___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node421.cluster Date: Fri Aug 26 09:48:13 2022 Arch: x86_64 Pid: 20682 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 80 Input parameters: basis: dzp convergence: {density: 0.0005} h: 0.2 kpts: [3 2 1] maxiter: 1500 mixer: {backend: pulay, beta: 0.02, method: sum, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 LCAO basis set for Ni: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ni.dzp.basis.gz Number of radial functions: 9 Number of spherical harmonics: 27 l=0, rc=8.5156 Bohr: 4s-sz confined orbital l=1, rc=2.9375 Bohr: 3p-sz confined orbital l=1, rc=12.4062 Bohr: 4p-sz confined orbital l=2, rc=4.6875 Bohr: 3d-sz confined orbital l=0, rc=4.9688 Bohr: 4s-dz split-valence wave l=1, rc=2.0781 Bohr: 3p-dz split-valence wave l=1, rc=7.5469 Bohr: 4p-dz split-valence wave l=2, rc=2.9375 Bohr: 3d-dz split-valence wave l=1, rc=8.5156 Bohr: p-type Gaussian polarization Reference energy: -2894420.389061 Spin-polarized calculation. Magnetic moment: 2.200000 Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0005 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: sum Backend: pulay Linear mixing parameter: 0.02 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: 81.72 MiB Calculator: 229.49 MiB Density: 6.39 MiB Arrays: 2.10 MiB Localized functions: 3.94 MiB Mixer: 0.35 MiB Hamiltonian: 1.82 MiB Arrays: 1.56 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 221.28 MiB Arrays psit_nG: 145.20 MiB Eigensolver: 75.02 MiB Projections: 0.51 MiB Projectors: 0.55 MiB Total number of cores used: 80 Parallelization over k-points and spin: 2 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1329 Number of bands in calculation: 413 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 413 bands from LCAO basis set O Ni O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.197924 -0.016855 20.172750 ( 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 -0.008131 0.113684 23.263754 ( 0.0000, 0.0000, 0.0000) 9 O 3.195906 0.007654 22.717561 ( 0.0000, 0.0000, 0.0000) 10 O 1.261052 1.550361 21.349260 ( 0.0000, 0.0000, 0.0000) 11 O 5.135378 1.549748 21.346825 ( 0.0000, 0.0000, 0.0000) 12 O -0.012380 0.044738 25.732846 ( 0.0000, 0.0000, 0.0000) 13 O 4.403695 1.552033 24.652569 ( 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 3.198584 3.120217 20.175452 ( 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 -0.007586 2.990724 23.263461 ( 0.0000, 0.0000, 0.0000) 23 O 3.196614 3.089111 22.709935 ( 0.0000, 0.0000, 0.0000) 24 O 1.244644 4.665693 21.434346 ( 0.0000, 0.0000, 0.0000) 25 O 5.155121 4.667416 21.433323 ( 0.0000, 0.0000, 0.0000) 26 O 4.428787 4.664927 24.627087 ( 0.0000, 0.0000, 0.0000) 27 O 1.947563 4.664835 24.623731 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198616 6.216171 20.180664 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003522 6.214826 23.444826 ( 0.0000, 0.0000, 0.0000) 37 O 3.196711 6.215478 22.712560 ( 0.0000, 0.0000, 0.0000) 38 O 1.245212 7.763780 21.435047 ( 0.0000, 0.0000, 0.0000) 39 O 5.155278 7.763152 21.433217 ( 0.0000, 0.0000, 0.0000) 40 O 4.427108 7.761941 24.633272 ( 0.0000, 0.0000, 0.0000) 41 O 1.944265 7.760912 24.640551 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.001751 -0.004361 21.397811 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.199090 1.549424 21.449293 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185890 -0.029444 24.871086 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.012613 1.551665 24.642331 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.001429 3.108387 21.397352 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.200824 4.661818 21.461671 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187554 3.133701 24.866845 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.003043 6.215482 21.501713 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.201218 7.769416 21.463084 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.186772 6.214298 24.871652 ( 0.0000, 0.0000, 0.0000) 67 O 3.195250 6.191843 26.568842 ( 0.0000, 0.0000, 0.0000) 68 O 3.194358 3.084756 26.557905 ( 0.0000, 0.0000, 0.0000) 69 O 3.195211 0.023346 26.562150 ( 0.0000, 0.0000, 0.0000) 70 O 1.969626 1.550874 24.641331 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.011512 7.840289 24.541430 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.009976 4.587314 24.539126 ( 0.0000, 0.0000, 1.1000) 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 09:50:12 +0.44 +inf -604.237106 2 1 +0.1463 iter: 2 09:51:12 -0.42 -1.12 -633.502612 3 1 +0.0107 iter: 3 09:52:13 -0.89 -1.06 -587.305754 37 1 +0.3752 iter: 4 09:53:13 -0.41 -1.14 -565.407191 38 1 +0.1583 iter: 5 09:54:13 -0.80 -1.31 -572.096484 38 1 +0.0673 iter: 6 09:55:13 -1.36 -1.20 -527.168179 36 1 +1.4481 iter: 7 09:56:14 -1.65 -1.40 -525.849377 4 1 +1.3858 iter: 8 09:57:14 -1.90 -1.42 -522.172758 3 1 +1.3852 iter: 9 09:58:14 -1.68 -1.46 -519.831925 3 1 +1.2333 iter: 10 09:59:14 -1.50 -1.50 -516.751895 3 1 +1.2297 iter: 11 10:00:15 -2.31 -1.56 -516.069659 3 1 +1.4478 iter: 12 10:01:15 -2.46 -1.58 -515.761624 3 1 +1.5277 iter: 13 10:02:16 -2.32 -1.60 -515.346361 3 1 +1.7236 iter: 14 10:03:16 -2.13 -1.66 -515.771420 3 1 +1.5929 iter: 15 10:04:17 -2.38 -1.71 -516.339903 3 1 +1.6589 iter: 16 10:05:17 -2.59 -1.72 -516.139163 3 1 +1.7615 iter: 17 10:06:17 -2.57 -1.78 -517.004073 3 1 +1.6732 iter: 18 10:07:18 -2.31 -1.83 -518.167231 3 1 +1.3173 iter: 19 10:08:19 -2.51 -1.81 -517.071504 3 1 +1.7392 iter: 20 10:09:19 -2.77 -1.96 -516.890760 3 1 +1.8768 iter: 21 10:10:19 -2.69 -2.01 -516.578446 3 1 +1.9056 iter: 22 10:11:20 -2.28 -2.03 -516.498889 3 1 +1.7606 iter: 23 10:12:20 -2.36 -2.07 -517.157122 3 1 +1.5128 iter: 24 10:13:20 -2.62 -1.88 -515.427404 3 1 +1.8676 iter: 25 10:14:21 -3.25 -2.54 -515.419537 3 1 +1.9230 iter: 26 10:15:21 -3.91 -2.56 -515.389143 2 1 +1.9090 iter: 27 10:16:21 -4.21 -2.58 -515.380222 3 1 +1.9205 iter: 28 10:17:21 -4.16 -2.63 -515.360209 3 1 +1.9160 iter: 29 10:18:21 -4.24 -2.66 -515.353339 3 1 +1.9319 iter: 30 10:19:21 -4.22 -2.74 -515.341366 3 1 +1.9295 iter: 31 10:20:22 -4.18 -2.78 -515.346755 3 1 +1.9589 iter: 32 10:21:22 -4.50 -2.88 -515.343451 2 1 +1.9669 iter: 33 10:22:22 -4.31 -2.92 -515.354384 3 1 +1.9951 iter: 34 10:23:22 -4.21 -2.98 -515.349145 3 1 +2.0036 iter: 35 10:24:22 -4.33 -3.15 -515.359360 3 1 +2.0236 iter: 36 10:25:22 -4.39 -3.13 -515.357452 3 1 +2.0300 iter: 37 10:26:22 -4.55 -3.27 -515.362600 2 1 +2.0413 iter: 38 10:27:22 -4.75 -3.24 -515.361344 2 1 +2.0436 iter: 39 10:28:23 -4.88 -3.23 -515.364843 2 1 +2.0528 iter: 40 10:29:23 -5.17 -3.24 -515.363252 2 1 +2.0542 iter: 41 10:30:23 -5.31 -3.25 -515.365443 2 1 +2.0625 iter: 42 10:31:24 -5.59 -3.27 -515.364026 2 1 +2.0640 iter: 43 10:32:24 -5.70 -3.29 -515.365937 2 1 +2.0716 iter: 44 10:33:24 -5.65 -3.30 -515.364334 2 1 +2.0746 iter: 45 10:34:24 -5.71 -3.33 -515.365129 2 1 +2.0810 iter: 46 10:35:24 -5.56 -3.35 -515.363571 2 1 +2.0860 iter: 47 10:36:24 -5.55 -3.38 -515.365129 2 1 +2.0954 iter: 48 10:37:24 -5.49 -3.42 -515.363907 2 1 +2.1028 iter: 49 10:38:25 -5.25 -3.47 -515.365449 2 1 +2.1178 iter: 50 10:39:25 -5.27 -3.57 -515.364589 2 1 +2.1266 iter: 51 10:40:25 -5.34 -3.61 -515.367148 2 1 +2.1416 iter: 52 10:41:25 -5.45 -3.69 -515.365874 2 1 +2.1473 iter: 53 10:42:26 -5.59 -3.71 -515.366960 2 1 +2.1561 iter: 54 10:43:26 -5.79 -3.73 -515.366205 2 1 +2.1591 iter: 55 10:44:27 -6.02 -3.72 -515.367319 2 1 +2.1641 iter: 56 10:45:27 -6.27 -3.74 -515.366459 2 1 +2.1643 iter: 57 10:46:28 -6.48 -3.75 -515.366926 2 1 +2.1665 iter: 58 10:47:28 -6.57 -3.78 -515.366564 2 1 +2.1670 iter: 59 10:48:28 -6.69 -3.79 -515.367114 2 1 +2.1691 iter: 60 10:49:28 -6.80 -3.81 -515.366633 2 1 +2.1689 iter: 61 10:50:29 -6.74 -3.82 -515.367053 2 1 +2.1708 iter: 62 10:51:29 -6.63 -3.85 -515.366921 2 1 +2.1720 iter: 63 10:52:29 -6.56 -3.88 -515.367588 2 1 +2.1751 iter: 64 10:53:31 -6.56 -3.91 -515.367107 2 1 +2.1753 iter: 65 10:54:32 -6.43 -3.95 -515.367905 2 1 +2.1791 iter: 66 10:55:32 -6.20 -4.00 -515.368065 2 1 +2.1822 iter: 67 10:56:32 -6.18 -4.08 -515.369081 2 1 +2.1867 iter: 68 10:57:33 -6.26 -4.08 -515.368603 2 1 +2.1867 iter: 69 10:58:33 -6.38 -4.11 -515.369520 2 1 +2.1894 iter: 70 10:59:33 -6.37 -4.14 -515.369684 2 1 +2.1907 iter: 71 11:00:34 -6.55 -4.15 -515.370254 2 1 +2.1918 iter: 72 11:01:34 -6.77 -4.15 -515.369974 2 1 +2.1904 iter: 73 11:02:34 -6.98 -4.16 -515.370438 2 1 +2.1907 iter: 74 11:03:34 -7.07 -4.19 -515.370448 2 1 +2.1902 iter: 75 11:04:35 -7.20 -4.21 -515.370711 2 1 +2.1903 iter: 76 11:05:35 -7.33 -4.23 -515.370582 2 1 +2.1892 iter: 77 11:06:35 -7.41 -4.24 -515.370865 2 1 +2.1893 Converged after 77 iterations. Dipole moment: (-50.237007, -57.810212, -0.212182) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 2.175253) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001325) 1 O ( 0.000000, 0.000000, 0.001202) 2 O ( 0.000000, 0.000000, 0.000129) 3 O ( 0.000000, 0.000000, 0.000141) 4 O ( 0.000000, 0.000000, -0.001279) 5 O ( 0.000000, 0.000000, 0.000485) 6 O ( 0.000000, 0.000000, 0.000068) 7 O ( 0.000000, 0.000000, 0.000024) 8 O ( 0.000000, 0.000000, 0.086737) 9 O ( 0.000000, 0.000000, 0.007659) 10 O ( 0.000000, 0.000000, 0.000244) 11 O ( 0.000000, 0.000000, 0.000712) 12 O ( 0.000000, 0.000000, 0.026983) 13 O ( 0.000000, 0.000000, -0.000663) 14 O ( 0.000000, 0.000000, 0.002443) 15 O ( 0.000000, 0.000000, 0.001373) 16 O ( 0.000000, 0.000000, 0.000179) 17 O ( 0.000000, 0.000000, 0.000184) 18 O ( 0.000000, 0.000000, -0.000860) 19 O ( 0.000000, 0.000000, -0.000534) 20 O ( 0.000000, 0.000000, -0.000502) 21 O ( 0.000000, 0.000000, -0.000534) 22 O ( 0.000000, 0.000000, 0.047645) 23 O ( 0.000000, 0.000000, 0.008425) 24 O ( 0.000000, 0.000000, 0.000279) 25 O ( 0.000000, 0.000000, 0.000534) 26 O ( 0.000000, 0.000000, 0.032709) 27 O ( 0.000000, 0.000000, 0.032515) 28 O ( 0.000000, 0.000000, 0.000551) 29 O ( 0.000000, 0.000000, 0.000578) 30 O ( 0.000000, 0.000000, -0.000281) 31 O ( 0.000000, 0.000000, -0.000284) 32 O ( 0.000000, 0.000000, 0.000433) 33 O ( 0.000000, 0.000000, -0.003571) 34 O ( 0.000000, 0.000000, -0.000388) 35 O ( 0.000000, 0.000000, -0.000426) 36 O ( 0.000000, 0.000000, 0.086697) 37 O ( 0.000000, 0.000000, 0.016890) 38 O ( 0.000000, 0.000000, -0.002005) 39 O ( 0.000000, 0.000000, -0.001622) 40 O ( 0.000000, 0.000000, 0.016837) 41 O ( 0.000000, 0.000000, 0.017218) 42 O ( 0.000000, 0.000000, -0.001184) 43 O ( 0.000000, 0.000000, -0.000718) 44 O ( 0.000000, 0.000000, -0.004664) 45 Ru ( 0.000000, 0.000000, -0.003119) 46 Ru ( 0.000000, 0.000000, 0.010235) 47 Ru ( 0.000000, 0.000000, -0.005063) 48 Ru ( 0.000000, 0.000000, 0.003830) 49 Ru ( 0.000000, 0.000000, -0.020072) 50 Ru ( 0.000000, 0.000000, 0.068985) 51 Ru ( 0.000000, 0.000000, 0.002103) 52 Ru ( 0.000000, 0.000000, 0.046354) 53 Ru ( 0.000000, 0.000000, 0.013267) 54 Ru ( 0.000000, 0.000000, -0.004669) 55 Ru ( 0.000000, 0.000000, -0.013966) 56 Ru ( 0.000000, 0.000000, -0.001300) 57 Ru ( 0.000000, 0.000000, -0.114311) 58 Ru ( 0.000000, 0.000000, 0.132812) 59 Ru ( 0.000000, 0.000000, -0.022996) 60 Ru ( 0.000000, 0.000000, -0.004524) 61 Ru ( 0.000000, 0.000000, -0.011090) 62 Ru ( 0.000000, 0.000000, -0.011561) 63 Ru ( 0.000000, 0.000000, -0.001834) 64 Ru ( 0.000000, 0.000000, -0.040624) 65 Ru ( 0.000000, 0.000000, 0.038050) 66 Ru ( 0.000000, 0.000000, -0.056973) 67 O ( 0.000000, 0.000000, -0.052780) 68 O ( 0.000000, 0.000000, -0.027107) 69 O ( 0.000000, 0.000000, -0.009893) 70 O ( 0.000000, 0.000000, -0.000575) 71 Ni ( 0.000000, 0.000000, 0.767428) 72 Ni ( 0.000000, 0.000000, 1.007084) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +391.614849 Potential: -547.327069 External: +0.000000 XC: -382.232422 Entropy (-ST): -1.782866 Local: +23.465210 -------------------------- Free energy: -516.262298 Extrapolated: -515.370865 Dipole-layer corrected work functions: 5.683080, 6.326822 eV Spin contamination: 0.650900 electrons Fermi level: -6.00495 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.12531 0.25639 -6.00452 0.16631 0 338 -6.07883 0.22558 -5.99239 0.15621 0 339 -6.04693 0.20114 -5.95940 0.12935 0 340 -6.01780 0.17736 -5.89375 0.08250 1 337 -6.10352 0.24274 -6.03133 0.18852 1 338 -6.08595 0.23070 -5.99539 0.15870 1 339 -6.05810 0.20994 -5.91928 0.09934 1 340 -6.01075 0.17150 -5.89545 0.08356 No gap Forces in eV/Ang: 0 O 0.00099 0.00685 -0.33866 1 O 0.00099 -0.00541 0.49368 2 O -0.45823 -0.00324 -0.67591 3 O 0.45796 -0.00314 -0.67593 4 O 0.00376 0.01118 0.01400 5 O 0.00765 -0.25832 0.14033 6 O -0.03143 0.00576 -0.03089 7 O 0.03317 0.00620 -0.02762 8 O -0.04059 -0.11248 0.36605 9 O -0.00060 -0.01502 -0.06722 10 O -0.05558 0.04395 -0.01576 11 O 0.05685 0.04660 -0.01839 12 O -0.00474 0.39252 -0.07126 13 O 0.35611 0.23360 0.25620 14 O 0.00086 -0.02192 -0.36499 15 O 0.00058 0.00550 0.46594 16 O -0.45542 -0.00162 -0.67647 17 O 0.45507 -0.00184 -0.67639 18 O 0.00297 -0.02886 0.03611 19 O 0.00720 -0.04589 0.05596 20 O -0.02429 -0.00980 -0.05398 21 O 0.02566 -0.00916 -0.05158 22 O -0.02465 -0.03902 1.67504 23 O -0.00112 0.00654 0.09413 24 O -0.01400 0.01253 -0.02415 25 O 0.00064 0.01028 -0.01664 26 O 0.37229 -0.18980 0.34525 27 O -0.34879 -0.18324 0.31848 28 O 0.00068 -0.04196 -0.40264 29 O 0.00066 0.00640 0.48027 30 O -0.45564 0.00349 -0.67525 31 O 0.45534 0.00359 -0.67534 32 O 0.00528 0.02011 0.03398 33 O 0.01149 0.03801 0.78751 34 O -0.02228 -0.00135 -0.04701 35 O 0.02318 -0.00232 -0.04515 36 O -0.00016 0.48255 -0.32865 37 O -0.00186 -0.01589 0.06442 38 O 0.04999 -0.01900 0.00681 39 O -0.06731 -0.02050 0.01935 40 O 0.01021 0.02155 0.00533 41 O -0.02412 0.03100 -0.01196 42 O 0.00011 -0.00059 1.40955 43 O 0.00031 0.00516 1.40195 44 O -0.00010 -0.00445 1.40848 45 Ru 0.00050 0.00352 1.63428 46 Ru -0.00005 0.00266 -2.37382 47 Ru -0.00337 -0.04181 0.38821 48 Ru -0.00603 0.07381 -0.46501 49 Ru -0.00637 0.76472 -0.15353 50 Ru -0.00239 -0.03356 0.01440 51 Ru 0.00071 -0.03616 -0.08191 52 Ru 0.01094 -1.42642 -1.25765 53 Ru 0.00042 0.00441 1.64219 54 Ru 0.00023 -0.00174 -2.36489 55 Ru -0.00182 0.00636 0.41294 56 Ru -0.00564 0.19783 -0.26152 57 Ru -0.00922 0.04945 -0.32664 58 Ru -0.01150 0.01350 -0.01711 59 Ru 0.00101 0.08820 -0.60308 60 Ru 0.00049 -0.00822 1.65447 61 Ru 0.00016 -0.00212 -2.36530 62 Ru -0.00261 0.01905 0.43534 63 Ru -0.00625 -0.17385 -0.26626 64 Ru -0.01517 -0.09131 0.11297 65 Ru -0.00892 -0.02691 -0.00947 66 Ru 0.00930 -0.01193 -0.17975 67 O -0.00098 -0.01668 0.11279 68 O -0.00881 -0.04057 0.45242 69 O -0.00969 0.01417 0.15353 70 O -0.34535 0.21851 0.26045 71 Ni 0.00832 -0.03320 0.10398 72 Ni 0.00239 -0.04554 -1.26732 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.197978 -0.016695 20.172950 ( 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 -0.008710 0.112077 23.268983 ( 0.0000, 0.0000, 0.0000) 9 O 3.195897 0.007439 22.716601 ( 0.0000, 0.0000, 0.0000) 10 O 1.260258 1.550989 21.349035 ( 0.0000, 0.0000, 0.0000) 11 O 5.136190 1.550413 21.346562 ( 0.0000, 0.0000, 0.0000) 12 O -0.012448 0.050346 25.731828 ( 0.0000, 0.0000, 0.0000) 13 O 4.408782 1.555370 24.656229 ( 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 3.198627 3.119804 20.175968 ( 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 -0.007938 2.990166 23.287390 ( 0.0000, 0.0000, 0.0000) 23 O 3.196598 3.089205 22.711280 ( 0.0000, 0.0000, 0.0000) 24 O 1.244444 4.665872 21.434001 ( 0.0000, 0.0000, 0.0000) 25 O 5.155130 4.667562 21.433085 ( 0.0000, 0.0000, 0.0000) 26 O 4.434105 4.662216 24.632019 ( 0.0000, 0.0000, 0.0000) 27 O 1.942580 4.662218 24.628281 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198692 6.216458 20.181149 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003524 6.221720 23.440131 ( 0.0000, 0.0000, 0.0000) 37 O 3.196684 6.215251 22.713480 ( 0.0000, 0.0000, 0.0000) 38 O 1.245926 7.763509 21.435144 ( 0.0000, 0.0000, 0.0000) 39 O 5.154317 7.762859 21.433494 ( 0.0000, 0.0000, 0.0000) 40 O 4.427254 7.762249 24.633348 ( 0.0000, 0.0000, 0.0000) 41 O 1.943921 7.761355 24.640380 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.001659 0.006564 21.395618 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.199056 1.548945 21.449499 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185900 -0.029960 24.869916 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.012457 1.531288 24.624365 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.001297 3.109093 21.392686 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.200660 4.662011 21.461427 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187568 3.134961 24.858230 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.002826 6.214177 21.503326 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.201091 7.769031 21.462949 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.186905 6.214127 24.869084 ( 0.0000, 0.0000, 0.0000) 67 O 3.195237 6.191604 26.570453 ( 0.0000, 0.0000, 0.0000) 68 O 3.194232 3.084176 26.564369 ( 0.0000, 0.0000, 0.0000) 69 O 3.195072 0.023548 26.564343 ( 0.0000, 0.0000, 0.0000) 70 O 1.964692 1.553995 24.645052 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.011393 7.839815 24.542915 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.009942 4.586664 24.521021 ( 0.0000, 0.0000, 1.1000) 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 11:08:53 -2.05 +inf -515.622632 3 1 +2.1044 iter: 2 11:09:53 -2.93 -2.68 -515.592311 3 1 +2.1385 iter: 3 11:10:54 -3.35 -2.72 -515.754599 2 1 +1.8355 iter: 4 11:11:54 -3.57 -2.32 -515.520536 3 1 +2.0878 iter: 5 11:12:55 -4.17 -3.17 -515.519018 3 1 +2.1421 iter: 6 11:13:55 -4.77 -3.13 -515.510408 2 1 +2.1352 iter: 7 11:14:56 -5.01 -3.21 -515.514845 2 1 +2.1559 iter: 8 11:15:56 -4.72 -3.24 -515.504462 3 1 +2.1331 iter: 9 11:16:57 -4.93 -3.34 -515.507222 2 1 +2.1371 iter: 10 11:17:57 -5.04 -3.46 -515.505780 2 1 +2.1320 iter: 11 11:18:58 -5.02 -3.48 -515.510411 2 1 +2.1442 iter: 12 11:19:58 -5.23 -3.46 -515.506662 2 1 +2.1336 iter: 13 11:20:59 -5.29 -3.61 -515.508241 2 1 +2.1341 iter: 14 11:21:59 -5.01 -3.62 -515.507162 2 1 +2.1249 iter: 15 11:22:59 -5.21 -3.77 -515.508345 2 1 +2.1229 iter: 16 11:24:00 -5.56 -3.76 -515.506048 2 1 +2.1083 iter: 17 11:25:00 -5.66 -3.66 -515.507938 2 1 +2.1091 iter: 18 11:26:00 -5.98 -3.88 -515.507781 2 1 +2.1052 iter: 19 11:27:00 -6.08 -3.89 -515.508757 2 1 +2.1047 iter: 20 11:28:00 -6.43 -3.93 -515.507945 2 1 +2.0990 iter: 21 11:29:01 -6.57 -3.92 -515.508967 2 1 +2.0992 iter: 22 11:30:01 -6.42 -3.96 -515.508841 2 1 +2.0955 iter: 23 11:31:01 -6.32 -4.04 -515.509266 2 1 +2.0929 iter: 24 11:32:02 -6.43 -4.02 -515.508168 2 1 +2.0842 iter: 25 11:33:02 -6.53 -3.98 -515.509092 2 1 +2.0823 iter: 26 11:34:02 -6.26 -4.14 -515.509050 2 1 +2.0764 iter: 27 11:35:02 -6.09 -4.19 -515.509384 2 1 +2.0700 iter: 28 11:36:03 -6.17 -4.26 -515.508607 2 1 +2.0588 iter: 29 11:37:03 -6.42 -4.05 -515.509760 2 1 +2.0564 iter: 30 11:38:04 -6.38 -4.26 -515.509682 2 1 +2.0491 iter: 31 11:39:04 -6.35 -4.27 -515.509815 2 1 +2.0420 iter: 32 11:40:04 -6.60 -4.28 -515.509519 2 1 +2.0333 iter: 33 11:41:05 -6.84 -4.17 -515.510288 2 1 +2.0316 iter: 34 11:42:05 -6.88 -4.27 -515.510131 2 1 +2.0254 iter: 35 11:43:05 -6.87 -4.32 -515.510218 2 1 +2.0198 iter: 36 11:44:06 -6.97 -4.34 -515.510145 2 1 +2.0125 iter: 37 11:45:07 -7.08 -4.28 -515.510680 2 1 +2.0104 iter: 38 11:46:07 -7.09 -4.31 -515.510570 2 1 +2.0037 iter: 39 11:47:08 -6.80 -4.40 -515.510822 2 1 +1.9956 iter: 40 11:48:08 -6.75 -4.42 -515.510871 2 1 +1.9865 iter: 41 11:49:08 -6.83 -4.45 -515.511394 2 1 +1.9799 iter: 42 11:50:09 -6.86 -4.36 -515.511308 2 1 +1.9704 iter: 43 11:51:09 -6.82 -4.51 -515.511598 2 1 +1.9614 iter: 44 11:52:09 -6.76 -4.49 -515.511763 2 1 +1.9510 iter: 45 11:53:10 -6.82 -4.55 -515.512036 2 1 +1.9429 iter: 46 11:54:10 -6.98 -4.50 -515.511914 2 1 +1.9352 iter: 47 11:55:11 -7.04 -4.59 -515.512229 2 1 +1.9279 iter: 48 11:56:11 -7.09 -4.59 -515.512328 2 1 +1.9217 iter: 49 11:57:11 -7.10 -4.60 -515.512598 2 1 +1.9130 iter: 50 11:58:11 -6.95 -4.63 -515.512214 2 1 +1.9004 iter: 51 11:59:12 -6.98 -4.41 -515.512944 2 1 +1.8961 iter: 52 12:00:12 -6.98 -4.56 -515.513129 2 1 +1.8859 iter: 53 12:01:12 -6.85 -4.69 -515.513236 2 1 +1.8731 iter: 54 12:02:12 -6.81 -4.75 -515.513501 2 1 +1.8615 iter: 55 12:03:12 -6.75 -4.76 -515.513685 2 1 +1.8443 iter: 56 12:04:12 -6.73 -4.73 -515.513933 2 1 +1.8351 iter: 57 12:05:12 -6.78 -4.77 -515.514104 2 1 +1.8241 iter: 58 12:06:12 -6.72 -4.80 -515.514508 2 1 +1.8064 iter: 59 12:07:14 -6.56 -4.84 -515.514702 2 1 +1.7893 iter: 60 12:08:14 -6.69 -4.80 -515.514927 2 1 +1.7796 iter: 61 12:09:14 -6.91 -4.83 -515.514831 2 1 +1.7781 iter: 62 12:10:14 -6.96 -4.81 -515.515179 2 1 +1.7636 iter: 63 12:11:15 -6.96 -4.81 -515.515105 2 1 +1.7568 iter: 64 12:12:15 -7.06 -4.69 -515.515162 2 1 +1.7502 iter: 65 12:13:15 -7.15 -4.65 -515.515399 2 1 +1.7394 iter: 66 12:14:16 -7.24 -4.65 -515.515344 2 1 +1.7374 iter: 67 12:15:16 -7.16 -4.63 -515.515599 2 1 +1.7441 iter: 68 12:16:16 -6.67 -4.51 -515.515932 2 1 +1.7195 iter: 69 12:17:17 -6.87 -4.82 -515.515940 2 1 +1.7167 iter: 70 12:18:17 -7.24 -4.85 -515.515925 2 1 +1.7183 iter: 71 12:19:18 -7.26 -4.89 -515.516137 2 1 +1.7056 iter: 72 12:20:18 -7.23 -4.84 -515.516227 2 1 +1.7074 iter: 73 12:21:18 -7.09 -4.90 -515.516538 2 1 +1.6922 iter: 74 12:22:19 -6.93 -4.99 -515.516738 2 1 +1.6823 iter: 75 12:23:19 -7.03 -5.03 -515.516900 2 1 +1.6739 iter: 76 12:24:19 -7.27 -5.04 -515.516775 2 1 +1.6740 iter: 77 12:25:19 -7.51 -4.98 -515.516806 2 1 +1.6667 Converged after 77 iterations. Dipole moment: (-50.161538, -58.812487, -0.227976) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 1.715348) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.001502) 1 O ( 0.000000, 0.000000, -0.001916) 2 O ( 0.000000, 0.000000, 0.000442) 3 O ( 0.000000, 0.000000, 0.000459) 4 O ( 0.000000, 0.000000, -0.003181) 5 O ( 0.000000, 0.000000, 0.000129) 6 O ( 0.000000, 0.000000, -0.000191) 7 O ( 0.000000, 0.000000, -0.000255) 8 O ( 0.000000, 0.000000, 0.093013) 9 O ( 0.000000, 0.000000, 0.012482) 10 O ( 0.000000, 0.000000, -0.000343) 11 O ( 0.000000, 0.000000, 0.000141) 12 O ( 0.000000, 0.000000, 0.012228) 13 O ( 0.000000, 0.000000, 0.001803) 14 O ( 0.000000, 0.000000, 0.004013) 15 O ( 0.000000, 0.000000, -0.001962) 16 O ( 0.000000, 0.000000, 0.000883) 17 O ( 0.000000, 0.000000, 0.000893) 18 O ( 0.000000, 0.000000, -0.001050) 19 O ( 0.000000, 0.000000, -0.000715) 20 O ( 0.000000, 0.000000, -0.000768) 21 O ( 0.000000, 0.000000, -0.000810) 22 O ( 0.000000, 0.000000, 0.051760) 23 O ( 0.000000, 0.000000, 0.021171) 24 O ( 0.000000, 0.000000, 0.000279) 25 O ( 0.000000, 0.000000, 0.000519) 26 O ( 0.000000, 0.000000, 0.039842) 27 O ( 0.000000, 0.000000, 0.039639) 28 O ( 0.000000, 0.000000, 0.000866) 29 O ( 0.000000, 0.000000, -0.002632) 30 O ( 0.000000, 0.000000, -0.000107) 31 O ( 0.000000, 0.000000, -0.000106) 32 O ( 0.000000, 0.000000, -0.000370) 33 O ( 0.000000, 0.000000, -0.004588) 34 O ( 0.000000, 0.000000, -0.000562) 35 O ( 0.000000, 0.000000, -0.000620) 36 O ( 0.000000, 0.000000, 0.098437) 37 O ( 0.000000, 0.000000, 0.027656) 38 O ( 0.000000, 0.000000, -0.001931) 39 O ( 0.000000, 0.000000, -0.001541) 40 O ( 0.000000, 0.000000, 0.019657) 41 O ( 0.000000, 0.000000, 0.020128) 42 O ( 0.000000, 0.000000, -0.017787) 43 O ( 0.000000, 0.000000, -0.014551) 44 O ( 0.000000, 0.000000, -0.031320) 45 Ru ( 0.000000, 0.000000, -0.005578) 46 Ru ( 0.000000, 0.000000, 0.006424) 47 Ru ( 0.000000, 0.000000, -0.006269) 48 Ru ( 0.000000, 0.000000, 0.006124) 49 Ru ( 0.000000, 0.000000, -0.006101) 50 Ru ( 0.000000, 0.000000, 0.101206) 51 Ru ( 0.000000, 0.000000, -0.018538) 52 Ru ( 0.000000, 0.000000, 0.027133) 53 Ru ( 0.000000, 0.000000, 0.027760) 54 Ru ( 0.000000, 0.000000, -0.087681) 55 Ru ( 0.000000, 0.000000, -0.025606) 56 Ru ( 0.000000, 0.000000, -0.001273) 57 Ru ( 0.000000, 0.000000, -0.122824) 58 Ru ( 0.000000, 0.000000, 0.214845) 59 Ru ( 0.000000, 0.000000, -0.133739) 60 Ru ( 0.000000, 0.000000, 0.006565) 61 Ru ( 0.000000, 0.000000, -0.123761) 62 Ru ( 0.000000, 0.000000, -0.016200) 63 Ru ( 0.000000, 0.000000, -0.005426) 64 Ru ( 0.000000, 0.000000, -0.041523) 65 Ru ( 0.000000, 0.000000, 0.046319) 66 Ru ( 0.000000, 0.000000, -0.126335) 67 O ( 0.000000, 0.000000, -0.097559) 68 O ( 0.000000, 0.000000, -0.093329) 69 O ( 0.000000, 0.000000, -0.024914) 70 O ( 0.000000, 0.000000, 0.001891) 71 Ni ( 0.000000, 0.000000, 0.814374) 72 Ni ( 0.000000, 0.000000, 1.062203) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +389.697227 Potential: -545.503836 External: +0.000000 XC: -382.275778 Entropy (-ST): -1.768893 Local: +23.450028 -------------------------- Free energy: -516.401253 Extrapolated: -515.516806 Dipole-layer corrected work functions: 5.683189, 6.374849 eV Spin contamination: 1.402371 electrons Fermi level: -6.02902 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14769 0.25539 -6.02839 0.16614 0 338 -6.06900 0.19955 -6.02516 0.16346 0 339 -6.06476 0.19614 -5.98640 0.13168 0 340 -6.04141 0.17698 -5.92529 0.08722 1 337 -6.12953 0.24402 -6.06261 0.19440 1 338 -6.08043 0.20859 -6.02559 0.16381 1 339 -6.05855 0.19110 -5.95887 0.11049 1 340 -6.02985 0.16736 -5.92828 0.08916 No gap Forces in eV/Ang: 0 O 0.00096 0.01082 -0.33857 1 O 0.00093 -0.00230 0.48633 2 O -0.45794 -0.00350 -0.66203 3 O 0.45769 -0.00340 -0.66203 4 O 0.00343 0.01079 0.03171 5 O 0.00764 -0.23347 0.13152 6 O -0.03504 0.00515 -0.02969 7 O 0.03676 0.00555 -0.02634 8 O -0.05680 -0.19717 0.16942 9 O -0.00076 0.00138 -0.05137 10 O -0.03889 0.10468 0.02582 11 O 0.03870 0.10690 0.02231 12 O -0.00863 0.18130 0.00054 13 O 0.28651 0.08969 0.18552 14 O 0.00080 -0.02159 -0.36541 15 O 0.00054 0.00327 0.45484 16 O -0.45729 -0.00127 -0.66262 17 O 0.45697 -0.00147 -0.66256 18 O 0.00259 -0.02278 0.03461 19 O 0.00702 -0.05121 0.02874 20 O -0.02752 -0.00815 -0.05265 21 O 0.02892 -0.00752 -0.05017 22 O -0.00229 -0.03116 1.17343 23 O -0.00195 0.00638 0.07561 24 O -0.03201 -0.00527 -0.00400 25 O 0.01662 -0.00880 0.00319 26 O 0.25344 -0.15884 0.27645 27 O -0.28391 -0.15611 0.29034 28 O 0.00071 -0.04362 -0.39424 29 O 0.00057 0.00544 0.48157 30 O -0.45875 0.00355 -0.66166 31 O 0.45844 0.00363 -0.66176 32 O 0.00422 0.01211 0.03202 33 O 0.01084 0.02339 0.77960 34 O -0.02291 -0.00241 -0.04749 35 O 0.02385 -0.00333 -0.04554 36 O -0.00845 0.37079 -0.34763 37 O -0.00168 -0.02887 0.04092 38 O 0.00732 0.02869 -0.00168 39 O -0.02041 0.02852 0.00625 40 O 0.00038 0.03640 0.01011 41 O -0.01168 0.04588 -0.00486 42 O 0.00009 -0.00535 1.40436 43 O 0.00030 0.00770 1.40076 44 O -0.00007 -0.00195 1.39837 45 Ru 0.00047 0.00373 1.64564 46 Ru -0.00005 0.00062 -2.36695 47 Ru -0.00309 -0.04507 0.38542 48 Ru -0.00594 0.06177 -0.46686 49 Ru -0.00765 0.39706 -0.15433 50 Ru -0.00208 -0.02899 -0.01098 51 Ru 0.00032 0.01366 0.08345 52 Ru 0.01125 -0.99827 -0.94460 53 Ru 0.00041 0.00422 1.65599 54 Ru 0.00020 0.00185 -2.36745 55 Ru -0.00157 0.00892 0.41341 56 Ru -0.00546 0.21758 -0.25816 57 Ru -0.00919 0.06505 -0.07887 58 Ru -0.01103 0.01372 -0.01359 59 Ru 0.00679 0.11963 -0.03188 60 Ru 0.00046 -0.00801 1.66605 61 Ru 0.00017 -0.00382 -2.37463 62 Ru -0.00220 0.01929 0.43243 63 Ru -0.00606 -0.18230 -0.26589 64 Ru -0.01202 0.05085 0.03163 65 Ru -0.00896 -0.02744 -0.01399 66 Ru 0.00844 -0.04220 -0.02445 67 O -0.00177 -0.00444 -0.03474 68 O -0.01734 -0.03665 -0.08743 69 O -0.01088 0.01386 0.00534 70 O -0.25708 0.09842 0.19303 71 Ni 0.00577 -0.03243 0.11720 72 Ni -0.00100 0.02576 -1.15077 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.198074 -0.016396 20.173753 ( 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 -0.010210 0.106985 23.274445 ( 0.0000, 0.0000, 0.0000) 9 O 3.195877 0.007411 22.715121 ( 0.0000, 0.0000, 0.0000) 10 O 1.259119 1.553629 21.349579 ( 0.0000, 0.0000, 0.0000) 11 O 5.137330 1.553116 21.347013 ( 0.0000, 0.0000, 0.0000) 12 O -0.012670 0.056195 25.731553 ( 0.0000, 0.0000, 0.0000) 13 O 4.416959 1.558423 24.661627 ( 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 3.198700 3.119152 20.176928 ( 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 -0.008092 2.989276 23.321752 ( 0.0000, 0.0000, 0.0000) 23 O 3.196547 3.089381 22.713438 ( 0.0000, 0.0000, 0.0000) 24 O 1.243635 4.665799 21.433810 ( 0.0000, 0.0000, 0.0000) 25 O 5.155524 4.667397 21.433093 ( 0.0000, 0.0000, 0.0000) 26 O 4.441569 4.657713 24.639915 ( 0.0000, 0.0000, 0.0000) 27 O 1.934494 4.657806 24.636395 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198812 6.216824 20.182040 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003723 6.232389 23.430628 ( 0.0000, 0.0000, 0.0000) 37 O 3.196637 6.214508 22.714702 ( 0.0000, 0.0000, 0.0000) 38 O 1.246300 7.764107 21.435132 ( 0.0000, 0.0000, 0.0000) 39 O 5.153565 7.763447 21.433719 ( 0.0000, 0.0000, 0.0000) 40 O 4.427304 7.763192 24.633608 ( 0.0000, 0.0000, 0.0000) 41 O 1.943549 7.762559 24.640218 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.001454 0.018990 21.391368 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.198997 1.548128 21.449298 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185910 -0.029785 24.871548 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.012148 1.502050 24.597070 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.001043 3.110823 21.389513 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.200354 4.662388 21.461038 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187732 3.138131 24.855046 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.002482 6.215005 21.504526 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.200844 7.768277 21.462581 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.187141 6.213086 24.867784 ( 0.0000, 0.0000, 0.0000) 67 O 3.195191 6.191432 26.570091 ( 0.0000, 0.0000, 0.0000) 68 O 3.193789 3.083150 26.564138 ( 0.0000, 0.0000, 0.0000) 69 O 3.194777 0.023932 26.565088 ( 0.0000, 0.0000, 0.0000) 70 O 1.957251 1.557192 24.650643 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.011224 7.838918 24.546092 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.009956 4.587086 24.488838 ( 0.0000, 0.0000, 1.1000) 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 12:27:35 -1.78 +inf -517.176805 4 1 +1.8571 iter: 2 12:28:36 -2.10 -2.09 -531.171065 4 1 +1.1766 iter: 3 12:29:37 -2.36 -1.49 -515.766359 3 1 +1.8248 iter: 4 12:30:37 -3.12 -2.60 -515.756998 3 1 +1.8582 iter: 5 12:31:38 -3.62 -2.62 -515.665875 3 1 +1.7028 iter: 6 12:32:38 -4.04 -3.01 -515.648351 3 1 +1.5508 iter: 7 12:33:38 -4.47 -3.01 -515.652917 3 1 +1.5326 iter: 8 12:34:39 -4.66 -3.16 -515.648553 2 1 +1.4879 iter: 9 12:35:39 -4.56 -3.12 -515.654705 2 1 +1.5314 iter: 10 12:36:40 -4.70 -3.15 -515.648441 2 1 +1.5111 iter: 11 12:37:40 -4.76 -3.30 -515.650051 2 1 +1.5060 iter: 12 12:38:41 -4.67 -3.29 -515.645833 2 1 +1.4697 iter: 13 12:39:41 -5.01 -3.47 -515.650223 2 1 +1.4713 iter: 14 12:40:41 -5.05 -3.37 -515.646000 2 1 +1.4288 iter: 15 12:41:42 -4.93 -3.58 -515.647750 2 1 +1.4118 iter: 16 12:42:42 -5.03 -3.62 -515.646824 2 1 +1.3752 iter: 17 12:43:42 -5.27 -3.59 -515.649904 2 1 +1.3763 iter: 18 12:44:42 -5.54 -3.65 -515.648690 2 1 +1.3555 iter: 19 12:45:43 -5.64 -3.71 -515.649825 2 1 +1.3441 iter: 20 12:46:43 -5.82 -3.77 -515.649639 2 1 +1.3270 iter: 21 12:47:43 -6.15 -3.78 -515.651571 2 1 +1.3271 iter: 22 12:48:43 -6.27 -3.74 -515.650594 2 1 +1.3096 iter: 23 12:49:44 -6.17 -3.85 -515.651336 2 1 +1.2967 iter: 24 12:50:44 -6.04 -3.88 -515.651474 2 1 +1.2764 iter: 25 12:51:44 -6.10 -3.92 -515.652961 2 1 +1.2678 iter: 26 12:52:45 -6.19 -3.87 -515.652284 2 1 +1.2439 iter: 27 12:53:45 -5.95 -3.96 -515.653347 2 1 +1.2198 iter: 28 12:54:46 -5.70 -4.03 -515.653998 2 1 +1.1864 iter: 29 12:55:46 -5.84 -4.03 -515.655748 2 1 +1.1713 iter: 30 12:56:47 -6.01 -4.02 -515.655429 2 1 +1.1410 iter: 31 12:57:47 -5.95 -4.04 -515.656305 2 1 +1.1148 iter: 32 12:58:47 -5.95 -4.06 -515.657162 2 1 +1.0832 iter: 33 12:59:48 -6.12 -4.01 -515.658987 2 1 +1.0800 iter: 34 13:00:48 -6.25 -3.99 -515.658395 2 1 +1.0554 iter: 35 13:01:49 -6.56 -4.06 -515.658569 2 1 +1.0440 iter: 36 13:02:49 -6.77 -4.05 -515.658547 2 1 +1.0402 iter: 37 13:03:49 -6.22 -4.04 -515.661860 2 1 +1.0196 iter: 38 13:04:50 -6.35 -3.98 -515.659781 2 1 +0.9996 iter: 39 13:05:50 -6.06 -4.00 -515.662073 2 1 +0.9625 iter: 40 13:06:51 -5.90 -4.20 -515.663293 2 1 +0.9344 iter: 41 13:07:51 -6.07 -4.23 -515.664141 2 1 +0.9151 iter: 42 13:08:51 -6.43 -4.24 -515.664458 2 1 +0.9143 iter: 43 13:09:51 -6.74 -4.18 -515.663779 2 1 +0.9174 iter: 44 13:10:52 -6.56 -4.22 -515.664959 2 1 +0.8933 iter: 45 13:11:52 -6.54 -4.24 -515.665290 2 1 +0.8795 iter: 46 13:12:52 -6.87 -4.23 -515.665129 2 1 +0.8772 iter: 47 13:13:52 -6.38 -4.20 -515.667087 2 1 +0.8486 iter: 48 13:14:53 -6.02 -4.32 -515.668380 2 1 +0.8076 iter: 49 13:15:53 -5.85 -4.25 -515.670556 2 1 +0.7759 iter: 50 13:16:53 -6.05 -4.40 -515.671098 2 1 +0.7573 iter: 51 13:17:53 -6.28 -4.39 -515.670178 2 1 +0.7659 iter: 52 13:18:54 -6.18 -4.29 -515.672055 2 1 +0.7266 iter: 53 13:19:54 -5.95 -4.26 -515.673846 2 1 +0.7024 iter: 54 13:20:54 -5.80 -4.41 -515.676524 2 1 +0.6545 iter: 55 13:21:55 -5.66 -4.40 -515.677975 2 1 +0.6198 iter: 56 13:22:55 -5.86 -4.39 -515.675218 2 1 +0.6380 iter: 57 13:23:56 -6.32 -4.14 -515.674762 2 1 +0.6533 iter: 58 13:24:56 -5.35 -4.21 -515.680855 2 1 +0.5560 iter: 59 13:25:57 -5.49 -4.42 -515.683007 2 1 +0.5130 iter: 60 13:26:57 -5.76 -4.34 -515.682834 2 1 +0.5181 iter: 61 13:27:58 -6.28 -4.24 -515.682612 2 1 +0.5102 iter: 62 13:28:58 -5.86 -4.25 -515.685519 2 1 +0.4613 iter: 63 13:29:58 -5.37 -4.29 -515.689048 2 1 +0.3847 iter: 64 13:30:59 -5.58 -4.26 -515.688403 2 1 +0.3785 iter: 65 13:31:59 -6.02 -4.07 -515.687931 2 1 +0.3808 iter: 66 13:33:00 -5.93 -4.04 -515.691028 2 1 +0.3567 iter: 67 13:34:00 -5.98 -4.30 -515.690635 2 1 +0.3495 iter: 68 13:35:00 -5.96 -4.29 -515.692325 2 1 +0.3294 iter: 69 13:36:01 -5.84 -4.46 -515.693649 2 1 +0.3041 iter: 70 13:37:01 -5.86 -4.44 -515.694572 2 1 +0.2872 iter: 71 13:38:01 -5.99 -4.44 -515.694078 2 1 +0.3208 iter: 72 13:39:02 -6.10 -4.12 -515.692204 2 1 +0.3344 iter: 73 13:40:02 -5.41 -4.38 -515.695725 2 1 +0.2704 iter: 74 13:41:02 -5.70 -4.51 -515.696510 2 1 +0.2513 iter: 75 13:42:02 -6.08 -4.43 -515.695841 2 1 +0.2523 iter: 76 13:43:03 -6.30 -4.25 -515.697057 2 1 +0.2379 iter: 77 13:44:03 -6.49 -4.38 -515.696415 2 1 +0.2464 iter: 78 13:45:04 -5.87 -4.35 -515.698250 2 1 +0.2115 iter: 79 13:46:04 -6.18 -4.37 -515.698522 2 1 +0.2105 iter: 80 13:47:04 -6.08 -4.32 -515.700718 2 1 +0.2060 iter: 81 13:48:05 -6.05 -4.04 -515.700010 2 1 +0.1864 iter: 82 13:49:05 -5.80 -4.41 -515.701298 2 1 +0.1612 iter: 83 13:50:05 -5.86 -4.50 -515.701941 2 1 +0.1536 iter: 84 13:51:06 -6.31 -4.50 -515.701837 2 1 +0.1536 iter: 85 13:52:07 -6.52 -4.45 -515.702041 2 1 +0.1443 iter: 86 13:53:07 -6.33 -4.43 -515.702760 2 1 +0.1399 iter: 87 13:54:07 -6.18 -4.52 -515.703379 2 1 +0.1326 iter: 88 13:55:08 -6.20 -4.52 -515.703651 2 1 +0.1295 iter: 89 13:56:08 -6.30 -4.53 -515.703748 2 1 +0.1234 iter: 90 13:57:09 -6.57 -4.54 -515.704339 2 1 +0.1277 iter: 91 13:58:10 -6.45 -4.47 -515.704362 2 1 +0.1239 iter: 92 13:59:14 -6.43 -4.63 -515.704532 2 1 +0.1234 iter: 93 14:00:16 -6.70 -4.65 -515.704770 2 1 +0.1258 iter: 94 14:01:17 -7.16 -4.64 -515.704684 2 1 +0.1252 iter: 95 14:02:17 -7.13 -4.66 -515.704850 2 1 +0.1298 iter: 96 14:03:17 -6.89 -4.71 -515.705060 2 1 +0.1369 iter: 97 14:04:18 -7.09 -4.73 -515.704906 2 1 +0.1375 iter: 98 14:05:19 -7.16 -4.66 -515.705158 2 1 +0.1423 iter: 99 14:06:19 -7.47 -4.73 -515.705139 2 1 +0.1450 Converged after 99 iterations. Dipole moment: (-50.010501, -59.904086, -0.245716) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.099983) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.002382) 1 O ( 0.000000, 0.000000, -0.021576) 2 O ( 0.000000, 0.000000, 0.006577) 3 O ( 0.000000, 0.000000, 0.006603) 4 O ( 0.000000, 0.000000, -0.003652) 5 O ( 0.000000, 0.000000, 0.000122) 6 O ( 0.000000, 0.000000, 0.000659) 7 O ( 0.000000, 0.000000, 0.000561) 8 O ( 0.000000, 0.000000, 0.093262) 9 O ( 0.000000, 0.000000, 0.015381) 10 O ( 0.000000, 0.000000, -0.000587) 11 O ( 0.000000, 0.000000, -0.000082) 12 O ( 0.000000, 0.000000, -0.024645) 13 O ( 0.000000, 0.000000, 0.002761) 14 O ( 0.000000, 0.000000, 0.003768) 15 O ( 0.000000, 0.000000, -0.021255) 16 O ( 0.000000, 0.000000, 0.008321) 17 O ( 0.000000, 0.000000, 0.008350) 18 O ( 0.000000, 0.000000, -0.000169) 19 O ( 0.000000, 0.000000, -0.002892) 20 O ( 0.000000, 0.000000, 0.000106) 21 O ( 0.000000, 0.000000, 0.000026) 22 O ( 0.000000, 0.000000, 0.056953) 23 O ( 0.000000, 0.000000, 0.030677) 24 O ( 0.000000, 0.000000, 0.000562) 25 O ( 0.000000, 0.000000, 0.000787) 26 O ( 0.000000, 0.000000, 0.044188) 27 O ( 0.000000, 0.000000, 0.044066) 28 O ( 0.000000, 0.000000, 0.002620) 29 O ( 0.000000, 0.000000, -0.023409) 30 O ( 0.000000, 0.000000, 0.007523) 31 O ( 0.000000, 0.000000, 0.007536) 32 O ( 0.000000, 0.000000, 0.001514) 33 O ( 0.000000, 0.000000, -0.005858) 34 O ( 0.000000, 0.000000, 0.000232) 35 O ( 0.000000, 0.000000, 0.000117) 36 O ( 0.000000, 0.000000, 0.106675) 37 O ( 0.000000, 0.000000, 0.033912) 38 O ( 0.000000, 0.000000, -0.001697) 39 O ( 0.000000, 0.000000, -0.001248) 40 O ( 0.000000, 0.000000, 0.020222) 41 O ( 0.000000, 0.000000, 0.020701) 42 O ( 0.000000, 0.000000, -0.135684) 43 O ( 0.000000, 0.000000, -0.140015) 44 O ( 0.000000, 0.000000, -0.144024) 45 Ru ( 0.000000, 0.000000, 0.092007) 46 Ru ( 0.000000, 0.000000, -0.516351) 47 Ru ( 0.000000, 0.000000, 0.053177) 48 Ru ( 0.000000, 0.000000, -0.023887) 49 Ru ( 0.000000, 0.000000, 0.010987) 50 Ru ( 0.000000, 0.000000, 0.110452) 51 Ru ( 0.000000, 0.000000, -0.021872) 52 Ru ( 0.000000, 0.000000, -0.072316) 53 Ru ( 0.000000, 0.000000, 0.117816) 54 Ru ( 0.000000, 0.000000, -0.580609) 55 Ru ( 0.000000, 0.000000, 0.029605) 56 Ru ( 0.000000, 0.000000, -0.037623) 57 Ru ( 0.000000, 0.000000, -0.075241) 58 Ru ( 0.000000, 0.000000, 0.259972) 59 Ru ( 0.000000, 0.000000, -0.192458) 60 Ru ( 0.000000, 0.000000, 0.154881) 61 Ru ( 0.000000, 0.000000, -0.579651) 62 Ru ( 0.000000, 0.000000, 0.051811) 63 Ru ( 0.000000, 0.000000, -0.033804) 64 Ru ( 0.000000, 0.000000, -0.036242) 65 Ru ( 0.000000, 0.000000, 0.043173) 66 Ru ( 0.000000, 0.000000, -0.152621) 67 O ( 0.000000, 0.000000, -0.117061) 68 O ( 0.000000, 0.000000, -0.130889) 69 O ( 0.000000, 0.000000, -0.027294) 70 O ( 0.000000, 0.000000, 0.002841) 71 Ni ( 0.000000, 0.000000, 0.825234) 72 Ni ( 0.000000, 0.000000, 1.084831) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +394.263007 Potential: -549.186900 External: +0.000000 XC: -383.368058 Entropy (-ST): -1.694467 Local: +23.434046 -------------------------- Free energy: -516.552373 Extrapolated: -515.705139 Dipole-layer corrected work functions: 5.651299, 6.396780 eV Spin contamination: 3.678455 electrons Fermi level: -6.02404 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.14421 0.25628 -6.05207 0.18987 0 338 -6.04098 0.18075 -6.03124 0.17267 0 339 -6.03861 0.17879 -6.01057 0.15546 0 340 -5.94057 0.10088 -5.96371 0.11786 1 337 -6.12890 0.24683 -6.08409 0.21526 1 338 -6.04636 0.18519 -6.05654 0.19351 1 339 -6.00696 0.15247 -5.99491 0.14256 1 340 -5.95022 0.10780 -5.94472 0.10383 No gap Forces in eV/Ang: 0 O 0.00089 0.01949 -0.34215 1 O 0.00083 -0.00140 0.43290 2 O -0.47134 -0.00307 -0.66990 3 O 0.47112 -0.00299 -0.66988 4 O 0.00247 0.00898 0.00312 5 O 0.00755 -0.19499 0.11082 6 O -0.04482 0.00480 -0.03736 7 O 0.04650 0.00513 -0.03399 8 O -0.06536 -0.35400 -0.15922 9 O -0.00203 0.02291 -0.01543 10 O -0.01347 0.17015 0.07729 11 O 0.00879 0.17345 0.07255 12 O 0.00026 -0.11314 0.08032 13 O 0.15886 -0.05120 0.10313 14 O 0.00070 -0.02089 -0.36721 15 O 0.00038 0.00312 0.40426 16 O -0.47661 -0.00013 -0.66945 17 O 0.47634 -0.00031 -0.66943 18 O 0.00131 -0.01088 -0.01208 19 O 0.00628 -0.04504 0.01095 20 O -0.03675 -0.00774 -0.06184 21 O 0.03821 -0.00710 -0.05922 22 O -0.03577 -0.04634 0.49321 23 O -0.00336 0.00324 0.05293 24 O -0.04773 -0.01600 0.02789 25 O 0.03010 -0.02046 0.03472 26 O 0.12454 -0.10681 0.20548 27 O -0.18528 -0.08570 0.25823 28 O 0.00069 -0.04522 -0.38278 29 O 0.00044 0.00567 0.43725 30 O -0.47517 0.00215 -0.66811 31 O 0.47485 0.00221 -0.66820 32 O 0.00173 -0.00028 -0.02051 33 O 0.00982 0.01368 0.77496 34 O -0.02919 -0.00233 -0.05853 35 O 0.03022 -0.00320 -0.05641 36 O -0.02238 0.25688 -0.26613 37 O -0.00278 -0.04528 0.04693 38 O -0.02148 0.08001 -0.02151 39 O 0.00944 0.07962 -0.01833 40 O 0.01088 0.02901 0.02692 41 O -0.01862 0.03864 0.01505 42 O 0.00003 -0.00879 1.50022 43 O 0.00023 0.01458 1.49604 44 O -0.00004 -0.00558 1.49027 45 Ru 0.00044 0.00692 1.65058 46 Ru 0.00008 -0.00206 -2.41647 47 Ru -0.00267 -0.04742 0.45759 48 Ru -0.00553 0.04888 -0.45285 49 Ru -0.00771 -0.00996 -0.11494 50 Ru -0.00212 -0.00437 -0.00235 51 Ru 0.00138 0.03607 0.08097 52 Ru 0.00768 -0.38896 -0.37731 53 Ru 0.00041 0.00076 1.66102 54 Ru 0.00024 -0.00466 -2.42964 55 Ru -0.00124 0.00900 0.48987 56 Ru -0.00500 0.23269 -0.23704 57 Ru -0.00624 0.06711 0.10885 58 Ru -0.00979 -0.00258 0.02392 59 Ru 0.00380 0.12287 0.08228 60 Ru 0.00042 -0.00742 1.66404 61 Ru 0.00017 0.00510 -2.42782 62 Ru -0.00160 0.02059 0.50408 63 Ru -0.00576 -0.19771 -0.25944 64 Ru -0.00834 0.16968 -0.08585 65 Ru -0.00734 -0.01185 0.00673 66 Ru -0.00145 -0.01873 -0.00245 67 O -0.00217 -0.00127 -0.05929 68 O -0.01507 -0.04700 -0.15999 69 O -0.00955 0.02045 0.02550 70 O -0.14420 -0.02309 0.14875 71 Ni 0.00118 -0.09245 0.15130 72 Ni -0.00625 0.15890 -0.89800 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.198187 -0.016014 20.174190 ( 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 -0.012548 0.095957 23.274357 ( 0.0000, 0.0000, 0.0000) 9 O 3.195817 0.007885 22.713876 ( 0.0000, 0.0000, 0.0000) 10 O 1.258103 1.558950 21.351582 ( 0.0000, 0.0000, 0.0000) 11 O 5.138239 1.558553 21.348853 ( 0.0000, 0.0000, 0.0000) 12 O -0.012768 0.057498 25.733059 ( 0.0000, 0.0000, 0.0000) 13 O 4.425556 1.559436 24.667364 ( 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 3.198773 3.118507 20.177161 ( 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 -0.009140 2.987631 23.354510 ( 0.0000, 0.0000, 0.0000) 23 O 3.196442 3.089557 22.715976 ( 0.0000, 0.0000, 0.0000) 24 O 1.242109 4.665444 21.434300 ( 0.0000, 0.0000, 0.0000) 25 O 5.156403 4.666889 21.433860 ( 0.0000, 0.0000, 0.0000) 26 O 4.449150 4.652539 24.649491 ( 0.0000, 0.0000, 0.0000) 27 O 1.925323 4.653211 24.647205 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198924 6.217049 20.182032 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.004342 6.244902 23.419070 ( 0.0000, 0.0000, 0.0000) 37 O 3.196543 6.213057 22.716607 ( 0.0000, 0.0000, 0.0000) 38 O 1.246159 7.766180 21.434637 ( 0.0000, 0.0000, 0.0000) 39 O 5.153190 7.765500 21.433449 ( 0.0000, 0.0000, 0.0000) 40 O 4.427637 7.764348 24.634384 ( 0.0000, 0.0000, 0.0000) 41 O 1.942841 7.764091 24.640466 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.001160 0.027030 21.386266 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.198912 1.547559 21.449239 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185951 -0.029020 24.873713 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.011795 1.474918 24.571759 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000754 3.113330 21.389403 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.199947 4.662529 21.461395 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187889 3.142711 24.852930 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.002079 6.218990 21.503428 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.200531 7.767582 21.462565 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.187237 6.212192 24.866368 ( 0.0000, 0.0000, 0.0000) 67 O 3.195117 6.191257 26.569068 ( 0.0000, 0.0000, 0.0000) 68 O 3.193217 3.081433 26.562378 ( 0.0000, 0.0000, 0.0000) 69 O 3.194389 0.024639 26.566734 ( 0.0000, 0.0000, 0.0000) 70 O 1.949332 1.558868 24.657582 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.011092 7.836177 24.551444 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.010101 4.590885 24.449019 ( 0.0000, 0.0000, 1.1000) 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 14:08:36 -1.76 +inf -516.366377 3 1 +0.5883 iter: 2 14:09:37 -2.35 -2.33 -519.932414 3 1 -0.4033 iter: 3 14:10:37 -2.68 -1.73 -515.820854 3 1 +0.3149 iter: 4 14:11:38 -3.39 -2.74 -515.815805 3 1 +0.3928 iter: 5 14:12:38 -3.77 -2.83 -515.774277 3 1 +0.2289 iter: 6 14:13:39 -4.34 -3.19 -515.779806 2 1 +0.2312 iter: 7 14:14:39 -4.53 -3.14 -515.770835 2 1 +0.1480 iter: 8 14:15:40 -4.59 -3.20 -515.770246 2 1 +0.1574 iter: 9 14:16:40 -4.77 -3.33 -515.768315 2 1 +0.1473 iter: 10 14:17:40 -4.95 -3.34 -515.772609 2 1 +0.1975 iter: 11 14:18:41 -5.19 -3.37 -515.767238 2 1 +0.1501 iter: 12 14:19:41 -4.93 -3.36 -515.768661 2 1 +0.1660 iter: 13 14:20:42 -4.77 -3.58 -515.768843 2 1 +0.1721 iter: 14 14:21:42 -4.89 -3.66 -515.773033 2 1 +0.2161 iter: 15 14:22:42 -5.51 -3.48 -515.767687 2 1 +0.1741 iter: 16 14:23:42 -5.43 -3.61 -515.769474 2 1 +0.1844 iter: 17 14:24:43 -5.46 -3.79 -515.769966 2 1 +0.1915 iter: 18 14:25:43 -5.80 -3.79 -515.770781 2 1 +0.2029 iter: 19 14:26:43 -5.75 -3.73 -515.766805 1 1 +0.1460 iter: 20 14:27:44 -5.56 -3.46 -515.770250 2 1 +0.1828 iter: 21 14:28:44 -5.75 -3.90 -515.770416 2 1 +0.1955 iter: 22 14:29:44 -5.72 -3.89 -515.769418 2 1 +0.1917 iter: 23 14:30:44 -5.84 -4.13 -515.769625 2 1 +0.1929 iter: 24 14:31:45 -6.05 -4.11 -515.768666 2 1 +0.1821 iter: 25 14:32:45 -6.72 -4.14 -515.769074 2 1 +0.1839 iter: 26 14:33:46 -6.75 -4.28 -515.768971 2 1 +0.1832 iter: 27 14:34:46 -6.83 -4.27 -515.769010 2 1 +0.1845 iter: 28 14:35:47 -7.27 -4.34 -515.768895 2 1 +0.1832 iter: 29 14:36:47 -7.38 -4.31 -515.769353 2 1 +0.1884 iter: 30 14:37:48 -7.40 -4.30 -515.769100 2 1 +0.1871 iter: 31 14:38:48 -7.38 -4.43 -515.769129 2 1 +0.1870 iter: 32 14:39:49 -7.20 -4.46 -515.769027 2 1 +0.1856 iter: 33 14:40:49 -7.31 -4.44 -515.769559 2 1 +0.1912 iter: 34 14:41:49 -7.24 -4.37 -515.769266 2 1 +0.1897 iter: 35 14:42:49 -7.05 -4.62 -515.769347 2 1 +0.1903 iter: 36 14:43:50 -7.05 -4.69 -515.769373 2 1 +0.1906 iter: 37 14:44:50 -7.15 -4.73 -515.769933 2 1 +0.1967 iter: 38 14:45:51 -7.32 -4.39 -515.769449 2 1 +0.1930 iter: 39 14:46:51 -7.47 -4.77 -515.769522 2 1 +0.1926 Converged after 39 iterations. Dipole moment: (-49.733601, -60.340408, -0.252291) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.190290) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.003646) 1 O ( 0.000000, 0.000000, -0.020115) 2 O ( 0.000000, 0.000000, 0.009409) 3 O ( 0.000000, 0.000000, 0.009436) 4 O ( 0.000000, 0.000000, -0.004465) 5 O ( 0.000000, 0.000000, -0.000253) 6 O ( 0.000000, 0.000000, 0.000942) 7 O ( 0.000000, 0.000000, 0.000838) 8 O ( 0.000000, 0.000000, 0.091168) 9 O ( 0.000000, 0.000000, 0.013799) 10 O ( 0.000000, 0.000000, -0.000921) 11 O ( 0.000000, 0.000000, -0.000384) 12 O ( 0.000000, 0.000000, -0.034202) 13 O ( 0.000000, 0.000000, 0.002550) 14 O ( 0.000000, 0.000000, 0.005197) 15 O ( 0.000000, 0.000000, -0.019953) 16 O ( 0.000000, 0.000000, 0.010633) 17 O ( 0.000000, 0.000000, 0.010662) 18 O ( 0.000000, 0.000000, -0.000553) 19 O ( 0.000000, 0.000000, -0.004402) 20 O ( 0.000000, 0.000000, 0.000316) 21 O ( 0.000000, 0.000000, 0.000237) 22 O ( 0.000000, 0.000000, 0.055971) 23 O ( 0.000000, 0.000000, 0.029966) 24 O ( 0.000000, 0.000000, 0.000869) 25 O ( 0.000000, 0.000000, 0.001049) 26 O ( 0.000000, 0.000000, 0.045382) 27 O ( 0.000000, 0.000000, 0.045403) 28 O ( 0.000000, 0.000000, 0.003819) 29 O ( 0.000000, 0.000000, -0.021116) 30 O ( 0.000000, 0.000000, 0.009797) 31 O ( 0.000000, 0.000000, 0.009808) 32 O ( 0.000000, 0.000000, 0.000922) 33 O ( 0.000000, 0.000000, -0.007346) 34 O ( 0.000000, 0.000000, 0.000471) 35 O ( 0.000000, 0.000000, 0.000350) 36 O ( 0.000000, 0.000000, 0.108266) 37 O ( 0.000000, 0.000000, 0.032957) 38 O ( 0.000000, 0.000000, -0.001541) 39 O ( 0.000000, 0.000000, -0.001020) 40 O ( 0.000000, 0.000000, 0.019604) 41 O ( 0.000000, 0.000000, 0.020023) 42 O ( 0.000000, 0.000000, -0.131634) 43 O ( 0.000000, 0.000000, -0.136190) 44 O ( 0.000000, 0.000000, -0.136366) 45 Ru ( 0.000000, 0.000000, 0.132637) 46 Ru ( 0.000000, 0.000000, -0.522715) 47 Ru ( 0.000000, 0.000000, 0.059590) 48 Ru ( 0.000000, 0.000000, -0.029319) 49 Ru ( 0.000000, 0.000000, 0.018300) 50 Ru ( 0.000000, 0.000000, 0.092476) 51 Ru ( 0.000000, 0.000000, -0.019528) 52 Ru ( 0.000000, 0.000000, -0.101309) 53 Ru ( 0.000000, 0.000000, 0.161170) 54 Ru ( 0.000000, 0.000000, -0.541628) 55 Ru ( 0.000000, 0.000000, 0.038493) 56 Ru ( 0.000000, 0.000000, -0.044398) 57 Ru ( 0.000000, 0.000000, -0.058465) 58 Ru ( 0.000000, 0.000000, 0.252218) 59 Ru ( 0.000000, 0.000000, -0.195990) 60 Ru ( 0.000000, 0.000000, 0.172402) 61 Ru ( 0.000000, 0.000000, -0.538986) 62 Ru ( 0.000000, 0.000000, 0.051538) 63 Ru ( 0.000000, 0.000000, -0.037967) 64 Ru ( 0.000000, 0.000000, -0.035813) 65 Ru ( 0.000000, 0.000000, 0.032923) 66 Ru ( 0.000000, 0.000000, -0.154663) 67 O ( 0.000000, 0.000000, -0.121259) 68 O ( 0.000000, 0.000000, -0.135896) 69 O ( 0.000000, 0.000000, -0.025828) 70 O ( 0.000000, 0.000000, 0.002605) 71 Ni ( 0.000000, 0.000000, 0.816653) 72 Ni ( 0.000000, 0.000000, 1.082992) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +397.212733 Potential: -551.688991 External: +0.000000 XC: -383.859090 Entropy (-ST): -1.699251 Local: +23.415450 -------------------------- Free energy: -516.619147 Extrapolated: -515.769522 Dipole-layer corrected work functions: 5.653179, 6.418609 eV Spin contamination: 3.659615 electrons Fermi level: -6.03589 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.15554 0.25597 -6.06603 0.19159 0 338 -6.05109 0.17930 -6.03963 0.16978 0 339 -6.04797 0.17672 -6.01838 0.15211 0 340 -5.95596 0.10339 -5.98275 0.12340 1 337 -6.13714 0.24450 -6.09426 0.21397 1 338 -6.05843 0.18536 -6.06095 0.18744 1 339 -6.01508 0.14938 -6.01543 0.14967 1 340 -5.96652 0.11107 -5.95938 0.10584 No gap Forces in eV/Ang: 0 O 0.00089 0.03003 -0.34442 1 O 0.00071 -0.00205 0.44058 2 O -0.47076 -0.00305 -0.66821 3 O 0.47057 -0.00297 -0.66819 4 O 0.00117 0.01156 0.01423 5 O 0.00744 -0.15011 0.07530 6 O -0.04411 0.00393 -0.03433 7 O 0.04572 0.00423 -0.03088 8 O -0.06576 -0.43866 -0.38374 9 O -0.00451 0.03642 0.01811 10 O -0.00984 0.19252 0.11301 11 O -0.00045 0.19735 0.10480 12 O 0.00712 -0.34921 0.08139 13 O 0.04822 -0.13095 0.00250 14 O 0.00057 -0.01905 -0.36835 15 O 0.00029 0.00377 0.41140 16 O -0.46991 -0.00044 -0.66828 17 O 0.46971 -0.00064 -0.66830 18 O -0.00038 0.00173 -0.01549 19 O 0.00617 -0.02514 0.01732 20 O -0.03791 -0.00791 -0.06062 21 O 0.03935 -0.00729 -0.05783 22 O 0.01539 -0.05462 -0.11913 23 O -0.00726 -0.00159 0.06388 24 O -0.04626 -0.00732 0.05477 25 O 0.02926 -0.01123 0.05845 26 O 0.08050 -0.01406 0.14413 27 O 0.00401 0.00440 0.12757 28 O 0.00069 -0.04501 -0.37675 29 O 0.00027 0.00630 0.43767 30 O -0.46796 0.00272 -0.66709 31 O 0.46759 0.00277 -0.66722 32 O -0.00024 -0.00995 -0.01869 33 O 0.00878 0.01000 0.76853 34 O -0.02749 -0.00143 -0.05739 35 O 0.02847 -0.00222 -0.05505 36 O -0.02685 0.18346 -0.18844 37 O -0.00548 -0.04385 0.06498 38 O -0.01315 0.10671 -0.05540 39 O -0.00099 0.10393 -0.05704 40 O 0.01268 0.01578 0.03902 41 O -0.02192 0.02599 0.03314 42 O 0.00002 -0.00138 1.48814 43 O 0.00022 0.00680 1.48344 44 O -0.00003 -0.00537 1.48662 45 Ru 0.00041 0.00418 1.64716 46 Ru 0.00011 -0.00206 -2.42543 47 Ru -0.00219 -0.04967 0.44774 48 Ru -0.00527 0.04043 -0.44639 49 Ru -0.00777 -0.24077 -0.08873 50 Ru -0.00206 0.02237 -0.00408 51 Ru 0.00456 0.03818 0.08891 52 Ru -0.01062 0.10419 0.18296 53 Ru 0.00041 0.00182 1.66035 54 Ru 0.00020 -0.00099 -2.42366 55 Ru -0.00085 0.01088 0.48517 56 Ru -0.00462 0.23730 -0.22326 57 Ru -0.00568 0.03583 0.15044 58 Ru -0.00742 -0.00877 0.02195 59 Ru -0.00314 0.06214 0.12591 60 Ru 0.00038 -0.00613 1.65798 61 Ru 0.00028 0.00117 -2.42236 62 Ru -0.00092 0.01965 0.49119 63 Ru -0.00547 -0.21465 -0.27166 64 Ru -0.00653 0.20069 -0.20447 65 Ru -0.00531 0.00481 0.01021 66 Ru -0.01294 0.03197 0.00525 67 O -0.00208 0.00047 -0.06438 68 O -0.01000 -0.06330 -0.16533 69 O -0.00826 0.02442 0.03004 70 O -0.07698 -0.13643 0.08400 71 Ni -0.00426 -0.13860 0.16238 72 Ni -0.01109 0.26434 -0.54401 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.198262 -0.015616 20.174702 ( 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 -0.014759 0.083334 23.268226 ( 0.0000, 0.0000, 0.0000) 9 O 3.195706 0.008696 22.713568 ( 0.0000, 0.0000, 0.0000) 10 O 1.257352 1.564627 21.354396 ( 0.0000, 0.0000, 0.0000) 11 O 5.138756 1.564374 21.351441 ( 0.0000, 0.0000, 0.0000) 12 O -0.012682 0.052564 25.734839 ( 0.0000, 0.0000, 0.0000) 13 O 4.430681 1.558096 24.670243 ( 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 3.198800 3.118221 20.177105 ( 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 -0.009205 2.985879 23.369248 ( 0.0000, 0.0000, 0.0000) 23 O 3.196258 3.089607 22.718442 ( 0.0000, 0.0000, 0.0000) 24 O 1.240654 4.665240 21.435445 ( 0.0000, 0.0000, 0.0000) 25 O 5.157263 4.666550 21.435194 ( 0.0000, 0.0000, 0.0000) 26 O 4.454670 4.649877 24.656770 ( 0.0000, 0.0000, 0.0000) 27 O 1.921140 4.651109 24.654394 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198977 6.217005 20.181834 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005067 6.254452 23.410309 ( 0.0000, 0.0000, 0.0000) 37 O 3.196396 6.211669 22.718754 ( 0.0000, 0.0000, 0.0000) 38 O 1.246060 7.768877 21.433402 ( 0.0000, 0.0000, 0.0000) 39 O 5.152775 7.768128 21.432303 ( 0.0000, 0.0000, 0.0000) 40 O 4.428025 7.765120 24.635422 ( 0.0000, 0.0000, 0.0000) 41 O 1.942094 7.765224 24.641152 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000886 0.027897 21.382252 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.198835 1.547684 21.449178 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186058 -0.028158 24.875918 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.011856 1.462628 24.562301 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000510 3.115026 21.391035 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.199625 4.662463 21.461847 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187882 3.145735 24.852531 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.001760 6.223864 21.499466 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.200291 7.767345 21.462708 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.187050 6.212489 24.865359 ( 0.0000, 0.0000, 0.0000) 67 O 3.195048 6.191148 26.567868 ( 0.0000, 0.0000, 0.0000) 68 O 3.192799 3.079469 26.560160 ( 0.0000, 0.0000, 0.0000) 69 O 3.194063 0.025402 26.568389 ( 0.0000, 0.0000, 0.0000) 70 O 1.943892 1.557549 24.662468 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.011102 7.832445 24.556770 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.010358 4.597141 24.420529 ( 0.0000, 0.0000, 1.1000) 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 14:49:08 -2.18 +inf -515.929922 3 1 +0.4645 iter: 2 14:50:08 -2.86 -2.67 -516.423920 3 1 -0.6171 iter: 3 14:51:09 -3.23 -2.14 -515.811287 3 1 +0.0867 iter: 4 14:52:09 -3.93 -3.05 -515.812785 2 1 +0.2029 iter: 5 14:53:10 -4.35 -3.17 -515.803688 3 1 +0.2012 iter: 6 14:54:10 -4.69 -3.31 -515.799038 2 1 +0.1629 iter: 7 14:55:11 -5.26 -3.48 -515.803653 2 1 +0.2003 iter: 8 14:56:11 -5.31 -3.36 -515.798046 2 1 +0.1532 iter: 9 14:57:12 -5.24 -3.46 -515.797821 2 1 +0.1420 iter: 10 14:58:12 -5.43 -3.48 -515.798369 2 1 +0.1479 iter: 11 14:59:12 -5.47 -3.56 -515.798859 2 1 +0.1641 iter: 12 15:00:12 -5.65 -3.79 -515.797929 2 1 +0.1526 iter: 13 15:01:13 -5.57 -3.70 -515.800970 2 1 +0.1865 iter: 14 15:02:13 -5.88 -3.68 -515.799840 2 1 +0.1855 iter: 15 15:03:13 -5.92 -3.81 -515.799120 2 1 +0.1748 iter: 16 15:04:14 -6.13 -4.01 -515.798766 2 1 +0.1652 iter: 17 15:05:14 -6.61 -4.11 -515.799925 2 1 +0.1777 iter: 18 15:06:14 -6.55 -3.97 -515.798873 2 1 +0.1673 iter: 19 15:07:15 -6.95 -4.21 -515.799071 2 1 +0.1672 iter: 20 15:08:15 -6.75 -4.31 -515.799082 2 1 +0.1666 iter: 21 15:09:16 -6.82 -4.37 -515.799332 2 1 +0.1695 iter: 22 15:10:16 -7.19 -4.42 -515.798862 2 1 +0.1641 iter: 23 15:11:17 -7.31 -4.34 -515.799126 2 1 +0.1656 iter: 24 15:12:19 -7.38 -4.54 -515.799118 2 1 +0.1655 iter: 25 15:13:19 -7.37 -4.60 -515.799290 2 1 +0.1674 iter: 26 15:14:19 -7.73 -4.65 -515.799020 2 1 +0.1644 Converged after 26 iterations. Dipole moment: (-49.516435, -59.846739, -0.256317) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.167725) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004056) 1 O ( 0.000000, 0.000000, -0.020017) 2 O ( 0.000000, 0.000000, 0.010309) 3 O ( 0.000000, 0.000000, 0.010336) 4 O ( 0.000000, 0.000000, -0.004966) 5 O ( 0.000000, 0.000000, -0.000213) 6 O ( 0.000000, 0.000000, 0.000996) 7 O ( 0.000000, 0.000000, 0.000887) 8 O ( 0.000000, 0.000000, 0.090083) 9 O ( 0.000000, 0.000000, 0.013261) 10 O ( 0.000000, 0.000000, -0.000991) 11 O ( 0.000000, 0.000000, -0.000436) 12 O ( 0.000000, 0.000000, -0.039005) 13 O ( 0.000000, 0.000000, 0.002663) 14 O ( 0.000000, 0.000000, 0.005719) 15 O ( 0.000000, 0.000000, -0.019905) 16 O ( 0.000000, 0.000000, 0.011201) 17 O ( 0.000000, 0.000000, 0.011232) 18 O ( 0.000000, 0.000000, -0.000745) 19 O ( 0.000000, 0.000000, -0.004950) 20 O ( 0.000000, 0.000000, 0.000324) 21 O ( 0.000000, 0.000000, 0.000249) 22 O ( 0.000000, 0.000000, 0.055359) 23 O ( 0.000000, 0.000000, 0.030438) 24 O ( 0.000000, 0.000000, 0.001166) 25 O ( 0.000000, 0.000000, 0.001340) 26 O ( 0.000000, 0.000000, 0.046600) 27 O ( 0.000000, 0.000000, 0.046478) 28 O ( 0.000000, 0.000000, 0.004055) 29 O ( 0.000000, 0.000000, -0.020936) 30 O ( 0.000000, 0.000000, 0.010354) 31 O ( 0.000000, 0.000000, 0.010364) 32 O ( 0.000000, 0.000000, 0.000754) 33 O ( 0.000000, 0.000000, -0.008001) 34 O ( 0.000000, 0.000000, 0.000514) 35 O ( 0.000000, 0.000000, 0.000388) 36 O ( 0.000000, 0.000000, 0.108977) 37 O ( 0.000000, 0.000000, 0.033386) 38 O ( 0.000000, 0.000000, -0.001594) 39 O ( 0.000000, 0.000000, -0.001029) 40 O ( 0.000000, 0.000000, 0.019612) 41 O ( 0.000000, 0.000000, 0.020011) 42 O ( 0.000000, 0.000000, -0.131753) 43 O ( 0.000000, 0.000000, -0.136563) 44 O ( 0.000000, 0.000000, -0.135664) 45 Ru ( 0.000000, 0.000000, 0.146229) 46 Ru ( 0.000000, 0.000000, -0.531242) 47 Ru ( 0.000000, 0.000000, 0.061067) 48 Ru ( 0.000000, 0.000000, -0.032005) 49 Ru ( 0.000000, 0.000000, 0.021585) 50 Ru ( 0.000000, 0.000000, 0.085639) 51 Ru ( 0.000000, 0.000000, -0.018235) 52 Ru ( 0.000000, 0.000000, -0.117092) 53 Ru ( 0.000000, 0.000000, 0.175845) 54 Ru ( 0.000000, 0.000000, -0.538862) 55 Ru ( 0.000000, 0.000000, 0.040535) 56 Ru ( 0.000000, 0.000000, -0.046835) 57 Ru ( 0.000000, 0.000000, -0.047536) 58 Ru ( 0.000000, 0.000000, 0.253388) 59 Ru ( 0.000000, 0.000000, -0.201721) 60 Ru ( 0.000000, 0.000000, 0.174117) 61 Ru ( 0.000000, 0.000000, -0.535194) 62 Ru ( 0.000000, 0.000000, 0.050595) 63 Ru ( 0.000000, 0.000000, -0.038300) 64 Ru ( 0.000000, 0.000000, -0.035460) 65 Ru ( 0.000000, 0.000000, 0.029666) 66 Ru ( 0.000000, 0.000000, -0.161739) 67 O ( 0.000000, 0.000000, -0.126074) 68 O ( 0.000000, 0.000000, -0.140157) 69 O ( 0.000000, 0.000000, -0.025384) 70 O ( 0.000000, 0.000000, 0.002739) 71 Ni ( 0.000000, 0.000000, 0.809924) 72 Ni ( 0.000000, 0.000000, 1.082252) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +398.194268 Potential: -552.513955 External: +0.000000 XC: -384.041414 Entropy (-ST): -1.698030 Local: +23.411095 -------------------------- Free energy: -516.648035 Extrapolated: -515.799020 Dipole-layer corrected work functions: 5.653842, 6.431486 eV Spin contamination: 3.704715 electrons Fermi level: -6.04266 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16158 0.25553 -6.07447 0.19295 0 338 -6.05596 0.17773 -6.04571 0.16921 0 339 -6.05394 0.17605 -6.02590 0.15273 0 340 -5.96339 0.10386 -5.99439 0.12721 1 337 -6.14094 0.24255 -6.10101 0.21395 1 338 -6.06505 0.18524 -6.06747 0.18723 1 339 -6.01871 0.14680 -6.02765 0.15418 1 340 -5.97434 0.11185 -5.96762 0.10691 No gap Forces in eV/Ang: 0 O 0.00093 0.03592 -0.34527 1 O 0.00066 -0.00262 0.44307 2 O -0.47163 -0.00305 -0.66856 3 O 0.47147 -0.00295 -0.66856 4 O 0.00016 0.02033 0.01953 5 O 0.00718 -0.12575 0.03468 6 O -0.04397 0.00398 -0.03177 7 O 0.04552 0.00415 -0.02829 8 O -0.01670 -0.36101 -0.31237 9 O -0.00596 0.03169 0.02527 10 O -0.01570 0.13084 0.09767 11 O 0.00336 0.14333 0.09198 12 O -0.00387 -0.37483 0.03669 13 O -0.04528 -0.13518 -0.02465 14 O 0.00047 -0.01593 -0.36978 15 O 0.00022 0.00377 0.41273 16 O -0.46979 -0.00049 -0.66887 17 O 0.46963 -0.00070 -0.66890 18 O -0.00152 0.01063 -0.01442 19 O 0.00564 -0.00876 0.03190 20 O -0.03825 -0.00854 -0.06001 21 O 0.03970 -0.00790 -0.05716 22 O 0.00190 -0.10857 -0.41540 23 O -0.00920 -0.00124 0.06194 24 O -0.03980 0.01793 0.06409 25 O 0.02525 0.01432 0.06381 26 O 0.01244 0.08938 0.05930 27 O 0.04171 0.07002 0.08256 28 O 0.00075 -0.04665 -0.37601 29 O 0.00017 0.00693 0.43784 30 O -0.46738 0.00293 -0.66759 31 O 0.46697 0.00297 -0.66777 32 O -0.00144 -0.01666 -0.01101 33 O 0.00809 0.01186 0.75717 34 O -0.02704 -0.00080 -0.05615 35 O 0.02800 -0.00153 -0.05361 36 O -0.00761 0.10463 -0.11917 37 O -0.00673 -0.03232 0.06063 38 O 0.01603 0.11069 -0.08582 39 O -0.03559 0.10460 -0.09229 40 O -0.00035 0.00514 0.04699 41 O -0.01213 0.01209 0.04865 42 O 0.00001 0.00083 1.48509 43 O 0.00021 0.00482 1.48020 44 O -0.00003 -0.00557 1.48595 45 Ru 0.00039 0.00344 1.64639 46 Ru 0.00010 -0.00188 -2.42995 47 Ru -0.00193 -0.05146 0.44725 48 Ru -0.00495 0.03763 -0.44436 49 Ru -0.00620 -0.22375 -0.06312 50 Ru -0.00280 0.04097 0.01024 51 Ru 0.00210 0.04523 0.07675 52 Ru -0.00953 0.16911 0.35971 53 Ru 0.00040 0.00200 1.66130 54 Ru 0.00020 -0.00110 -2.42477 55 Ru -0.00062 0.01238 0.48460 56 Ru -0.00440 0.22988 -0.21805 57 Ru -0.00362 0.01687 0.16654 58 Ru -0.00669 -0.00537 0.03302 59 Ru 0.00407 -0.01084 0.06966 60 Ru 0.00036 -0.00572 1.65763 61 Ru 0.00035 0.00106 -2.42263 62 Ru -0.00055 0.01894 0.48721 63 Ru -0.00539 -0.21744 -0.29162 64 Ru -0.00662 0.14920 -0.26896 65 Ru -0.00409 0.01398 0.02145 66 Ru -0.00448 0.04587 0.00206 67 O -0.00238 0.00648 -0.04180 68 O -0.00570 -0.07550 -0.09090 69 O -0.00475 0.01866 0.04183 70 O 0.02131 -0.14965 0.03799 71 Ni -0.00835 -0.13716 0.14561 72 Ni 0.00073 0.29701 -0.30564 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.198335 -0.014745 20.175624 ( 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 -0.016982 0.064033 23.256790 ( 0.0000, 0.0000, 0.0000) 9 O 3.195466 0.010082 22.713749 ( 0.0000, 0.0000, 0.0000) 10 O 1.256197 1.572469 21.359003 ( 0.0000, 0.0000, 0.0000) 11 O 5.139421 1.572663 21.355725 ( 0.0000, 0.0000, 0.0000) 12 O -0.012747 0.040457 25.736939 ( 0.0000, 0.0000, 0.0000) 13 O 4.434581 1.554330 24.672700 ( 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 3.198792 3.118182 20.176787 ( 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 -0.009382 2.981556 23.375347 ( 0.0000, 0.0000, 0.0000) 23 O 3.195879 3.089640 22.722208 ( 0.0000, 0.0000, 0.0000) 24 O 1.238455 4.665590 21.437895 ( 0.0000, 0.0000, 0.0000) 25 O 5.158585 4.666695 21.437806 ( 0.0000, 0.0000, 0.0000) 26 O 4.460338 4.649532 24.664962 ( 0.0000, 0.0000, 0.0000) 27 O 1.917718 4.650691 24.663194 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198997 6.216604 20.181484 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.005807 6.265994 23.399435 ( 0.0000, 0.0000, 0.0000) 37 O 3.196106 6.209714 22.722147 ( 0.0000, 0.0000, 0.0000) 38 O 1.246551 7.773751 21.430263 ( 0.0000, 0.0000, 0.0000) 39 O 5.151327 7.772789 21.429104 ( 0.0000, 0.0000, 0.0000) 40 O 4.428335 7.765924 24.637451 ( 0.0000, 0.0000, 0.0000) 41 O 1.941142 7.766510 24.642900 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000496 0.025294 21.377050 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.198695 1.548725 21.449457 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186191 -0.026417 24.879340 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.012089 1.452743 24.560027 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000202 3.116954 21.395647 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.199166 4.662321 21.463027 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188001 3.148085 24.852144 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.001295 6.231169 21.489861 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.199970 7.767431 21.463358 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.186838 6.213813 24.864087 ( 0.0000, 0.0000, 0.0000) 67 O 3.194930 6.191185 26.566214 ( 0.0000, 0.0000, 0.0000) 68 O 3.192298 3.075886 26.557495 ( 0.0000, 0.0000, 0.0000) 69 O 3.193659 0.026509 26.571222 ( 0.0000, 0.0000, 0.0000) 70 O 1.939227 1.553430 24.668054 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.011298 7.825960 24.564950 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.010514 4.609445 24.386546 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:16:36 -2.05 +inf -516.151210 3 1 +0.7355 iter: 2 15:17:37 -2.54 -2.41 -518.807993 3 1 -0.5595 iter: 3 15:18:37 -2.84 -1.81 -515.836122 3 1 +0.2052 iter: 4 15:19:38 -3.50 -3.01 -515.881114 3 1 +0.3921 iter: 5 15:20:38 -4.02 -2.86 -515.844719 2 1 +0.2809 iter: 6 15:21:38 -4.33 -3.20 -515.831829 3 1 +0.1398 iter: 7 15:22:39 -4.84 -3.21 -515.837602 3 1 +0.1810 iter: 8 15:23:39 -5.09 -3.39 -515.833431 2 1 +0.1461 iter: 9 15:24:39 -5.07 -3.33 -515.833272 2 1 +0.1651 iter: 10 15:25:40 -5.25 -3.47 -515.833348 2 1 +0.1642 iter: 11 15:26:40 -5.30 -3.48 -515.837832 2 1 +0.2173 iter: 12 15:27:41 -5.69 -3.43 -515.833747 2 1 +0.1921 iter: 13 15:28:41 -5.70 -3.64 -515.834569 2 1 +0.1919 iter: 14 15:29:42 -5.41 -3.66 -515.834716 2 1 +0.1901 iter: 15 15:30:42 -5.23 -3.73 -515.834798 2 1 +0.1928 iter: 16 15:31:42 -5.50 -3.84 -515.831489 2 1 +0.1384 iter: 17 15:32:42 -5.66 -3.48 -515.834032 2 1 +0.1680 iter: 18 15:33:43 -6.24 -4.09 -515.834263 2 1 +0.1792 iter: 19 15:34:43 -6.63 -4.07 -515.833874 2 1 +0.1802 iter: 20 15:35:43 -6.83 -4.16 -515.834151 2 1 +0.1839 iter: 21 15:36:43 -6.91 -4.12 -515.833547 2 1 +0.1780 iter: 22 15:37:44 -7.05 -4.24 -515.833904 2 1 +0.1805 iter: 23 15:38:44 -6.99 -4.26 -515.833781 2 1 +0.1790 iter: 24 15:39:45 -7.07 -4.35 -515.833874 2 1 +0.1793 iter: 25 15:40:45 -7.14 -4.38 -515.833524 2 1 +0.1739 iter: 26 15:41:46 -7.17 -4.28 -515.833929 2 1 +0.1769 iter: 27 15:42:46 -7.15 -4.46 -515.833833 2 1 +0.1757 iter: 28 15:43:46 -6.85 -4.48 -515.833880 2 1 +0.1753 iter: 29 15:44:47 -7.09 -4.52 -515.833765 2 1 +0.1732 iter: 30 15:45:47 -7.52 -4.43 -515.834329 2 1 +0.1795 Converged after 30 iterations. Dipole moment: (-49.263512, -58.407552, -0.260531) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.175377) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004344) 1 O ( 0.000000, 0.000000, -0.019952) 2 O ( 0.000000, 0.000000, 0.010890) 3 O ( 0.000000, 0.000000, 0.010916) 4 O ( 0.000000, 0.000000, -0.005262) 5 O ( 0.000000, 0.000000, -0.000014) 6 O ( 0.000000, 0.000000, 0.001027) 7 O ( 0.000000, 0.000000, 0.000910) 8 O ( 0.000000, 0.000000, 0.089622) 9 O ( 0.000000, 0.000000, 0.012543) 10 O ( 0.000000, 0.000000, -0.000958) 11 O ( 0.000000, 0.000000, -0.000367) 12 O ( 0.000000, 0.000000, -0.040838) 13 O ( 0.000000, 0.000000, 0.002693) 14 O ( 0.000000, 0.000000, 0.006135) 15 O ( 0.000000, 0.000000, -0.019892) 16 O ( 0.000000, 0.000000, 0.011526) 17 O ( 0.000000, 0.000000, 0.011561) 18 O ( 0.000000, 0.000000, -0.000693) 19 O ( 0.000000, 0.000000, -0.005286) 20 O ( 0.000000, 0.000000, 0.000318) 21 O ( 0.000000, 0.000000, 0.000245) 22 O ( 0.000000, 0.000000, 0.055021) 23 O ( 0.000000, 0.000000, 0.030584) 24 O ( 0.000000, 0.000000, 0.001683) 25 O ( 0.000000, 0.000000, 0.001861) 26 O ( 0.000000, 0.000000, 0.048046) 27 O ( 0.000000, 0.000000, 0.047669) 28 O ( 0.000000, 0.000000, 0.004266) 29 O ( 0.000000, 0.000000, -0.020858) 30 O ( 0.000000, 0.000000, 0.010668) 31 O ( 0.000000, 0.000000, 0.010677) 32 O ( 0.000000, 0.000000, 0.000809) 33 O ( 0.000000, 0.000000, -0.008561) 34 O ( 0.000000, 0.000000, 0.000547) 35 O ( 0.000000, 0.000000, 0.000415) 36 O ( 0.000000, 0.000000, 0.110294) 37 O ( 0.000000, 0.000000, 0.033562) 38 O ( 0.000000, 0.000000, -0.001698) 39 O ( 0.000000, 0.000000, -0.001074) 40 O ( 0.000000, 0.000000, 0.019470) 41 O ( 0.000000, 0.000000, 0.019842) 42 O ( 0.000000, 0.000000, -0.131634) 43 O ( 0.000000, 0.000000, -0.136788) 44 O ( 0.000000, 0.000000, -0.135255) 45 Ru ( 0.000000, 0.000000, 0.155064) 46 Ru ( 0.000000, 0.000000, -0.536085) 47 Ru ( 0.000000, 0.000000, 0.062067) 48 Ru ( 0.000000, 0.000000, -0.033948) 49 Ru ( 0.000000, 0.000000, 0.024670) 50 Ru ( 0.000000, 0.000000, 0.080624) 51 Ru ( 0.000000, 0.000000, -0.013654) 52 Ru ( 0.000000, 0.000000, -0.125358) 53 Ru ( 0.000000, 0.000000, 0.185731) 54 Ru ( 0.000000, 0.000000, -0.537940) 55 Ru ( 0.000000, 0.000000, 0.041828) 56 Ru ( 0.000000, 0.000000, -0.048235) 57 Ru ( 0.000000, 0.000000, -0.038830) 58 Ru ( 0.000000, 0.000000, 0.256814) 59 Ru ( 0.000000, 0.000000, -0.203846) 60 Ru ( 0.000000, 0.000000, 0.174080) 61 Ru ( 0.000000, 0.000000, -0.532930) 62 Ru ( 0.000000, 0.000000, 0.049902) 63 Ru ( 0.000000, 0.000000, -0.037843) 64 Ru ( 0.000000, 0.000000, -0.035326) 65 Ru ( 0.000000, 0.000000, 0.027267) 66 Ru ( 0.000000, 0.000000, -0.164275) 67 O ( 0.000000, 0.000000, -0.127468) 68 O ( 0.000000, 0.000000, -0.142193) 69 O ( 0.000000, 0.000000, -0.023009) 70 O ( 0.000000, 0.000000, 0.002777) 71 Ni ( 0.000000, 0.000000, 0.799977) 72 Ni ( 0.000000, 0.000000, 1.083990) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +398.444040 Potential: -552.746409 External: +0.000000 XC: -384.091624 Entropy (-ST): -1.693556 Local: +23.406441 -------------------------- Free energy: -516.681107 Extrapolated: -515.834329 Dipole-layer corrected work functions: 5.652989, 6.443418 eV Spin contamination: 3.714397 electrons Fermi level: -6.04820 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16728 0.25562 -6.08028 0.19317 0 338 -6.06327 0.17920 -6.05114 0.16912 0 339 -6.05793 0.17477 -6.03091 0.15229 0 340 -5.96991 0.10456 -6.00062 0.12775 1 337 -6.14474 0.24140 -6.10570 0.21330 1 338 -6.07149 0.18598 -6.07402 0.18806 1 339 -6.02321 0.14595 -6.03567 0.15624 1 340 -5.98144 0.11301 -5.97221 0.10622 No gap Forces in eV/Ang: 0 O 0.00092 0.04133 -0.34279 1 O 0.00061 -0.00271 0.44760 2 O -0.47020 -0.00308 -0.66788 3 O 0.47010 -0.00295 -0.66790 4 O -0.00097 0.03677 0.03097 5 O 0.00640 -0.10705 -0.00989 6 O -0.04401 0.00493 -0.03163 7 O 0.04545 0.00494 -0.02826 8 O 0.03991 -0.20120 -0.06176 9 O -0.00774 0.02569 0.00094 10 O -0.01202 0.03694 0.05104 11 O 0.00053 0.04548 0.05289 12 O 0.01673 -0.36922 -0.02155 13 O -0.08656 -0.11767 -0.03670 14 O 0.00038 -0.01262 -0.36623 15 O 0.00014 0.00295 0.41411 16 O -0.46798 -0.00026 -0.66872 17 O 0.46784 -0.00048 -0.66873 18 O -0.00331 0.01854 -0.00793 19 O 0.00541 0.01225 0.05998 20 O -0.03767 -0.00929 -0.05975 21 O 0.03898 -0.00865 -0.05694 22 O 0.00444 -0.09719 -0.39822 23 O -0.01228 0.00123 0.08189 24 O -0.02273 0.03550 0.05784 25 O 0.00861 0.03127 0.04947 26 O -0.04238 0.11727 -0.00286 27 O 0.05556 0.09853 0.01175 28 O 0.00077 -0.04806 -0.37624 29 O 0.00005 0.00748 0.43954 30 O -0.46532 0.00293 -0.66722 31 O 0.46489 0.00294 -0.66745 32 O -0.00285 -0.01944 0.00131 33 O 0.00713 0.01985 0.75280 34 O -0.02767 -0.00027 -0.05216 35 O 0.02846 -0.00084 -0.04949 36 O -0.01298 0.07272 -0.06584 37 O -0.00932 -0.01711 0.06296 38 O 0.04184 0.10542 -0.12921 39 O -0.06506 0.09322 -0.13935 40 O -0.00545 -0.00989 0.04654 41 O -0.00986 -0.00628 0.06143 42 O 0.00001 0.00225 1.48487 43 O 0.00021 0.00382 1.47939 44 O -0.00003 -0.00592 1.48679 45 Ru 0.00037 0.00292 1.64392 46 Ru 0.00004 -0.00181 -2.42703 47 Ru -0.00157 -0.05408 0.45176 48 Ru -0.00465 0.04929 -0.45070 49 Ru -0.00524 -0.08968 0.01002 50 Ru -0.00359 0.04799 0.04061 51 Ru -0.00537 0.02661 0.07283 52 Ru -0.00697 0.08360 0.30450 53 Ru 0.00039 0.00221 1.66024 54 Ru 0.00020 -0.00112 -2.42142 55 Ru -0.00026 0.01440 0.48549 56 Ru -0.00401 0.20143 -0.21942 57 Ru -0.00296 0.00840 0.08695 58 Ru -0.00481 -0.00177 0.04073 59 Ru 0.01069 -0.04638 0.04162 60 Ru 0.00033 -0.00535 1.65617 61 Ru 0.00039 0.00119 -2.41757 62 Ru -0.00003 0.01847 0.48934 63 Ru -0.00513 -0.20806 -0.32439 64 Ru -0.00723 0.05692 -0.22766 65 Ru -0.00391 0.04006 0.03142 66 Ru 0.00644 0.06118 0.04907 67 O -0.00266 0.00671 -0.02898 68 O -0.00591 -0.08797 -0.03433 69 O 0.00043 0.00841 0.04984 70 O 0.08244 -0.11651 0.00657 71 Ni -0.01072 -0.11162 0.06870 72 Ni 0.01396 0.24318 -0.11951 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.198385 -0.013017 20.177241 ( 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 -0.018166 0.041353 23.245677 ( 0.0000, 0.0000, 0.0000) 9 O 3.195056 0.011978 22.713727 ( 0.0000, 0.0000, 0.0000) 10 O 1.254837 1.580648 21.364387 ( 0.0000, 0.0000, 0.0000) 11 O 5.140065 1.581402 21.360869 ( 0.0000, 0.0000, 0.0000) 12 O -0.012243 0.020830 25.738321 ( 0.0000, 0.0000, 0.0000) 13 O 4.436828 1.548320 24.674459 ( 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 3.198706 3.118547 20.176338 ( 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 -0.009399 2.975528 23.374873 ( 0.0000, 0.0000, 0.0000) 23 O 3.195227 3.089715 22.727872 ( 0.0000, 0.0000, 0.0000) 24 O 1.235886 4.666710 21.441463 ( 0.0000, 0.0000, 0.0000) 25 O 5.159973 4.667515 21.441319 ( 0.0000, 0.0000, 0.0000) 26 O 4.465101 4.651350 24.673079 ( 0.0000, 0.0000, 0.0000) 27 O 1.915369 4.652241 24.671931 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198952 6.215809 20.181209 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006952 6.279278 23.387273 ( 0.0000, 0.0000, 0.0000) 37 O 3.195605 6.207464 22.726928 ( 0.0000, 0.0000, 0.0000) 38 O 1.248005 7.780761 21.424223 ( 0.0000, 0.0000, 0.0000) 39 O 5.148422 7.779296 21.422788 ( 0.0000, 0.0000, 0.0000) 40 O 4.428566 7.766442 24.640419 ( 0.0000, 0.0000, 0.0000) 41 O 1.939938 7.767579 24.645962 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru -0.000004 0.021932 21.372498 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.198477 1.550743 21.450774 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186166 -0.024328 24.884197 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.012458 1.443463 24.562781 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.000172 3.119074 21.401247 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.198616 4.662148 21.465072 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188354 3.149521 24.852268 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000672 6.239140 21.476124 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.199563 7.768518 21.464698 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.186801 6.216507 24.864103 ( 0.0000, 0.0000, 0.0000) 67 O 3.194755 6.191326 26.564048 ( 0.0000, 0.0000, 0.0000) 68 O 3.191658 3.070407 26.554585 ( 0.0000, 0.0000, 0.0000) 69 O 3.193289 0.027745 26.575230 ( 0.0000, 0.0000, 0.0000) 70 O 1.936232 1.547235 24.673806 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.011717 7.817293 24.574073 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.010333 4.626281 24.350263 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:48:00 -1.92 +inf -516.284065 2 1 -0.4684 iter: 2 15:49:01 -2.33 -2.24 -521.662246 3 1 +1.4094 iter: 3 15:50:01 -2.56 -1.75 -515.872386 3 1 +0.9079 iter: 4 15:51:01 -3.26 -2.72 -515.874150 3 1 +0.6044 iter: 5 15:52:02 -3.59 -2.91 -515.854676 3 1 +0.4048 iter: 6 15:53:02 -3.91 -3.16 -515.851631 2 1 +0.2480 iter: 7 15:54:02 -4.44 -3.20 -515.863201 2 1 +0.2864 iter: 8 15:55:03 -4.75 -3.15 -515.854534 2 1 +0.2235 iter: 9 15:56:03 -4.79 -3.34 -515.854833 2 1 +0.2160 iter: 10 15:57:04 -4.87 -3.41 -515.854467 2 1 +0.2103 iter: 11 15:58:04 -5.24 -3.44 -515.863683 2 1 +0.2882 iter: 12 15:59:05 -5.31 -3.23 -515.854093 2 1 +0.2303 iter: 13 16:00:05 -5.46 -3.50 -515.853955 2 1 +0.2123 iter: 14 16:01:06 -5.31 -3.54 -515.854758 2 1 +0.2174 iter: 15 16:02:06 -5.24 -3.69 -515.852904 2 1 +0.1960 iter: 16 16:03:07 -5.29 -3.57 -515.857261 2 1 +0.2465 iter: 17 16:04:07 -5.43 -3.63 -515.855270 2 1 +0.2434 iter: 18 16:05:08 -5.75 -3.89 -515.855033 2 1 +0.2433 iter: 19 16:06:08 -5.91 -3.91 -515.853991 2 1 +0.2303 iter: 20 16:07:09 -6.57 -4.00 -515.854715 2 1 +0.2349 iter: 21 16:08:09 -6.75 -4.03 -515.854438 2 1 +0.2324 iter: 22 16:09:10 -6.65 -4.09 -515.854558 2 1 +0.2328 iter: 23 16:10:10 -6.57 -4.15 -515.854276 2 1 +0.2289 iter: 24 16:11:11 -7.01 -4.13 -515.855116 2 1 +0.2380 iter: 25 16:12:11 -6.84 -4.07 -515.854569 2 1 +0.2340 iter: 26 16:13:12 -6.56 -4.27 -515.854528 2 1 +0.2322 iter: 27 16:14:12 -6.42 -4.33 -515.854379 2 1 +0.2287 iter: 28 16:15:13 -6.66 -4.30 -515.855999 2 1 +0.2469 iter: 29 16:16:13 -6.32 -3.95 -515.854510 2 1 +0.2350 iter: 30 16:17:14 -6.49 -4.46 -515.854505 2 1 +0.2309 iter: 31 16:18:14 -6.76 -4.42 -515.854762 2 1 +0.2320 iter: 32 16:19:14 -7.24 -4.61 -515.854664 2 1 +0.2312 iter: 33 16:20:15 -7.39 -4.60 -515.855039 2 1 +0.2355 iter: 34 16:21:16 -7.79 -4.59 -515.854851 2 1 +0.2343 Converged after 34 iterations. Dipole moment: (-49.074522, -56.022036, -0.260849) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.234236) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004543) 1 O ( 0.000000, 0.000000, -0.019906) 2 O ( 0.000000, 0.000000, 0.011212) 3 O ( 0.000000, 0.000000, 0.011239) 4 O ( 0.000000, 0.000000, -0.005289) 5 O ( 0.000000, 0.000000, 0.000264) 6 O ( 0.000000, 0.000000, 0.001037) 7 O ( 0.000000, 0.000000, 0.000913) 8 O ( 0.000000, 0.000000, 0.090019) 9 O ( 0.000000, 0.000000, 0.011834) 10 O ( 0.000000, 0.000000, -0.000828) 11 O ( 0.000000, 0.000000, -0.000219) 12 O ( 0.000000, 0.000000, -0.038837) 13 O ( 0.000000, 0.000000, 0.002639) 14 O ( 0.000000, 0.000000, 0.006547) 15 O ( 0.000000, 0.000000, -0.019926) 16 O ( 0.000000, 0.000000, 0.011678) 17 O ( 0.000000, 0.000000, 0.011716) 18 O ( 0.000000, 0.000000, -0.000278) 19 O ( 0.000000, 0.000000, -0.005399) 20 O ( 0.000000, 0.000000, 0.000298) 21 O ( 0.000000, 0.000000, 0.000227) 22 O ( 0.000000, 0.000000, 0.055268) 23 O ( 0.000000, 0.000000, 0.030586) 24 O ( 0.000000, 0.000000, 0.002356) 25 O ( 0.000000, 0.000000, 0.002552) 26 O ( 0.000000, 0.000000, 0.049606) 27 O ( 0.000000, 0.000000, 0.048906) 28 O ( 0.000000, 0.000000, 0.004511) 29 O ( 0.000000, 0.000000, -0.020850) 30 O ( 0.000000, 0.000000, 0.010781) 31 O ( 0.000000, 0.000000, 0.010789) 32 O ( 0.000000, 0.000000, 0.001151) 33 O ( 0.000000, 0.000000, -0.009122) 34 O ( 0.000000, 0.000000, 0.000564) 35 O ( 0.000000, 0.000000, 0.000432) 36 O ( 0.000000, 0.000000, 0.112988) 37 O ( 0.000000, 0.000000, 0.033558) 38 O ( 0.000000, 0.000000, -0.001766) 39 O ( 0.000000, 0.000000, -0.001090) 40 O ( 0.000000, 0.000000, 0.019145) 41 O ( 0.000000, 0.000000, 0.019456) 42 O ( 0.000000, 0.000000, -0.131362) 43 O ( 0.000000, 0.000000, -0.136924) 44 O ( 0.000000, 0.000000, -0.135010) 45 Ru ( 0.000000, 0.000000, 0.159322) 46 Ru ( 0.000000, 0.000000, -0.537902) 47 Ru ( 0.000000, 0.000000, 0.062674) 48 Ru ( 0.000000, 0.000000, -0.034977) 49 Ru ( 0.000000, 0.000000, 0.028729) 50 Ru ( 0.000000, 0.000000, 0.079009) 51 Ru ( 0.000000, 0.000000, -0.007145) 52 Ru ( 0.000000, 0.000000, -0.122201) 53 Ru ( 0.000000, 0.000000, 0.191860) 54 Ru ( 0.000000, 0.000000, -0.537131) 55 Ru ( 0.000000, 0.000000, 0.042197) 56 Ru ( 0.000000, 0.000000, -0.048375) 57 Ru ( 0.000000, 0.000000, -0.034551) 58 Ru ( 0.000000, 0.000000, 0.266326) 59 Ru ( 0.000000, 0.000000, -0.203884) 60 Ru ( 0.000000, 0.000000, 0.172312) 61 Ru ( 0.000000, 0.000000, -0.530422) 62 Ru ( 0.000000, 0.000000, 0.049047) 63 Ru ( 0.000000, 0.000000, -0.036760) 64 Ru ( 0.000000, 0.000000, -0.036007) 65 Ru ( 0.000000, 0.000000, 0.024947) 66 Ru ( 0.000000, 0.000000, -0.161233) 67 O ( 0.000000, 0.000000, -0.124201) 68 O ( 0.000000, 0.000000, -0.142029) 69 O ( 0.000000, 0.000000, -0.019456) 70 O ( 0.000000, 0.000000, 0.002714) 71 Ni ( 0.000000, 0.000000, 0.785619) 72 Ni ( 0.000000, 0.000000, 1.093673) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +398.432189 Potential: -552.745550 External: +0.000000 XC: -384.090957 Entropy (-ST): -1.690744 Local: +23.394839 -------------------------- Free energy: -516.700223 Extrapolated: -515.854851 Dipole-layer corrected work functions: 5.653624, 6.445016 eV Spin contamination: 3.681353 electrons Fermi level: -6.04932 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16920 0.25611 -6.07980 0.19188 0 338 -6.06951 0.18344 -6.05100 0.16807 0 339 -6.06023 0.17575 -6.03068 0.15118 0 340 -5.97107 0.10459 -6.00106 0.12722 1 337 -6.14628 0.24168 -6.10525 0.21209 1 338 -6.07329 0.18655 -6.07482 0.18781 1 339 -6.02586 0.14721 -6.03703 0.15644 1 340 -5.98395 0.11405 -5.97094 0.10450 No gap Forces in eV/Ang: 0 O 0.00092 0.04397 -0.33942 1 O 0.00059 -0.00293 0.45064 2 O -0.47102 -0.00309 -0.66794 3 O 0.47096 -0.00293 -0.66798 4 O -0.00242 0.06093 0.03244 5 O 0.00512 -0.08117 -0.06555 6 O -0.04407 0.00538 -0.03206 7 O 0.04545 0.00521 -0.02886 8 O 0.01532 0.16441 0.27260 9 O -0.01035 0.01196 -0.01360 10 O -0.01139 -0.10757 0.00846 11 O 0.00642 -0.11697 0.00542 12 O 0.01792 -0.16449 -0.10193 13 O -0.12951 -0.05528 -0.03446 14 O 0.00027 -0.00741 -0.36578 15 O 0.00012 0.00175 0.41454 16 O -0.46852 0.00031 -0.66916 17 O 0.46841 0.00009 -0.66916 18 O -0.00553 0.02840 -0.00199 19 O 0.00512 0.03207 0.10091 20 O -0.03629 -0.00917 -0.06156 21 O 0.03754 -0.00854 -0.05887 22 O 0.00306 -0.09111 -0.30555 23 O -0.01018 -0.00135 0.08057 24 O 0.01950 0.07085 0.02065 25 O -0.02233 0.06648 0.00752 26 O -0.11090 0.12561 -0.06156 27 O 0.07579 0.11680 -0.08105 28 O 0.00079 -0.04932 -0.37902 29 O -0.00001 0.00795 0.44072 30 O -0.46570 0.00264 -0.66777 31 O 0.46526 0.00263 -0.66801 32 O -0.00487 -0.01525 0.02841 33 O 0.00607 0.02387 0.70881 34 O -0.02901 0.00041 -0.04780 35 O 0.02972 0.00001 -0.04502 36 O 0.00004 0.02955 -0.00242 37 O -0.01283 0.01037 0.03307 38 O 0.08388 0.03176 -0.14066 39 O -0.09485 0.02856 -0.15525 40 O -0.02127 -0.01498 0.03817 41 O 0.01967 -0.01967 0.06346 42 O 0.00002 0.00317 1.48517 43 O 0.00023 0.00322 1.47953 44 O -0.00000 -0.00610 1.48773 45 Ru 0.00032 0.00280 1.64307 46 Ru -0.00004 -0.00188 -2.43075 47 Ru -0.00130 -0.05563 0.46125 48 Ru -0.00428 0.05756 -0.45721 49 Ru -0.00230 0.11252 0.06813 50 Ru -0.00739 0.04727 0.06115 51 Ru -0.01505 0.01581 0.03838 52 Ru -0.00203 -0.15788 0.10588 53 Ru 0.00036 0.00256 1.66050 54 Ru 0.00015 -0.00100 -2.42545 55 Ru -0.00014 0.01781 0.48414 56 Ru -0.00366 0.16330 -0.23252 57 Ru -0.00181 0.00242 0.02466 58 Ru -0.00599 0.02065 0.05046 59 Ru 0.01365 -0.04542 -0.06042 60 Ru 0.00030 -0.00531 1.65738 61 Ru 0.00040 0.00150 -2.41985 62 Ru 0.00031 0.01642 0.49253 63 Ru -0.00490 -0.18769 -0.36630 64 Ru -0.00847 -0.01363 -0.17101 65 Ru -0.00868 0.04335 0.02628 66 Ru 0.01214 0.03735 0.01663 67 O -0.00129 0.01233 0.06333 68 O -0.00489 -0.07815 0.07763 69 O 0.00975 -0.00849 0.07362 70 O 0.12458 -0.04305 -0.02050 71 Ni -0.00640 -0.08473 -0.03110 72 Ni 0.02649 0.15634 0.09777 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.198346 -0.011956 20.177854 ( 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 -0.018000 0.041662 23.247822 ( 0.0000, 0.0000, 0.0000) 9 O 3.194860 0.012381 22.713665 ( 0.0000, 0.0000, 0.0000) 10 O 1.254629 1.579794 21.365097 ( 0.0000, 0.0000, 0.0000) 11 O 5.140120 1.580454 21.361511 ( 0.0000, 0.0000, 0.0000) 12 O -0.011891 0.015591 25.737038 ( 0.0000, 0.0000, 0.0000) 13 O 4.434457 1.546494 24.673608 ( 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 3.198608 3.119066 20.176190 ( 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 -0.009260 2.973662 23.367102 ( 0.0000, 0.0000, 0.0000) 23 O 3.195008 3.089684 22.729504 ( 0.0000, 0.0000, 0.0000) 24 O 1.235960 4.667865 21.442181 ( 0.0000, 0.0000, 0.0000) 25 O 5.159763 4.668581 21.441820 ( 0.0000, 0.0000, 0.0000) 26 O 4.463335 4.653764 24.672385 ( 0.0000, 0.0000, 0.0000) 27 O 1.917055 4.654518 24.670904 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198864 6.215464 20.181538 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007082 6.280234 23.386690 ( 0.0000, 0.0000, 0.0000) 37 O 3.195364 6.207428 22.727832 ( 0.0000, 0.0000, 0.0000) 38 O 1.249340 7.781962 21.421487 ( 0.0000, 0.0000, 0.0000) 39 O 5.146807 7.780399 21.419785 ( 0.0000, 0.0000, 0.0000) 40 O 4.428275 7.766207 24.641282 ( 0.0000, 0.0000, 0.0000) 41 O 1.940131 7.767314 24.647245 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru -0.000076 0.021907 21.373367 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.198349 1.551729 21.451808 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185943 -0.023867 24.885271 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.012569 1.442976 24.567230 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.000221 3.119194 21.402586 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.198495 4.662403 21.466052 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188573 3.148777 24.852053 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000511 6.239848 21.471966 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.199411 7.769343 21.465245 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.186942 6.217440 24.864557 ( 0.0000, 0.0000, 0.0000) 67 O 3.194721 6.191541 26.564683 ( 0.0000, 0.0000, 0.0000) 68 O 3.191547 3.068748 26.555064 ( 0.0000, 0.0000, 0.0000) 69 O 3.193415 0.027726 26.576588 ( 0.0000, 0.0000, 0.0000) 70 O 1.938362 1.545550 24.673614 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.011871 7.815159 24.574340 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.009935 4.630427 24.350582 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:23:29 -3.09 +inf -515.878471 3 1 +0.0454 iter: 2 16:24:29 -3.52 -2.85 -516.244077 3 1 +0.8541 iter: 3 16:25:30 -3.67 -2.35 -515.859395 3 1 +0.4391 iter: 4 16:26:30 -4.43 -3.38 -515.863236 3 1 +0.3135 iter: 5 16:27:31 -4.82 -3.52 -515.864974 2 1 +0.2787 iter: 6 16:28:31 -5.11 -3.66 -515.863757 2 1 +0.2518 iter: 7 16:29:31 -5.47 -3.63 -515.865908 2 1 +0.2702 iter: 8 16:30:32 -5.86 -3.73 -515.864135 2 1 +0.2542 iter: 9 16:31:32 -5.79 -3.80 -515.865046 2 1 +0.2639 iter: 10 16:32:32 -5.90 -3.86 -515.864970 2 1 +0.2654 iter: 11 16:33:33 -6.13 -3.90 -515.865335 2 1 +0.2688 iter: 12 16:34:33 -6.07 -3.89 -515.862653 2 1 +0.2254 iter: 13 16:35:34 -5.94 -3.59 -515.864955 2 1 +0.2501 iter: 14 16:36:34 -5.95 -4.11 -515.864835 2 1 +0.2564 iter: 15 16:37:35 -5.96 -4.25 -515.864247 2 1 +0.2541 iter: 16 16:38:35 -6.92 -4.23 -515.864696 2 1 +0.2597 iter: 17 16:39:36 -6.90 -4.33 -515.864155 2 1 +0.2550 iter: 18 16:40:37 -7.01 -4.24 -515.864247 2 1 +0.2565 iter: 19 16:41:37 -7.13 -4.41 -515.864384 2 1 +0.2588 iter: 20 16:42:37 -7.61 -4.54 -515.864395 2 1 +0.2596 Converged after 20 iterations. Dipole moment: (-49.096949, -55.792225, -0.260367) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.256455) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004605) 1 O ( 0.000000, 0.000000, -0.019870) 2 O ( 0.000000, 0.000000, 0.011392) 3 O ( 0.000000, 0.000000, 0.011418) 4 O ( 0.000000, 0.000000, -0.005264) 5 O ( 0.000000, 0.000000, 0.000222) 6 O ( 0.000000, 0.000000, 0.001043) 7 O ( 0.000000, 0.000000, 0.000918) 8 O ( 0.000000, 0.000000, 0.090067) 9 O ( 0.000000, 0.000000, 0.011743) 10 O ( 0.000000, 0.000000, -0.000733) 11 O ( 0.000000, 0.000000, -0.000130) 12 O ( 0.000000, 0.000000, -0.037899) 13 O ( 0.000000, 0.000000, 0.002592) 14 O ( 0.000000, 0.000000, 0.006685) 15 O ( 0.000000, 0.000000, -0.019928) 16 O ( 0.000000, 0.000000, 0.011806) 17 O ( 0.000000, 0.000000, 0.011844) 18 O ( 0.000000, 0.000000, -0.000124) 19 O ( 0.000000, 0.000000, -0.005345) 20 O ( 0.000000, 0.000000, 0.000297) 21 O ( 0.000000, 0.000000, 0.000224) 22 O ( 0.000000, 0.000000, 0.056145) 23 O ( 0.000000, 0.000000, 0.030850) 24 O ( 0.000000, 0.000000, 0.002428) 25 O ( 0.000000, 0.000000, 0.002621) 26 O ( 0.000000, 0.000000, 0.049998) 27 O ( 0.000000, 0.000000, 0.049322) 28 O ( 0.000000, 0.000000, 0.004541) 29 O ( 0.000000, 0.000000, -0.020821) 30 O ( 0.000000, 0.000000, 0.010866) 31 O ( 0.000000, 0.000000, 0.010874) 32 O ( 0.000000, 0.000000, 0.001254) 33 O ( 0.000000, 0.000000, -0.009172) 34 O ( 0.000000, 0.000000, 0.000562) 35 O ( 0.000000, 0.000000, 0.000432) 36 O ( 0.000000, 0.000000, 0.113904) 37 O ( 0.000000, 0.000000, 0.033644) 38 O ( 0.000000, 0.000000, -0.001703) 39 O ( 0.000000, 0.000000, -0.001024) 40 O ( 0.000000, 0.000000, 0.019008) 41 O ( 0.000000, 0.000000, 0.019298) 42 O ( 0.000000, 0.000000, -0.131587) 43 O ( 0.000000, 0.000000, -0.137231) 44 O ( 0.000000, 0.000000, -0.135204) 45 Ru ( 0.000000, 0.000000, 0.161439) 46 Ru ( 0.000000, 0.000000, -0.539764) 47 Ru ( 0.000000, 0.000000, 0.063162) 48 Ru ( 0.000000, 0.000000, -0.035583) 49 Ru ( 0.000000, 0.000000, 0.030159) 50 Ru ( 0.000000, 0.000000, 0.079695) 51 Ru ( 0.000000, 0.000000, -0.005177) 52 Ru ( 0.000000, 0.000000, -0.118438) 53 Ru ( 0.000000, 0.000000, 0.195280) 54 Ru ( 0.000000, 0.000000, -0.538090) 55 Ru ( 0.000000, 0.000000, 0.042283) 56 Ru ( 0.000000, 0.000000, -0.048337) 57 Ru ( 0.000000, 0.000000, -0.034582) 58 Ru ( 0.000000, 0.000000, 0.271270) 59 Ru ( 0.000000, 0.000000, -0.205531) 60 Ru ( 0.000000, 0.000000, 0.172257) 61 Ru ( 0.000000, 0.000000, -0.530796) 62 Ru ( 0.000000, 0.000000, 0.048961) 63 Ru ( 0.000000, 0.000000, -0.036851) 64 Ru ( 0.000000, 0.000000, -0.035938) 65 Ru ( 0.000000, 0.000000, 0.023491) 66 Ru ( 0.000000, 0.000000, -0.160181) 67 O ( 0.000000, 0.000000, -0.123244) 68 O ( 0.000000, 0.000000, -0.143250) 69 O ( 0.000000, 0.000000, -0.018302) 70 O ( 0.000000, 0.000000, 0.002648) 71 Ni ( 0.000000, 0.000000, 0.780250) 72 Ni ( 0.000000, 0.000000, 1.099264) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +397.908734 Potential: -552.301246 External: +0.000000 XC: -384.024151 Entropy (-ST): -1.690083 Local: +23.397310 -------------------------- Free energy: -516.709437 Extrapolated: -515.864395 Dipole-layer corrected work functions: 5.653600, 6.443530 eV Spin contamination: 3.678595 electrons Fermi level: -6.04857 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16874 0.25628 -6.07794 0.19097 0 338 -6.06944 0.18400 -6.05026 0.16808 0 339 -6.06089 0.17692 -6.02805 0.14963 0 340 -5.97086 0.10498 -5.99937 0.12648 1 337 -6.14710 0.24273 -6.10450 0.21210 1 338 -6.07331 0.18718 -6.07269 0.18667 1 339 -6.02703 0.14879 -6.03412 0.15465 1 340 -5.98353 0.11430 -5.96885 0.10355 No gap Forces in eV/Ang: 0 O 0.00089 0.04220 -0.33748 1 O 0.00055 -0.00285 0.45142 2 O -0.47138 -0.00299 -0.66750 3 O 0.47133 -0.00283 -0.66754 4 O -0.00306 0.06969 0.03111 5 O 0.00498 -0.07054 -0.05844 6 O -0.04408 0.00532 -0.03181 7 O 0.04543 0.00507 -0.02875 8 O 0.01485 0.15071 0.24447 9 O -0.01213 0.00095 -0.02111 10 O -0.00709 -0.09307 -0.00454 11 O 0.00094 -0.09888 -0.01032 12 O 0.00250 -0.14301 -0.08142 13 O -0.08145 -0.05205 -0.01552 14 O 0.00022 -0.00743 -0.36634 15 O 0.00016 0.00150 0.41527 16 O -0.46857 0.00036 -0.66896 17 O 0.46848 0.00016 -0.66895 18 O -0.00611 0.02673 0.00605 19 O 0.00505 0.03102 0.10642 20 O -0.03587 -0.00831 -0.06226 21 O 0.03708 -0.00770 -0.05980 22 O -0.00023 -0.06515 -0.20034 23 O -0.00842 -0.00001 0.08839 24 O 0.01914 0.06824 0.00591 25 O -0.02391 0.06363 -0.00570 26 O -0.07729 0.10749 -0.05765 27 O 0.05150 0.09879 -0.07723 28 O 0.00075 -0.04661 -0.37665 29 O 0.00002 0.00789 0.44098 30 O -0.46619 0.00250 -0.66778 31 O 0.46577 0.00249 -0.66801 32 O -0.00620 -0.01448 0.03570 33 O 0.00597 0.02260 0.70920 34 O -0.03132 0.00014 -0.04724 35 O 0.03199 -0.00022 -0.04448 36 O -0.00002 0.04232 -0.02901 37 O -0.01358 0.02124 0.02417 38 O 0.05616 0.02637 -0.12601 39 O -0.06657 0.02525 -0.13736 40 O -0.01963 -0.01549 0.02995 41 O 0.02243 -0.02087 0.05718 42 O 0.00003 0.00312 1.48432 43 O 0.00025 0.00303 1.47881 44 O 0.00001 -0.00596 1.48714 45 Ru 0.00032 0.00292 1.64410 46 Ru -0.00008 -0.00219 -2.43134 47 Ru -0.00111 -0.05303 0.46969 48 Ru -0.00412 0.05832 -0.45369 49 Ru -0.00333 0.12253 0.07114 50 Ru -0.00638 0.03854 0.03931 51 Ru -0.01231 -0.01199 0.03981 52 Ru -0.00218 -0.11582 0.00462 53 Ru 0.00034 0.00255 1.66115 54 Ru 0.00008 -0.00076 -2.42605 55 Ru -0.00026 0.01886 0.48766 56 Ru -0.00350 0.15793 -0.23868 57 Ru -0.00176 0.00323 -0.03246 58 Ru -0.00581 0.01969 0.04109 59 Ru 0.00823 -0.00604 -0.03820 60 Ru 0.00030 -0.00533 1.65852 61 Ru 0.00037 0.00156 -2.42004 62 Ru 0.00023 0.01448 0.49709 63 Ru -0.00473 -0.18251 -0.37431 64 Ru -0.00646 -0.00977 -0.08950 65 Ru -0.00892 0.01822 0.02149 66 Ru 0.00841 0.02497 0.04016 67 O -0.00161 0.01464 0.05683 68 O -0.00577 -0.07116 0.05258 69 O 0.01240 -0.01326 0.06770 70 O 0.06491 -0.03598 -0.00776 71 Ni -0.00300 -0.08041 -0.05260 72 Ni 0.02274 0.07318 0.07542 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.198168 -0.007829 20.179840 ( 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 -0.017210 0.046022 23.257250 ( 0.0000, 0.0000, 0.0000) 9 O 3.194108 0.012983 22.712931 ( 0.0000, 0.0000, 0.0000) 10 O 1.254200 1.575913 21.366128 ( 0.0000, 0.0000, 0.0000) 11 O 5.140050 1.576315 21.362194 ( 0.0000, 0.0000, 0.0000) 12 O -0.011457 0.001206 25.732880 ( 0.0000, 0.0000, 0.0000) 13 O 4.428117 1.541230 24.671520 ( 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 3.198235 3.120810 20.176181 ( 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 -0.009001 2.968866 23.346083 ( 0.0000, 0.0000, 0.0000) 23 O 3.194390 3.089641 22.735140 ( 0.0000, 0.0000, 0.0000) 24 O 1.236627 4.671895 21.443485 ( 0.0000, 0.0000, 0.0000) 25 O 5.158675 4.672309 21.442408 ( 0.0000, 0.0000, 0.0000) 26 O 4.458039 4.661319 24.669067 ( 0.0000, 0.0000, 0.0000) 27 O 1.921831 4.661563 24.666375 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198488 6.214381 20.183246 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007344 6.282842 23.384708 ( 0.0000, 0.0000, 0.0000) 37 O 3.194510 6.208187 22.730005 ( 0.0000, 0.0000, 0.0000) 38 O 1.252798 7.784960 21.413024 ( 0.0000, 0.0000, 0.0000) 39 O 5.142549 7.783218 21.410545 ( 0.0000, 0.0000, 0.0000) 40 O 4.427211 7.765269 24.643603 ( 0.0000, 0.0000, 0.0000) 41 O 1.941189 7.766149 24.651190 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru -0.000323 0.024188 21.377277 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.197954 1.554576 21.454398 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185240 -0.023866 24.888529 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.012881 1.442179 24.576046 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.000349 3.119432 21.403481 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.198123 4.663377 21.468893 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189092 3.147831 24.851739 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000086 6.241169 21.462959 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198883 7.770950 21.466812 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.187338 6.219754 24.867245 ( 0.0000, 0.0000, 0.0000) 67 O 3.194605 6.192424 26.567192 ( 0.0000, 0.0000, 0.0000) 68 O 3.191177 3.063773 26.556451 ( 0.0000, 0.0000, 0.0000) 69 O 3.194069 0.027214 26.580797 ( 0.0000, 0.0000, 0.0000) 70 O 1.943468 1.541057 24.672923 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.012197 7.808903 24.572861 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.008635 4.638845 24.354732 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:44:50 -2.28 +inf -515.969294 3 1 -0.0449 iter: 2 16:45:51 -2.87 -2.58 -516.878519 3 1 +1.1618 iter: 3 16:46:51 -3.15 -2.13 -515.877935 3 1 +0.5342 iter: 4 16:47:52 -3.91 -2.90 -515.882641 3 1 +0.3849 iter: 5 16:48:52 -4.28 -3.13 -515.881508 2 1 +0.3316 iter: 6 16:49:52 -4.53 -3.23 -515.879455 2 1 +0.3239 iter: 7 16:50:53 -4.73 -3.36 -515.876223 2 1 +0.2522 iter: 8 16:51:53 -4.92 -3.19 -515.882343 2 1 +0.3324 iter: 9 16:52:54 -5.01 -3.30 -515.879909 2 1 +0.3433 iter: 10 16:53:54 -5.19 -3.37 -515.878637 2 1 +0.3387 iter: 11 16:54:55 -5.22 -3.45 -515.876281 2 1 +0.3079 iter: 12 16:55:55 -5.66 -3.63 -515.878823 2 1 +0.3302 iter: 13 16:56:56 -5.39 -3.54 -515.875032 2 1 +0.2891 iter: 14 16:57:57 -5.65 -3.56 -515.875226 2 1 +0.2888 iter: 15 16:58:57 -5.88 -3.66 -515.875582 2 1 +0.3006 iter: 16 16:59:58 -6.25 -3.82 -515.875191 2 1 +0.3004 iter: 17 17:00:58 -6.28 -3.83 -515.876287 2 1 +0.3153 iter: 18 17:01:59 -6.90 -3.86 -515.875688 2 1 +0.3115 iter: 19 17:03:00 -6.69 -3.95 -515.876168 2 1 +0.3147 iter: 20 17:04:01 -6.43 -3.94 -515.875952 2 1 +0.3106 iter: 21 17:05:01 -6.35 -4.04 -515.876595 2 1 +0.3173 iter: 22 17:06:02 -6.12 -4.04 -515.875431 2 1 +0.3049 iter: 23 17:07:02 -6.31 -4.08 -515.875863 2 1 +0.3084 iter: 24 17:08:02 -6.56 -4.33 -515.875758 2 1 +0.3096 iter: 25 17:09:03 -6.79 -4.36 -515.876052 2 1 +0.3147 iter: 26 17:10:03 -7.56 -4.58 -515.875863 2 1 +0.3140 Converged after 26 iterations. Dipole moment: (-49.152115, -55.425959, -0.258203) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.311131) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004637) 1 O ( 0.000000, 0.000000, -0.019766) 2 O ( 0.000000, 0.000000, 0.011537) 3 O ( 0.000000, 0.000000, 0.011562) 4 O ( 0.000000, 0.000000, -0.005089) 5 O ( 0.000000, 0.000000, 0.000170) 6 O ( 0.000000, 0.000000, 0.001034) 7 O ( 0.000000, 0.000000, 0.000913) 8 O ( 0.000000, 0.000000, 0.090244) 9 O ( 0.000000, 0.000000, 0.011844) 10 O ( 0.000000, 0.000000, -0.000508) 11 O ( 0.000000, 0.000000, 0.000053) 12 O ( 0.000000, 0.000000, -0.034209) 13 O ( 0.000000, 0.000000, 0.002451) 14 O ( 0.000000, 0.000000, 0.006825) 15 O ( 0.000000, 0.000000, -0.019935) 16 O ( 0.000000, 0.000000, 0.011921) 17 O ( 0.000000, 0.000000, 0.011954) 18 O ( 0.000000, 0.000000, 0.000191) 19 O ( 0.000000, 0.000000, -0.005132) 20 O ( 0.000000, 0.000000, 0.000301) 21 O ( 0.000000, 0.000000, 0.000225) 22 O ( 0.000000, 0.000000, 0.058007) 23 O ( 0.000000, 0.000000, 0.031035) 24 O ( 0.000000, 0.000000, 0.002441) 25 O ( 0.000000, 0.000000, 0.002613) 26 O ( 0.000000, 0.000000, 0.050085) 27 O ( 0.000000, 0.000000, 0.049607) 28 O ( 0.000000, 0.000000, 0.004530) 29 O ( 0.000000, 0.000000, -0.020743) 30 O ( 0.000000, 0.000000, 0.010901) 31 O ( 0.000000, 0.000000, 0.010909) 32 O ( 0.000000, 0.000000, 0.001461) 33 O ( 0.000000, 0.000000, -0.009141) 34 O ( 0.000000, 0.000000, 0.000542) 35 O ( 0.000000, 0.000000, 0.000426) 36 O ( 0.000000, 0.000000, 0.115618) 37 O ( 0.000000, 0.000000, 0.033438) 38 O ( 0.000000, 0.000000, -0.001504) 39 O ( 0.000000, 0.000000, -0.000843) 40 O ( 0.000000, 0.000000, 0.018662) 41 O ( 0.000000, 0.000000, 0.018907) 42 O ( 0.000000, 0.000000, -0.131818) 43 O ( 0.000000, 0.000000, -0.137477) 44 O ( 0.000000, 0.000000, -0.135413) 45 Ru ( 0.000000, 0.000000, 0.162861) 46 Ru ( 0.000000, 0.000000, -0.541056) 47 Ru ( 0.000000, 0.000000, 0.063824) 48 Ru ( 0.000000, 0.000000, -0.036187) 49 Ru ( 0.000000, 0.000000, 0.032011) 50 Ru ( 0.000000, 0.000000, 0.085681) 51 Ru ( 0.000000, 0.000000, -0.003357) 52 Ru ( 0.000000, 0.000000, -0.104867) 53 Ru ( 0.000000, 0.000000, 0.198789) 54 Ru ( 0.000000, 0.000000, -0.538885) 55 Ru ( 0.000000, 0.000000, 0.041949) 56 Ru ( 0.000000, 0.000000, -0.047634) 57 Ru ( 0.000000, 0.000000, -0.039363) 58 Ru ( 0.000000, 0.000000, 0.278112) 59 Ru ( 0.000000, 0.000000, -0.205171) 60 Ru ( 0.000000, 0.000000, 0.171624) 61 Ru ( 0.000000, 0.000000, -0.530994) 62 Ru ( 0.000000, 0.000000, 0.049365) 63 Ru ( 0.000000, 0.000000, -0.037029) 64 Ru ( 0.000000, 0.000000, -0.038530) 65 Ru ( 0.000000, 0.000000, 0.019409) 66 Ru ( 0.000000, 0.000000, -0.153819) 67 O ( 0.000000, 0.000000, -0.119080) 68 O ( 0.000000, 0.000000, -0.143883) 69 O ( 0.000000, 0.000000, -0.017233) 70 O ( 0.000000, 0.000000, 0.002439) 71 Ni ( 0.000000, 0.000000, 0.768015) 72 Ni ( 0.000000, 0.000000, 1.113888) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +396.854837 Potential: -551.399709 External: +0.000000 XC: -383.890281 Entropy (-ST): -1.688833 Local: +23.403706 -------------------------- Free energy: -516.720280 Extrapolated: -515.875863 Dipole-layer corrected work functions: 5.653775, 6.437141 eV Spin contamination: 3.651460 electrons Fermi level: -6.04546 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16647 0.25677 -6.07106 0.18788 0 338 -6.06655 0.18418 -6.04654 0.16757 0 339 -6.06080 0.17943 -6.02341 0.14837 0 340 -5.96837 0.10543 -5.99406 0.12476 1 337 -6.14735 0.24492 -6.10088 0.21171 1 338 -6.07185 0.18853 -6.06722 0.18473 1 339 -6.02855 0.15261 -6.02645 0.15087 1 340 -5.98081 0.11460 -5.96175 0.10072 No gap Forces in eV/Ang: 0 O 0.00084 0.03799 -0.33419 1 O 0.00049 -0.00276 0.45292 2 O -0.47155 -0.00252 -0.66780 3 O 0.47153 -0.00234 -0.66781 4 O -0.00387 0.05194 0.01747 5 O 0.00501 -0.05645 -0.02868 6 O -0.04351 0.00646 -0.03494 7 O 0.04471 0.00608 -0.03242 8 O 0.02802 0.07765 0.02774 9 O -0.01237 -0.00850 -0.01474 10 O 0.01098 -0.03522 -0.02163 11 O -0.01730 -0.03061 -0.03026 12 O 0.00027 -0.02665 0.01228 13 O 0.06339 -0.01154 0.00381 14 O 0.00018 -0.00890 -0.36554 15 O 0.00035 0.00076 0.41782 16 O -0.46819 0.00022 -0.66948 17 O 0.46815 0.00004 -0.66944 18 O -0.00530 0.01903 0.01461 19 O 0.00515 0.02953 0.12134 20 O -0.03438 -0.00658 -0.06376 21 O 0.03537 -0.00605 -0.06212 22 O -0.00205 0.04411 0.31231 23 O 0.00097 -0.00304 0.04242 24 O -0.00406 0.03278 -0.02145 25 O -0.00253 0.02983 -0.02729 26 O 0.02260 0.00020 -0.04534 27 O -0.02868 -0.00589 -0.03575 28 O 0.00069 -0.03836 -0.38013 29 O 0.00019 0.00820 0.44325 30 O -0.46712 0.00221 -0.66822 31 O 0.46674 0.00218 -0.66839 32 O -0.00660 0.00857 0.01965 33 O 0.00553 0.02071 0.66079 34 O -0.03573 0.00126 -0.04120 35 O 0.03620 0.00105 -0.03893 36 O 0.00087 0.04083 -0.11830 37 O -0.00739 0.04941 -0.01791 38 O -0.03640 -0.00452 -0.03429 39 O 0.02047 0.00905 -0.03976 40 O 0.01260 -0.00293 0.00903 41 O -0.00118 -0.00620 0.03658 42 O 0.00003 0.00284 1.48547 43 O 0.00031 0.00275 1.48059 44 O 0.00005 -0.00587 1.48854 45 Ru 0.00030 0.00255 1.64507 46 Ru -0.00022 -0.00337 -2.43172 47 Ru -0.00077 -0.04608 0.48901 48 Ru -0.00377 0.05567 -0.45340 49 Ru -0.00668 0.05356 0.06760 50 Ru -0.00505 0.02173 0.02354 51 Ru -0.00937 -0.02113 0.07981 52 Ru -0.00372 -0.10323 -0.17064 53 Ru 0.00030 0.00295 1.65973 54 Ru -0.00015 0.00018 -2.42680 55 Ru -0.00088 0.02510 0.49417 56 Ru -0.00308 0.13586 -0.25894 57 Ru -0.00286 0.01522 -0.08632 58 Ru -0.00672 0.01277 0.03357 59 Ru -0.00822 0.06038 -0.00735 60 Ru 0.00029 -0.00491 1.66009 61 Ru 0.00023 0.00162 -2.41968 62 Ru -0.00022 0.00641 0.51447 63 Ru -0.00425 -0.16096 -0.37829 64 Ru -0.00513 0.02143 0.00636 65 Ru -0.00883 0.00745 -0.01482 66 Ru 0.00128 -0.01356 0.06754 67 O -0.00156 0.01636 0.04758 68 O -0.01155 -0.02918 -0.02390 69 O 0.00916 -0.02212 0.02231 70 O -0.08670 0.01467 0.01273 71 Ni 0.00652 -0.07385 -0.07247 72 Ni 0.00641 -0.05145 -0.03627 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.198136 -0.007091 20.180206 ( 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 -0.017171 0.044671 23.256952 ( 0.0000, 0.0000, 0.0000) 9 O 3.193934 0.013072 22.712693 ( 0.0000, 0.0000, 0.0000) 10 O 1.254123 1.576392 21.366438 ( 0.0000, 0.0000, 0.0000) 11 O 5.140000 1.576888 21.362372 ( 0.0000, 0.0000, 0.0000) 12 O -0.011413 -0.000240 25.733128 ( 0.0000, 0.0000, 0.0000) 13 O 4.429557 1.540818 24.672098 ( 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 3.198174 3.121014 20.176337 ( 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 -0.009085 2.968723 23.352070 ( 0.0000, 0.0000, 0.0000) 23 O 3.194346 3.089617 22.736197 ( 0.0000, 0.0000, 0.0000) 24 O 1.236297 4.672364 21.443545 ( 0.0000, 0.0000, 0.0000) 25 O 5.158809 4.672712 21.442416 ( 0.0000, 0.0000, 0.0000) 26 O 4.459170 4.661134 24.669833 ( 0.0000, 0.0000, 0.0000) 27 O 1.920687 4.661298 24.667386 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198420 6.214448 20.183468 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007428 6.285188 23.381634 ( 0.0000, 0.0000, 0.0000) 37 O 3.194383 6.208485 22.730280 ( 0.0000, 0.0000, 0.0000) 38 O 1.252569 7.785521 21.412143 ( 0.0000, 0.0000, 0.0000) 39 O 5.142451 7.783905 21.409589 ( 0.0000, 0.0000, 0.0000) 40 O 4.427383 7.765370 24.643997 ( 0.0000, 0.0000, 0.0000) 41 O 1.941048 7.766278 24.651865 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru -0.000455 0.025326 21.377305 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.197868 1.554953 21.454813 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185124 -0.023818 24.889955 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.012924 1.437851 24.572438 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.000431 3.119938 21.402984 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.197971 4.663547 21.469473 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189047 3.148855 24.851301 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000057 6.242244 21.461724 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.198725 7.771111 21.466726 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.187370 6.219727 24.867781 ( 0.0000, 0.0000, 0.0000) 67 O 3.194571 6.192612 26.567607 ( 0.0000, 0.0000, 0.0000) 68 O 3.190958 3.062906 26.556001 ( 0.0000, 0.0000, 0.0000) 69 O 3.194114 0.027104 26.581489 ( 0.0000, 0.0000, 0.0000) 70 O 1.941769 1.540948 24.673976 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.012145 7.807210 24.573127 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.008545 4.639939 24.348748 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:12:16 -3.23 +inf -516.090369 3 1 +0.7578 iter: 2 17:13:17 -3.06 -2.50 -517.845255 3 1 -0.5942 iter: 3 17:14:17 -3.11 -1.89 -515.868517 3 1 +0.1947 iter: 4 17:15:18 -3.78 -3.37 -515.897901 3 1 +0.3906 iter: 5 17:16:18 -4.28 -3.14 -515.885084 2 1 +0.3711 iter: 6 17:17:19 -4.82 -3.53 -515.877456 3 1 +0.3124 iter: 7 17:18:19 -5.43 -3.79 -515.879913 2 1 +0.3200 iter: 8 17:19:19 -5.81 -3.94 -515.878602 2 1 +0.3098 iter: 9 17:20:20 -6.15 -3.96 -515.878655 2 1 +0.3097 iter: 10 17:21:20 -6.37 -4.02 -515.878640 2 1 +0.3083 iter: 11 17:22:21 -6.22 -4.05 -515.880640 2 1 +0.3312 iter: 12 17:23:21 -6.49 -3.84 -515.879031 2 1 +0.3211 iter: 13 17:24:22 -6.59 -4.21 -515.879116 2 1 +0.3188 iter: 14 17:25:22 -6.39 -4.25 -515.879248 2 1 +0.3186 iter: 15 17:26:22 -6.39 -4.27 -515.877672 2 1 +0.2979 iter: 16 17:27:23 -6.41 -3.90 -515.879418 2 1 +0.3137 iter: 17 17:28:23 -6.76 -4.30 -515.879205 2 1 +0.3157 iter: 18 17:29:24 -6.96 -4.51 -515.879012 2 1 +0.3147 iter: 19 17:30:24 -7.58 -4.64 -515.879097 2 1 +0.3147 Converged after 19 iterations. Dipole moment: (-49.132611, -55.368469, -0.259452) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.314821) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004620) 1 O ( 0.000000, 0.000000, -0.019775) 2 O ( 0.000000, 0.000000, 0.011599) 3 O ( 0.000000, 0.000000, 0.011623) 4 O ( 0.000000, 0.000000, -0.004973) 5 O ( 0.000000, 0.000000, 0.000137) 6 O ( 0.000000, 0.000000, 0.001015) 7 O ( 0.000000, 0.000000, 0.000897) 8 O ( 0.000000, 0.000000, 0.089649) 9 O ( 0.000000, 0.000000, 0.011755) 10 O ( 0.000000, 0.000000, -0.000530) 11 O ( 0.000000, 0.000000, 0.000019) 12 O ( 0.000000, 0.000000, -0.033148) 13 O ( 0.000000, 0.000000, 0.002415) 14 O ( 0.000000, 0.000000, 0.006936) 15 O ( 0.000000, 0.000000, -0.019959) 16 O ( 0.000000, 0.000000, 0.011951) 17 O ( 0.000000, 0.000000, 0.011982) 18 O ( 0.000000, 0.000000, 0.000428) 19 O ( 0.000000, 0.000000, -0.005124) 20 O ( 0.000000, 0.000000, 0.000294) 21 O ( 0.000000, 0.000000, 0.000219) 22 O ( 0.000000, 0.000000, 0.057970) 23 O ( 0.000000, 0.000000, 0.031013) 24 O ( 0.000000, 0.000000, 0.002416) 25 O ( 0.000000, 0.000000, 0.002579) 26 O ( 0.000000, 0.000000, 0.050115) 27 O ( 0.000000, 0.000000, 0.049667) 28 O ( 0.000000, 0.000000, 0.004508) 29 O ( 0.000000, 0.000000, -0.020752) 30 O ( 0.000000, 0.000000, 0.010894) 31 O ( 0.000000, 0.000000, 0.010902) 32 O ( 0.000000, 0.000000, 0.001585) 33 O ( 0.000000, 0.000000, -0.009217) 34 O ( 0.000000, 0.000000, 0.000539) 35 O ( 0.000000, 0.000000, 0.000426) 36 O ( 0.000000, 0.000000, 0.115897) 37 O ( 0.000000, 0.000000, 0.033192) 38 O ( 0.000000, 0.000000, -0.001533) 39 O ( 0.000000, 0.000000, -0.000887) 40 O ( 0.000000, 0.000000, 0.018397) 41 O ( 0.000000, 0.000000, 0.018635) 42 O ( 0.000000, 0.000000, -0.131636) 43 O ( 0.000000, 0.000000, -0.137349) 44 O ( 0.000000, 0.000000, -0.135189) 45 Ru ( 0.000000, 0.000000, 0.163474) 46 Ru ( 0.000000, 0.000000, -0.541470) 47 Ru ( 0.000000, 0.000000, 0.064113) 48 Ru ( 0.000000, 0.000000, -0.036233) 49 Ru ( 0.000000, 0.000000, 0.032737) 50 Ru ( 0.000000, 0.000000, 0.089318) 51 Ru ( 0.000000, 0.000000, -0.003112) 52 Ru ( 0.000000, 0.000000, -0.100355) 53 Ru ( 0.000000, 0.000000, 0.200824) 54 Ru ( 0.000000, 0.000000, -0.539135) 55 Ru ( 0.000000, 0.000000, 0.041604) 56 Ru ( 0.000000, 0.000000, -0.047224) 57 Ru ( 0.000000, 0.000000, -0.042729) 58 Ru ( 0.000000, 0.000000, 0.281334) 59 Ru ( 0.000000, 0.000000, -0.205551) 60 Ru ( 0.000000, 0.000000, 0.171173) 61 Ru ( 0.000000, 0.000000, -0.530902) 62 Ru ( 0.000000, 0.000000, 0.049705) 63 Ru ( 0.000000, 0.000000, -0.037069) 64 Ru ( 0.000000, 0.000000, -0.040518) 65 Ru ( 0.000000, 0.000000, 0.016357) 66 Ru ( 0.000000, 0.000000, -0.151464) 67 O ( 0.000000, 0.000000, -0.117874) 68 O ( 0.000000, 0.000000, -0.144116) 69 O ( 0.000000, 0.000000, -0.016737) 70 O ( 0.000000, 0.000000, 0.002395) 71 Ni ( 0.000000, 0.000000, 0.760556) 72 Ni ( 0.000000, 0.000000, 1.119108) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +397.228500 Potential: -551.718343 External: +0.000000 XC: -383.947842 Entropy (-ST): -1.688984 Local: +23.403080 -------------------------- Free energy: -516.723589 Extrapolated: -515.879097 Dipole-layer corrected work functions: 5.653001, 6.440155 eV Spin contamination: 3.649838 electrons Fermi level: -6.04658 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16783 0.25692 -6.07205 0.18778 0 338 -6.06745 0.18399 -6.04772 0.16761 0 339 -6.06103 0.17869 -6.02500 0.14875 0 340 -5.97001 0.10581 -5.99649 0.12578 1 337 -6.14715 0.24406 -6.10111 0.21102 1 338 -6.07282 0.18841 -6.06915 0.18539 1 339 -6.02905 0.15210 -6.02945 0.15242 1 340 -5.98248 0.11501 -5.96256 0.10050 No gap Forces in eV/Ang: 0 O 0.00082 0.03970 -0.33348 1 O 0.00045 -0.00290 0.45228 2 O -0.47193 -0.00244 -0.66677 3 O 0.47191 -0.00227 -0.66678 4 O -0.00437 0.05107 0.01666 5 O 0.00489 -0.04702 -0.03513 6 O -0.04337 0.00691 -0.03385 7 O 0.04451 0.00653 -0.03144 8 O 0.02621 0.06299 0.01591 9 O -0.01325 -0.00808 -0.01074 10 O 0.00583 -0.02792 -0.00797 11 O -0.01270 -0.02570 -0.01573 12 O -0.00052 -0.05720 -0.00513 13 O 0.01782 -0.03335 -0.00015 14 O 0.00014 -0.00827 -0.36447 15 O 0.00035 0.00062 0.41739 16 O -0.46845 0.00025 -0.66857 17 O 0.46843 0.00008 -0.66854 18 O -0.00596 0.01944 0.01522 19 O 0.00507 0.03315 0.11350 20 O -0.03449 -0.00665 -0.06305 21 O 0.03548 -0.00615 -0.06161 22 O -0.00270 -0.00547 0.12418 23 O 0.00083 -0.00861 0.04713 24 O 0.00057 0.03181 -0.01453 25 O -0.00653 0.02931 -0.02045 26 O -0.00224 0.02841 -0.05221 27 O -0.00848 0.02349 -0.04787 28 O 0.00069 -0.03805 -0.37825 29 O 0.00019 0.00855 0.44319 30 O -0.46734 0.00213 -0.66722 31 O 0.46697 0.00210 -0.66738 32 O -0.00695 0.00422 0.01888 33 O 0.00502 0.02098 0.66347 34 O -0.03600 0.00157 -0.04000 35 O 0.03645 0.00142 -0.03787 36 O 0.00341 0.02635 -0.07271 37 O -0.00761 0.04393 -0.01441 38 O -0.02256 0.00148 -0.03880 39 O 0.00753 0.01356 -0.04539 40 O 0.00607 -0.01363 0.01284 41 O 0.00643 -0.01554 0.03892 42 O 0.00003 0.00291 1.48618 43 O 0.00031 0.00261 1.48161 44 O 0.00006 -0.00593 1.48940 45 Ru 0.00029 0.00254 1.64596 46 Ru -0.00024 -0.00347 -2.43071 47 Ru -0.00071 -0.04442 0.49133 48 Ru -0.00358 0.05141 -0.45099 49 Ru -0.00552 0.03280 0.04340 50 Ru -0.00520 0.01802 0.02419 51 Ru -0.00728 -0.00288 0.04423 52 Ru -0.00475 -0.06847 -0.07871 53 Ru 0.00030 0.00277 1.66104 54 Ru -0.00018 0.00021 -2.42591 55 Ru -0.00096 0.02629 0.49752 56 Ru -0.00294 0.13554 -0.25762 57 Ru -0.00211 -0.00289 -0.00215 58 Ru -0.00617 0.01617 0.03156 59 Ru -0.00590 0.03557 -0.00736 60 Ru 0.00028 -0.00476 1.66101 61 Ru 0.00022 0.00157 -2.41834 62 Ru -0.00023 0.00469 0.51595 63 Ru -0.00405 -0.16010 -0.37938 64 Ru -0.00529 0.00676 -0.02421 65 Ru -0.00925 0.01375 -0.01223 66 Ru 0.00224 -0.01722 0.06231 67 O -0.00112 0.01470 0.04909 68 O -0.01098 -0.03314 -0.02064 69 O 0.00930 -0.01927 0.05215 70 O -0.04290 -0.01244 0.00801 71 Ni 0.00628 -0.07242 -0.05557 72 Ni 0.00598 -0.00332 0.01208 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.197923 -0.002855 20.182202 ( 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 -0.016539 0.041729 23.258528 ( 0.0000, 0.0000, 0.0000) 9 O 3.192978 0.013562 22.711752 ( 0.0000, 0.0000, 0.0000) 10 O 1.253699 1.576574 21.368120 ( 0.0000, 0.0000, 0.0000) 11 O 5.139754 1.577257 21.363465 ( 0.0000, 0.0000, 0.0000) 12 O -0.011105 -0.011967 25.732119 ( 0.0000, 0.0000, 0.0000) 13 O 4.430737 1.536573 24.672834 ( 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 3.197780 3.122491 20.176916 ( 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 -0.009241 2.965451 23.358857 ( 0.0000, 0.0000, 0.0000) 23 O 3.193976 3.089332 22.742084 ( 0.0000, 0.0000, 0.0000) 24 O 1.235556 4.675541 21.444328 ( 0.0000, 0.0000, 0.0000) 25 O 5.158728 4.675561 21.442714 ( 0.0000, 0.0000, 0.0000) 26 O 4.460118 4.664315 24.670315 ( 0.0000, 0.0000, 0.0000) 27 O 1.919535 4.664026 24.668082 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197999 6.214183 20.184874 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007742 6.293265 23.371696 ( 0.0000, 0.0000, 0.0000) 37 O 3.193601 6.209931 22.731946 ( 0.0000, 0.0000, 0.0000) 38 O 1.253160 7.788666 21.405778 ( 0.0000, 0.0000, 0.0000) 39 O 5.140415 7.787440 21.402613 ( 0.0000, 0.0000, 0.0000) 40 O 4.427477 7.764985 24.646311 ( 0.0000, 0.0000, 0.0000) 41 O 1.941162 7.765917 24.655858 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru -0.000987 0.028747 21.378761 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.197409 1.557325 21.457288 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184492 -0.023295 24.895340 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.013268 1.425545 24.567022 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.000739 3.121186 21.403693 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.197321 4.664600 21.472592 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189079 3.151430 24.850018 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000704 6.246056 21.453398 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197955 7.772501 21.467010 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.187626 6.220393 24.870962 ( 0.0000, 0.0000, 0.0000) 67 O 3.194418 6.193619 26.570166 ( 0.0000, 0.0000, 0.0000) 68 O 3.190058 3.057947 26.554809 ( 0.0000, 0.0000, 0.0000) 69 O 3.194573 0.026485 26.586250 ( 0.0000, 0.0000, 0.0000) 70 O 1.939009 1.537974 24.676880 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.012071 7.798870 24.573395 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.007761 4.647746 24.333165 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:32:37 -2.32 +inf -515.922726 3 1 +0.0018 iter: 2 17:33:38 -2.96 -2.67 -516.627939 3 1 +1.0697 iter: 3 17:34:39 -3.29 -2.20 -515.872230 2 1 +0.5706 iter: 4 17:35:39 -3.99 -3.27 -515.878288 3 1 +0.3718 iter: 5 17:36:40 -4.41 -3.36 -515.884695 2 1 +0.3403 iter: 6 17:37:40 -4.74 -3.45 -515.882693 2 1 +0.3086 iter: 7 17:38:41 -5.01 -3.52 -515.884816 2 1 +0.3334 iter: 8 17:39:41 -5.38 -3.49 -515.882310 2 1 +0.3096 iter: 9 17:40:42 -5.66 -3.60 -515.883350 2 1 +0.3150 iter: 10 17:41:42 -5.75 -3.65 -515.882715 2 1 +0.3058 iter: 11 17:42:43 -5.97 -3.73 -515.883365 2 1 +0.3092 iter: 12 17:43:43 -6.13 -3.74 -515.881979 2 1 +0.2895 iter: 13 17:44:43 -6.00 -3.70 -515.883013 2 1 +0.2969 iter: 14 17:45:44 -5.87 -3.88 -515.882591 2 1 +0.2929 iter: 15 17:46:44 -5.77 -3.91 -515.883121 2 1 +0.2993 iter: 16 17:47:45 -6.09 -4.05 -515.882282 2 1 +0.2901 iter: 17 17:48:45 -6.29 -3.94 -515.883140 2 1 +0.2992 iter: 18 17:49:46 -6.41 -4.12 -515.882863 2 1 +0.2983 iter: 19 17:50:47 -6.45 -4.14 -515.883152 2 1 +0.3016 iter: 20 17:51:47 -6.76 -4.16 -515.882667 2 1 +0.2961 iter: 21 17:52:48 -7.01 -4.13 -515.883114 2 1 +0.2999 iter: 22 17:53:49 -7.02 -4.19 -515.883002 2 1 +0.2991 iter: 23 17:54:50 -7.00 -4.24 -515.883139 2 1 +0.3003 iter: 24 17:55:50 -7.24 -4.24 -515.882724 2 1 +0.2950 iter: 25 17:56:51 -7.33 -4.21 -515.883090 2 1 +0.2977 iter: 26 17:57:52 -7.14 -4.30 -515.883051 2 1 +0.2973 iter: 27 17:58:52 -6.88 -4.36 -515.883120 2 1 +0.2974 iter: 28 17:59:53 -6.84 -4.40 -515.882498 2 1 +0.2884 iter: 29 18:00:53 -7.02 -4.20 -515.883130 2 1 +0.2934 iter: 30 18:01:54 -6.89 -4.49 -515.883114 2 1 +0.2937 iter: 31 18:02:55 -6.79 -4.54 -515.883050 2 1 +0.2924 iter: 32 18:03:55 -7.13 -4.56 -515.883448 2 1 +0.2965 iter: 33 18:04:56 -7.02 -4.38 -515.882659 2 1 +0.2871 iter: 34 18:05:57 -7.11 -4.33 -515.882972 2 1 +0.2887 iter: 35 18:06:58 -7.52 -4.67 -515.883019 2 1 +0.2894 Converged after 35 iterations. Dipole moment: (-49.104746, -54.824580, -0.261208) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.292440) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004652) 1 O ( 0.000000, 0.000000, -0.019750) 2 O ( 0.000000, 0.000000, 0.011656) 3 O ( 0.000000, 0.000000, 0.011676) 4 O ( 0.000000, 0.000000, -0.004891) 5 O ( 0.000000, 0.000000, 0.000182) 6 O ( 0.000000, 0.000000, 0.000977) 7 O ( 0.000000, 0.000000, 0.000871) 8 O ( 0.000000, 0.000000, 0.087273) 9 O ( 0.000000, 0.000000, 0.011617) 10 O ( 0.000000, 0.000000, -0.000544) 11 O ( 0.000000, 0.000000, -0.000061) 12 O ( 0.000000, 0.000000, -0.034727) 13 O ( 0.000000, 0.000000, 0.002292) 14 O ( 0.000000, 0.000000, 0.007191) 15 O ( 0.000000, 0.000000, -0.020021) 16 O ( 0.000000, 0.000000, 0.011979) 17 O ( 0.000000, 0.000000, 0.012004) 18 O ( 0.000000, 0.000000, 0.000978) 19 O ( 0.000000, 0.000000, -0.005218) 20 O ( 0.000000, 0.000000, 0.000288) 21 O ( 0.000000, 0.000000, 0.000217) 22 O ( 0.000000, 0.000000, 0.057742) 23 O ( 0.000000, 0.000000, 0.031224) 24 O ( 0.000000, 0.000000, 0.002567) 25 O ( 0.000000, 0.000000, 0.002670) 26 O ( 0.000000, 0.000000, 0.050477) 27 O ( 0.000000, 0.000000, 0.050117) 28 O ( 0.000000, 0.000000, 0.004545) 29 O ( 0.000000, 0.000000, -0.020787) 30 O ( 0.000000, 0.000000, 0.010867) 31 O ( 0.000000, 0.000000, 0.010874) 32 O ( 0.000000, 0.000000, 0.001859) 33 O ( 0.000000, 0.000000, -0.009511) 34 O ( 0.000000, 0.000000, 0.000552) 35 O ( 0.000000, 0.000000, 0.000458) 36 O ( 0.000000, 0.000000, 0.116238) 37 O ( 0.000000, 0.000000, 0.033033) 38 O ( 0.000000, 0.000000, -0.001548) 39 O ( 0.000000, 0.000000, -0.000964) 40 O ( 0.000000, 0.000000, 0.017752) 41 O ( 0.000000, 0.000000, 0.017978) 42 O ( 0.000000, 0.000000, -0.131647) 43 O ( 0.000000, 0.000000, -0.137504) 44 O ( 0.000000, 0.000000, -0.135204) 45 Ru ( 0.000000, 0.000000, 0.162895) 46 Ru ( 0.000000, 0.000000, -0.540900) 47 Ru ( 0.000000, 0.000000, 0.064464) 48 Ru ( 0.000000, 0.000000, -0.036099) 49 Ru ( 0.000000, 0.000000, 0.034703) 50 Ru ( 0.000000, 0.000000, 0.096085) 51 Ru ( 0.000000, 0.000000, -0.003108) 52 Ru ( 0.000000, 0.000000, -0.102221) 53 Ru ( 0.000000, 0.000000, 0.202508) 54 Ru ( 0.000000, 0.000000, -0.538807) 55 Ru ( 0.000000, 0.000000, 0.040586) 56 Ru ( 0.000000, 0.000000, -0.046284) 57 Ru ( 0.000000, 0.000000, -0.041711) 58 Ru ( 0.000000, 0.000000, 0.288704) 59 Ru ( 0.000000, 0.000000, -0.208769) 60 Ru ( 0.000000, 0.000000, 0.169457) 61 Ru ( 0.000000, 0.000000, -0.529947) 62 Ru ( 0.000000, 0.000000, 0.050386) 63 Ru ( 0.000000, 0.000000, -0.036291) 64 Ru ( 0.000000, 0.000000, -0.046335) 65 Ru ( 0.000000, 0.000000, 0.009497) 66 Ru ( 0.000000, 0.000000, -0.149840) 67 O ( 0.000000, 0.000000, -0.116723) 68 O ( 0.000000, 0.000000, -0.146023) 69 O ( 0.000000, 0.000000, -0.016213) 70 O ( 0.000000, 0.000000, 0.002247) 71 Ni ( 0.000000, 0.000000, 0.739742) 72 Ni ( 0.000000, 0.000000, 1.124587) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +397.489357 Potential: -551.929483 External: +0.000000 XC: -383.991234 Entropy (-ST): -1.689997 Local: +23.393340 -------------------------- Free energy: -516.728018 Extrapolated: -515.883019 Dipole-layer corrected work functions: 5.653584, 6.446065 eV Spin contamination: 3.657855 electrons Fermi level: -6.04982 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17115 0.25696 -6.07326 0.18610 0 338 -6.06953 0.18303 -6.05004 0.16685 0 339 -6.06307 0.17768 -6.03223 0.15204 0 340 -5.97282 0.10549 -6.00297 0.12832 1 337 -6.14749 0.24215 -6.10288 0.20987 1 338 -6.07539 0.18786 -6.07478 0.18735 1 339 -6.03108 0.15109 -6.03773 0.15660 1 340 -5.98620 0.11536 -5.96430 0.09944 No gap Forces in eV/Ang: 0 O 0.00075 0.04338 -0.33281 1 O 0.00036 -0.00353 0.45611 2 O -0.47158 -0.00218 -0.66748 3 O 0.47161 -0.00200 -0.66745 4 O -0.00600 0.03402 0.00945 5 O 0.00447 -0.02107 -0.03452 6 O -0.04379 0.00777 -0.03392 7 O 0.04459 0.00732 -0.03227 8 O 0.02298 0.01664 -0.07357 9 O -0.01375 -0.00878 -0.00495 10 O 0.00559 -0.00586 -0.00508 11 O -0.01294 -0.00576 -0.01220 12 O -0.01789 -0.05998 -0.00327 13 O 0.01700 -0.03394 0.00944 14 O 0.00005 -0.00779 -0.36552 15 O 0.00047 -0.00011 0.42247 16 O -0.46781 0.00041 -0.66945 17 O 0.46785 0.00028 -0.66939 18 O -0.00581 0.01949 0.00641 19 O 0.00496 0.04219 0.13055 20 O -0.03448 -0.00564 -0.06325 21 O 0.03520 -0.00515 -0.06247 22 O -0.00105 0.00749 0.04592 23 O 0.00604 -0.00475 0.01448 24 O 0.00200 0.00402 -0.02395 25 O -0.00490 0.00432 -0.02644 26 O -0.00751 -0.01113 -0.06404 27 O 0.01221 0.00947 -0.06023 28 O 0.00066 -0.03469 -0.38226 29 O 0.00032 0.00980 0.44867 30 O -0.46690 0.00181 -0.66793 31 O 0.46656 0.00174 -0.66802 32 O -0.00701 0.01054 0.00584 33 O 0.00410 0.02065 0.62593 34 O -0.03791 0.00383 -0.03430 35 O 0.03803 0.00378 -0.03275 36 O 0.00004 0.00168 -0.02442 37 O -0.00290 0.04683 -0.03888 38 O -0.01827 -0.01450 -0.02478 39 O 0.00772 -0.00326 -0.03115 40 O 0.00902 -0.01914 0.01979 41 O 0.00199 -0.01174 0.02895 42 O 0.00003 0.00276 1.48433 43 O 0.00033 0.00215 1.48072 44 O 0.00009 -0.00601 1.48778 45 Ru 0.00027 0.00216 1.64374 46 Ru -0.00037 -0.00428 -2.43153 47 Ru -0.00040 -0.03443 0.50076 48 Ru -0.00299 0.03962 -0.44155 49 Ru -0.00471 -0.02609 -0.03374 50 Ru -0.00532 -0.01078 -0.00679 51 Ru -0.00180 -0.01386 0.03566 52 Ru -0.00326 0.05810 0.05204 53 Ru 0.00026 0.00285 1.65922 54 Ru -0.00036 0.00067 -2.42753 55 Ru -0.00147 0.03208 0.50642 56 Ru -0.00217 0.11798 -0.26364 57 Ru -0.00259 0.00047 -0.01208 58 Ru -0.00549 0.03076 0.00497 59 Ru -0.01498 0.04461 -0.00587 60 Ru 0.00024 -0.00451 1.65902 61 Ru 0.00009 0.00161 -2.41817 62 Ru -0.00089 -0.00405 0.52360 63 Ru -0.00309 -0.14475 -0.38880 64 Ru -0.00361 0.00243 -0.02083 65 Ru -0.01059 0.02239 -0.02653 66 Ru 0.00217 0.00286 0.05980 67 O -0.00011 0.01245 0.05528 68 O -0.01149 -0.02870 -0.03490 69 O 0.00467 -0.01725 0.06203 70 O -0.02895 -0.02596 0.01596 71 Ni 0.01036 -0.04891 -0.04597 72 Ni -0.00589 -0.04266 0.08658 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.197746 -0.000989 20.182914 ( 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 -0.015732 0.043093 23.258818 ( 0.0000, 0.0000, 0.0000) 9 O 3.192463 0.013450 22.711384 ( 0.0000, 0.0000, 0.0000) 10 O 1.253797 1.575686 21.368114 ( 0.0000, 0.0000, 0.0000) 11 O 5.139364 1.576393 21.363172 ( 0.0000, 0.0000, 0.0000) 12 O -0.011299 -0.015682 25.731570 ( 0.0000, 0.0000, 0.0000) 13 O 4.430932 1.534974 24.672862 ( 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 3.197556 3.123320 20.177216 ( 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 -0.009277 2.965054 23.360836 ( 0.0000, 0.0000, 0.0000) 23 O 3.193991 3.089170 22.743825 ( 0.0000, 0.0000, 0.0000) 24 O 1.235568 4.676639 21.443943 ( 0.0000, 0.0000, 0.0000) 25 O 5.158495 4.676577 21.442110 ( 0.0000, 0.0000, 0.0000) 26 O 4.459643 4.665273 24.668459 ( 0.0000, 0.0000, 0.0000) 27 O 1.919865 4.665164 24.666301 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197742 6.214310 20.185457 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007764 6.294617 23.369165 ( 0.0000, 0.0000, 0.0000) 37 O 3.193324 6.211399 22.731485 ( 0.0000, 0.0000, 0.0000) 38 O 1.252983 7.788949 21.403583 ( 0.0000, 0.0000, 0.0000) 39 O 5.140045 7.788066 21.400113 ( 0.0000, 0.0000, 0.0000) 40 O 4.427635 7.764483 24.647193 ( 0.0000, 0.0000, 0.0000) 41 O 1.941320 7.765487 24.657481 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru -0.001199 0.029439 21.379334 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.197184 1.557868 21.457960 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184235 -0.023564 24.897447 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.013419 1.424007 24.566802 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.000849 3.121432 21.403133 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.197065 4.665456 21.473602 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188821 3.152767 24.849586 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.000924 6.246701 21.451222 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197564 7.773312 21.466603 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.187756 6.220574 24.873113 ( 0.0000, 0.0000, 0.0000) 67 O 3.194378 6.194165 26.572109 ( 0.0000, 0.0000, 0.0000) 68 O 3.189632 3.056219 26.554116 ( 0.0000, 0.0000, 0.0000) 69 O 3.194846 0.025876 26.588456 ( 0.0000, 0.0000, 0.0000) 70 O 1.938145 1.536950 24.677431 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.011862 7.795943 24.571837 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.007582 4.648333 24.333397 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:09:11 -3.43 +inf -515.881147 3 1 +0.2631 iter: 2 18:10:12 -4.30 -3.39 -515.886555 3 1 +0.2818 iter: 3 18:11:12 -4.96 -3.74 -515.883593 2 1 +0.2565 iter: 4 18:12:13 -5.40 -3.66 -515.887115 2 1 +0.2947 iter: 5 18:13:13 -5.74 -3.66 -515.884764 2 1 +0.2778 iter: 6 18:14:14 -6.10 -3.91 -515.885023 2 1 +0.2802 iter: 7 18:15:15 -6.25 -4.00 -515.884965 2 1 +0.2800 iter: 8 18:16:16 -6.43 -4.06 -515.885086 2 1 +0.2831 iter: 9 18:17:17 -6.77 -4.04 -515.883912 2 1 +0.2673 iter: 10 18:18:18 -6.66 -3.93 -515.884910 2 1 +0.2765 iter: 11 18:19:19 -6.76 -4.17 -515.884924 2 1 +0.2794 iter: 12 18:20:19 -6.65 -4.20 -515.884769 2 1 +0.2782 iter: 13 18:21:20 -6.55 -4.35 -515.885271 2 1 +0.2831 iter: 14 18:22:21 -6.75 -4.22 -515.884320 2 1 +0.2723 iter: 15 18:23:22 -6.86 -4.27 -515.884549 2 1 +0.2715 iter: 16 18:24:22 -7.03 -4.44 -515.884613 2 1 +0.2713 iter: 17 18:25:23 -7.08 -4.50 -515.885133 2 1 +0.2777 iter: 18 18:26:23 -7.48 -4.43 -515.884650 2 1 +0.2738 Converged after 18 iterations. Dipole moment: (-49.120121, -54.728541, -0.260863) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.278772) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004653) 1 O ( 0.000000, 0.000000, -0.019757) 2 O ( 0.000000, 0.000000, 0.011697) 3 O ( 0.000000, 0.000000, 0.011715) 4 O ( 0.000000, 0.000000, -0.004902) 5 O ( 0.000000, 0.000000, 0.000177) 6 O ( 0.000000, 0.000000, 0.000972) 7 O ( 0.000000, 0.000000, 0.000871) 8 O ( 0.000000, 0.000000, 0.086537) 9 O ( 0.000000, 0.000000, 0.011657) 10 O ( 0.000000, 0.000000, -0.000514) 11 O ( 0.000000, 0.000000, -0.000059) 12 O ( 0.000000, 0.000000, -0.035347) 13 O ( 0.000000, 0.000000, 0.002265) 14 O ( 0.000000, 0.000000, 0.007250) 15 O ( 0.000000, 0.000000, -0.020039) 16 O ( 0.000000, 0.000000, 0.012012) 17 O ( 0.000000, 0.000000, 0.012034) 18 O ( 0.000000, 0.000000, 0.001088) 19 O ( 0.000000, 0.000000, -0.005199) 20 O ( 0.000000, 0.000000, 0.000289) 21 O ( 0.000000, 0.000000, 0.000220) 22 O ( 0.000000, 0.000000, 0.057880) 23 O ( 0.000000, 0.000000, 0.031527) 24 O ( 0.000000, 0.000000, 0.002537) 25 O ( 0.000000, 0.000000, 0.002624) 26 O ( 0.000000, 0.000000, 0.050546) 27 O ( 0.000000, 0.000000, 0.050206) 28 O ( 0.000000, 0.000000, 0.004528) 29 O ( 0.000000, 0.000000, -0.020802) 30 O ( 0.000000, 0.000000, 0.010872) 31 O ( 0.000000, 0.000000, 0.010879) 32 O ( 0.000000, 0.000000, 0.001899) 33 O ( 0.000000, 0.000000, -0.009497) 34 O ( 0.000000, 0.000000, 0.000559) 35 O ( 0.000000, 0.000000, 0.000471) 36 O ( 0.000000, 0.000000, 0.115899) 37 O ( 0.000000, 0.000000, 0.033183) 38 O ( 0.000000, 0.000000, -0.001560) 39 O ( 0.000000, 0.000000, -0.001006) 40 O ( 0.000000, 0.000000, 0.017644) 41 O ( 0.000000, 0.000000, 0.017888) 42 O ( 0.000000, 0.000000, -0.131902) 43 O ( 0.000000, 0.000000, -0.137801) 44 O ( 0.000000, 0.000000, -0.135445) 45 Ru ( 0.000000, 0.000000, 0.162998) 46 Ru ( 0.000000, 0.000000, -0.541883) 47 Ru ( 0.000000, 0.000000, 0.064726) 48 Ru ( 0.000000, 0.000000, -0.036267) 49 Ru ( 0.000000, 0.000000, 0.035222) 50 Ru ( 0.000000, 0.000000, 0.098682) 51 Ru ( 0.000000, 0.000000, -0.003328) 52 Ru ( 0.000000, 0.000000, -0.102681) 53 Ru ( 0.000000, 0.000000, 0.203596) 54 Ru ( 0.000000, 0.000000, -0.539824) 55 Ru ( 0.000000, 0.000000, 0.040222) 56 Ru ( 0.000000, 0.000000, -0.046039) 57 Ru ( 0.000000, 0.000000, -0.041176) 58 Ru ( 0.000000, 0.000000, 0.291301) 59 Ru ( 0.000000, 0.000000, -0.210790) 60 Ru ( 0.000000, 0.000000, 0.169161) 61 Ru ( 0.000000, 0.000000, -0.530844) 62 Ru ( 0.000000, 0.000000, 0.050768) 63 Ru ( 0.000000, 0.000000, -0.036083) 64 Ru ( 0.000000, 0.000000, -0.047726) 65 Ru ( 0.000000, 0.000000, 0.006687) 66 Ru ( 0.000000, 0.000000, -0.151074) 67 O ( 0.000000, 0.000000, -0.117561) 68 O ( 0.000000, 0.000000, -0.147234) 69 O ( 0.000000, 0.000000, -0.016256) 70 O ( 0.000000, 0.000000, 0.002230) 71 Ni ( 0.000000, 0.000000, 0.732154) 72 Ni ( 0.000000, 0.000000, 1.124940) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +397.443784 Potential: -551.910125 External: +0.000000 XC: -383.971556 Entropy (-ST): -1.690187 Local: +23.398340 -------------------------- Free energy: -516.729743 Extrapolated: -515.884650 Dipole-layer corrected work functions: 5.653679, 6.445115 eV Spin contamination: 3.667083 electrons Fermi level: -6.04940 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17088 0.25705 -6.07231 0.18568 0 338 -6.06806 0.18217 -6.04949 0.16674 0 339 -6.06208 0.17722 -6.03319 0.15319 0 340 -5.97226 0.10539 -6.00359 0.12915 1 337 -6.14601 0.24145 -6.10219 0.20967 1 338 -6.07474 0.18767 -6.07483 0.18775 1 339 -6.03040 0.15088 -6.03834 0.15746 1 340 -5.98576 0.11536 -5.96360 0.09925 No gap Forces in eV/Ang: 0 O 0.00068 0.04396 -0.33368 1 O 0.00036 -0.00346 0.45566 2 O -0.47206 -0.00208 -0.66755 3 O 0.47210 -0.00193 -0.66750 4 O -0.00682 0.01422 -0.01399 5 O 0.00446 -0.01227 -0.03810 6 O -0.04356 0.00884 -0.03503 7 O 0.04418 0.00837 -0.03386 8 O 0.01845 -0.03441 -0.08947 9 O -0.01229 -0.01308 0.00727 10 O 0.00111 0.03092 0.00211 11 O -0.00875 0.03010 -0.00073 12 O -0.02169 -0.04967 -0.01452 13 O -0.00282 -0.03202 0.02074 14 O 0.00003 -0.00790 -0.36572 15 O 0.00052 0.00001 0.42286 16 O -0.46818 0.00038 -0.66977 17 O 0.46824 0.00026 -0.66969 18 O -0.00513 0.01647 0.01642 19 O 0.00499 0.04253 0.12722 20 O -0.03437 -0.00481 -0.06384 21 O 0.03503 -0.00444 -0.06393 22 O -0.00436 0.01591 0.00416 23 O 0.00588 -0.00738 0.00449 24 O -0.00402 -0.02075 -0.01485 25 O -0.00332 -0.01795 -0.01536 26 O -0.00139 -0.01313 -0.04224 27 O 0.00767 0.01267 -0.03623 28 O 0.00058 -0.03330 -0.37954 29 O 0.00040 0.01015 0.44895 30 O -0.46748 0.00170 -0.66814 31 O 0.46719 0.00162 -0.66820 32 O -0.00541 0.01556 -0.00957 33 O 0.00304 0.02038 0.60612 34 O -0.04045 0.00453 -0.03162 35 O 0.04050 0.00473 -0.03071 36 O -0.00122 -0.02058 -0.01909 37 O 0.00030 0.04788 -0.03024 38 O -0.02181 0.00091 -0.01405 39 O 0.01079 0.00563 -0.01490 40 O 0.00194 -0.02028 0.01738 41 O 0.00533 -0.00858 0.01859 42 O 0.00002 0.00255 1.48373 43 O 0.00033 0.00200 1.48042 44 O 0.00010 -0.00607 1.48728 45 Ru 0.00026 0.00218 1.64396 46 Ru -0.00044 -0.00460 -2.43174 47 Ru -0.00023 -0.03285 0.50686 48 Ru -0.00264 0.03766 -0.44214 49 Ru -0.00561 -0.05744 -0.05119 50 Ru -0.00259 0.02123 -0.00478 51 Ru 0.00360 -0.00992 0.02401 52 Ru -0.00917 0.06475 0.10217 53 Ru 0.00025 0.00274 1.65937 54 Ru -0.00044 0.00083 -2.42802 55 Ru -0.00150 0.03429 0.51082 56 Ru -0.00203 0.11894 -0.26956 57 Ru -0.00345 -0.00810 0.02832 58 Ru -0.00104 -0.00253 0.00093 59 Ru -0.00842 0.01368 -0.01143 60 Ru 0.00023 -0.00441 1.65890 61 Ru -0.00002 0.00140 -2.41837 62 Ru -0.00068 -0.00578 0.52784 63 Ru -0.00275 -0.14482 -0.39641 64 Ru -0.00673 -0.00477 0.01114 65 Ru -0.00637 0.01531 -0.01582 66 Ru 0.00452 0.00741 0.04003 67 O 0.00324 0.00319 0.04978 68 O -0.00826 -0.02272 -0.02899 69 O 0.00219 -0.01395 0.05136 70 O -0.00384 -0.03441 0.02701 71 Ni 0.00878 -0.01847 -0.03686 72 Ni -0.01039 -0.02756 0.06414 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.197382 0.001381 20.183276 ( 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 -0.014283 0.044499 23.257359 ( 0.0000, 0.0000, 0.0000) 9 O 3.191608 0.012959 22.711202 ( 0.0000, 0.0000, 0.0000) 10 O 1.253995 1.575158 21.367982 ( 0.0000, 0.0000, 0.0000) 11 O 5.138670 1.575864 21.362674 ( 0.0000, 0.0000, 0.0000) 12 O -0.012006 -0.020757 25.730537 ( 0.0000, 0.0000, 0.0000) 13 O 4.430771 1.532510 24.673171 ( 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 3.197184 3.124655 20.177974 ( 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 -0.009403 2.965286 23.362384 ( 0.0000, 0.0000, 0.0000) 23 O 3.194150 3.088809 22.745734 ( 0.0000, 0.0000, 0.0000) 24 O 1.235547 4.677349 21.443122 ( 0.0000, 0.0000, 0.0000) 25 O 5.158111 4.677273 21.441019 ( 0.0000, 0.0000, 0.0000) 26 O 4.458789 4.666187 24.665000 ( 0.0000, 0.0000, 0.0000) 27 O 1.920705 4.666861 24.663032 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197326 6.214839 20.185853 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007796 6.295004 23.366298 ( 0.0000, 0.0000, 0.0000) 37 O 3.193033 6.214279 22.730183 ( 0.0000, 0.0000, 0.0000) 38 O 1.252203 7.789188 21.400879 ( 0.0000, 0.0000, 0.0000) 39 O 5.139976 7.788789 21.397061 ( 0.0000, 0.0000, 0.0000) 40 O 4.427834 7.763418 24.648502 ( 0.0000, 0.0000, 0.0000) 41 O 1.941663 7.764754 24.659679 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru -0.001561 0.028641 21.379189 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.196885 1.559146 21.458653 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184031 -0.024195 24.900308 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.013832 1.424734 24.569622 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001043 3.121419 21.402986 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196788 4.666208 21.474765 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188353 3.154362 24.848877 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001320 6.247079 21.449466 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197008 7.774551 21.465818 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188012 6.220962 24.876499 ( 0.0000, 0.0000, 0.0000) 67 O 3.194422 6.194835 26.575512 ( 0.0000, 0.0000, 0.0000) 68 O 3.188999 3.053889 26.552819 ( 0.0000, 0.0000, 0.0000) 69 O 3.195226 0.024816 26.591916 ( 0.0000, 0.0000, 0.0000) 70 O 1.937388 1.535069 24.678385 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.011431 7.792488 24.568833 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.007615 4.647943 24.336886 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:28:37 -3.12 +inf -515.900108 3 1 +0.3493 iter: 2 18:29:38 -3.80 -2.99 -515.962737 3 1 -0.0862 iter: 3 18:30:39 -4.05 -2.58 -515.890535 2 1 +0.1861 iter: 4 18:31:40 -4.82 -3.58 -515.888368 3 1 +0.2308 iter: 5 18:32:41 -5.26 -3.73 -515.887350 2 1 +0.2390 iter: 6 18:33:42 -5.37 -3.72 -515.892934 2 1 +0.3015 iter: 7 18:34:42 -5.65 -3.45 -515.887446 2 1 +0.2719 iter: 8 18:35:43 -6.18 -3.90 -515.887389 2 1 +0.2646 iter: 9 18:36:44 -6.25 -3.95 -515.887676 2 1 +0.2650 iter: 10 18:37:44 -6.37 -3.98 -515.886244 2 1 +0.2453 iter: 11 18:38:45 -6.32 -3.80 -515.887927 2 1 +0.2634 iter: 12 18:39:46 -6.22 -3.99 -515.887789 2 1 +0.2672 iter: 13 18:40:47 -6.32 -4.08 -515.887567 2 1 +0.2672 iter: 14 18:41:48 -6.39 -4.16 -515.886840 2 1 +0.2544 iter: 15 18:42:49 -6.75 -4.18 -515.887897 2 1 +0.2661 iter: 16 18:43:49 -6.67 -4.16 -515.887249 2 1 +0.2606 iter: 17 18:44:50 -7.11 -4.52 -515.887176 2 1 +0.2582 iter: 18 18:45:51 -7.15 -4.50 -515.887606 2 1 +0.2635 iter: 19 18:46:51 -7.30 -4.41 -515.887271 2 1 +0.2607 iter: 20 18:47:52 -7.62 -4.72 -515.887257 2 1 +0.2595 Converged after 20 iterations. Dipole moment: (-49.111204, -54.370471, -0.260455) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.262159) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004644) 1 O ( 0.000000, 0.000000, -0.019762) 2 O ( 0.000000, 0.000000, 0.011726) 3 O ( 0.000000, 0.000000, 0.011741) 4 O ( 0.000000, 0.000000, -0.004882) 5 O ( 0.000000, 0.000000, 0.000150) 6 O ( 0.000000, 0.000000, 0.000956) 7 O ( 0.000000, 0.000000, 0.000867) 8 O ( 0.000000, 0.000000, 0.085682) 9 O ( 0.000000, 0.000000, 0.011684) 10 O ( 0.000000, 0.000000, -0.000481) 11 O ( 0.000000, 0.000000, -0.000085) 12 O ( 0.000000, 0.000000, -0.035550) 13 O ( 0.000000, 0.000000, 0.002163) 14 O ( 0.000000, 0.000000, 0.007292) 15 O ( 0.000000, 0.000000, -0.020023) 16 O ( 0.000000, 0.000000, 0.012033) 17 O ( 0.000000, 0.000000, 0.012051) 18 O ( 0.000000, 0.000000, 0.001232) 19 O ( 0.000000, 0.000000, -0.005155) 20 O ( 0.000000, 0.000000, 0.000288) 21 O ( 0.000000, 0.000000, 0.000222) 22 O ( 0.000000, 0.000000, 0.058035) 23 O ( 0.000000, 0.000000, 0.031696) 24 O ( 0.000000, 0.000000, 0.002453) 25 O ( 0.000000, 0.000000, 0.002520) 26 O ( 0.000000, 0.000000, 0.050356) 27 O ( 0.000000, 0.000000, 0.050012) 28 O ( 0.000000, 0.000000, 0.004491) 29 O ( 0.000000, 0.000000, -0.020801) 30 O ( 0.000000, 0.000000, 0.010865) 31 O ( 0.000000, 0.000000, 0.010872) 32 O ( 0.000000, 0.000000, 0.001901) 33 O ( 0.000000, 0.000000, -0.009418) 34 O ( 0.000000, 0.000000, 0.000558) 35 O ( 0.000000, 0.000000, 0.000484) 36 O ( 0.000000, 0.000000, 0.115026) 37 O ( 0.000000, 0.000000, 0.033256) 38 O ( 0.000000, 0.000000, -0.001581) 39 O ( 0.000000, 0.000000, -0.001097) 40 O ( 0.000000, 0.000000, 0.017517) 41 O ( 0.000000, 0.000000, 0.017797) 42 O ( 0.000000, 0.000000, -0.131989) 43 O ( 0.000000, 0.000000, -0.137940) 44 O ( 0.000000, 0.000000, -0.135490) 45 Ru ( 0.000000, 0.000000, 0.163103) 46 Ru ( 0.000000, 0.000000, -0.542439) 47 Ru ( 0.000000, 0.000000, 0.064977) 48 Ru ( 0.000000, 0.000000, -0.036397) 49 Ru ( 0.000000, 0.000000, 0.035318) 50 Ru ( 0.000000, 0.000000, 0.101570) 51 Ru ( 0.000000, 0.000000, -0.003406) 52 Ru ( 0.000000, 0.000000, -0.102274) 53 Ru ( 0.000000, 0.000000, 0.204504) 54 Ru ( 0.000000, 0.000000, -0.540308) 55 Ru ( 0.000000, 0.000000, 0.039974) 56 Ru ( 0.000000, 0.000000, -0.045711) 57 Ru ( 0.000000, 0.000000, -0.041424) 58 Ru ( 0.000000, 0.000000, 0.292274) 59 Ru ( 0.000000, 0.000000, -0.212137) 60 Ru ( 0.000000, 0.000000, 0.168908) 61 Ru ( 0.000000, 0.000000, -0.531272) 62 Ru ( 0.000000, 0.000000, 0.051139) 63 Ru ( 0.000000, 0.000000, -0.035962) 64 Ru ( 0.000000, 0.000000, -0.049337) 65 Ru ( 0.000000, 0.000000, 0.004141) 66 Ru ( 0.000000, 0.000000, -0.152408) 67 O ( 0.000000, 0.000000, -0.118241) 68 O ( 0.000000, 0.000000, -0.147740) 69 O ( 0.000000, 0.000000, -0.016159) 70 O ( 0.000000, 0.000000, 0.002155) 71 Ni ( 0.000000, 0.000000, 0.723953) 72 Ni ( 0.000000, 0.000000, 1.124165) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +396.967088 Potential: -551.522701 External: +0.000000 XC: -383.887160 Entropy (-ST): -1.689753 Local: +23.400393 -------------------------- Free energy: -516.732134 Extrapolated: -515.887257 Dipole-layer corrected work functions: 5.653252, 6.443451 eV Spin contamination: 3.673853 electrons Fermi level: -6.04835 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.17004 0.25717 -6.07070 0.18522 0 338 -6.06558 0.18099 -6.04855 0.16684 0 339 -6.06024 0.17656 -6.03272 0.15367 0 340 -5.97136 0.10550 -6.00325 0.12971 1 337 -6.14373 0.24063 -6.10080 0.20940 1 338 -6.07362 0.18761 -6.07402 0.18794 1 339 -6.02962 0.15110 -6.03779 0.15788 1 340 -5.98464 0.11530 -5.96215 0.09897 No gap Forces in eV/Ang: 0 O 0.00053 0.04473 -0.33306 1 O 0.00043 -0.00417 0.45554 2 O -0.47206 -0.00206 -0.66703 3 O 0.47211 -0.00194 -0.66693 4 O -0.00694 -0.00216 -0.02122 5 O 0.00391 -0.01037 -0.04648 6 O -0.04376 0.01043 -0.03479 7 O 0.04413 0.01010 -0.03462 8 O 0.00781 -0.01199 -0.03086 9 O -0.00982 -0.00787 -0.00138 10 O -0.01132 0.03508 0.00192 11 O 0.00502 0.03316 0.00388 12 O -0.01788 -0.01999 -0.01986 13 O -0.01271 -0.01914 0.03735 14 O -0.00000 -0.00849 -0.36570 15 O 0.00064 0.00011 0.42420 16 O -0.46807 0.00026 -0.66934 17 O 0.46814 0.00019 -0.66922 18 O -0.00329 0.01202 0.00545 19 O 0.00460 0.04166 0.13362 20 O -0.03471 -0.00438 -0.06329 21 O 0.03524 -0.00410 -0.06436 22 O -0.00557 0.02145 0.00949 23 O 0.00384 -0.00760 0.00709 24 O -0.00929 -0.02969 -0.00730 25 O -0.00052 -0.02669 -0.00738 26 O -0.00068 -0.00962 -0.01286 27 O 0.00443 0.00755 -0.00934 28 O 0.00046 -0.03352 -0.37969 29 O 0.00056 0.01102 0.44934 30 O -0.46742 0.00168 -0.66759 31 O 0.46719 0.00159 -0.66756 32 O -0.00361 0.01227 -0.01091 33 O 0.00188 0.02119 0.59790 34 O -0.04155 0.00576 -0.02896 35 O 0.04146 0.00604 -0.02907 36 O 0.00129 -0.04458 0.00904 37 O 0.00530 0.03055 -0.03495 38 O -0.00444 -0.00020 -0.00853 39 O -0.00391 -0.00103 -0.00110 40 O 0.00165 -0.02128 0.01749 41 O 0.00294 -0.00403 0.00840 42 O 0.00003 0.00264 1.48413 43 O 0.00034 0.00175 1.48108 44 O 0.00013 -0.00666 1.48779 45 Ru 0.00024 0.00222 1.64479 46 Ru -0.00055 -0.00520 -2.43003 47 Ru -0.00023 -0.02573 0.50681 48 Ru -0.00233 0.03693 -0.44097 49 Ru -0.00322 -0.00343 -0.06643 50 Ru -0.00268 -0.00444 -0.00279 51 Ru 0.00686 0.00763 0.04134 52 Ru -0.00740 -0.02859 0.04849 53 Ru 0.00021 0.00284 1.65995 54 Ru -0.00052 0.00133 -2.42650 55 Ru -0.00187 0.03658 0.51811 56 Ru -0.00174 0.11719 -0.27104 57 Ru -0.00386 -0.01308 0.03626 58 Ru -0.00103 0.01211 -0.01021 59 Ru -0.00485 -0.01507 -0.03523 60 Ru 0.00020 -0.00457 1.65928 61 Ru -0.00019 0.00124 -2.41573 62 Ru -0.00106 -0.00915 0.52983 63 Ru -0.00217 -0.14288 -0.40036 64 Ru -0.00493 -0.02589 0.00578 65 Ru -0.00522 0.01375 -0.00792 66 Ru 0.00668 0.00238 0.02902 67 O 0.00686 -0.00247 0.03298 68 O -0.00703 -0.01688 -0.01285 69 O -0.00085 -0.01578 0.02661 70 O 0.01008 -0.02881 0.04427 71 Ni 0.00541 0.02631 -0.01068 72 Ni -0.00890 -0.00735 0.03072 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.196892 0.003785 20.183347 ( 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 -0.012773 0.045735 23.255835 ( 0.0000, 0.0000, 0.0000) 9 O 3.190564 0.012400 22.710851 ( 0.0000, 0.0000, 0.0000) 10 O 1.253888 1.575274 21.367945 ( 0.0000, 0.0000, 0.0000) 11 O 5.138159 1.575951 21.362306 ( 0.0000, 0.0000, 0.0000) 12 O -0.012981 -0.026339 25.729157 ( 0.0000, 0.0000, 0.0000) 13 O 4.430546 1.529677 24.674330 ( 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 3.196755 3.126212 20.178746 ( 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 -0.009640 2.965797 23.364970 ( 0.0000, 0.0000, 0.0000) 23 O 3.194348 3.088310 22.748041 ( 0.0000, 0.0000, 0.0000) 24 O 1.235288 4.677635 21.442234 ( 0.0000, 0.0000, 0.0000) 25 O 5.157749 4.677578 21.439847 ( 0.0000, 0.0000, 0.0000) 26 O 4.458070 4.666997 24.661626 ( 0.0000, 0.0000, 0.0000) 27 O 1.921438 4.668659 24.659911 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196844 6.215540 20.186140 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007798 6.294912 23.363286 ( 0.0000, 0.0000, 0.0000) 37 O 3.192837 6.217593 22.728283 ( 0.0000, 0.0000, 0.0000) 38 O 1.251480 7.789504 21.397846 ( 0.0000, 0.0000, 0.0000) 39 O 5.139672 7.789564 21.393843 ( 0.0000, 0.0000, 0.0000) 40 O 4.428091 7.761981 24.650204 ( 0.0000, 0.0000, 0.0000) 41 O 1.942023 7.763985 24.662104 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru -0.001981 0.028474 21.377798 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.196515 1.560131 21.459381 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183939 -0.024539 24.904275 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.014354 1.423496 24.572199 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001320 3.121230 21.403456 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196454 4.667407 21.475779 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187809 3.155712 24.847350 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.001805 6.247049 21.447418 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.196329 7.776064 21.464927 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188401 6.221333 24.880465 ( 0.0000, 0.0000, 0.0000) 67 O 3.194600 6.195476 26.579435 ( 0.0000, 0.0000, 0.0000) 68 O 3.188204 3.051117 26.551298 ( 0.0000, 0.0000, 0.0000) 69 O 3.195584 0.023443 26.595843 ( 0.0000, 0.0000, 0.0000) 70 O 1.936611 1.532672 24.680404 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.010921 7.789444 24.565897 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.007759 4.647825 24.339661 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:50:05 -3.03 +inf -515.891330 3 1 +0.0423 iter: 2 18:51:06 -3.52 -2.89 -516.186090 3 1 +0.7752 iter: 3 18:52:07 -3.71 -2.41 -515.882044 3 1 +0.3391 iter: 4 18:53:07 -4.51 -3.23 -515.886590 3 1 +0.2578 iter: 5 18:54:08 -4.96 -3.52 -515.888693 2 1 +0.2472 iter: 6 18:55:09 -5.38 -3.71 -515.888240 2 1 +0.2415 iter: 7 18:56:09 -5.71 -3.75 -515.889105 2 1 +0.2562 iter: 8 18:57:10 -6.36 -3.89 -515.888456 2 1 +0.2502 iter: 9 18:58:11 -6.34 -3.91 -515.889513 2 1 +0.2619 iter: 10 18:59:12 -6.30 -3.85 -515.889253 2 1 +0.2590 iter: 11 19:00:12 -6.44 -3.93 -515.889375 2 1 +0.2588 iter: 12 19:01:13 -6.15 -3.95 -515.887185 2 1 +0.2234 iter: 13 19:02:13 -6.12 -3.75 -515.888995 2 1 +0.2410 iter: 14 19:03:14 -6.45 -4.23 -515.888853 2 1 +0.2456 iter: 15 19:04:14 -6.61 -4.34 -515.888525 2 1 +0.2449 iter: 16 19:05:15 -7.30 -4.40 -515.889016 2 1 +0.2511 iter: 17 19:06:16 -7.17 -4.30 -515.888392 2 1 +0.2454 iter: 18 19:07:17 -7.06 -4.39 -515.888428 2 1 +0.2438 iter: 19 19:08:17 -7.27 -4.46 -515.888533 2 1 +0.2438 iter: 20 19:09:18 -7.37 -4.55 -515.888627 2 1 +0.2448 iter: 21 19:10:19 -7.32 -4.72 -515.888644 2 1 +0.2449 iter: 22 19:11:20 -7.58 -4.74 -515.888789 2 1 +0.2468 Converged after 22 iterations. Dipole moment: (-49.069858, -53.985252, -0.259421) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.248084) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004631) 1 O ( 0.000000, 0.000000, -0.019800) 2 O ( 0.000000, 0.000000, 0.011725) 3 O ( 0.000000, 0.000000, 0.011737) 4 O ( 0.000000, 0.000000, -0.004768) 5 O ( 0.000000, 0.000000, 0.000126) 6 O ( 0.000000, 0.000000, 0.000931) 7 O ( 0.000000, 0.000000, 0.000858) 8 O ( 0.000000, 0.000000, 0.084979) 9 O ( 0.000000, 0.000000, 0.011604) 10 O ( 0.000000, 0.000000, -0.000457) 11 O ( 0.000000, 0.000000, -0.000126) 12 O ( 0.000000, 0.000000, -0.035410) 13 O ( 0.000000, 0.000000, 0.001966) 14 O ( 0.000000, 0.000000, 0.007320) 15 O ( 0.000000, 0.000000, -0.020013) 16 O ( 0.000000, 0.000000, 0.012024) 17 O ( 0.000000, 0.000000, 0.012038) 18 O ( 0.000000, 0.000000, 0.001420) 19 O ( 0.000000, 0.000000, -0.005116) 20 O ( 0.000000, 0.000000, 0.000281) 21 O ( 0.000000, 0.000000, 0.000222) 22 O ( 0.000000, 0.000000, 0.058274) 23 O ( 0.000000, 0.000000, 0.031602) 24 O ( 0.000000, 0.000000, 0.002347) 25 O ( 0.000000, 0.000000, 0.002398) 26 O ( 0.000000, 0.000000, 0.049892) 27 O ( 0.000000, 0.000000, 0.049522) 28 O ( 0.000000, 0.000000, 0.004454) 29 O ( 0.000000, 0.000000, -0.020823) 30 O ( 0.000000, 0.000000, 0.010834) 31 O ( 0.000000, 0.000000, 0.010840) 32 O ( 0.000000, 0.000000, 0.001949) 33 O ( 0.000000, 0.000000, -0.009320) 34 O ( 0.000000, 0.000000, 0.000552) 35 O ( 0.000000, 0.000000, 0.000493) 36 O ( 0.000000, 0.000000, 0.113871) 37 O ( 0.000000, 0.000000, 0.033065) 38 O ( 0.000000, 0.000000, -0.001586) 39 O ( 0.000000, 0.000000, -0.001185) 40 O ( 0.000000, 0.000000, 0.017271) 41 O ( 0.000000, 0.000000, 0.017586) 42 O ( 0.000000, 0.000000, -0.131763) 43 O ( 0.000000, 0.000000, -0.137750) 44 O ( 0.000000, 0.000000, -0.135179) 45 Ru ( 0.000000, 0.000000, 0.162775) 46 Ru ( 0.000000, 0.000000, -0.541941) 47 Ru ( 0.000000, 0.000000, 0.065025) 48 Ru ( 0.000000, 0.000000, -0.036449) 49 Ru ( 0.000000, 0.000000, 0.035306) 50 Ru ( 0.000000, 0.000000, 0.105020) 51 Ru ( 0.000000, 0.000000, -0.002974) 52 Ru ( 0.000000, 0.000000, -0.101693) 53 Ru ( 0.000000, 0.000000, 0.204720) 54 Ru ( 0.000000, 0.000000, -0.539583) 55 Ru ( 0.000000, 0.000000, 0.039768) 56 Ru ( 0.000000, 0.000000, -0.045199) 57 Ru ( 0.000000, 0.000000, -0.042282) 58 Ru ( 0.000000, 0.000000, 0.291870) 59 Ru ( 0.000000, 0.000000, -0.212597) 60 Ru ( 0.000000, 0.000000, 0.168227) 61 Ru ( 0.000000, 0.000000, -0.530531) 62 Ru ( 0.000000, 0.000000, 0.051385) 63 Ru ( 0.000000, 0.000000, -0.035788) 64 Ru ( 0.000000, 0.000000, -0.051393) 65 Ru ( 0.000000, 0.000000, 0.001678) 66 Ru ( 0.000000, 0.000000, -0.152671) 67 O ( 0.000000, 0.000000, -0.117728) 68 O ( 0.000000, 0.000000, -0.147206) 69 O ( 0.000000, 0.000000, -0.015489) 70 O ( 0.000000, 0.000000, 0.001986) 71 Ni ( 0.000000, 0.000000, 0.715996) 72 Ni ( 0.000000, 0.000000, 1.122936) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +396.652727 Potential: -551.275011 External: +0.000000 XC: -383.826309 Entropy (-ST): -1.689418 Local: +23.404512 -------------------------- Free energy: -516.733498 Extrapolated: -515.888789 Dipole-layer corrected work functions: 5.652923, 6.439984 eV Spin contamination: 3.673622 electrons Fermi level: -6.04645 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16869 0.25749 -6.06807 0.18461 0 338 -6.06204 0.17963 -6.04670 0.16687 0 339 -6.05744 0.17581 -6.03174 0.15442 0 340 -5.96958 0.10558 -6.00192 0.13016 1 337 -6.14056 0.23977 -6.09851 0.20910 1 338 -6.07153 0.18746 -6.07255 0.18829 1 339 -6.02804 0.15137 -6.03666 0.15851 1 340 -5.98275 0.11531 -5.95967 0.09857 No gap Forces in eV/Ang: 0 O 0.00037 0.04547 -0.33253 1 O 0.00053 -0.00505 0.45512 2 O -0.47175 -0.00213 -0.66674 3 O 0.47182 -0.00204 -0.66658 4 O -0.00714 -0.01313 -0.02996 5 O 0.00325 -0.00681 -0.06208 6 O -0.04387 0.01170 -0.03403 7 O 0.04387 0.01157 -0.03487 8 O -0.00083 -0.01502 -0.01546 9 O -0.00756 -0.00432 -0.00331 10 O -0.01335 0.03957 0.00294 11 O 0.00731 0.03529 0.00880 12 O -0.00400 0.00231 -0.00725 13 O -0.01545 -0.01391 0.04260 14 O -0.00004 -0.00833 -0.36544 15 O 0.00076 0.00023 0.42536 16 O -0.46776 0.00020 -0.66900 17 O 0.46784 0.00018 -0.66884 18 O -0.00161 0.00713 -0.00275 19 O 0.00416 0.04144 0.14109 20 O -0.03488 -0.00382 -0.06263 21 O 0.03519 -0.00361 -0.06455 22 O -0.00642 0.00573 0.00732 23 O 0.00182 -0.01171 0.01284 24 O -0.00812 -0.03363 -0.00129 25 O -0.00256 -0.03043 -0.00174 26 O -0.00135 0.00071 0.01416 27 O 0.00799 0.00654 0.00820 28 O 0.00037 -0.03408 -0.37994 29 O 0.00072 0.01193 0.44953 30 O -0.46702 0.00172 -0.66722 31 O 0.46686 0.00160 -0.66712 32 O -0.00231 0.00650 -0.01153 33 O 0.00073 0.02085 0.58769 34 O -0.04253 0.00715 -0.02598 35 O 0.04219 0.00739 -0.02709 36 O 0.00713 -0.04407 0.02678 37 O 0.00716 0.01377 -0.03657 38 O 0.00045 0.00382 0.00003 39 O -0.00597 -0.00193 0.01586 40 O -0.00059 -0.01882 0.01693 41 O 0.00474 0.00204 -0.00094 42 O 0.00005 0.00256 1.48414 43 O 0.00034 0.00141 1.48139 44 O 0.00016 -0.00705 1.48795 45 Ru 0.00022 0.00218 1.64495 46 Ru -0.00069 -0.00603 -2.42900 47 Ru -0.00074 -0.01819 0.50523 48 Ru -0.00170 0.03906 -0.44158 49 Ru 0.00019 0.01199 -0.04133 50 Ru -0.00358 -0.01259 -0.00227 51 Ru 0.00634 0.00812 0.02343 52 Ru -0.00188 -0.05558 -0.00076 53 Ru 0.00018 0.00296 1.66048 54 Ru -0.00061 0.00205 -2.42510 55 Ru -0.00261 0.03958 0.52563 56 Ru -0.00106 0.11333 -0.27248 57 Ru -0.00355 -0.00929 0.04157 58 Ru -0.00195 0.01307 -0.02309 59 Ru -0.00028 -0.03051 -0.03656 60 Ru 0.00017 -0.00468 1.65942 61 Ru -0.00041 0.00109 -2.41424 62 Ru -0.00191 -0.01255 0.53115 63 Ru -0.00111 -0.14235 -0.40501 64 Ru -0.00184 -0.02523 0.00841 65 Ru -0.00475 0.00750 0.00675 66 Ru 0.00523 -0.00086 0.00521 67 O 0.00753 -0.00698 0.02160 68 O -0.00717 -0.00786 -0.01734 69 O -0.00208 -0.02008 0.02729 70 O 0.02375 -0.03029 0.04650 71 Ni 0.00135 0.04428 0.00522 72 Ni -0.00621 0.01133 0.00406 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.196451 0.005129 20.182900 ( 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 -0.011880 0.045608 23.254041 ( 0.0000, 0.0000, 0.0000) 9 O 3.189749 0.011999 22.710552 ( 0.0000, 0.0000, 0.0000) 10 O 1.253578 1.576301 21.368089 ( 0.0000, 0.0000, 0.0000) 11 O 5.137948 1.576894 21.362329 ( 0.0000, 0.0000, 0.0000) 12 O -0.013649 -0.030088 25.728334 ( 0.0000, 0.0000, 0.0000) 13 O 4.430439 1.527534 24.675947 ( 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 3.196451 3.127321 20.179171 ( 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 -0.009915 2.966049 23.367497 ( 0.0000, 0.0000, 0.0000) 23 O 3.194507 3.087767 22.749856 ( 0.0000, 0.0000, 0.0000) 24 O 1.234930 4.677225 21.441665 ( 0.0000, 0.0000, 0.0000) 25 O 5.157503 4.677231 21.439094 ( 0.0000, 0.0000, 0.0000) 26 O 4.457846 4.667412 24.659998 ( 0.0000, 0.0000, 0.0000) 27 O 1.921867 4.669809 24.658341 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196491 6.216093 20.186124 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007676 6.294559 23.361465 ( 0.0000, 0.0000, 0.0000) 37 O 3.192829 6.219900 22.726450 ( 0.0000, 0.0000, 0.0000) 38 O 1.250967 7.789867 21.395895 ( 0.0000, 0.0000, 0.0000) 39 O 5.139402 7.790130 21.392064 ( 0.0000, 0.0000, 0.0000) 40 O 4.428280 7.760755 24.651650 ( 0.0000, 0.0000, 0.0000) 41 O 1.942303 7.763581 24.663674 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru -0.002251 0.028528 21.376051 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.196202 1.560473 21.459763 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183987 -0.024619 24.907223 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.014696 1.421398 24.573363 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001568 3.121045 21.404549 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196178 4.668458 21.475994 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187438 3.156242 24.845759 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002149 6.246838 21.446051 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195786 7.777160 21.464469 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188722 6.221550 24.883054 ( 0.0000, 0.0000, 0.0000) 67 O 3.194833 6.195773 26.582296 ( 0.0000, 0.0000, 0.0000) 68 O 3.187533 3.049132 26.549805 ( 0.0000, 0.0000, 0.0000) 69 O 3.195765 0.022215 26.599040 ( 0.0000, 0.0000, 0.0000) 70 O 1.936240 1.530517 24.682708 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.010566 7.788034 24.564341 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.007976 4.648172 24.340317 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:13:33 -3.28 +inf -515.993798 3 1 -0.2258 iter: 2 19:14:34 -3.04 -2.51 -517.771995 3 1 +1.2629 iter: 3 19:15:34 -3.05 -1.99 -515.865663 2 1 +0.7010 iter: 4 19:16:35 -3.79 -3.21 -515.881841 3 1 +0.4242 iter: 5 19:17:36 -4.16 -3.63 -515.886368 2 1 +0.3093 iter: 6 19:18:37 -4.52 -3.81 -515.887259 2 1 +0.2569 iter: 7 19:19:37 -5.00 -3.79 -515.892267 2 1 +0.2774 iter: 8 19:20:38 -5.50 -3.62 -515.888859 2 1 +0.2511 iter: 9 19:21:39 -5.86 -4.00 -515.889046 2 1 +0.2463 iter: 10 19:22:39 -6.20 -4.04 -515.889494 2 1 +0.2489 iter: 11 19:23:40 -6.70 -4.05 -515.888676 2 1 +0.2362 iter: 12 19:24:41 -6.53 -3.98 -515.889948 2 1 +0.2493 iter: 13 19:25:41 -6.45 -4.03 -515.889618 2 1 +0.2476 iter: 14 19:26:42 -6.47 -4.20 -515.889309 2 1 +0.2437 iter: 15 19:27:43 -6.62 -4.36 -515.889014 2 1 +0.2388 iter: 16 19:28:43 -7.26 -4.44 -515.889680 2 1 +0.2463 iter: 17 19:29:44 -7.08 -4.26 -515.888974 2 1 +0.2400 iter: 18 19:30:44 -7.32 -4.56 -515.889033 2 1 +0.2383 iter: 19 19:31:45 -7.57 -4.61 -515.889200 2 1 +0.2391 Converged after 19 iterations. Dipole moment: (-49.029541, -53.638188, -0.258840) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.242573) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004608) 1 O ( 0.000000, 0.000000, -0.019810) 2 O ( 0.000000, 0.000000, 0.011641) 3 O ( 0.000000, 0.000000, 0.011650) 4 O ( 0.000000, 0.000000, -0.004616) 5 O ( 0.000000, 0.000000, 0.000131) 6 O ( 0.000000, 0.000000, 0.000903) 7 O ( 0.000000, 0.000000, 0.000841) 8 O ( 0.000000, 0.000000, 0.084468) 9 O ( 0.000000, 0.000000, 0.011459) 10 O ( 0.000000, 0.000000, -0.000452) 11 O ( 0.000000, 0.000000, -0.000161) 12 O ( 0.000000, 0.000000, -0.035095) 13 O ( 0.000000, 0.000000, 0.001809) 14 O ( 0.000000, 0.000000, 0.007320) 15 O ( 0.000000, 0.000000, -0.019979) 16 O ( 0.000000, 0.000000, 0.011932) 17 O ( 0.000000, 0.000000, 0.011943) 18 O ( 0.000000, 0.000000, 0.001580) 19 O ( 0.000000, 0.000000, -0.005093) 20 O ( 0.000000, 0.000000, 0.000268) 21 O ( 0.000000, 0.000000, 0.000214) 22 O ( 0.000000, 0.000000, 0.058371) 23 O ( 0.000000, 0.000000, 0.031349) 24 O ( 0.000000, 0.000000, 0.002271) 25 O ( 0.000000, 0.000000, 0.002316) 26 O ( 0.000000, 0.000000, 0.049510) 27 O ( 0.000000, 0.000000, 0.049101) 28 O ( 0.000000, 0.000000, 0.004415) 29 O ( 0.000000, 0.000000, -0.020816) 30 O ( 0.000000, 0.000000, 0.010729) 31 O ( 0.000000, 0.000000, 0.010734) 32 O ( 0.000000, 0.000000, 0.002027) 33 O ( 0.000000, 0.000000, -0.009234) 34 O ( 0.000000, 0.000000, 0.000540) 35 O ( 0.000000, 0.000000, 0.000492) 36 O ( 0.000000, 0.000000, 0.112856) 37 O ( 0.000000, 0.000000, 0.032699) 38 O ( 0.000000, 0.000000, -0.001595) 39 O ( 0.000000, 0.000000, -0.001252) 40 O ( 0.000000, 0.000000, 0.017069) 41 O ( 0.000000, 0.000000, 0.017401) 42 O ( 0.000000, 0.000000, -0.131060) 43 O ( 0.000000, 0.000000, -0.137056) 44 O ( 0.000000, 0.000000, -0.134375) 45 Ru ( 0.000000, 0.000000, 0.161639) 46 Ru ( 0.000000, 0.000000, -0.539876) 47 Ru ( 0.000000, 0.000000, 0.064727) 48 Ru ( 0.000000, 0.000000, -0.036385) 49 Ru ( 0.000000, 0.000000, 0.035111) 50 Ru ( 0.000000, 0.000000, 0.108055) 51 Ru ( 0.000000, 0.000000, -0.002380) 52 Ru ( 0.000000, 0.000000, -0.101722) 53 Ru ( 0.000000, 0.000000, 0.203873) 54 Ru ( 0.000000, 0.000000, -0.537191) 55 Ru ( 0.000000, 0.000000, 0.039459) 56 Ru ( 0.000000, 0.000000, -0.044588) 57 Ru ( 0.000000, 0.000000, -0.043078) 58 Ru ( 0.000000, 0.000000, 0.290536) 59 Ru ( 0.000000, 0.000000, -0.211664) 60 Ru ( 0.000000, 0.000000, 0.166785) 61 Ru ( 0.000000, 0.000000, -0.528170) 62 Ru ( 0.000000, 0.000000, 0.051323) 63 Ru ( 0.000000, 0.000000, -0.035417) 64 Ru ( 0.000000, 0.000000, -0.053361) 65 Ru ( 0.000000, 0.000000, -0.000360) 66 Ru ( 0.000000, 0.000000, -0.152173) 67 O ( 0.000000, 0.000000, -0.116756) 68 O ( 0.000000, 0.000000, -0.146016) 69 O ( 0.000000, 0.000000, -0.014779) 70 O ( 0.000000, 0.000000, 0.001848) 71 Ni ( 0.000000, 0.000000, 0.710622) 72 Ni ( 0.000000, 0.000000, 1.121919) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +396.509526 Potential: -551.168550 External: +0.000000 XC: -383.793178 Entropy (-ST): -1.689975 Local: +23.407990 -------------------------- Free energy: -516.734187 Extrapolated: -515.889200 Dipole-layer corrected work functions: 5.653356, 6.438654 eV Spin contamination: 3.663569 electrons Fermi level: -6.04600 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16886 0.25785 -6.06702 0.18412 0 338 -6.06064 0.17884 -6.04600 0.16666 0 339 -6.05662 0.17551 -6.03223 0.15520 0 340 -5.96870 0.10528 -6.00185 0.13046 1 337 -6.13945 0.23932 -6.09788 0.20895 1 338 -6.07066 0.18711 -6.07239 0.18852 1 339 -6.02781 0.15154 -6.03684 0.15903 1 340 -5.98215 0.11519 -5.95895 0.09838 No gap Forces in eV/Ang: 0 O 0.00023 0.04555 -0.33232 1 O 0.00066 -0.00561 0.45466 2 O -0.47202 -0.00218 -0.66688 3 O 0.47212 -0.00212 -0.66669 4 O -0.00605 -0.01687 -0.03041 5 O 0.00221 -0.00172 -0.08018 6 O -0.04397 0.01286 -0.03414 7 O 0.04378 0.01298 -0.03606 8 O -0.00933 -0.01126 0.00598 9 O -0.00262 -0.00012 0.00108 10 O -0.01244 0.03413 0.00448 11 O 0.00543 0.02591 0.01272 12 O 0.00595 0.02050 0.00071 13 O -0.00913 -0.00569 0.03881 14 O -0.00008 -0.00799 -0.36597 15 O 0.00084 0.00048 0.42512 16 O -0.46809 0.00013 -0.66906 17 O 0.46818 0.00014 -0.66888 18 O 0.00012 0.00091 -0.00891 19 O 0.00346 0.04155 0.14754 20 O -0.03505 -0.00342 -0.06343 21 O 0.03528 -0.00332 -0.06616 22 O -0.00544 -0.00996 -0.00035 23 O -0.00030 -0.01332 0.01034 24 O -0.00355 -0.02920 0.00640 25 O -0.00456 -0.02611 0.00537 26 O -0.00563 0.01004 0.03147 27 O 0.00983 0.00526 0.01860 28 O 0.00028 -0.03419 -0.37985 29 O 0.00082 0.01241 0.44927 30 O -0.46717 0.00178 -0.66732 31 O 0.46708 0.00166 -0.66716 32 O -0.00068 0.00194 -0.01057 33 O -0.00058 0.01935 0.57836 34 O -0.04343 0.00790 -0.02483 35 O 0.04300 0.00807 -0.02717 36 O 0.01033 -0.04242 0.03396 37 O 0.00492 -0.00435 -0.02563 38 O 0.00377 0.00127 0.00851 39 O -0.00720 -0.00672 0.02720 40 O -0.00054 -0.00929 0.01633 41 O 0.00743 0.00646 -0.00490 42 O 0.00005 0.00261 1.48276 43 O 0.00034 0.00132 1.48011 44 O 0.00017 -0.00752 1.48659 45 Ru 0.00023 0.00221 1.64549 46 Ru -0.00084 -0.00652 -2.43099 47 Ru -0.00108 -0.01478 0.49936 48 Ru -0.00141 0.04258 -0.44353 49 Ru -0.00081 0.02392 -0.01275 50 Ru -0.00308 -0.00678 -0.00144 51 Ru 0.00635 -0.00455 0.02775 52 Ru 0.00345 -0.05380 -0.02396 53 Ru 0.00018 0.00310 1.66105 54 Ru -0.00068 0.00245 -2.42650 55 Ru -0.00300 0.04093 0.52888 56 Ru -0.00073 0.10991 -0.27406 57 Ru -0.00416 -0.00131 0.03369 58 Ru -0.00269 0.00131 -0.02365 59 Ru 0.00380 -0.02999 -0.03146 60 Ru 0.00016 -0.00488 1.65988 61 Ru -0.00059 0.00101 -2.41577 62 Ru -0.00227 -0.01310 0.52852 63 Ru -0.00055 -0.14359 -0.41267 64 Ru -0.00175 -0.02072 0.01185 65 Ru -0.00209 0.00731 0.00719 66 Ru 0.00392 -0.00477 0.00372 67 O 0.00517 -0.01485 -0.00220 68 O -0.00562 0.00293 -0.01852 69 O -0.00356 -0.02651 0.00666 70 O 0.03060 -0.02374 0.03344 71 Ni -0.00199 0.03927 0.00820 72 Ni -0.00170 0.01722 -0.00255 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ni O O O Ru Ni O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.196101 0.004985 20.181766 ( 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 -0.011721 0.045113 23.252575 ( 0.0000, 0.0000, 0.0000) 9 O 3.189346 0.011724 22.710493 ( 0.0000, 0.0000, 0.0000) 10 O 1.253147 1.577873 21.368154 ( 0.0000, 0.0000, 0.0000) 11 O 5.138012 1.578238 21.362566 ( 0.0000, 0.0000, 0.0000) 12 O -0.013965 -0.030300 25.728126 ( 0.0000, 0.0000, 0.0000) 13 O 4.430355 1.526734 24.677794 ( 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 3.196334 3.127755 20.179150 ( 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 -0.010187 2.966323 23.369054 ( 0.0000, 0.0000, 0.0000) 23 O 3.194642 3.087205 22.750420 ( 0.0000, 0.0000, 0.0000) 24 O 1.234668 4.675919 21.441393 ( 0.0000, 0.0000, 0.0000) 25 O 5.157330 4.676064 21.438775 ( 0.0000, 0.0000, 0.0000) 26 O 4.457801 4.667268 24.660003 ( 0.0000, 0.0000, 0.0000) 27 O 1.922171 4.670049 24.658125 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196332 6.216494 20.185704 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.007360 6.292800 23.362081 ( 0.0000, 0.0000, 0.0000) 37 O 3.193034 6.220886 22.724674 ( 0.0000, 0.0000, 0.0000) 38 O 1.250631 7.789757 21.395837 ( 0.0000, 0.0000, 0.0000) 39 O 5.139383 7.789925 21.392589 ( 0.0000, 0.0000, 0.0000) 40 O 4.428403 7.759926 24.652548 ( 0.0000, 0.0000, 0.0000) 41 O 1.942562 7.763576 24.663950 ( 0.0000, 0.0000, 0.0000) 42 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 45 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 46 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 48 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru -0.002363 0.028760 21.374294 ( 0.0000, 0.0000, 0.0000) 50 Ru 3.196014 1.560111 21.459595 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184246 -0.024747 24.908868 ( 0.0000, 0.0000, 0.0000) 52 Ru -0.014770 1.419919 24.573542 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 54 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 56 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru -0.001767 3.120789 21.405936 ( 0.0000, 0.0000, 0.0000) 58 Ru 3.196031 4.669007 21.475197 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187286 3.155722 24.844288 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru -0.002307 6.245919 21.446485 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.195517 7.777746 21.464282 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188949 6.221421 24.884184 ( 0.0000, 0.0000, 0.0000) 67 O 3.195095 6.195495 26.583486 ( 0.0000, 0.0000, 0.0000) 68 O 3.187124 3.048661 26.548597 ( 0.0000, 0.0000, 0.0000) 69 O 3.195714 0.021060 26.600466 ( 0.0000, 0.0000, 0.0000) 70 O 1.936693 1.529163 24.684615 ( 0.0000, 0.0000, 0.0000) 71 Ni -0.010403 7.789050 24.563859 ( 0.0000, 0.0000, 1.1000) 72 Ni -0.008262 4.647902 24.341311 ( 0.0000, 0.0000, 1.1000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:33:58 -3.69 +inf -515.890842 2 1 +0.2474 iter: 2 19:34:58 -4.59 -3.72 -515.888232 2 1 +0.1977 iter: 3 19:35:59 -5.17 -3.51 -515.891237 2 1 +0.2336 iter: 4 19:37:00 -5.62 -3.83 -515.890603 2 1 +0.2373 iter: 5 19:38:00 -6.09 -4.00 -515.890309 2 1 +0.2348 iter: 6 19:39:01 -6.51 -4.11 -515.890934 2 1 +0.2415 iter: 7 19:40:01 -6.56 -3.99 -515.889830 2 1 +0.2286 iter: 8 19:41:02 -6.76 -4.13 -515.890088 2 1 +0.2279 iter: 9 19:42:02 -6.91 -4.24 -515.890117 2 1 +0.2283 iter: 10 19:43:03 -6.99 -4.30 -515.890501 2 1 +0.2341 iter: 11 19:44:03 -7.34 -4.28 -515.889877 2 1 +0.2276 iter: 12 19:45:04 -7.10 -4.27 -515.890161 2 1 +0.2298 iter: 13 19:46:05 -6.78 -4.52 -515.890279 2 1 +0.2313 iter: 14 19:47:05 -6.90 -4.59 -515.890355 2 1 +0.2319 iter: 15 19:48:06 -7.25 -4.59 -515.889826 2 1 +0.2243 iter: 16 19:49:07 -7.26 -4.38 -515.890309 2 1 +0.2283 iter: 17 19:50:08 -7.84 -4.77 -515.890291 2 1 +0.2291 Converged after 17 iterations. Dipole moment: (-48.997767, -53.477829, -0.258562) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.230115) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.004603) 1 O ( 0.000000, 0.000000, -0.019841) 2 O ( 0.000000, 0.000000, 0.011676) 3 O ( 0.000000, 0.000000, 0.011684) 4 O ( 0.000000, 0.000000, -0.004660) 5 O ( 0.000000, 0.000000, 0.000125) 6 O ( 0.000000, 0.000000, 0.000886) 7 O ( 0.000000, 0.000000, 0.000831) 8 O ( 0.000000, 0.000000, 0.084545) 9 O ( 0.000000, 0.000000, 0.011526) 10 O ( 0.000000, 0.000000, -0.000479) 11 O ( 0.000000, 0.000000, -0.000204) 12 O ( 0.000000, 0.000000, -0.035304) 13 O ( 0.000000, 0.000000, 0.001810) 14 O ( 0.000000, 0.000000, 0.007327) 15 O ( 0.000000, 0.000000, -0.019967) 16 O ( 0.000000, 0.000000, 0.011960) 17 O ( 0.000000, 0.000000, 0.011969) 18 O ( 0.000000, 0.000000, 0.001516) 19 O ( 0.000000, 0.000000, -0.005098) 20 O ( 0.000000, 0.000000, 0.000266) 21 O ( 0.000000, 0.000000, 0.000216) 22 O ( 0.000000, 0.000000, 0.058729) 23 O ( 0.000000, 0.000000, 0.031620) 24 O ( 0.000000, 0.000000, 0.002188) 25 O ( 0.000000, 0.000000, 0.002236) 26 O ( 0.000000, 0.000000, 0.049646) 27 O ( 0.000000, 0.000000, 0.049189) 28 O ( 0.000000, 0.000000, 0.004414) 29 O ( 0.000000, 0.000000, -0.020839) 30 O ( 0.000000, 0.000000, 0.010742) 31 O ( 0.000000, 0.000000, 0.010746) 32 O ( 0.000000, 0.000000, 0.001958) 33 O ( 0.000000, 0.000000, -0.009187) 34 O ( 0.000000, 0.000000, 0.000534) 35 O ( 0.000000, 0.000000, 0.000491) 36 O ( 0.000000, 0.000000, 0.112655) 37 O ( 0.000000, 0.000000, 0.032844) 38 O ( 0.000000, 0.000000, -0.001613) 39 O ( 0.000000, 0.000000, -0.001301) 40 O ( 0.000000, 0.000000, 0.017153) 41 O ( 0.000000, 0.000000, 0.017484) 42 O ( 0.000000, 0.000000, -0.131680) 43 O ( 0.000000, 0.000000, -0.137679) 44 O ( 0.000000, 0.000000, -0.134888) 45 Ru ( 0.000000, 0.000000, 0.161644) 46 Ru ( 0.000000, 0.000000, -0.541583) 47 Ru ( 0.000000, 0.000000, 0.064507) 48 Ru ( 0.000000, 0.000000, -0.036475) 49 Ru ( 0.000000, 0.000000, 0.035365) 50 Ru ( 0.000000, 0.000000, 0.110966) 51 Ru ( 0.000000, 0.000000, -0.002395) 52 Ru ( 0.000000, 0.000000, -0.101723) 53 Ru ( 0.000000, 0.000000, 0.204283) 54 Ru ( 0.000000, 0.000000, -0.538401) 55 Ru ( 0.000000, 0.000000, 0.039506) 56 Ru ( 0.000000, 0.000000, -0.044356) 57 Ru ( 0.000000, 0.000000, -0.043272) 58 Ru ( 0.000000, 0.000000, 0.288643) 59 Ru ( 0.000000, 0.000000, -0.212902) 60 Ru ( 0.000000, 0.000000, 0.166485) 61 Ru ( 0.000000, 0.000000, -0.529450) 62 Ru ( 0.000000, 0.000000, 0.051403) 63 Ru ( 0.000000, 0.000000, -0.035214) 64 Ru ( 0.000000, 0.000000, -0.053759) 65 Ru ( 0.000000, 0.000000, -0.001942) 66 Ru ( 0.000000, 0.000000, -0.154349) 67 O ( 0.000000, 0.000000, -0.118614) 68 O ( 0.000000, 0.000000, -0.147518) 69 O ( 0.000000, 0.000000, -0.014833) 70 O ( 0.000000, 0.000000, 0.001863) 71 Ni ( 0.000000, 0.000000, 0.708903) 72 Ni ( 0.000000, 0.000000, 1.122344) Energy contributions relative to reference atoms: (reference = -2894420.389061) Kinetic: +396.611749 Potential: -551.249927 External: +0.000000 XC: -383.814428 Entropy (-ST): -1.689267 Local: +23.406948 -------------------------- Free energy: -516.734924 Extrapolated: -515.890291 Dipole-layer corrected work functions: 5.653096, 6.437550 eV Spin contamination: 3.676678 electrons Fermi level: -6.04532 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 337 -6.16861 0.25811 -6.06640 0.18416 0 338 -6.05911 0.17814 -6.04567 0.16696 0 339 -6.05565 0.17527 -6.03163 0.15528 0 340 -5.96816 0.10537 -6.00103 0.13035 1 337 -6.13883 0.23937 -6.09742 0.20913 1 338 -6.06978 0.18694 -6.07195 0.18873 1 339 -6.02703 0.15147 -6.03637 0.15921 1 340 -5.98124 0.11502 -5.95837 0.09845 No gap Forces in eV/Ang: 0 O 0.00015 0.04563 -0.33249 1 O 0.00085 -0.00604 0.45467 2 O -0.47195 -0.00226 -0.66687 3 O 0.47208 -0.00222 -0.66666 4 O -0.00463 -0.00978 -0.01235 5 O 0.00117 -0.00116 -0.09178 6 O -0.04347 0.01330 -0.03409 7 O 0.04323 0.01370 -0.03665 8 O -0.01248 -0.00229 0.01808 9 O 0.00111 0.00598 0.00500 10 O -0.00536 0.01160 0.00482 11 O -0.00313 0.00292 0.01200 12 O 0.00884 0.01128 0.01469 13 O 0.00566 -0.00463 0.02304 14 O -0.00010 -0.00767 -0.36600 15 O 0.00086 0.00070 0.42472 16 O -0.46818 0.00007 -0.66891 17 O 0.46826 0.00009 -0.66871 18 O 0.00105 -0.00431 -0.01382 19 O 0.00272 0.04185 0.15425 20 O -0.03485 -0.00347 -0.06404 21 O 0.03504 -0.00343 -0.06695 22 O -0.00233 -0.02474 -0.00136 23 O -0.00226 -0.01230 0.00298 24 O 0.00316 -0.00934 0.01005 25 O -0.00580 -0.00841 0.00893 26 O -0.01155 0.01274 0.03075 27 O 0.00919 0.00354 0.01602 28 O 0.00024 -0.03481 -0.38021 29 O 0.00086 0.01251 0.44903 30 O -0.46701 0.00191 -0.66721 31 O 0.46694 0.00179 -0.66703 32 O -0.00035 -0.00306 -0.00013 33 O -0.00121 0.01797 0.58411 34 O -0.04240 0.00788 -0.02555 35 O 0.04193 0.00778 -0.02865 36 O 0.00769 -0.02671 0.02915 37 O 0.00162 -0.02077 -0.01211 38 O 0.00307 -0.00285 0.00698 39 O -0.00603 -0.00812 0.01872 40 O 0.00356 0.00216 0.01431 41 O 0.00653 0.00822 -0.00487 42 O 0.00005 0.00272 1.48415 43 O 0.00034 0.00131 1.48116 44 O 0.00017 -0.00777 1.48780 45 Ru 0.00021 0.00215 1.64514 46 Ru -0.00090 -0.00670 -2.43058 47 Ru -0.00159 -0.01379 0.49082 48 Ru -0.00136 0.04784 -0.44414 49 Ru -0.00138 0.01812 0.01949 50 Ru -0.00384 -0.00228 0.00034 51 Ru 0.00480 -0.01482 0.02745 52 Ru 0.01047 -0.02691 -0.03462 53 Ru 0.00017 0.00320 1.66069 54 Ru -0.00065 0.00276 -2.42499 55 Ru -0.00314 0.04056 0.52902 56 Ru -0.00059 0.10801 -0.27022 57 Ru -0.00502 0.00728 0.01073 58 Ru -0.00382 -0.00603 -0.01559 59 Ru 0.00633 -0.01296 -0.02261 60 Ru 0.00014 -0.00496 1.65951 61 Ru -0.00067 0.00093 -2.41513 62 Ru -0.00254 -0.01231 0.52452 63 Ru -0.00025 -0.14703 -0.41232 64 Ru -0.00116 -0.00614 0.00548 65 Ru -0.00171 0.00714 0.00456 66 Ru 0.00159 -0.00720 0.00638 67 O 0.00108 -0.01587 -0.00760 68 O -0.00489 0.00663 -0.01664 69 O -0.00319 -0.03152 0.01183 70 O 0.01877 -0.01622 0.00843 71 Ni -0.00225 0.00542 0.00645 72 Ni 0.00385 0.01639 0.00144 Writing to Ni-AC13-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 18.461 18.460 0.1% | Symmetrize density: 0.001 0.001 0.0% | Forces: 250.744 250.744 0.7% | Hamiltonian: 10.698 0.006 0.0% | Atomic: 0.009 0.009 0.0% | XC Correction: 0.000 0.000 0.0% | Calculate atomic Hamiltonians: 0.010 0.010 0.0% | Communicate: 5.021 5.021 0.0% | Hartree integrate/restrict: 0.116 0.116 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.679 0.935 0.0% | Communicate bwd 0: 0.319 0.319 0.0% | Communicate bwd 1: 0.365 0.365 0.0% | Communicate fwd 0: 0.293 0.293 0.0% | Communicate fwd 1: 0.372 0.372 0.0% | fft: 0.183 0.183 0.0% | fft2: 0.214 0.214 0.0% | XC 3D grid: 2.846 2.846 0.0% | vbar: 0.010 0.010 0.0% | LCAO initialization: 48.875 4.143 0.0% | LCAO eigensolver: 21.916 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.516 6.516 0.0% | Orbital Layouts: 15.311 15.311 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.069 0.069 0.0% | LCAO to grid: 19.118 19.118 0.1% | Set positions (LCAO WFS): 3.699 3.014 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: 0.354 0.354 0.0% | mktci: 0.325 0.325 0.0% | Redistribute: 0.022 0.022 0.0% | SCF-cycle: 35034.496 114.337 0.3% | Davidson: 34364.057 5955.620 16.5% |------| Apply hamiltonian: 841.799 841.799 2.3% || Subspace diag: 5022.488 0.363 0.0% | calc_h_matrix: 1998.634 1343.680 3.7% || Apply hamiltonian: 654.954 654.954 1.8% || diagonalize: 340.045 340.045 0.9% | rotate_psi: 2683.446 2683.446 7.4% |--| calc. matrices: 14217.265 10148.518 28.1% |----------| Apply hamiltonian: 4068.747 4068.747 11.3% |----| diagonalize: 3041.481 3041.481 8.4% |--| rotate_psi: 5285.404 5285.404 14.6% |-----| Density: 80.651 0.019 0.0% | Atomic density matrices: 14.627 14.627 0.0% | Mix: 4.117 4.117 0.0% | Multipole moments: 0.695 0.695 0.0% | Pseudo density: 61.192 61.172 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 377.979 0.234 0.0% | Atomic: 0.313 0.308 0.0% | XC Correction: 0.005 0.005 0.0% | Calculate atomic Hamiltonians: 0.351 0.351 0.0% | Communicate: 177.004 177.004 0.5% | Hartree integrate/restrict: 4.066 4.066 0.0% | Poisson: 94.848 33.392 0.1% | Communicate bwd 0: 11.363 11.363 0.0% | Communicate bwd 1: 13.232 13.232 0.0% | Communicate fwd 0: 10.268 10.268 0.0% | Communicate fwd 1: 13.011 13.011 0.0% | fft: 6.079 6.079 0.0% | fft2: 7.504 7.504 0.0% | XC 3D grid: 100.833 100.833 0.3% | vbar: 0.331 0.331 0.0% | Orthonormalize: 97.472 0.022 0.0% | calc_s_matrix: 17.225 17.225 0.0% | inverse-cholesky: 43.640 43.640 0.1% | projections: 0.003 0.003 0.0% | rotate_psi_s: 36.581 36.581 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 768.523 768.523 2.1% || ------------------------------------------------------------------- Total: 36131.819 100.0% Memory usage: 493.93 MiB Date: Fri Aug 26 19:50:25 2022