -5.88 -3.77 -510.930525 2 1 +4.9522 iter: 19 12:14:32 -5.99 -3.84 -510.930247 2 1 +4.9555 iter: 20 12:15:27 -6.32 -3.88 -510.930567 2 1 +4.9496 iter: 21 12:16:22 -6.55 -3.90 -510.930361 2 1 +4.9511 iter: 22 12:17:17 -6.61 -3.94 -510.930530 2 1 +4.9461 iter: 23 12:18:13 -6.59 -3.97 -510.930401 2 1 +4.9444 iter: 24 12:19:08 -6.53 -4.02 -510.930652 2 1 +4.9387 Converged after 24 iterations. Dipole moment: (-56.882146, -43.090703, -0.135471) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.945160) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.009736) 1 O ( 0.000000, 0.000000, 0.030798) 2 O ( 0.000000, 0.000000, -0.022488) 3 O ( 0.000000, 0.000000, -0.022481) 4 O ( 0.000000, 0.000000, -0.028332) 5 O ( 0.000000, 0.000000, 0.005019) 6 O ( 0.000000, 0.000000, 0.000433) 7 O ( 0.000000, 0.000000, 0.000428) 8 O ( 0.000000, 0.000000, -0.007182) 9 O ( 0.000000, 0.000000, -0.006077) 10 O ( 0.000000, 0.000000, -0.001709) 11 O ( 0.000000, 0.000000, -0.001674) 12 O ( 0.000000, 0.000000, 0.191722) 13 O ( 0.000000, 0.000000, 0.070271) 14 O ( 0.000000, 0.000000, -0.009309) 15 O ( 0.000000, 0.000000, 0.027200) 16 O ( 0.000000, 0.000000, -0.021268) 17 O ( 0.000000, 0.000000, -0.021263) 18 O ( 0.000000, 0.000000, -0.011141) 19 O ( 0.000000, 0.000000, -0.000828) 20 O ( 0.000000, 0.000000, -0.001017) 21 O ( 0.000000, 0.000000, -0.001016) 22 O ( 0.000000, 0.000000, 0.015836) 23 O ( 0.000000, 0.000000, 0.073159) 24 O ( 0.000000, 0.000000, -0.001198) 25 O ( 0.000000, 0.000000, -0.001217) 26 O ( 0.000000, 0.000000, 0.196037) 27 O ( 0.000000, 0.000000, 0.009289) 28 O ( 0.000000, 0.000000, 0.009003) 29 O ( 0.000000, 0.000000, -0.015653) 30 O ( 0.000000, 0.000000, 0.028248) 31 O ( 0.000000, 0.000000, -0.023893) 32 O ( 0.000000, 0.000000, -0.023898) 33 O ( 0.000000, 0.000000, -0.010481) 34 O ( 0.000000, 0.000000, 0.000385) 35 O ( 0.000000, 0.000000, -0.000720) 36 O ( 0.000000, 0.000000, -0.000718) 37 O ( 0.000000, 0.000000, 0.009842) 38 O ( 0.000000, 0.000000, 0.058679) 39 O ( 0.000000, 0.000000, 0.002219) 40 O ( 0.000000, 0.000000, 0.002215) 41 O ( 0.000000, 0.000000, 0.027240) 42 O ( 0.000000, 0.000000, 0.026864) 43 O ( 0.000000, 0.000000, 0.164456) 44 O ( 0.000000, 0.000000, 0.159029) 45 O ( 0.000000, 0.000000, 0.159538) 46 Ru ( 0.000000, 0.000000, -0.333969) 47 Ru ( 0.000000, 0.000000, 0.661504) 48 Ru ( 0.000000, 0.000000, -0.096313) 49 Ru ( 0.000000, 0.000000, 0.065728) 50 Ru ( 0.000000, 0.000000, -0.071065) 51 Ru ( 0.000000, 0.000000, -0.020766) 52 Ru ( 0.000000, 0.000000, -0.057571) 53 Ru ( 0.000000, 0.000000, 1.268873) 54 Ru ( 0.000000, 0.000000, -0.278469) 55 Ru ( 0.000000, 0.000000, 0.622253) 56 Ru ( 0.000000, 0.000000, -0.083178) 57 Ru ( 0.000000, 0.000000, -0.002304) 58 Ru ( 0.000000, 0.000000, -0.030582) 59 Ru ( 0.000000, 0.000000, -0.101595) 60 Ru ( 0.000000, 0.000000, -0.464555) 61 Ru ( 0.000000, 0.000000, -0.312985) 62 Ru ( 0.000000, 0.000000, 0.671455) 63 Ru ( 0.000000, 0.000000, -0.077690) 64 Ru ( 0.000000, 0.000000, 0.006379) 65 Ru ( 0.000000, 0.000000, 0.135048) 66 Ru ( 0.000000, 0.000000, -0.119967) 67 Ru ( 0.000000, 0.000000, -0.262996) 68 O ( 0.000000, 0.000000, -0.056350) 69 Ni ( 0.000000, 0.000000, 1.139735) 70 Ni ( 0.000000, 0.000000, 1.181741) 71 O ( 0.000000, 0.000000, 0.070708) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +390.528784 Potential: -542.908359 External: +0.000000 XC: -381.147715 Entropy (-ST): -0.337317 Local: +22.765297 -------------------------- Free energy: -511.099311 Extrapolated: -510.930652 Dipole-layer corrected work functions: 5.632508, 6.043515 eV Spin contamination: 3.047374 electrons Fermi level: -5.83801 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05647 0.32917 -5.78999 0.09227 0 335 -5.98257 0.31580 -5.72551 0.03178 0 336 -5.94846 0.30035 -5.68598 0.01521 0 337 -5.89490 0.25242 -5.67305 0.01187 1 334 -6.04295 0.32789 -5.79655 0.10126 1 335 -5.96340 0.30823 -5.72656 0.03239 1 336 -5.92345 0.28222 -5.68067 0.01374 1 337 -5.86309 0.20762 -5.58996 0.00232 No gap Forces in eV/Ang: 0 O -0.00000 -0.01306 -0.29153 1 O -0.00003 0.00394 0.42346 2 O -0.47259 -0.01206 -0.67784 3 O 0.47269 -0.01207 -0.67786 4 O -0.00149 0.00709 -0.04165 5 O 0.00042 0.06447 0.18580 6 O 0.01482 0.00882 -0.07972 7 O -0.01474 0.00909 -0.07954 8 O -0.00076 0.21132 -0.30656 9 O 0.00016 0.10580 -0.02893 10 O -0.02787 -0.00988 0.07954 11 O 0.03353 -0.00521 0.08465 12 O 0.00042 0.18251 0.11123 13 O -0.07662 -0.08587 0.03149 14 O -0.00000 -0.00124 -0.31300 15 O -0.00004 0.02848 0.38073 16 O -0.47691 -0.00530 -0.67953 17 O 0.47686 -0.00527 -0.67952 18 O -0.00072 0.00605 0.10791 19 O 0.00127 -0.15417 0.16505 20 O -0.06484 0.00604 -0.04583 21 O 0.06491 0.00578 -0.04559 22 O 0.00516 0.06720 -0.16537 23 O 0.00220 -0.05834 -0.20417 24 O -0.01299 0.02132 -0.00153 25 O 0.01844 0.02054 0.00024 26 O -0.00230 -0.36103 0.25926 27 O 0.14527 -0.12639 -0.04214 28 O -0.14257 -0.12372 -0.03862 29 O 0.00003 0.00271 -0.32975 30 O -0.00002 -0.02888 0.35086 31 O -0.47830 0.01613 -0.67883 32 O 0.47827 0.01607 -0.67882 33 O -0.00092 -0.01865 0.10539 34 O 0.00051 0.04440 0.20246 35 O 0.01643 -0.01296 -0.08763 36 O -0.01635 -0.01292 -0.08748 37 O 0.00091 -0.03608 -0.24195 38 O 0.00122 0.05490 -0.16478 39 O -0.01772 -0.07542 -0.00532 40 O 0.01484 -0.07280 0.00038 41 O 0.10015 0.00970 -0.03198 42 O -0.08928 0.00894 -0.03095 43 O 0.00007 -0.00227 1.62589 44 O -0.00000 -0.00536 1.64649 45 O -0.00001 0.00788 1.64037 46 Ru 0.00004 -0.00869 1.61617 47 Ru -0.00013 0.01707 -2.53080 48 Ru 0.00004 0.00938 0.31091 49 Ru -0.00034 0.05309 -0.38621 50 Ru 0.00111 0.15377 0.06365 51 Ru -0.00567 0.07121 0.13130 52 Ru 0.00866 0.27357 0.05100 53 Ru -0.00156 -0.10219 -0.00043 54 Ru 0.00001 0.01784 1.65187 55 Ru 0.00006 0.01136 -2.48393 56 Ru 0.00012 -0.11390 0.43403 57 Ru -0.00023 0.03665 -0.34624 58 Ru -0.00717 0.03148 0.10659 59 Ru -0.00187 -0.05636 -0.04259 60 Ru -0.00247 0.43888 0.01205 61 Ru 0.00002 -0.00623 1.64547 62 Ru -0.00006 -0.02613 -2.53553 63 Ru 0.00026 0.07602 0.40021 64 Ru -0.00001 -0.07747 -0.35894 65 Ru -0.00003 -0.04512 0.16571 66 Ru 0.00291 -0.10739 -0.00977 67 Ru -0.02130 -0.40919 0.24161 68 O -0.00462 -0.01570 -0.04006 69 Ni 0.00534 0.16797 0.16330 70 Ni -0.00257 -0.09648 0.13812 71 O 0.07199 -0.07745 0.02352 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197671 -0.001166 20.159485 ( 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 -0.000141 -0.002834 23.362018 ( 0.0000, 0.0000, 0.0000) 9 O 3.197259 -0.030140 22.812128 ( 0.0000, 0.0000, 0.0000) 10 O 1.243985 1.542921 21.430495 ( 0.0000, 0.0000, 0.0000) 11 O 5.151351 1.542895 21.430770 ( 0.0000, 0.0000, 0.0000) 12 O -0.000744 0.038115 25.837196 ( 0.0000, 0.0000, 0.0000) 13 O 4.398853 1.570221 24.766563 ( 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 3.197693 3.093675 20.181024 ( 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 0.000075 3.110623 23.367212 ( 0.0000, 0.0000, 0.0000) 23 O 3.197534 3.109246 22.625113 ( 0.0000, 0.0000, 0.0000) 24 O 1.237603 4.668302 21.410769 ( 0.0000, 0.0000, 0.0000) 25 O 5.157628 4.668256 21.410847 ( 0.0000, 0.0000, 0.0000) 26 O -0.001610 3.048003 25.878727 ( 0.0000, 0.0000, 0.0000) 27 O 4.499625 4.715757 24.846474 ( 0.0000, 0.0000, 0.0000) 28 O 1.893590 4.715025 24.847048 ( 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 3.197702 6.222487 20.172683 ( 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 -0.000462 6.220024 23.406259 ( 0.0000, 0.0000, 0.0000) 38 O 3.197404 6.223507 22.606971 ( 0.0000, 0.0000, 0.0000) 39 O 1.242853 7.767026 21.419535 ( 0.0000, 0.0000, 0.0000) 40 O 5.152299 7.767115 21.419684 ( 0.0000, 0.0000, 0.0000) 41 O 4.478014 7.743197 24.806481 ( 0.0000, 0.0000, 0.0000) 42 O 1.916031 7.742351 24.805922 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000096 -0.012372 21.402735 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197608 1.505347 21.490623 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196980 0.037880 25.011663 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000357 1.551238 24.776070 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000034 3.111359 21.401726 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197627 4.658590 21.430745 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000894 4.591442 24.633448 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000126 6.218954 21.415346 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197478 7.811413 21.476665 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000367 7.833322 24.592962 ( 0.0000, 0.0000, 0.0000) 68 O 3.192908 -0.057426 26.698637 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196945 6.218215 24.558376 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197056 3.189151 24.605180 ( 0.0000, 0.0000, 1.1000) 71 O 1.995419 1.571089 24.766401 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:21:15 -1.95 +inf -511.072090 3 1 +4.8754 iter: 2 12:22:10 -2.76 -2.57 -511.276635 3 1 +4.9789 iter: 3 12:23:06 -3.24 -2.40 -510.984645 3 1 +5.0467 iter: 4 12:24:01 -3.90 -2.83 -510.967741 2 1 +5.0720 iter: 5 12:24:56 -4.00 -3.06 -510.960231 2 1 +5.0913 iter: 6 12:25:52 -4.13 -3.18 -510.959445 2 1 +5.0884 iter: 7 12:26:47 -4.53 -3.24 -510.959902 2 1 +5.0980 iter: 8 12:27:42 -4.93 -3.16 -510.958759 2 1 +5.0882 iter: 9 12:28:37 -5.14 -3.30 -510.957244 2 1 +5.0848 iter: 10 12:29:32 -5.13 -3.40 -510.956987 2 1 +5.0781 iter: 11 12:30:27 -5.07 -3.45 -510.956925 2 1 +5.0763 iter: 12 12:31:22 -5.35 -3.36 -510.959543 2 1 +5.0628 iter: 13 12:32:18 -4.98 -3.35 -510.956304 2 1 +5.0705 iter: 14 12:33:13 -4.93 -3.62 -510.956233 2 1 +5.0672 iter: 15 12:34:08 -5.10 -3.71 -510.955994 2 1 +5.0639 iter: 16 12:35:03 -5.38 -3.74 -510.958372 2 1 +5.0507 iter: 17 12:35:58 -5.75 -3.54 -510.956083 2 1 +5.0577 iter: 18 12:36:53 -6.05 -3.88 -510.956158 2 1 +5.0533 iter: 19 12:37:49 -6.15 -3.91 -510.956111 2 1 +5.0531 iter: 20 12:38:44 -6.37 -3.95 -510.956434 2 1 +5.0463 iter: 21 12:39:39 -6.56 -3.92 -510.955881 2 1 +5.0570 iter: 22 12:40:34 -6.36 -3.92 -510.955928 2 1 +5.0602 iter: 23 12:41:29 -6.41 -4.06 -510.956057 2 1 +5.0501 Converged after 23 iterations. Dipole moment: (-56.896972, -44.685181, -0.133025) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.057994) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010198) 1 O ( 0.000000, 0.000000, 0.030668) 2 O ( 0.000000, 0.000000, -0.022426) 3 O ( 0.000000, 0.000000, -0.022420) 4 O ( 0.000000, 0.000000, -0.028500) 5 O ( 0.000000, 0.000000, 0.005870) 6 O ( 0.000000, 0.000000, 0.000508) 7 O ( 0.000000, 0.000000, 0.000507) 8 O ( 0.000000, 0.000000, -0.009175) 9 O ( 0.000000, 0.000000, -0.006393) 10 O ( 0.000000, 0.000000, -0.001492) 11 O ( 0.000000, 0.000000, -0.001492) 12 O ( 0.000000, 0.000000, 0.199630) 13 O ( 0.000000, 0.000000, 0.068960) 14 O ( 0.000000, 0.000000, -0.009348) 15 O ( 0.000000, 0.000000, 0.026997) 16 O ( 0.000000, 0.000000, -0.021597) 17 O ( 0.000000, 0.000000, -0.021598) 18 O ( 0.000000, 0.000000, -0.010459) 19 O ( 0.000000, 0.000000, -0.000374) 20 O ( 0.000000, 0.000000, -0.001135) 21 O ( 0.000000, 0.000000, -0.001135) 22 O ( 0.000000, 0.000000, 0.014872) 23 O ( 0.000000, 0.000000, 0.072645) 24 O ( 0.000000, 0.000000, -0.000659) 25 O ( 0.000000, 0.000000, -0.000671) 26 O ( 0.000000, 0.000000, 0.210823) 27 O ( 0.000000, 0.000000, 0.012946) 28 O ( 0.000000, 0.000000, 0.012683) 29 O ( 0.000000, 0.000000, -0.017191) 30 O ( 0.000000, 0.000000, 0.027917) 31 O ( 0.000000, 0.000000, -0.024036) 32 O ( 0.000000, 0.000000, -0.024038) 33 O ( 0.000000, 0.000000, -0.010337) 34 O ( 0.000000, 0.000000, 0.001111) 35 O ( 0.000000, 0.000000, -0.000733) 36 O ( 0.000000, 0.000000, -0.000729) 37 O ( 0.000000, 0.000000, 0.008407) 38 O ( 0.000000, 0.000000, 0.061050) 39 O ( 0.000000, 0.000000, 0.002740) 40 O ( 0.000000, 0.000000, 0.002719) 41 O ( 0.000000, 0.000000, 0.027325) 42 O ( 0.000000, 0.000000, 0.027136) 43 O ( 0.000000, 0.000000, 0.164932) 44 O ( 0.000000, 0.000000, 0.159484) 45 O ( 0.000000, 0.000000, 0.160082) 46 Ru ( 0.000000, 0.000000, -0.334215) 47 Ru ( 0.000000, 0.000000, 0.661915) 48 Ru ( 0.000000, 0.000000, -0.097797) 49 Ru ( 0.000000, 0.000000, 0.074575) 50 Ru ( 0.000000, 0.000000, -0.081061) 51 Ru ( 0.000000, 0.000000, -0.027889) 52 Ru ( 0.000000, 0.000000, -0.054085) 53 Ru ( 0.000000, 0.000000, 1.304030) 54 Ru ( 0.000000, 0.000000, -0.280982) 55 Ru ( 0.000000, 0.000000, 0.624382) 56 Ru ( 0.000000, 0.000000, -0.085399) 57 Ru ( 0.000000, 0.000000, -0.003500) 58 Ru ( 0.000000, 0.000000, -0.032234) 59 Ru ( 0.000000, 0.000000, -0.091731) 60 Ru ( 0.000000, 0.000000, -0.443600) 61 Ru ( 0.000000, 0.000000, -0.321179) 62 Ru ( 0.000000, 0.000000, 0.674376) 63 Ru ( 0.000000, 0.000000, -0.081215) 64 Ru ( 0.000000, 0.000000, 0.005260) 65 Ru ( 0.000000, 0.000000, 0.146900) 66 Ru ( 0.000000, 0.000000, -0.112232) 67 Ru ( 0.000000, 0.000000, -0.282923) 68 O ( 0.000000, 0.000000, -0.054503) 69 Ni ( 0.000000, 0.000000, 1.158328) 70 Ni ( 0.000000, 0.000000, 1.189217) 71 O ( 0.000000, 0.000000, 0.069309) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +388.079922 Potential: -540.925458 External: +0.000000 XC: -380.734350 Entropy (-ST): -0.335058 Local: +22.791358 -------------------------- Free energy: -511.123586 Extrapolated: -510.956057 Dipole-layer corrected work functions: 5.631692, 6.035279 eV Spin contamination: 3.065022 electrons Fermi level: -5.83349 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05752 0.32960 -5.78218 0.08795 0 335 -5.98610 0.31830 -5.71704 0.02958 0 336 -5.94728 0.30228 -5.68293 0.01564 0 337 -5.89723 0.26053 -5.66507 0.01110 1 334 -6.04112 0.32817 -5.78474 0.09130 1 335 -5.95803 0.30784 -5.71984 0.03113 1 336 -5.92149 0.28441 -5.67669 0.01388 1 337 -5.86026 0.21026 -5.58894 0.00249 No gap Forces in eV/Ang: 0 O 0.00001 -0.01252 -0.28966 1 O 0.00002 0.00135 0.43296 2 O -0.47082 -0.01256 -0.67533 3 O 0.47089 -0.01258 -0.67534 4 O 0.00023 -0.00148 0.02535 5 O -0.00032 0.09278 0.26337 6 O 0.01350 0.01344 -0.08271 7 O -0.01345 0.01350 -0.08298 8 O -0.00059 -0.00907 0.04061 9 O 0.00125 -0.04131 -0.02146 10 O 0.02576 -0.00114 -0.06179 11 O -0.02813 -0.00205 -0.06450 12 O -0.00008 -0.04401 -0.01501 13 O 0.02791 -0.00275 -0.01360 14 O 0.00000 0.00243 -0.31358 15 O 0.00002 0.02977 0.38825 16 O -0.47494 -0.00422 -0.67767 17 O 0.47485 -0.00423 -0.67766 18 O 0.00069 0.00089 -0.01511 19 O -0.00024 -0.16983 0.27951 20 O -0.07032 0.00376 -0.04181 21 O 0.07036 0.00377 -0.04186 22 O -0.00448 -0.11096 0.01007 23 O 0.00033 0.01465 0.06716 24 O -0.00688 -0.01193 -0.01075 25 O 0.00697 -0.01162 -0.01092 26 O 0.00016 0.12528 -0.09341 27 O -0.05412 0.02887 -0.01303 28 O 0.05312 0.03205 -0.01521 29 O 0.00005 0.00063 -0.32885 30 O -0.00004 -0.03040 0.35428 31 O -0.47678 0.01619 -0.67758 32 O 0.47676 0.01619 -0.67758 33 O 0.00018 -0.00740 -0.02868 34 O -0.00034 0.03991 0.25974 35 O 0.01224 -0.01909 -0.08542 36 O -0.01224 -0.01904 -0.08550 37 O -0.00130 0.01496 -0.00527 38 O -0.00030 -0.01896 0.08052 39 O -0.00161 0.02781 -0.00222 40 O 0.00227 0.02641 -0.00419 41 O 0.01954 0.03827 -0.00185 42 O -0.02101 0.03697 -0.00365 43 O 0.00004 -0.00219 1.62480 44 O 0.00000 -0.00351 1.64739 45 O -0.00001 0.00699 1.63988 46 Ru 0.00000 -0.00875 1.61161 47 Ru -0.00011 0.01554 -2.52729 48 Ru 0.00008 0.02231 0.32481 49 Ru -0.00008 0.05059 -0.35704 50 Ru -0.00015 -0.00452 -0.04746 51 Ru 0.00103 -0.02466 -0.03947 52 Ru -0.00165 0.00300 0.03783 53 Ru -0.00063 0.00409 -0.08348 54 Ru -0.00000 0.01707 1.64893 55 Ru 0.00010 0.01072 -2.47936 56 Ru 0.00007 -0.12160 0.50276 57 Ru -0.00018 0.03444 -0.33002 58 Ru -0.00191 -0.00121 -0.04548 59 Ru 0.00013 -0.01383 -0.00288 60 Ru -0.00116 0.01229 0.15458 61 Ru 0.00001 -0.00672 1.63994 62 Ru -0.00003 -0.02418 -2.53155 63 Ru 0.00020 0.07688 0.45131 64 Ru -0.00008 -0.07852 -0.34585 65 Ru -0.00115 -0.00760 -0.00686 66 Ru 0.00036 0.03854 0.00964 67 Ru -0.00075 -0.01221 0.05683 68 O -0.01282 0.00025 -0.00052 69 Ni -0.00001 -0.02063 0.01331 70 Ni 0.00053 0.01317 0.00204 71 O -0.02988 -0.00200 -0.01509 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197675 -0.001204 20.159522 ( 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 -0.000118 -0.003049 23.362097 ( 0.0000, 0.0000, 0.0000) 9 O 3.197304 -0.030787 22.811986 ( 0.0000, 0.0000, 0.0000) 10 O 1.244353 1.542683 21.427816 ( 0.0000, 0.0000, 0.0000) 11 O 5.150943 1.542620 21.427935 ( 0.0000, 0.0000, 0.0000) 12 O -0.000715 0.038538 25.835589 ( 0.0000, 0.0000, 0.0000) 13 O 4.399272 1.569893 24.765699 ( 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 3.197701 3.094048 20.180466 ( 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 -0.000049 3.108392 23.367097 ( 0.0000, 0.0000, 0.0000) 23 O 3.197520 3.109631 22.625976 ( 0.0000, 0.0000, 0.0000) 24 O 1.237442 4.667489 21.409677 ( 0.0000, 0.0000, 0.0000) 25 O 5.157776 4.667450 21.409700 ( 0.0000, 0.0000, 0.0000) 26 O -0.001542 3.050275 25.873812 ( 0.0000, 0.0000, 0.0000) 27 O 4.498512 4.716324 24.846295 ( 0.0000, 0.0000, 0.0000) 28 O 1.894725 4.715741 24.846676 ( 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 3.197702 6.222974 20.171954 ( 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 -0.000462 6.220322 23.405355 ( 0.0000, 0.0000, 0.0000) 38 O 3.197387 6.222951 22.606927 ( 0.0000, 0.0000, 0.0000) 39 O 1.242915 7.768088 21.418730 ( 0.0000, 0.0000, 0.0000) 40 O 5.152256 7.768149 21.418783 ( 0.0000, 0.0000, 0.0000) 41 O 4.477892 7.743372 24.805163 ( 0.0000, 0.0000, 0.0000) 42 O 1.916139 7.742481 24.804501 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000101 -0.012580 21.401363 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197628 1.505484 21.489268 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196908 0.036393 25.011674 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000357 1.551388 24.774269 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000036 3.110541 21.399927 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197633 4.658630 21.430845 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000880 4.589911 24.633815 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000130 6.219017 21.414347 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197477 7.812084 21.476902 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000265 7.834570 24.591794 ( 0.0000, 0.0000, 0.0000) 68 O 3.192523 -0.057882 26.698768 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196949 6.216858 24.555875 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197107 3.189888 24.603801 ( 0.0000, 0.0000, 1.1000) 71 O 1.994955 1.570803 24.765452 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:43:36 -3.47 +inf -511.063392 3 1 +5.0054 iter: 2 12:44:32 -3.27 -2.62 -511.643068 4 1 +5.0467 iter: 3 12:45:27 -3.54 -2.20 -510.954645 3 1 +5.0737 iter: 4 12:46:22 -4.28 -3.54 -510.954783 2 1 +5.0770 iter: 5 12:47:17 -4.72 -3.71 -510.955019 2 1 +5.0714 iter: 6 12:48:12 -5.03 -3.85 -510.954828 2 1 +5.0651 iter: 7 12:49:08 -5.67 -3.84 -510.956233 2 1 +5.0536 iter: 8 12:50:03 -5.92 -3.74 -510.954960 2 1 +5.0604 iter: 9 12:50:58 -6.20 -4.07 -510.955033 2 1 +5.0575 Converged after 9 iterations. Dipole moment: (-56.900124, -44.484259, -0.131432) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.064506) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010003) 1 O ( 0.000000, 0.000000, 0.030740) 2 O ( 0.000000, 0.000000, -0.021906) 3 O ( 0.000000, 0.000000, -0.021900) 4 O ( 0.000000, 0.000000, -0.028337) 5 O ( 0.000000, 0.000000, 0.005677) 6 O ( 0.000000, 0.000000, 0.000509) 7 O ( 0.000000, 0.000000, 0.000507) 8 O ( 0.000000, 0.000000, -0.008757) 9 O ( 0.000000, 0.000000, -0.006270) 10 O ( 0.000000, 0.000000, -0.001505) 11 O ( 0.000000, 0.000000, -0.001501) 12 O ( 0.000000, 0.000000, 0.198836) 13 O ( 0.000000, 0.000000, 0.068791) 14 O ( 0.000000, 0.000000, -0.009106) 15 O ( 0.000000, 0.000000, 0.027076) 16 O ( 0.000000, 0.000000, -0.021085) 17 O ( 0.000000, 0.000000, -0.021084) 18 O ( 0.000000, 0.000000, -0.010530) 19 O ( 0.000000, 0.000000, -0.000363) 20 O ( 0.000000, 0.000000, -0.001107) 21 O ( 0.000000, 0.000000, -0.001108) 22 O ( 0.000000, 0.000000, 0.014610) 23 O ( 0.000000, 0.000000, 0.072872) 24 O ( 0.000000, 0.000000, -0.000775) 25 O ( 0.000000, 0.000000, -0.000788) 26 O ( 0.000000, 0.000000, 0.208353) 27 O ( 0.000000, 0.000000, 0.012901) 28 O ( 0.000000, 0.000000, 0.012627) 29 O ( 0.000000, 0.000000, -0.016861) 30 O ( 0.000000, 0.000000, 0.028031) 31 O ( 0.000000, 0.000000, -0.023461) 32 O ( 0.000000, 0.000000, -0.023462) 33 O ( 0.000000, 0.000000, -0.010329) 34 O ( 0.000000, 0.000000, 0.000885) 35 O ( 0.000000, 0.000000, -0.000716) 36 O ( 0.000000, 0.000000, -0.000713) 37 O ( 0.000000, 0.000000, 0.008783) 38 O ( 0.000000, 0.000000, 0.060783) 39 O ( 0.000000, 0.000000, 0.002616) 40 O ( 0.000000, 0.000000, 0.002597) 41 O ( 0.000000, 0.000000, 0.027388) 42 O ( 0.000000, 0.000000, 0.027171) 43 O ( 0.000000, 0.000000, 0.164743) 44 O ( 0.000000, 0.000000, 0.159321) 45 O ( 0.000000, 0.000000, 0.159822) 46 Ru ( 0.000000, 0.000000, -0.327386) 47 Ru ( 0.000000, 0.000000, 0.661029) 48 Ru ( 0.000000, 0.000000, -0.097735) 49 Ru ( 0.000000, 0.000000, 0.073349) 50 Ru ( 0.000000, 0.000000, -0.079507) 51 Ru ( 0.000000, 0.000000, -0.023766) 52 Ru ( 0.000000, 0.000000, -0.054050) 53 Ru ( 0.000000, 0.000000, 1.297200) 54 Ru ( 0.000000, 0.000000, -0.275305) 55 Ru ( 0.000000, 0.000000, 0.623312) 56 Ru ( 0.000000, 0.000000, -0.085463) 57 Ru ( 0.000000, 0.000000, -0.003056) 58 Ru ( 0.000000, 0.000000, -0.032603) 59 Ru ( 0.000000, 0.000000, -0.092863) 60 Ru ( 0.000000, 0.000000, -0.445958) 61 Ru ( 0.000000, 0.000000, -0.314768) 62 Ru ( 0.000000, 0.000000, 0.673014) 63 Ru ( 0.000000, 0.000000, -0.080678) 64 Ru ( 0.000000, 0.000000, 0.004924) 65 Ru ( 0.000000, 0.000000, 0.145453) 66 Ru ( 0.000000, 0.000000, -0.114042) 67 Ru ( 0.000000, 0.000000, -0.281400) 68 O ( 0.000000, 0.000000, -0.054427) 69 Ni ( 0.000000, 0.000000, 1.157599) 70 Ni ( 0.000000, 0.000000, 1.187489) 71 O ( 0.000000, 0.000000, 0.069146) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +388.952856 Potential: -541.685489 External: +0.000000 XC: -380.840409 Entropy (-ST): -0.335698 Local: +22.785859 -------------------------- Free energy: -511.122881 Extrapolated: -510.955033 Dipole-layer corrected work functions: 5.631672, 6.030426 eV Spin contamination: 3.038205 electrons Fermi level: -5.83105 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05422 0.32954 -5.78066 0.08914 0 335 -5.98279 0.31804 -5.71506 0.02983 0 336 -5.94436 0.30201 -5.68084 0.01575 0 337 -5.89349 0.25904 -5.66302 0.01118 1 334 -6.03868 0.32817 -5.78216 0.09112 1 335 -5.95589 0.30797 -5.71745 0.03116 1 336 -5.91884 0.28423 -5.67474 0.01401 1 337 -5.85788 0.21035 -5.58615 0.00247 No gap Forces in eV/Ang: 0 O -0.00001 -0.01248 -0.28884 1 O 0.00002 0.00208 0.43463 2 O -0.47191 -0.01256 -0.67439 3 O 0.47199 -0.01258 -0.67439 4 O -0.00057 0.00070 0.01536 5 O 0.00015 0.08581 0.25831 6 O 0.01233 0.01185 -0.08415 7 O -0.01234 0.01196 -0.08409 8 O -0.00016 0.05476 -0.02611 9 O 0.00116 -0.02482 -0.02686 10 O 0.01977 -0.00038 -0.05099 11 O -0.02167 -0.00077 -0.05448 12 O -0.00136 0.00546 0.01722 13 O 0.00058 -0.02297 -0.01354 14 O -0.00001 0.00129 -0.31050 15 O 0.00002 0.02967 0.39215 16 O -0.47594 -0.00415 -0.67657 17 O 0.47587 -0.00415 -0.67656 18 O -0.00001 -0.00112 0.02237 19 O 0.00016 -0.16905 0.27286 20 O -0.06944 0.00443 -0.04299 21 O 0.06944 0.00437 -0.04286 22 O -0.00374 -0.11031 -0.03675 23 O 0.00037 0.01006 0.01481 24 O -0.01244 -0.01565 -0.01182 25 O 0.01347 -0.01543 -0.01242 26 O -0.00114 0.06198 -0.06492 27 O -0.03031 -0.00625 -0.02537 28 O 0.02849 -0.00139 -0.02873 29 O 0.00003 0.00035 -0.32711 30 O -0.00003 -0.03021 0.35699 31 O -0.47816 0.01599 -0.67646 32 O 0.47814 0.01597 -0.67645 33 O -0.00032 0.00083 -0.01165 34 O 0.00006 0.04152 0.25592 35 O 0.01184 -0.01743 -0.08495 36 O -0.01186 -0.01739 -0.08487 37 O -0.00121 0.02500 -0.09678 38 O 0.00022 -0.01783 0.02464 39 O -0.00387 0.01978 -0.01093 40 O 0.00426 0.01903 -0.01190 41 O 0.03111 0.04729 -0.01625 42 O -0.03131 0.04525 -0.01950 43 O 0.00005 -0.00185 1.62342 44 O -0.00000 -0.00372 1.64502 45 O -0.00001 0.00678 1.63794 46 Ru 0.00001 -0.00888 1.61112 47 Ru -0.00012 0.01528 -2.52441 48 Ru -0.00012 0.01872 0.32237 49 Ru 0.00005 0.05100 -0.36751 50 Ru 0.00066 0.03657 0.02001 51 Ru -0.00148 0.01053 0.04168 52 Ru 0.00468 0.08785 0.02201 53 Ru -0.00073 -0.03405 -0.00042 54 Ru -0.00000 0.01771 1.64825 55 Ru 0.00010 0.00987 -2.47656 56 Ru -0.00012 -0.12024 0.47863 57 Ru -0.00006 0.03529 -0.33166 58 Ru -0.00205 0.02686 0.03603 59 Ru -0.00085 -0.01665 -0.02111 60 Ru -0.00085 0.10889 0.01288 61 Ru 0.00001 -0.00694 1.63916 62 Ru -0.00003 -0.02299 -2.52851 63 Ru 0.00009 0.07749 0.43643 64 Ru 0.00007 -0.08001 -0.34726 65 Ru -0.00016 -0.01209 0.05322 66 Ru 0.00067 -0.03186 -0.00284 67 Ru -0.00695 -0.09169 0.05697 68 O -0.01396 -0.00258 0.00272 69 Ni 0.00116 0.02258 0.02695 70 Ni -0.00084 -0.02420 0.01438 71 O -0.00479 -0.02027 -0.01836 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197657 -0.000969 20.159476 ( 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 -0.000031 -0.003192 23.360592 ( 0.0000, 0.0000, 0.0000) 9 O 3.197359 -0.031720 22.811824 ( 0.0000, 0.0000, 0.0000) 10 O 1.244930 1.542585 21.423232 ( 0.0000, 0.0000, 0.0000) 11 O 5.150271 1.542457 21.423055 ( 0.0000, 0.0000, 0.0000) 12 O -0.000637 0.040981 25.833359 ( 0.0000, 0.0000, 0.0000) 13 O 4.399551 1.569083 24.763473 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197671 3.094472 20.180640 ( 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 -0.000149 3.106543 23.366121 ( 0.0000, 0.0000, 0.0000) 23 O 3.197522 3.110393 22.627234 ( 0.0000, 0.0000, 0.0000) 24 O 1.237150 4.665886 21.406780 ( 0.0000, 0.0000, 0.0000) 25 O 5.158051 4.665867 21.406691 ( 0.0000, 0.0000, 0.0000) 26 O -0.001539 3.050946 25.865280 ( 0.0000, 0.0000, 0.0000) 27 O 4.497308 4.716637 24.845525 ( 0.0000, 0.0000, 0.0000) 28 O 1.895923 4.716391 24.845515 ( 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 3.197685 6.224017 20.170964 ( 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 -0.000417 6.220845 23.400808 ( 0.0000, 0.0000, 0.0000) 38 O 3.197387 6.221766 22.605806 ( 0.0000, 0.0000, 0.0000) 39 O 1.242772 7.769834 21.416244 ( 0.0000, 0.0000, 0.0000) 40 O 5.152426 7.769888 21.416191 ( 0.0000, 0.0000, 0.0000) 41 O 4.478450 7.745143 24.802303 ( 0.0000, 0.0000, 0.0000) 42 O 1.915507 7.744165 24.801423 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000098 -0.012377 21.399126 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197608 1.506308 21.488702 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196854 0.035999 25.011591 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000356 1.550680 24.770859 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000028 3.109983 21.397606 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197619 4.658602 21.430821 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000853 4.589245 24.632859 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000122 6.218899 21.412738 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197479 7.812299 21.476911 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000223 7.834981 24.589542 ( 0.0000, 0.0000, 0.0000) 68 O 3.192045 -0.059185 26.699325 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196970 6.216197 24.552701 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197180 3.190824 24.603119 ( 0.0000, 0.0000, 1.1000) 71 O 1.994568 1.570124 24.762997 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 12:53:05 -3.18 +inf -510.973708 3 1 +5.0120 iter: 2 12:54:01 -3.81 -3.02 -511.035913 3 1 +4.9732 iter: 3 12:54:56 -4.22 -2.71 -510.957533 3 1 +5.0072 iter: 4 12:55:51 -4.40 -3.36 -510.953009 3 1 +5.0232 iter: 5 12:56:46 -5.03 -3.59 -510.953171 2 1 +5.0220 iter: 6 12:57:41 -5.44 -3.77 -510.952940 2 1 +5.0255 iter: 7 12:58:37 -5.56 -3.66 -510.953257 2 1 +5.0244 iter: 8 12:59:32 -6.04 -3.91 -510.953197 2 1 +5.0209 iter: 9 13:00:27 -6.09 -3.96 -510.953361 2 1 +5.0098 iter: 10 13:01:22 -6.27 -3.99 -510.953186 2 1 +5.0023 iter: 11 13:02:17 -6.91 -3.94 -510.953330 2 1 +5.0024 iter: 12 13:03:12 -6.36 -4.03 -510.953256 2 1 +5.0017 Converged after 12 iterations. Dipole moment: (-56.907996, -44.440893, -0.131198) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.003918) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010245) 1 O ( 0.000000, 0.000000, 0.030425) 2 O ( 0.000000, 0.000000, -0.022726) 3 O ( 0.000000, 0.000000, -0.022719) 4 O ( 0.000000, 0.000000, -0.028161) 5 O ( 0.000000, 0.000000, 0.005684) 6 O ( 0.000000, 0.000000, 0.000413) 7 O ( 0.000000, 0.000000, 0.000409) 8 O ( 0.000000, 0.000000, -0.008167) 9 O ( 0.000000, 0.000000, -0.006593) 10 O ( 0.000000, 0.000000, -0.001583) 11 O ( 0.000000, 0.000000, -0.001578) 12 O ( 0.000000, 0.000000, 0.199339) 13 O ( 0.000000, 0.000000, 0.068724) 14 O ( 0.000000, 0.000000, -0.009337) 15 O ( 0.000000, 0.000000, 0.026782) 16 O ( 0.000000, 0.000000, -0.021906) 17 O ( 0.000000, 0.000000, -0.021906) 18 O ( 0.000000, 0.000000, -0.010611) 19 O ( 0.000000, 0.000000, -0.000176) 20 O ( 0.000000, 0.000000, -0.001162) 21 O ( 0.000000, 0.000000, -0.001162) 22 O ( 0.000000, 0.000000, 0.014098) 23 O ( 0.000000, 0.000000, 0.073291) 24 O ( 0.000000, 0.000000, -0.000957) 25 O ( 0.000000, 0.000000, -0.000973) 26 O ( 0.000000, 0.000000, 0.205214) 27 O ( 0.000000, 0.000000, 0.011892) 28 O ( 0.000000, 0.000000, 0.011595) 29 O ( 0.000000, 0.000000, -0.017387) 30 O ( 0.000000, 0.000000, 0.027787) 31 O ( 0.000000, 0.000000, -0.024387) 32 O ( 0.000000, 0.000000, -0.024389) 33 O ( 0.000000, 0.000000, -0.010154) 34 O ( 0.000000, 0.000000, 0.000960) 35 O ( 0.000000, 0.000000, -0.000792) 36 O ( 0.000000, 0.000000, -0.000790) 37 O ( 0.000000, 0.000000, 0.009148) 38 O ( 0.000000, 0.000000, 0.060152) 39 O ( 0.000000, 0.000000, 0.002400) 40 O ( 0.000000, 0.000000, 0.002381) 41 O ( 0.000000, 0.000000, 0.027139) 42 O ( 0.000000, 0.000000, 0.026908) 43 O ( 0.000000, 0.000000, 0.165180) 44 O ( 0.000000, 0.000000, 0.159836) 45 O ( 0.000000, 0.000000, 0.160341) 46 Ru ( 0.000000, 0.000000, -0.338750) 47 Ru ( 0.000000, 0.000000, 0.663021) 48 Ru ( 0.000000, 0.000000, -0.098773) 49 Ru ( 0.000000, 0.000000, 0.073878) 50 Ru ( 0.000000, 0.000000, -0.081261) 51 Ru ( 0.000000, 0.000000, -0.021187) 52 Ru ( 0.000000, 0.000000, -0.052315) 53 Ru ( 0.000000, 0.000000, 1.294321) 54 Ru ( 0.000000, 0.000000, -0.284195) 55 Ru ( 0.000000, 0.000000, 0.625767) 56 Ru ( 0.000000, 0.000000, -0.086387) 57 Ru ( 0.000000, 0.000000, -0.002784) 58 Ru ( 0.000000, 0.000000, -0.033600) 59 Ru ( 0.000000, 0.000000, -0.093484) 60 Ru ( 0.000000, 0.000000, -0.455766) 61 Ru ( 0.000000, 0.000000, -0.326991) 62 Ru ( 0.000000, 0.000000, 0.675999) 63 Ru ( 0.000000, 0.000000, -0.080781) 64 Ru ( 0.000000, 0.000000, 0.005542) 65 Ru ( 0.000000, 0.000000, 0.142086) 66 Ru ( 0.000000, 0.000000, -0.115559) 67 Ru ( 0.000000, 0.000000, -0.278643) 68 O ( 0.000000, 0.000000, -0.053526) 69 Ni ( 0.000000, 0.000000, 1.155731) 70 Ni ( 0.000000, 0.000000, 1.184283) 71 O ( 0.000000, 0.000000, 0.069120) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +389.246460 Potential: -541.852534 External: +0.000000 XC: -380.945286 Entropy (-ST): -0.335734 Local: +22.765971 -------------------------- Free energy: -511.121123 Extrapolated: -510.953256 Dipole-layer corrected work functions: 5.630649, 6.028692 eV Spin contamination: 3.090900 electrons Fermi level: -5.82967 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05040 0.32935 -5.78056 0.09082 0 335 -5.97848 0.31716 -5.71465 0.03036 0 336 -5.94093 0.30083 -5.67927 0.01569 0 337 -5.88942 0.25587 -5.66162 0.01118 1 334 -6.03587 0.32803 -5.78271 0.09369 1 335 -5.95381 0.30764 -5.71744 0.03194 1 336 -5.91733 0.28412 -5.67305 0.01393 1 337 -5.85606 0.20965 -5.58421 0.00244 No gap Forces in eV/Ang: 0 O -0.00001 -0.01093 -0.28689 1 O 0.00000 0.00167 0.43037 2 O -0.47019 -0.01211 -0.67383 3 O 0.47028 -0.01212 -0.67384 4 O -0.00074 -0.00325 0.00120 5 O 0.00020 0.08728 0.22483 6 O 0.01241 0.01291 -0.08312 7 O -0.01242 0.01300 -0.08322 8 O -0.00097 0.08509 -0.07618 9 O 0.00129 0.00836 -0.03434 10 O 0.01929 -0.00672 -0.02743 11 O -0.01965 -0.00628 -0.02873 12 O -0.00031 0.01531 0.02851 13 O -0.02649 -0.04758 -0.01034 14 O 0.00000 -0.00085 -0.30982 15 O 0.00001 0.03011 0.39007 16 O -0.47383 -0.00482 -0.67586 17 O 0.47376 -0.00482 -0.67584 18 O -0.00033 0.00535 0.02562 19 O 0.00029 -0.17082 0.23035 20 O -0.06967 0.00386 -0.04289 21 O 0.06968 0.00381 -0.04291 22 O -0.00427 -0.06429 -0.08877 23 O 0.00125 -0.00930 -0.03502 24 O -0.01590 -0.01244 -0.00295 25 O 0.01785 -0.01240 -0.00324 26 O -0.00126 0.03260 -0.00513 27 O -0.00333 -0.00051 -0.00740 28 O 0.00022 0.00542 -0.00941 29 O 0.00003 0.00053 -0.32408 30 O -0.00003 -0.02999 0.35324 31 O -0.47463 0.01604 -0.67544 32 O 0.47462 0.01602 -0.67544 33 O -0.00043 0.00251 0.00547 34 O -0.00000 0.04054 0.23605 35 O 0.01319 -0.01644 -0.08792 36 O -0.01321 -0.01639 -0.08799 37 O -0.00140 0.02072 -0.08599 38 O 0.00098 0.00615 -0.00905 39 O -0.00644 0.00715 -0.00664 40 O 0.00622 0.00726 -0.00620 41 O 0.02712 0.02146 -0.00967 42 O -0.02720 0.01699 -0.01024 43 O 0.00006 -0.00215 1.62547 44 O 0.00000 -0.00439 1.64725 45 O -0.00001 0.00715 1.64022 46 Ru 0.00002 -0.00791 1.61237 47 Ru -0.00015 0.01505 -2.52576 48 Ru -0.00005 0.01872 0.32567 49 Ru -0.00005 0.05293 -0.37703 50 Ru 0.00008 0.04278 0.02317 51 Ru -0.00093 -0.00476 0.02447 52 Ru 0.00354 0.08612 0.02626 53 Ru -0.00061 -0.04200 -0.04321 54 Ru 0.00000 0.01699 1.64984 55 Ru 0.00008 0.01084 -2.47712 56 Ru -0.00007 -0.11887 0.48133 57 Ru -0.00011 0.03884 -0.34260 58 Ru -0.00287 0.02256 0.03799 59 Ru -0.00020 -0.01558 -0.03480 60 Ru -0.00136 0.13174 -0.00134 61 Ru 0.00001 -0.00696 1.63940 62 Ru -0.00004 -0.02359 -2.53066 63 Ru 0.00014 0.07750 0.43471 64 Ru 0.00004 -0.08251 -0.35663 65 Ru -0.00050 -0.00640 0.02727 66 Ru 0.00102 -0.02557 -0.01159 67 Ru -0.00744 -0.09325 0.05464 68 O -0.01309 -0.00673 -0.01165 69 Ni 0.00128 0.04554 0.05645 70 Ni -0.00156 -0.03468 0.02440 71 O 0.02419 -0.04326 -0.01272 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197618 -0.000680 20.159101 ( 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 0.000072 -0.002458 23.357053 ( 0.0000, 0.0000, 0.0000) 9 O 3.197432 -0.032221 22.811275 ( 0.0000, 0.0000, 0.0000) 10 O 1.245700 1.542523 21.417899 ( 0.0000, 0.0000, 0.0000) 11 O 5.149388 1.542327 21.417377 ( 0.0000, 0.0000, 0.0000) 12 O -0.000495 0.044931 25.830575 ( 0.0000, 0.0000, 0.0000) 13 O 4.399399 1.567321 24.760295 ( 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 3.197609 3.095040 20.181347 ( 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 -0.000260 3.105443 23.363459 ( 0.0000, 0.0000, 0.0000) 23 O 3.197563 3.110998 22.627954 ( 0.0000, 0.0000, 0.0000) 24 O 1.236710 4.663903 21.402867 ( 0.0000, 0.0000, 0.0000) 25 O 5.158488 4.663916 21.402633 ( 0.0000, 0.0000, 0.0000) 26 O -0.001599 3.049894 25.854792 ( 0.0000, 0.0000, 0.0000) 27 O 4.496224 4.717176 24.844324 ( 0.0000, 0.0000, 0.0000) 28 O 1.896939 4.717435 24.843817 ( 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 3.197656 6.225350 20.170015 ( 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 -0.000342 6.221440 23.393925 ( 0.0000, 0.0000, 0.0000) 38 O 3.197419 6.220497 22.603792 ( 0.0000, 0.0000, 0.0000) 39 O 1.242376 7.771832 21.412662 ( 0.0000, 0.0000, 0.0000) 40 O 5.152846 7.771909 21.412530 ( 0.0000, 0.0000, 0.0000) 41 O 4.479437 7.747692 24.798624 ( 0.0000, 0.0000, 0.0000) 42 O 1.914382 7.746547 24.797490 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000106 -0.011601 21.395898 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197578 1.507082 21.487963 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196775 0.036209 25.011699 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000346 1.549312 24.765807 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000022 3.109331 21.394379 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197608 4.658454 21.430552 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000837 4.589633 24.631751 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000117 6.218754 21.410600 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197496 7.812517 21.476548 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000255 7.834908 24.586752 ( 0.0000, 0.0000, 0.0000) 68 O 3.191461 -0.061208 26.699792 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197009 6.216663 24.550207 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197248 3.191643 24.603192 ( 0.0000, 0.0000, 1.1000) 71 O 1.994600 1.568592 24.759553 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:05:19 -2.96 +inf -510.961802 3 1 +4.9330 iter: 2 13:06:15 -3.92 -3.15 -510.958488 3 1 +4.9239 iter: 3 13:07:10 -4.43 -3.09 -510.955682 3 1 +4.9183 iter: 4 13:08:05 -4.61 -3.31 -510.950241 2 1 +4.9487 iter: 5 13:09:00 -4.84 -3.50 -510.950159 2 1 +4.9602 iter: 6 13:09:56 -5.10 -3.66 -510.949794 2 1 +4.9724 iter: 7 13:10:51 -5.35 -3.65 -510.950745 2 1 +4.9739 iter: 8 13:11:50 -5.96 -3.67 -510.949812 2 1 +4.9744 iter: 9 13:12:47 -6.17 -3.85 -510.949760 2 1 +4.9725 iter: 10 13:13:43 -6.36 -3.88 -510.949545 2 1 +4.9700 iter: 11 13:14:40 -6.59 -3.93 -510.949758 2 1 +4.9667 iter: 12 13:15:37 -6.47 -3.90 -510.949294 2 1 +4.9671 iter: 13 13:16:34 -6.13 -3.95 -510.949337 2 1 +4.9654 iter: 14 13:17:31 -5.96 -4.12 -510.949255 2 1 +4.9657 iter: 15 13:18:28 -6.24 -4.20 -510.949487 2 1 +4.9646 Converged after 15 iterations. Dipole moment: (-56.912753, -44.617522, -0.129100) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.966023) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010472) 1 O ( 0.000000, 0.000000, 0.030370) 2 O ( 0.000000, 0.000000, -0.023011) 3 O ( 0.000000, 0.000000, -0.023003) 4 O ( 0.000000, 0.000000, -0.028219) 5 O ( 0.000000, 0.000000, 0.005700) 6 O ( 0.000000, 0.000000, 0.000337) 7 O ( 0.000000, 0.000000, 0.000330) 8 O ( 0.000000, 0.000000, -0.007491) 9 O ( 0.000000, 0.000000, -0.006891) 10 O ( 0.000000, 0.000000, -0.001694) 11 O ( 0.000000, 0.000000, -0.001689) 12 O ( 0.000000, 0.000000, 0.200713) 13 O ( 0.000000, 0.000000, 0.068110) 14 O ( 0.000000, 0.000000, -0.009420) 15 O ( 0.000000, 0.000000, 0.026670) 16 O ( 0.000000, 0.000000, -0.022310) 17 O ( 0.000000, 0.000000, -0.022310) 18 O ( 0.000000, 0.000000, -0.010732) 19 O ( 0.000000, 0.000000, 0.000084) 20 O ( 0.000000, 0.000000, -0.001208) 21 O ( 0.000000, 0.000000, -0.001208) 22 O ( 0.000000, 0.000000, 0.013170) 23 O ( 0.000000, 0.000000, 0.073216) 24 O ( 0.000000, 0.000000, -0.001186) 25 O ( 0.000000, 0.000000, -0.001205) 26 O ( 0.000000, 0.000000, 0.203139) 27 O ( 0.000000, 0.000000, 0.011640) 28 O ( 0.000000, 0.000000, 0.011306) 29 O ( 0.000000, 0.000000, -0.018036) 30 O ( 0.000000, 0.000000, 0.027738) 31 O ( 0.000000, 0.000000, -0.024830) 32 O ( 0.000000, 0.000000, -0.024832) 33 O ( 0.000000, 0.000000, -0.010074) 34 O ( 0.000000, 0.000000, 0.000915) 35 O ( 0.000000, 0.000000, -0.000833) 36 O ( 0.000000, 0.000000, -0.000832) 37 O ( 0.000000, 0.000000, 0.009445) 38 O ( 0.000000, 0.000000, 0.059635) 39 O ( 0.000000, 0.000000, 0.002163) 40 O ( 0.000000, 0.000000, 0.002142) 41 O ( 0.000000, 0.000000, 0.026868) 42 O ( 0.000000, 0.000000, 0.026635) 43 O ( 0.000000, 0.000000, 0.165476) 44 O ( 0.000000, 0.000000, 0.160098) 45 O ( 0.000000, 0.000000, 0.160573) 46 Ru ( 0.000000, 0.000000, -0.343118) 47 Ru ( 0.000000, 0.000000, 0.664194) 48 Ru ( 0.000000, 0.000000, -0.099416) 49 Ru ( 0.000000, 0.000000, 0.074921) 50 Ru ( 0.000000, 0.000000, -0.082870) 51 Ru ( 0.000000, 0.000000, -0.021716) 52 Ru ( 0.000000, 0.000000, -0.050913) 53 Ru ( 0.000000, 0.000000, 1.289519) 54 Ru ( 0.000000, 0.000000, -0.286831) 55 Ru ( 0.000000, 0.000000, 0.627125) 56 Ru ( 0.000000, 0.000000, -0.087810) 57 Ru ( 0.000000, 0.000000, -0.001474) 58 Ru ( 0.000000, 0.000000, -0.035464) 59 Ru ( 0.000000, 0.000000, -0.094800) 60 Ru ( 0.000000, 0.000000, -0.461738) 61 Ru ( 0.000000, 0.000000, -0.335929) 62 Ru ( 0.000000, 0.000000, 0.677359) 63 Ru ( 0.000000, 0.000000, -0.081604) 64 Ru ( 0.000000, 0.000000, 0.006398) 65 Ru ( 0.000000, 0.000000, 0.137997) 66 Ru ( 0.000000, 0.000000, -0.115961) 67 Ru ( 0.000000, 0.000000, -0.276574) 68 O ( 0.000000, 0.000000, -0.052554) 69 Ni ( 0.000000, 0.000000, 1.154907) 70 Ni ( 0.000000, 0.000000, 1.185652) 71 O ( 0.000000, 0.000000, 0.068550) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +390.152053 Potential: -542.568673 External: +0.000000 XC: -381.112969 Entropy (-ST): -0.335647 Local: +22.747925 -------------------------- Free energy: -511.117311 Extrapolated: -510.949487 Dipole-layer corrected work functions: 5.632451, 6.024129 eV Spin contamination: 3.121927 electrons Fermi level: -5.82829 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04694 0.32918 -5.78129 0.09363 0 335 -5.97745 0.31727 -5.71395 0.03074 0 336 -5.93724 0.29945 -5.67700 0.01543 0 337 -5.88678 0.25437 -5.66043 0.01122 1 334 -6.03427 0.32800 -5.78295 0.09588 1 335 -5.95178 0.30733 -5.71723 0.03262 1 336 -5.91599 0.28416 -5.67101 0.01376 1 337 -5.85435 0.20915 -5.58255 0.00243 No gap Forces in eV/Ang: 0 O -0.00001 -0.01040 -0.28922 1 O 0.00003 0.00229 0.43011 2 O -0.47366 -0.01288 -0.67484 3 O 0.47376 -0.01290 -0.67485 4 O -0.00064 -0.00222 0.00744 5 O 0.00043 0.08902 0.17108 6 O 0.01069 0.01377 -0.08440 7 O -0.01075 0.01382 -0.08449 8 O -0.00286 0.07884 -0.07773 9 O 0.00100 0.04216 -0.06065 10 O 0.00034 0.00156 0.05093 11 O 0.00198 0.00396 0.05536 12 O -0.00034 -0.07170 0.07473 13 O -0.05201 -0.02918 0.02593 14 O -0.00001 -0.00203 -0.31071 15 O 0.00006 0.03135 0.38908 16 O -0.47599 -0.00401 -0.67707 17 O 0.47592 -0.00402 -0.67705 18 O 0.00006 0.00403 -0.00166 19 O 0.00046 -0.17627 0.17575 20 O -0.07028 0.00358 -0.04370 21 O 0.07025 0.00355 -0.04380 22 O -0.00356 -0.02085 -0.11656 23 O 0.00138 -0.03089 -0.07451 24 O 0.00009 0.02379 0.04765 25 O 0.00124 0.02359 0.04848 26 O 0.00038 0.05615 0.18754 27 O 0.02872 0.00678 0.00015 28 O -0.03015 0.00645 0.00291 29 O 0.00002 0.00034 -0.32504 30 O -0.00002 -0.03134 0.35282 31 O -0.47738 0.01581 -0.67656 32 O 0.47736 0.01579 -0.67655 33 O -0.00022 -0.02731 0.03700 34 O 0.00007 0.03966 0.21054 35 O 0.01318 -0.01474 -0.09192 36 O -0.01325 -0.01470 -0.09209 37 O -0.00243 -0.00083 0.01318 38 O 0.00201 0.05205 -0.02312 39 O -0.00948 -0.03171 0.04280 40 O 0.00863 -0.03185 0.04520 41 O -0.00450 -0.03030 0.02968 42 O 0.00486 -0.03264 0.03085 43 O 0.00006 -0.00106 1.62620 44 O 0.00000 -0.00407 1.64823 45 O -0.00001 0.00496 1.64154 46 Ru 0.00002 -0.00760 1.60809 47 Ru -0.00018 0.01495 -2.52906 48 Ru -0.00013 0.01776 0.32034 49 Ru 0.00002 0.05376 -0.39252 50 Ru 0.00044 0.04667 0.04282 51 Ru -0.00159 -0.01085 0.03404 52 Ru 0.00220 0.07071 0.04786 53 Ru -0.00093 -0.05625 -0.11338 54 Ru 0.00000 0.01595 1.64619 55 Ru 0.00007 0.01135 -2.48074 56 Ru -0.00015 -0.11865 0.48214 57 Ru -0.00006 0.04336 -0.35391 58 Ru -0.00250 0.02264 0.06742 59 Ru -0.00015 -0.01152 -0.05903 60 Ru -0.00243 0.16922 -0.07524 61 Ru 0.00000 -0.00599 1.63191 62 Ru -0.00004 -0.02378 -2.53330 63 Ru 0.00010 0.07936 0.42579 64 Ru 0.00013 -0.08550 -0.36952 65 Ru -0.00031 -0.00410 -0.01031 66 Ru 0.00060 -0.02521 -0.02366 67 Ru -0.00772 -0.09132 0.02682 68 O -0.00685 0.01324 -0.04596 69 Ni 0.00175 0.06802 0.06923 70 Ni -0.00300 -0.05381 0.02056 71 O 0.05533 -0.02765 0.02709 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197629 -0.000869 20.159240 ( 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 0.000011 -0.001948 23.358007 ( 0.0000, 0.0000, 0.0000) 9 O 3.197387 -0.031426 22.811307 ( 0.0000, 0.0000, 0.0000) 10 O 1.245290 1.542660 21.421657 ( 0.0000, 0.0000, 0.0000) 11 O 5.149877 1.542522 21.421369 ( 0.0000, 0.0000, 0.0000) 12 O -0.000567 0.042832 25.832533 ( 0.0000, 0.0000, 0.0000) 13 O 4.399133 1.567930 24.762119 ( 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 3.197633 3.094612 20.181475 ( 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 -0.000182 3.106671 23.364111 ( 0.0000, 0.0000, 0.0000) 23 O 3.197559 3.110398 22.626941 ( 0.0000, 0.0000, 0.0000) 24 O 1.236944 4.665187 21.405250 ( 0.0000, 0.0000, 0.0000) 25 O 5.158277 4.665189 21.405100 ( 0.0000, 0.0000, 0.0000) 26 O -0.001645 3.049120 25.861747 ( 0.0000, 0.0000, 0.0000) 27 O 4.497069 4.716650 24.844496 ( 0.0000, 0.0000, 0.0000) 28 O 1.896074 4.716654 24.844295 ( 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 3.197669 6.224429 20.171016 ( 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 -0.000363 6.221144 23.397201 ( 0.0000, 0.0000, 0.0000) 38 O 3.197415 6.221386 22.604927 ( 0.0000, 0.0000, 0.0000) 39 O 1.242415 7.770364 21.414651 ( 0.0000, 0.0000, 0.0000) 40 O 5.152782 7.770451 21.414613 ( 0.0000, 0.0000, 0.0000) 41 O 4.478989 7.746608 24.800888 ( 0.0000, 0.0000, 0.0000) 42 O 1.914881 7.745523 24.799904 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000102 -0.011632 21.397704 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197583 1.506547 21.488704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196827 0.036753 25.011719 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000347 1.549669 24.768234 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000014 3.109905 21.396415 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197614 4.658412 21.430600 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000871 4.590598 24.632165 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000117 6.218775 21.412059 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197492 7.812139 21.476524 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000314 7.834378 24.588476 ( 0.0000, 0.0000, 0.0000) 68 O 3.191782 -0.060219 26.699293 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196996 6.217391 24.552846 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197180 3.190733 24.603598 ( 0.0000, 0.0000, 1.1000) 71 O 1.994943 1.569096 24.761525 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:20:38 -3.26 +inf -511.228467 3 1 +4.7619 iter: 2 13:21:35 -2.91 -2.40 -512.964239 3 1 +4.8694 iter: 3 13:22:32 -3.18 -1.91 -510.951016 3 1 +5.0181 iter: 4 13:23:29 -4.01 -3.34 -510.953086 2 1 +5.0404 iter: 5 13:24:27 -4.25 -3.48 -510.953127 2 1 +5.0493 iter: 6 13:25:24 -4.72 -3.72 -510.953403 2 1 +5.0391 iter: 7 13:26:21 -4.83 -3.72 -510.953219 2 1 +5.0328 iter: 8 13:27:18 -5.56 -3.50 -510.952977 2 1 +5.0303 iter: 9 13:28:15 -6.07 -3.88 -510.952981 2 1 +5.0252 iter: 10 13:29:12 -6.10 -3.94 -510.953132 2 1 +5.0116 iter: 11 13:30:09 -6.17 -3.99 -510.952925 2 1 +5.0070 iter: 12 13:31:06 -6.76 -3.94 -510.953283 2 1 +5.0048 iter: 13 13:32:03 -6.21 -4.01 -510.953054 2 1 +5.0047 Converged after 13 iterations. Dipole moment: (-56.903309, -44.696923, -0.131700) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.007335) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010223) 1 O ( 0.000000, 0.000000, 0.030453) 2 O ( 0.000000, 0.000000, -0.022529) 3 O ( 0.000000, 0.000000, -0.022522) 4 O ( 0.000000, 0.000000, -0.028321) 5 O ( 0.000000, 0.000000, 0.005666) 6 O ( 0.000000, 0.000000, 0.000398) 7 O ( 0.000000, 0.000000, 0.000392) 8 O ( 0.000000, 0.000000, -0.007949) 9 O ( 0.000000, 0.000000, -0.006934) 10 O ( 0.000000, 0.000000, -0.001581) 11 O ( 0.000000, 0.000000, -0.001577) 12 O ( 0.000000, 0.000000, 0.200481) 13 O ( 0.000000, 0.000000, 0.068353) 14 O ( 0.000000, 0.000000, -0.009184) 15 O ( 0.000000, 0.000000, 0.026801) 16 O ( 0.000000, 0.000000, -0.021851) 17 O ( 0.000000, 0.000000, -0.021850) 18 O ( 0.000000, 0.000000, -0.010621) 19 O ( 0.000000, 0.000000, -0.000124) 20 O ( 0.000000, 0.000000, -0.001172) 21 O ( 0.000000, 0.000000, -0.001172) 22 O ( 0.000000, 0.000000, 0.013616) 23 O ( 0.000000, 0.000000, 0.073144) 24 O ( 0.000000, 0.000000, -0.001019) 25 O ( 0.000000, 0.000000, -0.001036) 26 O ( 0.000000, 0.000000, 0.205810) 27 O ( 0.000000, 0.000000, 0.012151) 28 O ( 0.000000, 0.000000, 0.011843) 29 O ( 0.000000, 0.000000, -0.017593) 30 O ( 0.000000, 0.000000, 0.027788) 31 O ( 0.000000, 0.000000, -0.024356) 32 O ( 0.000000, 0.000000, -0.024357) 33 O ( 0.000000, 0.000000, -0.010123) 34 O ( 0.000000, 0.000000, 0.000901) 35 O ( 0.000000, 0.000000, -0.000785) 36 O ( 0.000000, 0.000000, -0.000783) 37 O ( 0.000000, 0.000000, 0.009192) 38 O ( 0.000000, 0.000000, 0.060239) 39 O ( 0.000000, 0.000000, 0.002358) 40 O ( 0.000000, 0.000000, 0.002336) 41 O ( 0.000000, 0.000000, 0.026991) 42 O ( 0.000000, 0.000000, 0.026772) 43 O ( 0.000000, 0.000000, 0.165247) 44 O ( 0.000000, 0.000000, 0.159819) 45 O ( 0.000000, 0.000000, 0.160406) 46 Ru ( 0.000000, 0.000000, -0.336973) 47 Ru ( 0.000000, 0.000000, 0.662679) 48 Ru ( 0.000000, 0.000000, -0.098362) 49 Ru ( 0.000000, 0.000000, 0.074400) 50 Ru ( 0.000000, 0.000000, -0.081734) 51 Ru ( 0.000000, 0.000000, -0.025583) 52 Ru ( 0.000000, 0.000000, -0.051403) 53 Ru ( 0.000000, 0.000000, 1.293512) 54 Ru ( 0.000000, 0.000000, -0.281307) 55 Ru ( 0.000000, 0.000000, 0.626046) 56 Ru ( 0.000000, 0.000000, -0.086817) 57 Ru ( 0.000000, 0.000000, -0.002048) 58 Ru ( 0.000000, 0.000000, -0.034689) 59 Ru ( 0.000000, 0.000000, -0.091414) 60 Ru ( 0.000000, 0.000000, -0.456215) 61 Ru ( 0.000000, 0.000000, -0.329080) 62 Ru ( 0.000000, 0.000000, 0.675089) 63 Ru ( 0.000000, 0.000000, -0.080958) 64 Ru ( 0.000000, 0.000000, 0.005624) 65 Ru ( 0.000000, 0.000000, 0.140174) 66 Ru ( 0.000000, 0.000000, -0.115491) 67 Ru ( 0.000000, 0.000000, -0.277897) 68 O ( 0.000000, 0.000000, -0.052968) 69 Ni ( 0.000000, 0.000000, 1.156858) 70 Ni ( 0.000000, 0.000000, 1.186765) 71 O ( 0.000000, 0.000000, 0.068777) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +389.824269 Potential: -542.364768 External: +0.000000 XC: -381.015089 Entropy (-ST): -0.335698 Local: +22.770382 -------------------------- Free energy: -511.120903 Extrapolated: -510.953054 Dipole-layer corrected work functions: 5.629985, 6.029551 eV Spin contamination: 3.087363 electrons Fermi level: -5.82977 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04940 0.32926 -5.78098 0.09124 0 335 -5.97800 0.31698 -5.71412 0.03002 0 336 -5.94064 0.30060 -5.68002 0.01588 0 337 -5.89000 0.25645 -5.66110 0.01105 1 334 -6.03600 0.32803 -5.78221 0.09289 1 335 -5.95444 0.30789 -5.71744 0.03188 1 336 -5.91707 0.28382 -5.67367 0.01407 1 337 -5.85601 0.20943 -5.58433 0.00244 No gap Forces in eV/Ang: 0 O -0.00003 -0.01214 -0.28712 1 O 0.00004 0.00027 0.42939 2 O -0.47028 -0.01179 -0.67248 3 O 0.47038 -0.01181 -0.67249 4 O 0.00014 -0.00215 0.00954 5 O -0.00006 0.09102 0.16989 6 O 0.01347 0.01349 -0.07643 7 O -0.01346 0.01358 -0.07659 8 O -0.00252 0.05021 -0.05366 9 O 0.00024 0.05937 -0.04012 10 O -0.00030 -0.00725 0.08344 11 O 0.00410 -0.00405 0.08980 12 O -0.00185 -0.11367 0.07979 13 O -0.04007 -0.00293 0.04368 14 O 0.00001 0.00039 -0.31028 15 O 0.00006 0.02948 0.38953 16 O -0.47411 -0.00429 -0.67499 17 O 0.47403 -0.00429 -0.67496 18 O 0.00082 0.00461 -0.00945 19 O 0.00019 -0.17264 0.17375 20 O -0.06731 0.00338 -0.03764 21 O 0.06731 0.00335 -0.03769 22 O -0.00193 0.02082 -0.07243 23 O 0.00039 -0.04204 -0.08637 24 O 0.00029 0.04671 0.07864 25 O 0.00153 0.04597 0.08073 26 O -0.00260 0.00677 0.26601 27 O 0.06360 -0.00805 0.02728 28 O -0.06528 -0.01692 0.03433 29 O 0.00002 0.00102 -0.32415 30 O -0.00001 -0.02785 0.35671 31 O -0.47286 0.01516 -0.67386 32 O 0.47284 0.01514 -0.67384 33 O 0.00008 -0.04326 0.05624 34 O -0.00015 0.03952 0.21136 35 O 0.01550 -0.01583 -0.08262 36 O -0.01552 -0.01582 -0.08276 37 O -0.00163 -0.02725 0.10500 38 O 0.00043 0.06784 -0.00728 39 O -0.00226 -0.06262 0.07031 40 O 0.00095 -0.06252 0.07283 41 O -0.01167 -0.06069 0.05021 42 O 0.01543 -0.06333 0.05551 43 O 0.00005 -0.00385 1.62392 44 O 0.00000 -0.00514 1.64471 45 O -0.00001 0.00927 1.63827 46 Ru 0.00001 -0.00789 1.61224 47 Ru -0.00016 0.01144 -2.52340 48 Ru -0.00003 0.01814 0.33000 49 Ru -0.00003 0.05483 -0.37265 50 Ru 0.00040 0.03874 0.01601 51 Ru -0.00131 -0.00524 0.02167 52 Ru -0.00023 0.05850 0.03857 53 Ru -0.00055 -0.05516 -0.12349 54 Ru -0.00000 0.01597 1.65013 55 Ru 0.00009 0.01390 -2.47411 56 Ru -0.00009 -0.11959 0.49209 57 Ru -0.00009 0.04069 -0.33934 58 Ru -0.00216 0.00373 0.02908 59 Ru -0.00046 -0.01911 -0.03475 60 Ru -0.00164 0.11092 -0.05139 61 Ru 0.00000 -0.00611 1.63776 62 Ru -0.00003 -0.02299 -2.52947 63 Ru 0.00013 0.07931 0.43539 64 Ru 0.00005 -0.08443 -0.35347 65 Ru 0.00014 -0.00326 -0.01420 66 Ru 0.00048 -0.00465 -0.00839 67 Ru -0.00497 -0.05632 0.00645 68 O -0.00186 0.02617 -0.04866 69 Ni 0.00134 0.04826 0.05475 70 Ni -0.00212 -0.03703 0.02620 71 O 0.04504 -0.00311 0.04706 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197665 -0.001220 20.159671 ( 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 -0.000176 -0.000584 23.359341 ( 0.0000, 0.0000, 0.0000) 9 O 3.197344 -0.028802 22.810613 ( 0.0000, 0.0000, 0.0000) 10 O 1.244707 1.542618 21.429924 ( 0.0000, 0.0000, 0.0000) 11 O 5.150680 1.542649 21.430166 ( 0.0000, 0.0000, 0.0000) 12 O -0.000761 0.036185 25.836656 ( 0.0000, 0.0000, 0.0000) 13 O 4.398340 1.569254 24.766446 ( 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 3.197706 3.094020 20.180913 ( 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 -0.000169 3.108427 23.364293 ( 0.0000, 0.0000, 0.0000) 23 O 3.197543 3.108559 22.623183 ( 0.0000, 0.0000, 0.0000) 24 O 1.237313 4.669117 21.411849 ( 0.0000, 0.0000, 0.0000) 25 O 5.157985 4.669072 21.411888 ( 0.0000, 0.0000, 0.0000) 26 O -0.001785 3.047549 25.878412 ( 0.0000, 0.0000, 0.0000) 27 O 4.500109 4.716084 24.846556 ( 0.0000, 0.0000, 0.0000) 28 O 1.892961 4.715304 24.847052 ( 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 3.197694 6.221727 20.173640 ( 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 -0.000463 6.219446 23.405882 ( 0.0000, 0.0000, 0.0000) 38 O 3.197394 6.224517 22.606769 ( 0.0000, 0.0000, 0.0000) 39 O 1.242554 7.766014 21.420269 ( 0.0000, 0.0000, 0.0000) 40 O 5.152575 7.766104 21.420401 ( 0.0000, 0.0000, 0.0000) 41 O 4.478045 7.742369 24.806506 ( 0.0000, 0.0000, 0.0000) 42 O 1.916046 7.741356 24.805957 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000094 -0.010459 21.400199 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197561 1.505943 21.490303 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196925 0.038573 25.012304 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000330 1.549517 24.772013 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000051 3.110207 21.398920 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197605 4.657901 21.430179 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000928 4.594053 24.630723 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000100 6.218834 21.415189 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197502 7.811591 21.476285 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000507 7.832677 24.590758 ( 0.0000, 0.0000, 0.0000) 68 O 3.192299 -0.057656 26.697307 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.197005 6.218903 24.557529 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197045 3.189059 24.604547 ( 0.0000, 0.0000, 1.1000) 71 O 1.996018 1.570222 24.766318 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:34:13 -2.58 +inf -512.101660 3 1 +4.6341 iter: 2 13:35:10 -2.21 -2.06 -523.237313 3 1 +2.4698 iter: 3 13:36:08 -2.45 -1.57 -510.981830 4 1 +4.7690 iter: 4 13:37:05 -3.30 -2.77 -510.958073 3 1 +4.9019 iter: 5 13:38:02 -3.59 -3.05 -510.961617 3 1 +5.0171 iter: 6 13:38:58 -4.21 -3.17 -510.966465 2 1 +5.0963 iter: 7 13:39:55 -4.29 -3.05 -510.962403 3 1 +5.0562 iter: 8 13:40:52 -4.74 -3.20 -510.956777 3 1 +5.0687 iter: 9 13:41:49 -4.93 -3.41 -510.956717 2 1 +5.0759 iter: 10 13:42:46 -5.03 -3.47 -510.956187 2 1 +5.0825 iter: 11 13:43:43 -5.63 -3.52 -510.957158 2 1 +5.0734 iter: 12 13:44:40 -5.68 -3.52 -510.956222 2 1 +5.0721 iter: 13 13:45:37 -5.65 -3.62 -510.956092 2 1 +5.0674 iter: 14 13:46:35 -5.51 -3.67 -510.955818 2 1 +5.0686 iter: 15 13:47:32 -5.52 -3.72 -510.958239 2 1 +5.0513 iter: 16 13:48:28 -5.45 -3.54 -510.955773 2 1 +5.0587 iter: 17 13:49:25 -5.63 -3.89 -510.955774 2 1 +5.0528 iter: 18 13:50:22 -5.87 -3.97 -510.955821 2 1 +5.0437 iter: 19 13:51:19 -6.18 -4.06 -510.956276 2 1 +5.0365 Converged after 19 iterations. Dipole moment: (-56.862338, -44.981755, -0.132898) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.045103) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010119) 1 O ( 0.000000, 0.000000, 0.030515) 2 O ( 0.000000, 0.000000, -0.022419) 3 O ( 0.000000, 0.000000, -0.022413) 4 O ( 0.000000, 0.000000, -0.028362) 5 O ( 0.000000, 0.000000, 0.005785) 6 O ( 0.000000, 0.000000, 0.000473) 7 O ( 0.000000, 0.000000, 0.000471) 8 O ( 0.000000, 0.000000, -0.009072) 9 O ( 0.000000, 0.000000, -0.006375) 10 O ( 0.000000, 0.000000, -0.001399) 11 O ( 0.000000, 0.000000, -0.001403) 12 O ( 0.000000, 0.000000, 0.199834) 13 O ( 0.000000, 0.000000, 0.068716) 14 O ( 0.000000, 0.000000, -0.009351) 15 O ( 0.000000, 0.000000, 0.026880) 16 O ( 0.000000, 0.000000, -0.021782) 17 O ( 0.000000, 0.000000, -0.021782) 18 O ( 0.000000, 0.000000, -0.010403) 19 O ( 0.000000, 0.000000, -0.000441) 20 O ( 0.000000, 0.000000, -0.001135) 21 O ( 0.000000, 0.000000, -0.001137) 22 O ( 0.000000, 0.000000, 0.014821) 23 O ( 0.000000, 0.000000, 0.072493) 24 O ( 0.000000, 0.000000, -0.000599) 25 O ( 0.000000, 0.000000, -0.000613) 26 O ( 0.000000, 0.000000, 0.214376) 27 O ( 0.000000, 0.000000, 0.011758) 28 O ( 0.000000, 0.000000, 0.011484) 29 O ( 0.000000, 0.000000, -0.017427) 30 O ( 0.000000, 0.000000, 0.027790) 31 O ( 0.000000, 0.000000, -0.024255) 32 O ( 0.000000, 0.000000, -0.024256) 33 O ( 0.000000, 0.000000, -0.010383) 34 O ( 0.000000, 0.000000, 0.001147) 35 O ( 0.000000, 0.000000, -0.000743) 36 O ( 0.000000, 0.000000, -0.000741) 37 O ( 0.000000, 0.000000, 0.008230) 38 O ( 0.000000, 0.000000, 0.061028) 39 O ( 0.000000, 0.000000, 0.002801) 40 O ( 0.000000, 0.000000, 0.002777) 41 O ( 0.000000, 0.000000, 0.027229) 42 O ( 0.000000, 0.000000, 0.027066) 43 O ( 0.000000, 0.000000, 0.165046) 44 O ( 0.000000, 0.000000, 0.159390) 45 O ( 0.000000, 0.000000, 0.160406) 46 Ru ( 0.000000, 0.000000, -0.334662) 47 Ru ( 0.000000, 0.000000, 0.661631) 48 Ru ( 0.000000, 0.000000, -0.098304) 49 Ru ( 0.000000, 0.000000, 0.074501) 50 Ru ( 0.000000, 0.000000, -0.082701) 51 Ru ( 0.000000, 0.000000, -0.025962) 52 Ru ( 0.000000, 0.000000, -0.054003) 53 Ru ( 0.000000, 0.000000, 1.304490) 54 Ru ( 0.000000, 0.000000, -0.281991) 55 Ru ( 0.000000, 0.000000, 0.624857) 56 Ru ( 0.000000, 0.000000, -0.085266) 57 Ru ( 0.000000, 0.000000, -0.003401) 58 Ru ( 0.000000, 0.000000, -0.031858) 59 Ru ( 0.000000, 0.000000, -0.093127) 60 Ru ( 0.000000, 0.000000, -0.447362) 61 Ru ( 0.000000, 0.000000, -0.326721) 62 Ru ( 0.000000, 0.000000, 0.675270) 63 Ru ( 0.000000, 0.000000, -0.081361) 64 Ru ( 0.000000, 0.000000, 0.006605) 65 Ru ( 0.000000, 0.000000, 0.145167) 66 Ru ( 0.000000, 0.000000, -0.111627) 67 Ru ( 0.000000, 0.000000, -0.281455) 68 O ( 0.000000, 0.000000, -0.054353) 69 Ni ( 0.000000, 0.000000, 1.153932) 70 Ni ( 0.000000, 0.000000, 1.189509) 71 O ( 0.000000, 0.000000, 0.069091) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +388.620287 Potential: -541.407523 External: +0.000000 XC: -380.792909 Entropy (-ST): -0.334008 Local: +22.790874 -------------------------- Free energy: -511.123280 Extrapolated: -510.956276 Dipole-layer corrected work functions: 5.632820, 6.036020 eV Spin contamination: 3.078083 electrons Fermi level: -5.83442 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05998 0.32971 -5.78351 0.08846 0 335 -5.98845 0.31869 -5.71806 0.02963 0 336 -5.94886 0.30265 -5.68215 0.01514 0 337 -5.89915 0.26164 -5.66638 0.01118 1 334 -6.04485 0.32845 -5.78641 0.09228 1 335 -5.95823 0.30748 -5.72058 0.03102 1 336 -5.92288 0.28479 -5.67623 0.01352 1 337 -5.86144 0.21064 -5.58951 0.00247 No gap Forces in eV/Ang: 0 O -0.00004 -0.01527 -0.29158 1 O 0.00003 0.00262 0.43028 2 O -0.47504 -0.01257 -0.67534 3 O 0.47511 -0.01259 -0.67534 4 O 0.00038 -0.00711 -0.00318 5 O -0.00037 0.09538 0.22754 6 O 0.01183 0.01232 -0.07987 7 O -0.01176 0.01243 -0.08005 8 O 0.00037 -0.00070 0.00819 9 O 0.00032 -0.00613 -0.00676 10 O 0.01301 -0.00559 -0.03126 11 O -0.01414 -0.00523 -0.03152 12 O -0.00048 0.00078 -0.02171 13 O 0.00993 -0.00626 0.00709 14 O 0.00002 0.00508 -0.31388 15 O 0.00000 0.02994 0.38965 16 O -0.47912 -0.00430 -0.67728 17 O 0.47904 -0.00431 -0.67726 18 O 0.00039 0.00631 -0.00588 19 O -0.00014 -0.16862 0.23437 20 O -0.06993 0.00478 -0.04206 21 O 0.06996 0.00476 -0.04204 22 O -0.00171 -0.01410 0.00413 23 O -0.00035 -0.00417 0.01182 24 O 0.00182 -0.00692 -0.00916 25 O -0.00238 -0.00726 -0.00893 26 O -0.00101 -0.03245 -0.01359 27 O 0.00073 -0.01261 -0.00014 28 O -0.00153 -0.01655 0.00104 29 O 0.00002 0.00184 -0.32917 30 O -0.00002 -0.03196 0.35689 31 O -0.48034 0.01624 -0.67721 32 O 0.48034 0.01623 -0.67720 33 O 0.00019 -0.00614 -0.00532 34 O -0.00029 0.03944 0.24113 35 O 0.01113 -0.01947 -0.08080 36 O -0.01112 -0.01945 -0.08084 37 O -0.00063 -0.00519 -0.00086 38 O -0.00037 0.00256 0.01592 39 O -0.00400 -0.00204 0.00239 40 O 0.00457 -0.00246 0.00201 41 O 0.02773 0.00308 -0.00616 42 O -0.02752 0.00294 -0.00691 43 O 0.00005 -0.00215 1.62619 44 O 0.00000 -0.00212 1.64964 45 O -0.00001 0.00545 1.63996 46 Ru 0.00001 -0.00924 1.61536 47 Ru -0.00013 0.01413 -2.53024 48 Ru 0.00004 0.02286 0.32755 49 Ru -0.00005 0.05219 -0.37368 50 Ru 0.00003 -0.05898 0.00865 51 Ru 0.00126 -0.01128 -0.03699 52 Ru 0.00089 0.00400 -0.05532 53 Ru -0.00027 0.04095 0.04965 54 Ru 0.00001 0.01675 1.65202 55 Ru 0.00010 0.01166 -2.48238 56 Ru 0.00006 -0.12049 0.48053 57 Ru -0.00011 0.03608 -0.33780 58 Ru 0.00093 0.04323 0.02279 59 Ru 0.00024 0.01025 0.00689 60 Ru -0.00072 -0.07980 0.07719 61 Ru 0.00001 -0.00583 1.64244 62 Ru -0.00004 -0.02360 -2.53575 63 Ru 0.00015 0.07579 0.44413 64 Ru -0.00006 -0.08147 -0.35080 65 Ru -0.00053 -0.00663 0.01907 66 Ru -0.00045 0.01519 0.01131 67 Ru 0.00258 -0.00017 0.03684 68 O -0.00571 0.00029 0.07119 69 Ni -0.00058 -0.01642 0.01129 70 Ni 0.00040 0.00725 0.00670 71 O -0.01297 -0.00362 0.00503 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197669 -0.001282 20.159679 ( 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 -0.000155 -0.000852 23.359498 ( 0.0000, 0.0000, 0.0000) 9 O 3.197336 -0.028944 22.810645 ( 0.0000, 0.0000, 0.0000) 10 O 1.244845 1.542519 21.429376 ( 0.0000, 0.0000, 0.0000) 11 O 5.150526 1.542552 21.429608 ( 0.0000, 0.0000, 0.0000) 12 O -0.000768 0.036344 25.836624 ( 0.0000, 0.0000, 0.0000) 13 O 4.398443 1.569299 24.766422 ( 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 3.197710 3.094126 20.180971 ( 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 -0.000162 3.108716 23.364641 ( 0.0000, 0.0000, 0.0000) 23 O 3.197539 3.108495 22.623562 ( 0.0000, 0.0000, 0.0000) 24 O 1.237336 4.668817 21.411472 ( 0.0000, 0.0000, 0.0000) 25 O 5.157954 4.668767 21.411519 ( 0.0000, 0.0000, 0.0000) 26 O -0.001800 3.047064 25.878315 ( 0.0000, 0.0000, 0.0000) 27 O 4.500217 4.715680 24.846353 ( 0.0000, 0.0000, 0.0000) 28 O 1.892844 4.714851 24.846865 ( 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 3.197697 6.221657 20.173661 ( 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 -0.000461 6.219490 23.405878 ( 0.0000, 0.0000, 0.0000) 38 O 3.197386 6.224466 22.607065 ( 0.0000, 0.0000, 0.0000) 39 O 1.242535 7.766100 21.420101 ( 0.0000, 0.0000, 0.0000) 40 O 5.152602 7.766187 21.420233 ( 0.0000, 0.0000, 0.0000) 41 O 4.478383 7.742751 24.806190 ( 0.0000, 0.0000, 0.0000) 42 O 1.915714 7.741718 24.805624 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000091 -0.011216 21.400360 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197573 1.505795 21.489963 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196924 0.038815 25.011839 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000343 1.549953 24.772340 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000038 3.110737 21.399352 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197607 4.657991 21.430429 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000935 4.593096 24.632425 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000107 6.218718 21.415245 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197495 7.811724 21.476559 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000471 7.832416 24.591627 ( 0.0000, 0.0000, 0.0000) 68 O 3.192221 -0.057737 26.698341 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196999 6.218850 24.557935 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197052 3.189069 24.604947 ( 0.0000, 0.0000, 1.1000) 71 O 1.995861 1.570304 24.766213 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:53:29 -3.16 +inf -513.113079 3 1 +3.7778 iter: 2 13:54:26 -2.06 -1.94 -534.617891 4 1 +0.6151 iter: 3 13:55:24 -2.31 -1.42 -510.908889 4 1 +4.6293 iter: 4 13:56:21 -3.22 -2.82 -510.906842 2 1 +4.8278 iter: 5 13:57:18 -3.71 -3.06 -510.923119 3 1 +4.9864 iter: 6 13:58:14 -3.68 -3.22 -510.957290 3 1 +5.2693 iter: 7 13:59:11 -4.01 -3.25 -510.956189 2 1 +5.2650 iter: 8 14:00:08 -4.25 -3.45 -510.956100 2 1 +5.2483 iter: 9 14:01:05 -4.70 -3.59 -510.955210 2 1 +5.2455 iter: 10 14:02:02 -5.54 -3.73 -510.955939 2 1 +5.2281 iter: 11 14:02:59 -5.70 -3.68 -510.955123 2 1 +5.2234 iter: 12 14:03:56 -5.94 -3.84 -510.955089 2 1 +5.2086 iter: 13 14:04:52 -5.94 -3.91 -510.955023 2 1 +5.1848 iter: 14 14:05:50 -5.70 -4.01 -510.955932 2 1 +5.1322 iter: 15 14:06:53 -6.36 -4.03 -510.955445 2 1 +5.1412 Converged after 15 iterations. Dipole moment: (-56.863820, -44.913136, -0.135922) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.159956) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.008863) 1 O ( 0.000000, 0.000000, 0.030898) 2 O ( 0.000000, 0.000000, -0.019591) 3 O ( 0.000000, 0.000000, -0.019585) 4 O ( 0.000000, 0.000000, -0.028651) 5 O ( 0.000000, 0.000000, 0.004876) 6 O ( 0.000000, 0.000000, 0.000744) 7 O ( 0.000000, 0.000000, 0.000742) 8 O ( 0.000000, 0.000000, -0.008690) 9 O ( 0.000000, 0.000000, -0.007102) 10 O ( 0.000000, 0.000000, -0.001233) 11 O ( 0.000000, 0.000000, -0.001236) 12 O ( 0.000000, 0.000000, 0.199932) 13 O ( 0.000000, 0.000000, 0.068568) 14 O ( 0.000000, 0.000000, -0.007865) 15 O ( 0.000000, 0.000000, 0.027158) 16 O ( 0.000000, 0.000000, -0.019061) 17 O ( 0.000000, 0.000000, -0.019061) 18 O ( 0.000000, 0.000000, -0.010485) 19 O ( 0.000000, 0.000000, -0.001268) 20 O ( 0.000000, 0.000000, -0.000888) 21 O ( 0.000000, 0.000000, -0.000889) 22 O ( 0.000000, 0.000000, 0.015466) 23 O ( 0.000000, 0.000000, 0.072937) 24 O ( 0.000000, 0.000000, -0.000341) 25 O ( 0.000000, 0.000000, -0.000356) 26 O ( 0.000000, 0.000000, 0.213589) 27 O ( 0.000000, 0.000000, 0.011955) 28 O ( 0.000000, 0.000000, 0.011670) 29 O ( 0.000000, 0.000000, -0.015612) 30 O ( 0.000000, 0.000000, 0.028059) 31 O ( 0.000000, 0.000000, -0.021419) 32 O ( 0.000000, 0.000000, -0.021420) 33 O ( 0.000000, 0.000000, -0.010455) 34 O ( 0.000000, 0.000000, 0.000248) 35 O ( 0.000000, 0.000000, -0.000473) 36 O ( 0.000000, 0.000000, -0.000470) 37 O ( 0.000000, 0.000000, 0.008798) 38 O ( 0.000000, 0.000000, 0.061267) 39 O ( 0.000000, 0.000000, 0.003005) 40 O ( 0.000000, 0.000000, 0.002981) 41 O ( 0.000000, 0.000000, 0.027316) 42 O ( 0.000000, 0.000000, 0.027143) 43 O ( 0.000000, 0.000000, 0.163859) 44 O ( 0.000000, 0.000000, 0.158346) 45 O ( 0.000000, 0.000000, 0.158992) 46 Ru ( 0.000000, 0.000000, -0.300753) 47 Ru ( 0.000000, 0.000000, 0.652275) 48 Ru ( 0.000000, 0.000000, -0.090501) 49 Ru ( 0.000000, 0.000000, 0.067428) 50 Ru ( 0.000000, 0.000000, -0.076884) 51 Ru ( 0.000000, 0.000000, -0.030686) 52 Ru ( 0.000000, 0.000000, -0.053341) 53 Ru ( 0.000000, 0.000000, 1.304759) 54 Ru ( 0.000000, 0.000000, -0.245874) 55 Ru ( 0.000000, 0.000000, 0.614932) 56 Ru ( 0.000000, 0.000000, -0.079083) 57 Ru ( 0.000000, 0.000000, -0.008375) 58 Ru ( 0.000000, 0.000000, -0.029669) 59 Ru ( 0.000000, 0.000000, -0.087806) 60 Ru ( 0.000000, 0.000000, -0.448959) 61 Ru ( 0.000000, 0.000000, -0.290509) 62 Ru ( 0.000000, 0.000000, 0.664646) 63 Ru ( 0.000000, 0.000000, -0.074911) 64 Ru ( 0.000000, 0.000000, -0.001011) 65 Ru ( 0.000000, 0.000000, 0.153088) 66 Ru ( 0.000000, 0.000000, -0.121115) 67 Ru ( 0.000000, 0.000000, -0.283691) 68 O ( 0.000000, 0.000000, -0.053820) 69 Ni ( 0.000000, 0.000000, 1.157619) 70 Ni ( 0.000000, 0.000000, 1.189726) 71 O ( 0.000000, 0.000000, 0.068960) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +388.825858 Potential: -541.651181 External: +0.000000 XC: -380.755147 Entropy (-ST): -0.336070 Local: +22.793059 -------------------------- Free energy: -511.123480 Extrapolated: -510.955445 Dipole-layer corrected work functions: 5.631688, 6.044065 eV Spin contamination: 2.921808 electrons Fermi level: -5.83788 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.06337 0.32971 -5.78820 0.09008 0 335 -5.98961 0.31804 -5.72049 0.02908 0 336 -5.95537 0.30431 -5.68817 0.01590 0 337 -5.90277 0.26182 -5.66962 0.01113 1 334 -6.04779 0.32840 -5.78707 0.08859 1 335 -5.96480 0.30893 -5.72292 0.03040 1 336 -5.92607 0.28456 -5.68228 0.01421 1 337 -5.86576 0.21196 -5.59281 0.00246 No gap Forces in eV/Ang: 0 O -0.00003 -0.01481 -0.28756 1 O 0.00002 0.00085 0.43896 2 O -0.47377 -0.01246 -0.67589 3 O 0.47384 -0.01248 -0.67589 4 O -0.00008 -0.00245 -0.00140 5 O -0.00007 0.09259 0.22938 6 O 0.01128 0.01243 -0.07832 7 O -0.01125 0.01250 -0.07835 8 O 0.00021 -0.01194 -0.00793 9 O 0.00052 -0.02323 0.00417 10 O 0.01858 -0.00113 -0.04076 11 O -0.02196 -0.00193 -0.04218 12 O -0.00053 0.02688 -0.01071 13 O -0.00133 -0.01078 -0.01153 14 O 0.00001 0.00432 -0.30856 15 O 0.00001 0.02982 0.39903 16 O -0.47656 -0.00424 -0.67803 17 O 0.47648 -0.00425 -0.67801 18 O 0.00004 0.00203 0.00339 19 O -0.00006 -0.16898 0.23654 20 O -0.07181 0.00482 -0.03896 21 O 0.07181 0.00481 -0.03890 22 O -0.00231 -0.01056 -0.01459 23 O 0.00024 0.00503 0.04160 24 O -0.00954 -0.03129 -0.02318 25 O 0.00802 -0.03083 -0.02295 26 O -0.00028 0.00154 -0.06828 27 O -0.01060 -0.00942 -0.00246 28 O 0.01010 -0.01097 -0.00266 29 O 0.00004 0.00120 -0.32534 30 O -0.00003 -0.02988 0.36462 31 O -0.48002 0.01609 -0.67792 32 O 0.48001 0.01608 -0.67791 33 O 0.00006 0.00336 -0.01447 34 O -0.00015 0.03987 0.24758 35 O 0.00921 -0.01912 -0.08064 36 O -0.00924 -0.01908 -0.08064 37 O -0.00155 0.02521 -0.05732 38 O 0.00033 -0.01654 0.00929 39 O -0.00926 0.02471 -0.01273 40 O 0.01057 0.02386 -0.01294 41 O 0.04189 0.01895 -0.01314 42 O -0.04422 0.01806 -0.01585 43 O 0.00005 -0.00320 1.59934 44 O -0.00000 -0.00269 1.62376 45 O -0.00001 0.00728 1.61539 46 Ru 0.00001 -0.00891 1.61260 47 Ru -0.00013 0.01497 -2.52071 48 Ru -0.00006 0.02186 0.32734 49 Ru 0.00003 0.05180 -0.36053 50 Ru 0.00003 -0.00738 0.02652 51 Ru 0.00061 -0.00848 0.00722 52 Ru 0.00185 0.02274 0.01065 53 Ru -0.00049 0.00982 0.06437 54 Ru 0.00001 0.01602 1.64820 55 Ru 0.00010 0.01081 -2.47225 56 Ru 0.00002 -0.11959 0.48693 57 Ru -0.00008 0.03497 -0.32836 58 Ru -0.00026 0.00869 0.04140 59 Ru 0.00033 0.01401 -0.00182 60 Ru -0.00103 0.00755 0.06583 61 Ru 0.00001 -0.00540 1.64050 62 Ru -0.00004 -0.02373 -2.52501 63 Ru 0.00014 0.07397 0.44718 64 Ru 0.00001 -0.08138 -0.34223 65 Ru -0.00056 -0.00325 0.03125 66 Ru 0.00005 -0.00595 0.01396 67 Ru -0.00041 -0.03868 0.06287 68 O -0.00950 -0.00627 0.05457 69 Ni 0.00016 -0.01120 0.02823 70 Ni -0.00032 -0.00782 0.01573 71 O -0.00468 -0.00620 -0.01573 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O Ni ORu O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197724 -0.002196 20.159876 ( 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 0.000407 -0.007637 23.360841 ( 0.0000, 0.0000, 0.0000) 9 O 3.197132 -0.033205 22.812489 ( 0.0000, 0.0000, 0.0000) 10 O 1.247999 1.540786 21.415187 ( 0.0000, 0.0000, 0.0000) 11 O 5.146898 1.540790 21.415018 ( 0.0000, 0.0000, 0.0000) 12 O -0.000817 0.044347 25.835794 ( 0.0000, 0.0000, 0.0000) 13 O 4.400130 1.569667 24.763594 ( 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 3.197755 3.096244 20.183472 ( 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 0.000070 3.116624 23.370995 ( 0.0000, 0.0000, 0.0000) 23 O 3.197480 3.108077 22.634036 ( 0.0000, 0.0000, 0.0000) 24 O 1.237439 4.660443 21.400383 ( 0.0000, 0.0000, 0.0000) 25 O 5.157630 4.660327 21.400524 ( 0.0000, 0.0000, 0.0000) 26 O -0.002160 3.035446 25.870149 ( 0.0000, 0.0000, 0.0000) 27 O 4.502057 4.706767 24.841717 ( 0.0000, 0.0000, 0.0000) 28 O 1.890817 4.705296 24.842293 ( 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 3.197744 6.221374 20.173584 ( 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 -0.000362 6.221603 23.399661 ( 0.0000, 0.0000, 0.0000) 38 O 3.197272 6.221719 22.612629 ( 0.0000, 0.0000, 0.0000) 39 O 1.241723 7.769886 21.413632 ( 0.0000, 0.0000, 0.0000) 40 O 5.153630 7.769946 21.413775 ( 0.0000, 0.0000, 0.0000) 41 O 4.486791 7.753947 24.797606 ( 0.0000, 0.0000, 0.0000) 42 O 1.907217 7.752415 24.796511 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000042 -0.025863 21.402418 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197806 1.502920 21.484354 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196837 0.044466 25.004369 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000625 1.557656 24.776651 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000212 3.120512 21.407442 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197646 4.660101 21.435983 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.001080 4.573722 24.667419 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000264 6.216306 21.414506 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197353 7.814134 21.482469 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000258 7.827729 24.608100 ( 0.0000, 0.0000, 0.0000) 68 O 3.190528 -0.060962 26.720146 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196883 6.218493 24.566141 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197206 3.189717 24.614686 ( 0.0000, 0.0000, 1.1000) 71 O 1.992865 1.571601 24.761475 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:09:02 -1.62 +inf -513.825705 4 1 +5.4072 iter: 2 14:09:59 -1.71 -1.87 -544.051940 4 1 +4.5660 iter: 3 14:10:57 -1.97 -1.37 -511.080633 4 1 +4.9094 iter: 4 14:11:54 -2.78 -2.48 -510.953178 3 1 +5.0191 iter: 5 14:12:51 -3.38 -2.75 -510.926017 3 1 +5.0637 iter: 6 14:13:48 -3.34 -2.84 -510.974878 2 1 +5.0911 iter: 7 14:14:44 -3.77 -2.67 -510.906840 3 1 +5.1369 iter: 8 14:15:41 -4.20 -3.03 -510.905741 2 1 +5.1517 iter: 9 14:16:38 -4.27 -3.08 -510.904014 2 1 +5.1628 iter: 10 14:17:35 -4.42 -3.14 -510.904196 2 1 +5.1453 iter: 11 14:18:32 -4.72 -3.19 -510.903798 2 1 +5.1336 iter: 12 14:19:29 -4.93 -3.16 -510.904050 2 1 +5.1203 iter: 13 14:20:26 -4.87 -3.25 -510.901302 2 1 +5.1144 iter: 14 14:21:23 -4.66 -3.32 -510.900134 2 1 +5.1067 iter: 15 14:22:20 -4.77 -3.45 -510.898991 2 1 +5.1097 iter: 16 14:23:17 -5.02 -3.46 -510.899776 2 1 +5.1029 iter: 17 14:24:14 -5.12 -3.55 -510.899031 2 1 +5.1052 iter: 18 14:25:11 -5.25 -3.65 -510.899576 2 1 +5.0988 iter: 19 14:26:08 -5.49 -3.67 -510.899394 2 1 +5.0930 iter: 20 14:27:05 -5.93 -3.70 -510.899825 2 1 +5.0835 iter: 21 14:28:02 -6.19 -3.71 -510.899581 2 1 +5.0815 iter: 22 14:28:59 -6.26 -3.74 -510.899792 2 1 +5.0744 iter: 23 14:29:56 -6.37 -3.77 -510.899708 2 1 +5.0730 iter: 24 14:30:53 -6.35 -3.79 -510.899999 2 1 +5.0670 iter: 25 14:31:50 -6.46 -3.80 -510.899781 2 1 +5.0689 iter: 26 14:32:47 -6.41 -3.85 -510.899944 2 1 +5.0658 iter: 27 14:33:44 -6.21 -3.86 -510.899812 2 1 +5.0665 iter: 28 14:34:41 -6.25 -3.92 -510.899957 2 1 +5.0640 iter: 29 14:35:38 -6.26 -3.91 -510.899647 2 1 +5.0658 iter: 30 14:36:35 -6.40 -4.01 -510.899777 2 1 +5.0637 Converged after 30 iterations. Dipole moment: (-56.906536, -43.560482, -0.127333) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 5.066273) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010157) 1 O ( 0.000000, 0.000000, 0.030437) 2 O ( 0.000000, 0.000000, -0.022766) 3 O ( 0.000000, 0.000000, -0.022757) 4 O ( 0.000000, 0.000000, -0.027318) 5 O ( 0.000000, 0.000000, 0.005992) 6 O ( 0.000000, 0.000000, 0.000314) 7 O ( 0.000000, 0.000000, 0.000311) 8 O ( 0.000000, 0.000000, -0.008112) 9 O ( 0.000000, 0.000000, -0.007723) 10 O ( 0.000000, 0.000000, -0.001457) 11 O ( 0.000000, 0.000000, -0.001435) 12 O ( 0.000000, 0.000000, 0.205288) 13 O ( 0.000000, 0.000000, 0.067844) 14 O ( 0.000000, 0.000000, -0.008547) 15 O ( 0.000000, 0.000000, 0.026762) 16 O ( 0.000000, 0.000000, -0.022031) 17 O ( 0.000000, 0.000000, -0.022032) 18 O ( 0.000000, 0.000000, -0.010780) 19 O ( 0.000000, 0.000000, 0.000579) 20 O ( 0.000000, 0.000000, -0.001181) 21 O ( 0.000000, 0.000000, -0.001175) 22 O ( 0.000000, 0.000000, 0.015304) 23 O ( 0.000000, 0.000000, 0.074442) 24 O ( 0.000000, 0.000000, -0.001421) 25 O ( 0.000000, 0.000000, -0.001453) 26 O ( 0.000000, 0.000000, 0.187633) 27 O ( 0.000000, 0.000000, 0.017599) 28 O ( 0.000000, 0.000000, 0.017165) 29 O ( 0.000000, 0.000000, -0.016718) 30 O ( 0.000000, 0.000000, 0.027660) 31 O ( 0.000000, 0.000000, -0.024112) 32 O ( 0.000000, 0.000000, -0.024117) 33 O ( 0.000000, 0.000000, -0.009662) 34 O ( 0.000000, 0.000000, 0.000884) 35 O ( 0.000000, 0.000000, -0.000904) 36 O ( 0.000000, 0.000000, -0.000894) 37 O ( 0.000000, 0.000000, 0.011701) 38 O ( 0.000000, 0.000000, 0.062999) 39 O ( 0.000000, 0.000000, 0.001503) 40 O ( 0.000000, 0.000000, 0.001475) 41 O ( 0.000000, 0.000000, 0.029908) 42 O ( 0.000000, 0.000000, 0.029472) 43 O ( 0.000000, 0.000000, 0.165449) 44 O ( 0.000000, 0.000000, 0.160759) 45 O ( 0.000000, 0.000000, 0.160244) 46 Ru ( 0.000000, 0.000000, -0.336581) 47 Ru ( 0.000000, 0.000000, 0.664788) 48 Ru ( 0.000000, 0.000000, -0.101519) 49 Ru ( 0.000000, 0.000000, 0.077752) 50 Ru ( 0.000000, 0.000000, -0.092117) 51 Ru ( 0.000000, 0.000000, -0.026368) 52 Ru ( 0.000000, 0.000000, -0.053285) 53 Ru ( 0.000000, 0.000000, 1.275978) 54 Ru ( 0.000000, 0.000000, -0.286479) 55 Ru ( 0.000000, 0.000000, 0.626234) 56 Ru ( 0.000000, 0.000000, -0.088887) 57 Ru ( 0.000000, 0.000000, 0.000112) 58 Ru ( 0.000000, 0.000000, -0.031151) 59 Ru ( 0.000000, 0.000000, -0.080105) 60 Ru ( 0.000000, 0.000000, -0.447605) 61 Ru ( 0.000000, 0.000000, -0.326195) 62 Ru ( 0.000000, 0.000000, 0.676562) 63 Ru ( 0.000000, 0.000000, -0.081937) 64 Ru ( 0.000000, 0.000000, 0.009099) 65 Ru ( 0.000000, 0.000000, 0.135626) 66 Ru ( 0.000000, 0.000000, -0.109639) 67 Ru ( 0.000000, 0.000000, -0.257639) 68 O ( 0.000000, 0.000000, -0.056423) 69 Ni ( 0.000000, 0.000000, 1.199289) 70 Ni ( 0.000000, 0.000000, 1.174993) 71 O ( 0.000000, 0.000000, 0.068625) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +386.847755 Potential: -539.849882 External: +0.000000 XC: -380.518366 Entropy (-ST): -0.335758 Local: +22.788596 -------------------------- Free energy: -511.067655 Extrapolated: -510.899777 Dipole-layer corrected work functions: 5.632196, 6.018513 eV Spin contamination: 3.051651 electrons Fermi level: -5.82535 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.04594 0.32934 -5.77518 0.08942 0 335 -5.97699 0.31801 -5.71331 0.03205 0 336 -5.93781 0.30153 -5.67488 0.01567 0 337 -5.88745 0.25863 -5.65523 0.01074 1 334 -6.02309 0.32707 -5.77170 0.08494 1 335 -5.94835 0.30709 -5.71180 0.03118 1 336 -5.91843 0.28849 -5.66807 0.01375 1 337 -5.85431 0.21362 -5.58446 0.00267 No gap Forces in eV/Ang: 0 O -0.00005 -0.00443 -0.28287 1 O 0.00000 0.00275 0.43215 2 O -0.47196 -0.01237 -0.67938 3 O 0.47212 -0.01240 -0.67939 4 O -0.00119 -0.01507 -0.03993 5 O -0.00029 0.05088 0.23249 6 O 0.00546 0.01490 -0.07931 7 O -0.00540 0.01514 -0.07938 8 O -0.00657 0.04293 0.10068 9 O 0.00307 0.11967 -0.01791 10 O -0.17968 0.01159 0.17776 11 O 0.19768 0.01142 0.18197 12 O 0.00001 -0.07209 0.06417 13 O -0.02409 0.05708 0.02190 14 O -0.00001 -0.00568 -0.30531 15 O -0.00000 0.03258 0.38706 16 O -0.47388 -0.00273 -0.68277 17 O 0.47375 -0.00272 -0.68274 18 O -0.00037 0.00962 -0.03135 19 O 0.00043 -0.15719 0.29602 20 O -0.06809 0.00016 -0.04440 21 O 0.06818 -0.00002 -0.04429 22 O -0.00562 -0.12574 -0.04757 23 O 0.00129 -0.03136 -0.22459 24 O 0.05452 0.17667 0.16202 25 O -0.04608 0.17490 0.16024 26 O -0.00682 0.35167 0.67165 27 O -0.08551 0.01988 0.10157 28 O 0.09272 0.03378 0.09899 29 O 0.00005 -0.00619 -0.32301 30 O -0.00005 -0.02919 0.36327 31 O -0.47556 0.01399 -0.68207 32 O 0.47551 0.01396 -0.68207 33 O -0.00037 0.03499 0.04224 34 O -0.00067 0.04329 0.27159 35 O 0.01600 -0.01652 -0.08428 36 O -0.01585 -0.01637 -0.08418 37 O -0.00063 -0.16418 0.34017 38 O 0.00045 0.07189 -0.02205 39 O 0.07515 -0.13491 0.10323 40 O -0.08568 -0.13275 0.10310 41 O -0.24760 -0.11911 0.09010 42 O 0.25846 -0.11925 0.09476 43 O 0.00008 -0.00084 1.61864 44 O -0.00001 -0.00445 1.64020 45 O -0.00003 0.00617 1.63498 46 Ru -0.00000 -0.00723 1.61511 47 Ru -0.00019 0.01423 -2.53103 48 Ru 0.00008 0.00720 0.32838 49 Ru -0.00010 0.06509 -0.34409 50 Ru -0.00071 0.46927 -0.02177 51 Ru -0.00886 0.10675 0.12585 52 Ru -0.01070 -0.15623 1.07678 53 Ru 0.00074 -0.62234 -0.44968 54 Ru -0.00003 0.01499 1.65500 55 Ru 0.00019 0.00932 -2.48161 56 Ru 0.00001 -0.11401 0.51523 57 Ru -0.00015 0.02271 -0.32372 58 Ru -0.00751 -0.43029 -0.19230 59 Ru -0.00196 -0.10718 -0.04901 60 Ru 0.00082 0.45452 -0.49030 61 Ru 0.00002 -0.00605 1.64149 62 Ru -0.00001 -0.02255 -2.53758 63 Ru 0.00036 0.06990 0.46550 64 Ru -0.00002 -0.06895 -0.34546 65 Ru 0.00244 -0.02360 -0.00562 66 Ru 0.00431 -0.16774 -0.09847 67 Ru -0.01821 0.10136 -0.35832 68 O 0.00096 0.13238 -1.16481 69 Ni 0.00207 0.08214 -0.03573 70 Ni -0.00533 -0.06307 -0.05612 71 O 0.05397 0.03943 0.04419 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ru O O O Ni Ru O O O O Ni Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197676 -0.001430 20.159660 ( 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 -0.000097 -0.001779 23.359801 ( 0.0000, 0.0000, 0.0000) 9 O 3.197316 -0.029425 22.810945 ( 0.0000, 0.0000, 0.0000) 10 O 1.245131 1.542305 21.427856 ( 0.0000, 0.0000, 0.0000) 11 O 5.150192 1.542333 21.428052 ( 0.0000, 0.0000, 0.0000) 12 O -0.000786 0.037197 25.836699 ( 0.0000, 0.0000, 0.0000) 13 O 4.398596 1.569438 24.766180 ( 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 3.197718 3.094375 20.181242 ( 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 -0.000154 3.109544 23.365308 ( 0.0000, 0.0000, 0.0000) 23 O 3.197532 3.108433 22.624767 ( 0.0000, 0.0000, 0.0000) 24 O 1.237372 4.667941 21.410378 ( 0.0000, 0.0000, 0.0000) 25 O 5.157894 4.667883 21.410442 ( 0.0000, 0.0000, 0.0000) 26 O -0.001855 3.045997 25.878158 ( 0.0000, 0.0000, 0.0000) 27 O 4.500373 4.714616 24.846120 ( 0.0000, 0.0000, 0.0000) 28 O 1.892666 4.713692 24.846658 ( 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 3.197703 6.221628 20.173678 ( 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 -0.000461 6.219618 23.405602 ( 0.0000, 0.0000, 0.0000) 38 O 3.197372 6.224190 22.607853 ( 0.0000, 0.0000, 0.0000) 39 O 1.242489 7.766418 21.419531 ( 0.0000, 0.0000, 0.0000) 40 O 5.152668 7.766500 21.419666 ( 0.0000, 0.0000, 0.0000) 41 O 4.479344 7.743905 24.805454 ( 0.0000, 0.0000, 0.0000) 42 O 1.914751 7.742812 24.804830 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000086 -0.012561 21.400805 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197595 1.505505 21.489506 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196913 0.039446 25.012136 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000380 1.550279 24.772823 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000016 3.111542 21.400403 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197611 4.658198 21.431041 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000957 4.591224 24.636256 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000126 6.218382 21.415271 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197483 7.811801 21.477244 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000406 7.831872 24.593430 ( 0.0000, 0.0000, 0.0000) 68 O 3.191983 -0.057939 26.699996 ( 0.0000, 0.0000, 0.0000) 69 Ni 3.196987 6.218805 24.559110 ( 0.0000, 0.0000, 1.1000) 70 Ni 3.197060 3.189043 24.606146 ( 0.0000, 0.0000, 1.1000) 71 O 1.995564 1.570553 24.765767 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:38:44 -1.74 +inf -512.975561 3 1 +4.0575 iter: 2 14:39:41 -1.88 -1.99 -530.279760 4 1 +1.1744 iter: 3 14:40:38 -2.21 -1.45 -511.209538 4 1 +4.5680 iter: 4 14:41:35 -3.02 -2.40 -511.119354 3 1 +4.6889 iter: 5 14:42:32 -3.40 -2.48 -510.946179 3 1 +4.9832 iter: 6 14:43:29 -3.54 -2.81 -510.920148 3 1 +4.9921 iter: 7 14:44:26 -4.24 -2.95 -510.924940 3 1 +5.1597 iter: 8 14:45:23 -3.83 -3.00 -510.940825 3 1 +5.6693 iter: 9 14:46:20 -4.11 -2.98 -510.947261 3 1 +5.5107 iter: 10 14:47:17 -3.87 -3.08 -510.953767 3 1 +5.3196 iter: 11 14:48:14 -4.34 -3.16 -510.956635 2 1 +5.3094 iter: 12 14:49:10 -4.41 -3.17 -510.956787 2 1 +5.2998 iter: 13 14:50:08 -4.88 -3.19 -510.956920 3 1 +5.3024 iter: 14 14:51:05 -4.98 -3.24 -510.956635 3 1 +5.2932 iter: 15 14:52:02 -4.69 -3.29 -510.956364 3 1 +5.2451 iter: 16 14:52:58 -4.58 -3.44 -510.957213 2 1 +5.2308 iter: 17 14:53:56 -5.11 -3.26 -510.955545 2 1 +5.2136 iter: 18 14:54:52 -5.27 -3.57 -510.955314 2 1 +5.1935 iter: 19 14:55:49 -5.17 -3.62 -510.955708 2 1 +5.1457 iter: 20 14:56:46 -5.27 -3.66 -510.956011 2 1 +5.1058 iter: 21 14:57:43 -5.54 -3.66 -510.958676 2 1 +5.0584 iter: 22 14:58:40 -5.61 -3.54 -510.956183 2 1 +5.0977 iter: 23 14:59:37 -5.74 -3.77 -510.956315 2 1 +5.0952 iter: 24 15:00:34 -6.12 -3.83 -510.956379 2 1 +5.0874 iter: 25 15:01:31 -6.27 -3.86 -510.956893 2 1 +5.0544 iter: 26 15:02:28 -5.60 -3.86 -510.957718 2 1 +4.9689 iter: 27 15:03:25 -6.18 -3.77 -510.957283 2 1 +4.9986 iter: 28 15:04:22 -6.41 -3.82 -510.958151 2 1 +4.9892 iter: 29 15:05:19 -6.06 -3.76 -510.957740 2 1 +4.9823 iter: 30 15:06:16 -6.04 -3.85 -510.957079 2 1 +4.9821 iter: 31 15:07:13 -6.64 -3.84 -510.957141 2 1 +4.9844 iter: 32 15:08:10 -6.39 -3.88 -510.957051 2 1 +4.9922 iter: 33 15:09:07 -6.59 -3.87 -510.957294 2 1 +4.9900 iter: 34 15:10:04 -6.64 -3.98 -510.957182 2 1 +4.9961 iter: 35 15:11:01 -6.29 -4.05 -510.957250 2 1 +4.9980 Converged after 35 iterations. Dipole moment: (-56.862933, -44.778979, -0.132802) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 4.987037) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.010685) 1 O ( 0.000000, 0.000000, 0.030361) 2 O ( 0.000000, 0.000000, -0.023773) 3 O ( 0.000000, 0.000000, -0.023767) 4 O ( 0.000000, 0.000000, -0.027999) 5 O ( 0.000000, 0.000000, 0.006043) 6 O ( 0.000000, 0.000000, 0.000402) 7 O ( 0.000000, 0.000000, 0.000401) 8 O ( 0.000000, 0.000000, -0.009026) 9 O ( 0.000000, 0.000000, -0.006477) 10 O ( 0.000000, 0.000000, -0.001418) 11 O ( 0.000000, 0.000000, -0.001420) 12 O ( 0.000000, 0.000000, 0.200294) 13 O ( 0.000000, 0.000000, 0.068508) 14 O ( 0.000000, 0.000000, -0.009646) 15 O ( 0.000000, 0.000000, 0.026706) 16 O ( 0.000000, 0.000000, -0.022952) 17 O ( 0.000000, 0.000000, -0.022952) 18 O ( 0.000000, 0.000000, -0.010379) 19 O ( 0.000000, 0.000000, -0.000047) 20 O ( 0.000000, 0.000000, -0.001185) 21 O ( 0.000000, 0.000000, -0.001185) 22 O ( 0.000000, 0.000000, 0.014676) 23 O ( 0.000000, 0.000000, 0.072826) 24 O ( 0.000000, 0.000000, -0.000643) 25 O ( 0.000000, 0.000000, -0.000660) 26 O ( 0.000000, 0.000000, 0.210805) 27 O ( 0.000000, 0.000000, 0.011689) 28 O ( 0.000000, 0.000000, 0.011394) 29 O ( 0.000000, 0.000000, -0.018148) 30 O ( 0.000000, 0.000000, 0.027627) 31 O ( 0.000000, 0.000000, -0.025714) 32 O ( 0.000000, 0.000000, -0.025716) 33 O ( 0.000000, 0.000000, -0.010174) 34 O ( 0.000000, 0.000000, 0.001406) 35 O ( 0.000000, 0.000000, -0.000829) 36 O ( 0.000000, 0.000000, -0.000825) 37 O ( 0.000000, 0.000000, 0.008580) 38 O ( 0.000000, 0.000000, 0.061177) 39 O ( 0.000000, 0.000000, 0.002733) 40 O ( 0.000000, 0.000000, 0.002708) 41 O ( 0.000000, 0.000000, 0.027635) 42 O ( 0.000000, 0.000000, 0.027434) 43 O ( 0.000000, 0.000000, 0.165453) 44 O ( 0.000000, 0.000000, 0.159980) 45 O ( 0.000000, 0.000000, 0.160764) 46 Ru ( 0.000000, 0.000000, -0.357349) 47 Ru ( 0.000000, 0.000000, 0.665357) 48 Ru ( 0.000000, 0.000000, -0.099848) 49 Ru ( 0.000000, 0.000000, 0.076481) 50 Ru ( 0.000000, 0.000000, -0.083388) 51 Ru ( 0.000000, 0.000000, -0.022810) 52 Ru ( 0.000000, 0.000000, -0.053485) 53 Ru ( 0.000000, 0.000000, 1.304741) 54 Ru ( 0.000000, 0.000000, -0.292130) 55 Ru ( 0.000000, 0.000000, 0.626366) 56 Ru ( 0.000000, 0.000000, -0.086449) 57 Ru ( 0.000000, 0.000000, -0.003648) 58 Ru ( 0.000000, 0.000000, -0.033211) 59 Ru ( 0.000000, 0.000000, -0.092087) 60 Ru ( 0.000000, 0.000000, -0.452698) 61 Ru ( 0.000000, 0.000000, -0.343574) 62 Ru ( 0.000000, 0.000000, 0.680246) 63 Ru ( 0.000000, 0.000000, -0.081740) 64 Ru ( 0.000000, 0.000000, 0.006833) 65 Ru ( 0.000000, 0.000000, 0.147063) 66 Ru ( 0.000000, 0.000000, -0.111325) 67 Ru ( 0.000000, 0.000000, -0.281904) 68 O ( 0.000000, 0.000000, -0.054483) 69 Ni ( 0.000000, 0.000000, 1.158463) 70 Ni ( 0.000000, 0.000000, 1.183452) 71 O ( 0.000000, 0.000000, 0.068948) Energy contributions relative to reference atoms: (reference = -2892377.409877) Kinetic: +388.005014 Potential: -540.847032 External: +0.000000 XC: -380.736824 Entropy (-ST): -0.333619 Local: +22.788401 -------------------------- Free energy: -511.124060 Extrapolated: -510.957250 Dipole-layer corrected work functions: 5.632255, 6.035165 eV Spin contamination: 3.150699 electrons Fermi level: -5.83371 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 334 -6.05786 0.32961 -5.78248 0.08805 0 335 -5.98658 0.31837 -5.71834 0.03017 0 336 -5.94722 0.30212 -5.68266 0.01550 0 337 -5.89701 0.26002 -5.66537 0.01112 1 334 -6.04122 0.32816 -5.78483 0.09113 1 335 -5.95737 0.30741 -5.72057 0.03142 1 336 -5.92222 0.28483 -5.67610 0.01367 1 337 -5.86024 0.20988 -5.58974 0.00251 No gap Forces in eV/Ang: 0 O -0.00003 -0.01429 -0.28791 1 O 0.00002 0.00209 0.43227 2 O -0.46483 -0.01243 -0.67559 3 O 0.46491 -0.01245 -0.67559 4 O -0.00016 -0.00373 -0.00307 5 O -0.00015 0.08935 0.22838 6 O 0.01418 0.01233 -0.08192 7 O -0.01415 0.01243 -0.08197 8 O -0.00057 0.01779 -0.00295 9 O 0.00088 -0.00699 -0.00455 10 O -0.00004 -0.00094 -0.01608 11 O -0.00100 -0.00168 -0.01709 12 O -0.00047 0.00712 0.00229 13 O -0.01074 -0.00696 0.00763 14 O 0.00001 0.00323 -0.31273 15 O -0.00000 0.02978 0.39122 16 O -0.46896 -0.00453 -0.67755 17 O 0.46887 -0.00454 -0.67753 18 O -0.00004 0.00197 -0.00013 19 O -0.00001 -0.16884 0.24066 20 O -0.06723 0.00483 -0.04367 21 O 0.06725 0.00479 -0.04360 22 O -0.00268 -0.04420 -0.01972 23 O 0.00039 0.00236 -0.00074 24 O -0.00369 -0.00556 -0.00025 25 O 0.00328 -0.00523 -0.00038 26 O 0.00010 0.03385 -0.00838 27 O -0.01891 0.00132 0.02015 28 O 0.01848 0.00121 0.01958 29 O 0.00003 0.00134 -0.32735 30 O -0.00003 -0.03063 0.35821 31 O -0.46855 0.01619 -0.67738 32 O 0.46854 0.01618 -0.67738 33 O 0.00002 0.00659 -0.00723 34 O -0.00023 0.03984 0.24641 35 O 0.01393 -0.01908 -0.08400 36 O -0.01393 -0.01903 -0.08399 37 O -0.00126 0.00176 -0.00730 38 O 0.00027 -0.00912 -0.00175 39 O 0.00203 0.00746 -0.00212 40 O -0.00203 0.00707 -0.00242 41 O -0.00280 0.00168 0.01570 42 O 0.00075 0.00050 0.01422 43 O 0.00005 -0.00275 1.62314 44 O 0.00000 -0.00319 1.64701 45 O -0.00002 0.00719 1.63811 46 Ru 0.00001 -0.00790 1.60585 47 Ru -0.00013 0.01402 -2.53201 48 Ru -0.00001 0.02027 0.32318 49 Ru -0.00001 0.05428 -0.37447 50 Ru 0.00010 0.00493 0.01240 51 Ru 0.00029 -0.00496 -0.00397 52 Ru 0.00080 0.00939 0.02648 53 Ru 0.00007 -0.01040 0.03151 54 Ru 0.00001 0.01715 1.64448 55 Ru 0.00012 0.01147 -2.48299 56 Ru 0.00004 -0.11914 0.48065 57 Ru -0.00009 0.03447 -0.34073 58 Ru -0.00043 -0.00290 0.00885 59 Ru 0.00018 0.00081 -0.00343 60 Ru -0.00075 0.00114 0.02244 61 Ru 0.00001 -0.00742 1.63437 62 Ru -0.00003 -0.02338 -2.53732 63 Ru 0.00017 0.07401 0.44131 64 Ru 0.00001 -0.08099 -0.35560 65 Ru -0.00029 -0.00219 0.02325 66 Ru -0.00001 -0.00453 0.00301 67 Ru -0.00027 -0.01881 0.01254 68 O -0.00927 0.00159 -0.02149 69 Ni 0.00020 -0.00513 0.01229 70 Ni -0.00076 -0.00348 0.00387 71 O 0.00890 -0.00504 0.00642 Writing to Ni-BD124-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.276 5.275 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 560.133 560.133 1.0% | Hamiltonian: 23.235 0.015 0.0% | Atomic: 0.020 0.020 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.022 0.022 0.0% | Communicate: 10.822 10.822 0.0% | Hartree integrate/restrict: 0.246 0.246 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.053 2.227 0.0% | Communicate bwd 0: 0.701 0.701 0.0% | Communicate bwd 1: 0.793 0.793 0.0% | Communicate fwd 0: 0.668 0.668 0.0% | Communicate fwd 1: 0.818 0.818 0.0% | fft: 0.393 0.393 0.0% | fft2: 0.452 0.452 0.0% | XC 3D grid: 6.035 6.035 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 12.005 1.037 0.0% | LCAO eigensolver: 2.727 0.004 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.679 1.679 0.0% | Orbital Layouts: 1.033 1.033 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.010 0.010 0.0% | LCAO to grid: 7.005 7.005 0.0% | Set positions (LCAO WFS): 1.237 0.821 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: 0.123 0.123 0.0% | mktci: 0.287 0.287 0.0% | Redistribute: 0.052 0.052 0.0% | SCF-cycle: 55440.032 17.997 0.0% | Davidson: 54482.173 9600.824 16.6% |------| Apply hamiltonian: 1404.470 1404.470 2.4% || Subspace diag: 7781.186 0.607 0.0% | calc_h_matrix: 3167.060 2053.815 3.5% || Apply hamiltonian: 1113.245 1113.245 1.9% || diagonalize: 484.587 484.587 0.8% | rotate_psi: 4128.932 4128.932 7.1% |--| calc. matrices: 22215.918 15155.119 26.2% |---------| Apply hamiltonian: 7060.800 7060.800 12.2% |----| diagonalize: 5277.302 5277.302 9.1% |---| rotate_psi: 8202.474 8202.474 14.2% |-----| Density: 129.526 0.032 0.0% | Atomic density matrices: 16.616 16.616 0.0% | Mix: 7.466 7.466 0.0% | Multipole moments: 1.169 1.169 0.0% | Pseudo density: 104.244 104.214 0.2% | Symmetrize density: 0.030 0.030 0.0% | Hamiltonian: 595.067 0.401 0.0% | Atomic: 0.533 0.525 0.0% | XC Correction: 0.009 0.009 0.0% | Calculate atomic Hamiltonians: 0.563 0.563 0.0% | Communicate: 280.532 280.532 0.5% | Hartree integrate/restrict: 6.197 6.197 0.0% | Poisson: 153.896 55.740 0.1% | Communicate bwd 0: 18.269 18.269 0.0% | Communicate bwd 1: 20.279 20.279 0.0% | Communicate fwd 0: 17.040 17.040 0.0% | Communicate fwd 1: 20.736 20.736 0.0% | fft: 10.115 10.115 0.0% | fft2: 11.718 11.718 0.0% | XC 3D grid: 152.405 152.405 0.3% | vbar: 0.540 0.540 0.0% | Orthonormalize: 215.268 0.044 0.0% | calc_s_matrix: 37.878 37.878 0.1% | inverse-cholesky: 98.162 98.162 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 79.178 79.178 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1832.678 1832.678 3.2% || ------------------------------------------------------------------- Total: 57873.412 100.0% Memory usage: 458.07 MiB Date: Fri Oct 7 15:11:17 2022