___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node488.cluster Date: Thu Oct 6 13:14:30 2022 Arch: x86_64 Pid: 17224 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: 40 Input parameters: convergence: {eigenstates: 1e-06} h: 0.2 kpts: [3 2 1] maxiter: 800 mixer: {backend: pulay, beta: 0.02, method: difference, nmaxold: 3, weight: 100.0} occupations: {name: fermi-dirac, width: 0.05} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} spinpol: True xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 Using partial waves for Ru as LCAO basis Ni-setup: name: Nickel id: 67af12844637c2bfa1919a3ee5b47106 Z: 28 valence: 16 core: 12 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ni.RPBE.gz compensation charges: gauss, rc=0.36, lmax=2 cutoffs: 2.14(filt), 1.98(core), valence states: energy radius 4s(2.00) -5.557 1.164 3p(6.00) -71.403 1.207 4p(0.00) -1.222 1.207 3d(8.00) -8.814 1.138 *s 21.654 1.164 *d 18.397 1.138 Using partial waves for Ni as LCAO basis H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Reference energy: -2816639.467869 Spin-polarized calculation. Magnetic moment: 3.300000 Occupation numbers: Fermi-Dirac: width=0.0500 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 1e-06 eV^2 Maximum number of iterations: 800 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: difference Backend: pulay Linear mixing parameter: 0.02 Mixing with 3 old densities Damping of long wave oscillations: 100 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 95.53 MiB Calculator: 442.03 MiB Density: 13.29 MiB Arrays: 4.20 MiB Localized functions: 7.93 MiB Mixer: 1.17 MiB Hamiltonian: 3.65 MiB Arrays: 3.12 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.53 MiB Wavefunctions: 425.09 MiB Arrays psit_nG: 296.02 MiB Eigensolver: 126.90 MiB Projections: 1.06 MiB Projectors: 1.11 MiB Total number of cores used: 40 Parallelization over k-points and spin: 2 Domain decomposition: 1 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 514 Number of bands in calculation: 421 Bands to converge: occupied states only Number of valence electrons: 691 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 421 bands from LCAO basis set H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.199094 0.005879 20.163542 ( 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 0.027672 -0.027080 23.334764 ( 0.0000, 0.0000, 0.0000) 9 O 3.194758 -0.002049 22.656178 ( 0.0000, 0.0000, 0.0000) 10 O 1.244713 1.564146 21.417518 ( 0.0000, 0.0000, 0.0000) 11 O 5.150223 1.567430 21.423801 ( 0.0000, 0.0000, 0.0000) 12 O 0.000240 0.025466 25.757042 ( 0.0000, 0.0000, 0.0000) 13 O 4.448782 1.505090 24.617760 ( 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 3.199943 3.117354 20.159049 ( 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 0.019965 3.080147 23.422622 ( 0.0000, 0.0000, 0.0000) 23 O 3.198245 3.091265 22.785012 ( 0.0000, 0.0000, 0.0000) 24 O 1.243136 4.645031 21.423450 ( 0.0000, 0.0000, 0.0000) 25 O 5.158751 4.646867 21.434598 ( 0.0000, 0.0000, 0.0000) 26 O -0.135786 3.125587 25.879610 ( 0.0000, 0.0000, 0.0000) 27 O 4.415685 4.778318 24.638908 ( 0.0000, 0.0000, 0.0000) 28 O 2.022255 4.773371 24.715848 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199188 6.210754 20.165101 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.045988 6.243253 23.323052 ( 0.0000, 0.0000, 0.0000) 38 O 3.194421 6.221839 22.540923 ( 0.0000, 0.0000, 0.0000) 39 O 1.242502 7.777026 21.388701 ( 0.0000, 0.0000, 0.0000) 40 O 5.156311 7.772243 21.404379 ( 0.0000, 0.0000, 0.0000) 41 O 0.004657 6.278133 25.740555 ( 0.0000, 0.0000, 0.0000) 42 O 4.415669 7.809322 24.633434 ( 0.0000, 0.0000, 0.0000) 43 O 2.014530 7.807281 24.665159 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000868 -0.001777 21.412742 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198956 1.563590 21.464557 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221636 -0.021250 24.971388 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030663 1.462467 24.613465 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000528 3.108168 21.451113 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199806 4.630358 21.445044 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228000 3.275406 24.824312 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001775 6.205016 21.441945 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195574 7.797492 21.427586 ( 0.0000, 0.0000, 0.0000) 68 O 3.325113 3.022338 26.496373 ( 0.0000, 0.0000, 0.0000) 69 O 3.234288 0.042719 26.650659 ( 0.0000, 0.0000, 0.0000) 70 O 1.980896 1.541632 24.676798 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.015347 7.769843 24.580574 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027177 4.759164 24.601628 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213451 6.292915 24.492737 ( 0.0000, 0.0000, 1.1000) 74 O 0.446214 3.051612 27.163796 ( 0.0000, 0.0000, 0.0000) 75 H -0.314982 3.301944 27.730896 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 13:15:46 +0.76 +inf -662.166045 3 1 +0.1756 iter: 2 13:16:40 -0.27 -0.99 -645.328599 36 1 +0.1094 iter: 3 13:17:35 -0.52 -1.01 -694.334412 35 1 +0.5641 iter: 4 13:18:30 -0.70 -0.99 -602.375606 37 1 +0.1674 iter: 5 13:19:24 -0.85 -1.07 -571.180655 38 1 +0.2352 iter: 6 13:20:19 -0.84 -1.18 -584.971442 36 1 +0.4929 iter: 7 13:21:13 -0.90 -1.16 -623.635843 36 1 +0.0180 iter: 8 13:22:08 -1.11 -1.11 -542.497444 36 1 +0.1376 iter: 9 13:23:03 -1.22 -1.34 -535.075436 4 1 +0.0563 iter: 10 13:23:57 -1.59 -1.41 -533.420295 3 1 +0.0718 iter: 11 13:24:52 -1.64 -1.44 -536.095389 4 1 +0.0545 iter: 12 13:25:46 -1.92 -1.42 -530.290469 3 1 +0.0423 iter: 13 13:26:41 -2.31 -1.51 -530.324525 3 1 +0.0488 iter: 14 13:27:35 -2.89 -1.51 -529.368579 3 1 +0.0337 iter: 15 13:28:30 -3.01 -1.53 -528.942236 3 1 +0.0357 iter: 16 13:29:25 -2.31 -1.55 -529.072594 4 1 +0.0253 iter: 17 13:30:19 -2.22 -1.62 -533.074580 4 1 +0.0118 iter: 18 13:31:14 -2.51 -1.54 -528.273719 3 1 +0.0305 iter: 19 13:32:08 -2.70 -1.68 -528.310946 3 1 +0.0266 iter: 20 13:33:03 -3.47 -1.69 -527.968502 3 1 +0.0356 iter: 21 13:33:57 -3.57 -1.70 -527.886625 3 1 +0.0377 iter: 22 13:34:52 -2.63 -1.73 -528.217671 4 1 +0.0356 iter: 23 13:35:46 -2.84 -1.81 -528.067988 3 1 +0.0390 iter: 24 13:36:41 -3.12 -1.86 -528.118600 3 1 +0.0509 iter: 25 13:37:35 -2.80 -1.89 -528.179231 4 1 +0.0575 iter: 26 13:38:30 -2.78 -2.10 -528.224244 4 1 +0.0681 iter: 27 13:39:24 -2.84 -2.24 -529.090368 4 1 +0.0487 iter: 28 13:40:19 -2.89 -2.07 -528.254383 3 1 +0.0731 iter: 29 13:41:13 -3.32 -2.33 -528.134385 3 1 +0.0840 iter: 30 13:42:08 -3.32 -2.38 -528.132535 3 1 +0.0895 iter: 31 13:43:02 -3.38 -2.34 -528.054782 3 1 +0.1137 iter: 32 13:43:57 -3.99 -2.36 -528.046610 3 1 +0.1202 iter: 33 13:44:51 -3.83 -2.37 -528.016985 2 1 +0.1528 iter: 34 13:45:46 -3.79 -2.38 -527.998369 2 1 +0.1212 iter: 35 13:46:40 -3.61 -2.41 -528.020804 3 1 +0.1000 iter: 36 13:47:35 -3.69 -2.42 -527.996502 3 1 +0.1553 iter: 37 13:48:29 -4.08 -2.45 -527.958231 3 1 +0.1636 iter: 38 13:49:24 -3.92 -2.54 -527.947316 3 1 +0.2218 iter: 39 13:50:18 -3.59 -2.66 -527.942238 3 1 -0.0009 iter: 40 13:51:13 -4.03 -2.82 -527.959642 3 1 +0.0187 iter: 41 13:52:07 -4.18 -2.75 -527.951482 3 1 -0.0056 iter: 42 13:53:02 -4.17 -2.85 -527.953293 3 1 +0.0033 iter: 43 13:53:57 -4.38 -2.90 -527.948332 3 1 -0.0389 iter: 44 13:54:51 -4.31 -2.97 -527.953573 3 1 -0.0578 iter: 45 13:55:46 -4.25 -2.96 -527.950985 3 1 -0.0021 iter: 46 13:56:40 -4.67 -2.96 -527.941900 3 1 +0.0061 iter: 47 13:57:35 -4.47 -3.11 -527.937659 3 1 +0.0103 iter: 48 13:58:29 -4.45 -3.24 -527.935954 3 1 +0.0057 iter: 49 13:59:24 -4.87 -3.33 -527.937951 3 1 -0.0016 iter: 50 14:00:18 -4.75 -3.21 -527.936318 3 1 -0.0057 iter: 51 14:01:13 -4.74 -3.28 -527.932468 3 1 -0.0023 iter: 52 14:02:07 -5.03 -3.51 -527.931730 2 1 +0.0072 iter: 53 14:03:02 -5.26 -3.62 -527.931215 2 1 -0.0095 iter: 54 14:03:56 -5.97 -3.61 -527.931221 2 1 +0.0010 iter: 55 14:04:51 -6.42 -3.72 -527.930990 2 1 -0.0267 iter: 56 14:05:46 -6.21 -3.78 -527.930883 2 1 -0.0177 iter: 57 14:06:40 -6.22 -3.79 -527.930997 2 1 -0.0423 iter: 58 14:07:35 -6.13 -3.82 -527.931372 2 1 -0.0424 iter: 59 14:08:29 -6.30 -3.79 -527.931204 2 1 -0.0554 iter: 60 14:09:24 -6.76 -3.94 -527.931285 2 1 -0.0701 iter: 61 14:10:18 -6.49 -3.97 -527.931345 2 1 -0.0430 iter: 62 14:11:13 -6.32 -4.07 -527.931498 2 1 -0.0616 Converged after 62 iterations. Dipole moment: (-60.358829, -51.219793, -0.114520) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.043987) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000026) 1 O ( 0.000000, 0.000000, 0.000086) 2 O ( 0.000000, 0.000000, -0.000015) 3 O ( 0.000000, 0.000000, -0.000015) 4 O ( 0.000000, 0.000000, 0.000138) 5 O ( 0.000000, 0.000000, 0.000003) 6 O ( 0.000000, 0.000000, -0.000011) 7 O ( 0.000000, 0.000000, -0.000010) 8 O ( 0.000000, 0.000000, -0.000122) 9 O ( 0.000000, 0.000000, 0.000208) 10 O ( 0.000000, 0.000000, -0.000020) 11 O ( 0.000000, 0.000000, 0.000007) 12 O ( 0.000000, 0.000000, -0.001576) 13 O ( 0.000000, 0.000000, -0.000357) 14 O ( 0.000000, 0.000000, 0.000024) 15 O ( 0.000000, 0.000000, -0.000040) 16 O ( 0.000000, 0.000000, 0.000018) 17 O ( 0.000000, 0.000000, 0.000011) 18 O ( 0.000000, 0.000000, 0.000386) 19 O ( 0.000000, 0.000000, -0.000072) 20 O ( 0.000000, 0.000000, -0.000009) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, 0.000251) 23 O ( 0.000000, 0.000000, 0.000270) 24 O ( 0.000000, 0.000000, -0.000023) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000164) 27 O ( 0.000000, 0.000000, -0.000884) 28 O ( 0.000000, 0.000000, -0.000911) 29 O ( 0.000000, 0.000000, 0.000008) 30 O ( 0.000000, 0.000000, 0.000132) 31 O ( 0.000000, 0.000000, -0.000017) 32 O ( 0.000000, 0.000000, -0.000021) 33 O ( 0.000000, 0.000000, 0.000118) 34 O ( 0.000000, 0.000000, -0.000006) 35 O ( 0.000000, 0.000000, 0.000017) 36 O ( 0.000000, 0.000000, 0.000011) 37 O ( 0.000000, 0.000000, -0.000035) 38 O ( 0.000000, 0.000000, -0.000696) 39 O ( 0.000000, 0.000000, 0.000042) 40 O ( 0.000000, 0.000000, 0.000005) 41 O ( 0.000000, 0.000000, 0.000055) 42 O ( 0.000000, 0.000000, -0.000915) 43 O ( 0.000000, 0.000000, -0.000974) 44 O ( 0.000000, 0.000000, 0.000123) 45 O ( 0.000000, 0.000000, 0.000805) 46 O ( 0.000000, 0.000000, -0.000175) 47 Ru ( 0.000000, 0.000000, -0.000505) 48 Ru ( 0.000000, 0.000000, 0.003625) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, -0.000358) 51 Ru ( 0.000000, 0.000000, 0.001296) 52 Ru ( 0.000000, 0.000000, 0.002852) 53 Ru ( 0.000000, 0.000000, -0.002320) 54 Ru ( 0.000000, 0.000000, -0.007650) 55 Ru ( 0.000000, 0.000000, 0.000131) 56 Ru ( 0.000000, 0.000000, 0.001890) 57 Ru ( 0.000000, 0.000000, -0.000221) 58 Ru ( 0.000000, 0.000000, 0.000112) 59 Ru ( 0.000000, 0.000000, -0.000378) 60 Ru ( 0.000000, 0.000000, 0.003321) 61 Ru ( 0.000000, 0.000000, -0.002663) 62 Ru ( 0.000000, 0.000000, 0.000199) 63 Ru ( 0.000000, 0.000000, -0.002308) 64 Ru ( 0.000000, 0.000000, -0.000083) 65 Ru ( 0.000000, 0.000000, -0.000433) 66 Ru ( 0.000000, 0.000000, -0.000713) 67 Ru ( 0.000000, 0.000000, 0.001694) 68 O ( 0.000000, 0.000000, 0.000191) 69 O ( 0.000000, 0.000000, 0.000020) 70 O ( 0.000000, 0.000000, -0.000308) 71 Ni ( 0.000000, 0.000000, -0.002012) 72 Ni ( 0.000000, 0.000000, -0.002428) 73 Ni ( 0.000000, 0.000000, -0.030585) 74 O ( 0.000000, 0.000000, -0.000130) 75 H ( 0.000000, 0.000000, -0.000004) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +396.715354 Potential: -553.361473 External: +0.000000 XC: -396.124568 Entropy (-ST): -0.422489 Local: +25.050434 -------------------------- Free energy: -528.142742 Extrapolated: -527.931498 Dipole-layer corrected work functions: 5.702733, 6.050176 eV Spin contamination: 0.024357 electrons Fermi level: -5.87645 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97448 0.29219 -5.97452 0.29222 0 344 -5.94526 0.26612 -5.94512 0.26597 0 345 -5.83262 0.09796 -5.83320 0.09876 0 346 -5.81424 0.07456 -5.81693 0.07772 1 343 -5.95294 0.27399 -5.95289 0.27394 1 344 -5.92095 0.23628 -5.93427 0.25355 1 345 -5.87421 0.16292 -5.87526 0.16468 1 346 -5.85026 0.12399 -5.85465 0.13089 Gap: 0.046 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00235 0.03748 -0.37228 1 O -0.00368 0.02224 0.53479 2 O -0.45554 -0.00094 -0.68487 3 O 0.45102 -0.00384 -0.68163 4 O -0.00045 -0.00530 0.04385 5 O 0.00414 0.09692 0.29238 6 O 0.02910 0.00499 -0.05329 7 O -0.03514 0.00646 -0.05499 8 O 0.01271 0.01524 -0.10134 9 O -0.00742 -0.02429 -0.01314 10 O 0.01418 -0.02154 0.02156 11 O -0.00745 -0.05998 0.02540 12 O 0.02478 -0.06936 0.04967 13 O 0.02835 0.04308 0.00162 14 O -0.00609 -0.01977 -0.38932 15 O -0.00225 -0.03798 0.48884 16 O -0.45486 0.00224 -0.68544 17 O 0.45691 0.00347 -0.68604 18 O -0.00629 -0.00071 0.02064 19 O -0.01136 -0.05272 0.41389 20 O -0.00539 -0.00774 -0.06645 21 O 0.00558 -0.01660 -0.06663 22 O 0.00250 0.02297 -0.00595 23 O -0.01593 -0.02500 0.00954 24 O -0.00507 -0.02322 0.01172 25 O 0.00376 -0.00380 0.01151 26 O -0.14869 0.01210 -0.26849 27 O 0.07121 0.11531 -0.05240 28 O -0.06815 0.03474 -0.00186 29 O -0.00625 -0.01697 -0.35665 30 O -0.00109 0.01986 0.61517 31 O -0.44794 -0.00262 -0.67634 32 O 0.44795 -0.00252 -0.67623 33 O 0.00381 -0.00290 -0.03131 34 O -0.00903 0.00236 0.49643 35 O -0.02276 0.01081 -0.01164 36 O 0.02403 0.01369 -0.01431 37 O 0.00622 -0.05605 0.05850 38 O -0.00066 -0.01007 0.10143 39 O 0.02678 -0.00423 -0.02564 40 O 0.00457 0.00053 -0.02947 41 O 0.00771 0.04164 -0.05954 42 O -0.00078 -0.08925 -0.02492 43 O 0.00215 -0.08371 -0.03824 44 O 0.00156 0.02983 1.40053 45 O -0.00496 -0.01184 1.43207 46 O 0.00166 -0.01801 1.35306 47 Ru -0.00103 0.01598 1.68217 48 Ru 0.00717 -0.05208 -2.38675 49 Ru 0.00797 0.01053 0.14956 50 Ru 0.01096 0.08628 -0.34904 51 Ru -0.03036 0.04882 -0.00556 52 Ru -0.00450 -0.00128 0.01639 53 Ru -0.05295 0.10427 0.10822 54 Ru -0.04049 0.02561 -0.01099 55 Ru -0.00007 -0.00402 1.72074 56 Ru -0.00045 0.11160 -2.36052 57 Ru 0.00180 0.07647 0.17101 58 Ru 0.02533 0.01284 -0.30000 59 Ru 0.03425 0.04347 -0.00015 60 Ru -0.00350 -0.00362 -0.05781 61 Ru -0.02012 -0.12773 0.11477 62 Ru 0.00226 -0.01120 1.67651 63 Ru -0.00156 -0.06102 -2.33229 64 Ru 0.00496 -0.08618 0.21375 65 Ru 0.00659 -0.11446 -0.37034 66 Ru -0.01274 0.02467 0.02090 67 Ru 0.00436 0.07793 0.04687 68 O -0.01153 -0.00514 -0.09018 69 O -0.00437 -0.01711 -0.07242 70 O 0.04961 0.04641 0.00896 71 Ni 0.02515 -0.05636 0.07306 72 Ni 0.00693 0.03975 -0.01010 73 Ni 0.00410 0.08199 0.01279 74 O 0.05983 0.01525 0.31742 75 H 0.00083 0.05682 0.01061 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199088 0.005803 20.164169 ( 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 0.027853 -0.026862 23.333316 ( 0.0000, 0.0000, 0.0000) 9 O 3.194652 -0.002396 22.655990 ( 0.0000, 0.0000, 0.0000) 10 O 1.244916 1.563838 21.417826 ( 0.0000, 0.0000, 0.0000) 11 O 5.150116 1.566573 21.424164 ( 0.0000, 0.0000, 0.0000) 12 O 0.000594 0.024475 25.757751 ( 0.0000, 0.0000, 0.0000) 13 O 4.449187 1.505706 24.617783 ( 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 3.199853 3.117344 20.159344 ( 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 0.020001 3.080475 23.422537 ( 0.0000, 0.0000, 0.0000) 23 O 3.198018 3.090908 22.785148 ( 0.0000, 0.0000, 0.0000) 24 O 1.243064 4.644699 21.423617 ( 0.0000, 0.0000, 0.0000) 25 O 5.158805 4.646812 21.434762 ( 0.0000, 0.0000, 0.0000) 26 O -0.137911 3.125760 25.875774 ( 0.0000, 0.0000, 0.0000) 27 O 4.416702 4.779965 24.638159 ( 0.0000, 0.0000, 0.0000) 28 O 2.021282 4.773867 24.715821 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199243 6.210712 20.164654 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.046076 6.242452 23.323888 ( 0.0000, 0.0000, 0.0000) 38 O 3.194412 6.221695 22.542372 ( 0.0000, 0.0000, 0.0000) 39 O 1.242885 7.776966 21.388335 ( 0.0000, 0.0000, 0.0000) 40 O 5.156376 7.772250 21.403958 ( 0.0000, 0.0000, 0.0000) 41 O 0.004767 6.278728 25.739705 ( 0.0000, 0.0000, 0.0000) 42 O 4.415657 7.808047 24.633078 ( 0.0000, 0.0000, 0.0000) 43 O 2.014561 7.806085 24.664613 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000435 -0.001079 21.412663 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198892 1.563572 21.464791 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220879 -0.019760 24.972934 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030085 1.462833 24.613308 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001017 3.108789 21.451111 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199756 4.630306 21.444218 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227713 3.273581 24.825952 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001593 6.205369 21.442244 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195637 7.798606 21.428256 ( 0.0000, 0.0000, 0.0000) 68 O 3.324949 3.022265 26.495085 ( 0.0000, 0.0000, 0.0000) 69 O 3.234226 0.042475 26.649624 ( 0.0000, 0.0000, 0.0000) 70 O 1.981605 1.542295 24.676926 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.015706 7.769038 24.581618 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027276 4.759732 24.601484 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213510 6.294086 24.492920 ( 0.0000, 0.0000, 1.1000) 74 O 0.447068 3.051830 27.168330 ( 0.0000, 0.0000, 0.0000) 75 H -0.314971 3.302756 27.731047 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:13:50 -3.37 +inf -528.405412 3 1 -0.0429 iter: 2 14:14:45 -2.66 -2.28 -535.431402 3 1 -0.0563 iter: 3 14:15:40 -2.80 -1.64 -527.975436 4 1 -0.0818 iter: 4 14:16:34 -3.88 -2.88 -527.947925 3 1 -0.1017 iter: 5 14:17:29 -4.33 -3.17 -527.945508 2 1 -0.1049 iter: 6 14:18:24 -4.62 -3.26 -527.939036 3 1 -0.1284 iter: 7 14:19:19 -4.99 -3.55 -527.937890 2 1 -0.1140 iter: 8 14:20:13 -5.33 -3.64 -527.938800 2 1 -0.1391 iter: 9 14:21:08 -5.28 -3.52 -527.936077 2 1 -0.0086 iter: 10 14:22:03 -5.67 -3.82 -527.935982 2 1 +0.0122 iter: 11 14:22:57 -5.66 -3.86 -527.935917 2 1 +0.0098 iter: 12 14:23:52 -5.91 -3.85 -527.936988 2 1 +0.0232 iter: 13 14:24:46 -5.81 -3.59 -527.935851 2 1 +0.0390 iter: 14 14:25:41 -6.08 -3.97 -527.935772 2 1 +0.0239 iter: 15 14:26:36 -6.10 -4.09 -527.935707 2 1 +0.0422 Converged after 15 iterations. Dipole moment: (-60.265212, -51.243833, -0.116745) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.026670) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000090) 1 O ( 0.000000, 0.000000, 0.000275) 2 O ( 0.000000, 0.000000, -0.000006) 3 O ( 0.000000, 0.000000, -0.000008) 4 O ( 0.000000, 0.000000, 0.000016) 5 O ( 0.000000, 0.000000, 0.000004) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, 0.000005) 8 O ( 0.000000, 0.000000, -0.000114) 9 O ( 0.000000, 0.000000, 0.000200) 10 O ( 0.000000, 0.000000, 0.000008) 11 O ( 0.000000, 0.000000, 0.000032) 12 O ( 0.000000, 0.000000, -0.001479) 13 O ( 0.000000, 0.000000, 0.000016) 14 O ( 0.000000, 0.000000, 0.000044) 15 O ( 0.000000, 0.000000, 0.000220) 16 O ( 0.000000, 0.000000, 0.000027) 17 O ( 0.000000, 0.000000, 0.000029) 18 O ( 0.000000, 0.000000, -0.000019) 19 O ( 0.000000, 0.000000, -0.000094) 20 O ( 0.000000, 0.000000, 0.000005) 21 O ( 0.000000, 0.000000, -0.000001) 22 O ( 0.000000, 0.000000, 0.000252) 23 O ( 0.000000, 0.000000, -0.000024) 24 O ( 0.000000, 0.000000, 0.000002) 25 O ( 0.000000, 0.000000, -0.000016) 26 O ( 0.000000, 0.000000, -0.000131) 27 O ( 0.000000, 0.000000, 0.000149) 28 O ( 0.000000, 0.000000, 0.000157) 29 O ( 0.000000, 0.000000, 0.000023) 30 O ( 0.000000, 0.000000, 0.000292) 31 O ( 0.000000, 0.000000, 0.000015) 32 O ( 0.000000, 0.000000, 0.000015) 33 O ( 0.000000, 0.000000, -0.000033) 34 O ( 0.000000, 0.000000, -0.000006) 35 O ( 0.000000, 0.000000, 0.000002) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, 0.000478) 38 O ( 0.000000, 0.000000, 0.000248) 39 O ( 0.000000, 0.000000, 0.000016) 40 O ( 0.000000, 0.000000, 0.000015) 41 O ( 0.000000, 0.000000, 0.000123) 42 O ( 0.000000, 0.000000, 0.000289) 43 O ( 0.000000, 0.000000, 0.000322) 44 O ( 0.000000, 0.000000, 0.000776) 45 O ( 0.000000, 0.000000, 0.001270) 46 O ( 0.000000, 0.000000, 0.000538) 47 Ru ( 0.000000, 0.000000, -0.000240) 48 Ru ( 0.000000, 0.000000, 0.006128) 49 Ru ( 0.000000, 0.000000, -0.000113) 50 Ru ( 0.000000, 0.000000, 0.000027) 51 Ru ( 0.000000, 0.000000, 0.000533) 52 Ru ( 0.000000, 0.000000, -0.000093) 53 Ru ( 0.000000, 0.000000, 0.000499) 54 Ru ( 0.000000, 0.000000, -0.006181) 55 Ru ( 0.000000, 0.000000, -0.000308) 56 Ru ( 0.000000, 0.000000, 0.003938) 57 Ru ( 0.000000, 0.000000, -0.000362) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000196) 60 Ru ( 0.000000, 0.000000, -0.000346) 61 Ru ( 0.000000, 0.000000, 0.000686) 62 Ru ( 0.000000, 0.000000, 0.000868) 63 Ru ( 0.000000, 0.000000, 0.000355) 64 Ru ( 0.000000, 0.000000, 0.000074) 65 Ru ( 0.000000, 0.000000, -0.000058) 66 Ru ( 0.000000, 0.000000, -0.000504) 67 Ru ( 0.000000, 0.000000, 0.000745) 68 O ( 0.000000, 0.000000, 0.000084) 69 O ( 0.000000, 0.000000, -0.000107) 70 O ( 0.000000, 0.000000, -0.000043) 71 Ni ( 0.000000, 0.000000, 0.003871) 72 Ni ( 0.000000, 0.000000, 0.006780) 73 Ni ( 0.000000, 0.000000, 0.004362) 74 O ( 0.000000, 0.000000, -0.000096) 75 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +396.494080 Potential: -553.297572 External: +0.000000 XC: -396.044781 Entropy (-ST): -0.422772 Local: +25.123951 -------------------------- Free energy: -528.147093 Extrapolated: -527.935707 Dipole-layer corrected work functions: 5.699900, 6.054094 eV Spin contamination: 0.013928 electrons Fermi level: -5.87700 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97506 0.29223 -5.97420 0.29160 0 344 -5.94817 0.26863 -5.94484 0.26509 0 345 -5.83384 0.09889 -5.83325 0.09808 0 346 -5.81718 0.07737 -5.81439 0.07411 1 343 -5.95578 0.27620 -5.95248 0.27300 1 344 -5.92854 0.24570 -5.92476 0.24072 1 345 -5.87610 0.16517 -5.87533 0.16389 1 346 -5.85430 0.12947 -5.85217 0.12611 Gap: 0.049 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00222 0.03722 -0.35688 1 O -0.00366 0.02213 0.53523 2 O -0.45928 -0.00084 -0.69354 3 O 0.45466 -0.00370 -0.69021 4 O -0.00011 -0.00682 0.04544 5 O 0.00338 0.10078 0.28557 6 O 0.02762 0.00488 -0.04917 7 O -0.03365 0.00630 -0.05146 8 O 0.01161 0.02310 -0.10274 9 O -0.00708 -0.03082 -0.02335 10 O 0.01036 -0.01736 0.01963 11 O -0.00233 -0.06545 0.02327 12 O 0.02917 -0.05411 0.04262 13 O 0.01306 0.04077 0.00299 14 O -0.00666 -0.01838 -0.37427 15 O -0.00226 -0.03788 0.48904 16 O -0.45865 0.00212 -0.69408 17 O 0.46064 0.00335 -0.69463 18 O -0.00444 0.00539 0.02107 19 O -0.01174 -0.05233 0.41711 20 O -0.00648 -0.00841 -0.06520 21 O 0.00678 -0.01709 -0.06558 22 O 0.00923 0.00956 -0.01958 23 O -0.01333 -0.03275 -0.00485 24 O -0.00248 -0.02597 0.01222 25 O 0.00200 -0.00114 0.01248 26 O -0.14024 0.01908 -0.29435 27 O 0.04716 0.11010 -0.04587 28 O -0.06089 0.01374 0.00826 29 O -0.00605 -0.01656 -0.34183 30 O -0.00120 0.01998 0.61223 31 O -0.45174 -0.00267 -0.68519 32 O 0.45181 -0.00251 -0.68501 33 O 0.00376 -0.01375 -0.02738 34 O -0.00889 0.00312 0.49992 35 O -0.02410 0.01150 -0.00940 36 O 0.02517 0.01430 -0.01204 37 O 0.00934 -0.04899 0.04750 38 O 0.00104 -0.00400 0.09833 39 O 0.02416 -0.00921 -0.02335 40 O 0.00881 -0.00069 -0.02539 41 O 0.00892 0.04614 -0.04748 42 O -0.02534 -0.09634 -0.02183 43 O 0.01413 -0.07629 -0.03154 44 O 0.00151 0.03018 1.40065 45 O -0.00493 -0.01239 1.43190 46 O 0.00157 -0.01743 1.35327 47 Ru -0.00097 0.01594 1.68908 48 Ru 0.00713 -0.05085 -2.38831 49 Ru 0.00789 0.00865 0.15973 50 Ru 0.01110 0.08718 -0.34273 51 Ru -0.01238 0.01831 -0.00882 52 Ru -0.00192 -0.00209 0.01512 53 Ru -0.02761 0.03237 -0.00500 54 Ru -0.02467 0.00731 0.01364 55 Ru -0.00007 -0.00376 1.72854 56 Ru -0.00019 0.11074 -2.36221 57 Ru 0.00207 0.07557 0.17522 58 Ru 0.02496 0.01151 -0.29381 59 Ru 0.01718 0.01379 0.00036 60 Ru 0.00070 0.00000 -0.01214 61 Ru -0.01944 -0.01716 0.00331 62 Ru 0.00228 -0.01131 1.68412 63 Ru -0.00168 -0.06138 -2.33477 64 Ru 0.00491 -0.08654 0.22265 65 Ru 0.00750 -0.11419 -0.36308 66 Ru -0.00513 0.01379 0.01948 67 Ru 0.00080 0.03104 0.04309 68 O -0.00802 0.00137 -0.01222 69 O -0.00332 -0.02225 -0.00292 70 O 0.06771 0.05413 0.01522 71 Ni 0.02049 -0.03706 0.04444 72 Ni 0.00650 0.02905 -0.00392 73 Ni 0.00518 0.04760 0.00265 74 O 0.15257 0.00654 0.32406 75 H -0.04717 0.07646 0.04869 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199055 0.005086 20.169453 ( 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 0.029293 -0.024597 23.321238 ( 0.0000, 0.0000, 0.0000) 9 O 3.193794 -0.005655 22.653834 ( 0.0000, 0.0000, 0.0000) 10 O 1.246369 1.561534 21.420264 ( 0.0000, 0.0000, 0.0000) 11 O 5.149536 1.559152 21.427045 ( 0.0000, 0.0000, 0.0000) 12 O 0.003785 0.017162 25.763216 ( 0.0000, 0.0000, 0.0000) 13 O 4.451643 1.510669 24.618055 ( 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 3.199217 3.117619 20.161812 ( 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 0.020692 3.082405 23.421031 ( 0.0000, 0.0000, 0.0000) 23 O 3.196286 3.087493 22.785431 ( 0.0000, 0.0000, 0.0000) 24 O 1.242616 4.641788 21.425034 ( 0.0000, 0.0000, 0.0000) 25 O 5.159147 4.646519 21.436182 ( 0.0000, 0.0000, 0.0000) 26 O -0.155014 3.127603 25.842473 ( 0.0000, 0.0000, 0.0000) 27 O 4.423717 4.793309 24.632340 ( 0.0000, 0.0000, 0.0000) 28 O 2.013642 4.776744 24.716197 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199691 6.209731 20.161179 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.046997 6.236233 23.330166 ( 0.0000, 0.0000, 0.0000) 38 O 3.194433 6.220860 22.554196 ( 0.0000, 0.0000, 0.0000) 39 O 1.245900 7.776172 21.385435 ( 0.0000, 0.0000, 0.0000) 40 O 5.157166 7.772241 21.400710 ( 0.0000, 0.0000, 0.0000) 41 O 0.005751 6.283922 25.733366 ( 0.0000, 0.0000, 0.0000) 42 O 4.414121 7.797066 24.630310 ( 0.0000, 0.0000, 0.0000) 43 O 2.015520 7.796612 24.660481 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002102 0.002905 21.411813 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198511 1.563373 21.466657 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216102 -0.011645 24.979087 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026222 1.464787 24.613455 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004068 3.112190 21.451124 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199589 4.630090 21.440061 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225371 3.264963 24.832983 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000533 6.207649 21.444635 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195944 7.805073 21.433581 ( 0.0000, 0.0000, 0.0000) 68 O 3.323790 3.022039 26.488994 ( 0.0000, 0.0000, 0.0000) 69 O 3.233770 0.040147 26.645138 ( 0.0000, 0.0000, 0.0000) 70 O 1.988541 1.548242 24.678354 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018410 7.763502 24.588583 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.028071 4.763808 24.600652 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.214059 6.301769 24.493837 ( 0.0000, 0.0000, 1.1000) 74 O 0.459603 3.053122 27.206294 ( 0.0000, 0.0000, 0.0000) 75 H -0.317694 3.310636 27.734542 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:29:12 -1.78 +inf -530.009910 4 1 +0.0422 iter: 2 14:30:07 -1.87 -1.94 -556.079069 3 1 +0.0231 iter: 3 14:31:01 -2.22 -1.42 -528.745290 4 1 +0.0281 iter: 4 14:31:56 -2.85 -2.16 -528.155437 4 1 +0.0379 iter: 5 14:32:50 -2.86 -2.46 -528.093663 3 1 +0.0430 iter: 6 14:33:45 -3.96 -2.52 -528.005725 3 1 +0.0553 iter: 7 14:34:39 -3.77 -2.71 -527.938574 3 1 +0.0734 iter: 8 14:35:34 -3.40 -2.84 -527.904448 2 1 +0.0332 iter: 9 14:36:28 -3.74 -2.96 -527.949661 3 1 +0.0290 iter: 10 14:37:23 -3.87 -2.65 -527.892201 2 1 +0.0430 iter: 11 14:38:18 -4.20 -2.98 -527.885451 2 1 +0.0482 iter: 12 14:39:12 -4.16 -3.10 -527.879190 3 1 +0.0457 iter: 13 14:40:07 -3.92 -3.23 -527.889878 2 1 +0.0624 iter: 14 14:41:01 -4.38 -2.97 -527.896645 3 1 +0.0311 iter: 15 14:41:56 -4.16 -2.89 -527.873065 3 1 +0.0313 iter: 16 14:42:51 -4.16 -3.35 -527.872384 2 1 +0.0399 iter: 17 14:43:45 -4.46 -3.34 -527.870075 2 1 +0.0271 iter: 18 14:44:40 -4.86 -3.49 -527.868836 2 1 +0.0237 iter: 19 14:45:34 -5.69 -3.66 -527.869023 2 1 +0.0316 iter: 20 14:46:29 -5.54 -3.69 -527.868977 2 1 +0.0210 iter: 21 14:47:24 -5.46 -3.63 -527.868906 2 1 +0.0352 iter: 22 14:48:18 -5.67 -3.81 -527.868869 2 1 +0.0152 iter: 23 14:49:13 -6.09 -3.93 -527.868853 2 1 +0.0352 iter: 24 14:50:07 -5.95 -3.87 -527.869004 2 1 +0.0138 iter: 25 14:51:02 -6.33 -3.89 -527.868889 2 1 +0.0405 iter: 26 14:51:56 -6.66 -4.10 -527.868836 2 1 +0.0177 Converged after 26 iterations. Dipole moment: (-59.604934, -51.118891, -0.132488) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.015255) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000055) 1 O ( 0.000000, 0.000000, -0.000266) 2 O ( 0.000000, 0.000000, -0.000056) 3 O ( 0.000000, 0.000000, -0.000058) 4 O ( 0.000000, 0.000000, -0.000082) 5 O ( 0.000000, 0.000000, 0.000024) 6 O ( 0.000000, 0.000000, -0.000016) 7 O ( 0.000000, 0.000000, -0.000008) 8 O ( 0.000000, 0.000000, -0.000111) 9 O ( 0.000000, 0.000000, 0.000025) 10 O ( 0.000000, 0.000000, -0.000016) 11 O ( 0.000000, 0.000000, 0.000015) 12 O ( 0.000000, 0.000000, -0.001558) 13 O ( 0.000000, 0.000000, 0.000198) 14 O ( 0.000000, 0.000000, 0.000003) 15 O ( 0.000000, 0.000000, -0.000211) 16 O ( 0.000000, 0.000000, -0.000022) 17 O ( 0.000000, 0.000000, -0.000020) 18 O ( 0.000000, 0.000000, -0.000213) 19 O ( 0.000000, 0.000000, -0.000075) 20 O ( 0.000000, 0.000000, -0.000018) 21 O ( 0.000000, 0.000000, -0.000023) 22 O ( 0.000000, 0.000000, 0.000214) 23 O ( 0.000000, 0.000000, -0.000030) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000022) 27 O ( 0.000000, 0.000000, 0.000653) 28 O ( 0.000000, 0.000000, 0.000652) 29 O ( 0.000000, 0.000000, 0.000037) 30 O ( 0.000000, 0.000000, -0.000285) 31 O ( 0.000000, 0.000000, -0.000021) 32 O ( 0.000000, 0.000000, -0.000019) 33 O ( 0.000000, 0.000000, -0.000053) 34 O ( 0.000000, 0.000000, 0.000015) 35 O ( 0.000000, 0.000000, -0.000023) 36 O ( 0.000000, 0.000000, -0.000015) 37 O ( 0.000000, 0.000000, 0.000713) 38 O ( 0.000000, 0.000000, 0.000418) 39 O ( 0.000000, 0.000000, 0.000011) 40 O ( 0.000000, 0.000000, -0.000009) 41 O ( 0.000000, 0.000000, 0.001458) 42 O ( 0.000000, 0.000000, 0.000788) 43 O ( 0.000000, 0.000000, 0.000759) 44 O ( 0.000000, 0.000000, -0.000878) 45 O ( 0.000000, 0.000000, -0.001093) 46 O ( 0.000000, 0.000000, -0.000764) 47 Ru ( 0.000000, 0.000000, -0.000451) 48 Ru ( 0.000000, 0.000000, -0.004496) 49 Ru ( 0.000000, 0.000000, -0.000149) 50 Ru ( 0.000000, 0.000000, 0.000025) 51 Ru ( 0.000000, 0.000000, -0.000191) 52 Ru ( 0.000000, 0.000000, -0.000775) 53 Ru ( 0.000000, 0.000000, 0.001548) 54 Ru ( 0.000000, 0.000000, -0.005562) 55 Ru ( 0.000000, 0.000000, -0.000477) 56 Ru ( 0.000000, 0.000000, -0.003784) 57 Ru ( 0.000000, 0.000000, -0.000089) 58 Ru ( 0.000000, 0.000000, -0.000143) 59 Ru ( 0.000000, 0.000000, 0.000125) 60 Ru ( 0.000000, 0.000000, -0.000808) 61 Ru ( 0.000000, 0.000000, 0.001950) 62 Ru ( 0.000000, 0.000000, 0.000472) 63 Ru ( 0.000000, 0.000000, -0.002754) 64 Ru ( 0.000000, 0.000000, 0.000082) 65 Ru ( 0.000000, 0.000000, -0.000125) 66 Ru ( 0.000000, 0.000000, -0.000935) 67 Ru ( 0.000000, 0.000000, -0.000446) 68 O ( 0.000000, 0.000000, -0.000214) 69 O ( 0.000000, 0.000000, -0.000129) 70 O ( 0.000000, 0.000000, 0.000118) 71 Ni ( 0.000000, 0.000000, 0.006012) 72 Ni ( 0.000000, 0.000000, 0.011578) 73 Ni ( 0.000000, 0.000000, 0.016427) 74 O ( 0.000000, 0.000000, -0.000028) 75 H ( 0.000000, 0.000000, -0.000003) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.250298 Potential: -551.680170 External: +0.000000 XC: -395.297425 Entropy (-ST): -0.422627 Local: +25.069775 -------------------------- Free energy: -528.080149 Extrapolated: -527.868836 Dipole-layer corrected work functions: 5.700085, 6.102041 eV Spin contamination: 0.033713 electrons Fermi level: -5.90106 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.99820 0.29155 -5.99779 0.29125 0 344 -5.96854 0.26469 -5.97215 0.26854 0 345 -5.85842 0.09961 -5.85844 0.09964 0 346 -5.83762 0.07315 -5.83790 0.07347 1 343 -5.97636 0.27282 -5.97960 0.27596 1 344 -5.95511 0.24889 -5.94508 0.23563 1 345 -5.89910 0.16340 -5.89909 0.16338 1 346 -5.87856 0.12978 -5.87666 0.12678 Gap: 0.046 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00256 0.03780 -0.36080 1 O -0.00353 0.02153 0.54044 2 O -0.45774 -0.00132 -0.69432 3 O 0.45251 -0.00342 -0.69056 4 O 0.00417 0.04042 -0.07130 5 O -0.00052 0.11793 0.26229 6 O 0.02386 0.00282 -0.04346 7 O -0.03155 0.00492 -0.04692 8 O 0.01498 -0.00881 0.20602 9 O 0.00407 0.04994 0.08517 10 O -0.03186 0.06391 -0.02305 11 O 0.02779 0.09543 -0.01648 12 O 0.02596 0.07949 -0.13524 13 O -0.11033 -0.07049 -0.00385 14 O -0.00788 -0.00994 -0.37810 15 O -0.00205 -0.03642 0.48807 16 O -0.45809 0.00208 -0.69561 17 O 0.45929 0.00356 -0.69629 18 O 0.00985 0.00337 -0.05167 19 O -0.00834 -0.05284 0.42436 20 O -0.00789 -0.01293 -0.07019 21 O 0.00838 -0.02169 -0.07024 22 O 0.01758 -0.02862 -0.08948 23 O 0.01183 -0.00395 -0.02977 24 O 0.04531 0.08454 -0.01497 25 O -0.02437 0.04389 -0.01136 26 O 0.48824 -0.02346 1.30130 27 O -0.25301 -0.17221 0.02770 28 O 0.18991 -0.14106 0.02688 29 O -0.00651 -0.01614 -0.34386 30 O -0.00174 0.01982 0.60712 31 O -0.45090 -0.00307 -0.68651 32 O 0.45122 -0.00269 -0.68601 33 O -0.00210 0.04504 0.09596 34 O -0.00824 0.01037 0.51406 35 O -0.02413 0.01568 -0.01210 36 O 0.02462 0.01742 -0.01554 37 O 0.01912 0.07920 -0.09059 38 O 0.00454 0.03894 -0.16933 39 O -0.04641 0.03009 0.01144 40 O -0.01856 0.02868 0.01418 41 O 0.01395 -0.05290 0.18914 42 O -0.02030 0.23685 0.03285 43 O -0.00741 0.21668 0.05579 44 O 0.00110 0.03260 1.39643 45 O -0.00523 -0.01377 1.42697 46 O 0.00157 -0.01617 1.35105 47 Ru -0.00047 0.01595 1.69183 48 Ru 0.00725 -0.04998 -2.39023 49 Ru 0.00917 -0.00110 0.18803 50 Ru 0.01530 0.07805 -0.36039 51 Ru 0.08855 -0.16566 -0.08869 52 Ru 0.00992 0.01562 0.00565 53 Ru 0.12472 -0.33571 -0.55786 54 Ru 0.07638 -0.12648 0.05373 55 Ru -0.00026 -0.00169 1.72980 56 Ru 0.00151 0.10968 -2.36515 57 Ru 0.00039 0.06744 0.18340 58 Ru 0.02258 0.01295 -0.30176 59 Ru -0.07305 -0.14881 0.03875 60 Ru 0.01109 0.05314 0.19729 61 Ru 0.04409 0.56787 -0.61923 62 Ru 0.00247 -0.01256 1.68773 63 Ru -0.00207 -0.06149 -2.33776 64 Ru 0.00520 -0.08566 0.21699 65 Ru 0.01180 -0.12156 -0.37079 66 Ru 0.03872 -0.10038 0.02396 67 Ru 0.00677 -0.29173 -0.00920 68 O 0.04774 -0.04957 0.57074 69 O 0.00063 0.01091 0.48863 70 O -0.09275 -0.02258 0.00425 71 Ni -0.01380 0.12185 -0.17872 72 Ni -0.01605 -0.05637 -0.03918 73 Ni -0.00862 -0.21110 -0.00050 74 O -0.28637 0.04255 -1.28400 75 H -0.26040 0.13737 0.14552 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199089 0.005696 20.165658 ( 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 0.028366 -0.026170 23.330038 ( 0.0000, 0.0000, 0.0000) 9 O 3.194386 -0.003287 22.655569 ( 0.0000, 0.0000, 0.0000) 10 O 1.245296 1.563280 21.418548 ( 0.0000, 0.0000, 0.0000) 11 O 5.150004 1.564473 21.425049 ( 0.0000, 0.0000, 0.0000) 12 O 0.001696 0.022325 25.759121 ( 0.0000, 0.0000, 0.0000) 13 O 4.449674 1.507101 24.617857 ( 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 3.199674 3.117433 20.159985 ( 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 0.020265 3.081036 23.421803 ( 0.0000, 0.0000, 0.0000) 23 O 3.197489 3.089806 22.785175 ( 0.0000, 0.0000, 0.0000) 24 O 1.243051 4.644019 21.424029 ( 0.0000, 0.0000, 0.0000) 25 O 5.158845 4.646845 21.435185 ( 0.0000, 0.0000, 0.0000) 26 O -0.141977 3.126272 25.868990 ( 0.0000, 0.0000, 0.0000) 27 O 4.418246 4.783767 24.636351 ( 0.0000, 0.0000, 0.0000) 28 O 2.019374 4.774407 24.716006 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199381 6.210550 20.163814 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.046426 6.240669 23.325662 ( 0.0000, 0.0000, 0.0000) 38 O 3.194429 6.221532 22.545687 ( 0.0000, 0.0000, 0.0000) 39 O 1.243724 7.776809 21.387428 ( 0.0000, 0.0000, 0.0000) 40 O 5.156568 7.772336 21.402944 ( 0.0000, 0.0000, 0.0000) 41 O 0.005125 6.280239 25.738207 ( 0.0000, 0.0000, 0.0000) 42 O 4.415142 7.805227 24.632278 ( 0.0000, 0.0000, 0.0000) 43 O 2.014828 7.803665 24.663434 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000149 -0.000239 21.412126 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198794 1.563556 21.465413 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219668 -0.018027 24.973434 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029039 1.463114 24.613475 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001812 3.109490 21.451232 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199728 4.630391 21.443391 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227088 3.272319 24.826547 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001354 6.205821 21.443091 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195763 7.799896 21.429956 ( 0.0000, 0.0000, 0.0000) 68 O 3.324712 3.022031 26.494705 ( 0.0000, 0.0000, 0.0000) 69 O 3.234078 0.041764 26.649530 ( 0.0000, 0.0000, 0.0000) 70 O 1.983535 1.544136 24.677390 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016546 7.767583 24.583379 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027486 4.760897 24.601086 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213659 6.295991 24.493232 ( 0.0000, 0.0000, 1.1000) 74 O 0.450092 3.052391 27.176707 ( 0.0000, 0.0000, 0.0000) 75 H -0.316554 3.305684 27.732550 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 14:54:32 -2.08 +inf -528.157478 3 1 +0.0218 iter: 2 14:55:27 -2.79 -2.54 -528.906099 3 1 +0.0135 iter: 3 14:56:22 -3.27 -2.11 -528.059879 3 1 +0.0244 iter: 4 14:57:16 -3.55 -2.66 -527.987571 3 1 +0.0218 iter: 5 14:58:11 -3.57 -2.95 -527.970753 3 1 +0.0302 iter: 6 14:59:06 -3.97 -2.92 -528.055349 3 1 +0.0440 iter: 7 15:00:00 -3.94 -2.59 -527.954128 3 1 +0.0439 iter: 8 15:00:55 -4.12 -3.13 -527.950701 2 1 +0.0516 iter: 9 15:01:49 -4.40 -3.18 -527.947582 2 1 -0.0200 iter: 10 15:02:44 -4.07 -3.21 -527.969874 3 1 -0.0322 iter: 11 15:03:39 -4.26 -2.85 -527.952331 3 1 -0.0402 iter: 12 15:04:33 -4.36 -3.05 -527.939893 3 1 -0.0380 iter: 13 15:05:28 -4.32 -3.46 -527.938610 2 1 -0.0485 iter: 14 15:06:22 -4.64 -3.58 -527.937999 3 1 -0.0691 iter: 15 15:07:17 -5.36 -3.54 -527.940753 2 1 -0.0617 iter: 16 15:08:12 -5.16 -3.34 -527.937504 3 1 -0.0571 iter: 17 15:09:06 -5.04 -3.66 -527.937432 2 1 -0.0808 iter: 18 15:10:01 -5.30 -3.74 -527.937196 2 1 -0.0180 iter: 19 15:10:55 -5.63 -3.69 -527.938053 2 1 +0.0006 iter: 20 15:11:51 -5.85 -3.57 -527.937013 2 1 -0.0004 iter: 21 15:12:46 -5.85 -3.93 -527.936950 2 1 -0.0027 iter: 22 15:13:40 -5.95 -3.96 -527.936857 2 1 -0.0097 iter: 23 15:14:35 -6.16 -4.03 -527.937304 2 1 -0.0129 Converged after 23 iterations. Dipole moment: (-60.155617, -51.169062, -0.118968) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.005000) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000069) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, 0.000122) 3 O ( 0.000000, 0.000000, 0.000119) 4 O ( 0.000000, 0.000000, 0.000193) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, -0.000002) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000070) 9 O ( 0.000000, 0.000000, 0.000148) 10 O ( 0.000000, 0.000000, -0.000033) 11 O ( 0.000000, 0.000000, -0.000016) 12 O ( 0.000000, 0.000000, -0.000684) 13 O ( 0.000000, 0.000000, -0.000163) 14 O ( 0.000000, 0.000000, -0.000004) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000147) 17 O ( 0.000000, 0.000000, 0.000146) 18 O ( 0.000000, 0.000000, 0.000445) 19 O ( 0.000000, 0.000000, -0.000024) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, 0.000006) 22 O ( 0.000000, 0.000000, 0.000086) 23 O ( 0.000000, 0.000000, 0.000193) 24 O ( 0.000000, 0.000000, 0.000037) 25 O ( 0.000000, 0.000000, 0.000059) 26 O ( 0.000000, 0.000000, -0.000033) 27 O ( 0.000000, 0.000000, -0.000364) 28 O ( 0.000000, 0.000000, -0.000353) 29 O ( 0.000000, 0.000000, 0.000017) 30 O ( 0.000000, 0.000000, -0.000006) 31 O ( 0.000000, 0.000000, 0.000111) 32 O ( 0.000000, 0.000000, 0.000111) 33 O ( 0.000000, 0.000000, 0.000193) 34 O ( 0.000000, 0.000000, 0.000017) 35 O ( 0.000000, 0.000000, 0.000015) 36 O ( 0.000000, 0.000000, 0.000018) 37 O ( 0.000000, 0.000000, 0.000106) 38 O ( 0.000000, 0.000000, -0.000833) 39 O ( 0.000000, 0.000000, 0.000047) 40 O ( 0.000000, 0.000000, 0.000017) 41 O ( 0.000000, 0.000000, -0.000558) 42 O ( 0.000000, 0.000000, -0.000396) 43 O ( 0.000000, 0.000000, -0.000434) 44 O ( 0.000000, 0.000000, 0.000229) 45 O ( 0.000000, 0.000000, -0.000056) 46 O ( 0.000000, 0.000000, 0.000452) 47 Ru ( 0.000000, 0.000000, 0.000953) 48 Ru ( 0.000000, 0.000000, -0.001292) 49 Ru ( 0.000000, 0.000000, 0.000440) 50 Ru ( 0.000000, 0.000000, -0.000539) 51 Ru ( 0.000000, 0.000000, 0.000645) 52 Ru ( 0.000000, 0.000000, 0.002370) 53 Ru ( 0.000000, 0.000000, -0.000194) 54 Ru ( 0.000000, 0.000000, -0.003922) 55 Ru ( 0.000000, 0.000000, 0.001928) 56 Ru ( 0.000000, 0.000000, 0.000400) 57 Ru ( 0.000000, 0.000000, 0.000561) 58 Ru ( 0.000000, 0.000000, -0.000202) 59 Ru ( 0.000000, 0.000000, -0.000543) 60 Ru ( 0.000000, 0.000000, 0.004609) 61 Ru ( 0.000000, 0.000000, 0.000013) 62 Ru ( 0.000000, 0.000000, 0.001431) 63 Ru ( 0.000000, 0.000000, 0.002449) 64 Ru ( 0.000000, 0.000000, 0.000278) 65 Ru ( 0.000000, 0.000000, -0.000616) 66 Ru ( 0.000000, 0.000000, -0.000832) 67 Ru ( 0.000000, 0.000000, 0.001803) 68 O ( 0.000000, 0.000000, 0.000160) 69 O ( 0.000000, 0.000000, 0.000224) 70 O ( 0.000000, 0.000000, -0.000183) 71 Ni ( 0.000000, 0.000000, 0.000224) 72 Ni ( 0.000000, 0.000000, 0.003025) 73 Ni ( 0.000000, 0.000000, -0.016727) 74 O ( 0.000000, 0.000000, -0.000040) 75 H ( 0.000000, 0.000000, -0.000004) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.310126 Potential: -552.438904 External: +0.000000 XC: -395.756131 Entropy (-ST): -0.422455 Local: +25.158833 -------------------------- Free energy: -528.148531 Extrapolated: -527.937304 Dipole-layer corrected work functions: 5.704418, 6.065357 eV Spin contamination: 0.029147 electrons Fermi level: -5.88489 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98385 0.29287 -5.98386 0.29287 0 344 -5.95179 0.26405 -5.95066 0.26281 0 345 -5.84196 0.09921 -5.84213 0.09945 0 346 -5.82194 0.07372 -5.82375 0.07581 1 343 -5.95950 0.27214 -5.95869 0.27132 1 344 -5.93667 0.24601 -5.94060 0.25097 1 345 -5.88165 0.16127 -5.88134 0.16075 1 346 -5.86091 0.12745 -5.86189 0.12899 Gap: 0.055 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00213 0.03682 -0.36496 1 O -0.00363 0.02213 0.53708 2 O -0.46130 -0.00105 -0.69675 3 O 0.45651 -0.00379 -0.69336 4 O 0.00074 0.00115 0.01565 5 O 0.00198 0.10496 0.27707 6 O 0.02695 0.00498 -0.05682 7 O -0.03342 0.00607 -0.05913 8 O 0.01078 0.01844 -0.03634 9 O -0.00552 -0.01257 -0.00197 10 O -0.00051 -0.00137 0.00700 11 O 0.00720 -0.02338 0.01051 12 O 0.01915 -0.02558 0.01306 13 O -0.00038 0.01654 0.02399 14 O -0.00657 -0.01532 -0.38198 15 O -0.00203 -0.03699 0.48765 16 O -0.46111 0.00229 -0.69753 17 O 0.46295 0.00358 -0.69807 18 O -0.00191 0.00704 0.00197 19 O -0.01011 -0.05129 0.41611 20 O -0.00711 -0.00868 -0.07088 21 O 0.00775 -0.01723 -0.07110 22 O 0.00992 -0.00699 -0.00911 23 O -0.00910 -0.02320 -0.00949 24 O 0.00853 -0.00279 0.00403 25 O -0.00489 0.00617 0.00384 26 O -0.07873 0.00299 -0.15268 27 O -0.01263 0.00850 -0.01052 28 O -0.01933 -0.03501 0.01417 29 O -0.00612 -0.01751 -0.34867 30 O -0.00137 0.01948 0.60987 31 O -0.45422 -0.00278 -0.68865 32 O 0.45429 -0.00257 -0.68840 33 O 0.00250 0.00298 -0.00262 34 O -0.00891 0.00711 0.49793 35 O -0.02427 0.01207 -0.01513 36 O 0.02488 0.01468 -0.01784 37 O 0.00738 -0.01373 0.02064 38 O 0.00637 0.01212 0.04135 39 O 0.01069 0.00272 -0.01366 40 O -0.00244 0.00810 -0.01351 41 O 0.00700 0.03202 -0.01322 42 O -0.03038 -0.01540 0.00663 43 O 0.01213 0.00219 0.00697 44 O 0.00140 0.03104 1.38108 45 O -0.00498 -0.01224 1.41223 46 O 0.00152 -0.01786 1.33401 47 Ru -0.00094 0.01585 1.68971 48 Ru 0.00720 -0.05331 -2.42022 49 Ru 0.00820 0.00589 0.14618 50 Ru 0.01241 0.08295 -0.36068 51 Ru -0.00499 0.00319 -0.00544 52 Ru -0.00416 -0.00834 0.01310 53 Ru -0.00963 0.01062 -0.00883 54 Ru -0.04295 0.07344 -0.00929 55 Ru -0.00023 -0.00313 1.72780 56 Ru 0.00027 0.11275 -2.39489 57 Ru 0.00100 0.07516 0.16334 58 Ru 0.02425 0.01396 -0.30807 59 Ru 0.01725 0.00644 0.01237 60 Ru -0.00055 -0.01498 -0.00665 61 Ru -0.00256 -0.00773 -0.01734 62 Ru 0.00238 -0.01179 1.68489 63 Ru -0.00164 -0.06130 -2.36651 64 Ru 0.00521 -0.08820 0.21707 65 Ru 0.00841 -0.11862 -0.37551 66 Ru -0.00309 -0.00920 0.00340 67 Ru -0.00348 0.02348 0.02453 68 O -0.00647 -0.01038 0.02558 69 O -0.00628 -0.01075 0.02191 70 O 0.01812 0.03516 0.02012 71 Ni 0.01351 -0.03611 0.00570 72 Ni -0.00900 -0.00645 -0.02791 73 Ni 0.00651 0.01786 -0.00220 74 O 0.09127 0.01724 0.24486 75 H -0.02346 0.05937 0.04230 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199100 0.005713 20.166208 ( 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 0.028654 -0.025793 23.328823 ( 0.0000, 0.0000, 0.0000) 9 O 3.194246 -0.003626 22.655527 ( 0.0000, 0.0000, 0.0000) 10 O 1.245391 1.563130 21.418826 ( 0.0000, 0.0000, 0.0000) 11 O 5.150057 1.563693 21.425420 ( 0.0000, 0.0000, 0.0000) 12 O 0.002229 0.021400 25.759608 ( 0.0000, 0.0000, 0.0000) 13 O 4.449806 1.507655 24.618171 ( 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 3.199599 3.117519 20.160150 ( 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 0.020441 3.081143 23.421501 ( 0.0000, 0.0000, 0.0000) 23 O 3.197227 3.089249 22.785111 ( 0.0000, 0.0000, 0.0000) 24 O 1.243170 4.643862 21.424180 ( 0.0000, 0.0000, 0.0000) 25 O 5.158788 4.646946 21.435336 ( 0.0000, 0.0000, 0.0000) 26 O -0.143819 3.126402 25.866117 ( 0.0000, 0.0000, 0.0000) 27 O 4.418466 4.784821 24.635717 ( 0.0000, 0.0000, 0.0000) 28 O 2.018694 4.774125 24.716204 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199449 6.210620 20.163593 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.046610 6.240030 23.326398 ( 0.0000, 0.0000, 0.0000) 38 O 3.194509 6.221636 22.547017 ( 0.0000, 0.0000, 0.0000) 39 O 1.244069 7.776842 21.387008 ( 0.0000, 0.0000, 0.0000) 40 O 5.156558 7.772484 21.402490 ( 0.0000, 0.0000, 0.0000) 41 O 0.005312 6.280998 25.737692 ( 0.0000, 0.0000, 0.0000) 42 O 4.414721 7.804444 24.632150 ( 0.0000, 0.0000, 0.0000) 43 O 2.014993 7.803134 24.663207 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000400 0.000071 21.411876 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198709 1.563459 21.465755 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219177 -0.017292 24.973651 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028188 1.464126 24.613321 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002280 3.109810 21.451440 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199701 4.630239 21.442990 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226910 3.271706 24.826638 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001238 6.205818 21.443383 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195773 7.800584 21.430735 ( 0.0000, 0.0000, 0.0000) 68 O 3.324579 3.021778 26.494902 ( 0.0000, 0.0000, 0.0000) 69 O 3.233955 0.041468 26.649748 ( 0.0000, 0.0000, 0.0000) 70 O 1.984146 1.545026 24.677742 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016956 7.766719 24.583952 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027421 4.761146 24.600575 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213772 6.296764 24.493335 ( 0.0000, 0.0000, 1.1000) 74 O 0.451464 3.052825 27.181270 ( 0.0000, 0.0000, 0.0000) 75 H -0.317209 3.307212 27.733399 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:17:11 -2.37 +inf -543.936883 4 1 -0.0311 iter: 2 15:18:05 -1.25 -1.55 -659.511288 36 1 -0.0008 iter: 3 15:19:00 -1.64 -1.16 -528.641472 30 1 -0.0049 iter: 4 15:19:55 -2.24 -2.27 -528.067493 4 1 -0.0159 iter: 5 15:20:49 -2.82 -2.59 -527.993297 3 1 -0.0211 iter: 6 15:21:44 -3.65 -2.85 -527.976052 3 1 -0.0298 iter: 7 15:22:39 -3.65 -2.92 -527.979991 3 1 -0.0379 iter: 8 15:23:33 -4.18 -2.85 -527.941588 2 1 -0.0441 iter: 9 15:24:28 -4.38 -3.27 -527.937809 2 1 -0.0366 iter: 10 15:25:23 -4.80 -3.38 -527.936698 2 1 -0.0471 iter: 11 15:26:17 -5.30 -3.46 -527.937176 2 1 -0.0077 iter: 12 15:27:12 -5.40 -3.47 -527.939443 3 1 -0.0021 iter: 13 15:28:07 -5.41 -3.28 -527.935958 2 1 -0.0046 iter: 14 15:29:02 -5.55 -3.59 -527.935644 2 1 +0.0015 iter: 15 15:29:56 -5.90 -3.67 -527.935098 2 1 +0.0049 iter: 16 15:30:51 -5.89 -3.72 -527.934767 2 1 +0.0068 iter: 17 15:31:45 -6.18 -3.81 -527.934508 2 1 +0.0065 iter: 18 15:32:40 -6.20 -3.88 -527.934334 2 1 +0.0073 iter: 19 15:33:35 -6.20 -3.98 -527.934158 2 1 +0.0077 iter: 20 15:34:29 -6.61 -4.09 -527.934190 2 1 +0.0065 Converged after 20 iterations. Dipole moment: (-60.099975, -51.145012, -0.124845) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.006690) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000036) 1 O ( 0.000000, 0.000000, -0.000010) 2 O ( 0.000000, 0.000000, 0.000036) 3 O ( 0.000000, 0.000000, 0.000034) 4 O ( 0.000000, 0.000000, 0.000046) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000009) 7 O ( 0.000000, 0.000000, -0.000007) 8 O ( 0.000000, 0.000000, -0.000033) 9 O ( 0.000000, 0.000000, 0.000162) 10 O ( 0.000000, 0.000000, -0.000016) 11 O ( 0.000000, 0.000000, -0.000002) 12 O ( 0.000000, 0.000000, -0.000645) 13 O ( 0.000000, 0.000000, 0.000023) 14 O ( 0.000000, 0.000000, 0.000028) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000042) 17 O ( 0.000000, 0.000000, 0.000043) 18 O ( 0.000000, 0.000000, 0.000115) 19 O ( 0.000000, 0.000000, -0.000042) 20 O ( 0.000000, 0.000000, -0.000008) 21 O ( 0.000000, 0.000000, -0.000010) 22 O ( 0.000000, 0.000000, 0.000085) 23 O ( 0.000000, 0.000000, 0.000115) 24 O ( 0.000000, 0.000000, 0.000012) 25 O ( 0.000000, 0.000000, 0.000008) 26 O ( 0.000000, 0.000000, -0.000017) 27 O ( 0.000000, 0.000000, 0.000045) 28 O ( 0.000000, 0.000000, 0.000060) 29 O ( 0.000000, 0.000000, 0.000019) 30 O ( 0.000000, 0.000000, -0.000006) 31 O ( 0.000000, 0.000000, 0.000030) 32 O ( 0.000000, 0.000000, 0.000031) 33 O ( 0.000000, 0.000000, 0.000027) 34 O ( 0.000000, 0.000000, -0.000010) 35 O ( 0.000000, 0.000000, -0.000008) 36 O ( 0.000000, 0.000000, -0.000005) 37 O ( 0.000000, 0.000000, 0.000267) 38 O ( 0.000000, 0.000000, -0.000154) 39 O ( 0.000000, 0.000000, 0.000009) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000079) 42 O ( 0.000000, 0.000000, 0.000065) 43 O ( 0.000000, 0.000000, 0.000081) 44 O ( 0.000000, 0.000000, 0.000041) 45 O ( 0.000000, 0.000000, -0.000077) 46 O ( 0.000000, 0.000000, 0.000106) 47 Ru ( 0.000000, 0.000000, 0.000330) 48 Ru ( 0.000000, 0.000000, -0.000644) 49 Ru ( 0.000000, 0.000000, 0.000011) 50 Ru ( 0.000000, 0.000000, -0.000081) 51 Ru ( 0.000000, 0.000000, 0.000025) 52 Ru ( 0.000000, 0.000000, 0.000984) 53 Ru ( 0.000000, 0.000000, 0.000250) 54 Ru ( 0.000000, 0.000000, -0.002531) 55 Ru ( 0.000000, 0.000000, 0.000667) 56 Ru ( 0.000000, 0.000000, -0.000112) 57 Ru ( 0.000000, 0.000000, -0.000120) 58 Ru ( 0.000000, 0.000000, -0.000128) 59 Ru ( 0.000000, 0.000000, -0.000335) 60 Ru ( 0.000000, 0.000000, 0.001825) 61 Ru ( 0.000000, 0.000000, 0.000321) 62 Ru ( 0.000000, 0.000000, 0.000544) 63 Ru ( 0.000000, 0.000000, 0.000761) 64 Ru ( 0.000000, 0.000000, -0.000145) 65 Ru ( 0.000000, 0.000000, -0.000157) 66 Ru ( 0.000000, 0.000000, -0.000393) 67 Ru ( 0.000000, 0.000000, 0.000775) 68 O ( 0.000000, 0.000000, -0.000045) 69 O ( 0.000000, 0.000000, 0.000007) 70 O ( 0.000000, 0.000000, -0.000009) 71 Ni ( 0.000000, 0.000000, 0.001455) 72 Ni ( 0.000000, 0.000000, 0.004715) 73 Ni ( 0.000000, 0.000000, -0.001504) 74 O ( 0.000000, 0.000000, -0.000044) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.374088 Potential: -552.571649 External: +0.000000 XC: -395.642719 Entropy (-ST): -0.422931 Local: +25.117555 -------------------------- Free energy: -528.145656 Extrapolated: -527.934190 Dipole-layer corrected work functions: 5.699676, 6.078446 eV Spin contamination: 0.009661 electrons Fermi level: -5.88906 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98705 0.29217 -5.98676 0.29196 0 344 -5.95755 0.26578 -5.95744 0.26566 0 345 -5.84623 0.09935 -5.84610 0.09916 0 346 -5.82705 0.07480 -5.82736 0.07515 1 343 -5.96523 0.27368 -5.96514 0.27359 1 344 -5.94041 0.24545 -5.93896 0.24356 1 345 -5.88707 0.16335 -5.88677 0.16285 1 346 -5.86553 0.12816 -5.86510 0.12748 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00243 0.03693 -0.35950 1 O -0.00366 0.02216 0.53273 2 O -0.46405 -0.00108 -0.68689 3 O 0.45919 -0.00358 -0.68349 4 O 0.00105 0.01217 0.00172 5 O 0.00192 0.10611 0.27137 6 O 0.02121 0.00394 -0.05221 7 O -0.02791 0.00575 -0.05467 8 O 0.01030 0.01765 0.03630 9 O -0.00287 0.01027 0.03070 10 O -0.00834 0.01396 0.00166 11 O 0.01247 0.01429 0.00670 12 O 0.01856 0.01884 -0.04036 13 O -0.02226 -0.00737 0.00530 14 O -0.00659 -0.01490 -0.37707 15 O -0.00216 -0.03734 0.48424 16 O -0.46386 0.00210 -0.68767 17 O 0.46568 0.00345 -0.68824 18 O 0.00140 0.00156 -0.00000 19 O -0.01001 -0.05218 0.41500 20 O -0.01269 -0.00903 -0.07002 21 O 0.01308 -0.01785 -0.07020 22 O 0.00461 -0.00090 -0.02092 23 O -0.00102 -0.01497 0.00304 24 O 0.00912 0.01598 0.00255 25 O -0.00175 0.00846 0.00428 26 O 0.14887 -0.02650 0.36628 27 O -0.06839 -0.03448 -0.00520 28 O 0.03359 -0.03440 0.01779 29 O -0.00634 -0.01721 -0.34384 30 O -0.00139 0.01972 0.60683 31 O -0.45683 -0.00277 -0.67853 32 O 0.45694 -0.00254 -0.67828 33 O 0.00169 0.01442 0.02950 34 O -0.00897 0.00491 0.49895 35 O -0.02957 0.01263 -0.01382 36 O 0.03044 0.01516 -0.01672 37 O 0.01152 0.00079 -0.02083 38 O 0.00535 0.01168 0.01294 39 O -0.00982 0.00684 -0.00461 40 O 0.00168 0.00949 -0.00329 41 O 0.00618 -0.00209 0.03362 42 O -0.02310 0.04982 0.00553 43 O 0.01008 0.04962 0.00752 44 O 0.00142 0.03129 1.39525 45 O -0.00509 -0.01287 1.42651 46 O 0.00160 -0.01732 1.34779 47 Ru -0.00075 0.01599 1.69571 48 Ru 0.00720 -0.05141 -2.39100 49 Ru 0.00852 0.00475 0.16186 50 Ru 0.01268 0.08330 -0.35658 51 Ru 0.01892 -0.03299 -0.02354 52 Ru 0.00322 -0.00024 0.01199 53 Ru 0.01438 -0.04590 -0.05064 54 Ru 0.01767 -0.06571 0.03515 55 Ru -0.00020 -0.00311 1.73422 56 Ru 0.00032 0.11124 -2.36490 57 Ru 0.00109 0.07338 0.17009 58 Ru 0.02393 0.01303 -0.30316 59 Ru -0.01421 -0.02931 0.00968 60 Ru 0.00497 0.02219 0.04486 61 Ru 0.00745 0.10124 -0.05274 62 Ru 0.00238 -0.01183 1.69138 63 Ru -0.00180 -0.06160 -2.33672 64 Ru 0.00511 -0.08543 0.21365 65 Ru 0.00879 -0.11813 -0.37288 66 Ru 0.00885 -0.01232 0.02050 67 Ru 0.00299 -0.05921 0.01663 68 O 0.00754 -0.00231 0.04644 69 O -0.00484 -0.01163 0.04456 70 O -0.01274 0.01351 0.00710 71 Ni 0.00602 0.02839 -0.03042 72 Ni -0.00288 -0.00097 -0.00053 73 Ni -0.00649 -0.03271 0.02883 74 O -0.12152 0.02979 -0.32060 75 H -0.04907 0.07230 0.03195 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199107 0.005794 20.166094 ( 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 0.028679 -0.025710 23.329307 ( 0.0000, 0.0000, 0.0000) 9 O 3.194244 -0.003499 22.655743 ( 0.0000, 0.0000, 0.0000) 10 O 1.245296 1.563267 21.418769 ( 0.0000, 0.0000, 0.0000) 11 O 5.150165 1.563959 21.425383 ( 0.0000, 0.0000, 0.0000) 12 O 0.002251 0.021700 25.759256 ( 0.0000, 0.0000, 0.0000) 13 O 4.449637 1.507498 24.618274 ( 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 3.199622 3.117539 20.160089 ( 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 0.020461 3.081049 23.421471 ( 0.0000, 0.0000, 0.0000) 23 O 3.197258 3.089229 22.785107 ( 0.0000, 0.0000, 0.0000) 24 O 1.243241 4.644017 21.424159 ( 0.0000, 0.0000, 0.0000) 25 O 5.158764 4.646999 21.435323 ( 0.0000, 0.0000, 0.0000) 26 O -0.142749 3.126181 25.868408 ( 0.0000, 0.0000, 0.0000) 27 O 4.417870 4.784175 24.635885 ( 0.0000, 0.0000, 0.0000) 28 O 2.019035 4.773770 24.716329 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199450 6.210728 20.163852 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.046654 6.240203 23.326124 ( 0.0000, 0.0000, 0.0000) 38 O 3.194560 6.221758 22.546847 ( 0.0000, 0.0000, 0.0000) 39 O 1.243944 7.776905 21.387053 ( 0.0000, 0.0000, 0.0000) 40 O 5.156542 7.772549 21.402557 ( 0.0000, 0.0000, 0.0000) 41 O 0.005321 6.280903 25.737998 ( 0.0000, 0.0000, 0.0000) 42 O 4.414552 7.805009 24.632304 ( 0.0000, 0.0000, 0.0000) 43 O 2.015063 7.803707 24.663417 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000249 -0.000183 21.411813 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198726 1.563427 21.465788 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219356 -0.017662 24.973438 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028276 1.463952 24.613473 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002164 3.109603 21.451512 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199731 4.630301 21.443295 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227018 3.272290 24.826394 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001303 6.205685 21.443402 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195761 7.800214 21.430694 ( 0.0000, 0.0000, 0.0000) 68 O 3.324621 3.021779 26.495121 ( 0.0000, 0.0000, 0.0000) 69 O 3.233923 0.041451 26.649935 ( 0.0000, 0.0000, 0.0000) 70 O 1.983895 1.544985 24.677788 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016930 7.766936 24.583603 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027351 4.760982 24.600550 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213734 6.296432 24.493471 ( 0.0000, 0.0000, 1.1000) 74 O 0.450676 3.052980 27.179349 ( 0.0000, 0.0000, 0.0000) 75 H -0.317287 3.307419 27.733482 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:37:05 -3.48 +inf -529.247634 3 1 +0.0044 iter: 2 15:38:00 -2.28 -2.06 -547.282104 3 1 +0.0070 iter: 3 15:38:54 -2.42 -1.46 -528.304716 4 1 +0.0034 iter: 4 15:39:49 -3.59 -2.38 -527.984706 2 1 +0.0032 iter: 5 15:40:44 -4.26 -2.84 -527.964649 3 1 +0.0031 iter: 6 15:41:38 -4.21 -3.02 -527.943453 3 1 +0.0027 iter: 7 15:42:33 -4.27 -3.32 -527.942129 2 1 +0.0028 iter: 8 15:43:28 -4.87 -3.30 -527.942233 3 1 +0.0019 iter: 9 15:44:22 -5.13 -3.26 -527.936995 2 1 +0.0026 iter: 10 15:45:17 -5.42 -3.69 -527.936747 2 1 +0.0017 iter: 11 15:46:12 -5.71 -3.76 -527.936647 2 1 +0.0056 iter: 12 15:47:06 -5.95 -3.83 -527.938125 2 1 +0.0069 iter: 13 15:48:01 -5.79 -3.51 -527.936507 2 1 +0.0070 iter: 14 15:48:56 -5.81 -3.98 -527.936406 2 1 +0.0083 iter: 15 15:49:50 -6.09 -4.06 -527.936301 2 1 +0.0064 Converged after 15 iterations. Dipole moment: (-60.170738, -51.154456, -0.122994) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.005376) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000031) 1 O ( 0.000000, 0.000000, -0.000013) 2 O ( 0.000000, 0.000000, 0.000019) 3 O ( 0.000000, 0.000000, 0.000018) 4 O ( 0.000000, 0.000000, 0.000020) 5 O ( 0.000000, 0.000000, 0.000004) 6 O ( 0.000000, 0.000000, -0.000008) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, -0.000050) 9 O ( 0.000000, 0.000000, 0.000092) 10 O ( 0.000000, 0.000000, -0.000018) 11 O ( 0.000000, 0.000000, -0.000007) 12 O ( 0.000000, 0.000000, -0.000800) 13 O ( 0.000000, 0.000000, 0.000005) 14 O ( 0.000000, 0.000000, 0.000033) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000024) 17 O ( 0.000000, 0.000000, 0.000024) 18 O ( 0.000000, 0.000000, 0.000054) 19 O ( 0.000000, 0.000000, -0.000046) 20 O ( 0.000000, 0.000000, -0.000010) 21 O ( 0.000000, 0.000000, -0.000010) 22 O ( 0.000000, 0.000000, 0.000121) 23 O ( 0.000000, 0.000000, 0.000084) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000037) 27 O ( 0.000000, 0.000000, 0.000095) 28 O ( 0.000000, 0.000000, 0.000099) 29 O ( 0.000000, 0.000000, 0.000023) 30 O ( 0.000000, 0.000000, -0.000015) 31 O ( 0.000000, 0.000000, 0.000012) 32 O ( 0.000000, 0.000000, 0.000012) 33 O ( 0.000000, 0.000000, 0.000018) 34 O ( 0.000000, 0.000000, -0.000004) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000005) 37 O ( 0.000000, 0.000000, 0.000282) 38 O ( 0.000000, 0.000000, -0.000032) 39 O ( 0.000000, 0.000000, 0.000007) 40 O ( 0.000000, 0.000000, -0.000004) 41 O ( 0.000000, 0.000000, 0.000325) 42 O ( 0.000000, 0.000000, 0.000135) 43 O ( 0.000000, 0.000000, 0.000129) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000121) 46 O ( 0.000000, 0.000000, 0.000042) 47 Ru ( 0.000000, 0.000000, 0.000139) 48 Ru ( 0.000000, 0.000000, -0.000636) 49 Ru ( 0.000000, 0.000000, -0.000050) 50 Ru ( 0.000000, 0.000000, -0.000030) 51 Ru ( 0.000000, 0.000000, 0.000119) 52 Ru ( 0.000000, 0.000000, 0.000793) 53 Ru ( 0.000000, 0.000000, 0.000301) 54 Ru ( 0.000000, 0.000000, -0.003204) 55 Ru ( 0.000000, 0.000000, 0.000464) 56 Ru ( 0.000000, 0.000000, -0.000224) 57 Ru ( 0.000000, 0.000000, -0.000107) 58 Ru ( 0.000000, 0.000000, -0.000029) 59 Ru ( 0.000000, 0.000000, -0.000487) 60 Ru ( 0.000000, 0.000000, 0.001152) 61 Ru ( 0.000000, 0.000000, 0.000337) 62 Ru ( 0.000000, 0.000000, 0.000224) 63 Ru ( 0.000000, 0.000000, 0.000506) 64 Ru ( 0.000000, 0.000000, -0.000103) 65 Ru ( 0.000000, 0.000000, -0.000131) 66 Ru ( 0.000000, 0.000000, -0.000312) 67 Ru ( 0.000000, 0.000000, 0.000259) 68 O ( 0.000000, 0.000000, -0.000079) 69 O ( 0.000000, 0.000000, -0.000036) 70 O ( 0.000000, 0.000000, -0.000023) 71 Ni ( 0.000000, 0.000000, 0.001927) 72 Ni ( 0.000000, 0.000000, 0.003838) 73 Ni ( 0.000000, 0.000000, 0.000455) 74 O ( 0.000000, 0.000000, -0.000035) 75 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.898154 Potential: -553.031065 External: +0.000000 XC: -395.740526 Entropy (-ST): -0.422560 Local: +25.148417 -------------------------- Free energy: -528.147581 Extrapolated: -527.936301 Dipole-layer corrected work functions: 5.700351, 6.073504 eV Spin contamination: 0.008908 electrons Fermi level: -5.88693 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98426 0.29169 -5.98398 0.29149 0 344 -5.95664 0.26708 -5.95669 0.26714 0 345 -5.84368 0.09877 -5.84360 0.09866 0 346 -5.82506 0.07496 -5.82519 0.07512 1 343 -5.96426 0.27481 -5.96432 0.27487 1 344 -5.93690 0.24365 -5.93515 0.24133 1 345 -5.88588 0.16492 -5.88568 0.16459 1 346 -5.86320 0.12784 -5.86273 0.12711 Gap: 0.049 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00286 0.03679 -0.35593 1 O -0.00360 0.02196 0.53715 2 O -0.45834 -0.00105 -0.69478 3 O 0.45354 -0.00366 -0.69130 4 O 0.00162 0.01505 -0.00785 5 O 0.00204 0.10400 0.27856 6 O 0.02710 0.00394 -0.04837 7 O -0.03363 0.00558 -0.05082 8 O 0.00931 0.01421 0.04410 9 O -0.00345 0.01724 0.03407 10 O -0.00342 0.01400 0.00123 11 O 0.00673 0.02607 0.00607 12 O 0.01436 0.02027 -0.04509 13 O -0.01543 -0.00791 -0.00994 14 O -0.00598 -0.01585 -0.37292 15 O -0.00209 -0.03731 0.49073 16 O -0.45811 0.00206 -0.69549 17 O 0.45987 0.00338 -0.69607 18 O 0.00064 0.00124 -0.00692 19 O -0.00963 -0.05226 0.42096 20 O -0.00734 -0.00929 -0.06474 21 O 0.00772 -0.01790 -0.06486 22 O 0.00213 0.00336 -0.01693 23 O -0.00096 -0.00944 0.00043 24 O 0.01078 0.02140 -0.00065 25 O -0.00370 0.00786 0.00144 26 O 0.18911 -0.01501 0.45252 27 O -0.07234 -0.03370 -0.00877 28 O 0.04220 -0.01808 0.00423 29 O -0.00633 -0.01651 -0.34085 30 O -0.00134 0.02011 0.61433 31 O -0.45099 -0.00269 -0.68673 32 O 0.45115 -0.00242 -0.68642 33 O 0.00205 0.01723 0.02680 34 O -0.00942 0.00474 0.50918 35 O -0.02335 0.01296 -0.00932 36 O 0.02428 0.01540 -0.01234 37 O 0.00961 0.00508 -0.00301 38 O 0.00573 0.01015 0.00029 39 O -0.01311 0.01135 -0.00551 40 O 0.00046 0.01189 -0.00494 41 O 0.00307 -0.01110 0.02630 42 O -0.01676 0.04138 0.01310 43 O 0.00718 0.03483 0.01148 44 O 0.00141 0.03053 1.40122 45 O -0.00497 -0.01267 1.43153 46 O 0.00159 -0.01702 1.35507 47 Ru -0.00080 0.01574 1.67956 48 Ru 0.00722 -0.05052 -2.38638 49 Ru 0.00848 0.00573 0.17540 50 Ru 0.01219 0.08546 -0.34159 51 Ru 0.01118 -0.01843 -0.02631 52 Ru 0.00180 -0.00437 0.00697 53 Ru 0.00525 -0.03267 -0.02466 54 Ru 0.00993 -0.05857 0.01511 55 Ru -0.00034 -0.00298 1.71929 56 Ru 0.00031 0.10994 -2.36017 57 Ru 0.00127 0.07494 0.18363 58 Ru 0.02385 0.01024 -0.28814 59 Ru -0.00538 -0.01673 -0.00277 60 Ru 0.00288 0.01679 0.02165 61 Ru 0.00430 0.07222 -0.01084 62 Ru 0.00238 -0.01172 1.67528 63 Ru -0.00178 -0.06118 -2.33304 64 Ru 0.00511 -0.08670 0.23089 65 Ru 0.00846 -0.11764 -0.35884 66 Ru 0.00565 -0.00859 0.01027 67 Ru 0.00370 -0.03301 0.01601 68 O 0.00380 -0.00986 0.03002 69 O -0.00614 -0.00729 0.04237 70 O -0.03220 0.01292 -0.01151 71 Ni 0.00736 0.01523 -0.01529 72 Ni -0.00280 0.00954 -0.00211 73 Ni -0.00726 -0.02049 0.01134 74 O -0.18147 0.03946 -0.39516 75 H -0.03658 0.06594 0.01536 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199152 0.006186 20.165779 ( 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 0.028895 -0.025356 23.330578 ( 0.0000, 0.0000, 0.0000) 9 O 3.194156 -0.003006 22.656626 ( 0.0000, 0.0000, 0.0000) 10 O 1.245196 1.563650 21.418754 ( 0.0000, 0.0000, 0.0000) 11 O 5.150349 1.564772 21.425484 ( 0.0000, 0.0000, 0.0000) 12 O 0.002535 0.022304 25.758070 ( 0.0000, 0.0000, 0.0000) 13 O 4.449286 1.507242 24.618095 ( 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 3.199641 3.117591 20.159835 ( 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 0.020509 3.081061 23.421176 ( 0.0000, 0.0000, 0.0000) 23 O 3.197245 3.089041 22.785078 ( 0.0000, 0.0000, 0.0000) 24 O 1.243545 4.644613 21.424103 ( 0.0000, 0.0000, 0.0000) 25 O 5.158643 4.647199 21.435316 ( 0.0000, 0.0000, 0.0000) 26 O -0.138006 3.125803 25.879485 ( 0.0000, 0.0000, 0.0000) 27 O 4.415906 4.782945 24.635819 ( 0.0000, 0.0000, 0.0000) 28 O 2.020170 4.773198 24.716412 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199500 6.211200 20.164560 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.046869 6.240465 23.326062 ( 0.0000, 0.0000, 0.0000) 38 O 3.194738 6.222076 22.546683 ( 0.0000, 0.0000, 0.0000) 39 O 1.243576 7.777236 21.386946 ( 0.0000, 0.0000, 0.0000) 40 O 5.156513 7.772880 21.402475 ( 0.0000, 0.0000, 0.0000) 41 O 0.005368 6.280591 25.738639 ( 0.0000, 0.0000, 0.0000) 42 O 4.414082 7.806193 24.632798 ( 0.0000, 0.0000, 0.0000) 43 O 2.015260 7.804746 24.663894 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000017 -0.000557 21.411236 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198746 1.563243 21.465932 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219463 -0.018339 24.973247 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028319 1.463007 24.613632 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002118 3.109292 21.451424 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199784 4.630564 21.443656 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227160 3.273671 24.826588 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001417 6.205434 21.443505 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195818 7.799673 21.431012 ( 0.0000, 0.0000, 0.0000) 68 O 3.324663 3.021491 26.495602 ( 0.0000, 0.0000, 0.0000) 69 O 3.233744 0.041320 26.650782 ( 0.0000, 0.0000, 0.0000) 70 O 1.982872 1.545266 24.677467 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017097 7.767159 24.583200 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027206 4.761106 24.600393 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213570 6.295965 24.493636 ( 0.0000, 0.0000, 1.1000) 74 O 0.446042 3.054026 27.170113 ( 0.0000, 0.0000, 0.0000) 75 H -0.317871 3.308899 27.733718 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 15:52:20 -3.11 +inf -528.426683 3 1 +0.0039 iter: 2 15:53:14 -2.67 -2.27 -533.760080 3 1 +0.0012 iter: 3 15:54:09 -3.03 -1.75 -528.309355 4 1 +0.0032 iter: 4 15:55:04 -3.11 -2.35 -527.953192 3 1 +0.0044 iter: 5 15:55:59 -4.01 -3.24 -527.948837 2 1 +0.0054 iter: 6 15:56:53 -4.20 -3.31 -527.943347 3 1 +0.0061 iter: 7 15:57:48 -4.65 -3.29 -527.940566 2 1 +0.0064 iter: 8 15:58:43 -4.78 -3.43 -527.940172 2 1 +0.0075 iter: 9 15:59:38 -4.96 -3.43 -527.938371 2 1 +0.0061 iter: 10 16:00:33 -5.39 -3.76 -527.938312 2 1 +0.0051 iter: 11 16:01:27 -5.36 -3.81 -527.938772 2 1 +0.0058 iter: 12 16:02:22 -5.67 -3.55 -527.938815 2 1 +0.0067 iter: 13 16:03:17 -5.34 -3.62 -527.937907 2 1 +0.0074 iter: 14 16:04:12 -5.21 -3.89 -527.937678 2 1 +0.0075 iter: 15 16:05:07 -5.48 -3.99 -527.937500 2 1 +0.0093 iter: 16 16:06:01 -5.85 -3.89 -527.937721 2 1 +0.0054 iter: 17 16:06:56 -6.13 -3.86 -527.937314 2 1 +0.0075 iter: 18 16:07:51 -5.92 -4.13 -527.937262 2 1 +0.0023 iter: 19 16:08:46 -6.18 -4.21 -527.937238 2 1 +0.0029 Converged after 19 iterations. Dipole moment: (-60.534941, -51.240886, -0.115260) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.002495) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000031) 1 O ( 0.000000, 0.000000, -0.000023) 2 O ( 0.000000, 0.000000, 0.000017) 3 O ( 0.000000, 0.000000, 0.000016) 4 O ( 0.000000, 0.000000, 0.000007) 5 O ( 0.000000, 0.000000, 0.000008) 6 O ( 0.000000, 0.000000, -0.000007) 7 O ( 0.000000, 0.000000, -0.000004) 8 O ( 0.000000, 0.000000, -0.000059) 9 O ( 0.000000, 0.000000, 0.000075) 10 O ( 0.000000, 0.000000, -0.000009) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, -0.000827) 13 O ( 0.000000, 0.000000, -0.000007) 14 O ( 0.000000, 0.000000, 0.000024) 15 O ( 0.000000, 0.000000, -0.000010) 16 O ( 0.000000, 0.000000, 0.000022) 17 O ( 0.000000, 0.000000, 0.000022) 18 O ( 0.000000, 0.000000, 0.000031) 19 O ( 0.000000, 0.000000, -0.000050) 20 O ( 0.000000, 0.000000, -0.000008) 21 O ( 0.000000, 0.000000, -0.000009) 22 O ( 0.000000, 0.000000, 0.000144) 23 O ( 0.000000, 0.000000, 0.000067) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, -0.000030) 27 O ( 0.000000, 0.000000, 0.000077) 28 O ( 0.000000, 0.000000, 0.000080) 29 O ( 0.000000, 0.000000, 0.000020) 30 O ( 0.000000, 0.000000, -0.000025) 31 O ( 0.000000, 0.000000, 0.000011) 32 O ( 0.000000, 0.000000, 0.000011) 33 O ( 0.000000, 0.000000, 0.000008) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000006) 36 O ( 0.000000, 0.000000, -0.000005) 37 O ( 0.000000, 0.000000, 0.000255) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, 0.000008) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000189) 42 O ( 0.000000, 0.000000, 0.000104) 43 O ( 0.000000, 0.000000, 0.000099) 44 O ( 0.000000, 0.000000, -0.000050) 45 O ( 0.000000, 0.000000, -0.000185) 46 O ( 0.000000, 0.000000, -0.000007) 47 Ru ( 0.000000, 0.000000, 0.000135) 48 Ru ( 0.000000, 0.000000, -0.000867) 49 Ru ( 0.000000, 0.000000, -0.000052) 50 Ru ( 0.000000, 0.000000, -0.000083) 51 Ru ( 0.000000, 0.000000, 0.000212) 52 Ru ( 0.000000, 0.000000, 0.000637) 53 Ru ( 0.000000, 0.000000, 0.000202) 54 Ru ( 0.000000, 0.000000, -0.003265) 55 Ru ( 0.000000, 0.000000, 0.000469) 56 Ru ( 0.000000, 0.000000, -0.000456) 57 Ru ( 0.000000, 0.000000, -0.000083) 58 Ru ( 0.000000, 0.000000, -0.000043) 59 Ru ( 0.000000, 0.000000, -0.000243) 60 Ru ( 0.000000, 0.000000, 0.000789) 61 Ru ( 0.000000, 0.000000, 0.000204) 62 Ru ( 0.000000, 0.000000, 0.000199) 63 Ru ( 0.000000, 0.000000, 0.000364) 64 Ru ( 0.000000, 0.000000, -0.000074) 65 Ru ( 0.000000, 0.000000, -0.000113) 66 Ru ( 0.000000, 0.000000, -0.000309) 67 Ru ( 0.000000, 0.000000, 0.000085) 68 O ( 0.000000, 0.000000, -0.000072) 69 O ( 0.000000, 0.000000, -0.000027) 70 O ( 0.000000, 0.000000, -0.000030) 71 Ni ( 0.000000, 0.000000, 0.001727) 72 Ni ( 0.000000, 0.000000, 0.003348) 73 Ni ( 0.000000, 0.000000, 0.000291) 74 O ( 0.000000, 0.000000, -0.000035) 75 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.832634 Potential: -552.795216 External: +0.000000 XC: -395.922927 Entropy (-ST): -0.423433 Local: +25.159987 -------------------------- Free energy: -528.148954 Extrapolated: -527.937238 Dipole-layer corrected work functions: 5.699371, 6.049061 eV Spin contamination: 0.009026 electrons Fermi level: -5.87422 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97114 0.29140 -5.97098 0.29127 0 344 -5.94415 0.26732 -5.94440 0.26759 0 345 -5.83097 0.09877 -5.83097 0.09878 0 346 -5.81308 0.07582 -5.81330 0.07608 1 343 -5.95176 0.27502 -5.95202 0.27526 1 344 -5.92336 0.24256 -5.92209 0.24087 1 345 -5.87328 0.16510 -5.87315 0.16489 1 346 -5.85032 0.12758 -5.85005 0.12715 Gap: 0.049 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00229 0.03632 -0.35924 1 O -0.00368 0.02241 0.53790 2 O -0.45634 -0.00120 -0.69254 3 O 0.45159 -0.00386 -0.68925 4 O 0.00069 -0.00284 0.01027 5 O 0.00237 0.10378 0.27108 6 O 0.02704 0.00448 -0.05059 7 O -0.03343 0.00608 -0.05258 8 O 0.00907 -0.00098 -0.02611 9 O -0.00406 -0.00328 0.00651 10 O 0.00430 -0.00228 0.00019 11 O -0.00014 -0.00793 0.00499 12 O 0.00904 -0.01791 0.02333 13 O 0.00640 0.02818 0.01854 14 O -0.00696 -0.01621 -0.37687 15 O -0.00222 -0.03737 0.49034 16 O -0.45598 0.00224 -0.69338 17 O 0.45790 0.00356 -0.69394 18 O -0.00031 0.00085 0.00727 19 O -0.00930 -0.05172 0.41480 20 O -0.00847 -0.00819 -0.06513 21 O 0.00895 -0.01683 -0.06511 22 O -0.00654 0.00322 0.04280 23 O -0.00290 -0.00509 0.00071 24 O -0.00309 -0.00747 0.00369 25 O 0.00650 -0.00521 0.00643 26 O -0.22212 0.02379 -0.44080 27 O 0.03572 0.02835 -0.00720 28 O -0.02958 0.02961 0.01121 29 O -0.00620 -0.01748 -0.34459 30 O -0.00128 0.02004 0.61435 31 O -0.44896 -0.00270 -0.68430 32 O 0.44906 -0.00248 -0.68399 33 O 0.00217 0.00546 -0.00091 34 O -0.00969 0.00307 0.50387 35 O -0.02452 0.01264 -0.01070 36 O 0.02563 0.01518 -0.01326 37 O 0.00750 -0.01746 -0.01539 38 O 0.00308 -0.00053 0.02745 39 O 0.00246 -0.00354 -0.00060 40 O 0.00436 0.00040 0.00037 41 O 0.00266 0.00370 0.00775 42 O 0.00255 -0.02333 -0.00752 43 O -0.00034 -0.02349 -0.01163 44 O 0.00152 0.03017 1.40060 45 O -0.00504 -0.01250 1.43240 46 O 0.00157 -0.01728 1.35343 47 Ru -0.00077 0.01605 1.68649 48 Ru 0.00713 -0.05021 -2.38121 49 Ru 0.00829 0.00562 0.16624 50 Ru 0.01164 0.08706 -0.35205 51 Ru 0.00261 0.01267 0.00258 52 Ru 0.00125 0.00167 0.01106 53 Ru -0.00774 0.01815 0.02699 54 Ru -0.01686 0.03909 -0.00355 55 Ru -0.00014 -0.00334 1.72501 56 Ru 0.00006 0.10966 -2.35528 57 Ru 0.00109 0.07550 0.17667 58 Ru 0.02382 0.01241 -0.29695 59 Ru 0.00086 0.01050 0.00307 60 Ru 0.00283 0.00976 0.01588 61 Ru 0.00585 -0.01620 -0.01404 62 Ru 0.00232 -0.01169 1.68150 63 Ru -0.00178 -0.06128 -2.32772 64 Ru 0.00498 -0.08555 0.22738 65 Ru 0.00827 -0.11856 -0.36946 66 Ru 0.00142 0.00784 0.00757 67 Ru -0.00119 0.00822 0.01840 68 O 0.00464 -0.00446 0.01404 69 O -0.00618 -0.00761 -0.01214 70 O 0.01277 0.02129 0.01231 71 Ni 0.00251 0.00275 0.00010 72 Ni -0.01226 -0.01947 0.01619 73 Ni -0.00962 0.01109 0.01509 74 O 0.05750 0.01666 0.51897 75 H 0.05058 0.04397 -0.00482 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199148 0.006100 20.165988 ( 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 0.028957 -0.025380 23.330090 ( 0.0000, 0.0000, 0.0000) 9 O 3.194134 -0.003151 22.656541 ( 0.0000, 0.0000, 0.0000) 10 O 1.245229 1.563565 21.418785 ( 0.0000, 0.0000, 0.0000) 11 O 5.150345 1.564486 21.425541 ( 0.0000, 0.0000, 0.0000) 12 O 0.002622 0.022007 25.758459 ( 0.0000, 0.0000, 0.0000) 13 O 4.449361 1.507525 24.618322 ( 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 3.199634 3.117587 20.159976 ( 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 0.020472 3.081094 23.421475 ( 0.0000, 0.0000, 0.0000) 23 O 3.197207 3.088971 22.785114 ( 0.0000, 0.0000, 0.0000) 24 O 1.243473 4.644438 21.424167 ( 0.0000, 0.0000, 0.0000) 25 O 5.158718 4.647140 21.435392 ( 0.0000, 0.0000, 0.0000) 26 O -0.140521 3.125976 25.874376 ( 0.0000, 0.0000, 0.0000) 27 O 4.416501 4.783446 24.635722 ( 0.0000, 0.0000, 0.0000) 28 O 2.019711 4.773439 24.716549 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199512 6.211169 20.164449 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.046915 6.240219 23.325927 ( 0.0000, 0.0000, 0.0000) 38 O 3.194731 6.222025 22.547066 ( 0.0000, 0.0000, 0.0000) 39 O 1.243685 7.777144 21.386929 ( 0.0000, 0.0000, 0.0000) 40 O 5.156557 7.772831 21.402459 ( 0.0000, 0.0000, 0.0000) 41 O 0.005409 6.280743 25.738608 ( 0.0000, 0.0000, 0.0000) 42 O 4.414141 7.805839 24.632604 ( 0.0000, 0.0000, 0.0000) 43 O 2.015241 7.804437 24.663675 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000013 -0.000456 21.411316 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198757 1.563307 21.466041 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219391 -0.018108 24.973369 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028206 1.463350 24.613688 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002113 3.109373 21.451527 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199805 4.630643 21.443802 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227180 3.273463 24.826277 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001419 6.205523 21.443638 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195809 7.799707 21.431167 ( 0.0000, 0.0000, 0.0000) 68 O 3.324708 3.021519 26.495715 ( 0.0000, 0.0000, 0.0000) 69 O 3.233726 0.041241 26.650592 ( 0.0000, 0.0000, 0.0000) 70 O 1.983246 1.545436 24.677701 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017116 7.767176 24.583245 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027148 4.760947 24.600525 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213528 6.296113 24.493837 ( 0.0000, 0.0000, 1.1000) 74 O 0.447352 3.053984 27.175520 ( 0.0000, 0.0000, 0.0000) 75 H -0.317547 3.309150 27.733771 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:11:15 -3.15 +inf -530.619757 3 1 +0.0058 iter: 2 16:12:10 -1.81 -1.87 -569.709951 4 1 +0.0078 iter: 3 16:13:05 -2.29 -1.34 -529.334181 3 1 +0.0044 iter: 4 16:13:59 -2.75 -2.09 -528.074902 4 1 +0.0048 iter: 5 16:14:54 -2.83 -2.60 -528.068989 3 1 +0.0028 iter: 6 16:15:49 -4.07 -2.60 -527.951721 3 1 +0.0045 iter: 7 16:16:44 -4.55 -3.18 -527.946288 2 1 +0.0053 iter: 8 16:17:38 -4.64 -3.32 -527.943195 3 1 +0.0052 iter: 9 16:18:33 -5.23 -3.43 -527.940581 2 1 +0.0061 iter: 10 16:19:28 -5.41 -3.62 -527.939642 2 1 +0.0059 iter: 11 16:20:23 -5.49 -3.72 -527.939218 2 1 +0.0083 iter: 12 16:21:17 -5.86 -3.74 -527.939372 2 1 +0.0114 iter: 13 16:22:12 -6.00 -3.76 -527.939062 2 1 +0.0094 iter: 14 16:23:07 -5.96 -3.76 -527.938876 2 1 +0.0143 iter: 15 16:24:01 -6.01 -3.89 -527.938784 2 1 +0.0103 iter: 16 16:24:56 -6.03 -3.92 -527.938801 2 1 +0.0171 iter: 17 16:25:51 -6.59 -3.98 -527.938647 2 1 +0.0123 iter: 18 16:26:45 -6.38 -4.03 -527.938554 2 1 +0.0218 Converged after 18 iterations. Dipole moment: (-60.391262, -51.207631, -0.119038) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.015751) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000040) 1 O ( 0.000000, 0.000000, -0.000003) 2 O ( 0.000000, 0.000000, 0.000012) 3 O ( 0.000000, 0.000000, 0.000011) 4 O ( 0.000000, 0.000000, -0.000021) 5 O ( 0.000000, 0.000000, 0.000005) 6 O ( 0.000000, 0.000000, -0.000004) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000043) 9 O ( 0.000000, 0.000000, 0.000030) 10 O ( 0.000000, 0.000000, -0.000008) 11 O ( 0.000000, 0.000000, 0.000003) 12 O ( 0.000000, 0.000000, -0.000711) 13 O ( 0.000000, 0.000000, 0.000081) 14 O ( 0.000000, 0.000000, 0.000025) 15 O ( 0.000000, 0.000000, 0.000020) 16 O ( 0.000000, 0.000000, 0.000018) 17 O ( 0.000000, 0.000000, 0.000019) 18 O ( 0.000000, 0.000000, -0.000061) 19 O ( 0.000000, 0.000000, -0.000043) 20 O ( 0.000000, 0.000000, -0.000005) 21 O ( 0.000000, 0.000000, -0.000007) 22 O ( 0.000000, 0.000000, 0.000116) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000004) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, -0.000009) 27 O ( 0.000000, 0.000000, 0.000307) 28 O ( 0.000000, 0.000000, 0.000312) 29 O ( 0.000000, 0.000000, 0.000023) 30 O ( 0.000000, 0.000000, -0.000013) 31 O ( 0.000000, 0.000000, 0.000011) 32 O ( 0.000000, 0.000000, 0.000012) 33 O ( 0.000000, 0.000000, -0.000018) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000008) 36 O ( 0.000000, 0.000000, -0.000005) 37 O ( 0.000000, 0.000000, 0.000342) 38 O ( 0.000000, 0.000000, 0.000188) 39 O ( 0.000000, 0.000000, 0.000005) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000453) 42 O ( 0.000000, 0.000000, 0.000358) 43 O ( 0.000000, 0.000000, 0.000357) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, -0.000122) 46 O ( 0.000000, 0.000000, 0.000060) 47 Ru ( 0.000000, 0.000000, 0.000114) 48 Ru ( 0.000000, 0.000000, -0.000612) 49 Ru ( 0.000000, 0.000000, -0.000058) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, -0.000012) 52 Ru ( 0.000000, 0.000000, -0.000109) 53 Ru ( 0.000000, 0.000000, 0.000744) 54 Ru ( 0.000000, 0.000000, -0.002560) 55 Ru ( 0.000000, 0.000000, 0.000302) 56 Ru ( 0.000000, 0.000000, -0.000183) 57 Ru ( 0.000000, 0.000000, -0.000033) 58 Ru ( 0.000000, 0.000000, -0.000056) 59 Ru ( 0.000000, 0.000000, -0.000118) 60 Ru ( 0.000000, 0.000000, -0.000030) 61 Ru ( 0.000000, 0.000000, 0.000894) 62 Ru ( 0.000000, 0.000000, 0.000256) 63 Ru ( 0.000000, 0.000000, 0.000512) 64 Ru ( 0.000000, 0.000000, -0.000028) 65 Ru ( 0.000000, 0.000000, -0.000056) 66 Ru ( 0.000000, 0.000000, -0.000304) 67 Ru ( 0.000000, 0.000000, -0.000201) 68 O ( 0.000000, 0.000000, -0.000112) 69 O ( 0.000000, 0.000000, -0.000060) 70 O ( 0.000000, 0.000000, 0.000037) 71 Ni ( 0.000000, 0.000000, 0.002761) 72 Ni ( 0.000000, 0.000000, 0.005264) 73 Ni ( 0.000000, 0.000000, 0.007395) 74 O ( 0.000000, 0.000000, -0.000023) 75 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +396.034919 Potential: -553.034726 External: +0.000000 XC: -395.844132 Entropy (-ST): -0.422929 Local: +25.116850 -------------------------- Free energy: -528.150019 Extrapolated: -527.938554 Dipole-layer corrected work functions: 5.701290, 6.062442 eV Spin contamination: 0.007686 electrons Fermi level: -5.88187 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97978 0.29211 -5.97943 0.29186 0 344 -5.95049 0.26593 -5.95039 0.26582 0 345 -5.83904 0.09936 -5.83882 0.09905 0 346 -5.82081 0.07592 -5.82005 0.07503 1 343 -5.95822 0.27386 -5.95807 0.27371 1 344 -5.93485 0.24755 -5.93008 0.24133 1 345 -5.87997 0.16351 -5.87956 0.16282 1 346 -5.85877 0.12885 -5.85732 0.12655 Gap: 0.050 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00245 0.03575 -0.36641 1 O -0.00371 0.02209 0.53474 2 O -0.46261 -0.00118 -0.68933 3 O 0.45787 -0.00383 -0.68593 4 O 0.00102 -0.00115 0.00685 5 O 0.00193 0.10386 0.27011 6 O 0.02683 0.00409 -0.05297 7 O -0.03325 0.00561 -0.05549 8 O 0.00786 -0.00687 -0.00992 9 O -0.00352 -0.00027 0.01285 10 O 0.00180 0.00014 0.00139 11 O 0.00186 -0.00303 0.00600 12 O 0.01325 -0.01029 -0.00077 13 O -0.00533 0.00072 0.00178 14 O -0.00639 -0.01505 -0.38354 15 O -0.00210 -0.03727 0.48758 16 O -0.46239 0.00215 -0.69012 17 O 0.46428 0.00352 -0.69066 18 O 0.00060 0.00215 0.00643 19 O -0.01036 -0.05278 0.41674 20 O -0.00755 -0.00902 -0.06903 21 O 0.00815 -0.01751 -0.06906 22 O -0.00078 0.00358 0.00082 23 O -0.00155 -0.00792 0.00351 24 O 0.00096 -0.00247 0.00363 25 O 0.00236 -0.00287 0.00626 26 O -0.02848 0.01499 -0.08364 27 O -0.00327 0.01313 -0.01801 28 O -0.00826 0.00354 0.00864 29 O -0.00609 -0.01754 -0.35193 30 O -0.00134 0.01984 0.61018 31 O -0.45540 -0.00263 -0.68138 32 O 0.45550 -0.00243 -0.68106 33 O 0.00272 0.00398 0.00738 34 O -0.00921 0.00298 0.50286 35 O -0.02437 0.01329 -0.01335 36 O 0.02530 0.01589 -0.01603 37 O 0.00557 0.00989 -0.01117 38 O 0.00426 -0.00078 0.01226 39 O 0.00026 -0.00408 -0.00321 40 O 0.00428 -0.00041 -0.00259 41 O 0.00493 -0.00429 0.00289 42 O 0.00232 0.00850 -0.01152 43 O -0.00396 0.00588 -0.01352 44 O 0.00132 0.02987 1.40308 45 O -0.00495 -0.01213 1.43407 46 O 0.00149 -0.01717 1.35610 47 Ru -0.00079 0.01594 1.67993 48 Ru 0.00714 -0.05141 -2.39866 49 Ru 0.00847 0.00697 0.16831 50 Ru 0.01194 0.08669 -0.35451 51 Ru 0.00591 -0.00556 -0.01467 52 Ru 0.00196 0.00158 0.00564 53 Ru -0.00148 0.00539 -0.00042 54 Ru 0.01621 -0.01564 0.02435 55 Ru -0.00014 -0.00305 1.71950 56 Ru 0.00011 0.10993 -2.37325 57 Ru 0.00125 0.07434 0.17629 58 Ru 0.02390 0.01182 -0.30108 59 Ru -0.00239 -0.00085 0.00165 60 Ru 0.00370 0.00548 0.00972 61 Ru -0.01433 0.01683 0.00772 62 Ru 0.00232 -0.01200 1.67547 63 Ru -0.00175 -0.06038 -2.34576 64 Ru 0.00508 -0.08517 0.22562 65 Ru 0.00824 -0.11772 -0.37013 66 Ru 0.00322 0.00592 -0.00089 67 Ru 0.00193 -0.00403 0.00581 68 O 0.00322 0.00403 -0.00066 69 O -0.00485 -0.00834 0.00159 70 O 0.00511 0.01240 0.00653 71 Ni 0.00479 0.01778 -0.01395 72 Ni 0.00234 -0.00834 0.01570 73 Ni -0.00910 0.00073 0.01958 74 O 0.02320 0.01927 0.12163 75 H -0.02094 0.06431 0.02550 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199164 0.006081 20.166177 ( 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 0.029118 -0.025461 23.329860 ( 0.0000, 0.0000, 0.0000) 9 O 3.194067 -0.003189 22.656783 ( 0.0000, 0.0000, 0.0000) 10 O 1.245237 1.563565 21.418832 ( 0.0000, 0.0000, 0.0000) 11 O 5.150413 1.564357 21.425675 ( 0.0000, 0.0000, 0.0000) 12 O 0.002906 0.021771 25.758454 ( 0.0000, 0.0000, 0.0000) 13 O 4.449242 1.507536 24.618436 ( 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 3.199642 3.117625 20.160124 ( 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 0.020482 3.081156 23.421411 ( 0.0000, 0.0000, 0.0000) 23 O 3.197161 3.088775 22.785209 ( 0.0000, 0.0000, 0.0000) 24 O 1.243497 4.644383 21.424253 ( 0.0000, 0.0000, 0.0000) 25 O 5.158759 4.647106 21.435520 ( 0.0000, 0.0000, 0.0000) 26 O -0.140995 3.126135 25.873059 ( 0.0000, 0.0000, 0.0000) 27 O 4.416416 4.783674 24.635379 ( 0.0000, 0.0000, 0.0000) 28 O 2.019525 4.773366 24.716768 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199561 6.211253 20.164598 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047029 6.240352 23.325706 ( 0.0000, 0.0000, 0.0000) 38 O 3.194811 6.222028 22.547410 ( 0.0000, 0.0000, 0.0000) 39 O 1.243722 7.777069 21.386844 ( 0.0000, 0.0000, 0.0000) 40 O 5.156627 7.772831 21.402385 ( 0.0000, 0.0000, 0.0000) 41 O 0.005524 6.280747 25.738656 ( 0.0000, 0.0000, 0.0000) 42 O 4.414140 7.806067 24.632367 ( 0.0000, 0.0000, 0.0000) 43 O 2.015184 7.804646 24.663416 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000094 -0.000595 21.411042 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198788 1.563345 21.466185 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219356 -0.017959 24.973385 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028478 1.463066 24.614196 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002078 3.109336 21.451636 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199873 4.630746 21.443996 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226925 3.273757 24.826401 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001476 6.205608 21.443691 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195848 7.799588 21.431314 ( 0.0000, 0.0000, 0.0000) 68 O 3.324766 3.021606 26.495668 ( 0.0000, 0.0000, 0.0000) 69 O 3.233639 0.041062 26.650563 ( 0.0000, 0.0000, 0.0000) 70 O 1.983413 1.545688 24.677915 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017230 7.767482 24.582978 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027195 4.760793 24.600745 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213382 6.296137 24.494296 ( 0.0000, 0.0000, 1.1000) 74 O 0.447864 3.054326 27.177558 ( 0.0000, 0.0000, 0.0000) 75 H -0.318030 3.310392 27.734328 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:29:15 -3.58 +inf -528.841361 3 1 +0.0182 iter: 2 16:30:10 -2.42 -2.14 -542.282478 3 1 +0.0267 iter: 3 16:31:05 -2.55 -1.52 -528.135917 4 1 +0.0230 iter: 4 16:31:59 -3.72 -2.52 -527.966507 3 1 +0.0306 iter: 5 16:32:54 -4.30 -2.97 -527.956815 2 1 +0.0342 iter: 6 16:33:48 -4.35 -3.11 -527.943444 3 1 +0.0443 iter: 7 16:34:43 -4.58 -3.40 -527.941105 2 1 +0.0567 iter: 8 16:35:38 -5.04 -3.53 -527.943362 2 1 +0.0337 iter: 9 16:36:32 -5.18 -3.32 -527.938967 2 1 +0.0173 iter: 10 16:37:27 -5.53 -3.78 -527.938814 2 1 +0.0176 iter: 11 16:38:21 -5.60 -3.88 -527.938637 2 1 +0.0227 iter: 12 16:39:16 -5.85 -3.94 -527.938669 2 1 +0.0240 iter: 13 16:40:11 -6.12 -4.01 -527.938525 2 1 +0.0282 Converged after 13 iterations. Dipole moment: (-60.416273, -51.167448, -0.120668) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.018852) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000043) 1 O ( 0.000000, 0.000000, 0.000043) 2 O ( 0.000000, 0.000000, 0.000012) 3 O ( 0.000000, 0.000000, 0.000012) 4 O ( 0.000000, 0.000000, -0.000048) 5 O ( 0.000000, 0.000000, -0.000004) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000005) 8 O ( 0.000000, 0.000000, -0.000037) 9 O ( 0.000000, 0.000000, -0.000008) 10 O ( 0.000000, 0.000000, -0.000002) 11 O ( 0.000000, 0.000000, 0.000009) 12 O ( 0.000000, 0.000000, -0.000707) 13 O ( 0.000000, 0.000000, 0.000084) 14 O ( 0.000000, 0.000000, 0.000031) 15 O ( 0.000000, 0.000000, 0.000060) 16 O ( 0.000000, 0.000000, 0.000018) 17 O ( 0.000000, 0.000000, 0.000019) 18 O ( 0.000000, 0.000000, -0.000118) 19 O ( 0.000000, 0.000000, -0.000044) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000003) 22 O ( 0.000000, 0.000000, 0.000056) 23 O ( 0.000000, 0.000000, -0.000020) 24 O ( 0.000000, 0.000000, -0.000008) 25 O ( 0.000000, 0.000000, -0.000013) 26 O ( 0.000000, 0.000000, -0.000024) 27 O ( 0.000000, 0.000000, 0.000364) 28 O ( 0.000000, 0.000000, 0.000360) 29 O ( 0.000000, 0.000000, 0.000025) 30 O ( 0.000000, 0.000000, 0.000028) 31 O ( 0.000000, 0.000000, 0.000010) 32 O ( 0.000000, 0.000000, 0.000011) 33 O ( 0.000000, 0.000000, -0.000041) 34 O ( 0.000000, 0.000000, -0.000004) 35 O ( 0.000000, 0.000000, -0.000008) 36 O ( 0.000000, 0.000000, -0.000006) 37 O ( 0.000000, 0.000000, 0.000337) 38 O ( 0.000000, 0.000000, 0.000358) 39 O ( 0.000000, 0.000000, -0.000004) 40 O ( 0.000000, 0.000000, -0.000010) 41 O ( 0.000000, 0.000000, 0.001028) 42 O ( 0.000000, 0.000000, 0.000413) 43 O ( 0.000000, 0.000000, 0.000421) 44 O ( 0.000000, 0.000000, 0.000133) 45 O ( 0.000000, 0.000000, 0.000047) 46 O ( 0.000000, 0.000000, 0.000186) 47 Ru ( 0.000000, 0.000000, 0.000089) 48 Ru ( 0.000000, 0.000000, 0.000103) 49 Ru ( 0.000000, 0.000000, -0.000071) 50 Ru ( 0.000000, 0.000000, 0.000014) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000414) 53 Ru ( 0.000000, 0.000000, 0.000510) 54 Ru ( 0.000000, 0.000000, -0.002539) 55 Ru ( 0.000000, 0.000000, 0.000269) 56 Ru ( 0.000000, 0.000000, 0.000433) 57 Ru ( 0.000000, 0.000000, -0.000007) 58 Ru ( 0.000000, 0.000000, -0.000029) 59 Ru ( 0.000000, 0.000000, -0.000179) 60 Ru ( 0.000000, 0.000000, -0.000667) 61 Ru ( 0.000000, 0.000000, 0.000585) 62 Ru ( 0.000000, 0.000000, 0.000244) 63 Ru ( 0.000000, 0.000000, 0.000856) 64 Ru ( 0.000000, 0.000000, -0.000004) 65 Ru ( 0.000000, 0.000000, -0.000059) 66 Ru ( 0.000000, 0.000000, -0.000282) 67 Ru ( 0.000000, 0.000000, -0.000584) 68 O ( 0.000000, 0.000000, -0.000172) 69 O ( 0.000000, 0.000000, -0.000151) 70 O ( 0.000000, 0.000000, 0.000049) 71 Ni ( 0.000000, 0.000000, 0.002871) 72 Ni ( 0.000000, 0.000000, 0.004897) 73 Ni ( 0.000000, 0.000000, 0.009338) 74 O ( 0.000000, 0.000000, -0.000040) 75 H ( 0.000000, 0.000000, -0.000001) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.667590 Potential: -552.722412 External: +0.000000 XC: -395.795493 Entropy (-ST): -0.422875 Local: +25.123228 -------------------------- Free energy: -528.149963 Extrapolated: -527.938525 Dipole-layer corrected work functions: 5.701167, 6.067265 eV Spin contamination: 0.008206 electrons Fermi level: -5.88422 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98115 0.29140 -5.98064 0.29103 0 344 -5.95423 0.26741 -5.95352 0.26666 0 345 -5.84097 0.09877 -5.84067 0.09835 0 346 -5.82335 0.07613 -5.82193 0.07448 1 343 -5.96190 0.27515 -5.96119 0.27446 1 344 -5.93612 0.24616 -5.93116 0.23962 1 345 -5.88357 0.16560 -5.88310 0.16480 1 346 -5.86113 0.12886 -5.85935 0.12606 Gap: 0.048 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00278 0.03710 -0.35399 1 O -0.00363 0.02195 0.54132 2 O -0.45781 -0.00107 -0.69411 3 O 0.45301 -0.00375 -0.69071 4 O 0.00157 0.00247 0.00753 5 O 0.00272 0.10336 0.27950 6 O 0.02602 0.00408 -0.04731 7 O -0.03235 0.00575 -0.04963 8 O 0.01210 0.00191 0.00674 9 O -0.00512 0.00438 0.02022 10 O 0.00287 0.00178 0.00165 11 O 0.00217 0.00112 0.00732 12 O 0.01329 -0.00184 -0.01508 13 O 0.00315 -0.01097 -0.00387 14 O -0.00597 -0.01752 -0.37058 15 O -0.00209 -0.03725 0.49502 16 O -0.45755 0.00214 -0.69487 17 O 0.45933 0.00345 -0.69549 18 O 0.00111 0.00232 0.00895 19 O -0.01005 -0.05251 0.42117 20 O -0.00889 -0.00867 -0.06322 21 O 0.00938 -0.01716 -0.06323 22 O -0.00267 0.00360 -0.00182 23 O 0.00085 -0.01161 0.00229 24 O 0.00325 0.00133 0.00262 25 O 0.00001 -0.00176 0.00658 26 O -0.00109 0.01470 0.02322 27 O -0.01638 0.01703 -0.00933 28 O -0.00303 0.00237 0.01053 29 O -0.00619 -0.01599 -0.33834 30 O -0.00127 0.02014 0.61969 31 O -0.45038 -0.00271 -0.68611 32 O 0.45051 -0.00245 -0.68580 33 O 0.00377 0.00514 0.01508 34 O -0.00908 0.00384 0.51141 35 O -0.02490 0.01299 -0.00811 36 O 0.02597 0.01539 -0.01085 37 O 0.00729 0.00555 0.00715 38 O 0.00475 0.00100 0.03056 39 O -0.00009 -0.00313 -0.00394 40 O 0.00322 0.00122 -0.00287 41 O 0.00252 -0.01121 0.00716 42 O -0.00107 0.00705 0.00944 43 O -0.00513 0.00115 0.00236 44 O 0.00146 0.03051 1.39276 45 O -0.00492 -0.01263 1.42240 46 O 0.00159 -0.01739 1.34589 47 Ru -0.00085 0.01585 1.68228 48 Ru 0.00720 -0.05083 -2.38560 49 Ru 0.00853 0.00558 0.17743 50 Ru 0.01179 0.08858 -0.34256 51 Ru 0.00343 0.00348 -0.00871 52 Ru 0.00121 -0.00045 0.00432 53 Ru 0.00240 -0.01115 0.00016 54 Ru 0.00079 -0.01185 0.00126 55 Ru -0.00025 -0.00320 1.72135 56 Ru 0.00022 0.10990 -2.35929 57 Ru 0.00115 0.07576 0.18616 58 Ru 0.02366 0.01190 -0.28701 59 Ru -0.00032 -0.00025 -0.00146 60 Ru 0.00216 0.00269 0.01065 61 Ru 0.00025 0.02123 0.01496 62 Ru 0.00239 -0.01164 1.67714 63 Ru -0.00179 -0.06082 -2.33142 64 Ru 0.00514 -0.08518 0.23336 65 Ru 0.00804 -0.12026 -0.35988 66 Ru 0.00225 -0.00349 -0.00247 67 Ru 0.00185 -0.00113 0.00941 68 O 0.00574 0.00294 0.00061 69 O -0.00605 -0.01436 0.01438 70 O -0.01536 0.01310 -0.00228 71 Ni 0.00434 -0.00333 0.00314 72 Ni -0.00262 0.00933 0.01454 73 Ni -0.00747 0.00147 0.01157 74 O 0.02197 0.03186 0.01651 75 H -0.02100 0.07115 0.02284 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199211 0.006146 20.166533 ( 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 0.029545 -0.025396 23.329783 ( 0.0000, 0.0000, 0.0000) 9 O 3.193887 -0.003134 22.657451 ( 0.0000, 0.0000, 0.0000) 10 O 1.245296 1.563612 21.418931 ( 0.0000, 0.0000, 0.0000) 11 O 5.150540 1.564243 21.425978 ( 0.0000, 0.0000, 0.0000) 12 O 0.003476 0.021492 25.758119 ( 0.0000, 0.0000, 0.0000) 13 O 4.449218 1.507373 24.618515 ( 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 3.199665 3.117709 20.160438 ( 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 0.020452 3.081288 23.421311 ( 0.0000, 0.0000, 0.0000) 23 O 3.197113 3.088305 22.785336 ( 0.0000, 0.0000, 0.0000) 24 O 1.243612 4.644388 21.424390 ( 0.0000, 0.0000, 0.0000) 25 O 5.158783 4.647068 21.435774 ( 0.0000, 0.0000, 0.0000) 26 O -0.141440 3.126507 25.872700 ( 0.0000, 0.0000, 0.0000) 27 O 4.415928 4.784211 24.634880 ( 0.0000, 0.0000, 0.0000) 28 O 2.019298 4.773275 24.717210 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199688 6.211474 20.165060 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047307 6.240479 23.325732 ( 0.0000, 0.0000, 0.0000) 38 O 3.194990 6.222091 22.548493 ( 0.0000, 0.0000, 0.0000) 39 O 1.243766 7.776973 21.386649 ( 0.0000, 0.0000, 0.0000) 40 O 5.156740 7.772896 21.402219 ( 0.0000, 0.0000, 0.0000) 41 O 0.005688 6.280596 25.738848 ( 0.0000, 0.0000, 0.0000) 42 O 4.414032 7.806404 24.632412 ( 0.0000, 0.0000, 0.0000) 43 O 2.015071 7.804865 24.663288 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000234 -0.000608 21.410616 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198829 1.563345 21.466449 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219331 -0.018009 24.973507 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028571 1.462699 24.614587 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002091 3.109322 21.451733 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199969 4.630892 21.444365 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226766 3.274385 24.826851 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001560 6.205575 21.443749 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195918 7.799506 21.431745 ( 0.0000, 0.0000, 0.0000) 68 O 3.324925 3.021690 26.495653 ( 0.0000, 0.0000, 0.0000) 69 O 3.233419 0.040577 26.650838 ( 0.0000, 0.0000, 0.0000) 70 O 1.983223 1.546268 24.678084 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017461 7.767553 24.582882 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027140 4.760889 24.601141 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213119 6.296243 24.494953 ( 0.0000, 0.0000, 1.1000) 74 O 0.448567 3.055365 27.179652 ( 0.0000, 0.0000, 0.0000) 75 H -0.318853 3.313060 27.735301 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:42:41 -3.40 +inf -529.337522 3 1 +0.0300 iter: 2 16:43:36 -2.16 -2.03 -547.382623 4 1 +0.0262 iter: 3 16:44:31 -2.48 -1.51 -528.413219 4 1 +0.0233 iter: 4 16:45:25 -2.87 -2.30 -527.960755 3 1 +0.0355 iter: 5 16:46:20 -3.30 -3.00 -527.958046 3 1 +0.0373 iter: 6 16:47:15 -4.40 -3.06 -527.953514 3 1 +0.0533 iter: 7 16:48:09 -4.38 -3.12 -527.940182 3 1 +0.0463 iter: 8 16:49:04 -4.96 -3.66 -527.938714 3 1 +0.0478 iter: 9 16:49:59 -5.36 -3.85 -527.938565 2 1 +0.0613 iter: 10 16:50:53 -5.84 -3.96 -527.938696 2 1 +0.0393 iter: 11 16:51:48 -6.34 -3.77 -527.938430 2 1 +0.0471 iter: 12 16:52:43 -6.64 -3.98 -527.938468 2 1 +0.0379 iter: 13 16:53:37 -6.48 -3.96 -527.938468 2 1 +0.0482 iter: 14 16:54:32 -6.56 -4.08 -527.938324 2 1 +0.0351 Converged after 14 iterations. Dipole moment: (-60.478388, -51.126169, -0.121417) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.021430) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000108) 1 O ( 0.000000, 0.000000, 0.000118) 2 O ( 0.000000, 0.000000, 0.000032) 3 O ( 0.000000, 0.000000, 0.000034) 4 O ( 0.000000, 0.000000, -0.000084) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, 0.000010) 7 O ( 0.000000, 0.000000, 0.000012) 8 O ( 0.000000, 0.000000, -0.000015) 9 O ( 0.000000, 0.000000, 0.000044) 10 O ( 0.000000, 0.000000, 0.000026) 11 O ( 0.000000, 0.000000, 0.000032) 12 O ( 0.000000, 0.000000, -0.000616) 13 O ( 0.000000, 0.000000, 0.000076) 14 O ( 0.000000, 0.000000, 0.000034) 15 O ( 0.000000, 0.000000, 0.000171) 16 O ( 0.000000, 0.000000, 0.000031) 17 O ( 0.000000, 0.000000, 0.000033) 18 O ( 0.000000, 0.000000, -0.000200) 19 O ( 0.000000, 0.000000, -0.000061) 20 O ( 0.000000, 0.000000, 0.000009) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, 0.000109) 23 O ( 0.000000, 0.000000, -0.000051) 24 O ( 0.000000, 0.000000, -0.000017) 25 O ( 0.000000, 0.000000, -0.000042) 26 O ( 0.000000, 0.000000, -0.000020) 27 O ( 0.000000, 0.000000, 0.000316) 28 O ( 0.000000, 0.000000, 0.000318) 29 O ( 0.000000, 0.000000, 0.000039) 30 O ( 0.000000, 0.000000, 0.000072) 31 O ( 0.000000, 0.000000, 0.000039) 32 O ( 0.000000, 0.000000, 0.000040) 33 O ( 0.000000, 0.000000, -0.000087) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, -0.000007) 36 O ( 0.000000, 0.000000, -0.000009) 37 O ( 0.000000, 0.000000, 0.000234) 38 O ( 0.000000, 0.000000, 0.000752) 39 O ( 0.000000, 0.000000, -0.000020) 40 O ( 0.000000, 0.000000, -0.000007) 41 O ( 0.000000, 0.000000, 0.000148) 42 O ( 0.000000, 0.000000, 0.000360) 43 O ( 0.000000, 0.000000, 0.000400) 44 O ( 0.000000, 0.000000, 0.000444) 45 O ( 0.000000, 0.000000, 0.000156) 46 O ( 0.000000, 0.000000, 0.000698) 47 Ru ( 0.000000, 0.000000, 0.000567) 48 Ru ( 0.000000, 0.000000, -0.000063) 49 Ru ( 0.000000, 0.000000, -0.000146) 50 Ru ( 0.000000, 0.000000, 0.000016) 51 Ru ( 0.000000, 0.000000, -0.000012) 52 Ru ( 0.000000, 0.000000, -0.000779) 53 Ru ( 0.000000, 0.000000, 0.000140) 54 Ru ( 0.000000, 0.000000, -0.001497) 55 Ru ( 0.000000, 0.000000, 0.000381) 56 Ru ( 0.000000, 0.000000, 0.001516) 57 Ru ( 0.000000, 0.000000, -0.000117) 58 Ru ( 0.000000, 0.000000, -0.000125) 59 Ru ( 0.000000, 0.000000, 0.000281) 60 Ru ( 0.000000, 0.000000, -0.001560) 61 Ru ( 0.000000, 0.000000, -0.000128) 62 Ru ( 0.000000, 0.000000, 0.000418) 63 Ru ( 0.000000, 0.000000, 0.003292) 64 Ru ( 0.000000, 0.000000, 0.000037) 65 Ru ( 0.000000, 0.000000, 0.000080) 66 Ru ( 0.000000, 0.000000, -0.000008) 67 Ru ( 0.000000, 0.000000, -0.000547) 68 O ( 0.000000, 0.000000, -0.000213) 69 O ( 0.000000, 0.000000, -0.000201) 70 O ( 0.000000, 0.000000, 0.000069) 71 Ni ( 0.000000, 0.000000, 0.001755) 72 Ni ( 0.000000, 0.000000, 0.002099) 73 Ni ( 0.000000, 0.000000, 0.011117) 74 O ( 0.000000, 0.000000, -0.000035) 75 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.469740 Potential: -552.581064 External: +0.000000 XC: -395.737580 Entropy (-ST): -0.423074 Local: +25.122117 -------------------------- Free energy: -528.149860 Extrapolated: -527.938324 Dipole-layer corrected work functions: 5.700410, 6.068778 eV Spin contamination: 0.009272 electrons Fermi level: -5.88459 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98116 0.29114 -5.98087 0.29091 0 344 -5.95607 0.26894 -5.95387 0.26663 0 345 -5.84148 0.09896 -5.84103 0.09832 0 346 -5.82469 0.07727 -5.82228 0.07445 1 343 -5.96354 0.27635 -5.96157 0.27447 1 344 -5.93546 0.24482 -5.93162 0.23973 1 345 -5.88383 0.16539 -5.88311 0.16420 1 346 -5.86169 0.12915 -5.85965 0.12594 Gap: 0.048 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00260 0.03630 -0.37092 1 O -0.00378 0.02256 0.53081 2 O -0.46306 -0.00111 -0.69483 3 O 0.45829 -0.00381 -0.69144 4 O 0.00265 0.00140 0.00414 5 O 0.00182 0.10411 0.27500 6 O 0.02688 0.00396 -0.05096 7 O -0.03318 0.00547 -0.05332 8 O 0.01824 0.01790 0.00056 9 O -0.00668 0.00654 0.01885 10 O 0.00227 0.00254 -0.00111 11 O 0.00474 0.00076 0.00568 12 O 0.01439 -0.00772 -0.00467 13 O 0.00457 -0.01082 0.00517 14 O -0.00706 -0.01650 -0.38785 15 O -0.00210 -0.03751 0.48363 16 O -0.46268 0.00202 -0.69557 17 O 0.46454 0.00337 -0.69611 18 O 0.00204 0.00544 0.00673 19 O -0.01029 -0.05273 0.41777 20 O -0.00733 -0.00832 -0.06713 21 O 0.00798 -0.01672 -0.06683 22 O 0.00002 -0.00510 -0.00798 23 O -0.00235 -0.01622 0.00095 24 O 0.00275 0.00343 0.00172 25 O 0.00179 0.00004 0.00686 26 O 0.02824 0.02357 0.11312 27 O -0.01848 0.03290 -0.01652 28 O -0.00664 0.01985 0.01176 29 O -0.00605 -0.01687 -0.35530 30 O -0.00127 0.01983 0.60890 31 O -0.45579 -0.00263 -0.68625 32 O 0.45591 -0.00241 -0.68590 33 O 0.00499 0.00794 0.01771 34 O -0.00955 0.00301 0.50542 35 O -0.02358 0.01304 -0.01271 36 O 0.02466 0.01550 -0.01493 37 O 0.01041 -0.00581 0.01135 38 O 0.00494 0.00221 0.04742 39 O 0.00298 -0.00327 -0.00895 40 O 0.00106 0.00285 -0.00541 41 O 0.00268 -0.00785 0.00554 42 O -0.00727 0.00160 -0.00666 43 O -0.00833 -0.01002 -0.01669 44 O 0.00119 0.02993 1.42661 45 O -0.00500 -0.01260 1.45799 46 O 0.00158 -0.01696 1.38039 47 Ru -0.00075 0.01588 1.67309 48 Ru 0.00715 -0.04994 -2.38727 49 Ru 0.00862 0.00667 0.17712 50 Ru 0.01180 0.08910 -0.35548 51 Ru 0.00261 0.00670 0.00002 52 Ru 0.00058 -0.00085 0.01023 53 Ru 0.00252 0.01020 -0.00268 54 Ru 0.00274 0.00718 -0.00986 55 Ru -0.00007 -0.00324 1.71183 56 Ru 0.00017 0.10932 -2.36117 57 Ru 0.00123 0.07454 0.18710 58 Ru 0.02365 0.01298 -0.29990 59 Ru 0.00048 -0.00248 0.00457 60 Ru 0.00135 0.00038 0.00898 61 Ru -0.00604 -0.00062 -0.01082 62 Ru 0.00230 -0.01163 1.66736 63 Ru -0.00182 -0.06119 -2.33396 64 Ru 0.00527 -0.08440 0.23184 65 Ru 0.00789 -0.12220 -0.37221 66 Ru 0.00254 -0.00261 -0.00288 67 Ru 0.00166 0.00333 0.00926 68 O 0.00523 -0.00039 0.00564 69 O -0.00860 -0.01061 0.00787 70 O -0.01250 0.02188 0.00602 71 Ni 0.00348 -0.00542 -0.00055 72 Ni -0.00256 0.00933 0.00314 73 Ni -0.00745 0.00803 0.01773 74 O -0.02343 0.05487 -0.04622 75 H 0.01532 0.06742 -0.00175 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199428 0.006379 20.167749 ( 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 0.031357 -0.024636 23.329268 ( 0.0000, 0.0000, 0.0000) 9 O 3.193148 -0.002846 22.659941 ( 0.0000, 0.0000, 0.0000) 10 O 1.245530 1.563825 21.419226 ( 0.0000, 0.0000, 0.0000) 11 O 5.151082 1.563835 21.427087 ( 0.0000, 0.0000, 0.0000) 12 O 0.005688 0.020265 25.757164 ( 0.0000, 0.0000, 0.0000) 13 O 4.449173 1.506851 24.619034 ( 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 3.199775 3.118146 20.161517 ( 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 0.020422 3.081520 23.420798 ( 0.0000, 0.0000, 0.0000) 23 O 3.196822 3.086373 22.785709 ( 0.0000, 0.0000, 0.0000) 24 O 1.244051 4.644491 21.424872 ( 0.0000, 0.0000, 0.0000) 25 O 5.158916 4.646985 21.436741 ( 0.0000, 0.0000, 0.0000) 26 O -0.142299 3.128295 25.873876 ( 0.0000, 0.0000, 0.0000) 27 O 4.413957 4.786762 24.632733 ( 0.0000, 0.0000, 0.0000) 28 O 2.018360 4.773535 24.718878 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200209 6.212402 20.166870 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048472 6.240594 23.326036 ( 0.0000, 0.0000, 0.0000) 38 O 3.195692 6.222386 22.553089 ( 0.0000, 0.0000, 0.0000) 39 O 1.244002 7.776631 21.385737 ( 0.0000, 0.0000, 0.0000) 40 O 5.157117 7.773221 21.401495 ( 0.0000, 0.0000, 0.0000) 41 O 0.006308 6.280133 25.739510 ( 0.0000, 0.0000, 0.0000) 42 O 4.413366 7.807361 24.632137 ( 0.0000, 0.0000, 0.0000) 43 O 2.014595 7.805231 24.662250 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000741 -0.000535 21.409225 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198962 1.563296 21.467627 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219211 -0.017622 24.973776 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028910 1.461963 24.615676 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002191 3.109218 21.452211 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200313 4.631373 21.445710 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225962 3.276208 24.827695 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001888 6.205491 21.443927 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196170 7.799390 21.433432 ( 0.0000, 0.0000, 0.0000) 68 O 3.325488 3.021846 26.495907 ( 0.0000, 0.0000, 0.0000) 69 O 3.232490 0.038853 26.651862 ( 0.0000, 0.0000, 0.0000) 70 O 1.982570 1.548832 24.678896 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018330 7.767713 24.582434 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.026905 4.761258 24.602294 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212111 6.296864 24.497503 ( 0.0000, 0.0000, 1.1000) 74 O 0.449707 3.060073 27.186123 ( 0.0000, 0.0000, 0.0000) 75 H -0.320853 3.323177 27.738250 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 16:57:01 -2.98 +inf -530.156267 3 1 +0.0358 iter: 2 16:57:56 -1.89 -1.91 -561.389067 4 1 +0.0223 iter: 3 16:58:51 -2.23 -1.38 -528.900366 4 1 +0.0197 iter: 4 16:59:45 -2.73 -2.16 -528.009823 4 1 +0.0344 iter: 5 17:00:40 -2.96 -2.73 -527.999359 3 1 +0.0372 iter: 6 17:01:35 -4.20 -2.77 -527.952543 3 1 +0.0503 iter: 7 17:02:29 -4.37 -3.11 -527.940544 2 1 +0.0577 iter: 8 17:03:24 -4.77 -3.52 -527.939029 2 1 +0.0430 iter: 9 17:04:18 -5.00 -3.61 -527.938563 2 1 +0.0472 iter: 10 17:05:13 -5.69 -3.63 -527.938454 2 1 +0.0589 iter: 11 17:06:07 -5.94 -3.58 -527.938025 2 1 +0.0523 iter: 12 17:07:02 -5.94 -3.76 -527.938050 2 1 +0.0735 iter: 13 17:07:57 -5.89 -3.81 -527.937935 2 1 +0.0443 iter: 14 17:08:51 -6.35 -3.92 -527.938135 2 1 +0.0744 iter: 15 17:09:46 -6.27 -3.84 -527.937923 2 1 +0.0267 iter: 16 17:10:40 -6.26 -3.97 -527.938156 2 1 +0.0686 iter: 17 17:11:35 -6.22 -4.05 -527.937856 2 1 +0.0128 Converged after 17 iterations. Dipole moment: (-60.786325, -51.056741, -0.121994) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.012949) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000040) 1 O ( 0.000000, 0.000000, -0.000487) 2 O ( 0.000000, 0.000000, -0.000046) 3 O ( 0.000000, 0.000000, -0.000050) 4 O ( 0.000000, 0.000000, -0.000186) 5 O ( 0.000000, 0.000000, 0.000020) 6 O ( 0.000000, 0.000000, -0.000014) 7 O ( 0.000000, 0.000000, -0.000005) 8 O ( 0.000000, 0.000000, -0.000063) 9 O ( 0.000000, 0.000000, -0.000112) 10 O ( 0.000000, 0.000000, -0.000005) 11 O ( 0.000000, 0.000000, 0.000010) 12 O ( 0.000000, 0.000000, -0.000709) 13 O ( 0.000000, 0.000000, 0.000305) 14 O ( 0.000000, 0.000000, 0.000024) 15 O ( 0.000000, 0.000000, -0.000503) 16 O ( 0.000000, 0.000000, -0.000041) 17 O ( 0.000000, 0.000000, -0.000036) 18 O ( 0.000000, 0.000000, -0.000403) 19 O ( 0.000000, 0.000000, -0.000027) 20 O ( 0.000000, 0.000000, -0.000017) 21 O ( 0.000000, 0.000000, -0.000022) 22 O ( 0.000000, 0.000000, 0.000115) 23 O ( 0.000000, 0.000000, -0.000174) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, -0.000003) 26 O ( 0.000000, 0.000000, 0.000053) 27 O ( 0.000000, 0.000000, 0.000951) 28 O ( 0.000000, 0.000000, 0.000959) 29 O ( 0.000000, 0.000000, 0.000005) 30 O ( 0.000000, 0.000000, -0.000420) 31 O ( 0.000000, 0.000000, -0.000055) 32 O ( 0.000000, 0.000000, -0.000053) 33 O ( 0.000000, 0.000000, -0.000144) 34 O ( 0.000000, 0.000000, 0.000004) 35 O ( 0.000000, 0.000000, -0.000027) 36 O ( 0.000000, 0.000000, -0.000018) 37 O ( 0.000000, 0.000000, 0.000615) 38 O ( 0.000000, 0.000000, 0.000749) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000004) 41 O ( 0.000000, 0.000000, 0.000914) 42 O ( 0.000000, 0.000000, 0.001070) 43 O ( 0.000000, 0.000000, 0.001066) 44 O ( 0.000000, 0.000000, -0.001684) 45 O ( 0.000000, 0.000000, -0.001249) 46 O ( 0.000000, 0.000000, -0.002328) 47 Ru ( 0.000000, 0.000000, -0.000466) 48 Ru ( 0.000000, 0.000000, -0.002539) 49 Ru ( 0.000000, 0.000000, -0.000035) 50 Ru ( 0.000000, 0.000000, 0.000024) 51 Ru ( 0.000000, 0.000000, -0.000396) 52 Ru ( 0.000000, 0.000000, -0.002165) 53 Ru ( 0.000000, 0.000000, 0.002225) 54 Ru ( 0.000000, 0.000000, -0.001904) 55 Ru ( 0.000000, 0.000000, -0.000408) 56 Ru ( 0.000000, 0.000000, -0.007362) 57 Ru ( 0.000000, 0.000000, 0.000138) 58 Ru ( 0.000000, 0.000000, -0.000155) 59 Ru ( 0.000000, 0.000000, 0.000237) 60 Ru ( 0.000000, 0.000000, -0.002738) 61 Ru ( 0.000000, 0.000000, 0.002629) 62 Ru ( 0.000000, 0.000000, 0.000228) 63 Ru ( 0.000000, 0.000000, -0.011233) 64 Ru ( 0.000000, 0.000000, 0.000283) 65 Ru ( 0.000000, 0.000000, -0.000108) 66 Ru ( 0.000000, 0.000000, -0.000470) 67 Ru ( 0.000000, 0.000000, -0.001758) 68 O ( 0.000000, 0.000000, -0.000311) 69 O ( 0.000000, 0.000000, -0.000153) 70 O ( 0.000000, 0.000000, 0.000201) 71 Ni ( 0.000000, 0.000000, 0.005814) 72 Ni ( 0.000000, 0.000000, 0.010723) 73 Ni ( 0.000000, 0.000000, 0.027761) 74 O ( 0.000000, 0.000000, 0.000007) 75 H ( 0.000000, 0.000000, -0.000002) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.997965 Potential: -552.246084 External: +0.000000 XC: -395.590823 Entropy (-ST): -0.423058 Local: +25.112615 -------------------------- Free energy: -528.149385 Extrapolated: -527.937856 Dipole-layer corrected work functions: 5.702534, 6.072652 eV Spin contamination: 0.049121 electrons Fermi level: -5.88759 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98521 0.29190 -5.98512 0.29184 0 344 -5.95198 0.26126 -5.95951 0.26940 0 345 -5.84469 0.09924 -5.84500 0.09968 0 346 -5.82630 0.07563 -5.82661 0.07600 1 343 -5.96055 0.27047 -5.96670 0.27650 1 344 -5.94650 0.25487 -5.93282 0.23729 1 345 -5.88512 0.16255 -5.88515 0.16260 1 346 -5.86490 0.12948 -5.86285 0.12624 Gap: 0.048 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00235 0.03501 -0.37096 1 O -0.00379 0.02213 0.53634 2 O -0.46225 -0.00134 -0.69065 3 O 0.45737 -0.00402 -0.68728 4 O 0.00369 0.00361 -0.00043 5 O 0.00339 0.10791 0.27054 6 O 0.02444 0.00439 -0.04993 7 O -0.03079 0.00563 -0.05210 8 O 0.02350 0.00524 0.00400 9 O -0.01084 0.00642 0.00340 10 O 0.00354 0.00184 -0.00846 11 O 0.00426 -0.00051 0.00037 12 O 0.00440 -0.02941 0.01773 13 O 0.01265 -0.02567 0.01705 14 O -0.00613 -0.01664 -0.38733 15 O -0.00206 -0.03698 0.48955 16 O -0.46201 0.00218 -0.69149 17 O 0.46366 0.00357 -0.69212 18 O 0.00613 0.00954 -0.00108 19 O -0.01116 -0.05399 0.41956 20 O -0.00959 -0.00832 -0.06564 21 O 0.01081 -0.01609 -0.06445 22 O -0.00500 -0.00177 0.01560 23 O 0.00238 -0.01059 0.01669 24 O 0.00278 0.00520 0.00236 25 O 0.00274 0.00262 0.00943 26 O 0.06938 0.03201 0.22781 27 O -0.01569 0.00472 0.00948 28 O -0.00209 -0.00222 0.03631 29 O -0.00607 -0.01595 -0.35519 30 O -0.00145 0.01989 0.61584 31 O -0.45516 -0.00260 -0.68277 32 O 0.45524 -0.00239 -0.68247 33 O 0.00876 -0.00355 0.02090 34 O -0.00876 -0.00102 0.50416 35 O -0.02597 0.01385 -0.01241 36 O 0.02709 0.01610 -0.01369 37 O 0.00164 0.01676 0.00479 38 O -0.00091 -0.00200 -0.01227 39 O 0.01268 -0.00621 -0.00188 40 O -0.00475 0.00276 0.00731 41 O -0.00114 -0.00055 -0.00050 42 O 0.00206 0.02139 0.00636 43 O -0.01558 0.00594 -0.00258 44 O 0.00135 0.02895 1.39834 45 O -0.00507 -0.01179 1.42862 46 O 0.00155 -0.01728 1.35104 47 Ru -0.00079 0.01594 1.67834 48 Ru 0.00732 -0.05099 -2.40018 49 Ru 0.00912 0.00585 0.18500 50 Ru 0.01200 0.09322 -0.36046 51 Ru -0.00044 -0.00121 0.02581 52 Ru 0.00283 -0.01121 0.00475 53 Ru -0.00165 0.02303 0.01206 54 Ru -0.00856 0.05753 -0.02170 55 Ru -0.00015 -0.00315 1.71718 56 Ru 0.00050 0.10910 -2.37535 57 Ru 0.00109 0.07518 0.19332 58 Ru 0.02276 0.01136 -0.30212 59 Ru 0.00374 0.00897 -0.00125 60 Ru 0.00048 0.00174 0.01052 61 Ru -0.00013 -0.02755 -0.03710 62 Ru 0.00235 -0.01181 1.67340 63 Ru -0.00174 -0.05993 -2.34780 64 Ru 0.00566 -0.08166 0.24315 65 Ru 0.00751 -0.12392 -0.37655 66 Ru -0.00095 0.00074 -0.00881 67 Ru 0.00202 0.01457 0.01595 68 O 0.01508 0.00317 0.00843 69 O -0.01247 -0.01368 -0.00849 70 O 0.00251 0.01319 0.01286 71 Ni -0.00451 0.00252 -0.00864 72 Ni -0.00869 -0.01168 -0.01743 73 Ni -0.01083 0.02504 0.00522 74 O -0.11288 0.11542 -0.12406 75 H 0.08960 0.07255 -0.04468 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199755 0.006781 20.169344 ( 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 0.033994 -0.023904 23.328773 ( 0.0000, 0.0000, 0.0000) 9 O 3.192024 -0.002415 22.663183 ( 0.0000, 0.0000, 0.0000) 10 O 1.245888 1.564141 21.419485 ( 0.0000, 0.0000, 0.0000) 11 O 5.151828 1.563320 21.428536 ( 0.0000, 0.0000, 0.0000) 12 O 0.008590 0.018219 25.756134 ( 0.0000, 0.0000, 0.0000) 13 O 4.449248 1.505787 24.619936 ( 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 3.200016 3.118841 20.162867 ( 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 0.020250 3.081941 23.420653 ( 0.0000, 0.0000, 0.0000) 23 O 3.196549 3.083795 22.786526 ( 0.0000, 0.0000, 0.0000) 24 O 1.244693 4.644695 21.425557 ( 0.0000, 0.0000, 0.0000) 25 O 5.159106 4.646914 21.438152 ( 0.0000, 0.0000, 0.0000) 26 O -0.142792 3.130994 25.877495 ( 0.0000, 0.0000, 0.0000) 27 O 4.411121 4.789596 24.630339 ( 0.0000, 0.0000, 0.0000) 28 O 2.017236 4.773350 24.721741 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201018 6.213463 20.169527 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049932 6.241328 23.326277 ( 0.0000, 0.0000, 0.0000) 38 O 3.196574 6.222732 22.558183 ( 0.0000, 0.0000, 0.0000) 39 O 1.244474 7.776098 21.384649 ( 0.0000, 0.0000, 0.0000) 40 O 5.157549 7.773683 21.400781 ( 0.0000, 0.0000, 0.0000) 41 O 0.007091 6.279546 25.740422 ( 0.0000, 0.0000, 0.0000) 42 O 4.412609 7.809175 24.632198 ( 0.0000, 0.0000, 0.0000) 43 O 2.013814 7.806165 24.661269 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001446 -0.000652 21.407739 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199207 1.562997 21.469130 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219023 -0.017155 24.974280 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029139 1.461842 24.617002 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002355 3.109267 21.452691 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200794 4.632114 21.447772 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225042 3.278624 24.828285 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002299 6.205396 21.444027 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196524 7.799339 21.435947 ( 0.0000, 0.0000, 0.0000) 68 O 3.326511 3.022143 26.496508 ( 0.0000, 0.0000, 0.0000) 69 O 3.231101 0.036325 26.653209 ( 0.0000, 0.0000, 0.0000) 70 O 1.981849 1.552231 24.680085 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.019374 7.768147 24.581598 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.026407 4.761319 24.603607 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.210598 6.297951 24.500744 ( 0.0000, 0.0000, 1.1000) 74 O 0.449674 3.067894 27.194004 ( 0.0000, 0.0000, 0.0000) 75 H -0.322335 3.337658 27.741674 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:14:05 -2.80 +inf -530.626816 3 1 +0.0083 iter: 2 17:14:59 -1.98 -1.94 -560.204645 3 1 +0.0331 iter: 3 17:15:54 -2.04 -1.38 -529.217782 4 1 +0.0165 iter: 4 17:16:49 -3.10 -2.09 -528.039987 3 1 +0.0313 iter: 5 17:17:43 -4.07 -2.65 -527.992234 3 1 +0.0361 iter: 6 17:18:38 -4.09 -2.82 -527.999864 3 1 +0.0353 iter: 7 17:19:33 -3.97 -2.76 -528.000666 3 1 +0.0483 iter: 8 17:20:27 -4.24 -2.77 -527.942157 3 1 +0.0557 iter: 9 17:21:22 -4.45 -3.37 -527.938955 3 1 +0.0631 iter: 10 17:22:17 -4.89 -3.41 -527.938084 2 1 +0.0801 iter: 11 17:23:11 -5.23 -3.56 -527.937003 2 1 +0.0053 iter: 12 17:24:06 -5.42 -3.54 -527.936563 2 1 -0.0158 iter: 13 17:25:01 -5.66 -3.69 -527.936487 2 1 -0.0178 iter: 14 17:25:55 -5.68 -3.72 -527.936489 2 1 -0.0163 iter: 15 17:26:50 -5.88 -3.77 -527.936273 2 1 -0.0139 iter: 16 17:27:45 -6.11 -3.81 -527.936244 2 1 -0.0133 iter: 17 17:28:39 -6.17 -3.86 -527.936030 2 1 -0.0161 iter: 18 17:29:34 -6.28 -3.93 -527.936006 2 1 -0.0174 iter: 19 17:30:29 -6.34 -3.91 -527.935757 2 1 -0.0165 iter: 20 17:31:23 -6.48 -3.98 -527.935707 2 1 -0.0208 iter: 21 17:32:18 -6.25 -4.05 -527.935527 2 1 -0.0083 Converged after 21 iterations. Dipole moment: (-61.225441, -50.881365, -0.125520) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.008918) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000023) 1 O ( 0.000000, 0.000000, -0.000027) 2 O ( 0.000000, 0.000000, 0.000034) 3 O ( 0.000000, 0.000000, 0.000036) 4 O ( 0.000000, 0.000000, -0.000128) 5 O ( 0.000000, 0.000000, -0.000028) 6 O ( 0.000000, 0.000000, 0.000015) 7 O ( 0.000000, 0.000000, 0.000017) 8 O ( 0.000000, 0.000000, 0.000029) 9 O ( 0.000000, 0.000000, -0.000265) 10 O ( 0.000000, 0.000000, 0.000012) 11 O ( 0.000000, 0.000000, 0.000013) 12 O ( 0.000000, 0.000000, -0.000402) 13 O ( 0.000000, 0.000000, 0.000016) 14 O ( 0.000000, 0.000000, 0.000035) 15 O ( 0.000000, 0.000000, -0.000041) 16 O ( 0.000000, 0.000000, 0.000044) 17 O ( 0.000000, 0.000000, 0.000039) 18 O ( 0.000000, 0.000000, -0.000261) 19 O ( 0.000000, 0.000000, -0.000022) 20 O ( 0.000000, 0.000000, 0.000009) 21 O ( 0.000000, 0.000000, 0.000012) 22 O ( 0.000000, 0.000000, -0.000030) 23 O ( 0.000000, 0.000000, -0.000053) 24 O ( 0.000000, 0.000000, -0.000033) 25 O ( 0.000000, 0.000000, -0.000017) 26 O ( 0.000000, 0.000000, -0.000032) 27 O ( 0.000000, 0.000000, 0.000100) 28 O ( 0.000000, 0.000000, 0.000045) 29 O ( 0.000000, 0.000000, 0.000060) 30 O ( 0.000000, 0.000000, -0.000050) 31 O ( 0.000000, 0.000000, 0.000051) 32 O ( 0.000000, 0.000000, 0.000048) 33 O ( 0.000000, 0.000000, -0.000072) 34 O ( 0.000000, 0.000000, -0.000013) 35 O ( 0.000000, 0.000000, 0.000013) 36 O ( 0.000000, 0.000000, 0.000012) 37 O ( 0.000000, 0.000000, 0.000009) 38 O ( 0.000000, 0.000000, 0.000335) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, -0.000019) 41 O ( 0.000000, 0.000000, 0.000263) 42 O ( 0.000000, 0.000000, 0.000083) 43 O ( 0.000000, 0.000000, 0.000075) 44 O ( 0.000000, 0.000000, -0.000478) 45 O ( 0.000000, 0.000000, -0.000340) 46 O ( 0.000000, 0.000000, -0.000634) 47 Ru ( 0.000000, 0.000000, 0.000579) 48 Ru ( 0.000000, 0.000000, -0.000320) 49 Ru ( 0.000000, 0.000000, 0.000243) 50 Ru ( 0.000000, 0.000000, -0.000239) 51 Ru ( 0.000000, 0.000000, 0.000420) 52 Ru ( 0.000000, 0.000000, -0.001031) 53 Ru ( 0.000000, 0.000000, -0.000556) 54 Ru ( 0.000000, 0.000000, -0.001354) 55 Ru ( 0.000000, 0.000000, 0.000306) 56 Ru ( 0.000000, 0.000000, -0.001804) 57 Ru ( 0.000000, 0.000000, 0.000392) 58 Ru ( 0.000000, 0.000000, 0.000012) 59 Ru ( 0.000000, 0.000000, 0.000191) 60 Ru ( 0.000000, 0.000000, -0.003102) 61 Ru ( 0.000000, 0.000000, -0.000701) 62 Ru ( 0.000000, 0.000000, 0.000824) 63 Ru ( 0.000000, 0.000000, -0.003112) 64 Ru ( 0.000000, 0.000000, 0.000604) 65 Ru ( 0.000000, 0.000000, -0.000079) 66 Ru ( 0.000000, 0.000000, -0.000316) 67 Ru ( 0.000000, 0.000000, -0.002679) 68 O ( 0.000000, 0.000000, -0.000205) 69 O ( 0.000000, 0.000000, -0.000163) 70 O ( 0.000000, 0.000000, 0.000048) 71 Ni ( 0.000000, 0.000000, 0.001241) 72 Ni ( 0.000000, 0.000000, 0.000254) 73 Ni ( 0.000000, 0.000000, 0.004039) 74 O ( 0.000000, 0.000000, -0.000030) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.101527 Potential: -551.520118 External: +0.000000 XC: -395.429822 Entropy (-ST): -0.424183 Local: +25.124977 -------------------------- Free energy: -528.147618 Extrapolated: -527.935527 Dipole-layer corrected work functions: 5.699099, 6.079914 eV Spin contamination: 0.013313 electrons Fermi level: -5.88951 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98614 0.29118 -5.98645 0.29141 0 344 -5.95804 0.26583 -5.95935 0.26723 0 345 -5.84673 0.09943 -5.84711 0.09996 0 346 -5.82905 0.07662 -5.82878 0.07630 1 343 -5.96578 0.27378 -5.96692 0.27488 1 344 -5.94000 0.24433 -5.94024 0.24464 1 345 -5.88751 0.16334 -5.88765 0.16357 1 346 -5.86561 0.12758 -5.86607 0.12831 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00207 0.03501 -0.35828 1 O -0.00395 0.02234 0.53747 2 O -0.46203 -0.00134 -0.69032 3 O 0.45702 -0.00402 -0.68696 4 O 0.00230 -0.00273 -0.02438 5 O 0.00488 0.10927 0.25019 6 O 0.02250 0.00465 -0.04697 7 O -0.02880 0.00579 -0.04860 8 O 0.00880 0.00254 0.00369 9 O -0.00759 -0.00110 -0.05296 10 O 0.00022 0.00016 -0.01389 11 O -0.00776 0.00648 -0.01503 12 O -0.02578 -0.00702 0.06296 13 O 0.02037 0.00681 0.02724 14 O -0.00663 -0.01661 -0.37581 15 O -0.00225 -0.03686 0.49089 16 O -0.46185 0.00217 -0.69116 17 O 0.46335 0.00364 -0.69193 18 O 0.00863 0.00511 -0.02004 19 O -0.01160 -0.05406 0.42813 20 O -0.01213 -0.00686 -0.06287 21 O 0.01399 -0.01385 -0.06043 22 O -0.00671 -0.00589 0.06535 23 O 0.00651 0.04075 0.03378 24 O -0.00685 -0.00324 -0.00083 25 O 0.00653 0.00464 0.00112 26 O 0.11859 -0.02143 0.35549 27 O 0.06958 -0.03404 0.05129 28 O -0.01432 0.03711 0.04183 29 O -0.00603 -0.01687 -0.34316 30 O -0.00171 0.01997 0.61844 31 O -0.45504 -0.00273 -0.68244 32 O 0.45509 -0.00251 -0.68222 33 O 0.00916 -0.02944 -0.02360 34 O -0.00832 -0.00444 0.50423 35 O -0.02763 0.01412 -0.01034 36 O 0.02905 0.01608 -0.01022 37 O -0.01319 -0.00724 -0.00632 38 O -0.02085 -0.00875 -0.13111 39 O 0.01499 0.00162 0.01419 40 O -0.01068 -0.00410 0.02799 41 O -0.01142 0.03414 -0.01768 42 O 0.03714 -0.02310 0.00699 43 O 0.00057 -0.00773 0.01216 44 O 0.00158 0.02831 1.40327 45 O -0.00539 -0.01181 1.43396 46 O 0.00170 -0.01729 1.35550 47 Ru -0.00070 0.01623 1.69332 48 Ru 0.00749 -0.04933 -2.38831 49 Ru 0.00949 0.00328 0.20751 50 Ru 0.01183 0.09661 -0.35592 51 Ru 0.00302 0.00557 0.05500 52 Ru 0.00466 -0.02553 0.00897 53 Ru -0.01783 0.04906 0.05594 54 Ru -0.01241 0.06162 -0.01624 55 Ru -0.00009 -0.00336 1.73204 56 Ru 0.00084 0.10708 -2.36346 57 Ru 0.00135 0.07720 0.21445 58 Ru 0.02166 0.01105 -0.29528 59 Ru 0.00960 0.01019 0.00018 60 Ru 0.00002 0.01214 0.02776 61 Ru 0.00897 -0.06500 -0.01487 62 Ru 0.00235 -0.01182 1.68871 63 Ru -0.00180 -0.05949 -2.33578 64 Ru 0.00607 -0.07918 0.27204 65 Ru 0.00708 -0.12561 -0.37356 66 Ru -0.00189 0.00149 0.00053 67 Ru 0.00179 0.02329 0.04422 68 O 0.00780 0.01045 -0.03094 69 O -0.00444 0.00956 -0.05504 70 O 0.04093 -0.04870 0.01773 71 Ni -0.01868 -0.01485 0.00763 72 Ni -0.01683 0.00025 -0.02747 73 Ni -0.01447 0.04342 -0.00493 74 O -0.27219 0.06595 -0.27768 75 H 0.10771 0.05089 -0.05802 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199722 0.006733 20.168863 ( 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 0.033615 -0.024142 23.329012 ( 0.0000, 0.0000, 0.0000) 9 O 3.192137 -0.002470 22.662253 ( 0.0000, 0.0000, 0.0000) 10 O 1.245863 1.564110 21.419318 ( 0.0000, 0.0000, 0.0000) 11 O 5.151617 1.563530 21.428176 ( 0.0000, 0.0000, 0.0000) 12 O 0.007887 0.018545 25.756697 ( 0.0000, 0.0000, 0.0000) 13 O 4.449402 1.505967 24.619893 ( 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 3.200052 3.118779 20.162456 ( 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 0.020181 3.081883 23.421341 ( 0.0000, 0.0000, 0.0000) 23 O 3.196695 3.084561 22.786632 ( 0.0000, 0.0000, 0.0000) 24 O 1.244563 4.644662 21.425431 ( 0.0000, 0.0000, 0.0000) 25 O 5.159104 4.646955 21.437933 ( 0.0000, 0.0000, 0.0000) 26 O -0.141902 3.130503 25.879265 ( 0.0000, 0.0000, 0.0000) 27 O 4.411999 4.788670 24.631263 ( 0.0000, 0.0000, 0.0000) 28 O 2.017431 4.773524 24.721633 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200964 6.213015 20.168946 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049563 6.241345 23.326184 ( 0.0000, 0.0000, 0.0000) 38 O 3.196274 6.222609 22.556028 ( 0.0000, 0.0000, 0.0000) 39 O 1.244475 7.776198 21.384999 ( 0.0000, 0.0000, 0.0000) 40 O 5.157411 7.773585 21.401180 ( 0.0000, 0.0000, 0.0000) 41 O 0.006848 6.279823 25.740189 ( 0.0000, 0.0000, 0.0000) 42 O 4.413022 7.808735 24.632490 ( 0.0000, 0.0000, 0.0000) 43 O 2.013968 7.806005 24.661770 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001380 -0.000646 21.408393 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199219 1.562797 21.468867 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218953 -0.017197 24.974451 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028929 1.462371 24.616632 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002385 3.109363 21.452467 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200726 4.632112 21.447737 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225354 3.278078 24.827975 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002219 6.205407 21.443939 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196470 7.799498 21.435896 ( 0.0000, 0.0000, 0.0000) 68 O 3.326449 3.022171 26.496400 ( 0.0000, 0.0000, 0.0000) 69 O 3.231280 0.036756 26.652838 ( 0.0000, 0.0000, 0.0000) 70 O 1.982201 1.551289 24.679887 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.019033 7.768006 24.581776 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.026307 4.761242 24.603253 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.210704 6.298041 24.499960 ( 0.0000, 0.0000, 1.1000) 74 O 0.447645 3.067249 27.191026 ( 0.0000, 0.0000, 0.0000) 75 H -0.321279 3.335825 27.740711 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:34:48 -3.93 +inf -527.963112 3 1 -0.0086 iter: 2 17:35:43 -3.88 -2.93 -528.231890 4 1 -0.0151 iter: 3 17:36:37 -4.03 -2.40 -527.942189 3 1 -0.0095 iter: 4 17:37:32 -4.70 -3.38 -527.941146 2 1 -0.0082 iter: 5 17:38:26 -5.37 -3.44 -527.939976 3 1 -0.0145 iter: 6 17:39:21 -5.50 -3.63 -527.938958 2 1 -0.0188 iter: 7 17:40:15 -5.84 -3.81 -527.938855 2 1 -0.0096 iter: 8 17:41:10 -5.91 -3.82 -527.938721 2 1 -0.0092 iter: 9 17:42:05 -6.23 -3.85 -527.938467 2 1 -0.0114 iter: 10 17:42:59 -6.29 -4.11 -527.938799 2 1 -0.0137 Converged after 10 iterations. Dipole moment: (-61.183818, -50.903527, -0.119934) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.011543) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000024) 1 O ( 0.000000, 0.000000, 0.000016) 2 O ( 0.000000, 0.000000, 0.000034) 3 O ( 0.000000, 0.000000, 0.000035) 4 O ( 0.000000, 0.000000, -0.000061) 5 O ( 0.000000, 0.000000, -0.000019) 6 O ( 0.000000, 0.000000, 0.000010) 7 O ( 0.000000, 0.000000, 0.000011) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, -0.000159) 10 O ( 0.000000, 0.000000, 0.000015) 11 O ( 0.000000, 0.000000, 0.000018) 12 O ( 0.000000, 0.000000, -0.000314) 13 O ( 0.000000, 0.000000, -0.000040) 14 O ( 0.000000, 0.000000, 0.000023) 15 O ( 0.000000, 0.000000, -0.000029) 16 O ( 0.000000, 0.000000, 0.000049) 17 O ( 0.000000, 0.000000, 0.000046) 18 O ( 0.000000, 0.000000, -0.000136) 19 O ( 0.000000, 0.000000, -0.000024) 20 O ( 0.000000, 0.000000, 0.000008) 21 O ( 0.000000, 0.000000, 0.000010) 22 O ( 0.000000, 0.000000, 0.000020) 23 O ( 0.000000, 0.000000, -0.000049) 24 O ( 0.000000, 0.000000, -0.000024) 25 O ( 0.000000, 0.000000, -0.000017) 26 O ( 0.000000, 0.000000, -0.000031) 27 O ( 0.000000, 0.000000, -0.000046) 28 O ( 0.000000, 0.000000, -0.000072) 29 O ( 0.000000, 0.000000, 0.000041) 30 O ( 0.000000, 0.000000, 0.000016) 31 O ( 0.000000, 0.000000, 0.000056) 32 O ( 0.000000, 0.000000, 0.000053) 33 O ( 0.000000, 0.000000, -0.000046) 34 O ( 0.000000, 0.000000, -0.000005) 35 O ( 0.000000, 0.000000, 0.000012) 36 O ( 0.000000, 0.000000, 0.000010) 37 O ( 0.000000, 0.000000, -0.000091) 38 O ( 0.000000, 0.000000, 0.000242) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, -0.000006) 41 O ( 0.000000, 0.000000, 0.000100) 42 O ( 0.000000, 0.000000, -0.000069) 43 O ( 0.000000, 0.000000, -0.000076) 44 O ( 0.000000, 0.000000, -0.000381) 45 O ( 0.000000, 0.000000, -0.000010) 46 O ( 0.000000, 0.000000, -0.000601) 47 Ru ( 0.000000, 0.000000, 0.000603) 48 Ru ( 0.000000, 0.000000, 0.001341) 49 Ru ( 0.000000, 0.000000, 0.000181) 50 Ru ( 0.000000, 0.000000, -0.000244) 51 Ru ( 0.000000, 0.000000, 0.000528) 52 Ru ( 0.000000, 0.000000, -0.000619) 53 Ru ( 0.000000, 0.000000, -0.000584) 54 Ru ( 0.000000, 0.000000, -0.001258) 55 Ru ( 0.000000, 0.000000, 0.000146) 56 Ru ( 0.000000, 0.000000, -0.000835) 57 Ru ( 0.000000, 0.000000, 0.000225) 58 Ru ( 0.000000, 0.000000, 0.000059) 59 Ru ( 0.000000, 0.000000, 0.000273) 60 Ru ( 0.000000, 0.000000, -0.001983) 61 Ru ( 0.000000, 0.000000, -0.000699) 62 Ru ( 0.000000, 0.000000, 0.001016) 63 Ru ( 0.000000, 0.000000, -0.003820) 64 Ru ( 0.000000, 0.000000, 0.000446) 65 Ru ( 0.000000, 0.000000, -0.000063) 66 Ru ( 0.000000, 0.000000, -0.000149) 67 Ru ( 0.000000, 0.000000, -0.001503) 68 O ( 0.000000, 0.000000, -0.000023) 69 O ( 0.000000, 0.000000, -0.000072) 70 O ( 0.000000, 0.000000, -0.000004) 71 Ni ( 0.000000, 0.000000, -0.000111) 72 Ni ( 0.000000, 0.000000, -0.001722) 73 Ni ( 0.000000, 0.000000, -0.000535) 74 O ( 0.000000, 0.000000, -0.000017) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.169374 Potential: -551.536182 External: +0.000000 XC: -395.528053 Entropy (-ST): -0.423433 Local: +25.167779 -------------------------- Free energy: -528.150516 Extrapolated: -527.938799 Dipole-layer corrected work functions: 5.704795, 6.068664 eV Spin contamination: 0.009501 electrons Fermi level: -5.88673 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98473 0.29218 -5.98501 0.29238 0 344 -5.95285 0.26319 -5.95395 0.26441 0 345 -5.84411 0.09964 -5.84447 0.10014 0 346 -5.82569 0.07594 -5.82572 0.07596 1 343 -5.96082 0.27161 -5.96174 0.27253 1 344 -5.93952 0.24730 -5.94165 0.24998 1 345 -5.88340 0.16112 -5.88351 0.16130 1 346 -5.86277 0.12749 -5.86364 0.12886 Gap: 0.056 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00252 0.03613 -0.36509 1 O -0.00379 0.02251 0.53972 2 O -0.45971 -0.00130 -0.69721 3 O 0.45468 -0.00402 -0.69380 4 O 0.00019 -0.00407 -0.04297 5 O 0.00380 0.10674 0.24765 6 O 0.02438 0.00443 -0.05136 7 O -0.03071 0.00611 -0.05268 8 O -0.00030 0.00937 0.00202 9 O 0.00011 -0.00844 -0.08211 10 O -0.00006 -0.00269 -0.01369 11 O -0.01767 0.00995 -0.02263 12 O -0.03663 -0.02061 0.06057 13 O 0.02632 0.01920 0.00688 14 O -0.00522 -0.01577 -0.38176 15 O -0.00224 -0.03672 0.49147 16 O -0.45953 0.00223 -0.69810 17 O 0.46102 0.00371 -0.69895 18 O 0.00675 -0.00071 -0.03368 19 O -0.01087 -0.05433 0.43833 20 O -0.01050 -0.00767 -0.06785 21 O 0.01229 -0.01527 -0.06594 22 O -0.00157 -0.01791 0.09113 23 O 0.00500 0.07142 0.04059 24 O -0.00964 -0.00662 -0.00728 25 O 0.00590 0.00775 -0.00901 26 O 0.18515 -0.04828 0.53530 27 O 0.08215 -0.09027 0.04371 28 O 0.01541 0.02449 0.02279 29 O -0.00639 -0.01766 -0.34894 30 O -0.00193 0.01943 0.61869 31 O -0.45273 -0.00272 -0.68938 32 O 0.45275 -0.00253 -0.68907 33 O 0.00496 -0.03950 -0.06150 34 O -0.00813 -0.00015 0.50963 35 O -0.02613 0.01445 -0.01247 36 O 0.02780 0.01621 -0.01335 37 O -0.01846 -0.01769 0.00204 38 O -0.02091 -0.01892 -0.19034 39 O 0.01451 0.00653 0.01658 40 O -0.01541 -0.00918 0.02534 41 O -0.00941 0.04750 -0.01297 42 O 0.05474 -0.00578 0.00478 43 O 0.02168 0.01870 0.02040 44 O 0.00154 0.02950 1.38063 45 O -0.00526 -0.01201 1.40998 46 O 0.00170 -0.01810 1.33326 47 Ru -0.00083 0.01590 1.68543 48 Ru 0.00751 -0.05200 -2.41515 49 Ru 0.01016 0.00408 0.19466 50 Ru 0.01194 0.09432 -0.36089 51 Ru 0.00491 0.00374 0.02185 52 Ru 0.00204 -0.00803 0.00434 53 Ru -0.00949 0.04023 0.02811 54 Ru 0.00091 0.02965 -0.03528 55 Ru -0.00018 -0.00339 1.72315 56 Ru 0.00087 0.10964 -2.38999 57 Ru 0.00110 0.07738 0.20375 58 Ru 0.02143 0.01323 -0.30174 59 Ru 0.00693 0.00176 -0.00227 60 Ru 0.00184 0.00752 0.01108 61 Ru -0.00186 -0.03455 -0.03161 62 Ru 0.00243 -0.01161 1.68013 63 Ru -0.00157 -0.05943 -2.36142 64 Ru 0.00700 -0.07985 0.25629 65 Ru 0.00672 -0.12523 -0.37698 66 Ru -0.00008 0.00334 -0.01523 67 Ru 0.00187 0.01000 0.01724 68 O -0.00577 0.01584 -0.01901 69 O 0.00158 0.01005 -0.04888 70 O 0.05198 -0.09317 -0.00382 71 Ni -0.01569 -0.00011 0.00441 72 Ni -0.01154 -0.00493 -0.02016 73 Ni -0.01047 0.03165 -0.00968 74 O -0.42015 0.06610 -0.46680 75 H 0.03385 0.03212 -0.03468 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200009 0.006997 20.168960 ( 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 0.035714 -0.023685 23.328839 ( 0.0000, 0.0000, 0.0000) 9 O 3.191132 -0.002341 22.662511 ( 0.0000, 0.0000, 0.0000) 10 O 1.246228 1.564344 21.419142 ( 0.0000, 0.0000, 0.0000) 11 O 5.151640 1.563528 21.428754 ( 0.0000, 0.0000, 0.0000) 12 O 0.009175 0.016741 25.757619 ( 0.0000, 0.0000, 0.0000) 13 O 4.450187 1.505849 24.620748 ( 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 3.200476 3.119368 20.162577 ( 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 0.019853 3.081986 23.424306 ( 0.0000, 0.0000, 0.0000) 23 O 3.196749 3.084619 22.788425 ( 0.0000, 0.0000, 0.0000) 24 O 1.244851 4.644612 21.425835 ( 0.0000, 0.0000, 0.0000) 25 O 5.159403 4.647068 21.438902 ( 0.0000, 0.0000, 0.0000) 26 O -0.138003 3.131411 25.894606 ( 0.0000, 0.0000, 0.0000) 27 O 4.412315 4.788359 24.631058 ( 0.0000, 0.0000, 0.0000) 28 O 2.016761 4.774217 24.724899 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201836 6.212562 20.169404 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.050173 6.241720 23.326315 ( 0.0000, 0.0000, 0.0000) 38 O 3.196303 6.222417 22.553935 ( 0.0000, 0.0000, 0.0000) 39 O 1.245172 7.775970 21.384778 ( 0.0000, 0.0000, 0.0000) 40 O 5.157430 7.773720 21.401572 ( 0.0000, 0.0000, 0.0000) 41 O 0.007110 6.280683 25.740504 ( 0.0000, 0.0000, 0.0000) 42 O 4.414041 7.809425 24.633293 ( 0.0000, 0.0000, 0.0000) 43 O 2.014030 7.806991 24.662167 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002227 -0.000679 21.408018 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199556 1.561942 21.470163 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218371 -0.016366 24.975744 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028853 1.463106 24.617126 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002758 3.109557 21.452473 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201214 4.633169 21.450345 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224859 3.279763 24.827960 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002567 6.205373 21.443682 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196800 7.799807 21.439122 ( 0.0000, 0.0000, 0.0000) 68 O 3.327250 3.022874 26.496473 ( 0.0000, 0.0000, 0.0000) 69 O 3.230152 0.034925 26.652994 ( 0.0000, 0.0000, 0.0000) 70 O 1.983128 1.551430 24.680614 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.019345 7.768141 24.581406 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025349 4.761271 24.604007 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.208986 6.299892 24.501894 ( 0.0000, 0.0000, 1.1000) 74 O 0.436630 3.075181 27.187225 ( 0.0000, 0.0000, 0.0000) 75 H -0.321599 3.349631 27.742963 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 17:45:29 -2.24 +inf -544.499667 3 1 -0.0077 iter: 2 17:46:24 -1.20 -1.53 -666.464215 37 1 -0.0025 iter: 3 17:47:18 -1.55 -1.15 -528.670751 31 1 -0.0042 iter: 4 17:48:13 -2.15 -2.30 -528.097702 4 1 -0.0044 iter: 5 17:49:07 -2.75 -2.56 -528.005201 3 1 -0.0061 iter: 6 17:50:02 -3.57 -2.83 -527.980340 3 1 -0.0060 iter: 7 17:50:57 -3.48 -2.93 -528.032003 3 1 -0.0073 iter: 8 17:51:51 -4.17 -2.67 -527.949851 3 1 -0.0118 iter: 9 17:52:46 -4.25 -3.21 -527.944509 3 1 -0.0068 iter: 10 17:53:41 -4.67 -3.29 -527.943137 2 1 +0.0021 iter: 11 17:54:35 -5.11 -3.34 -527.946513 2 1 +0.0013 iter: 12 17:55:30 -5.25 -3.20 -527.942460 3 1 +0.0043 iter: 13 17:56:25 -5.27 -3.37 -527.941202 2 1 +0.0067 iter: 14 17:57:19 -5.06 -3.47 -527.940394 2 1 +0.0005 iter: 15 17:58:14 -5.32 -3.57 -527.941545 2 1 +0.0018 iter: 16 17:59:09 -5.21 -3.40 -527.941288 3 1 -0.0020 iter: 17 18:00:03 -5.25 -3.44 -527.940115 2 1 -0.0023 iter: 18 18:00:58 -5.50 -3.57 -527.939218 2 1 -0.0016 iter: 19 18:01:53 -5.74 -3.79 -527.938981 2 1 -0.0017 iter: 20 18:02:47 -5.98 -3.94 -527.938873 2 1 -0.0022 iter: 21 18:03:42 -6.91 -3.95 -527.938942 2 1 -0.0023 iter: 22 18:04:37 -6.55 -3.98 -527.938796 2 1 -0.0027 iter: 23 18:05:31 -6.50 -4.06 -527.938746 2 1 -0.0030 Converged after 23 iterations. Dipole moment: (-61.778298, -50.762538, -0.115589) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.002113) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000007) 2 O ( 0.000000, 0.000000, 0.000006) 3 O ( 0.000000, 0.000000, 0.000006) 4 O ( 0.000000, 0.000000, -0.000004) 5 O ( 0.000000, 0.000000, -0.000004) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, -0.000007) 9 O ( 0.000000, 0.000000, -0.000015) 10 O ( 0.000000, 0.000000, 0.000005) 11 O ( 0.000000, 0.000000, 0.000004) 12 O ( 0.000000, 0.000000, -0.000031) 13 O ( 0.000000, 0.000000, -0.000012) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000010) 16 O ( 0.000000, 0.000000, 0.000011) 17 O ( 0.000000, 0.000000, 0.000011) 18 O ( 0.000000, 0.000000, -0.000011) 19 O ( 0.000000, 0.000000, -0.000007) 20 O ( 0.000000, 0.000000, 0.000003) 21 O ( 0.000000, 0.000000, 0.000004) 22 O ( 0.000000, 0.000000, 0.000013) 23 O ( 0.000000, 0.000000, -0.000011) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000002) 26 O ( 0.000000, 0.000000, -0.000007) 27 O ( 0.000000, 0.000000, -0.000023) 28 O ( 0.000000, 0.000000, -0.000024) 29 O ( 0.000000, 0.000000, 0.000008) 30 O ( 0.000000, 0.000000, -0.000007) 31 O ( 0.000000, 0.000000, 0.000013) 32 O ( 0.000000, 0.000000, 0.000012) 33 O ( 0.000000, 0.000000, -0.000005) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000003) 36 O ( 0.000000, 0.000000, 0.000003) 37 O ( 0.000000, 0.000000, -0.000023) 38 O ( 0.000000, 0.000000, -0.000006) 39 O ( 0.000000, 0.000000, 0.000003) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, 0.000022) 42 O ( 0.000000, 0.000000, -0.000024) 43 O ( 0.000000, 0.000000, -0.000024) 44 O ( 0.000000, 0.000000, -0.000075) 45 O ( 0.000000, 0.000000, -0.000059) 46 O ( 0.000000, 0.000000, -0.000080) 47 Ru ( 0.000000, 0.000000, 0.000103) 48 Ru ( 0.000000, 0.000000, -0.000164) 49 Ru ( 0.000000, 0.000000, 0.000067) 50 Ru ( 0.000000, 0.000000, -0.000117) 51 Ru ( 0.000000, 0.000000, 0.000136) 52 Ru ( 0.000000, 0.000000, -0.000170) 53 Ru ( 0.000000, 0.000000, -0.000046) 54 Ru ( 0.000000, 0.000000, -0.000170) 55 Ru ( 0.000000, 0.000000, 0.000044) 56 Ru ( 0.000000, 0.000000, -0.000237) 57 Ru ( 0.000000, 0.000000, 0.000090) 58 Ru ( 0.000000, 0.000000, 0.000012) 59 Ru ( 0.000000, 0.000000, 0.000163) 60 Ru ( 0.000000, 0.000000, -0.000270) 61 Ru ( 0.000000, 0.000000, -0.000054) 62 Ru ( 0.000000, 0.000000, 0.000212) 63 Ru ( 0.000000, 0.000000, -0.000306) 64 Ru ( 0.000000, 0.000000, 0.000098) 65 Ru ( 0.000000, 0.000000, -0.000038) 66 Ru ( 0.000000, 0.000000, 0.000011) 67 Ru ( 0.000000, 0.000000, -0.000053) 68 O ( 0.000000, 0.000000, 0.000018) 69 O ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, -0.000008) 71 Ni ( 0.000000, 0.000000, -0.000056) 72 Ni ( 0.000000, 0.000000, -0.000505) 73 Ni ( 0.000000, 0.000000, -0.000397) 74 O ( 0.000000, 0.000000, 0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.039292 Potential: -552.151592 External: +0.000000 XC: -395.771069 Entropy (-ST): -0.423446 Local: +25.156346 -------------------------- Free energy: -528.150469 Extrapolated: -527.938746 Dipole-layer corrected work functions: 5.700605, 6.051292 eV Spin contamination: 0.001328 electrons Fermi level: -5.87595 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97242 0.29106 -5.97250 0.29112 0 344 -5.94535 0.26676 -5.94557 0.26699 0 345 -5.83325 0.09954 -5.83335 0.09967 0 346 -5.81526 0.07634 -5.81540 0.07651 1 343 -5.95302 0.27456 -5.95322 0.27475 1 344 -5.92562 0.24326 -5.92600 0.24375 1 345 -5.87448 0.16422 -5.87449 0.16424 1 346 -5.85201 0.12752 -5.85219 0.12780 Gap: 0.051 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00238 0.03665 -0.36064 1 O -0.00389 0.02291 0.54221 2 O -0.46117 -0.00134 -0.69040 3 O 0.45604 -0.00405 -0.68704 4 O 0.00296 -0.00880 -0.00147 5 O 0.00433 0.10591 0.25770 6 O 0.02144 0.00518 -0.04837 7 O -0.02738 0.00702 -0.04870 8 O 0.00699 0.03503 0.02191 9 O 0.00168 -0.00703 -0.01399 10 O -0.00125 0.00561 -0.00583 11 O 0.00504 0.00715 -0.00891 12 O -0.01775 0.00962 0.00844 13 O 0.01751 0.00621 0.03109 14 O -0.00581 -0.01776 -0.37705 15 O -0.00236 -0.03757 0.49279 16 O -0.46068 0.00225 -0.69109 17 O 0.46223 0.00366 -0.69205 18 O 0.00654 0.00288 0.01315 19 O -0.01083 -0.05184 0.43389 20 O -0.01223 -0.00783 -0.06634 21 O 0.01470 -0.01477 -0.06232 22 O 0.00367 -0.00662 0.07839 23 O 0.00110 0.03077 0.03387 24 O -0.00968 -0.00362 0.00186 25 O 0.01242 0.00369 0.00467 26 O -0.14134 0.00303 -0.20802 27 O 0.03842 -0.00888 0.04617 28 O -0.00539 0.03833 0.03819 29 O -0.00587 -0.01777 -0.34501 30 O -0.00208 0.01954 0.62193 31 O -0.45366 -0.00278 -0.68249 32 O 0.45365 -0.00246 -0.68221 33 O 0.00664 -0.01418 -0.01638 34 O -0.00824 -0.00543 0.50712 35 O -0.02885 0.01400 -0.00980 36 O 0.03106 0.01536 -0.00883 37 O -0.01290 -0.01474 -0.00993 38 O -0.01524 0.00383 0.01546 39 O 0.00611 0.00145 0.01124 40 O 0.00214 -0.00199 0.02654 41 O -0.01237 0.01386 -0.01698 42 O -0.00407 -0.01395 0.00218 43 O 0.00101 -0.01332 0.00636 44 O 0.00152 0.02915 1.40071 45 O -0.00528 -0.01194 1.43204 46 O 0.00159 -0.01780 1.35364 47 Ru -0.00068 0.01642 1.68799 48 Ru 0.00757 -0.05000 -2.38530 49 Ru 0.01007 0.00305 0.20637 50 Ru 0.01038 0.09532 -0.35364 51 Ru -0.01037 0.01876 0.03496 52 Ru -0.00391 0.03528 -0.02050 53 Ru 0.02785 0.03157 -0.02293 54 Ru 0.01008 -0.01731 0.02443 55 Ru -0.00019 -0.00352 1.72658 56 Ru 0.00108 0.10868 -2.36043 57 Ru 0.00160 0.07962 0.22149 58 Ru 0.02030 0.01300 -0.29353 59 Ru 0.00379 -0.00932 0.01088 60 Ru -0.00077 -0.05130 -0.05276 61 Ru 0.01973 -0.07049 0.00452 62 Ru 0.00237 -0.01186 1.68201 63 Ru -0.00153 -0.06020 -2.33280 64 Ru 0.00786 -0.08079 0.27271 65 Ru 0.00558 -0.12542 -0.37154 66 Ru -0.00022 0.01229 0.00243 67 Ru 0.00264 0.01590 -0.07840 68 O -0.00818 0.00190 -0.01964 69 O 0.00322 0.01941 0.03314 70 O 0.01726 -0.04554 0.01842 71 Ni -0.01045 -0.00757 0.02151 72 Ni -0.00247 0.00782 0.01587 73 Ni 0.03000 0.00649 -0.00739 74 O 0.14176 0.00464 0.04043 75 H -0.08922 0.12317 0.06335 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200013 0.006838 20.168819 ( 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 0.035554 -0.023271 23.329069 ( 0.0000, 0.0000, 0.0000) 9 O 3.191270 -0.002459 22.662088 ( 0.0000, 0.0000, 0.0000) 10 O 1.246179 1.564363 21.419051 ( 0.0000, 0.0000, 0.0000) 11 O 5.151650 1.563615 21.428515 ( 0.0000, 0.0000, 0.0000) 12 O 0.008714 0.016985 25.757807 ( 0.0000, 0.0000, 0.0000) 13 O 4.450382 1.505955 24.621020 ( 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 3.200521 3.119342 20.162633 ( 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 0.019939 3.081827 23.425031 ( 0.0000, 0.0000, 0.0000) 23 O 3.196761 3.085126 22.788687 ( 0.0000, 0.0000, 0.0000) 24 O 1.244671 4.644553 21.425786 ( 0.0000, 0.0000, 0.0000) 25 O 5.159532 4.647114 21.438818 ( 0.0000, 0.0000, 0.0000) 26 O -0.139568 3.131308 25.891856 ( 0.0000, 0.0000, 0.0000) 27 O 4.412942 4.788204 24.631693 ( 0.0000, 0.0000, 0.0000) 28 O 2.016787 4.774730 24.724988 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201824 6.212343 20.169004 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049903 6.241442 23.326243 ( 0.0000, 0.0000, 0.0000) 38 O 3.196067 6.222427 22.553977 ( 0.0000, 0.0000, 0.0000) 39 O 1.245215 7.776014 21.384959 ( 0.0000, 0.0000, 0.0000) 40 O 5.157411 7.773651 21.401887 ( 0.0000, 0.0000, 0.0000) 41 O 0.006905 6.280848 25.740192 ( 0.0000, 0.0000, 0.0000) 42 O 4.413993 7.809095 24.633169 ( 0.0000, 0.0000, 0.0000) 43 O 2.014055 7.806658 24.662157 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001997 -0.000421 21.408574 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199471 1.562439 21.469772 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218748 -0.015928 24.975340 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029008 1.462956 24.617207 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002778 3.109434 21.452590 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201143 4.632430 21.449396 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225102 3.278544 24.827849 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002516 6.205545 21.443673 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196794 7.800029 21.437822 ( 0.0000, 0.0000, 0.0000) 68 O 3.327041 3.022848 26.496193 ( 0.0000, 0.0000, 0.0000) 69 O 3.230327 0.035415 26.653232 ( 0.0000, 0.0000, 0.0000) 70 O 1.983361 1.550687 24.680738 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.019136 7.768020 24.581725 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025428 4.761368 24.604022 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.209527 6.299861 24.501527 ( 0.0000, 0.0000, 1.1000) 74 O 0.438601 3.074511 27.186759 ( 0.0000, 0.0000, 0.0000) 75 H -0.322386 3.349395 27.743233 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:08:01 -3.66 +inf -528.347500 4 1 -0.0037 iter: 2 18:08:56 -2.74 -2.31 -533.155127 3 1 -0.0019 iter: 3 18:09:50 -3.15 -1.78 -528.310976 4 1 -0.0027 iter: 4 18:10:45 -3.16 -2.36 -527.946150 2 1 -0.0044 iter: 5 18:11:40 -4.01 -3.44 -527.944918 2 1 -0.0047 iter: 6 18:12:34 -4.63 -3.54 -527.941923 3 1 -0.0022 iter: 7 18:13:29 -4.85 -3.72 -527.941481 2 1 -0.0007 iter: 8 18:14:24 -5.57 -3.73 -527.940788 2 1 -0.0009 iter: 9 18:15:18 -5.96 -3.93 -527.940676 2 1 -0.0009 iter: 10 18:16:13 -6.37 -3.94 -527.940692 2 1 -0.0012 iter: 11 18:17:08 -6.15 -3.97 -527.941615 2 1 -0.0010 iter: 12 18:18:03 -6.17 -3.68 -527.940707 2 1 -0.0015 iter: 13 18:18:57 -6.79 -4.03 -527.940656 2 1 -0.0006 Converged after 13 iterations. Dipole moment: (-61.616513, -50.869600, -0.114377) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000387) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000003) 1 O ( 0.000000, 0.000000, 0.000008) 2 O ( 0.000000, 0.000000, 0.000008) 3 O ( 0.000000, 0.000000, 0.000008) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, -0.000004) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, 0.000005) 11 O ( 0.000000, 0.000000, 0.000004) 12 O ( 0.000000, 0.000000, -0.000006) 13 O ( 0.000000, 0.000000, -0.000009) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000007) 16 O ( 0.000000, 0.000000, 0.000010) 17 O ( 0.000000, 0.000000, 0.000010) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, -0.000004) 20 O ( 0.000000, 0.000000, 0.000003) 21 O ( 0.000000, 0.000000, 0.000003) 22 O ( 0.000000, 0.000000, 0.000008) 23 O ( 0.000000, 0.000000, -0.000004) 24 O ( 0.000000, 0.000000, 0.000003) 25 O ( 0.000000, 0.000000, 0.000001) 26 O ( 0.000000, 0.000000, -0.000004) 27 O ( 0.000000, 0.000000, -0.000022) 28 O ( 0.000000, 0.000000, -0.000021) 29 O ( 0.000000, 0.000000, 0.000008) 30 O ( 0.000000, 0.000000, 0.000006) 31 O ( 0.000000, 0.000000, 0.000012) 32 O ( 0.000000, 0.000000, 0.000012) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000003) 36 O ( 0.000000, 0.000000, 0.000002) 37 O ( 0.000000, 0.000000, -0.000015) 38 O ( 0.000000, 0.000000, -0.000016) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, 0.000003) 41 O ( 0.000000, 0.000000, 0.000005) 42 O ( 0.000000, 0.000000, -0.000023) 43 O ( 0.000000, 0.000000, -0.000023) 44 O ( 0.000000, 0.000000, 0.000006) 45 O ( 0.000000, 0.000000, 0.000008) 46 O ( 0.000000, 0.000000, 0.000021) 47 Ru ( 0.000000, 0.000000, 0.000120) 48 Ru ( 0.000000, 0.000000, 0.000021) 49 Ru ( 0.000000, 0.000000, 0.000045) 50 Ru ( 0.000000, 0.000000, -0.000064) 51 Ru ( 0.000000, 0.000000, 0.000068) 52 Ru ( 0.000000, 0.000000, -0.000093) 53 Ru ( 0.000000, 0.000000, -0.000035) 54 Ru ( 0.000000, 0.000000, -0.000051) 55 Ru ( 0.000000, 0.000000, 0.000057) 56 Ru ( 0.000000, 0.000000, 0.000068) 57 Ru ( 0.000000, 0.000000, 0.000053) 58 Ru ( 0.000000, 0.000000, -0.000011) 59 Ru ( 0.000000, 0.000000, 0.000168) 60 Ru ( 0.000000, 0.000000, -0.000088) 61 Ru ( 0.000000, 0.000000, -0.000047) 62 Ru ( 0.000000, 0.000000, 0.000193) 63 Ru ( 0.000000, 0.000000, 0.000034) 64 Ru ( 0.000000, 0.000000, 0.000044) 65 Ru ( 0.000000, 0.000000, -0.000020) 66 Ru ( 0.000000, 0.000000, 0.000032) 67 Ru ( 0.000000, 0.000000, 0.000070) 68 O ( 0.000000, 0.000000, 0.000013) 69 O ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, -0.000007) 71 Ni ( 0.000000, 0.000000, -0.000073) 72 Ni ( 0.000000, 0.000000, -0.000480) 73 Ni ( 0.000000, 0.000000, -0.000496) 74 O ( 0.000000, 0.000000, 0.000002) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.503621 Potential: -551.646660 External: +0.000000 XC: -395.700908 Entropy (-ST): -0.423260 Local: +25.114921 -------------------------- Free energy: -528.152286 Extrapolated: -527.940656 Dipole-layer corrected work functions: 5.700611, 6.047620 eV Spin contamination: 0.001443 electrons Fermi level: -5.87412 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97090 0.29129 -5.97094 0.29132 0 344 -5.94392 0.26719 -5.94382 0.26708 0 345 -5.83133 0.09941 -5.83136 0.09946 0 346 -5.81339 0.07631 -5.81341 0.07632 1 343 -5.95152 0.27488 -5.95144 0.27480 1 344 -5.92368 0.24311 -5.92400 0.24353 1 345 -5.87277 0.16442 -5.87273 0.16436 1 346 -5.85014 0.12745 -5.85020 0.12756 Gap: 0.051 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00236 0.03721 -0.36312 1 O -0.00394 0.02255 0.54058 2 O -0.45872 -0.00133 -0.69567 3 O 0.45364 -0.00405 -0.69231 4 O 0.00117 -0.02988 -0.01292 5 O 0.00366 0.10534 0.25036 6 O 0.02497 0.00489 -0.05029 7 O -0.03089 0.00670 -0.05089 8 O -0.00044 0.03133 0.00366 9 O 0.00695 -0.00379 -0.01515 10 O -0.00172 0.00579 -0.00630 11 O 0.00512 0.00596 -0.01500 12 O -0.02505 0.02820 0.01820 13 O -0.00425 0.02261 0.02013 14 O -0.00680 -0.01662 -0.38036 15 O -0.00258 -0.03726 0.49237 16 O -0.45840 0.00218 -0.69613 17 O 0.45992 0.00354 -0.69711 18 O 0.00487 0.00714 0.01642 19 O -0.01057 -0.05200 0.43023 20 O -0.00844 -0.00739 -0.06878 21 O 0.01088 -0.01449 -0.06529 22 O 0.00556 -0.01184 0.04139 23 O -0.00049 0.03450 0.01214 24 O -0.00759 -0.00450 -0.00341 25 O 0.00993 0.00435 -0.00309 26 O -0.18587 0.01696 -0.46391 27 O 0.04539 0.01088 0.03591 28 O -0.01377 0.05584 0.02416 29 O -0.00585 -0.01897 -0.34705 30 O -0.00219 0.01969 0.61908 31 O -0.45125 -0.00269 -0.68756 32 O 0.45125 -0.00238 -0.68718 33 O 0.00196 -0.00526 -0.03475 34 O -0.00834 -0.00283 0.50497 35 O -0.02477 0.01377 -0.01323 36 O 0.02697 0.01504 -0.01264 37 O -0.01227 -0.02307 -0.01760 38 O -0.01336 0.00639 0.01942 39 O 0.00394 0.00025 0.01290 40 O 0.00257 -0.00495 0.02485 41 O -0.01382 0.01234 -0.00797 42 O -0.00243 -0.03096 -0.00515 43 O -0.00466 -0.01985 0.00451 44 O 0.00143 0.02985 1.40995 45 O -0.00519 -0.01242 1.44105 46 O 0.00155 -0.01793 1.36414 47 Ru -0.00070 0.01637 1.68312 48 Ru 0.00762 -0.05039 -2.38901 49 Ru 0.01020 0.00184 0.19709 50 Ru 0.01062 0.09304 -0.35726 51 Ru 0.00060 0.00940 0.02163 52 Ru -0.00197 0.01412 -0.01738 53 Ru 0.00942 0.00355 -0.00342 54 Ru 0.01211 -0.01570 0.02876 55 Ru -0.00007 -0.00327 1.72151 56 Ru 0.00116 0.10897 -2.36299 57 Ru 0.00221 0.08101 0.21062 58 Ru 0.02059 0.01403 -0.29807 59 Ru 0.00262 -0.00330 0.00833 60 Ru 0.00135 -0.01703 -0.01927 61 Ru 0.01119 -0.01464 -0.01264 62 Ru 0.00238 -0.01204 1.67781 63 Ru -0.00153 -0.06017 -2.33503 64 Ru 0.00821 -0.08192 0.26436 65 Ru 0.00597 -0.12423 -0.37470 66 Ru 0.00118 0.00435 0.00394 67 Ru -0.00006 0.00085 -0.03504 68 O -0.01303 0.00698 -0.00029 69 O 0.00606 0.02419 0.02202 70 O 0.02050 -0.04591 0.01452 71 Ni -0.00610 -0.00444 0.01596 72 Ni 0.00141 0.00572 0.02007 73 Ni 0.02361 0.00219 -0.02410 74 O 0.20262 -0.02429 0.25246 75 H 0.00404 0.04611 -0.00716 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200552 0.005073 20.167525 ( 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 0.036012 -0.014979 23.333417 ( 0.0000, 0.0000, 0.0000) 9 O 3.192185 -0.004414 22.656448 ( 0.0000, 0.0000, 0.0000) 10 O 1.245822 1.565117 21.417460 ( 0.0000, 0.0000, 0.0000) 11 O 5.152216 1.565068 21.425677 ( 0.0000, 0.0000, 0.0000) 12 O 0.003269 0.018254 25.760969 ( 0.0000, 0.0000, 0.0000) 13 O 4.455207 1.507102 24.627447 ( 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 3.201848 3.119591 20.164336 ( 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 0.021073 3.079466 23.442365 ( 0.0000, 0.0000, 0.0000) 23 O 3.196920 3.093046 22.796065 ( 0.0000, 0.0000, 0.0000) 24 O 1.241956 4.643575 21.425755 ( 0.0000, 0.0000, 0.0000) 25 O 5.162300 4.647984 21.439089 ( 0.0000, 0.0000, 0.0000) 26 O -0.165124 3.131123 25.861084 ( 0.0000, 0.0000, 0.0000) 27 O 4.422849 4.785405 24.642094 ( 0.0000, 0.0000, 0.0000) 28 O 2.016530 4.783763 24.731320 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202903 6.208313 20.163951 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.046299 6.237412 23.325173 ( 0.0000, 0.0000, 0.0000) 38 O 3.192282 6.222604 22.555192 ( 0.0000, 0.0000, 0.0000) 39 O 1.246786 7.776459 21.387494 ( 0.0000, 0.0000, 0.0000) 40 O 5.157369 7.772904 21.407633 ( 0.0000, 0.0000, 0.0000) 41 O 0.003899 6.284384 25.735176 ( 0.0000, 0.0000, 0.0000) 42 O 4.413480 7.805283 24.632061 ( 0.0000, 0.0000, 0.0000) 43 O 2.014586 7.802443 24.662171 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001332 0.004386 21.417524 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198295 1.571339 21.464455 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.225569 -0.006514 24.968650 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.031734 1.460450 24.619958 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003576 3.107198 21.454959 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200526 4.619288 21.434475 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228924 3.258083 24.826831 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002120 6.208884 21.443307 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197233 7.804622 21.416926 ( 0.0000, 0.0000, 0.0000) 68 O 3.324544 3.022918 26.491193 ( 0.0000, 0.0000, 0.0000) 69 O 3.231707 0.041189 26.659130 ( 0.0000, 0.0000, 0.0000) 70 O 1.987928 1.539054 24.684212 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016128 7.766286 24.586806 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025571 4.762978 24.605806 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.217275 6.301368 24.498672 ( 0.0000, 0.0000, 1.1000) 74 O 0.463388 3.073911 27.176711 ( 0.0000, 0.0000, 0.0000) 75 H -0.341530 3.367685 27.754796 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:21:27 -1.61 +inf -535.097523 35 1 -0.0001 iter: 2 18:22:22 -1.29 -1.64 -637.154456 37 1 -0.0002 iter: 3 18:23:16 -1.56 -1.19 -529.314731 35 1 -0.0009 iter: 4 18:24:11 -2.23 -2.05 -528.107533 4 1 -0.0009 iter: 5 18:25:05 -2.73 -2.55 -528.056416 3 1 -0.0008 iter: 6 18:26:00 -3.47 -2.60 -528.184070 4 1 -0.0006 iter: 7 18:26:55 -3.57 -2.39 -527.958660 2 1 -0.0011 iter: 8 18:27:49 -3.56 -2.71 -527.903314 3 1 -0.0012 iter: 9 18:28:44 -3.88 -2.85 -527.957927 3 1 -0.0014 iter: 10 18:29:39 -3.78 -2.59 -527.867096 3 1 -0.0018 iter: 11 18:30:33 -3.79 -2.92 -527.861668 3 1 -0.0020 iter: 12 18:31:28 -4.12 -2.96 -527.855834 3 1 -0.0011 iter: 13 18:32:23 -4.97 -3.10 -527.861222 2 1 -0.0026 iter: 14 18:33:17 -4.73 -2.95 -527.851576 3 1 -0.0005 iter: 15 18:34:12 -4.44 -3.19 -527.849173 3 1 -0.0031 iter: 16 18:35:07 -4.38 -3.26 -527.850566 2 1 -0.0005 iter: 17 18:36:01 -4.78 -3.14 -527.862935 3 1 -0.0055 iter: 18 18:36:56 -4.48 -2.93 -527.845462 2 1 -0.0034 iter: 19 18:37:50 -4.38 -3.34 -527.844458 2 1 -0.0073 iter: 20 18:38:45 -4.45 -3.38 -527.844046 2 1 -0.0066 iter: 21 18:39:40 -4.84 -3.39 -527.865180 3 1 -0.0108 iter: 22 18:40:34 -4.70 -2.92 -527.842429 3 1 -0.0121 iter: 23 18:41:29 -4.86 -3.60 -527.842181 2 1 -0.0138 iter: 24 18:42:24 -5.24 -3.68 -527.842142 2 1 -0.0169 iter: 25 18:43:18 -5.45 -3.74 -527.843594 2 1 -0.0111 iter: 26 18:44:13 -5.45 -3.43 -527.842617 2 1 -0.0152 iter: 27 18:45:07 -5.89 -3.63 -527.842023 2 1 -0.0069 iter: 28 18:46:02 -5.95 -3.89 -527.841943 2 1 -0.0013 iter: 29 18:46:57 -5.95 -3.96 -527.841849 2 1 -0.0010 iter: 30 18:47:51 -6.12 -3.88 -527.842061 2 1 -0.0013 iter: 31 18:48:46 -6.09 -3.85 -527.841708 2 1 +0.0011 iter: 32 18:49:41 -5.78 -4.11 -527.841697 2 1 +0.0012 iter: 33 18:50:35 -6.02 -4.10 -527.841721 2 1 +0.0017 Converged after 33 iterations. Dipole moment: (-59.581380, -52.625477, -0.126504) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000864) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000014) 1 O ( 0.000000, 0.000000, 0.000011) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, -0.000013) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, 0.000014) 10 O ( 0.000000, 0.000000, 0.000014) 11 O ( 0.000000, 0.000000, 0.000008) 12 O ( 0.000000, 0.000000, 0.000066) 13 O ( 0.000000, 0.000000, 0.000004) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000021) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000024) 19 O ( 0.000000, 0.000000, -0.000003) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000011) 23 O ( 0.000000, 0.000000, -0.000007) 24 O ( 0.000000, 0.000000, 0.000006) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000005) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000007) 31 O ( 0.000000, 0.000000, 0.000006) 32 O ( 0.000000, 0.000000, 0.000006) 33 O ( 0.000000, 0.000000, -0.000017) 34 O ( 0.000000, 0.000000, -0.000003) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000017) 38 O ( 0.000000, 0.000000, 0.000054) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, 0.000004) 41 O ( 0.000000, 0.000000, -0.000293) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000014) 44 O ( 0.000000, 0.000000, 0.000041) 45 O ( 0.000000, 0.000000, -0.000024) 46 O ( 0.000000, 0.000000, 0.000079) 47 Ru ( 0.000000, 0.000000, 0.000132) 48 Ru ( 0.000000, 0.000000, -0.000150) 49 Ru ( 0.000000, 0.000000, -0.000009) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000167) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, 0.000431) 55 Ru ( 0.000000, 0.000000, -0.000008) 56 Ru ( 0.000000, 0.000000, 0.000091) 57 Ru ( 0.000000, 0.000000, -0.000010) 58 Ru ( 0.000000, 0.000000, -0.000033) 59 Ru ( 0.000000, 0.000000, 0.000299) 60 Ru ( 0.000000, 0.000000, -0.000338) 61 Ru ( 0.000000, 0.000000, -0.000073) 62 Ru ( 0.000000, 0.000000, -0.000006) 63 Ru ( 0.000000, 0.000000, 0.000488) 64 Ru ( 0.000000, 0.000000, -0.000012) 65 Ru ( 0.000000, 0.000000, 0.000030) 66 Ru ( 0.000000, 0.000000, 0.000157) 67 Ru ( 0.000000, 0.000000, 0.000013) 68 O ( 0.000000, 0.000000, -0.000014) 69 O ( 0.000000, 0.000000, -0.000012) 70 O ( 0.000000, 0.000000, 0.000010) 71 Ni ( 0.000000, 0.000000, -0.000148) 72 Ni ( 0.000000, 0.000000, -0.000792) 73 Ni ( 0.000000, 0.000000, 0.000867) 74 O ( 0.000000, 0.000000, 0.000012) 75 H ( 0.000000, 0.000000, 0.000001) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +390.703081 Potential: -548.865772 External: +0.000000 XC: -394.593313 Entropy (-ST): -0.421265 Local: +25.124916 -------------------------- Free energy: -528.052354 Extrapolated: -527.841721 Dipole-layer corrected work functions: 5.699342, 6.083145 eV Spin contamination: 0.002699 electrons Fermi level: -5.89124 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.99270 0.29461 -5.99281 0.29468 0 344 -5.96293 0.26916 -5.96272 0.26894 0 345 -5.84846 0.09941 -5.84845 0.09940 0 346 -5.82822 0.07363 -5.82804 0.07343 1 343 -5.97045 0.27660 -5.97028 0.27644 1 344 -5.93766 0.23891 -5.93766 0.23892 1 345 -5.89090 0.16610 -5.89085 0.16602 1 346 -5.86623 0.12583 -5.86611 0.12564 Gap: 0.047 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00157 0.04154 -0.35999 1 O -0.00420 0.01656 0.53623 2 O -0.45685 -0.00114 -0.69560 3 O 0.45125 -0.00358 -0.69240 4 O 0.00205 0.10374 -0.09403 5 O -0.00662 0.10053 0.31687 6 O 0.02634 0.00540 -0.03894 7 O -0.03310 0.00793 -0.03803 8 O -0.01096 -0.17310 -0.01752 9 O 0.02980 0.08878 -0.10364 10 O 0.01381 0.03159 0.02926 11 O -0.06347 0.03706 0.03675 12 O 0.01151 -0.02241 0.02129 13 O -0.06655 0.02548 -0.07691 14 O -0.00894 -0.01500 -0.37503 15 O -0.00364 -0.03231 0.49500 16 O -0.45718 0.00201 -0.69546 17 O 0.45843 0.00298 -0.69647 18 O -0.00720 -0.05666 -0.21559 19 O -0.00727 -0.04742 0.44884 20 O -0.00601 -0.01040 -0.06328 21 O 0.00793 -0.01799 -0.05648 22 O 0.03278 -0.01652 -0.31685 23 O -0.00791 -0.08522 -0.09975 24 O 0.02809 0.00621 -0.02304 25 O -0.03348 -0.02596 -0.02078 26 O 0.37076 0.03789 0.61490 27 O -0.15215 -0.09589 -0.00001 28 O 0.13718 -0.23297 0.01239 29 O -0.00615 -0.02070 -0.34685 30 O -0.00375 0.02230 0.59641 31 O -0.44914 -0.00269 -0.68679 32 O 0.44915 -0.00196 -0.68668 33 O -0.01870 0.01261 -0.02380 34 O -0.01063 0.01479 0.50328 35 O -0.02400 0.01238 -0.00518 36 O 0.02616 0.01177 -0.00452 37 O 0.01359 0.05427 0.03559 38 O 0.03662 -0.03824 -0.27731 39 O -0.05369 0.05511 -0.02538 40 O -0.00887 0.05392 -0.03795 41 O -0.00918 -0.02660 0.09880 42 O 0.06245 0.09710 -0.00351 43 O 0.06484 0.12503 0.01939 44 O 0.00123 0.03025 1.40132 45 O -0.00594 -0.01107 1.43441 46 O 0.00098 -0.01872 1.36005 47 Ru -0.00056 0.01600 1.68209 48 Ru 0.00869 -0.05369 -2.37592 49 Ru 0.00985 0.01385 0.14555 50 Ru 0.01368 0.07124 -0.33338 51 Ru 0.09260 -0.11261 -0.07834 52 Ru 0.02237 -0.19113 0.12619 53 Ru -0.14984 -0.49211 0.52147 54 Ru 0.01288 0.15684 0.04104 55 Ru -0.00021 -0.00260 1.71934 56 Ru 0.00301 0.10702 -2.34969 57 Ru 0.00585 0.07250 0.13672 58 Ru 0.02264 0.01219 -0.28674 59 Ru -0.02238 0.07228 0.08835 60 Ru 0.01317 0.44499 0.41805 61 Ru -0.03735 0.63982 -0.23270 62 Ru 0.00221 -0.01228 1.67932 63 Ru -0.00058 -0.05546 -2.31942 64 Ru 0.01202 -0.09562 0.20767 65 Ru 0.00911 -0.10809 -0.35976 66 Ru 0.02701 -0.09921 0.07268 67 Ru -0.01870 -0.32057 0.45645 68 O -0.00056 -0.08102 0.32592 69 O 0.01217 -0.03011 -0.50457 70 O -0.02181 0.11181 -0.03039 71 Ni 0.04675 0.01128 -0.11669 72 Ni 0.01515 -0.03685 -0.07001 73 Ni -0.07122 -0.12439 -0.05473 74 O -1.90788 0.64635 0.56343 75 H 1.57575 -0.52199 -1.03227 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200206 0.006555 20.168493 ( 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 0.036144 -0.021578 23.330048 ( 0.0000, 0.0000, 0.0000) 9 O 3.191315 -0.002619 22.661125 ( 0.0000, 0.0000, 0.0000) 10 O 1.246186 1.564715 21.418743 ( 0.0000, 0.0000, 0.0000) 11 O 5.151790 1.564034 21.428132 ( 0.0000, 0.0000, 0.0000) 12 O 0.007931 0.017188 25.758460 ( 0.0000, 0.0000, 0.0000) 13 O 4.451261 1.506201 24.622505 ( 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 3.200895 3.119484 20.162892 ( 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 0.020196 3.081310 23.428535 ( 0.0000, 0.0000, 0.0000) 23 O 3.196788 3.086516 22.790340 ( 0.0000, 0.0000, 0.0000) 24 O 1.244236 4.644374 21.425841 ( 0.0000, 0.0000, 0.0000) 25 O 5.160146 4.647270 21.439091 ( 0.0000, 0.0000, 0.0000) 26 O -0.144976 3.131834 25.885539 ( 0.0000, 0.0000, 0.0000) 27 O 4.414608 4.787811 24.633874 ( 0.0000, 0.0000, 0.0000) 28 O 2.016710 4.776580 24.727191 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202215 6.211582 20.168148 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049355 6.240744 23.325956 ( 0.0000, 0.0000, 0.0000) 38 O 3.195371 6.222496 22.554227 ( 0.0000, 0.0000, 0.0000) 39 O 1.245537 7.776122 21.385408 ( 0.0000, 0.0000, 0.0000) 40 O 5.157483 7.773635 21.403168 ( 0.0000, 0.0000, 0.0000) 41 O 0.006279 6.281546 25.739516 ( 0.0000, 0.0000, 0.0000) 42 O 4.413972 7.808548 24.633123 ( 0.0000, 0.0000, 0.0000) 43 O 2.014168 7.806121 24.662280 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001727 0.000348 21.410228 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199340 1.563831 21.469103 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219910 -0.015042 24.974955 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029705 1.462522 24.618357 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002925 3.109039 21.453330 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201168 4.630693 21.447707 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225832 3.276237 24.827174 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002603 6.205988 21.443777 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196921 7.800273 21.434853 ( 0.0000, 0.0000, 0.0000) 68 O 3.326686 3.022889 26.495938 ( 0.0000, 0.0000, 0.0000) 69 O 3.230394 0.036205 26.654022 ( 0.0000, 0.0000, 0.0000) 70 O 1.984299 1.548612 24.681688 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018688 7.767701 24.582508 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025302 4.761748 24.604714 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.210758 6.300153 24.501235 ( 0.0000, 0.0000, 1.1000) 74 O 0.440797 3.076997 27.187862 ( 0.0000, 0.0000, 0.0000) 75 H -0.323726 3.355769 27.744428 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 18:53:05 -1.82 +inf -528.511382 37 1 +0.0038 iter: 2 18:54:00 -2.60 -2.25 -529.756980 4 1 -0.0004 iter: 3 18:54:54 -3.04 -2.00 -528.108810 3 1 +0.0046 iter: 4 18:55:49 -3.52 -2.67 -528.043375 3 1 +0.0058 iter: 5 18:56:44 -3.67 -2.77 -527.997738 3 1 +0.0033 iter: 6 18:57:38 -3.62 -2.86 -528.043704 3 1 +0.0007 iter: 7 18:58:33 -3.98 -2.63 -527.994049 3 1 +0.0013 iter: 8 18:59:28 -4.23 -2.77 -527.970783 3 1 +0.0013 iter: 9 19:00:22 -4.25 -2.91 -527.956224 2 1 +0.0017 iter: 10 19:01:17 -4.71 -3.14 -527.965822 2 1 +0.0007 iter: 11 19:02:12 -4.62 -2.93 -527.949699 3 1 +0.0006 iter: 12 19:03:06 -4.59 -3.26 -527.948236 2 1 +0.0007 iter: 13 19:04:01 -4.45 -3.27 -527.945222 3 1 +0.0011 iter: 14 19:04:56 -4.22 -3.35 -527.944171 2 1 +0.0007 iter: 15 19:05:50 -4.60 -3.42 -527.944735 2 1 +0.0003 iter: 16 19:06:45 -4.94 -3.35 -527.943518 3 1 +0.0004 iter: 17 19:07:40 -4.88 -3.51 -527.942851 2 1 +0.0005 iter: 18 19:08:34 -5.14 -3.64 -527.942776 3 1 +0.0005 iter: 19 19:09:29 -5.08 -3.69 -527.942613 2 1 +0.0007 iter: 20 19:10:24 -5.50 -3.71 -527.942550 2 1 +0.0004 iter: 21 19:11:18 -5.82 -3.84 -527.942521 2 1 +0.0002 iter: 22 19:12:13 -5.72 -3.78 -527.942471 2 1 +0.0001 iter: 23 19:13:08 -6.05 -3.93 -527.942502 2 1 +0.0002 iter: 24 19:14:02 -6.25 -3.83 -527.942479 2 1 +0.0002 iter: 25 19:14:57 -6.65 -4.01 -527.942462 2 1 +0.0002 Converged after 25 iterations. Dipole moment: (-61.278668, -51.149424, -0.115576) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000141) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000005) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000007) 3 O ( 0.000000, 0.000000, 0.000007) 4 O ( 0.000000, 0.000000, -0.000006) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000009) 9 O ( 0.000000, 0.000000, -0.000013) 10 O ( 0.000000, 0.000000, 0.000006) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, 0.000119) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, -0.000003) 15 O ( 0.000000, 0.000000, 0.000002) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000019) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, -0.000017) 23 O ( 0.000000, 0.000000, -0.000014) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000006) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000010) 32 O ( 0.000000, 0.000000, 0.000010) 33 O ( 0.000000, 0.000000, -0.000008) 34 O ( 0.000000, 0.000000, -0.000003) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, -0.000030) 38 O ( 0.000000, 0.000000, 0.000024) 39 O ( 0.000000, 0.000000, -0.000002) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000009) 42 O ( 0.000000, 0.000000, -0.000004) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000007) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, -0.000017) 47 Ru ( 0.000000, 0.000000, 0.000197) 48 Ru ( 0.000000, 0.000000, 0.000036) 49 Ru ( 0.000000, 0.000000, 0.000012) 50 Ru ( 0.000000, 0.000000, -0.000006) 51 Ru ( 0.000000, 0.000000, -0.000039) 52 Ru ( 0.000000, 0.000000, -0.000180) 53 Ru ( 0.000000, 0.000000, -0.000012) 54 Ru ( 0.000000, 0.000000, 0.000500) 55 Ru ( 0.000000, 0.000000, -0.000028) 56 Ru ( 0.000000, 0.000000, -0.000042) 57 Ru ( 0.000000, 0.000000, 0.000025) 58 Ru ( 0.000000, 0.000000, -0.000011) 59 Ru ( 0.000000, 0.000000, 0.000133) 60 Ru ( 0.000000, 0.000000, -0.000280) 61 Ru ( 0.000000, 0.000000, -0.000030) 62 Ru ( 0.000000, 0.000000, 0.000072) 63 Ru ( 0.000000, 0.000000, -0.000100) 64 Ru ( 0.000000, 0.000000, 0.000028) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, 0.000107) 67 Ru ( 0.000000, 0.000000, -0.000024) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000007) 71 Ni ( 0.000000, 0.000000, -0.000163) 72 Ni ( 0.000000, 0.000000, -0.000720) 73 Ni ( 0.000000, 0.000000, 0.000480) 74 O ( 0.000000, 0.000000, 0.000010) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +393.759847 Potential: -551.138431 External: +0.000000 XC: -395.525034 Entropy (-ST): -0.423202 Local: +25.172758 -------------------------- Free energy: -528.154063 Extrapolated: -527.942462 Dipole-layer corrected work functions: 5.699696, 6.050344 eV Spin contamination: 0.002108 electrons Fermi level: -5.87502 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97236 0.29170 -5.97239 0.29172 0 344 -5.94516 0.26755 -5.94517 0.26755 0 345 -5.83227 0.09946 -5.83229 0.09948 0 346 -5.81400 0.07595 -5.81393 0.07588 1 343 -5.95274 0.27518 -5.95274 0.27518 1 344 -5.92411 0.24249 -5.92418 0.24259 1 345 -5.87396 0.16491 -5.87393 0.16485 1 346 -5.85080 0.12707 -5.85079 0.12705 Gap: 0.050 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00183 0.03818 -0.35728 1 O -0.00407 0.02135 0.54532 2 O -0.45818 -0.00119 -0.69180 3 O 0.45289 -0.00396 -0.68847 4 O 0.00029 -0.03287 -0.00454 5 O 0.00324 0.10778 0.25005 6 O 0.02693 0.00487 -0.05332 7 O -0.03315 0.00623 -0.05359 8 O -0.00029 0.01364 -0.00129 9 O 0.00792 -0.00692 -0.01301 10 O -0.00631 0.00598 -0.00068 11 O 0.00932 0.00185 -0.00865 12 O -0.01803 0.01318 0.02752 13 O -0.02811 0.03401 0.02643 14 O -0.00701 -0.01652 -0.37608 15 O -0.00270 -0.03655 0.50029 16 O -0.45781 0.00230 -0.69254 17 O 0.45931 0.00356 -0.69352 18 O 0.00244 0.01258 0.01635 19 O -0.01058 -0.05215 0.43828 20 O -0.00802 -0.00724 -0.06951 21 O 0.01047 -0.01417 -0.06538 22 O 0.00305 0.00672 0.01734 23 O -0.00180 0.01962 -0.00888 24 O -0.00187 -0.00910 0.00080 25 O 0.00613 -0.00264 0.00063 26 O -0.03592 0.02370 -0.32391 27 O 0.04845 0.01802 0.02609 28 O -0.01872 0.05237 0.02446 29 O -0.00614 -0.01951 -0.34423 30 O -0.00244 0.02045 0.61989 31 O -0.45051 -0.00292 -0.68394 32 O 0.45050 -0.00245 -0.68372 33 O -0.00158 0.00234 -0.03688 34 O -0.00846 -0.00120 0.50345 35 O -0.02534 0.01404 -0.01122 36 O 0.02729 0.01530 -0.00993 37 O -0.00416 -0.01833 0.00158 38 O -0.00476 0.00584 0.03456 39 O 0.00786 -0.00001 0.01440 40 O -0.00165 -0.00171 0.02451 41 O -0.01286 0.02312 -0.03261 42 O 0.00282 -0.04571 -0.00911 43 O 0.00751 -0.02422 0.00618 44 O 0.00149 0.02959 1.40178 45 O -0.00539 -0.01182 1.43335 46 O 0.00145 -0.01820 1.35487 47 Ru -0.00069 0.01652 1.68952 48 Ru 0.00787 -0.05117 -2.38024 49 Ru 0.01012 -0.00376 0.18921 50 Ru 0.01089 0.08793 -0.35071 51 Ru 0.00500 0.01887 0.02668 52 Ru -0.00292 0.00129 -0.01530 53 Ru -0.02222 0.00578 0.01873 54 Ru -0.01286 0.04760 0.02433 55 Ru -0.00020 -0.00354 1.72851 56 Ru 0.00147 0.10886 -2.35527 57 Ru 0.00375 0.08481 0.19011 58 Ru 0.02021 0.01233 -0.29351 59 Ru 0.00374 0.00854 -0.01283 60 Ru -0.00154 -0.01092 -0.00276 61 Ru 0.03545 -0.01211 0.05060 62 Ru 0.00238 -0.01193 1.68461 63 Ru -0.00137 -0.05939 -2.32703 64 Ru 0.00953 -0.08345 0.26493 65 Ru 0.00636 -0.11896 -0.37341 66 Ru -0.00217 -0.01290 0.02098 67 Ru -0.00557 0.00750 0.00698 68 O -0.03514 -0.00609 -0.04359 69 O -0.00034 0.01569 -0.00777 70 O 0.04009 -0.02197 0.02040 71 Ni -0.00281 -0.02082 0.01228 72 Ni -0.00893 -0.01215 -0.00028 73 Ni 0.00892 0.00426 -0.02425 74 O 0.18229 0.00554 0.11219 75 H 0.16503 -0.00978 -0.10337 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200287 0.006260 20.168358 ( 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 0.036318 -0.020985 23.330497 ( 0.0000, 0.0000, 0.0000) 9 O 3.191393 -0.002794 22.660415 ( 0.0000, 0.0000, 0.0000) 10 O 1.246135 1.564885 21.418619 ( 0.0000, 0.0000, 0.0000) 11 O 5.151878 1.564210 21.427909 ( 0.0000, 0.0000, 0.0000) 12 O 0.007388 0.017303 25.759106 ( 0.0000, 0.0000, 0.0000) 13 O 4.451407 1.506577 24.623353 ( 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 3.201070 3.119643 20.163027 ( 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 0.020281 3.081313 23.430211 ( 0.0000, 0.0000, 0.0000) 23 O 3.196830 3.087260 22.790912 ( 0.0000, 0.0000, 0.0000) 24 O 1.244033 4.644177 21.425902 ( 0.0000, 0.0000, 0.0000) 25 O 5.160429 4.647261 21.439234 ( 0.0000, 0.0000, 0.0000) 26 O -0.146357 3.132213 25.882286 ( 0.0000, 0.0000, 0.0000) 27 O 4.415888 4.787743 24.635188 ( 0.0000, 0.0000, 0.0000) 28 O 2.016517 4.777738 24.728325 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202359 6.211147 20.167475 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049045 6.240437 23.326029 ( 0.0000, 0.0000, 0.0000) 38 O 3.195005 6.222522 22.554222 ( 0.0000, 0.0000, 0.0000) 39 O 1.245764 7.776173 21.385785 ( 0.0000, 0.0000, 0.0000) 40 O 5.157467 7.773622 21.403988 ( 0.0000, 0.0000, 0.0000) 41 O 0.005861 6.282110 25.738670 ( 0.0000, 0.0000, 0.0000) 42 O 4.414081 7.807680 24.633123 ( 0.0000, 0.0000, 0.0000) 43 O 2.014371 7.805499 24.662494 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001599 0.000916 21.411422 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199258 1.564355 21.468615 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220091 -0.014593 24.974927 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029700 1.463176 24.618962 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003037 3.109024 21.453329 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201118 4.629769 21.446936 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226651 3.274865 24.827646 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002570 6.206024 21.444060 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196898 7.800609 21.433746 ( 0.0000, 0.0000, 0.0000) 68 O 3.326168 3.022754 26.495180 ( 0.0000, 0.0000, 0.0000) 69 O 3.230418 0.036693 26.654171 ( 0.0000, 0.0000, 0.0000) 70 O 1.985197 1.547601 24.682230 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018388 7.767218 24.583026 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025102 4.761766 24.604797 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211314 6.300378 24.500722 ( 0.0000, 0.0000, 1.1000) 74 O 0.442749 3.078152 27.187085 ( 0.0000, 0.0000, 0.0000) 75 H -0.322231 3.357921 27.743672 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:17:27 -3.23 +inf -529.559452 3 1 +0.0002 iter: 2 19:18:22 -2.08 -1.99 -550.775761 4 1 -0.0000 iter: 3 19:19:16 -2.44 -1.47 -528.536077 4 1 +0.0002 iter: 4 19:20:11 -2.97 -2.25 -527.982610 3 1 +0.0003 iter: 5 19:21:06 -3.23 -2.86 -527.972302 3 1 +0.0006 iter: 6 19:22:00 -4.43 -2.93 -527.951705 3 1 +0.0006 iter: 7 19:22:55 -4.50 -3.22 -527.944069 3 1 +0.0009 iter: 8 19:23:50 -5.04 -3.63 -527.942874 2 1 +0.0009 iter: 9 19:24:45 -5.29 -3.76 -527.942461 2 1 +0.0012 iter: 10 19:25:39 -5.65 -3.79 -527.942151 2 1 +0.0005 iter: 11 19:26:34 -6.12 -3.78 -527.942029 2 1 +0.0004 iter: 12 19:27:29 -6.19 -3.92 -527.942028 2 1 +0.0004 iter: 13 19:28:23 -6.02 -3.93 -527.942000 2 1 +0.0005 iter: 14 19:29:18 -6.45 -4.05 -527.941978 2 1 +0.0007 Converged after 14 iterations. Dipole moment: (-61.116767, -51.264813, -0.121355) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000411) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000004) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000004) 3 O ( 0.000000, 0.000000, 0.000004) 4 O ( 0.000000, 0.000000, -0.000007) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000007) 9 O ( 0.000000, 0.000000, -0.000014) 10 O ( 0.000000, 0.000000, 0.000004) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000104) 13 O ( 0.000000, 0.000000, 0.000005) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000019) 19 O ( 0.000000, 0.000000, 0.000003) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000002) 22 O ( 0.000000, 0.000000, -0.000013) 23 O ( 0.000000, 0.000000, -0.000016) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000005) 27 O ( 0.000000, 0.000000, 0.000008) 28 O ( 0.000000, 0.000000, 0.000008) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000007) 32 O ( 0.000000, 0.000000, 0.000007) 33 O ( 0.000000, 0.000000, -0.000007) 34 O ( 0.000000, 0.000000, -0.000002) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, -0.000023) 38 O ( 0.000000, 0.000000, 0.000028) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, -0.000012) 42 O ( 0.000000, 0.000000, 0.000006) 43 O ( 0.000000, 0.000000, 0.000007) 44 O ( 0.000000, 0.000000, -0.000006) 45 O ( 0.000000, 0.000000, -0.000004) 46 O ( 0.000000, 0.000000, -0.000016) 47 Ru ( 0.000000, 0.000000, 0.000125) 48 Ru ( 0.000000, 0.000000, 0.000030) 49 Ru ( 0.000000, 0.000000, 0.000010) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, -0.000026) 52 Ru ( 0.000000, 0.000000, -0.000178) 53 Ru ( 0.000000, 0.000000, 0.000010) 54 Ru ( 0.000000, 0.000000, 0.000440) 55 Ru ( 0.000000, 0.000000, -0.000025) 56 Ru ( 0.000000, 0.000000, -0.000053) 57 Ru ( 0.000000, 0.000000, 0.000030) 58 Ru ( 0.000000, 0.000000, -0.000006) 59 Ru ( 0.000000, 0.000000, 0.000089) 60 Ru ( 0.000000, 0.000000, -0.000258) 61 Ru ( 0.000000, 0.000000, 0.000005) 62 Ru ( 0.000000, 0.000000, 0.000063) 63 Ru ( 0.000000, 0.000000, -0.000088) 64 Ru ( 0.000000, 0.000000, 0.000021) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, 0.000093) 67 Ru ( 0.000000, 0.000000, -0.000055) 68 O ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000008) 71 Ni ( 0.000000, 0.000000, -0.000120) 72 Ni ( 0.000000, 0.000000, -0.000546) 73 Ni ( 0.000000, 0.000000, 0.000671) 74 O ( 0.000000, 0.000000, 0.000009) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.035270 Potential: -551.411493 External: +0.000000 XC: -395.483750 Entropy (-ST): -0.422281 Local: +25.129136 -------------------------- Free energy: -528.153118 Extrapolated: -527.941978 Dipole-layer corrected work functions: 5.701278, 6.069457 eV Spin contamination: 0.001774 electrons Fermi level: -5.88537 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98282 0.29178 -5.98285 0.29180 0 344 -5.95588 0.26793 -5.95589 0.26794 0 345 -5.84237 0.09912 -5.84238 0.09913 0 346 -5.82397 0.07551 -5.82388 0.07541 1 343 -5.96346 0.27554 -5.96346 0.27554 1 344 -5.93464 0.24273 -5.93458 0.24266 1 345 -5.88458 0.16535 -5.88454 0.16529 1 346 -5.86093 0.12673 -5.86089 0.12666 Gap: 0.050 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00253 0.03826 -0.37200 1 O -0.00415 0.02110 0.53743 2 O -0.46318 -0.00114 -0.69437 3 O 0.45799 -0.00382 -0.69104 4 O 0.00356 0.00033 -0.02392 5 O 0.00034 0.10258 0.26409 6 O 0.02422 0.00457 -0.04635 7 O -0.03010 0.00701 -0.04618 8 O -0.00121 -0.01384 -0.00779 9 O 0.01593 0.01238 -0.04793 10 O 0.00491 0.01021 0.00686 11 O -0.01181 0.00999 0.00462 12 O -0.01432 0.01251 0.02886 13 O -0.01524 0.01822 -0.01085 14 O -0.00669 -0.01570 -0.38872 15 O -0.00288 -0.03641 0.49142 16 O -0.46288 0.00206 -0.69466 17 O 0.46436 0.00336 -0.69570 18 O 0.00234 -0.00296 -0.03146 19 O -0.00991 -0.05004 0.44052 20 O -0.00750 -0.00840 -0.06924 21 O 0.00989 -0.01554 -0.06409 22 O 0.01377 0.00001 -0.04526 23 O -0.00514 0.00613 -0.01440 24 O 0.00292 -0.00443 -0.00334 25 O -0.00077 -0.00287 -0.00044 26 O -0.00607 0.06792 0.04361 27 O -0.01261 -0.01385 0.00068 28 O 0.03915 -0.00641 0.00141 29 O -0.00572 -0.01970 -0.35709 30 O -0.00274 0.02035 0.61095 31 O -0.45535 -0.00273 -0.68589 32 O 0.45538 -0.00233 -0.68564 33 O -0.00208 -0.00631 -0.02689 34 O -0.00900 0.00236 0.50796 35 O -0.02340 0.01370 -0.01221 36 O 0.02582 0.01427 -0.01099 37 O -0.00505 -0.00450 0.01300 38 O 0.00079 -0.00981 -0.03679 39 O -0.00897 0.01153 0.00419 40 O 0.00531 0.00800 0.01347 41 O -0.01400 0.01483 0.00941 42 O 0.01982 -0.00737 -0.01164 43 O 0.01502 0.01255 0.00375 44 O 0.00124 0.02987 1.41787 45 O -0.00529 -0.01217 1.44877 46 O 0.00134 -0.01794 1.37396 47 Ru -0.00069 0.01609 1.66747 48 Ru 0.00795 -0.05121 -2.38737 49 Ru 0.01091 0.00712 0.19130 50 Ru 0.01087 0.08673 -0.34808 51 Ru 0.01491 -0.03222 -0.01935 52 Ru 0.00629 -0.03187 0.01287 53 Ru -0.01370 -0.08295 0.06968 54 Ru 0.02200 -0.01287 0.01595 55 Ru -0.00010 -0.00316 1.70620 56 Ru 0.00169 0.10817 -2.36171 57 Ru 0.00352 0.07913 0.20291 58 Ru 0.02082 0.01400 -0.29279 59 Ru -0.00438 0.01138 0.03104 60 Ru 0.00502 0.08149 0.06046 61 Ru -0.01791 0.13622 -0.03899 62 Ru 0.00232 -0.01195 1.66216 63 Ru -0.00118 -0.05867 -2.33359 64 Ru 0.00996 -0.08673 0.25554 65 Ru 0.00602 -0.11946 -0.36524 66 Ru 0.00623 -0.00291 0.00712 67 Ru 0.00011 -0.05436 0.05065 68 O -0.00495 -0.00899 0.05497 69 O 0.00983 0.00139 -0.06196 70 O 0.01397 -0.01463 -0.00212 71 Ni 0.00738 0.01118 -0.01499 72 Ni 0.01414 0.00310 -0.00065 73 Ni 0.00432 -0.03062 -0.00829 74 O -0.23676 0.15769 0.12702 75 H 0.16974 0.00411 -0.13557 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200412 0.005986 20.168212 ( 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 0.036766 -0.020733 23.330623 ( 0.0000, 0.0000, 0.0000) 9 O 3.191435 -0.002740 22.659911 ( 0.0000, 0.0000, 0.0000) 10 O 1.246197 1.565136 21.418637 ( 0.0000, 0.0000, 0.0000) 11 O 5.151917 1.564381 21.427988 ( 0.0000, 0.0000, 0.0000) 12 O 0.007264 0.017344 25.759765 ( 0.0000, 0.0000, 0.0000) 13 O 4.451232 1.506971 24.623839 ( 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 3.201241 3.119887 20.163061 ( 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 0.020387 3.081471 23.430860 ( 0.0000, 0.0000, 0.0000) 23 O 3.196799 3.087556 22.791160 ( 0.0000, 0.0000, 0.0000) 24 O 1.244053 4.644014 21.426005 ( 0.0000, 0.0000, 0.0000) 25 O 5.160608 4.647206 21.439512 ( 0.0000, 0.0000, 0.0000) 26 O -0.146775 3.133555 25.881401 ( 0.0000, 0.0000, 0.0000) 27 O 4.416382 4.787946 24.635691 ( 0.0000, 0.0000, 0.0000) 28 O 2.016547 4.778613 24.729429 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202541 6.210945 20.167034 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049017 6.240304 23.326262 ( 0.0000, 0.0000, 0.0000) 38 O 3.194900 6.222488 22.554308 ( 0.0000, 0.0000, 0.0000) 39 O 1.245898 7.776224 21.385995 ( 0.0000, 0.0000, 0.0000) 40 O 5.157565 7.773717 21.404620 ( 0.0000, 0.0000, 0.0000) 41 O 0.005546 6.282605 25.738301 ( 0.0000, 0.0000, 0.0000) 42 O 4.414388 7.807077 24.633136 ( 0.0000, 0.0000, 0.0000) 43 O 2.014565 7.805294 24.662699 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001847 0.000942 21.411745 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199331 1.564146 21.468634 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219874 -0.015082 24.975647 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029829 1.463513 24.619642 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003101 3.109185 21.453503 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201219 4.630204 21.447579 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226951 3.275914 24.828013 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002664 6.205933 21.444320 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196922 7.800380 21.434278 ( 0.0000, 0.0000, 0.0000) 68 O 3.325885 3.022694 26.495089 ( 0.0000, 0.0000, 0.0000) 69 O 3.230306 0.036606 26.653972 ( 0.0000, 0.0000, 0.0000) 70 O 1.985894 1.547180 24.682646 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018402 7.767020 24.583131 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.024963 4.761821 24.605067 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211337 6.300449 24.500696 ( 0.0000, 0.0000, 1.1000) 74 O 0.442062 3.081323 27.188435 ( 0.0000, 0.0000, 0.0000) 75 H -0.319779 3.361457 27.742320 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:31:48 -3.35 +inf -529.465394 3 1 +0.0007 iter: 2 19:32:42 -2.12 -2.01 -548.977585 4 1 +0.0007 iter: 3 19:33:37 -2.50 -1.49 -528.519450 4 1 +0.0006 iter: 4 19:34:32 -2.95 -2.26 -527.981466 3 1 +0.0010 iter: 5 19:35:26 -3.23 -2.87 -527.968182 3 1 +0.0013 iter: 6 19:36:21 -4.42 -2.97 -527.952286 3 1 +0.0016 iter: 7 19:37:15 -4.50 -3.22 -527.944035 3 1 +0.0021 iter: 8 19:38:10 -5.08 -3.71 -527.943113 2 1 +0.0017 iter: 9 19:39:05 -5.34 -3.85 -527.942868 2 1 +0.0012 iter: 10 19:39:59 -5.97 -3.90 -527.942630 2 1 +0.0014 iter: 11 19:40:54 -6.37 -3.97 -527.942614 2 1 +0.0016 iter: 12 19:41:49 -6.50 -4.09 -527.942600 2 1 +0.0019 Converged after 12 iterations. Dipole moment: (-61.115982, -51.236334, -0.121502) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001222) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000002) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000010) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000006) 9 O ( 0.000000, 0.000000, -0.000019) 10 O ( 0.000000, 0.000000, 0.000003) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000081) 13 O ( 0.000000, 0.000000, 0.000012) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000025) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000009) 23 O ( 0.000000, 0.000000, -0.000020) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000009) 27 O ( 0.000000, 0.000000, 0.000027) 28 O ( 0.000000, 0.000000, 0.000027) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, -0.000002) 31 O ( 0.000000, 0.000000, 0.000004) 32 O ( 0.000000, 0.000000, 0.000004) 33 O ( 0.000000, 0.000000, -0.000008) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000009) 38 O ( 0.000000, 0.000000, 0.000042) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, -0.000025) 42 O ( 0.000000, 0.000000, 0.000027) 43 O ( 0.000000, 0.000000, 0.000028) 44 O ( 0.000000, 0.000000, -0.000011) 45 O ( 0.000000, 0.000000, -0.000011) 46 O ( 0.000000, 0.000000, -0.000018) 47 Ru ( 0.000000, 0.000000, 0.000060) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000008) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000029) 52 Ru ( 0.000000, 0.000000, -0.000212) 53 Ru ( 0.000000, 0.000000, 0.000062) 54 Ru ( 0.000000, 0.000000, 0.000378) 55 Ru ( 0.000000, 0.000000, -0.000027) 56 Ru ( 0.000000, 0.000000, -0.000072) 57 Ru ( 0.000000, 0.000000, 0.000032) 58 Ru ( 0.000000, 0.000000, -0.000006) 59 Ru ( 0.000000, 0.000000, 0.000082) 60 Ru ( 0.000000, 0.000000, -0.000280) 61 Ru ( 0.000000, 0.000000, 0.000076) 62 Ru ( 0.000000, 0.000000, 0.000051) 63 Ru ( 0.000000, 0.000000, -0.000097) 64 Ru ( 0.000000, 0.000000, 0.000022) 65 Ru ( 0.000000, 0.000000, 0.000006) 66 Ru ( 0.000000, 0.000000, 0.000061) 67 Ru ( 0.000000, 0.000000, -0.000104) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, 0.000011) 71 Ni ( 0.000000, 0.000000, -0.000016) 72 Ni ( 0.000000, 0.000000, -0.000182) 73 Ni ( 0.000000, 0.000000, 0.001195) 74 O ( 0.000000, 0.000000, 0.000009) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.153044 Potential: -551.509265 External: +0.000000 XC: -395.524920 Entropy (-ST): -0.422273 Local: +25.149676 -------------------------- Free energy: -528.153737 Extrapolated: -527.942600 Dipole-layer corrected work functions: 5.701187, 6.069815 eV Spin contamination: 0.001485 electrons Fermi level: -5.88550 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98296 0.29179 -5.98298 0.29180 0 344 -5.95561 0.26751 -5.95563 0.26753 0 345 -5.84252 0.09914 -5.84252 0.09914 0 346 -5.82407 0.07547 -5.82393 0.07532 1 343 -5.96322 0.27518 -5.96324 0.27520 1 344 -5.93569 0.24394 -5.93533 0.24347 1 345 -5.88451 0.16501 -5.88447 0.16495 1 346 -5.86109 0.12677 -5.86096 0.12656 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00245 0.03822 -0.36808 1 O -0.00414 0.02132 0.53842 2 O -0.46294 -0.00106 -0.69378 3 O 0.45767 -0.00373 -0.69043 4 O 0.00456 0.01734 -0.02467 5 O 0.00093 0.10319 0.27830 6 O 0.02433 0.00489 -0.04818 7 O -0.03022 0.00713 -0.04762 8 O 0.00416 -0.01017 0.01853 9 O 0.01636 0.01622 -0.05144 10 O 0.00879 0.01067 0.00682 11 O -0.01598 0.01578 0.00792 12 O -0.01093 0.02085 0.01124 13 O 0.00073 0.00277 -0.01390 14 O -0.00606 -0.01685 -0.38431 15 O -0.00278 -0.03666 0.49091 16 O -0.46274 0.00207 -0.69424 17 O 0.46418 0.00334 -0.69524 18 O 0.00139 -0.01236 -0.04760 19 O -0.00972 -0.04906 0.43616 20 O -0.00877 -0.00850 -0.06954 21 O 0.01128 -0.01558 -0.06392 22 O 0.00927 0.00699 -0.06975 23 O -0.00329 -0.00150 -0.00267 24 O 0.00391 0.00200 -0.00560 25 O -0.00322 -0.00180 0.00013 26 O -0.00824 0.09930 0.11790 27 O -0.04959 -0.02783 0.00417 28 O 0.06769 -0.03392 0.00763 29 O -0.00584 -0.01843 -0.35312 30 O -0.00279 0.02021 0.61374 31 O -0.45524 -0.00280 -0.68525 32 O 0.45529 -0.00235 -0.68506 33 O -0.00274 -0.00577 -0.01181 34 O -0.00912 0.00037 0.50906 35 O -0.02542 0.01363 -0.01193 36 O 0.02790 0.01427 -0.01027 37 O -0.00136 -0.01316 0.02626 38 O 0.00309 -0.01399 -0.04805 39 O -0.01528 0.01893 0.00270 40 O 0.00724 0.01367 0.01161 41 O -0.01399 0.00641 0.01272 42 O 0.01505 0.01277 -0.00867 43 O 0.01431 0.03320 0.00825 44 O 0.00122 0.03021 1.41114 45 O -0.00539 -0.01201 1.44188 46 O 0.00129 -0.01838 1.36657 47 Ru -0.00068 0.01606 1.67494 48 Ru 0.00800 -0.05224 -2.38933 49 Ru 0.01110 0.00440 0.19261 50 Ru 0.01071 0.08593 -0.34745 51 Ru 0.00728 -0.02242 -0.01706 52 Ru 0.00506 -0.01244 0.01482 53 Ru -0.00315 -0.05188 0.03467 54 Ru 0.01691 -0.01649 -0.00119 55 Ru -0.00024 -0.00324 1.71296 56 Ru 0.00177 0.10940 -2.36381 57 Ru 0.00370 0.08190 0.20682 58 Ru 0.02028 0.01506 -0.29205 59 Ru -0.00330 0.00512 0.02649 60 Ru 0.00359 0.04884 0.02459 61 Ru -0.01156 0.09725 -0.05688 62 Ru 0.00234 -0.01185 1.66938 63 Ru -0.00109 -0.05886 -2.33481 64 Ru 0.01036 -0.08706 0.25723 65 Ru 0.00575 -0.12041 -0.36764 66 Ru 0.00387 -0.00131 -0.00056 67 Ru 0.00328 -0.03640 0.01929 68 O -0.00998 -0.02914 0.06997 69 O 0.00849 0.00473 -0.04581 70 O -0.02063 -0.01910 -0.00285 71 Ni 0.00611 0.01922 -0.01918 72 Ni 0.01435 0.00250 -0.01082 73 Ni 0.00872 -0.03169 -0.00468 74 O -0.16937 0.17032 0.00962 75 H 0.04815 0.06483 -0.04815 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.200841 0.005543 20.167316 ( 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 0.038289 -0.019903 23.331716 ( 0.0000, 0.0000, 0.0000) 9 O 3.191836 -0.002177 22.657964 ( 0.0000, 0.0000, 0.0000) 10 O 1.246563 1.566052 21.418776 ( 0.0000, 0.0000, 0.0000) 11 O 5.151788 1.565260 21.428366 ( 0.0000, 0.0000, 0.0000) 12 O 0.006896 0.018157 25.761330 ( 0.0000, 0.0000, 0.0000) 13 O 4.450835 1.507980 24.624938 ( 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 3.201704 3.120240 20.162267 ( 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 0.020732 3.082069 23.430706 ( 0.0000, 0.0000, 0.0000) 23 O 3.196639 3.088192 22.791953 ( 0.0000, 0.0000, 0.0000) 24 O 1.244236 4.643771 21.426103 ( 0.0000, 0.0000, 0.0000) 25 O 5.161018 4.647082 21.440256 ( 0.0000, 0.0000, 0.0000) 26 O -0.149232 3.139708 25.878234 ( 0.0000, 0.0000, 0.0000) 27 O 4.416121 4.788043 24.636930 ( 0.0000, 0.0000, 0.0000) 28 O 2.018150 4.780245 24.732771 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202962 6.210618 20.165839 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049128 6.239273 23.327383 ( 0.0000, 0.0000, 0.0000) 38 O 3.194797 6.222174 22.554154 ( 0.0000, 0.0000, 0.0000) 39 O 1.245879 7.776805 21.386547 ( 0.0000, 0.0000, 0.0000) 40 O 5.158007 7.774299 21.406447 ( 0.0000, 0.0000, 0.0000) 41 O 0.004507 6.283836 25.737826 ( 0.0000, 0.0000, 0.0000) 42 O 4.415350 7.806167 24.632915 ( 0.0000, 0.0000, 0.0000) 43 O 2.015173 7.805884 24.663359 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002656 0.000883 21.412086 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199594 1.563715 21.469109 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219250 -0.016477 24.977802 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030409 1.463984 24.621253 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003254 3.109598 21.454363 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201586 4.631732 21.449260 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227624 3.279918 24.827812 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002982 6.205595 21.444904 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197113 7.799447 21.435818 ( 0.0000, 0.0000, 0.0000) 68 O 3.324743 3.021710 26.496290 ( 0.0000, 0.0000, 0.0000) 69 O 3.230040 0.036487 26.652956 ( 0.0000, 0.0000, 0.0000) 70 O 1.986611 1.545613 24.683846 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018651 7.767078 24.582897 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.024804 4.761926 24.605638 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211496 6.300150 24.500827 ( 0.0000, 0.0000, 1.1000) 74 O 0.440424 3.092835 27.193266 ( 0.0000, 0.0000, 0.0000) 75 H -0.314366 3.373752 27.739426 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 19:44:19 -2.99 +inf -528.445926 3 1 +0.0018 iter: 2 19:45:13 -2.61 -2.26 -534.125589 3 1 +0.0014 iter: 3 19:46:08 -2.99 -1.73 -528.290546 4 1 +0.0016 iter: 4 19:47:03 -3.12 -2.37 -527.948735 3 1 +0.0027 iter: 5 19:47:57 -3.97 -3.27 -527.945958 2 1 +0.0031 iter: 6 19:48:52 -4.37 -3.39 -527.941645 3 1 +0.0036 iter: 7 19:49:47 -4.98 -3.60 -527.945265 3 1 +0.0040 iter: 8 19:50:42 -5.09 -3.24 -527.941856 3 1 +0.0034 iter: 9 19:51:36 -5.68 -3.51 -527.940561 2 1 +0.0022 iter: 10 19:52:31 -5.80 -3.82 -527.940489 2 1 +0.0042 iter: 11 19:53:26 -5.67 -3.86 -527.940535 2 1 +0.0041 iter: 12 19:54:20 -5.81 -3.79 -527.942705 2 1 +0.0056 iter: 13 19:55:15 -5.52 -3.44 -527.940417 2 1 +0.0046 iter: 14 19:56:10 -5.49 -4.03 -527.940361 2 1 +0.0057 iter: 15 19:57:04 -5.65 -4.11 -527.940275 2 1 +0.0020 iter: 16 19:57:59 -6.03 -4.16 -527.940579 2 1 +0.0022 Converged after 16 iterations. Dipole moment: (-61.100520, -51.280011, -0.118672) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.001315) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000006) 1 O ( 0.000000, 0.000000, 0.000005) 2 O ( 0.000000, 0.000000, 0.000002) 3 O ( 0.000000, 0.000000, 0.000002) 4 O ( 0.000000, 0.000000, -0.000013) 5 O ( 0.000000, 0.000000, -0.000003) 6 O ( 0.000000, 0.000000, 0.000002) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, 0.000010) 9 O ( 0.000000, 0.000000, -0.000011) 10 O ( 0.000000, 0.000000, 0.000004) 11 O ( 0.000000, 0.000000, 0.000002) 12 O ( 0.000000, 0.000000, 0.000081) 13 O ( 0.000000, 0.000000, 0.000014) 14 O ( 0.000000, 0.000000, 0.000002) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000002) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000033) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000002) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000012) 23 O ( 0.000000, 0.000000, -0.000018) 24 O ( 0.000000, 0.000000, -0.000001) 25 O ( 0.000000, 0.000000, -0.000004) 26 O ( 0.000000, 0.000000, -0.000005) 27 O ( 0.000000, 0.000000, 0.000026) 28 O ( 0.000000, 0.000000, 0.000028) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, 0.000004) 31 O ( 0.000000, 0.000000, 0.000005) 32 O ( 0.000000, 0.000000, 0.000005) 33 O ( 0.000000, 0.000000, -0.000013) 34 O ( 0.000000, 0.000000, -0.000002) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000008) 38 O ( 0.000000, 0.000000, 0.000076) 39 O ( 0.000000, 0.000000, -0.000003) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000004) 42 O ( 0.000000, 0.000000, 0.000031) 43 O ( 0.000000, 0.000000, 0.000037) 44 O ( 0.000000, 0.000000, -0.000028) 45 O ( 0.000000, 0.000000, 0.000042) 46 O ( 0.000000, 0.000000, -0.000036) 47 Ru ( 0.000000, 0.000000, 0.000080) 48 Ru ( 0.000000, 0.000000, 0.000219) 49 Ru ( 0.000000, 0.000000, 0.000006) 50 Ru ( 0.000000, 0.000000, 0.000011) 51 Ru ( 0.000000, 0.000000, -0.000019) 52 Ru ( 0.000000, 0.000000, -0.000222) 53 Ru ( 0.000000, 0.000000, 0.000026) 54 Ru ( 0.000000, 0.000000, 0.000368) 55 Ru ( 0.000000, 0.000000, -0.000050) 56 Ru ( 0.000000, 0.000000, 0.000102) 57 Ru ( 0.000000, 0.000000, 0.000003) 58 Ru ( 0.000000, 0.000000, -0.000005) 59 Ru ( 0.000000, 0.000000, 0.000059) 60 Ru ( 0.000000, 0.000000, -0.000348) 61 Ru ( 0.000000, 0.000000, 0.000009) 62 Ru ( 0.000000, 0.000000, 0.000084) 63 Ru ( 0.000000, 0.000000, -0.000409) 64 Ru ( 0.000000, 0.000000, 0.000030) 65 Ru ( 0.000000, 0.000000, 0.000008) 66 Ru ( 0.000000, 0.000000, 0.000071) 67 Ru ( 0.000000, 0.000000, -0.000100) 68 O ( 0.000000, 0.000000, -0.000008) 69 O ( 0.000000, 0.000000, -0.000017) 70 O ( 0.000000, 0.000000, 0.000015) 71 Ni ( 0.000000, 0.000000, -0.000003) 72 Ni ( 0.000000, 0.000000, -0.000293) 73 Ni ( 0.000000, 0.000000, 0.001378) 74 O ( 0.000000, 0.000000, 0.000003) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.354555 Potential: -551.626103 External: +0.000000 XC: -395.596113 Entropy (-ST): -0.421981 Local: +25.138073 -------------------------- Free energy: -528.151569 Extrapolated: -527.940579 Dipole-layer corrected work functions: 5.704061, 6.064102 eV Spin contamination: 0.002056 electrons Fermi level: -5.88408 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98322 0.29299 -5.98322 0.29299 0 344 -5.95116 0.26425 -5.95118 0.26427 0 345 -5.84174 0.10003 -5.84172 0.10001 0 346 -5.82262 0.07544 -5.82241 0.07519 1 343 -5.95901 0.27245 -5.95899 0.27243 1 344 -5.93870 0.24961 -5.93837 0.24920 1 345 -5.88095 0.16144 -5.88089 0.16135 1 346 -5.85992 0.12716 -5.85979 0.12696 Gap: 0.057 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00195 0.03836 -0.36812 1 O -0.00430 0.02186 0.54218 2 O -0.46091 -0.00115 -0.69604 3 O 0.45558 -0.00379 -0.69285 4 O 0.00020 0.00787 0.00670 5 O 0.00224 0.10367 0.29077 6 O 0.02451 0.00543 -0.05604 7 O -0.03058 0.00775 -0.05373 8 O -0.01482 -0.02424 0.02382 9 O 0.02109 -0.00429 0.00687 10 O 0.00700 -0.00057 0.00549 11 O -0.00135 0.00101 0.00695 12 O -0.01142 0.01889 -0.00523 13 O 0.00206 -0.03449 -0.01127 14 O -0.00538 -0.01642 -0.38341 15 O -0.00306 -0.03696 0.49052 16 O -0.46074 0.00243 -0.69687 17 O 0.46211 0.00363 -0.69807 18 O -0.00491 -0.01063 -0.00526 19 O -0.00964 -0.04896 0.43858 20 O -0.00607 -0.00988 -0.07876 21 O 0.00891 -0.01705 -0.07208 22 O 0.01783 0.00132 -0.07589 23 O -0.00453 -0.00634 0.00962 24 O 0.01334 0.01553 -0.00323 25 O -0.01592 0.00679 -0.00412 26 O 0.08484 0.01464 0.32880 27 O -0.05657 0.00251 -0.00578 28 O 0.02315 -0.04885 -0.01830 29 O -0.00572 -0.01917 -0.35132 30 O -0.00314 0.01938 0.61804 31 O -0.45324 -0.00291 -0.68801 32 O 0.45323 -0.00250 -0.68798 33 O -0.00998 0.01538 0.04172 34 O -0.00818 0.00081 0.51517 35 O -0.02462 0.01382 -0.01848 36 O 0.02742 0.01450 -0.01573 37 O 0.00088 0.00190 -0.00587 38 O 0.00224 -0.00281 -0.05580 39 O -0.01023 0.00109 0.00538 40 O 0.00049 0.00042 -0.00280 41 O -0.00614 -0.00735 0.04086 42 O -0.01316 0.06348 -0.00715 43 O 0.00524 0.03612 0.00382 44 O 0.00145 0.03039 1.38066 45 O -0.00543 -0.01129 1.41409 46 O 0.00125 -0.01897 1.33562 47 Ru -0.00076 0.01617 1.68897 48 Ru 0.00815 -0.05532 -2.41286 49 Ru 0.01188 0.00318 0.17923 50 Ru 0.01111 0.08657 -0.35189 51 Ru -0.01000 0.00369 -0.01710 52 Ru 0.00398 0.03082 -0.02229 53 Ru 0.05212 0.01485 -0.10317 54 Ru 0.00276 -0.00603 0.00375 55 Ru -0.00031 -0.00304 1.72655 56 Ru 0.00190 0.11120 -2.38823 57 Ru 0.00343 0.08389 0.19961 58 Ru 0.01991 0.01494 -0.29722 59 Ru -0.00113 -0.00347 0.00782 60 Ru -0.00197 -0.02189 -0.04930 61 Ru -0.02386 -0.04673 0.04169 62 Ru 0.00239 -0.01229 1.68311 63 Ru -0.00073 -0.05757 -2.35950 64 Ru 0.01073 -0.08689 0.23590 65 Ru 0.00516 -0.12005 -0.36924 66 Ru 0.00304 0.01728 -0.01971 67 Ru 0.00798 0.00001 -0.05753 68 O -0.00835 -0.01516 -0.02516 69 O 0.01722 0.00253 0.09581 70 O -0.04593 0.00944 0.00280 71 Ni 0.00291 0.04740 -0.01710 72 Ni 0.03570 -0.00336 -0.03398 73 Ni 0.01805 -0.00210 -0.01520 74 O 0.18135 -0.09158 -0.51731 75 H -0.32348 0.19566 0.17489 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.200632 0.005830 20.167653 ( 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 0.037391 -0.020675 23.331257 ( 0.0000, 0.0000, 0.0000) 9 O 3.191913 -0.002356 22.658787 ( 0.0000, 0.0000, 0.0000) 10 O 1.246439 1.565647 21.418827 ( 0.0000, 0.0000, 0.0000) 11 O 5.151773 1.564897 21.428294 ( 0.0000, 0.0000, 0.0000) 12 O 0.006986 0.017972 25.760616 ( 0.0000, 0.0000, 0.0000) 13 O 4.450823 1.507400 24.624181 ( 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 3.201410 3.119928 20.162366 ( 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 0.020739 3.081852 23.429520 ( 0.0000, 0.0000, 0.0000) 23 O 3.196625 3.087732 22.791388 ( 0.0000, 0.0000, 0.0000) 24 O 1.244296 4.644003 21.425992 ( 0.0000, 0.0000, 0.0000) 25 O 5.160654 4.647153 21.439819 ( 0.0000, 0.0000, 0.0000) 26 O -0.147276 3.137258 25.882091 ( 0.0000, 0.0000, 0.0000) 27 O 4.415547 4.787857 24.636025 ( 0.0000, 0.0000, 0.0000) 28 O 2.017868 4.778847 24.730798 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202611 6.211018 20.166598 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049131 6.239709 23.326867 ( 0.0000, 0.0000, 0.0000) 38 O 3.194971 6.222240 22.553755 ( 0.0000, 0.0000, 0.0000) 39 O 1.245705 7.776637 21.386289 ( 0.0000, 0.0000, 0.0000) 40 O 5.157814 7.774095 21.405480 ( 0.0000, 0.0000, 0.0000) 41 O 0.004955 6.283215 25.738501 ( 0.0000, 0.0000, 0.0000) 42 O 4.414936 7.807208 24.632806 ( 0.0000, 0.0000, 0.0000) 43 O 2.014993 7.806153 24.663027 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002306 0.000698 21.411464 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199531 1.563858 21.468927 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219644 -0.016078 24.976795 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030194 1.463727 24.620433 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003136 3.109505 21.454182 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201420 4.631502 21.448545 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226986 3.278543 24.828136 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002869 6.205800 21.444568 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197062 7.799558 21.435249 ( 0.0000, 0.0000, 0.0000) 68 O 3.325167 3.021948 26.495809 ( 0.0000, 0.0000, 0.0000) 69 O 3.230340 0.036533 26.653363 ( 0.0000, 0.0000, 0.0000) 70 O 1.985853 1.546502 24.683238 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018674 7.767521 24.582664 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025219 4.761742 24.605024 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211460 6.300027 24.500776 ( 0.0000, 0.0000, 1.1000) 74 O 0.440890 3.087423 27.188771 ( 0.0000, 0.0000, 0.0000) 75 H -0.317829 3.368317 27.740949 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:00:29 -2.56 +inf -537.895959 3 1 +0.0023 iter: 2 20:01:23 -1.44 -1.64 -624.004169 37 1 +0.0002 iter: 3 20:02:18 -1.77 -1.24 -528.066140 36 1 +0.0016 iter: 4 20:03:13 -2.66 -2.68 -528.014035 3 1 +0.0021 iter: 5 20:04:07 -3.00 -2.81 -527.971858 2 1 +0.0032 iter: 6 20:05:02 -3.74 -2.97 -527.960235 2 1 +0.0031 iter: 7 20:05:57 -3.72 -3.10 -527.968871 3 1 +0.0042 iter: 8 20:06:51 -4.55 -2.96 -527.946496 3 1 +0.0037 iter: 9 20:07:46 -4.91 -3.41 -527.946403 3 1 +0.0044 iter: 10 20:08:40 -5.34 -3.42 -527.945561 2 1 +0.0017 iter: 11 20:09:35 -5.61 -3.52 -527.946003 2 1 +0.0013 iter: 12 20:10:30 -5.55 -3.48 -527.945071 2 1 +0.0021 iter: 13 20:11:24 -5.79 -3.69 -527.944887 2 1 +0.0000 iter: 14 20:12:19 -5.69 -3.71 -527.944695 2 1 +0.0013 iter: 15 20:13:14 -5.88 -3.78 -527.944380 2 1 +0.0002 iter: 16 20:14:08 -5.89 -3.85 -527.944447 2 1 +0.0025 iter: 17 20:15:03 -5.95 -3.80 -527.944068 2 1 +0.0004 iter: 18 20:15:58 -6.24 -3.93 -527.944026 2 1 +0.0028 iter: 19 20:16:52 -6.26 -3.92 -527.943707 2 1 +0.0007 iter: 20 20:17:47 -6.56 -4.10 -527.943738 2 1 +0.0044 Converged after 20 iterations. Dipole moment: (-61.167775, -51.227658, -0.120526) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.003059) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000006) 1 O ( 0.000000, 0.000000, -0.000013) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, -0.000015) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, -0.000021) 10 O ( 0.000000, 0.000000, 0.000002) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, 0.000012) 13 O ( 0.000000, 0.000000, 0.000027) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000004) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000046) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, -0.000026) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000001) 26 O ( 0.000000, 0.000000, 0.000005) 27 O ( 0.000000, 0.000000, 0.000075) 28 O ( 0.000000, 0.000000, 0.000075) 29 O ( 0.000000, 0.000000, 0.000004) 30 O ( 0.000000, 0.000000, -0.000013) 31 O ( 0.000000, 0.000000, 0.000002) 32 O ( 0.000000, 0.000000, 0.000002) 33 O ( 0.000000, 0.000000, -0.000014) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000001) 36 O ( 0.000000, 0.000000, -0.000001) 37 O ( 0.000000, 0.000000, 0.000029) 38 O ( 0.000000, 0.000000, 0.000082) 39 O ( 0.000000, 0.000000, -0.000001) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000046) 42 O ( 0.000000, 0.000000, 0.000084) 43 O ( 0.000000, 0.000000, 0.000086) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000099) 46 O ( 0.000000, 0.000000, -0.000018) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000248) 49 Ru ( 0.000000, 0.000000, -0.000007) 50 Ru ( 0.000000, 0.000000, 0.000009) 51 Ru ( 0.000000, 0.000000, -0.000036) 52 Ru ( 0.000000, 0.000000, -0.000308) 53 Ru ( 0.000000, 0.000000, 0.000169) 54 Ru ( 0.000000, 0.000000, 0.000141) 55 Ru ( 0.000000, 0.000000, -0.000004) 56 Ru ( 0.000000, 0.000000, -0.000417) 57 Ru ( 0.000000, 0.000000, 0.000033) 58 Ru ( 0.000000, 0.000000, -0.000016) 59 Ru ( 0.000000, 0.000000, 0.000064) 60 Ru ( 0.000000, 0.000000, -0.000391) 61 Ru ( 0.000000, 0.000000, 0.000201) 62 Ru ( 0.000000, 0.000000, 0.000053) 63 Ru ( 0.000000, 0.000000, 0.000208) 64 Ru ( 0.000000, 0.000000, 0.000026) 65 Ru ( 0.000000, 0.000000, 0.000007) 66 Ru ( 0.000000, 0.000000, 0.000017) 67 Ru ( 0.000000, 0.000000, -0.000154) 68 O ( 0.000000, 0.000000, -0.000015) 69 O ( 0.000000, 0.000000, -0.000013) 70 O ( 0.000000, 0.000000, 0.000021) 71 Ni ( 0.000000, 0.000000, 0.000350) 72 Ni ( 0.000000, 0.000000, 0.000488) 73 Ni ( 0.000000, 0.000000, 0.002525) 74 O ( 0.000000, 0.000000, 0.000004) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.338130 Potential: -551.644694 External: +0.000000 XC: -395.554873 Entropy (-ST): -0.422682 Local: +25.129040 -------------------------- Free energy: -528.155079 Extrapolated: -527.943738 Dipole-layer corrected work functions: 5.699285, 6.064949 eV Spin contamination: 0.002241 electrons Fermi level: -5.88212 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98048 0.29244 -5.98047 0.29243 0 344 -5.95055 0.26572 -5.95064 0.26582 0 345 -5.83980 0.10006 -5.83978 0.10004 0 346 -5.82073 0.07553 -5.82051 0.07527 1 343 -5.95829 0.27368 -5.95836 0.27375 1 344 -5.93459 0.24689 -5.93353 0.24553 1 345 -5.88007 0.16326 -5.88000 0.16314 1 346 -5.85801 0.12725 -5.85766 0.12670 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00216 0.03826 -0.35923 1 O -0.00425 0.02171 0.53794 2 O -0.46542 -0.00116 -0.68759 3 O 0.46016 -0.00376 -0.68442 4 O -0.00057 0.00986 0.01259 5 O 0.00238 0.10283 0.28191 6 O 0.01990 0.00514 -0.05175 7 O -0.02582 0.00752 -0.05084 8 O -0.00768 -0.01700 0.02464 9 O 0.01215 0.00304 0.00013 10 O 0.00331 -0.00189 0.00793 11 O -0.00220 0.00095 0.00540 12 O -0.00734 0.01474 0.00380 13 O 0.00011 -0.01099 -0.00513 14 O -0.00591 -0.01690 -0.37543 15 O -0.00301 -0.03718 0.48829 16 O -0.46528 0.00236 -0.68838 17 O 0.46672 0.00364 -0.68943 18 O -0.00362 -0.00792 -0.00505 19 O -0.01010 -0.04915 0.43615 20 O -0.01198 -0.00847 -0.07221 21 O 0.01457 -0.01579 -0.06706 22 O 0.00534 0.00279 -0.03198 23 O 0.00132 -0.00930 0.00177 24 O 0.00365 0.00844 -0.00377 25 O -0.00782 0.00216 -0.00384 26 O -0.02358 0.03435 0.11347 27 O -0.02815 -0.01046 0.01060 28 O 0.01567 -0.03563 -0.00112 29 O -0.00604 -0.01908 -0.34333 30 O -0.00284 0.01994 0.61404 31 O -0.45770 -0.00296 -0.67950 32 O 0.45768 -0.00254 -0.67947 33 O -0.00753 0.00610 0.02642 34 O -0.00879 -0.00010 0.51092 35 O -0.02952 0.01329 -0.01435 36 O 0.03215 0.01427 -0.01254 37 O -0.00147 0.00787 -0.01048 38 O 0.00340 -0.00155 -0.02374 39 O -0.01296 0.00445 0.00517 40 O 0.00466 0.00274 -0.00186 41 O -0.00610 -0.01340 0.03421 42 O -0.00530 0.03464 0.00520 43 O -0.00495 0.02037 0.01111 44 O 0.00153 0.03013 1.38885 45 O -0.00545 -0.01171 1.42153 46 O 0.00132 -0.01853 1.34251 47 Ru -0.00070 0.01639 1.69995 48 Ru 0.00800 -0.05334 -2.39274 49 Ru 0.01162 0.00338 0.18463 50 Ru 0.01068 0.08750 -0.34976 51 Ru 0.00242 -0.00184 0.00288 52 Ru 0.00353 -0.00184 0.00028 53 Ru 0.00723 -0.00722 -0.02434 54 Ru -0.00213 -0.00612 -0.00713 55 Ru -0.00025 -0.00333 1.73794 56 Ru 0.00171 0.11001 -2.36806 57 Ru 0.00377 0.08281 0.20104 58 Ru 0.02027 0.01380 -0.29258 59 Ru -0.00210 0.00490 0.01592 60 Ru 0.00239 0.00432 -0.00403 61 Ru 0.01080 0.01660 -0.01573 62 Ru 0.00237 -0.01208 1.69486 63 Ru -0.00106 -0.05826 -2.33910 64 Ru 0.01053 -0.08680 0.24513 65 Ru 0.00555 -0.11988 -0.36704 66 Ru 0.00158 0.00279 -0.00068 67 Ru 0.00303 0.00165 -0.01008 68 O 0.00805 0.00076 0.03094 69 O 0.01102 -0.00075 0.04823 70 O -0.02357 0.01114 -0.00189 71 Ni 0.00407 0.02600 -0.00485 72 Ni 0.01042 -0.00898 -0.00796 73 Ni 0.01286 -0.00770 0.00811 74 O 0.03310 0.00822 -0.11076 75 H -0.10063 0.05704 0.03356 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200574 0.005978 20.167965 ( 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 0.037133 -0.021072 23.331485 ( 0.0000, 0.0000, 0.0000) 9 O 3.192092 -0.002323 22.659089 ( 0.0000, 0.0000, 0.0000) 10 O 1.246418 1.565546 21.418974 ( 0.0000, 0.0000, 0.0000) 11 O 5.151795 1.564829 21.428376 ( 0.0000, 0.0000, 0.0000) 12 O 0.006961 0.018104 25.760568 ( 0.0000, 0.0000, 0.0000) 13 O 4.450700 1.507227 24.624051 ( 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 3.201293 3.119783 20.162400 ( 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 0.020807 3.081836 23.428898 ( 0.0000, 0.0000, 0.0000) 23 O 3.196629 3.087451 22.791253 ( 0.0000, 0.0000, 0.0000) 24 O 1.244363 4.644167 21.425926 ( 0.0000, 0.0000, 0.0000) 25 O 5.160486 4.647189 21.439683 ( 0.0000, 0.0000, 0.0000) 26 O -0.147446 3.137211 25.883900 ( 0.0000, 0.0000, 0.0000) 27 O 4.415082 4.787627 24.635936 ( 0.0000, 0.0000, 0.0000) 28 O 2.017933 4.778073 24.730436 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202425 6.211275 20.167157 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049151 6.239931 23.326455 ( 0.0000, 0.0000, 0.0000) 38 O 3.195102 6.222269 22.553570 ( 0.0000, 0.0000, 0.0000) 39 O 1.245475 7.776658 21.386300 ( 0.0000, 0.0000, 0.0000) 40 O 5.157845 7.774098 21.405229 ( 0.0000, 0.0000, 0.0000) 41 O 0.004990 6.282893 25.739235 ( 0.0000, 0.0000, 0.0000) 42 O 4.414792 7.808017 24.632823 ( 0.0000, 0.0000, 0.0000) 43 O 2.014851 7.806597 24.663088 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002363 0.000579 21.411337 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199578 1.563729 21.469012 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219663 -0.016125 24.976641 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030111 1.463636 24.620215 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003066 3.109599 21.454476 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201451 4.631724 21.448617 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227082 3.278770 24.828024 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002888 6.205823 21.444601 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197081 7.799525 21.435272 ( 0.0000, 0.0000, 0.0000) 68 O 3.325419 3.022107 26.496166 ( 0.0000, 0.0000, 0.0000) 69 O 3.230531 0.036463 26.653937 ( 0.0000, 0.0000, 0.0000) 70 O 1.985450 1.546942 24.683159 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018791 7.768014 24.582482 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025388 4.761463 24.604862 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211570 6.299866 24.501132 ( 0.0000, 0.0000, 1.1000) 74 O 0.440951 3.086688 27.187662 ( 0.0000, 0.0000, 0.0000) 75 H -0.319165 3.367768 27.741206 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:20:19 -3.67 +inf -528.660010 3 1 +0.0033 iter: 2 20:21:15 -2.52 -2.18 -539.213111 3 1 +0.0051 iter: 3 20:22:11 -2.69 -1.56 -528.032514 4 1 +0.0059 iter: 4 20:23:07 -3.84 -2.71 -527.962289 3 1 +0.0078 iter: 5 20:24:03 -4.30 -3.11 -527.957901 2 1 +0.0075 iter: 6 20:24:59 -4.48 -3.23 -527.947363 3 1 +0.0106 iter: 7 20:25:55 -4.87 -3.52 -527.946047 2 1 +0.0075 iter: 8 20:26:51 -5.21 -3.64 -527.946995 2 1 +0.0039 iter: 9 20:27:47 -5.35 -3.46 -527.944794 2 1 +0.0034 iter: 10 20:28:43 -5.90 -3.82 -527.944745 2 1 +0.0046 iter: 11 20:29:39 -5.77 -3.89 -527.944637 2 1 +0.0014 iter: 12 20:30:35 -6.04 -3.94 -527.944570 2 1 -0.0002 iter: 13 20:31:31 -6.21 -4.12 -527.944539 2 1 -0.0001 Converged after 13 iterations. Dipole moment: (-61.156396, -51.203216, -0.118816) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000193) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000006) 1 O ( 0.000000, 0.000000, -0.000009) 2 O ( 0.000000, 0.000000, -0.000002) 3 O ( 0.000000, 0.000000, -0.000002) 4 O ( 0.000000, 0.000000, -0.000007) 5 O ( 0.000000, 0.000000, -0.000002) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000002) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, -0.000038) 10 O ( 0.000000, 0.000000, -0.000004) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, -0.000036) 13 O ( 0.000000, 0.000000, 0.000008) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000018) 16 O ( 0.000000, 0.000000, 0.000003) 17 O ( 0.000000, 0.000000, 0.000002) 18 O ( 0.000000, 0.000000, -0.000026) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, -0.000009) 23 O ( 0.000000, 0.000000, -0.000022) 24 O ( 0.000000, 0.000000, -0.000002) 25 O ( 0.000000, 0.000000, 0.000002) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, 0.000028) 28 O ( 0.000000, 0.000000, 0.000026) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, -0.000006) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000003) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000010) 38 O ( 0.000000, 0.000000, 0.000027) 39 O ( 0.000000, 0.000000, 0.000002) 40 O ( 0.000000, 0.000000, -0.000001) 41 O ( 0.000000, 0.000000, 0.000196) 42 O ( 0.000000, 0.000000, 0.000028) 43 O ( 0.000000, 0.000000, 0.000020) 44 O ( 0.000000, 0.000000, -0.000055) 45 O ( 0.000000, 0.000000, 0.000014) 46 O ( 0.000000, 0.000000, -0.000109) 47 Ru ( 0.000000, 0.000000, -0.000073) 48 Ru ( 0.000000, 0.000000, 0.000256) 49 Ru ( 0.000000, 0.000000, 0.000009) 50 Ru ( 0.000000, 0.000000, -0.000011) 51 Ru ( 0.000000, 0.000000, -0.000010) 52 Ru ( 0.000000, 0.000000, -0.000240) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000188) 55 Ru ( 0.000000, 0.000000, -0.000007) 56 Ru ( 0.000000, 0.000000, -0.000155) 57 Ru ( 0.000000, 0.000000, 0.000083) 58 Ru ( 0.000000, 0.000000, 0.000005) 59 Ru ( 0.000000, 0.000000, 0.000019) 60 Ru ( 0.000000, 0.000000, -0.000307) 61 Ru ( 0.000000, 0.000000, 0.000064) 62 Ru ( 0.000000, 0.000000, 0.000075) 63 Ru ( 0.000000, 0.000000, -0.000703) 64 Ru ( 0.000000, 0.000000, 0.000045) 65 Ru ( 0.000000, 0.000000, -0.000015) 66 Ru ( 0.000000, 0.000000, -0.000094) 67 Ru ( 0.000000, 0.000000, -0.000165) 68 O ( 0.000000, 0.000000, 0.000006) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, 0.000005) 71 Ni ( 0.000000, 0.000000, 0.000127) 72 Ni ( 0.000000, 0.000000, 0.000576) 73 Ni ( 0.000000, 0.000000, 0.000570) 74 O ( 0.000000, 0.000000, -0.000006) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.743650 Potential: -552.002762 External: +0.000000 XC: -395.610453 Entropy (-ST): -0.422338 Local: +25.136195 -------------------------- Free energy: -528.155708 Extrapolated: -527.944539 Dipole-layer corrected work functions: 5.700730, 6.061209 eV Spin contamination: 0.002609 electrons Fermi level: -5.88097 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97812 0.29156 -5.97809 0.29154 0 344 -5.95106 0.26749 -5.95130 0.26774 0 345 -5.83796 0.09910 -5.83799 0.09914 0 346 -5.81974 0.07571 -5.81970 0.07566 1 343 -5.95871 0.27520 -5.95889 0.27537 1 344 -5.93114 0.24391 -5.93089 0.24358 1 345 -5.88011 0.16523 -5.88013 0.16526 1 346 -5.85646 0.12661 -5.85646 0.12662 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00250 0.03784 -0.35837 1 O -0.00415 0.02149 0.54593 2 O -0.45680 -0.00107 -0.69445 3 O 0.45158 -0.00378 -0.69117 4 O -0.00045 0.01363 0.01056 5 O 0.00268 0.10323 0.28828 6 O 0.02534 0.00515 -0.04625 7 O -0.03110 0.00735 -0.04535 8 O -0.01258 -0.01926 0.03131 9 O 0.01411 0.00552 0.00808 10 O 0.00724 -0.00589 0.00772 11 O -0.00654 0.00092 0.00523 12 O -0.00830 0.01824 -0.01390 13 O 0.01152 -0.01997 -0.01881 14 O -0.00559 -0.01763 -0.37390 15 O -0.00288 -0.03706 0.49696 16 O -0.45651 0.00228 -0.69499 17 O 0.45795 0.00348 -0.69606 18 O -0.00477 -0.01030 -0.01112 19 O -0.00996 -0.04915 0.43835 20 O -0.00647 -0.00881 -0.06686 21 O 0.00894 -0.01592 -0.06174 22 O 0.00853 0.00261 -0.06088 23 O 0.00183 -0.01325 -0.00354 24 O 0.00606 0.01265 -0.00451 25 O -0.01296 0.00226 -0.00530 26 O 0.06475 0.01779 0.20603 27 O -0.04238 0.00868 -0.00417 28 O 0.01377 -0.03750 -0.01928 29 O -0.00584 -0.01751 -0.34279 30 O -0.00271 0.02032 0.62440 31 O -0.44893 -0.00290 -0.68638 32 O 0.44897 -0.00244 -0.68624 33 O -0.00766 0.00648 0.03055 34 O -0.00873 -0.00006 0.51926 35 O -0.02331 0.01368 -0.00931 36 O 0.02596 0.01450 -0.00766 37 O -0.00170 0.00417 0.00599 38 O 0.00449 -0.00529 -0.02508 39 O -0.01681 0.00425 0.00341 40 O 0.00381 0.00183 -0.00627 41 O -0.00679 -0.02289 0.03686 42 O -0.01092 0.03952 0.00692 43 O -0.00926 0.01442 0.00651 44 O 0.00150 0.02991 1.40033 45 O -0.00526 -0.01194 1.43161 46 O 0.00135 -0.01821 1.35576 47 Ru -0.00075 0.01611 1.67895 48 Ru 0.00794 -0.05228 -2.38150 49 Ru 0.01108 0.00424 0.19615 50 Ru 0.01045 0.09122 -0.33752 51 Ru -0.00306 0.00140 -0.00285 52 Ru 0.00231 0.00633 -0.00653 53 Ru 0.01654 -0.01056 -0.01304 54 Ru 0.00697 -0.03393 0.00745 55 Ru -0.00033 -0.00325 1.71793 56 Ru 0.00161 0.10914 -2.35602 57 Ru 0.00326 0.08245 0.21250 58 Ru 0.02062 0.01108 -0.28207 59 Ru 0.00153 -0.00029 -0.00051 60 Ru -0.00073 -0.00261 -0.01102 61 Ru -0.01614 0.00886 0.01368 62 Ru 0.00239 -0.01178 1.67357 63 Ru -0.00112 -0.05838 -2.32772 64 Ru 0.00945 -0.08677 0.25620 65 Ru 0.00546 -0.12072 -0.35752 66 Ru 0.00177 0.00700 -0.00515 67 Ru 0.00370 -0.00118 -0.01194 68 O 0.00189 -0.00691 0.01831 69 O 0.01265 0.00154 0.04231 70 O -0.04582 0.02353 -0.01011 71 Ni 0.00253 0.00952 0.00633 72 Ni 0.01684 0.01982 -0.00472 73 Ni 0.00928 -0.00217 -0.01307 74 O -0.03110 -0.00864 -0.25935 75 H -0.03321 0.04063 -0.01552 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200226 0.006971 20.170847 ( 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 0.035663 -0.023893 23.334013 ( 0.0000, 0.0000, 0.0000) 9 O 3.193890 -0.001930 22.661513 ( 0.0000, 0.0000, 0.0000) 10 O 1.246206 1.565147 21.420378 ( 0.0000, 0.0000, 0.0000) 11 O 5.152334 1.564502 21.429299 ( 0.0000, 0.0000, 0.0000) 12 O 0.006648 0.019368 25.761250 ( 0.0000, 0.0000, 0.0000) 13 O 4.449210 1.506001 24.624209 ( 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 3.200472 3.118700 20.163112 ( 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 0.021777 3.081376 23.424793 ( 0.0000, 0.0000, 0.0000) 23 O 3.196498 3.085296 22.791050 ( 0.0000, 0.0000, 0.0000) 24 O 1.245005 4.645627 21.425405 ( 0.0000, 0.0000, 0.0000) 25 O 5.159294 4.647654 21.438815 ( 0.0000, 0.0000, 0.0000) 26 O -0.153992 3.138843 25.898116 ( 0.0000, 0.0000, 0.0000) 27 O 4.411076 4.784932 24.636225 ( 0.0000, 0.0000, 0.0000) 28 O 2.018762 4.771592 24.729440 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200927 6.213739 20.172284 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049385 6.241735 23.321755 ( 0.0000, 0.0000, 0.0000) 38 O 3.196185 6.222729 22.552232 ( 0.0000, 0.0000, 0.0000) 39 O 1.243507 7.776949 21.386634 ( 0.0000, 0.0000, 0.0000) 40 O 5.158319 7.774301 21.403725 ( 0.0000, 0.0000, 0.0000) 41 O 0.004950 6.280617 25.746687 ( 0.0000, 0.0000, 0.0000) 42 O 4.413664 7.816188 24.632747 ( 0.0000, 0.0000, 0.0000) 43 O 2.013772 7.811591 24.663863 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003462 -0.000630 21.410430 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200184 1.562542 21.470134 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220123 -0.016921 24.975295 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029679 1.463346 24.618901 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002331 3.110580 21.458798 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202078 4.634490 21.450069 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228802 3.282391 24.825836 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003365 6.205998 21.445216 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197419 7.798535 21.435359 ( 0.0000, 0.0000, 0.0000) 68 O 3.327839 3.023939 26.500316 ( 0.0000, 0.0000, 0.0000) 69 O 3.232246 0.035560 26.660192 ( 0.0000, 0.0000, 0.0000) 70 O 1.982651 1.550111 24.683561 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.020116 7.773630 24.580254 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.026911 4.758012 24.603733 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213075 6.298208 24.505716 ( 0.0000, 0.0000, 1.1000) 74 O 0.442572 3.084598 27.182222 ( 0.0000, 0.0000, 0.0000) 75 H -0.334007 3.371346 27.745283 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:34:01 -2.35 +inf -534.156030 4 1 -0.0005 iter: 2 20:34:56 -1.39 -1.68 -627.035750 36 1 +0.0002 iter: 3 20:35:51 -1.71 -1.21 -530.212651 36 1 +0.0005 iter: 4 20:36:45 -2.20 -1.99 -528.085585 4 1 +0.0007 iter: 5 20:37:40 -2.61 -2.59 -528.029896 3 1 +0.0001 iter: 6 20:38:35 -3.62 -2.65 -527.974407 3 1 +0.0010 iter: 7 20:39:29 -3.78 -2.85 -527.941188 3 1 +0.0012 iter: 8 20:40:24 -4.22 -3.12 -527.937727 3 1 +0.0008 iter: 9 20:41:19 -4.39 -3.13 -527.933856 2 1 +0.0006 iter: 10 20:42:13 -4.71 -3.19 -527.930741 3 1 +0.0009 iter: 11 20:43:08 -4.96 -3.25 -527.929563 2 1 +0.0011 iter: 12 20:44:03 -5.01 -3.31 -527.929453 3 1 +0.0007 iter: 13 20:44:57 -5.00 -3.31 -527.930228 2 1 +0.0004 iter: 14 20:45:52 -5.18 -3.32 -527.927741 3 1 +0.0007 iter: 15 20:46:47 -5.08 -3.46 -527.927146 2 1 +0.0006 iter: 16 20:47:41 -5.11 -3.58 -527.926767 2 1 +0.0009 iter: 17 20:48:36 -5.19 -3.64 -527.927761 2 1 -0.0000 iter: 18 20:49:31 -5.72 -3.51 -527.926424 2 1 +0.0002 iter: 19 20:50:25 -5.54 -3.70 -527.926339 2 1 -0.0002 iter: 20 20:51:20 -5.34 -3.79 -527.926198 2 1 -0.0004 iter: 21 20:52:15 -5.66 -3.85 -527.926372 2 1 +0.0002 iter: 22 20:53:09 -6.05 -3.80 -527.926258 2 1 +0.0003 iter: 23 20:54:04 -6.04 -3.71 -527.926037 2 1 +0.0005 iter: 24 20:54:59 -6.02 -4.01 -527.926038 2 1 +0.0003 Converged after 24 iterations. Dipole moment: (-60.983090, -50.976904, -0.123982) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000220) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000001) 6 O ( 0.000000, 0.000000, 0.000001) 7 O ( 0.000000, 0.000000, 0.000001) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, -0.000007) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000024) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000004) 17 O ( 0.000000, 0.000000, 0.000004) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, 0.000001) 21 O ( 0.000000, 0.000000, 0.000001) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, -0.000005) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000005) 28 O ( 0.000000, 0.000000, 0.000004) 29 O ( 0.000000, 0.000000, 0.000003) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000003) 32 O ( 0.000000, 0.000000, 0.000003) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000001) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000001) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000049) 42 O ( 0.000000, 0.000000, 0.000007) 43 O ( 0.000000, 0.000000, 0.000005) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, 0.000007) 46 O ( 0.000000, 0.000000, -0.000007) 47 Ru ( 0.000000, 0.000000, -0.000008) 48 Ru ( 0.000000, 0.000000, 0.000058) 49 Ru ( 0.000000, 0.000000, 0.000013) 50 Ru ( 0.000000, 0.000000, -0.000013) 51 Ru ( 0.000000, 0.000000, 0.000020) 52 Ru ( 0.000000, 0.000000, -0.000082) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000115) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000006) 57 Ru ( 0.000000, 0.000000, 0.000029) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000026) 60 Ru ( 0.000000, 0.000000, -0.000052) 61 Ru ( 0.000000, 0.000000, 0.000020) 62 Ru ( 0.000000, 0.000000, 0.000093) 63 Ru ( 0.000000, 0.000000, -0.000098) 64 Ru ( 0.000000, 0.000000, 0.000029) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, -0.000061) 67 Ru ( 0.000000, 0.000000, 0.000019) 68 O ( 0.000000, 0.000000, 0.000003) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, 0.000000) 71 Ni ( 0.000000, 0.000000, 0.000014) 72 Ni ( 0.000000, 0.000000, 0.000240) 73 Ni ( 0.000000, 0.000000, 0.000029) 74 O ( 0.000000, 0.000000, -0.000004) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +392.695014 Potential: -550.271119 External: +0.000000 XC: -395.264350 Entropy (-ST): -0.424085 Local: +25.126459 -------------------------- Free energy: -528.138080 Extrapolated: -527.926038 Dipole-layer corrected work functions: 5.698186, 6.074336 eV Spin contamination: 0.000628 electrons Fermi level: -5.88626 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98331 0.29149 -5.98331 0.29148 0 344 -5.95526 0.26633 -5.95525 0.26632 0 345 -5.84381 0.09989 -5.84382 0.09989 0 346 -5.82644 0.07737 -5.82642 0.07735 1 343 -5.96301 0.27425 -5.96300 0.27424 1 344 -5.93677 0.24436 -5.93671 0.24428 1 345 -5.88422 0.16326 -5.88420 0.16324 1 346 -5.86185 0.12677 -5.86183 0.12675 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00221 0.03967 -0.35832 1 O -0.00387 0.02142 0.54052 2 O -0.46280 -0.00139 -0.68603 3 O 0.45775 -0.00412 -0.68294 4 O 0.00386 -0.00607 -0.05788 5 O 0.00856 0.10578 0.27416 6 O 0.02128 0.00375 -0.05006 7 O -0.02728 0.00463 -0.05080 8 O 0.01271 0.07178 -0.08278 9 O -0.01845 -0.01654 -0.04635 10 O 0.00214 -0.00436 0.00720 11 O 0.00748 -0.00451 0.00985 12 O -0.00571 0.03792 0.01213 13 O 0.06761 0.04400 0.00753 14 O -0.00625 -0.01962 -0.37640 15 O -0.00210 -0.03682 0.49122 16 O -0.46149 0.00264 -0.68682 17 O 0.46361 0.00389 -0.68765 18 O 0.00775 0.02053 -0.00682 19 O -0.01299 -0.04868 0.46295 20 O -0.01360 -0.00447 -0.05996 21 O 0.01515 -0.01238 -0.05900 22 O -0.02445 0.00514 0.10373 23 O 0.01356 0.03191 -0.00271 24 O -0.00906 -0.02472 0.01497 25 O 0.02321 -0.00416 0.01637 26 O -0.18239 -0.03094 -0.48815 27 O 0.16944 0.10981 -0.01402 28 O -0.04690 0.14686 -0.00133 29 O -0.00602 -0.01819 -0.34353 30 O -0.00146 0.02032 0.62057 31 O -0.45511 -0.00306 -0.67809 32 O 0.45489 -0.00263 -0.67797 33 O 0.01964 -0.03254 -0.11857 34 O -0.01037 -0.00317 0.50669 35 O -0.02986 0.01335 -0.00491 36 O 0.03172 0.01624 -0.00447 37 O -0.01623 -0.01989 0.18138 38 O -0.00946 0.00802 0.10596 39 O 0.05625 0.00325 0.00334 40 O -0.00783 -0.00162 0.00790 41 O -0.00730 0.03844 -0.20511 42 O 0.06445 -0.15571 -0.00857 43 O 0.02844 -0.13752 -0.01159 44 O 0.00182 0.02772 1.39133 45 O -0.00490 -0.01167 1.42404 46 O 0.00136 -0.01751 1.34402 47 Ru -0.00091 0.01707 1.70880 48 Ru 0.00745 -0.05135 -2.38295 49 Ru 0.00968 0.00628 0.21073 50 Ru 0.00997 0.09995 -0.34503 51 Ru -0.03938 0.05898 0.03777 52 Ru -0.00851 0.03600 -0.00589 53 Ru -0.06193 0.15461 0.36840 54 Ru -0.03717 0.05022 0.07544 55 Ru -0.00032 -0.00421 1.74685 56 Ru 0.00004 0.10865 -2.35845 57 Ru 0.00171 0.08014 0.21894 58 Ru 0.02284 0.00723 -0.28996 59 Ru 0.03116 -0.01663 -0.14194 60 Ru -0.02694 -0.10794 -0.06235 61 Ru -0.04435 -0.28144 0.29435 62 Ru 0.00237 -0.01153 1.70212 63 Ru -0.00126 -0.05851 -2.33000 64 Ru 0.00753 -0.08319 0.28301 65 Ru 0.00482 -0.12536 -0.37229 66 Ru -0.02186 0.00220 -0.08223 67 Ru -0.01470 0.08733 0.03957 68 O -0.01739 0.01323 -0.28457 69 O -0.01491 -0.00334 -0.32574 70 O 0.03051 -0.02081 0.02158 71 Ni -0.02638 -0.17908 0.13882 72 Ni -0.03265 0.09716 0.06729 73 Ni -0.05042 0.10068 -0.05159 74 O -0.71287 0.30991 0.91396 75 H 0.67897 -0.19331 -0.36403 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200559 0.006137 20.168488 ( 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 0.037026 -0.021458 23.332052 ( 0.0000, 0.0000, 0.0000) 9 O 3.192521 -0.002268 22.659236 ( 0.0000, 0.0000, 0.0000) 10 O 1.246422 1.565573 21.419331 ( 0.0000, 0.0000, 0.0000) 11 O 5.151944 1.564830 21.428655 ( 0.0000, 0.0000, 0.0000) 12 O 0.006794 0.018548 25.761103 ( 0.0000, 0.0000, 0.0000) 13 O 4.450434 1.507126 24.624324 ( 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 3.201187 3.119635 20.162546 ( 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 0.021036 3.081793 23.428473 ( 0.0000, 0.0000, 0.0000) 23 O 3.196614 3.087155 22.791425 ( 0.0000, 0.0000, 0.0000) 24 O 1.244498 4.644411 21.425851 ( 0.0000, 0.0000, 0.0000) 25 O 5.160332 4.647295 21.439621 ( 0.0000, 0.0000, 0.0000) 26 O -0.150343 3.138463 25.885851 ( 0.0000, 0.0000, 0.0000) 27 O 4.414567 4.787160 24.636359 ( 0.0000, 0.0000, 0.0000) 28 O 2.018222 4.777085 24.730800 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.202173 6.211677 20.168023 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049153 6.240263 23.325739 ( 0.0000, 0.0000, 0.0000) 38 O 3.195271 6.222384 22.553316 ( 0.0000, 0.0000, 0.0000) 39 O 1.245162 7.776779 21.386490 ( 0.0000, 0.0000, 0.0000) 40 O 5.158014 7.774202 21.405182 ( 0.0000, 0.0000, 0.0000) 41 O 0.004809 6.282644 25.740499 ( 0.0000, 0.0000, 0.0000) 42 O 4.414742 7.809429 24.632803 ( 0.0000, 0.0000, 0.0000) 43 O 2.014764 7.807483 24.663398 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002631 0.000460 21.411385 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199744 1.563531 21.469247 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219693 -0.016126 24.976628 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029943 1.463914 24.620130 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002953 3.109852 21.455414 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201609 4.632164 21.448853 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227717 3.279398 24.827739 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002995 6.205864 21.444608 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197170 7.799487 21.435241 ( 0.0000, 0.0000, 0.0000) 68 O 3.325875 3.022513 26.496876 ( 0.0000, 0.0000, 0.0000) 69 O 3.230891 0.036238 26.655263 ( 0.0000, 0.0000, 0.0000) 70 O 1.985109 1.547339 24.683478 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.019057 7.769167 24.582187 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025666 4.760673 24.604752 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211980 6.299652 24.502142 ( 0.0000, 0.0000, 1.1000) 74 O 0.441096 3.088071 27.188484 ( 0.0000, 0.0000, 0.0000) 75 H -0.322379 3.370599 27.742193 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 20:57:28 -2.67 +inf -529.063363 4 1 +0.0003 iter: 2 20:58:23 -2.23 -2.11 -545.087089 4 1 +0.0004 iter: 3 20:59:18 -2.22 -1.48 -529.715051 4 1 +0.0007 iter: 4 21:00:12 -3.11 -2.02 -528.068880 3 1 +0.0003 iter: 5 21:01:07 -3.99 -2.69 -528.012160 3 1 +0.0003 iter: 6 21:02:02 -3.88 -2.83 -527.977705 3 1 +0.0005 iter: 7 21:02:56 -3.88 -2.87 -528.130869 3 1 +0.0006 iter: 8 21:03:51 -3.91 -2.51 -527.954245 3 1 +0.0007 iter: 9 21:04:46 -4.51 -3.16 -527.948503 2 1 +0.0009 iter: 10 21:05:41 -4.82 -3.37 -527.947824 2 1 +0.0008 iter: 11 21:06:35 -5.24 -3.39 -527.947962 2 1 +0.0010 iter: 12 21:07:30 -5.57 -3.34 -527.946738 2 1 +0.0007 iter: 13 21:08:25 -5.32 -3.49 -527.946077 2 1 +0.0005 iter: 14 21:09:19 -4.91 -3.49 -527.945426 3 1 +0.0007 iter: 15 21:10:14 -4.85 -3.56 -527.945156 2 1 +0.0002 iter: 16 21:11:09 -5.07 -3.57 -527.954610 2 1 +0.0000 iter: 17 21:12:03 -5.22 -3.13 -527.944459 3 1 +0.0002 iter: 18 21:12:58 -5.60 -3.83 -527.944311 2 1 +0.0002 iter: 19 21:13:53 -5.66 -3.91 -527.944148 2 1 +0.0003 iter: 20 21:14:47 -5.79 -4.00 -527.944479 2 1 +0.0004 iter: 21 21:15:42 -6.34 -3.83 -527.944124 2 1 +0.0004 iter: 22 21:16:37 -6.35 -3.96 -527.944093 2 1 +0.0005 iter: 23 21:17:31 -6.51 -4.11 -527.944089 2 1 +0.0003 Converged after 23 iterations. Dipole moment: (-61.042827, -51.197052, -0.119989) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000193) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000030) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000003) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000004) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000005) 28 O ( 0.000000, 0.000000, 0.000005) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000008) 38 O ( 0.000000, 0.000000, 0.000005) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000025) 42 O ( 0.000000, 0.000000, 0.000007) 43 O ( 0.000000, 0.000000, 0.000007) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000008) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000035) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000006) 51 Ru ( 0.000000, 0.000000, 0.000010) 52 Ru ( 0.000000, 0.000000, -0.000023) 53 Ru ( 0.000000, 0.000000, 0.000009) 54 Ru ( 0.000000, 0.000000, -0.000120) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000020) 57 Ru ( 0.000000, 0.000000, 0.000004) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000014) 60 Ru ( 0.000000, 0.000000, -0.000015) 61 Ru ( 0.000000, 0.000000, 0.000013) 62 Ru ( 0.000000, 0.000000, 0.000036) 63 Ru ( 0.000000, 0.000000, 0.000023) 64 Ru ( 0.000000, 0.000000, 0.000003) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, -0.000026) 67 Ru ( 0.000000, 0.000000, 0.000006) 68 O ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, -0.000003) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, 0.000065) 72 Ni ( 0.000000, 0.000000, 0.000150) 73 Ni ( 0.000000, 0.000000, 0.000105) 74 O ( 0.000000, 0.000000, -0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +393.726081 Potential: -551.101406 External: +0.000000 XC: -395.494486 Entropy (-ST): -0.423167 Local: +25.137305 -------------------------- Free energy: -528.155673 Extrapolated: -527.944089 Dipole-layer corrected work functions: 5.698024, 6.062062 eV Spin contamination: 0.000386 electrons Fermi level: -5.88004 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97755 0.29182 -5.97754 0.29182 0 344 -5.94982 0.26716 -5.94982 0.26716 0 345 -5.83745 0.09968 -5.83745 0.09968 0 346 -5.81934 0.07633 -5.81934 0.07632 1 343 -5.95743 0.27487 -5.95744 0.27487 1 344 -5.93035 0.24409 -5.93028 0.24399 1 345 -5.87834 0.16384 -5.87834 0.16383 1 346 -5.85565 0.12680 -5.85563 0.12677 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00207 0.03794 -0.36183 1 O -0.00419 0.02178 0.54039 2 O -0.46143 -0.00111 -0.68839 3 O 0.45619 -0.00377 -0.68512 4 O 0.00159 0.01267 -0.00422 5 O 0.00351 0.10381 0.28785 6 O 0.02353 0.00575 -0.04895 7 O -0.02940 0.00806 -0.04759 8 O -0.00769 -0.01680 0.03098 9 O 0.01228 0.00614 0.00520 10 O 0.00641 -0.00019 0.00732 11 O -0.00409 0.00425 0.00784 12 O -0.00657 0.02884 -0.01580 13 O 0.01241 -0.01911 -0.00998 14 O -0.00631 -0.01753 -0.37567 15 O -0.00281 -0.03730 0.48901 16 O -0.46095 0.00237 -0.68901 17 O 0.46257 0.00360 -0.69004 18 O -0.00152 -0.01144 -0.01357 19 O -0.01042 -0.04846 0.43304 20 O -0.00660 -0.00922 -0.07123 21 O 0.00905 -0.01642 -0.06560 22 O 0.00896 0.01150 -0.04773 23 O 0.00062 -0.00614 0.00967 24 O 0.00370 0.00996 0.00381 25 O -0.00707 0.00283 0.00303 26 O 0.11365 -0.02213 0.18968 27 O -0.03072 0.02023 0.00458 28 O 0.01816 -0.01267 0.00002 29 O -0.00592 -0.01800 -0.34433 30 O -0.00258 0.02001 0.61926 31 O -0.45383 -0.00301 -0.68005 32 O 0.45381 -0.00259 -0.67998 33 O -0.00166 0.00497 0.01809 34 O -0.00822 -0.00085 0.50705 35 O -0.02458 0.01344 -0.01394 36 O 0.02741 0.01434 -0.01202 37 O 0.00519 0.00789 -0.03546 38 O 0.00271 -0.00851 -0.04950 39 O -0.00867 0.00086 0.00448 40 O 0.00297 -0.00104 -0.00062 41 O -0.00160 -0.01605 0.05461 42 O -0.00651 0.02945 -0.00045 43 O -0.00422 0.00734 -0.00137 44 O 0.00154 0.02959 1.40686 45 O -0.00545 -0.01195 1.44083 46 O 0.00142 -0.01808 1.36171 47 Ru -0.00070 0.01638 1.70260 48 Ru 0.00790 -0.05238 -2.38274 49 Ru 0.01098 0.00682 0.18495 50 Ru 0.01081 0.09522 -0.34769 51 Ru -0.00694 -0.00333 -0.00522 52 Ru 0.00293 0.01059 -0.00254 53 Ru 0.02766 -0.01307 0.02522 54 Ru 0.01935 -0.06372 0.03189 55 Ru -0.00027 -0.00347 1.74060 56 Ru 0.00135 0.10959 -2.35738 57 Ru 0.00221 0.07840 0.20694 58 Ru 0.02134 0.00845 -0.29294 59 Ru 0.00416 -0.00705 0.01141 60 Ru -0.00261 0.01729 -0.00785 61 Ru -0.03978 0.00364 0.03551 62 Ru 0.00239 -0.01186 1.69721 63 Ru -0.00104 -0.05865 -2.32878 64 Ru 0.00816 -0.08352 0.23600 65 Ru 0.00542 -0.12232 -0.36748 66 Ru 0.00476 0.01501 0.01390 67 Ru 0.00860 -0.01908 -0.01205 68 O -0.00950 0.00047 -0.00951 69 O 0.00936 -0.00182 -0.00612 70 O -0.03033 0.01003 0.00227 71 Ni 0.00202 0.02654 0.01387 72 Ni 0.02163 0.01687 0.01140 73 Ni 0.00212 -0.00088 -0.01406 74 O -0.15765 0.03387 -0.27173 75 H 0.10894 0.00365 -0.07160 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200560 0.006136 20.168429 ( 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 0.036786 -0.021881 23.332602 ( 0.0000, 0.0000, 0.0000) 9 O 3.192980 -0.002079 22.659381 ( 0.0000, 0.0000, 0.0000) 10 O 1.246514 1.565614 21.419560 ( 0.0000, 0.0000, 0.0000) 11 O 5.151955 1.564943 21.428814 ( 0.0000, 0.0000, 0.0000) 12 O 0.006534 0.019520 25.761115 ( 0.0000, 0.0000, 0.0000) 13 O 4.450239 1.506888 24.624131 ( 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 3.201099 3.119435 20.162399 ( 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 0.021294 3.081865 23.426819 ( 0.0000, 0.0000, 0.0000) 23 O 3.196588 3.086965 22.791364 ( 0.0000, 0.0000, 0.0000) 24 O 1.244671 4.644689 21.425790 ( 0.0000, 0.0000, 0.0000) 25 O 5.160111 4.647396 21.439537 ( 0.0000, 0.0000, 0.0000) 26 O -0.150355 3.139011 25.886694 ( 0.0000, 0.0000, 0.0000) 27 O 4.413741 4.787483 24.636380 ( 0.0000, 0.0000, 0.0000) 28 O 2.018657 4.776619 24.730702 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201970 6.212098 20.168507 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049267 6.240330 23.324937 ( 0.0000, 0.0000, 0.0000) 38 O 3.195427 6.222337 22.552584 ( 0.0000, 0.0000, 0.0000) 39 O 1.244848 7.776849 21.386655 ( 0.0000, 0.0000, 0.0000) 40 O 5.158133 7.774211 21.405139 ( 0.0000, 0.0000, 0.0000) 41 O 0.004684 6.282253 25.741954 ( 0.0000, 0.0000, 0.0000) 42 O 4.414653 7.810419 24.632632 ( 0.0000, 0.0000, 0.0000) 43 O 2.014606 7.808065 24.663460 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002765 0.000227 21.411070 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199889 1.563448 21.469333 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220014 -0.016550 24.977058 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030218 1.463098 24.620575 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002915 3.109863 21.455918 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201653 4.632936 21.449158 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227213 3.280256 24.828010 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003132 6.206003 21.444710 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197310 7.798967 21.435451 ( 0.0000, 0.0000, 0.0000) 68 O 3.325832 3.022647 26.497150 ( 0.0000, 0.0000, 0.0000) 69 O 3.231223 0.036195 26.655582 ( 0.0000, 0.0000, 0.0000) 70 O 1.984319 1.547593 24.683626 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.019237 7.770148 24.582072 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.026208 4.760589 24.604845 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212089 6.299426 24.502187 ( 0.0000, 0.0000, 1.1000) 74 O 0.440259 3.088663 27.186765 ( 0.0000, 0.0000, 0.0000) 75 H -0.321837 3.371334 27.741239 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:20:01 -3.79 +inf -528.266606 3 1 +0.0002 iter: 2 21:20:56 -2.85 -2.38 -531.946467 3 1 -0.0000 iter: 3 21:21:51 -3.32 -1.84 -528.318964 4 1 +0.0002 iter: 4 21:22:46 -3.28 -2.35 -527.949042 2 1 +0.0003 iter: 5 21:23:41 -4.20 -3.51 -527.947440 2 1 +0.0004 iter: 6 21:24:35 -4.57 -3.63 -527.945480 2 1 +0.0005 iter: 7 21:25:30 -5.41 -3.69 -527.945599 2 1 +0.0004 iter: 8 21:26:25 -5.40 -3.58 -527.944780 2 1 +0.0003 iter: 9 21:27:19 -5.93 -3.78 -527.944256 2 1 +0.0003 iter: 10 21:28:14 -6.40 -4.10 -527.944311 2 1 +0.0003 Converged after 10 iterations. Dipole moment: (-61.085529, -51.205199, -0.120132) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000245) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000032) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000005) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000006) 28 O ( 0.000000, 0.000000, 0.000007) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000009) 38 O ( 0.000000, 0.000000, 0.000006) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000025) 42 O ( 0.000000, 0.000000, 0.000008) 43 O ( 0.000000, 0.000000, 0.000008) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, -0.000006) 47 Ru ( 0.000000, 0.000000, 0.000000) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000005) 51 Ru ( 0.000000, 0.000000, 0.000009) 52 Ru ( 0.000000, 0.000000, -0.000016) 53 Ru ( 0.000000, 0.000000, 0.000014) 54 Ru ( 0.000000, 0.000000, -0.000127) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000020) 57 Ru ( 0.000000, 0.000000, 0.000005) 58 Ru ( 0.000000, 0.000000, -0.000003) 59 Ru ( 0.000000, 0.000000, 0.000016) 60 Ru ( 0.000000, 0.000000, -0.000013) 61 Ru ( 0.000000, 0.000000, 0.000018) 62 Ru ( 0.000000, 0.000000, 0.000032) 63 Ru ( 0.000000, 0.000000, -0.000030) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, -0.000020) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 O ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, 0.000081) 72 Ni ( 0.000000, 0.000000, 0.000149) 73 Ni ( 0.000000, 0.000000, 0.000140) 74 O ( 0.000000, 0.000000, -0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.046259 Potential: -551.389708 External: +0.000000 XC: -395.539097 Entropy (-ST): -0.422837 Local: +25.149654 -------------------------- Free energy: -528.155730 Extrapolated: -527.944311 Dipole-layer corrected work functions: 5.703093, 6.067562 eV Spin contamination: 0.000372 electrons Fermi level: -5.88533 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98259 0.29165 -5.98259 0.29164 0 344 -5.95474 0.26677 -5.95476 0.26679 0 345 -5.84262 0.09952 -5.84262 0.09952 0 346 -5.82461 0.07631 -5.82460 0.07630 1 343 -5.96245 0.27460 -5.96246 0.27461 1 344 -5.93640 0.24509 -5.93631 0.24496 1 345 -5.88380 0.16412 -5.88379 0.16410 1 346 -5.86092 0.12678 -5.86090 0.12674 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00253 0.03754 -0.36603 1 O -0.00407 0.02210 0.53883 2 O -0.45759 -0.00125 -0.70110 3 O 0.45244 -0.00395 -0.69792 4 O 0.00120 0.01120 -0.02424 5 O 0.00433 0.10447 0.29483 6 O 0.02371 0.00490 -0.05120 7 O -0.02943 0.00663 -0.05073 8 O -0.00075 -0.00149 0.02690 9 O 0.00925 0.01099 -0.01238 10 O 0.00654 -0.00104 0.00533 11 O -0.00441 0.00940 0.00439 12 O -0.01112 0.04931 -0.02387 13 O 0.02559 -0.01989 -0.01220 14 O -0.00639 -0.01900 -0.38173 15 O -0.00278 -0.03719 0.48903 16 O -0.45720 0.00244 -0.70163 17 O 0.45881 0.00363 -0.70265 18 O -0.00184 -0.01629 -0.02437 19 O -0.01022 -0.04952 0.43287 20 O -0.00929 -0.00731 -0.06745 21 O 0.01164 -0.01482 -0.06383 22 O -0.00050 0.00672 -0.07877 23 O 0.00564 -0.00698 0.00122 24 O 0.00461 0.00973 -0.00740 25 O -0.00672 0.00073 -0.00558 26 O 0.00182 0.05434 0.10036 27 O -0.02318 0.05090 -0.00790 28 O 0.00742 -0.00020 -0.01734 29 O -0.00586 -0.01629 -0.34999 30 O -0.00230 0.01983 0.62052 31 O -0.44999 -0.00291 -0.69263 32 O 0.44990 -0.00249 -0.69244 33 O -0.00053 0.00717 -0.00434 34 O -0.00963 -0.00111 0.50758 35 O -0.02598 0.01326 -0.01257 36 O 0.02853 0.01469 -0.01118 37 O 0.00328 -0.01754 0.03314 38 O 0.00312 -0.00595 -0.01376 39 O -0.00838 0.00772 0.00148 40 O 0.00028 0.00259 -0.00581 41 O -0.00826 -0.02503 0.01249 42 O 0.00745 0.01747 0.00735 43 O -0.01084 -0.00869 0.00176 44 O 0.00147 0.02964 1.40317 45 O -0.00510 -0.01179 1.43487 46 O 0.00138 -0.01846 1.35813 47 Ru -0.00080 0.01602 1.67284 48 Ru 0.00779 -0.05280 -2.39591 49 Ru 0.01066 0.00517 0.19864 50 Ru 0.01014 0.09421 -0.34576 51 Ru -0.01437 0.02224 0.00956 52 Ru -0.00123 0.01950 -0.00383 53 Ru -0.00734 0.03502 0.05118 54 Ru -0.01582 0.01403 -0.00550 55 Ru -0.00029 -0.00329 1.71070 56 Ru 0.00116 0.11036 -2.37038 57 Ru 0.00273 0.08099 0.21536 58 Ru 0.02134 0.01033 -0.29132 59 Ru 0.00802 -0.00240 -0.03348 60 Ru -0.00684 -0.04913 -0.03878 61 Ru -0.00471 -0.06253 0.04876 62 Ru 0.00239 -0.01151 1.66637 63 Ru -0.00114 -0.05896 -2.34167 64 Ru 0.00849 -0.08522 0.25704 65 Ru 0.00513 -0.12310 -0.37048 66 Ru -0.00677 0.00210 -0.02394 67 Ru -0.00041 0.03651 -0.01655 68 O 0.00454 -0.00704 -0.04202 69 O 0.00677 0.00055 -0.04242 70 O -0.05746 0.01088 -0.00024 71 Ni -0.00485 -0.04378 0.03636 72 Ni -0.00320 0.03912 0.00938 73 Ni -0.00410 0.02239 -0.01842 74 O -0.24753 0.12332 -0.01287 75 H 0.08062 0.02010 -0.06117 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200590 0.006009 20.167644 ( 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 0.036110 -0.023253 23.334423 ( 0.0000, 0.0000, 0.0000) 9 O 3.194568 -0.001279 22.659438 ( 0.0000, 0.0000, 0.0000) 10 O 1.247004 1.565741 21.420325 ( 0.0000, 0.0000, 0.0000) 11 O 5.151845 1.565462 21.429325 ( 0.0000, 0.0000, 0.0000) 12 O 0.005505 0.023459 25.760905 ( 0.0000, 0.0000, 0.0000) 13 O 4.449822 1.505993 24.623027 ( 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 3.200793 3.118636 20.161550 ( 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 0.022078 3.082183 23.419729 ( 0.0000, 0.0000, 0.0000) 23 O 3.196579 3.086304 22.790887 ( 0.0000, 0.0000, 0.0000) 24 O 1.245385 4.645678 21.425328 ( 0.0000, 0.0000, 0.0000) 25 O 5.159257 4.647693 21.439085 ( 0.0000, 0.0000, 0.0000) 26 O -0.151150 3.142972 25.888815 ( 0.0000, 0.0000, 0.0000) 27 O 4.410757 4.789908 24.635959 ( 0.0000, 0.0000, 0.0000) 28 O 2.019984 4.775541 24.729888 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201323 6.213586 20.169605 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049692 6.240005 23.323665 ( 0.0000, 0.0000, 0.0000) 38 O 3.195983 6.222098 22.550231 ( 0.0000, 0.0000, 0.0000) 39 O 1.243709 7.777200 21.387166 ( 0.0000, 0.0000, 0.0000) 40 O 5.158535 7.774293 21.404909 ( 0.0000, 0.0000, 0.0000) 41 O 0.004051 6.280615 25.746351 ( 0.0000, 0.0000, 0.0000) 42 O 4.414617 7.813312 24.632274 ( 0.0000, 0.0000, 0.0000) 43 O 2.013882 7.809428 24.663746 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.003059 -0.000008 21.410021 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200329 1.563310 21.469437 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220481 -0.017500 24.978497 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030575 1.461510 24.621512 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002958 3.110064 21.456475 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201727 4.634387 21.449571 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225773 3.282541 24.829417 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003397 6.206319 21.444264 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197667 7.798326 21.436249 ( 0.0000, 0.0000, 0.0000) 68 O 3.325772 3.022820 26.497591 ( 0.0000, 0.0000, 0.0000) 69 O 3.232323 0.036054 26.656546 ( 0.0000, 0.0000, 0.0000) 70 O 1.980840 1.548601 24.683853 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.019773 7.772079 24.582295 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027738 4.761108 24.605240 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212257 6.299248 24.501621 ( 0.0000, 0.0000, 1.1000) 74 O 0.435731 3.092718 27.183393 ( 0.0000, 0.0000, 0.0000) 75 H -0.320417 3.375325 27.738058 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:30:44 -3.17 +inf -528.010930 3 1 +0.0005 iter: 2 21:31:39 -3.42 -2.72 -528.635859 3 1 +0.0004 iter: 3 21:32:33 -3.67 -2.20 -527.950750 3 1 +0.0005 iter: 4 21:33:28 -4.18 -3.30 -527.950048 2 1 +0.0006 iter: 5 21:34:23 -4.91 -3.18 -527.945787 3 1 +0.0006 iter: 6 21:35:18 -5.01 -3.37 -527.942150 2 1 +0.0007 iter: 7 21:36:12 -5.32 -3.64 -527.941686 2 1 +0.0005 iter: 8 21:37:07 -5.41 -3.70 -527.941443 2 1 +0.0003 iter: 9 21:38:02 -5.67 -3.65 -527.941725 2 1 +0.0004 iter: 10 21:38:56 -5.91 -3.66 -527.941301 2 1 +0.0003 iter: 11 21:39:51 -5.84 -3.85 -527.941422 2 1 +0.0001 iter: 12 21:40:46 -5.88 -3.86 -527.941353 2 1 +0.0001 iter: 13 21:41:41 -6.16 -3.97 -527.941639 2 1 +0.0001 iter: 14 21:42:35 -6.11 -3.80 -527.941322 2 1 +0.0001 iter: 15 21:43:30 -6.13 -4.06 -527.941317 2 1 +0.0001 Converged after 15 iterations. Dipole moment: (-61.146621, -51.358202, -0.115108) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000083) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000033) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000006) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000007) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000017) 42 O ( 0.000000, 0.000000, 0.000003) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000015) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000007) 51 Ru ( 0.000000, 0.000000, 0.000013) 52 Ru ( 0.000000, 0.000000, 0.000006) 53 Ru ( 0.000000, 0.000000, 0.000004) 54 Ru ( 0.000000, 0.000000, -0.000140) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000010) 60 Ru ( 0.000000, 0.000000, 0.000014) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, 0.000034) 63 Ru ( 0.000000, 0.000000, -0.000018) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, -0.000022) 67 Ru ( 0.000000, 0.000000, 0.000011) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, 0.000058) 72 Ni ( 0.000000, 0.000000, 0.000123) 73 Ni ( 0.000000, 0.000000, -0.000019) 74 O ( 0.000000, 0.000000, -0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.825716 Potential: -551.973152 External: +0.000000 XC: -395.733485 Entropy (-ST): -0.423276 Local: +25.151241 -------------------------- Free energy: -528.152955 Extrapolated: -527.941317 Dipole-layer corrected work functions: 5.701846, 6.051072 eV Spin contamination: 0.000325 electrons Fermi level: -5.87646 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97390 0.29178 -5.97390 0.29177 0 344 -5.94523 0.26609 -5.94523 0.26609 0 345 -5.83397 0.09982 -5.83397 0.09982 0 346 -5.81575 0.07632 -5.81575 0.07632 1 343 -5.95305 0.27409 -5.95305 0.27409 1 344 -5.92816 0.24589 -5.92813 0.24585 1 345 -5.87432 0.16310 -5.87431 0.16309 1 346 -5.85256 0.12757 -5.85255 0.12756 Gap: 0.054 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00230 0.03543 -0.36294 1 O -0.00388 0.02264 0.54076 2 O -0.45975 -0.00116 -0.69418 3 O 0.45480 -0.00388 -0.69111 4 O -0.00037 0.00052 -0.00061 5 O 0.00608 0.10766 0.29810 6 O 0.02485 0.00510 -0.05235 7 O -0.03054 0.00632 -0.05163 8 O 0.00551 0.00901 -0.00495 9 O -0.00284 -0.00914 -0.01863 10 O 0.00354 -0.01536 -0.00505 11 O 0.00425 -0.00632 -0.00663 12 O -0.01502 0.00183 0.05404 13 O 0.02005 0.00266 -0.00475 14 O -0.00521 -0.01989 -0.37633 15 O -0.00253 -0.03774 0.48998 16 O -0.45914 0.00232 -0.69519 17 O 0.46080 0.00368 -0.69598 18 O -0.00115 0.00194 0.00258 19 O -0.00953 -0.05074 0.43798 20 O -0.00901 -0.00652 -0.06318 21 O 0.01108 -0.01433 -0.06053 22 O -0.01527 -0.00530 0.03729 23 O 0.00683 0.00828 0.00640 24 O -0.00799 -0.00190 -0.01205 25 O 0.01270 -0.00156 -0.01214 26 O -0.06268 0.01136 -0.11224 27 O 0.02474 0.03495 -0.00400 28 O -0.03552 0.03641 -0.00942 29 O -0.00615 -0.01276 -0.34538 30 O -0.00181 0.01966 0.62469 31 O -0.45243 -0.00292 -0.68608 32 O 0.45227 -0.00262 -0.68599 33 O 0.00603 -0.00443 -0.03442 34 O -0.00946 -0.00113 0.51462 35 O -0.02505 0.01258 -0.01169 36 O 0.02730 0.01516 -0.01063 37 O -0.00665 -0.01104 0.09536 38 O -0.00442 0.01172 0.04463 39 O 0.01933 0.00864 0.00517 40 O -0.00877 0.00023 -0.00455 41 O 0.00099 0.01516 -0.05906 42 O 0.02077 -0.01133 0.00493 43 O -0.00441 -0.03337 -0.00244 44 O 0.00164 0.02840 1.39513 45 O -0.00510 -0.01098 1.42776 46 O 0.00131 -0.01829 1.34809 47 Ru -0.00085 0.01642 1.69007 48 Ru 0.00756 -0.05253 -2.39355 49 Ru 0.00975 0.00435 0.19502 50 Ru 0.01031 0.10408 -0.34686 51 Ru -0.02270 0.04268 0.05208 52 Ru -0.00564 0.02343 -0.00544 53 Ru -0.03249 0.10115 0.01722 54 Ru -0.05855 0.13921 -0.10044 55 Ru -0.00036 -0.00408 1.72769 56 Ru 0.00092 0.10936 -2.36884 57 Ru 0.00205 0.07938 0.21458 58 Ru 0.02163 0.00456 -0.28872 59 Ru 0.01015 0.01642 -0.08050 60 Ru -0.01053 -0.11588 -0.07955 61 Ru 0.01988 -0.15088 0.00930 62 Ru 0.00231 -0.01104 1.68269 63 Ru -0.00108 -0.05796 -2.34051 64 Ru 0.00748 -0.08215 0.26005 65 Ru 0.00544 -0.12614 -0.37092 66 Ru -0.01640 -0.01202 -0.02520 67 Ru -0.01099 0.09690 -0.04325 68 O -0.00117 -0.01528 -0.04273 69 O 0.00049 0.00061 -0.01562 70 O 0.00362 0.00563 0.00929 71 Ni -0.01502 -0.10692 0.07146 72 Ni -0.03454 0.03492 -0.00925 73 Ni -0.02105 0.06991 -0.01949 74 O 0.01064 0.02826 -0.00731 75 H -0.08572 0.09623 0.05300 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200574 0.006063 20.167793 ( 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 0.036172 -0.023000 23.334011 ( 0.0000, 0.0000, 0.0000) 9 O 3.194276 -0.001528 22.659175 ( 0.0000, 0.0000, 0.0000) 10 O 1.246947 1.565578 21.420141 ( 0.0000, 0.0000, 0.0000) 11 O 5.151862 1.565283 21.429136 ( 0.0000, 0.0000, 0.0000) 12 O 0.005479 0.022743 25.761517 ( 0.0000, 0.0000, 0.0000) 13 O 4.450076 1.506172 24.623150 ( 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 3.200843 3.118764 20.161734 ( 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 0.021857 3.082025 23.421624 ( 0.0000, 0.0000, 0.0000) 23 O 3.196633 3.086597 22.791111 ( 0.0000, 0.0000, 0.0000) 24 O 1.245117 4.645463 21.425329 ( 0.0000, 0.0000, 0.0000) 25 O 5.159545 4.647652 21.439045 ( 0.0000, 0.0000, 0.0000) 26 O -0.151745 3.141919 25.887335 ( 0.0000, 0.0000, 0.0000) 27 O 4.411653 4.789634 24.636229 ( 0.0000, 0.0000, 0.0000) 28 O 2.019475 4.776063 24.729979 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201486 6.213175 20.169104 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049496 6.240122 23.324218 ( 0.0000, 0.0000, 0.0000) 38 O 3.195773 6.222219 22.550634 ( 0.0000, 0.0000, 0.0000) 39 O 1.244077 7.777176 21.387131 ( 0.0000, 0.0000, 0.0000) 40 O 5.158402 7.774231 21.404922 ( 0.0000, 0.0000, 0.0000) 41 O 0.004191 6.281040 25.745326 ( 0.0000, 0.0000, 0.0000) 42 O 4.414747 7.812612 24.632365 ( 0.0000, 0.0000, 0.0000) 43 O 2.013966 7.808783 24.663646 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002797 0.000258 21.410700 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200214 1.563460 21.469355 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220311 -0.016812 24.978185 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030203 1.462571 24.620513 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003012 3.110160 21.456034 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201640 4.633459 21.448864 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226088 3.281129 24.828701 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003248 6.206276 21.444289 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197551 7.799038 21.435561 ( 0.0000, 0.0000, 0.0000) 68 O 3.325843 3.022818 26.497552 ( 0.0000, 0.0000, 0.0000) 69 O 3.232208 0.036159 26.656422 ( 0.0000, 0.0000, 0.0000) 70 O 1.981719 1.548326 24.683832 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.019543 7.771168 24.582861 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027306 4.761211 24.605139 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212202 6.299749 24.501493 ( 0.0000, 0.0000, 1.1000) 74 O 0.436538 3.091740 27.183616 ( 0.0000, 0.0000, 0.0000) 75 H -0.321529 3.374694 27.739108 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:46:00 -3.73 +inf -528.104922 3 1 +0.0002 iter: 2 21:46:55 -3.11 -2.52 -530.304323 3 1 +0.0002 iter: 3 21:47:49 -3.30 -1.90 -527.946354 3 1 +0.0002 iter: 4 21:48:44 -4.15 -3.43 -527.944956 2 1 +0.0002 iter: 5 21:49:38 -4.70 -3.60 -527.944053 2 1 +0.0003 iter: 6 21:50:33 -4.94 -3.81 -527.944180 2 1 +0.0003 iter: 7 21:51:28 -5.91 -3.60 -527.943849 2 1 +0.0003 iter: 8 21:52:22 -5.81 -3.82 -527.943342 2 1 +0.0003 iter: 9 21:53:17 -5.79 -4.00 -527.943269 2 1 +0.0003 iter: 10 21:54:12 -6.14 -4.04 -527.943333 2 1 +0.0002 Converged after 10 iterations. Dipole moment: (-61.052406, -51.372117, -0.116942) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000193) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000036) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000005) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000003) 28 O ( 0.000000, 0.000000, 0.000003) 29 O ( 0.000000, 0.000000, 0.000002) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000009) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000036) 42 O ( 0.000000, 0.000000, 0.000005) 43 O ( 0.000000, 0.000000, 0.000004) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000005) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000005) 51 Ru ( 0.000000, 0.000000, 0.000008) 52 Ru ( 0.000000, 0.000000, 0.000011) 53 Ru ( 0.000000, 0.000000, 0.000007) 54 Ru ( 0.000000, 0.000000, -0.000147) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, -0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000008) 60 Ru ( 0.000000, 0.000000, 0.000018) 61 Ru ( 0.000000, 0.000000, 0.000009) 62 Ru ( 0.000000, 0.000000, 0.000033) 63 Ru ( 0.000000, 0.000000, -0.000008) 64 Ru ( 0.000000, 0.000000, 0.000001) 65 Ru ( 0.000000, 0.000000, -0.000004) 66 Ru ( 0.000000, 0.000000, -0.000019) 67 Ru ( 0.000000, 0.000000, 0.000012) 68 O ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, -0.000002) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, 0.000078) 72 Ni ( 0.000000, 0.000000, 0.000138) 73 Ni ( 0.000000, 0.000000, 0.000013) 74 O ( 0.000000, 0.000000, -0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.723108 Potential: -551.902751 External: +0.000000 XC: -395.662063 Entropy (-ST): -0.423227 Local: +25.109986 -------------------------- Free energy: -528.154946 Extrapolated: -527.943333 Dipole-layer corrected work functions: 5.701181, 6.055972 eV Spin contamination: 0.000308 electrons Fermi level: -5.87858 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97609 0.29182 -5.97608 0.29181 0 344 -5.94760 0.26636 -5.94760 0.26636 0 345 -5.83605 0.09977 -5.83605 0.09977 0 346 -5.81758 0.07599 -5.81758 0.07599 1 343 -5.95540 0.27432 -5.95540 0.27432 1 344 -5.93008 0.24565 -5.93003 0.24558 1 345 -5.87682 0.16373 -5.87681 0.16372 1 346 -5.85456 0.12740 -5.85455 0.12738 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00221 0.03784 -0.36089 1 O -0.00410 0.02206 0.54409 2 O -0.46070 -0.00106 -0.69264 3 O 0.45569 -0.00378 -0.68957 4 O 0.00055 -0.01176 0.02610 5 O 0.00446 0.10528 0.27021 6 O 0.02458 0.00471 -0.04986 7 O -0.03022 0.00621 -0.04960 8 O 0.00480 0.06012 -0.10140 9 O -0.01593 -0.03255 -0.01644 10 O -0.00401 -0.01632 -0.00969 11 O 0.01361 -0.03019 -0.00948 12 O -0.00302 -0.08198 0.09828 13 O 0.02219 0.03809 0.01036 14 O -0.00633 -0.01758 -0.37723 15 O -0.00262 -0.03706 0.49538 16 O -0.46010 0.00234 -0.69342 17 O 0.46180 0.00364 -0.69435 18 O 0.00272 0.03857 0.04031 19 O -0.01067 -0.05133 0.46502 20 O -0.00860 -0.00643 -0.06643 21 O 0.01050 -0.01396 -0.06297 22 O -0.00919 -0.04926 0.22938 23 O 0.00166 0.03614 0.01791 24 O -0.02028 -0.02661 0.00616 25 O 0.03494 -0.00047 0.00231 26 O -0.10928 -0.06839 -0.29428 27 O 0.14191 -0.01264 0.00365 28 O -0.07414 0.08803 -0.00589 29 O -0.00598 -0.01741 -0.34524 30 O -0.00211 0.01960 0.61990 31 O -0.45321 -0.00300 -0.68445 32 O 0.45310 -0.00267 -0.68433 33 O 0.01224 -0.03472 -0.07636 34 O -0.00882 0.00205 0.51526 35 O -0.02452 0.01297 -0.01070 36 O 0.02662 0.01504 -0.00937 37 O -0.01352 0.01889 0.12210 38 O -0.00922 0.02380 0.12117 39 O 0.05667 -0.00481 -0.00268 40 O -0.00918 -0.00408 -0.00051 41 O 0.00013 0.07715 -0.13889 42 O 0.03796 -0.09827 0.00122 43 O 0.03290 -0.08344 -0.00061 44 O 0.00160 0.02938 1.39783 45 O -0.00502 -0.01167 1.42975 46 O 0.00130 -0.01837 1.35149 47 Ru -0.00085 0.01628 1.68871 48 Ru 0.00768 -0.05282 -2.39210 49 Ru 0.01033 0.00374 0.19038 50 Ru 0.01034 0.09885 -0.34374 51 Ru -0.01240 0.03429 0.02937 52 Ru -0.00248 0.01357 -0.01885 53 Ru -0.02461 0.07286 0.03949 54 Ru -0.04348 0.10305 -0.03458 55 Ru -0.00026 -0.00394 1.72680 56 Ru 0.00106 0.10977 -2.36718 57 Ru 0.00277 0.07936 0.20610 58 Ru 0.02193 0.00659 -0.28902 59 Ru 0.01072 0.00499 -0.07999 60 Ru -0.00895 -0.07010 -0.03846 61 Ru 0.00275 -0.09147 0.04068 62 Ru 0.00229 -0.01112 1.68213 63 Ru -0.00106 -0.05816 -2.33849 64 Ru 0.00844 -0.08259 0.25958 65 Ru 0.00584 -0.12311 -0.36452 66 Ru -0.00944 -0.00552 -0.02229 67 Ru -0.01006 0.05642 -0.01463 68 O -0.01042 0.00831 -0.03023 69 O -0.00719 -0.00496 -0.02300 70 O 0.12206 -0.02065 0.01892 71 Ni -0.01527 -0.10301 0.07239 72 Ni -0.02731 0.03632 0.00520 73 Ni -0.02138 0.05643 -0.01927 74 O 0.18827 -0.08145 0.17279 75 H -0.01031 0.03329 0.01535 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200361 0.006436 20.168446 ( 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 0.035185 -0.023731 23.333455 ( 0.0000, 0.0000, 0.0000) 9 O 3.194416 -0.002568 22.657361 ( 0.0000, 0.0000, 0.0000) 10 O 1.247253 1.563932 21.419902 ( 0.0000, 0.0000, 0.0000) 11 O 5.151864 1.564281 21.428296 ( 0.0000, 0.0000, 0.0000) 12 O 0.003415 0.022806 25.767172 ( 0.0000, 0.0000, 0.0000) 13 O 4.451509 1.506248 24.622017 ( 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 3.200595 3.118494 20.162234 ( 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 0.021102 3.081137 23.426524 ( 0.0000, 0.0000, 0.0000) 23 O 3.197160 3.087781 22.791903 ( 0.0000, 0.0000, 0.0000) 24 O 1.243919 4.645357 21.424353 ( 0.0000, 0.0000, 0.0000) 25 O 5.160530 4.647787 21.437586 ( 0.0000, 0.0000, 0.0000) 26 O -0.158830 3.138320 25.878467 ( 0.0000, 0.0000, 0.0000) 27 O 4.414397 4.791257 24.637602 ( 0.0000, 0.0000, 0.0000) 28 O 2.016617 4.778237 24.728698 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201659 6.212234 20.167000 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048262 6.240994 23.327398 ( 0.0000, 0.0000, 0.0000) 38 O 3.194903 6.223103 22.550497 ( 0.0000, 0.0000, 0.0000) 39 O 1.245326 7.777571 21.387734 ( 0.0000, 0.0000, 0.0000) 40 O 5.157808 7.773742 21.404209 ( 0.0000, 0.0000, 0.0000) 41 O 0.004569 6.281766 25.743706 ( 0.0000, 0.0000, 0.0000) 42 O 4.415679 7.812004 24.632629 ( 0.0000, 0.0000, 0.0000) 43 O 2.013196 7.805408 24.663177 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000852 0.002314 21.415382 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199906 1.564376 21.468891 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219223 -0.011638 24.977627 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026945 1.470515 24.611765 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003538 3.111735 21.452633 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200943 4.626996 21.442857 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226633 3.271314 24.824378 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002234 6.206322 21.443586 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196964 7.805115 21.430626 ( 0.0000, 0.0000, 0.0000) 68 O 3.326802 3.023260 26.498044 ( 0.0000, 0.0000, 0.0000) 69 O 3.233259 0.036789 26.657855 ( 0.0000, 0.0000, 0.0000) 70 O 1.983433 1.548480 24.683731 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018401 7.765847 24.588677 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025879 4.762896 24.604575 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211871 6.304471 24.499596 ( 0.0000, 0.0000, 1.1000) 74 O 0.436514 3.087811 27.178843 ( 0.0000, 0.0000, 0.0000) 75 H -0.331655 3.374965 27.743885 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 21:56:41 -2.32 +inf -528.261823 4 1 +0.0002 iter: 2 21:57:36 -2.65 -2.37 -531.699172 3 1 -0.0000 iter: 3 21:58:31 -3.24 -1.86 -528.355465 4 1 +0.0002 iter: 4 21:59:25 -3.17 -2.33 -527.966905 2 1 +0.0002 iter: 5 22:00:20 -4.26 -2.86 -527.946964 3 1 +0.0002 iter: 6 22:01:14 -4.53 -3.16 -527.942447 3 1 +0.0003 iter: 7 22:02:09 -4.51 -3.19 -527.937118 3 1 +0.0004 iter: 8 22:03:04 -4.97 -3.34 -527.937106 2 1 +0.0004 iter: 9 22:03:58 -4.98 -3.35 -527.937896 3 1 +0.0005 iter: 10 22:04:53 -5.11 -3.25 -527.935985 2 1 +0.0004 iter: 11 22:05:48 -5.34 -3.42 -527.935716 2 1 +0.0004 iter: 12 22:06:42 -5.32 -3.46 -527.936245 2 1 +0.0001 iter: 13 22:07:37 -5.79 -3.45 -527.935117 2 1 +0.0002 iter: 14 22:08:32 -5.57 -3.60 -527.934944 2 1 +0.0001 iter: 15 22:09:26 -5.26 -3.70 -527.934766 2 1 +0.0001 iter: 16 22:10:21 -5.26 -3.77 -527.934877 2 1 +0.0002 iter: 17 22:11:16 -5.88 -3.72 -527.936126 2 1 +0.0003 iter: 18 22:12:10 -5.58 -3.44 -527.934492 2 1 +0.0002 iter: 19 22:13:05 -5.72 -3.95 -527.934474 2 1 +0.0002 iter: 20 22:14:00 -5.80 -3.99 -527.934542 2 1 +0.0002 iter: 21 22:14:54 -6.21 -3.99 -527.934646 2 1 +0.0003 iter: 22 22:15:49 -6.37 -3.79 -527.934462 2 1 +0.0002 iter: 23 22:16:44 -6.60 -4.15 -527.934472 2 1 +0.0001 Converged after 23 iterations. Dipole moment: (-60.277826, -51.701188, -0.124313) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000086) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000003) 9 O ( 0.000000, 0.000000, 0.000003) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000001) 12 O ( 0.000000, 0.000000, -0.000035) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000007) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000002) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000008) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000006) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, 0.000007) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, -0.000005) 51 Ru ( 0.000000, 0.000000, 0.000010) 52 Ru ( 0.000000, 0.000000, 0.000018) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000129) 55 Ru ( 0.000000, 0.000000, 0.000007) 56 Ru ( 0.000000, 0.000000, 0.000007) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000004) 59 Ru ( 0.000000, 0.000000, 0.000014) 60 Ru ( 0.000000, 0.000000, 0.000019) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000028) 63 Ru ( 0.000000, 0.000000, 0.000013) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, -0.000013) 67 Ru ( 0.000000, 0.000000, 0.000010) 68 O ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, 0.000054) 72 Ni ( 0.000000, 0.000000, 0.000088) 73 Ni ( 0.000000, 0.000000, -0.000032) 74 O ( 0.000000, 0.000000, -0.000002) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +392.108209 Potential: -549.790906 External: +0.000000 XC: -395.157242 Entropy (-ST): -0.422277 Local: +25.116605 -------------------------- Free energy: -528.145611 Extrapolated: -527.934472 Dipole-layer corrected work functions: 5.700880, 6.078037 eV Spin contamination: 0.000295 electrons Fermi level: -5.88946 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98921 0.29343 -5.98921 0.29342 0 344 -5.95872 0.26661 -5.95871 0.26660 0 345 -5.84704 0.09993 -5.84704 0.09993 0 346 -5.82741 0.07475 -5.82741 0.07475 1 343 -5.96641 0.27445 -5.96641 0.27444 1 344 -5.93919 0.24334 -5.93918 0.24332 1 345 -5.88787 0.16402 -5.88786 0.16401 1 346 -5.86468 0.12620 -5.86468 0.12619 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00209 0.03830 -0.36481 1 O -0.00410 0.02033 0.54251 2 O -0.45866 -0.00094 -0.69379 3 O 0.45343 -0.00341 -0.69042 4 O 0.00407 0.05289 -0.05712 5 O 0.00088 0.10796 0.31139 6 O 0.02515 0.00519 -0.04462 7 O -0.03176 0.00719 -0.04525 8 O 0.00370 0.03000 0.04935 9 O -0.00454 0.03971 0.01783 10 O -0.02030 0.04614 0.00696 11 O -0.00674 0.04216 0.01170 12 O 0.03081 0.13854 -0.22581 13 O -0.05899 0.01055 -0.01970 14 O -0.00624 -0.01704 -0.37804 15 O -0.00259 -0.03526 0.49202 16 O -0.45847 0.00209 -0.69468 17 O 0.46036 0.00354 -0.69556 18 O 0.00386 -0.03076 -0.06825 19 O -0.00835 -0.04533 0.42076 20 O -0.00808 -0.00879 -0.06576 21 O 0.00971 -0.01639 -0.06234 22 O -0.00089 0.07076 -0.10486 23 O -0.00380 -0.02644 -0.03132 24 O 0.01669 0.00417 0.00847 25 O -0.02141 0.00313 0.00629 26 O 0.00622 0.08205 0.17095 27 O -0.07144 -0.07766 -0.00920 28 O 0.09086 -0.08748 0.00537 29 O -0.00625 -0.01568 -0.34724 30 O -0.00247 0.02011 0.61347 31 O -0.45154 -0.00301 -0.68555 32 O 0.45147 -0.00257 -0.68541 33 O -0.00214 -0.00001 -0.02662 34 O -0.00853 0.00057 0.50438 35 O -0.02444 0.01328 -0.01158 36 O 0.02680 0.01448 -0.01108 37 O 0.00667 -0.00838 -0.03363 38 O 0.00927 -0.00799 -0.08575 39 O -0.03254 0.01866 -0.00924 40 O 0.00163 0.02484 -0.00036 41 O -0.00234 -0.03974 0.04141 42 O -0.03100 0.04007 0.00863 43 O 0.03162 0.10759 0.02686 44 O 0.00144 0.03019 1.38987 45 O -0.00544 -0.01229 1.42195 46 O 0.00134 -0.01782 1.34611 47 Ru -0.00070 0.01593 1.69109 48 Ru 0.00787 -0.05336 -2.39375 49 Ru 0.01073 0.01175 0.17392 50 Ru 0.01204 0.08028 -0.34313 51 Ru 0.03726 -0.08096 -0.06861 52 Ru 0.00475 0.01111 -0.00559 53 Ru -0.00495 -0.15492 0.10995 54 Ru 0.06344 -0.36188 0.27682 55 Ru -0.00035 -0.00277 1.72731 56 Ru 0.00116 0.10933 -2.36673 57 Ru 0.00246 0.07016 0.18433 58 Ru 0.02240 0.01199 -0.29789 59 Ru -0.00100 -0.08412 0.02845 60 Ru 0.00810 0.21460 0.13781 61 Ru -0.02083 0.28069 0.20458 62 Ru 0.00237 -0.01186 1.68569 63 Ru -0.00100 -0.05781 -2.33774 64 Ru 0.00864 -0.08465 0.23954 65 Ru 0.00665 -0.11436 -0.36048 66 Ru 0.01836 0.02981 0.04813 67 Ru 0.00610 -0.25344 0.09244 68 O -0.01430 0.00422 -0.15435 69 O -0.01536 -0.00491 -0.12363 70 O -0.01223 -0.01181 -0.01702 71 Ni 0.00355 0.13180 -0.02752 72 Ni -0.01794 0.00496 0.00895 73 Ni 0.00517 -0.11241 -0.02771 74 O -0.59171 0.20408 0.29562 75 H 0.44549 -0.13238 -0.35321 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200536 0.006236 20.167632 ( 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 0.035740 -0.023253 23.334117 ( 0.0000, 0.0000, 0.0000) 9 O 3.194626 -0.001747 22.658254 ( 0.0000, 0.0000, 0.0000) 10 O 1.247138 1.565035 21.420106 ( 0.0000, 0.0000, 0.0000) 11 O 5.151849 1.565084 21.428820 ( 0.0000, 0.0000, 0.0000) 12 O 0.004373 0.024003 25.763663 ( 0.0000, 0.0000, 0.0000) 13 O 4.450329 1.506258 24.622350 ( 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 3.200729 3.118530 20.161576 ( 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 0.021644 3.081898 23.422397 ( 0.0000, 0.0000, 0.0000) 23 O 3.196825 3.087081 22.791284 ( 0.0000, 0.0000, 0.0000) 24 O 1.244740 4.645547 21.424802 ( 0.0000, 0.0000, 0.0000) 25 O 5.159887 4.647774 21.438325 ( 0.0000, 0.0000, 0.0000) 26 O -0.154860 3.141562 25.882420 ( 0.0000, 0.0000, 0.0000) 27 O 4.412204 4.790716 24.636681 ( 0.0000, 0.0000, 0.0000) 28 O 2.018673 4.777056 24.729409 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201511 6.212972 20.167830 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049046 6.240256 23.325876 ( 0.0000, 0.0000, 0.0000) 38 O 3.195479 6.222613 22.550150 ( 0.0000, 0.0000, 0.0000) 39 O 1.244498 7.777537 21.387520 ( 0.0000, 0.0000, 0.0000) 40 O 5.158177 7.774140 21.404703 ( 0.0000, 0.0000, 0.0000) 41 O 0.004197 6.281275 25.745133 ( 0.0000, 0.0000, 0.0000) 42 O 4.415170 7.812686 24.632315 ( 0.0000, 0.0000, 0.0000) 43 O 2.013713 7.807752 24.663524 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002103 0.000945 21.412495 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200174 1.563997 21.469066 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219820 -0.015016 24.978475 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028929 1.465001 24.617552 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003303 3.110621 21.454278 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201341 4.631391 21.446600 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225814 3.278085 24.827760 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002894 6.206397 21.444102 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197345 7.800809 21.433792 ( 0.0000, 0.0000, 0.0000) 68 O 3.325867 3.022805 26.497218 ( 0.0000, 0.0000, 0.0000) 69 O 3.232777 0.036449 26.656782 ( 0.0000, 0.0000, 0.0000) 70 O 1.982128 1.548357 24.683931 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.019074 7.769223 24.585681 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.026777 4.762313 24.604915 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211930 6.301687 24.500077 ( 0.0000, 0.0000, 1.1000) 74 O 0.435427 3.091468 27.181054 ( 0.0000, 0.0000, 0.0000) 75 H -0.324091 3.376457 27.739412 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:19:13 -2.62 +inf -529.167424 4 1 +0.0001 iter: 2 22:20:08 -2.21 -2.07 -546.464587 4 1 +0.0002 iter: 3 22:21:03 -2.33 -1.47 -528.377134 4 1 +0.0001 iter: 4 22:21:57 -3.52 -2.33 -528.003657 3 1 +0.0001 iter: 5 22:22:52 -4.14 -2.79 -527.984295 3 1 +0.0001 iter: 6 22:23:47 -4.10 -2.94 -527.953543 3 1 +0.0002 iter: 7 22:24:42 -4.19 -3.25 -527.952013 3 1 +0.0003 iter: 8 22:25:36 -4.66 -3.20 -527.952646 3 1 +0.0003 iter: 9 22:26:31 -4.99 -3.15 -527.946562 2 1 +0.0004 iter: 10 22:27:26 -5.18 -3.46 -527.946145 2 1 +0.0005 iter: 11 22:28:21 -5.42 -3.51 -527.945756 2 1 +0.0001 iter: 12 22:29:15 -5.65 -3.58 -527.947232 2 1 +0.0000 iter: 13 22:30:10 -5.65 -3.40 -527.945432 2 1 +0.0000 iter: 14 22:31:05 -5.56 -3.68 -527.945291 2 1 +0.0001 iter: 15 22:32:00 -5.64 -3.74 -527.945118 2 1 +0.0000 iter: 16 22:32:54 -5.76 -3.79 -527.945706 2 1 +0.0000 iter: 17 22:33:49 -5.95 -3.62 -527.944938 2 1 +0.0000 iter: 18 22:34:44 -6.01 -3.87 -527.944847 2 1 +0.0000 iter: 19 22:35:39 -5.61 -3.94 -527.944699 2 1 +0.0000 iter: 20 22:36:33 -5.81 -4.03 -527.944791 2 1 +0.0000 iter: 21 22:37:28 -6.19 -3.98 -527.944630 2 1 +0.0000 iter: 22 22:38:23 -6.27 -3.99 -527.944587 2 1 +0.0000 iter: 23 22:39:18 -6.50 -4.09 -527.944569 2 1 +0.0000 Converged after 23 iterations. Dipole moment: (-60.733008, -51.600269, -0.118580) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000037) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000002) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000026) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000005) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000006) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000010) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000007) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000004) 51 Ru ( 0.000000, 0.000000, 0.000008) 52 Ru ( 0.000000, 0.000000, 0.000018) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000101) 55 Ru ( 0.000000, 0.000000, 0.000008) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000002) 59 Ru ( 0.000000, 0.000000, 0.000008) 60 Ru ( 0.000000, 0.000000, 0.000021) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000017) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000009) 68 O ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, 0.000047) 72 Ni ( 0.000000, 0.000000, 0.000052) 73 Ni ( 0.000000, 0.000000, -0.000041) 74 O ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +393.826657 Potential: -551.180253 External: +0.000000 XC: -395.518536 Entropy (-ST): -0.423191 Local: +25.139159 -------------------------- Free energy: -528.156165 Extrapolated: -527.944569 Dipole-layer corrected work functions: 5.698316, 6.058076 eV Spin contamination: 0.000244 electrons Fermi level: -5.87820 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97582 0.29190 -5.97581 0.29190 0 344 -5.94858 0.26780 -5.94858 0.26780 0 345 -5.83559 0.09966 -5.83559 0.09966 0 346 -5.81717 0.07594 -5.81717 0.07595 1 343 -5.95622 0.27547 -5.95622 0.27547 1 344 -5.92751 0.24278 -5.92750 0.24278 1 345 -5.87700 0.16467 -5.87699 0.16466 1 346 -5.85380 0.12679 -5.85380 0.12679 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00177 0.03732 -0.35925 1 O -0.00410 0.02170 0.53992 2 O -0.45984 -0.00090 -0.69066 3 O 0.45477 -0.00355 -0.68747 4 O -0.00073 -0.00030 0.01777 5 O 0.00376 0.10872 0.28071 6 O 0.02668 0.00481 -0.05321 7 O -0.03278 0.00604 -0.05277 8 O 0.00067 0.02948 -0.06146 9 O -0.01156 -0.01503 -0.01516 10 O -0.00936 -0.00517 -0.00465 11 O 0.00943 -0.01271 -0.00324 12 O 0.00188 -0.01308 0.02932 13 O -0.01260 0.04351 0.00777 14 O -0.00708 -0.01699 -0.37669 15 O -0.00264 -0.03699 0.49017 16 O -0.45927 0.00216 -0.69159 17 O 0.46103 0.00353 -0.69241 18 O 0.00048 0.02145 0.01045 19 O -0.00921 -0.04864 0.44370 20 O -0.00873 -0.00664 -0.06582 21 O 0.01050 -0.01436 -0.06245 22 O -0.00853 -0.01985 0.10425 23 O -0.00062 0.01041 0.00209 24 O -0.00850 -0.01546 -0.00193 25 O 0.01530 -0.00310 -0.00571 26 O -0.01886 -0.04274 -0.09461 27 O 0.07943 0.00202 0.00174 28 O -0.05653 0.04460 0.00325 29 O -0.00592 -0.01703 -0.34420 30 O -0.00214 0.02011 0.61519 31 O -0.45256 -0.00306 -0.68242 32 O 0.45246 -0.00268 -0.68232 33 O 0.00290 -0.01741 -0.04739 34 O -0.00904 0.00073 0.51215 35 O -0.02437 0.01291 -0.01176 36 O 0.02640 0.01524 -0.01056 37 O -0.00230 0.00571 0.05902 38 O -0.00497 0.01400 0.06188 39 O 0.02044 0.00499 0.00201 40 O -0.00397 0.00533 0.00146 41 O -0.00164 0.05122 -0.08499 42 O 0.00822 -0.06929 0.00428 43 O 0.02125 -0.05453 0.00375 44 O 0.00159 0.02888 1.41142 45 O -0.00533 -0.01173 1.44599 46 O 0.00133 -0.01756 1.36529 47 Ru -0.00071 0.01639 1.69578 48 Ru 0.00770 -0.05162 -2.37870 49 Ru 0.00965 0.00236 0.17953 50 Ru 0.01094 0.08843 -0.34621 51 Ru 0.00046 0.01539 0.03035 52 Ru -0.00308 -0.00371 -0.00594 53 Ru -0.00501 0.01795 0.03040 54 Ru -0.03468 0.05672 0.02517 55 Ru -0.00027 -0.00363 1.73353 56 Ru 0.00104 0.10829 -2.35332 57 Ru 0.00243 0.08091 0.19386 58 Ru 0.02193 0.00945 -0.29149 59 Ru 0.00524 -0.00718 -0.05576 60 Ru -0.00502 -0.01307 -0.00781 61 Ru 0.00628 -0.02148 0.03642 62 Ru 0.00231 -0.01145 1.68962 63 Ru -0.00111 -0.05812 -2.32563 64 Ru 0.00832 -0.08426 0.25558 65 Ru 0.00613 -0.11753 -0.36614 66 Ru -0.00465 -0.00125 0.00045 67 Ru -0.00937 0.01115 0.01493 68 O -0.01045 -0.00900 -0.03058 69 O -0.00724 -0.00189 -0.02312 70 O 0.06559 0.01575 0.01002 71 Ni -0.01021 -0.05036 0.03410 72 Ni -0.02532 0.01993 -0.00392 73 Ni -0.01208 0.01666 -0.01934 74 O -0.00950 -0.02289 0.07476 75 H 0.09957 0.00245 -0.08910 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200547 0.006230 20.167646 ( 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 0.035679 -0.023105 23.333710 ( 0.0000, 0.0000, 0.0000) 9 O 3.194701 -0.001859 22.657705 ( 0.0000, 0.0000, 0.0000) 10 O 1.247099 1.564980 21.420070 ( 0.0000, 0.0000, 0.0000) 11 O 5.151926 1.565028 21.428738 ( 0.0000, 0.0000, 0.0000) 12 O 0.004038 0.024573 25.764501 ( 0.0000, 0.0000, 0.0000) 13 O 4.450018 1.506801 24.622296 ( 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 3.200731 3.118656 20.161499 ( 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 0.021581 3.081793 23.423183 ( 0.0000, 0.0000, 0.0000) 23 O 3.196824 3.087336 22.791403 ( 0.0000, 0.0000, 0.0000) 24 O 1.244609 4.645441 21.424646 ( 0.0000, 0.0000, 0.0000) 25 O 5.160099 4.647787 21.438111 ( 0.0000, 0.0000, 0.0000) 26 O -0.155736 3.141449 25.880097 ( 0.0000, 0.0000, 0.0000) 27 O 4.412901 4.790975 24.637014 ( 0.0000, 0.0000, 0.0000) 28 O 2.018164 4.777736 24.729618 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201526 6.212800 20.167034 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048969 6.240278 23.326408 ( 0.0000, 0.0000, 0.0000) 38 O 3.195344 6.222801 22.550165 ( 0.0000, 0.0000, 0.0000) 39 O 1.244703 7.777738 21.387725 ( 0.0000, 0.0000, 0.0000) 40 O 5.158137 7.774224 21.404839 ( 0.0000, 0.0000, 0.0000) 41 O 0.004100 6.281917 25.744625 ( 0.0000, 0.0000, 0.0000) 42 O 4.415319 7.812057 24.632279 ( 0.0000, 0.0000, 0.0000) 43 O 2.013897 7.807161 24.663608 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002060 0.001097 21.413210 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200183 1.563964 21.468991 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219803 -0.014843 24.978776 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028417 1.465852 24.617452 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003407 3.110648 21.453622 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201268 4.631341 21.446256 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225749 3.277895 24.827690 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002836 6.206459 21.444306 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197261 7.800930 21.433701 ( 0.0000, 0.0000, 0.0000) 68 O 3.325614 3.022618 26.497080 ( 0.0000, 0.0000, 0.0000) 69 O 3.232877 0.036544 26.656718 ( 0.0000, 0.0000, 0.0000) 70 O 1.982866 1.548387 24.684172 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018907 7.768769 24.586496 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.026522 4.762613 24.604780 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211831 6.302087 24.499473 ( 0.0000, 0.0000, 1.1000) 74 O 0.435335 3.091713 27.180608 ( 0.0000, 0.0000, 0.0000) 75 H -0.323316 3.377686 27.738268 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:41:47 -3.23 +inf -530.251054 3 1 +0.0001 iter: 2 22:42:42 -1.89 -1.90 -562.429338 4 1 +0.0001 iter: 3 22:43:37 -2.32 -1.37 -529.035001 4 1 +0.0000 iter: 4 22:44:31 -2.80 -2.13 -528.046434 4 1 +0.0000 iter: 5 22:45:26 -2.93 -2.67 -528.032347 3 1 -0.0000 iter: 6 22:46:21 -4.17 -2.69 -527.954919 3 1 -0.0000 iter: 7 22:47:16 -4.60 -3.26 -527.949905 2 1 -0.0000 iter: 8 22:48:10 -4.76 -3.45 -527.947515 3 1 -0.0001 iter: 9 22:49:05 -5.49 -3.59 -527.946582 2 1 -0.0000 iter: 10 22:50:00 -5.63 -3.67 -527.945926 2 1 +0.0000 iter: 11 22:50:54 -5.81 -3.80 -527.945613 2 1 +0.0000 iter: 12 22:51:49 -6.10 -3.87 -527.945534 2 1 +0.0000 iter: 13 22:52:43 -6.33 -3.93 -527.945476 2 1 +0.0000 iter: 14 22:53:38 -6.51 -3.89 -527.945396 2 1 -0.0000 iter: 15 22:54:33 -6.60 -4.04 -527.945317 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-60.629724, -51.665808, -0.120055) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000032) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000017) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000001) 17 O ( 0.000000, 0.000000, 0.000001) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000003) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000004) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000008) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000005) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000015) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000070) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000018) 61 Ru ( 0.000000, 0.000000, -0.000000) 62 Ru ( 0.000000, 0.000000, 0.000010) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000002) 66 Ru ( 0.000000, 0.000000, -0.000006) 67 Ru ( 0.000000, 0.000000, 0.000008) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, 0.000033) 72 Ni ( 0.000000, 0.000000, 0.000046) 73 Ni ( 0.000000, 0.000000, -0.000046) 74 O ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.507787 Potential: -551.829783 External: +0.000000 XC: -395.538984 Entropy (-ST): -0.422148 Local: +25.126737 -------------------------- Free energy: -528.156391 Extrapolated: -527.945317 Dipole-layer corrected work functions: 5.703024, 6.067260 eV Spin contamination: 0.000191 electrons Fermi level: -5.88514 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98278 0.29192 -5.98278 0.29191 0 344 -5.95528 0.26755 -5.95528 0.26754 0 345 -5.84236 0.09942 -5.84236 0.09942 0 346 -5.82350 0.07523 -5.82350 0.07523 1 343 -5.96301 0.27532 -5.96300 0.27532 1 344 -5.93508 0.24361 -5.93508 0.24361 1 345 -5.88437 0.16538 -5.88437 0.16537 1 346 -5.86061 0.12658 -5.86061 0.12658 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00256 0.03718 -0.37782 1 O -0.00418 0.02147 0.53824 2 O -0.46308 -0.00086 -0.69331 3 O 0.45804 -0.00353 -0.69010 4 O 0.00220 0.01744 -0.01023 5 O 0.00195 0.10550 0.28512 6 O 0.02486 0.00432 -0.04971 7 O -0.03068 0.00606 -0.05007 8 O 0.00359 0.03638 -0.03165 9 O -0.00649 0.00075 -0.01476 10 O -0.00944 0.01051 -0.00467 11 O 0.00247 0.00471 -0.00297 12 O 0.01115 0.03232 -0.04601 13 O -0.01022 0.01789 -0.01666 14 O -0.00632 -0.01613 -0.39432 15 O -0.00265 -0.03660 0.48980 16 O -0.46269 0.00192 -0.69413 17 O 0.46445 0.00330 -0.69493 18 O 0.00139 0.00792 -0.01160 19 O -0.00917 -0.05018 0.44320 20 O -0.00857 -0.00738 -0.06827 21 O 0.01037 -0.01496 -0.06487 22 O -0.00303 -0.00079 0.04439 23 O -0.00175 0.00679 -0.00770 24 O 0.00039 -0.00937 0.00125 25 O 0.00567 0.00266 -0.00155 26 O -0.01851 0.03369 -0.03030 27 O 0.02982 -0.01754 -0.01694 28 O -0.00977 0.00770 -0.02040 29 O -0.00582 -0.01727 -0.36280 30 O -0.00221 0.01987 0.61208 31 O -0.45541 -0.00281 -0.68490 32 O 0.45535 -0.00245 -0.68473 33 O 0.00096 -0.01911 -0.04372 34 O -0.00885 0.00263 0.51326 35 O -0.02422 0.01372 -0.01318 36 O 0.02641 0.01550 -0.01206 37 O 0.00018 -0.01198 0.06299 38 O 0.00062 0.00885 0.05388 39 O 0.00567 0.00753 -0.00462 40 O 0.00143 0.00711 -0.00243 41 O -0.00282 0.02889 -0.06598 42 O 0.00983 -0.03035 -0.00075 43 O 0.02334 -0.00034 0.00381 44 O 0.00132 0.02983 1.41502 45 O -0.00503 -0.01228 1.44569 46 O 0.00124 -0.01784 1.37059 47 Ru -0.00077 0.01586 1.65706 48 Ru 0.00771 -0.05250 -2.39203 49 Ru 0.01053 0.00731 0.18942 50 Ru 0.01061 0.08624 -0.34376 51 Ru 0.00447 -0.01199 -0.01734 52 Ru 0.00137 0.01057 -0.00885 53 Ru -0.01003 -0.00883 0.01112 54 Ru 0.00575 -0.06127 0.05498 55 Ru -0.00023 -0.00321 1.69534 56 Ru 0.00109 0.10908 -2.36574 57 Ru 0.00276 0.07653 0.20148 58 Ru 0.02204 0.01162 -0.29339 59 Ru 0.00107 -0.01862 -0.01490 60 Ru 0.00146 0.01302 0.01967 61 Ru 0.00103 0.05419 0.04883 62 Ru 0.00232 -0.01141 1.65123 63 Ru -0.00113 -0.05813 -2.33738 64 Ru 0.00826 -0.08467 0.25432 65 Ru 0.00588 -0.11724 -0.36186 66 Ru 0.00091 0.00973 0.00461 67 Ru 0.00083 -0.03035 0.00273 68 O -0.00857 -0.00341 -0.04256 69 O -0.00689 -0.00519 -0.02900 70 O 0.03972 -0.00945 -0.00727 71 Ni -0.00590 -0.00383 0.01008 72 Ni -0.02216 0.01541 0.00076 73 Ni -0.00341 -0.01479 -0.00181 74 O -0.10783 0.07989 0.13382 75 H 0.07563 0.02199 -0.08342 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200650 0.006320 20.167272 ( 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 0.035613 -0.022430 23.332578 ( 0.0000, 0.0000, 0.0000) 9 O 3.195042 -0.001904 22.656308 ( 0.0000, 0.0000, 0.0000) 10 O 1.247003 1.565144 21.419981 ( 0.0000, 0.0000, 0.0000) 11 O 5.152049 1.565139 21.428578 ( 0.0000, 0.0000, 0.0000) 12 O 0.003424 0.026822 25.765448 ( 0.0000, 0.0000, 0.0000) 13 O 4.448960 1.508164 24.621580 ( 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 3.200738 3.119020 20.160985 ( 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 0.021610 3.081691 23.424070 ( 0.0000, 0.0000, 0.0000) 23 O 3.196695 3.087949 22.791375 ( 0.0000, 0.0000, 0.0000) 24 O 1.244535 4.645207 21.424295 ( 0.0000, 0.0000, 0.0000) 25 O 5.160485 4.647906 21.437635 ( 0.0000, 0.0000, 0.0000) 26 O -0.156825 3.142745 25.874390 ( 0.0000, 0.0000, 0.0000) 27 O 4.414061 4.791641 24.637080 ( 0.0000, 0.0000, 0.0000) 28 O 2.017350 4.779251 24.729607 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201483 6.212400 20.164729 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048962 6.239857 23.328400 ( 0.0000, 0.0000, 0.0000) 38 O 3.195197 6.223236 22.550798 ( 0.0000, 0.0000, 0.0000) 39 O 1.245016 7.778334 21.388145 ( 0.0000, 0.0000, 0.0000) 40 O 5.158183 7.774536 21.405160 ( 0.0000, 0.0000, 0.0000) 41 O 0.003742 6.283656 25.743164 ( 0.0000, 0.0000, 0.0000) 42 O 4.415825 7.810661 24.631957 ( 0.0000, 0.0000, 0.0000) 43 O 2.014610 7.806369 24.663797 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002181 0.001033 21.413812 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200326 1.563991 21.468711 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219735 -0.015086 24.979441 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027821 1.466039 24.618365 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003644 3.110535 21.452303 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201219 4.632053 21.446188 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225063 3.279562 24.828426 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002849 6.206807 21.444912 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197234 7.800345 21.433880 ( 0.0000, 0.0000, 0.0000) 68 O 3.324587 3.021950 26.496485 ( 0.0000, 0.0000, 0.0000) 69 O 3.233079 0.036627 26.656442 ( 0.0000, 0.0000, 0.0000) 70 O 1.984535 1.548282 24.684523 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018654 7.768356 24.588054 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.026014 4.763526 24.604537 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211537 6.302524 24.498017 ( 0.0000, 0.0000, 1.1000) 74 O 0.434525 3.094201 27.179963 ( 0.0000, 0.0000, 0.0000) 75 H -0.320205 3.382339 27.734141 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 22:57:03 -3.26 +inf -528.921577 3 1 +0.0000 iter: 2 22:57:57 -2.33 -2.11 -540.792516 3 1 -0.0000 iter: 3 22:58:52 -2.66 -1.59 -528.375921 4 1 +0.0000 iter: 4 22:59:47 -2.98 -2.32 -527.960561 3 1 -0.0000 iter: 5 23:00:42 -3.44 -3.06 -527.955375 3 1 -0.0000 iter: 6 23:01:36 -4.55 -3.18 -527.951899 3 1 -0.0000 iter: 7 23:02:31 -4.60 -3.28 -527.945995 3 1 -0.0001 iter: 8 23:03:26 -5.13 -3.70 -527.945127 2 1 -0.0000 iter: 9 23:04:21 -5.47 -3.82 -527.944975 2 1 -0.0000 iter: 10 23:05:16 -5.98 -3.88 -527.944930 2 1 -0.0000 iter: 11 23:06:10 -6.34 -3.78 -527.944834 2 1 -0.0001 iter: 12 23:07:05 -6.38 -3.98 -527.944806 2 1 -0.0001 iter: 13 23:08:00 -6.06 -4.02 -527.944804 2 1 -0.0000 Converged after 13 iterations. Dipole moment: (-60.503569, -51.876906, -0.120241) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000015) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000014) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, 0.000002) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000003) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, 0.000006) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000003) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000015) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000056) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, 0.000018) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000007) 63 Ru ( 0.000000, 0.000000, -0.000003) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000007) 67 Ru ( 0.000000, 0.000000, 0.000009) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, 0.000022) 72 Ni ( 0.000000, 0.000000, 0.000038) 73 Ni ( 0.000000, 0.000000, -0.000058) 74 O ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.170853 Potential: -551.474052 External: +0.000000 XC: -395.564249 Entropy (-ST): -0.422339 Local: +25.133813 -------------------------- Free energy: -528.155974 Extrapolated: -527.944804 Dipole-layer corrected work functions: 5.701156, 6.065956 eV Spin contamination: 0.000176 electrons Fermi level: -5.88356 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98175 0.29232 -5.98174 0.29231 0 344 -5.95277 0.26656 -5.95277 0.26656 0 345 -5.84090 0.09959 -5.84090 0.09959 0 346 -5.82205 0.07539 -5.82206 0.07540 1 343 -5.96053 0.27446 -5.96053 0.27446 1 344 -5.93461 0.24506 -5.93462 0.24507 1 345 -5.88167 0.16352 -5.88167 0.16352 1 346 -5.85925 0.12693 -5.85925 0.12693 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00216 0.03887 -0.35956 1 O -0.00411 0.02176 0.53709 2 O -0.46128 -0.00093 -0.69559 3 O 0.45616 -0.00355 -0.69229 4 O 0.00184 0.01910 -0.01394 5 O 0.00280 0.10476 0.28875 6 O 0.02632 0.00471 -0.05339 7 O -0.03240 0.00622 -0.05316 8 O 0.00314 0.04326 -0.01959 9 O -0.00193 -0.00653 -0.01993 10 O -0.00805 0.01503 -0.00709 11 O 0.00025 0.01030 -0.00494 12 O 0.00589 0.05612 -0.03329 13 O -0.00835 0.00818 -0.01092 14 O -0.00659 -0.01465 -0.37675 15 O -0.00260 -0.03685 0.48732 16 O -0.46101 0.00205 -0.69653 17 O 0.46268 0.00344 -0.69735 18 O 0.00078 0.00500 -0.01102 19 O -0.00853 -0.05033 0.44467 20 O -0.00702 -0.00851 -0.07239 21 O 0.00889 -0.01630 -0.06907 22 O -0.00107 0.00039 0.02749 23 O -0.00415 0.01932 -0.00889 24 O 0.00747 -0.00563 0.00061 25 O -0.00046 0.00803 -0.00347 26 O -0.04717 0.03593 -0.02139 27 O 0.00947 -0.01554 -0.00854 28 O 0.00502 0.00055 -0.00755 29 O -0.00566 -0.02066 -0.34383 30 O -0.00230 0.01959 0.60850 31 O -0.45371 -0.00289 -0.68729 32 O 0.45368 -0.00254 -0.68718 33 O -0.00522 -0.01156 -0.02851 34 O -0.00726 0.00469 0.51203 35 O -0.02375 0.01461 -0.01543 36 O 0.02595 0.01664 -0.01410 37 O 0.00014 -0.02431 0.05052 38 O -0.00000 0.01154 0.02251 39 O 0.00325 0.01023 0.00142 40 O 0.00325 0.00424 0.00068 41 O -0.00542 0.05214 -0.04757 42 O 0.00622 -0.02902 0.00052 43 O 0.04133 0.00948 0.01015 44 O 0.00141 0.03048 1.40337 45 O -0.00525 -0.01270 1.43675 46 O 0.00127 -0.01800 1.35928 47 Ru -0.00072 0.01612 1.68616 48 Ru 0.00774 -0.05326 -2.39942 49 Ru 0.01070 0.00624 0.18563 50 Ru 0.01090 0.07930 -0.34842 51 Ru 0.00184 -0.00197 -0.02577 52 Ru -0.00024 0.01549 -0.00032 53 Ru 0.00146 0.01270 -0.02870 54 Ru 0.01257 -0.01521 0.01044 55 Ru -0.00022 -0.00279 1.72504 56 Ru 0.00114 0.11028 -2.37362 57 Ru 0.00257 0.07961 0.19653 58 Ru 0.02124 0.01766 -0.29587 59 Ru -0.00445 -0.00873 0.01288 60 Ru 0.00434 -0.02317 -0.00187 61 Ru 0.02323 0.00661 0.00396 62 Ru 0.00238 -0.01212 1.68092 63 Ru -0.00115 -0.05857 -2.34564 64 Ru 0.00824 -0.08598 0.24316 65 Ru 0.00576 -0.11665 -0.36181 66 Ru 0.00018 -0.00142 -0.01323 67 Ru 0.00360 0.01330 -0.02654 68 O -0.01291 -0.01093 -0.02488 69 O -0.00184 -0.00716 -0.00688 70 O 0.02516 -0.02258 -0.00010 71 Ni -0.00588 0.01708 -0.02020 72 Ni -0.01835 -0.01052 -0.01027 73 Ni 0.00919 -0.02078 0.00259 74 O 0.00077 0.09810 0.04363 75 H -0.06239 0.10817 -0.00133 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OOi O O ONi O Ni O O O O Ru ORu OO OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.200880 0.006914 20.166007 ( 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 0.035230 -0.019799 23.329213 ( 0.0000, 0.0000, 0.0000) 9 O 3.195808 -0.002347 22.652608 ( 0.0000, 0.0000, 0.0000) 10 O 1.246700 1.565698 21.419513 ( 0.0000, 0.0000, 0.0000) 11 O 5.152121 1.565525 21.427907 ( 0.0000, 0.0000, 0.0000) 12 O 0.001950 0.032993 25.767113 ( 0.0000, 0.0000, 0.0000) 13 O 4.446640 1.511434 24.619273 ( 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 3.200722 3.119973 20.159561 ( 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 0.021706 3.081299 23.426799 ( 0.0000, 0.0000, 0.0000) 23 O 3.196263 3.090148 22.790778 ( 0.0000, 0.0000, 0.0000) 24 O 1.244529 4.644511 21.423466 ( 0.0000, 0.0000, 0.0000) 25 O 5.161274 4.648405 21.436312 ( 0.0000, 0.0000, 0.0000) 26 O -0.159854 3.145538 25.859756 ( 0.0000, 0.0000, 0.0000) 27 O 4.417070 4.792936 24.636748 ( 0.0000, 0.0000, 0.0000) 28 O 2.015604 4.782883 24.728771 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201185 6.211128 20.158577 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048702 6.238200 23.334716 ( 0.0000, 0.0000, 0.0000) 38 O 3.194777 6.224474 22.552484 ( 0.0000, 0.0000, 0.0000) 39 O 1.245902 7.779919 21.389116 ( 0.0000, 0.0000, 0.0000) 40 O 5.158278 7.775204 21.405771 ( 0.0000, 0.0000, 0.0000) 41 O 0.002808 6.289140 25.738417 ( 0.0000, 0.0000, 0.0000) 42 O 4.417129 7.806326 24.631205 ( 0.0000, 0.0000, 0.0000) 43 O 2.017432 7.804363 24.664346 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002271 0.001000 21.414303 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200549 1.564506 21.467927 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219633 -0.015243 24.980398 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027048 1.466254 24.619977 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004118 3.110268 21.449443 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201142 4.632684 21.445518 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223641 3.282668 24.830022 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002811 6.207493 21.445566 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197215 7.799831 21.433348 ( 0.0000, 0.0000, 0.0000) 68 O 3.321756 3.020004 26.494646 ( 0.0000, 0.0000, 0.0000) 69 O 3.233630 0.036841 26.655395 ( 0.0000, 0.0000, 0.0000) 70 O 1.988911 1.547324 24.684985 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017877 7.767361 24.591216 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.024611 4.765713 24.603618 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211180 6.303176 24.494010 ( 0.0000, 0.0000, 1.1000) 74 O 0.433588 3.100562 27.177857 ( 0.0000, 0.0000, 0.0000) 75 H -0.314598 3.394002 27.724401 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:10:30 -2.75 +inf -528.245413 4 1 +0.0000 iter: 2 23:11:25 -2.72 -2.37 -532.732037 3 1 -0.0000 iter: 3 23:12:20 -2.89 -1.73 -527.996270 4 1 -0.0001 iter: 4 23:13:14 -3.95 -2.73 -527.948064 2 1 -0.0001 iter: 5 23:14:09 -4.47 -3.10 -527.946811 2 1 -0.0001 iter: 6 23:15:04 -4.58 -3.11 -527.937991 3 1 -0.0002 iter: 7 23:15:58 -4.99 -3.39 -527.937159 2 1 -0.0001 iter: 8 23:16:53 -5.18 -3.38 -527.936525 2 1 +0.0000 iter: 9 23:17:48 -5.23 -3.44 -527.935072 2 1 +0.0000 iter: 10 23:18:42 -5.37 -3.58 -527.934769 2 1 -0.0000 iter: 11 23:19:37 -5.47 -3.60 -527.935013 2 1 +0.0000 iter: 12 23:20:32 -5.56 -3.47 -527.934508 2 1 +0.0000 iter: 13 23:21:26 -5.66 -3.62 -527.933952 2 1 +0.0000 iter: 14 23:22:21 -5.41 -3.79 -527.933898 2 1 +0.0000 iter: 15 23:23:16 -5.58 -3.82 -527.933784 2 1 -0.0000 iter: 16 23:24:10 -6.00 -3.82 -527.933844 2 1 -0.0000 iter: 17 23:25:05 -6.00 -3.88 -527.933672 2 1 +0.0000 iter: 18 23:26:00 -5.75 -4.04 -527.933651 2 1 +0.0000 iter: 19 23:26:54 -5.99 -4.08 -527.933665 2 1 +0.0000 iter: 20 23:27:49 -6.52 -3.93 -527.933794 2 1 +0.0000 iter: 21 23:28:44 -6.60 -3.98 -527.933615 2 1 +0.0000 iter: 22 23:29:38 -6.64 -4.15 -527.933605 2 1 +0.0000 Converged after 22 iterations. Dipole moment: (-60.141925, -52.561795, -0.120601) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000034) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000013) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000005) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000005) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, 0.000011) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000052) 55 Ru ( 0.000000, 0.000000, 0.000005) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000013) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000007) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000004) 67 Ru ( 0.000000, 0.000000, 0.000006) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, 0.000026) 72 Ni ( 0.000000, 0.000000, 0.000036) 73 Ni ( 0.000000, 0.000000, -0.000020) 74 O ( 0.000000, 0.000000, -0.000001) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.062729 Potential: -552.211674 External: +0.000000 XC: -395.690498 Entropy (-ST): -0.421999 Local: +25.116837 -------------------------- Free energy: -528.144605 Extrapolated: -527.933605 Dipole-layer corrected work functions: 5.699420, 6.065314 eV Spin contamination: 0.000127 electrons Fermi level: -5.88237 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98046 0.29225 -5.98046 0.29224 0 344 -5.95197 0.26697 -5.95197 0.26697 0 345 -5.83980 0.09972 -5.83980 0.09972 0 346 -5.82046 0.07492 -5.82047 0.07493 1 343 -5.95967 0.27478 -5.95967 0.27478 1 344 -5.93312 0.24467 -5.93311 0.24466 1 345 -5.88062 0.16376 -5.88062 0.16375 1 346 -5.85819 0.12714 -5.85819 0.12714 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00211 0.03624 -0.36098 1 O -0.00426 0.02176 0.53950 2 O -0.45922 -0.00082 -0.69223 3 O 0.45396 -0.00338 -0.68869 4 O -0.00325 -0.00586 0.03530 5 O 0.00286 0.10324 0.30809 6 O 0.02646 0.00617 -0.05324 7 O -0.03294 0.00761 -0.05230 8 O 0.00918 -0.06742 0.19376 9 O -0.01044 -0.00187 0.08277 10 O 0.01683 -0.00076 -0.00886 11 O -0.00162 0.00903 -0.00629 12 O 0.02664 -0.13228 -0.05428 13 O 0.02775 -0.07528 0.01941 14 O -0.00645 -0.01295 -0.37416 15 O -0.00260 -0.03768 0.48881 16 O -0.45918 0.00196 -0.69368 17 O 0.46051 0.00329 -0.69441 18 O 0.00003 -0.01463 0.04936 19 O -0.00738 -0.05320 0.40078 20 O -0.00272 -0.01264 -0.07987 21 O 0.00421 -0.02091 -0.07674 22 O 0.00947 0.01155 -0.13578 23 O 0.00009 0.00125 -0.00718 24 O 0.00520 0.03618 0.02340 25 O -0.02962 -0.00117 0.02576 26 O 0.20784 -0.02478 0.64460 27 O -0.16790 -0.00136 0.01408 28 O 0.05624 -0.05573 0.02196 29 O -0.00593 -0.01930 -0.34294 30 O -0.00206 0.02003 0.61516 31 O -0.45144 -0.00287 -0.68397 32 O 0.45161 -0.00257 -0.68390 33 O -0.01563 0.03580 0.23631 34 O -0.00440 0.01007 0.52347 35 O -0.02123 0.01744 -0.01838 36 O 0.02331 0.02010 -0.01679 37 O 0.01929 0.07430 -0.20942 38 O 0.00485 -0.04268 -0.14405 39 O -0.02482 -0.04668 -0.00157 40 O -0.00712 -0.02538 -0.00700 41 O 0.01291 -0.13242 0.19548 42 O -0.05643 0.12024 0.01865 43 O -0.07328 0.10004 0.01027 44 O 0.00136 0.03178 1.40469 45 O -0.00535 -0.01345 1.44014 46 O 0.00144 -0.01860 1.36201 47 Ru -0.00067 0.01565 1.69088 48 Ru 0.00788 -0.05499 -2.38714 49 Ru 0.01105 0.00801 0.17241 50 Ru 0.01156 0.07865 -0.34983 51 Ru 0.00255 0.02554 -0.06372 52 Ru -0.00752 0.03498 -0.00518 53 Ru 0.07454 -0.01833 -0.12683 54 Ru 0.05420 -0.00731 -0.09460 55 Ru -0.00026 -0.00181 1.73024 56 Ru 0.00141 0.11199 -2.36276 57 Ru 0.00254 0.08094 0.18063 58 Ru 0.02068 0.01845 -0.29918 59 Ru -0.01973 0.00385 0.09994 60 Ru 0.01292 0.00672 0.01122 61 Ru 0.03388 0.04426 -0.12792 62 Ru 0.00249 -0.01268 1.68678 63 Ru -0.00140 -0.05846 -2.33390 64 Ru 0.00783 -0.08699 0.17325 65 Ru 0.00601 -0.11618 -0.35977 66 Ru 0.02064 -0.00407 0.08124 67 Ru 0.01439 -0.00672 -0.07020 68 O 0.02121 0.02931 0.12192 69 O 0.00337 -0.01853 0.10330 70 O -0.15536 0.00642 -0.01798 71 Ni 0.02291 0.15196 -0.13187 72 Ni 0.01730 -0.05016 -0.04210 73 Ni 0.04875 -0.06285 0.05042 74 O 0.24602 -0.21512 -0.75145 75 H -0.39489 0.18684 0.18338 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200675 0.006624 20.167063 ( 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 0.035530 -0.021809 23.332146 ( 0.0000, 0.0000, 0.0000) 9 O 3.195162 -0.002045 22.655671 ( 0.0000, 0.0000, 0.0000) 10 O 1.246895 1.565313 21.419861 ( 0.0000, 0.0000, 0.0000) 11 O 5.152078 1.565286 21.428424 ( 0.0000, 0.0000, 0.0000) 12 O 0.003256 0.028255 25.765351 ( 0.0000, 0.0000, 0.0000) 13 O 4.448479 1.508743 24.621047 ( 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 3.200698 3.119170 20.160717 ( 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 0.021603 3.081640 23.424357 ( 0.0000, 0.0000, 0.0000) 23 O 3.196588 3.088426 22.791096 ( 0.0000, 0.0000, 0.0000) 24 O 1.244625 4.645138 21.424129 ( 0.0000, 0.0000, 0.0000) 25 O 5.160527 4.648057 21.437322 ( 0.0000, 0.0000, 0.0000) 26 O -0.157659 3.143505 25.873007 ( 0.0000, 0.0000, 0.0000) 27 O 4.414339 4.791844 24.636853 ( 0.0000, 0.0000, 0.0000) 28 O 2.017037 4.779681 24.729281 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201301 6.212231 20.163866 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048957 6.239495 23.329695 ( 0.0000, 0.0000, 0.0000) 38 O 3.195168 6.223506 22.551121 ( 0.0000, 0.0000, 0.0000) 39 O 1.245105 7.778662 21.388332 ( 0.0000, 0.0000, 0.0000) 40 O 5.158201 7.774663 21.405148 ( 0.0000, 0.0000, 0.0000) 41 O 0.003570 6.284785 25.742275 ( 0.0000, 0.0000, 0.0000) 42 O 4.416001 7.810006 24.631886 ( 0.0000, 0.0000, 0.0000) 43 O 2.015279 7.806276 24.664006 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002199 0.001139 21.413610 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200334 1.564252 21.468609 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219759 -0.014849 24.979389 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027696 1.466280 24.618395 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003667 3.110486 21.451938 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201253 4.631848 21.445956 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225151 3.280013 24.828625 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002844 6.206888 21.445001 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197246 7.800564 21.433475 ( 0.0000, 0.0000, 0.0000) 68 O 3.324101 3.021563 26.496057 ( 0.0000, 0.0000, 0.0000) 69 O 3.233204 0.036526 26.656306 ( 0.0000, 0.0000, 0.0000) 70 O 1.985089 1.548180 24.684530 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018526 7.768461 24.588295 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025557 4.763748 24.604159 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211612 6.302445 24.497478 ( 0.0000, 0.0000, 1.1000) 74 O 0.433860 3.095898 27.179094 ( 0.0000, 0.0000, 0.0000) 75 H -0.320462 3.385578 27.732411 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:32:08 -2.85 +inf -528.589195 4 1 +0.0000 iter: 2 23:33:03 -2.48 -2.22 -536.295691 3 1 +0.0000 iter: 3 23:33:58 -2.88 -1.67 -528.288138 4 1 +0.0000 iter: 4 23:34:53 -3.10 -2.37 -527.955108 3 1 +0.0000 iter: 5 23:35:47 -3.85 -3.24 -527.953168 2 1 +0.0000 iter: 6 23:36:42 -4.53 -3.25 -527.948606 3 1 +0.0000 iter: 7 23:37:37 -4.61 -3.39 -527.947664 2 1 -0.0000 iter: 8 23:38:31 -5.26 -3.37 -527.945423 2 1 -0.0000 iter: 9 23:39:26 -5.56 -3.60 -527.945144 2 1 -0.0000 iter: 10 23:40:21 -5.84 -3.63 -527.945206 2 1 +0.0000 iter: 11 23:41:15 -5.60 -3.66 -527.946725 2 1 +0.0000 iter: 12 23:42:10 -5.46 -3.48 -527.945390 2 1 +0.0000 iter: 13 23:43:05 -5.51 -3.67 -527.945110 2 1 +0.0000 iter: 14 23:43:59 -5.53 -3.91 -527.944785 2 1 +0.0000 iter: 15 23:44:54 -5.77 -4.01 -527.944680 2 1 +0.0000 iter: 16 23:45:49 -6.31 -3.99 -527.944498 2 1 +0.0000 iter: 17 23:46:43 -6.50 -4.14 -527.944473 2 1 +0.0000 Converged after 17 iterations. Dipole moment: (-60.440417, -52.059916, -0.119973) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000019) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000012) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000005) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000010) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000047) 55 Ru ( 0.000000, 0.000000, 0.000005) 56 Ru ( 0.000000, 0.000000, 0.000000) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, 0.000013) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000007) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, 0.000021) 72 Ni ( 0.000000, 0.000000, 0.000031) 73 Ni ( 0.000000, 0.000000, -0.000025) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.464375 Potential: -551.741771 External: +0.000000 XC: -395.571181 Entropy (-ST): -0.422427 Local: +25.115318 -------------------------- Free energy: -528.155686 Extrapolated: -527.944473 Dipole-layer corrected work functions: 5.700813, 6.064800 eV Spin contamination: 0.000124 electrons Fermi level: -5.88281 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98140 0.29260 -5.98139 0.29260 0 344 -5.95148 0.26598 -5.95147 0.26597 0 345 -5.84046 0.10002 -5.84046 0.10002 0 346 -5.82106 0.07511 -5.82106 0.07511 1 343 -5.95926 0.27396 -5.95926 0.27396 1 344 -5.93436 0.24571 -5.93436 0.24571 1 345 -5.88069 0.16314 -5.88069 0.16314 1 346 -5.85860 0.12710 -5.85860 0.12710 Gap: 0.054 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00217 0.03674 -0.36239 1 O -0.00414 0.02141 0.54087 2 O -0.46034 -0.00105 -0.69215 3 O 0.45520 -0.00360 -0.68891 4 O -0.00083 0.00670 0.01341 5 O 0.00351 0.10572 0.29828 6 O 0.02464 0.00487 -0.05162 7 O -0.03087 0.00643 -0.05164 8 O 0.00389 0.00734 0.05104 9 O -0.01111 0.00056 0.03703 10 O 0.00263 0.00225 -0.00405 11 O -0.00239 0.00196 0.00039 12 O 0.01470 -0.03003 -0.03400 13 O 0.00645 -0.01010 0.01576 14 O -0.00642 -0.01504 -0.37964 15 O -0.00260 -0.03702 0.49014 16 O -0.46007 0.00222 -0.69345 17 O 0.46172 0.00362 -0.69423 18 O 0.00027 -0.00192 0.01279 19 O -0.00794 -0.04975 0.42373 20 O -0.00776 -0.00758 -0.06721 21 O 0.00961 -0.01559 -0.06411 22 O -0.00819 0.00502 -0.00395 23 O 0.00252 -0.00373 -0.00481 24 O -0.00106 0.00234 0.00528 25 O -0.00740 -0.00559 0.00504 26 O -0.01502 0.02686 0.19556 27 O -0.02864 -0.02654 0.00128 28 O 0.01588 -0.02397 0.00376 29 O -0.00608 -0.01806 -0.34664 30 O -0.00211 0.02009 0.61282 31 O -0.45278 -0.00298 -0.68406 32 O 0.45275 -0.00264 -0.68399 33 O -0.00423 0.00644 0.05749 34 O -0.00798 0.00234 0.51527 35 O -0.02361 0.01384 -0.01325 36 O 0.02585 0.01606 -0.01215 37 O 0.00099 0.00819 -0.03475 38 O 0.00229 -0.00987 -0.00917 39 O -0.00767 -0.00651 -0.00391 40 O -0.00374 0.00274 -0.00241 41 O -0.00286 -0.02978 0.01266 42 O -0.02617 0.02168 0.01598 43 O -0.00741 0.03349 0.01186 44 O 0.00159 0.02992 1.39202 45 O -0.00529 -0.01178 1.42547 46 O 0.00135 -0.01852 1.34668 47 Ru -0.00073 0.01610 1.69021 48 Ru 0.00775 -0.05437 -2.39656 49 Ru 0.01103 0.00904 0.17967 50 Ru 0.01113 0.08040 -0.34883 51 Ru 0.00084 0.00569 -0.01415 52 Ru 0.00085 0.00655 -0.00695 53 Ru -0.00101 0.01119 -0.02258 54 Ru -0.00603 0.01518 -0.00765 55 Ru -0.00025 -0.00271 1.72845 56 Ru 0.00113 0.11000 -2.37310 57 Ru 0.00229 0.07979 0.19488 58 Ru 0.02131 0.01756 -0.29396 59 Ru -0.00073 -0.00595 -0.00608 60 Ru -0.00031 -0.00807 0.00502 61 Ru 0.02290 0.00849 -0.01700 62 Ru 0.00243 -0.01213 1.68486 63 Ru -0.00118 -0.05703 -2.34403 64 Ru 0.00800 -0.08845 0.24324 65 Ru 0.00580 -0.11741 -0.36394 66 Ru -0.00249 -0.00574 -0.00161 67 Ru 0.00171 0.00832 0.00072 68 O 0.01517 0.00682 0.01447 69 O -0.00850 -0.00558 0.01548 70 O -0.03598 -0.00147 -0.00328 71 Ni -0.00383 0.01189 -0.02991 72 Ni -0.01935 -0.01039 -0.02320 73 Ni 0.01238 -0.01489 0.00949 74 O 0.08583 -0.03504 -0.06014 75 H -0.11386 0.04980 0.04145 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200571 0.006764 20.167698 ( 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 0.035560 -0.022324 23.333229 ( 0.0000, 0.0000, 0.0000) 9 O 3.194797 -0.001955 22.657181 ( 0.0000, 0.0000, 0.0000) 10 O 1.246924 1.565136 21.419989 ( 0.0000, 0.0000, 0.0000) 11 O 5.152046 1.565122 21.428671 ( 0.0000, 0.0000, 0.0000) 12 O 0.003894 0.026790 25.764405 ( 0.0000, 0.0000, 0.0000) 13 O 4.448918 1.508020 24.621696 ( 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 3.200633 3.118894 20.161142 ( 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 0.021335 3.081893 23.423839 ( 0.0000, 0.0000, 0.0000) 23 O 3.196743 3.087593 22.791030 ( 0.0000, 0.0000, 0.0000) 24 O 1.244646 4.645294 21.424293 ( 0.0000, 0.0000, 0.0000) 25 O 5.160204 4.647850 21.437540 ( 0.0000, 0.0000, 0.0000) 26 O -0.157665 3.143133 25.879074 ( 0.0000, 0.0000, 0.0000) 27 O 4.413405 4.791037 24.636690 ( 0.0000, 0.0000, 0.0000) 28 O 2.017417 4.778130 24.729261 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201271 6.212668 20.165829 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049010 6.239883 23.328203 ( 0.0000, 0.0000, 0.0000) 38 O 3.195373 6.223243 22.551008 ( 0.0000, 0.0000, 0.0000) 39 O 1.244742 7.778352 21.388009 ( 0.0000, 0.0000, 0.0000) 40 O 5.158123 7.774655 21.404760 ( 0.0000, 0.0000, 0.0000) 41 O 0.003821 6.283297 25.743139 ( 0.0000, 0.0000, 0.0000) 42 O 4.415264 7.811375 24.632337 ( 0.0000, 0.0000, 0.0000) 43 O 2.014678 7.807190 24.664045 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002181 0.001123 21.413441 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200318 1.564041 21.468800 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219408 -0.014352 24.978955 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027376 1.466779 24.617897 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003590 3.110490 21.452090 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201224 4.631418 21.446114 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225868 3.279072 24.828313 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002700 6.206609 21.444518 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197205 7.801078 21.433932 ( 0.0000, 0.0000, 0.0000) 68 O 3.325136 3.022079 26.496315 ( 0.0000, 0.0000, 0.0000) 69 O 3.232922 0.036317 26.656811 ( 0.0000, 0.0000, 0.0000) 70 O 1.983758 1.548814 24.684324 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018604 7.768467 24.587412 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025388 4.763021 24.603963 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211668 6.302323 24.498625 ( 0.0000, 0.0000, 1.1000) 74 O 0.434331 3.094088 27.180521 ( 0.0000, 0.0000, 0.0000) 75 H -0.323379 3.382784 27.735179 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 23:49:14 -3.45 +inf -528.506211 3 1 +0.0000 iter: 2 23:50:09 -2.61 -2.24 -536.635705 3 1 +0.0000 iter: 3 23:51:04 -2.80 -1.61 -527.973265 3 1 +0.0000 iter: 4 23:51:59 -3.82 -3.00 -527.956696 3 1 -0.0000 iter: 5 23:52:54 -4.12 -3.22 -527.951973 3 1 -0.0000 iter: 6 23:53:49 -4.72 -3.31 -527.947877 2 1 -0.0000 iter: 7 23:54:44 -5.05 -3.57 -527.946977 2 1 -0.0000 iter: 8 23:55:39 -5.35 -3.63 -527.946045 2 1 +0.0000 iter: 9 23:56:33 -5.58 -3.78 -527.945817 2 1 -0.0000 iter: 10 23:57:28 -6.02 -3.86 -527.945881 2 1 -0.0000 iter: 11 23:58:23 -6.07 -3.87 -527.945719 2 1 +0.0000 iter: 12 23:59:18 -6.06 -3.95 -527.945678 2 1 +0.0000 iter: 13 00:00:13 -6.18 -4.09 -527.945645 2 1 +0.0000 Converged after 13 iterations. Dipole moment: (-60.453173, -51.945714, -0.119243) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000015) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000010) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000002) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000003) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000006) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, 0.000004) 48 Ru ( 0.000000, 0.000000, -0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000003) 52 Ru ( 0.000000, 0.000000, 0.000010) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, -0.000042) 55 Ru ( 0.000000, 0.000000, 0.000005) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, 0.000011) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000005) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000003) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, 0.000020) 72 Ni ( 0.000000, 0.000000, 0.000025) 73 Ni ( 0.000000, 0.000000, -0.000025) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.582058 Potential: -551.859767 External: +0.000000 XC: -395.574763 Entropy (-ST): -0.422517 Local: +25.118086 -------------------------- Free energy: -528.156904 Extrapolated: -527.945645 Dipole-layer corrected work functions: 5.700295, 6.062069 eV Spin contamination: 0.000112 electrons Fermi level: -5.88118 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97893 0.29199 -5.97892 0.29199 0 344 -5.95117 0.26739 -5.95117 0.26738 0 345 -5.83846 0.09950 -5.83846 0.09950 0 346 -5.81951 0.07519 -5.81951 0.07520 1 343 -5.95888 0.27516 -5.95888 0.27516 1 344 -5.93125 0.24378 -5.93125 0.24378 1 345 -5.88009 0.16484 -5.88008 0.16484 1 346 -5.85679 0.12680 -5.85679 0.12680 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00245 0.03669 -0.35755 1 O -0.00411 0.02135 0.54448 2 O -0.45868 -0.00089 -0.69308 3 O 0.45352 -0.00354 -0.68975 4 O -0.00118 0.01219 0.02208 5 O 0.00327 0.10621 0.30673 6 O 0.02565 0.00509 -0.04776 7 O -0.03179 0.00668 -0.04776 8 O 0.00174 0.00087 0.06984 9 O -0.01497 0.00447 0.06019 10 O 0.00324 0.00136 -0.00186 11 O -0.00179 0.00192 0.00162 12 O 0.01837 -0.03836 -0.06160 13 O 0.01054 -0.01499 0.00454 14 O -0.00577 -0.01669 -0.37287 15 O -0.00252 -0.03677 0.49457 16 O -0.45831 0.00201 -0.69413 17 O 0.45997 0.00340 -0.69495 18 O 0.00055 -0.00401 0.01916 19 O -0.00877 -0.05044 0.42671 20 O -0.00768 -0.00837 -0.06467 21 O 0.00935 -0.01629 -0.06171 22 O -0.00508 0.01133 -0.00400 23 O 0.00305 -0.01530 -0.01063 24 O -0.00131 0.00646 0.01011 25 O -0.01132 -0.00506 0.00860 26 O 0.09337 -0.01548 0.29523 27 O -0.04065 -0.02910 -0.00363 28 O 0.02681 -0.03193 0.00025 29 O -0.00604 -0.01636 -0.34138 30 O -0.00199 0.02013 0.62230 31 O -0.45103 -0.00287 -0.68503 32 O 0.45103 -0.00252 -0.68486 33 O -0.00149 0.00457 0.07209 34 O -0.00799 0.00203 0.52353 35 O -0.02387 0.01439 -0.00884 36 O 0.02601 0.01660 -0.00793 37 O 0.00301 0.03616 -0.04815 38 O 0.00195 -0.01653 -0.01553 39 O -0.01080 -0.01313 -0.00469 40 O -0.00555 0.00121 -0.00446 41 O 0.00068 -0.05936 0.03359 42 O -0.03032 0.03786 0.02262 43 O -0.02777 0.04323 0.01456 44 O 0.00150 0.02968 1.40133 45 O -0.00520 -0.01213 1.43348 46 O 0.00141 -0.01804 1.35633 47 Ru -0.00075 0.01607 1.68330 48 Ru 0.00772 -0.05283 -2.38497 49 Ru 0.01047 0.00666 0.18729 50 Ru 0.01095 0.08527 -0.33825 51 Ru 0.00051 -0.00077 -0.02277 52 Ru -0.00311 0.01807 -0.00420 53 Ru 0.01288 -0.02565 -0.00170 54 Ru 0.02720 -0.07459 0.01922 55 Ru -0.00033 -0.00289 1.72193 56 Ru 0.00104 0.10866 -2.35946 57 Ru 0.00220 0.07876 0.19715 58 Ru 0.02144 0.01263 -0.28724 59 Ru -0.00272 -0.01031 0.00879 60 Ru 0.00233 0.03048 0.02002 61 Ru -0.02399 0.05202 0.00458 62 Ru 0.00243 -0.01190 1.67776 63 Ru -0.00123 -0.05724 -2.33104 64 Ru 0.00762 -0.08451 0.24079 65 Ru 0.00587 -0.11727 -0.35352 66 Ru 0.00749 0.01375 0.02488 67 Ru 0.00205 -0.04252 -0.00931 68 O 0.01034 0.01229 0.01692 69 O -0.00907 -0.01020 0.00797 70 O -0.04786 0.01310 -0.01160 71 Ni 0.00249 0.03454 -0.01674 72 Ni -0.00459 0.01423 -0.00153 73 Ni 0.00301 -0.02168 0.00501 74 O -0.01438 -0.08270 -0.20676 75 H -0.00843 0.01111 -0.02635 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199884 0.007889 20.171734 ( 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 0.035669 -0.025585 23.339741 ( 0.0000, 0.0000, 0.0000) 9 O 3.192261 -0.001526 22.666728 ( 0.0000, 0.0000, 0.0000) 10 O 1.247105 1.563854 21.420656 ( 0.0000, 0.0000, 0.0000) 11 O 5.151660 1.563925 21.430154 ( 0.0000, 0.0000, 0.0000) 12 O 0.008285 0.016803 25.758068 ( 0.0000, 0.0000, 0.0000) 13 O 4.451837 1.503387 24.625571 ( 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 3.200165 3.117178 20.163664 ( 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 0.019374 3.083600 23.420860 ( 0.0000, 0.0000, 0.0000) 23 O 3.197757 3.082405 22.790364 ( 0.0000, 0.0000, 0.0000) 24 O 1.244729 4.646137 21.425326 ( 0.0000, 0.0000, 0.0000) 25 O 5.158142 4.646421 21.438853 ( 0.0000, 0.0000, 0.0000) 26 O -0.158090 3.141127 25.919022 ( 0.0000, 0.0000, 0.0000) 27 O 4.407534 4.785547 24.635085 ( 0.0000, 0.0000, 0.0000) 28 O 2.019443 4.767947 24.728304 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201034 6.215239 20.178218 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049178 6.241844 23.319730 ( 0.0000, 0.0000, 0.0000) 38 O 3.196726 6.221643 22.550730 ( 0.0000, 0.0000, 0.0000) 39 O 1.242512 7.776438 21.385707 ( 0.0000, 0.0000, 0.0000) 40 O 5.157537 7.774617 21.401971 ( 0.0000, 0.0000, 0.0000) 41 O 0.005562 6.274178 25.747392 ( 0.0000, 0.0000, 0.0000) 42 O 4.410420 7.819707 24.635218 ( 0.0000, 0.0000, 0.0000) 43 O 2.011336 7.812877 24.664099 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001912 0.001033 21.412188 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200272 1.562545 21.469638 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216510 -0.010248 24.975471 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.024532 1.471233 24.614112 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003252 3.110451 21.452014 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200890 4.627623 21.446833 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.231400 3.272178 24.826609 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001438 6.204428 21.440894 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196907 7.805463 21.437230 ( 0.0000, 0.0000, 0.0000) 68 O 3.331955 3.025236 26.497289 ( 0.0000, 0.0000, 0.0000) 69 O 3.230948 0.035034 26.660112 ( 0.0000, 0.0000, 0.0000) 70 O 1.975570 1.552788 24.682544 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018847 7.767446 24.581604 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.023548 4.758183 24.601858 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212124 6.301756 24.505763 ( 0.0000, 0.0000, 1.1000) 74 O 0.438435 3.082251 27.190945 ( 0.0000, 0.0000, 0.0000) 75 H -0.344341 3.364006 27.753985 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:02:43 -2.02 +inf -531.098078 4 1 +0.0000 iter: 2 00:03:38 -1.66 -1.83 -578.264330 32 1 +0.0000 iter: 3 00:04:32 -2.00 -1.31 -529.440600 36 1 +0.0000 iter: 4 00:05:27 -2.45 -2.07 -528.013367 4 1 -0.0000 iter: 5 00:06:21 -2.79 -2.63 -527.996052 3 1 -0.0000 iter: 6 00:07:16 -3.93 -2.66 -527.945818 3 1 -0.0000 iter: 7 00:08:11 -3.95 -2.86 -527.919634 3 1 -0.0000 iter: 8 00:09:05 -4.34 -3.14 -527.916710 3 1 -0.0000 iter: 9 00:10:00 -4.60 -3.14 -527.914050 2 1 -0.0001 iter: 10 00:10:55 -4.90 -3.22 -527.913557 3 1 -0.0000 iter: 11 00:11:49 -4.95 -3.17 -527.911376 2 1 -0.0001 iter: 12 00:12:44 -4.85 -3.25 -527.910866 3 1 -0.0000 iter: 13 00:13:39 -4.50 -3.25 -527.911216 2 1 -0.0000 iter: 14 00:14:33 -4.88 -3.30 -527.908504 3 1 -0.0000 iter: 15 00:15:28 -5.15 -3.46 -527.908345 2 1 -0.0000 iter: 16 00:16:23 -5.00 -3.55 -527.908056 2 1 -0.0001 iter: 17 00:17:17 -5.21 -3.63 -527.908874 2 1 -0.0000 iter: 18 00:18:12 -5.59 -3.52 -527.907941 2 1 -0.0000 iter: 19 00:19:06 -5.66 -3.62 -527.907745 2 1 -0.0000 iter: 20 00:20:01 -5.49 -3.78 -527.907653 2 1 -0.0000 iter: 21 00:20:56 -5.78 -3.85 -527.907742 2 1 -0.0000 iter: 22 00:21:50 -6.11 -3.83 -527.907649 2 1 +0.0000 iter: 23 00:22:45 -6.33 -3.78 -527.907584 2 1 +0.0000 iter: 24 00:23:39 -6.12 -3.95 -527.907551 2 1 -0.0000 iter: 25 00:24:34 -6.23 -4.00 -527.907582 2 1 -0.0000 iter: 26 00:25:29 -6.50 -3.99 -527.907535 2 1 +0.0000 iter: 27 00:26:24 -6.67 -3.95 -527.907571 2 1 -0.0000 iter: 28 00:27:18 -6.48 -4.02 -527.907535 2 1 +0.0000 Converged after 28 iterations. Dipole moment: (-60.494818, -51.178526, -0.117890) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000020) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000007) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, 0.000007) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000027) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, 0.000008) 61 Ru ( 0.000000, 0.000000, 0.000000) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, 0.000003) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, 0.000013) 72 Ni ( 0.000000, 0.000000, 0.000021) 73 Ni ( 0.000000, 0.000000, -0.000016) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +392.231846 Potential: -549.785018 External: +0.000000 XC: -395.277390 Entropy (-ST): -0.424086 Local: +25.135070 -------------------------- Free energy: -528.119578 Extrapolated: -527.907535 Dipole-layer corrected work functions: 5.700279, 6.057948 eV Spin contamination: 0.000074 electrons Fermi level: -5.87911 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97788 0.29273 -5.97788 0.29273 0 344 -5.94819 0.26641 -5.94818 0.26641 0 345 -5.83693 0.10026 -5.83693 0.10026 0 346 -5.81783 0.07565 -5.81783 0.07565 1 343 -5.95593 0.27431 -5.95593 0.27431 1 344 -5.92894 0.24346 -5.92894 0.24346 1 345 -5.87728 0.16361 -5.87728 0.16361 1 346 -5.85486 0.12701 -5.85486 0.12701 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00187 0.03920 -0.35728 1 O -0.00379 0.02119 0.54671 2 O -0.45868 -0.00123 -0.69259 3 O 0.45347 -0.00380 -0.68935 4 O 0.00732 0.01504 -0.10650 5 O 0.00431 0.11296 0.28124 6 O 0.02411 0.00451 -0.04482 7 O -0.03039 0.00597 -0.04631 8 O -0.00941 0.10614 -0.22774 9 O -0.01211 0.03704 -0.11719 10 O -0.01544 0.02215 -0.00649 11 O 0.01618 0.01193 -0.01184 12 O -0.02869 0.18594 -0.01314 13 O -0.03368 0.10946 -0.01851 14 O -0.00638 -0.02061 -0.37740 15 O -0.00203 -0.03553 0.49617 16 O -0.45769 0.00235 -0.69258 17 O 0.45999 0.00392 -0.69370 18 O 0.01032 -0.00375 -0.08091 19 O -0.00984 -0.05054 0.43215 20 O -0.01534 -0.00180 -0.05356 21 O 0.01765 -0.00963 -0.05123 22 O -0.01332 0.00208 0.13531 23 O 0.00155 0.03889 0.00156 24 O -0.01062 -0.04735 -0.01795 25 O 0.03596 0.00217 -0.02553 26 O -0.24341 -0.05708 -1.09695 27 O 0.21663 0.05038 -0.00347 28 O -0.03699 0.09198 0.00219 29 O -0.00570 -0.01788 -0.34333 30 O -0.00170 0.02021 0.62251 31 O -0.45199 -0.00300 -0.68455 32 O 0.45183 -0.00276 -0.68422 33 O 0.01467 -0.04353 -0.25697 34 O -0.01358 -0.01310 0.47721 35 O -0.03037 0.00995 -0.00388 36 O 0.03259 0.01206 -0.00434 37 O -0.02136 -0.06726 0.17502 38 O -0.01818 0.03468 0.09503 39 O 0.04705 0.03026 0.02080 40 O 0.00877 0.01177 0.03311 41 O -0.00398 0.09948 -0.18959 42 O 0.10439 -0.16172 -0.02458 43 O 0.07053 -0.13364 -0.00542 44 O 0.00148 0.02771 1.38639 45 O -0.00503 -0.01182 1.41545 46 O 0.00156 -0.01703 1.33921 47 Ru -0.00072 0.01689 1.69985 48 Ru 0.00762 -0.04876 -2.38911 49 Ru 0.00960 0.00329 0.20396 50 Ru 0.01031 0.08373 -0.35206 51 Ru -0.00233 -0.02611 0.07524 52 Ru -0.01147 0.00066 0.03603 53 Ru -0.07061 -0.05024 0.32214 54 Ru 0.02729 -0.20218 0.25850 55 Ru -0.00033 -0.00453 1.73656 56 Ru 0.00016 0.10727 -2.36092 57 Ru 0.00090 0.07103 0.20041 58 Ru 0.02141 0.01549 -0.30625 59 Ru 0.00944 -0.03668 -0.03098 60 Ru -0.00938 0.14257 0.07184 61 Ru -0.16260 0.03727 0.08028 62 Ru 0.00237 -0.01116 1.69312 63 Ru -0.00113 -0.06017 -2.33285 64 Ru 0.00641 -0.07439 0.34036 65 Ru 0.00574 -0.11415 -0.37387 66 Ru -0.00345 0.06499 -0.00673 67 Ru -0.02511 -0.17396 0.07499 68 O -0.05803 -0.05931 -0.02302 69 O -0.01740 0.03742 -0.29725 70 O 0.15442 -0.02208 0.03918 71 Ni -0.03150 -0.03393 0.11044 72 Ni -0.00531 0.05495 0.12766 73 Ni -0.08031 0.01131 -0.08382 74 O -0.77911 0.50913 1.22935 75 H 0.85088 -0.22497 -0.35480 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200455 0.006991 20.168261 ( 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 0.035522 -0.022430 23.333974 ( 0.0000, 0.0000, 0.0000) 9 O 3.194171 -0.001922 22.658875 ( 0.0000, 0.0000, 0.0000) 10 O 1.246975 1.564937 21.419923 ( 0.0000, 0.0000, 0.0000) 11 O 5.151913 1.564889 21.428790 ( 0.0000, 0.0000, 0.0000) 12 O 0.004785 0.024944 25.762981 ( 0.0000, 0.0000, 0.0000) 13 O 4.449399 1.507467 24.622221 ( 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 3.200565 3.118737 20.161543 ( 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 0.020873 3.082108 23.423707 ( 0.0000, 0.0000, 0.0000) 23 O 3.196908 3.086974 22.790664 ( 0.0000, 0.0000, 0.0000) 24 O 1.244641 4.645286 21.424491 ( 0.0000, 0.0000, 0.0000) 25 O 5.159854 4.647552 21.437722 ( 0.0000, 0.0000, 0.0000) 26 O -0.157731 3.142776 25.884946 ( 0.0000, 0.0000, 0.0000) 27 O 4.412718 4.790027 24.636102 ( 0.0000, 0.0000, 0.0000) 28 O 2.017613 4.776596 24.728747 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201181 6.212968 20.167786 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048962 6.239987 23.327337 ( 0.0000, 0.0000, 0.0000) 38 O 3.195583 6.222980 22.551252 ( 0.0000, 0.0000, 0.0000) 39 O 1.244494 7.778006 21.387568 ( 0.0000, 0.0000, 0.0000) 40 O 5.157974 7.774660 21.404267 ( 0.0000, 0.0000, 0.0000) 41 O 0.004090 6.282037 25.743015 ( 0.0000, 0.0000, 0.0000) 42 O 4.414374 7.812113 24.632899 ( 0.0000, 0.0000, 0.0000) 43 O 2.014450 7.807942 24.664102 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002121 0.001145 21.412947 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200299 1.563819 21.468751 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218744 -0.013569 24.978437 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026841 1.467532 24.617654 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003585 3.110305 21.451508 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201106 4.630779 21.446443 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226652 3.278089 24.828111 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002399 6.206190 21.443693 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197116 7.801796 21.434857 ( 0.0000, 0.0000, 0.0000) 68 O 3.326132 3.022378 26.496543 ( 0.0000, 0.0000, 0.0000) 69 O 3.232418 0.036166 26.656983 ( 0.0000, 0.0000, 0.0000) 70 O 1.982532 1.549346 24.683883 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018462 7.768051 24.586205 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.024759 4.762360 24.603368 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211683 6.302103 24.499315 ( 0.0000, 0.0000, 1.1000) 74 O 0.436142 3.091863 27.183357 ( 0.0000, 0.0000, 0.0000) 75 H -0.326648 3.379572 27.737997 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:29:48 -2.20 +inf -529.156228 4 1 +0.0000 iter: 2 00:30:43 -2.13 -2.08 -546.733019 4 1 +0.0000 iter: 3 00:31:38 -2.22 -1.46 -529.204683 4 1 +0.0000 iter: 4 00:32:32 -3.20 -2.08 -528.037997 2 1 +0.0000 iter: 5 00:33:27 -4.14 -2.67 -527.999229 3 1 +0.0000 iter: 6 00:34:22 -4.00 -2.83 -528.009650 3 1 +0.0000 iter: 7 00:35:16 -4.07 -2.73 -528.003788 3 1 -0.0000 iter: 8 00:36:11 -4.28 -2.76 -527.954957 3 1 -0.0000 iter: 9 00:37:06 -4.52 -3.19 -527.950935 2 1 -0.0000 iter: 10 00:38:01 -4.81 -3.24 -527.949457 2 1 -0.0000 iter: 11 00:38:55 -5.15 -3.33 -527.949749 2 1 -0.0000 iter: 12 00:39:50 -5.16 -3.25 -527.947674 2 1 -0.0000 iter: 13 00:40:45 -5.04 -3.42 -527.947067 2 1 -0.0000 iter: 14 00:41:39 -4.69 -3.39 -527.945893 3 1 -0.0000 iter: 15 00:42:34 -4.92 -3.58 -527.946087 2 1 -0.0000 iter: 16 00:43:29 -5.25 -3.47 -527.945595 3 1 -0.0000 iter: 17 00:44:23 -5.27 -3.63 -527.945168 2 1 -0.0000 iter: 18 00:45:18 -5.43 -3.74 -527.945206 2 1 -0.0000 iter: 19 00:46:14 -5.47 -3.74 -527.944919 2 1 -0.0000 iter: 20 00:47:09 -5.81 -3.83 -527.944977 2 1 +0.0000 iter: 21 00:48:04 -5.86 -3.84 -527.944798 2 1 +0.0000 iter: 22 00:48:58 -6.00 -3.91 -527.944785 2 1 +0.0000 iter: 23 00:49:53 -6.26 -3.98 -527.944758 2 1 +0.0000 iter: 24 00:50:48 -6.35 -3.89 -527.944733 2 1 +0.0000 iter: 25 00:51:43 -6.67 -4.03 -527.944701 2 1 +0.0000 Converged after 25 iterations. Dipole moment: (-60.414559, -51.863514, -0.118001) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000034) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, -0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, 0.000004) 53 Ru ( 0.000000, 0.000000, 0.000002) 54 Ru ( 0.000000, 0.000000, -0.000020) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000004) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, 0.000011) 72 Ni ( 0.000000, 0.000000, 0.000017) 73 Ni ( 0.000000, 0.000000, 0.000001) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +393.704866 Potential: -551.065496 External: +0.000000 XC: -395.499033 Entropy (-ST): -0.423199 Local: +25.126561 -------------------------- Free energy: -528.156300 Extrapolated: -527.944701 Dipole-layer corrected work functions: 5.698288, 6.056292 eV Spin contamination: 0.000044 electrons Fermi level: -5.87729 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97517 0.29209 -5.97516 0.29209 0 344 -5.94740 0.26751 -5.94740 0.26751 0 345 -5.83476 0.09977 -5.83476 0.09977 0 346 -5.81602 0.07566 -5.81602 0.07566 1 343 -5.95504 0.27521 -5.95504 0.27521 1 344 -5.92690 0.24318 -5.92690 0.24317 1 345 -5.87580 0.16419 -5.87580 0.16418 1 346 -5.85298 0.12693 -5.85297 0.12692 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00198 0.03740 -0.36096 1 O -0.00410 0.02185 0.54320 2 O -0.46038 -0.00093 -0.69001 3 O 0.45520 -0.00350 -0.68666 4 O -0.00035 0.00801 0.00987 5 O 0.00353 0.10702 0.30168 6 O 0.02543 0.00567 -0.05177 7 O -0.03172 0.00715 -0.05125 8 O 0.00138 -0.00730 0.04936 9 O -0.01047 0.00367 0.03545 10 O 0.00136 0.00580 -0.00482 11 O 0.00222 0.00612 -0.00408 12 O 0.00750 -0.01887 -0.04339 13 O -0.00744 -0.00232 0.00695 14 O -0.00656 -0.01688 -0.37651 15 O -0.00246 -0.03711 0.49088 16 O -0.45996 0.00201 -0.69097 17 O 0.46170 0.00343 -0.69181 18 O 0.00152 -0.00564 0.00997 19 O -0.00876 -0.05128 0.41938 20 O -0.00807 -0.00889 -0.07000 21 O 0.00967 -0.01683 -0.06663 22 O -0.00045 0.02038 -0.00887 23 O -0.00165 -0.00690 -0.00939 24 O -0.00312 0.00617 0.00780 25 O -0.00455 -0.00112 0.00539 26 O 0.16955 -0.07727 0.26103 27 O -0.02871 -0.01388 0.00420 28 O 0.02671 -0.00411 0.01561 29 O -0.00587 -0.01739 -0.34418 30 O -0.00190 0.01992 0.62212 31 O -0.45318 -0.00293 -0.68176 32 O 0.45317 -0.00263 -0.68157 33 O 0.00261 0.00434 0.03712 34 O -0.00755 0.00150 0.51243 35 O -0.02480 0.01404 -0.01370 36 O 0.02678 0.01640 -0.01273 37 O 0.00548 0.04620 -0.08252 38 O -0.00208 -0.01500 -0.04963 39 O -0.00802 -0.01123 -0.00121 40 O -0.00245 -0.00117 -0.00130 41 O 0.00014 -0.04103 0.05072 42 O -0.02004 0.02875 0.00729 43 O -0.02900 0.03265 0.00427 44 O 0.00150 0.02919 1.40814 45 O -0.00539 -0.01211 1.44273 46 O 0.00147 -0.01765 1.36261 47 Ru -0.00066 0.01629 1.69992 48 Ru 0.00774 -0.05162 -2.38060 49 Ru 0.00986 0.00618 0.17051 50 Ru 0.01130 0.08456 -0.35252 51 Ru 0.00188 -0.00888 -0.02054 52 Ru -0.00675 0.03069 0.00406 53 Ru 0.02734 -0.06370 -0.00129 54 Ru 0.04783 -0.13285 0.03025 55 Ru -0.00027 -0.00314 1.73764 56 Ru 0.00087 0.10858 -2.35467 57 Ru 0.00163 0.07694 0.18309 58 Ru 0.02158 0.01314 -0.30264 59 Ru -0.00638 -0.01039 0.03459 60 Ru 0.00579 0.06436 0.02463 61 Ru -0.04693 0.07479 0.01084 62 Ru 0.00243 -0.01198 1.69420 63 Ru -0.00125 -0.05841 -2.32660 64 Ru 0.00691 -0.08023 0.21628 65 Ru 0.00617 -0.11638 -0.36537 66 Ru 0.01657 0.02502 0.04824 67 Ru 0.00305 -0.08266 -0.02263 68 O -0.00406 0.01055 0.00558 69 O -0.00444 -0.00621 -0.00241 70 O -0.01569 0.01039 0.00140 71 Ni 0.01174 0.08230 -0.01787 72 Ni 0.00979 0.01352 0.01458 73 Ni -0.00249 -0.02645 0.00241 74 O -0.19713 -0.06672 -0.35089 75 H 0.15163 -0.00793 -0.10214 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200423 0.007032 20.168330 ( 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 0.035531 -0.022561 23.334443 ( 0.0000, 0.0000, 0.0000) 9 O 3.194032 -0.001880 22.659238 ( 0.0000, 0.0000, 0.0000) 10 O 1.246956 1.565006 21.419861 ( 0.0000, 0.0000, 0.0000) 11 O 5.151942 1.564932 21.428762 ( 0.0000, 0.0000, 0.0000) 12 O 0.004956 0.024672 25.762639 ( 0.0000, 0.0000, 0.0000) 13 O 4.449193 1.507418 24.622646 ( 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 3.200552 3.118597 20.161616 ( 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 0.020729 3.082357 23.423361 ( 0.0000, 0.0000, 0.0000) 23 O 3.196910 3.086878 22.790580 ( 0.0000, 0.0000, 0.0000) 24 O 1.244598 4.645315 21.424518 ( 0.0000, 0.0000, 0.0000) 25 O 5.159791 4.647480 21.437729 ( 0.0000, 0.0000, 0.0000) 26 O -0.157990 3.142473 25.887067 ( 0.0000, 0.0000, 0.0000) 27 O 4.412375 4.789643 24.636214 ( 0.0000, 0.0000, 0.0000) 28 O 2.017865 4.776235 24.728939 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201129 6.213194 20.168390 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049002 6.240146 23.326031 ( 0.0000, 0.0000, 0.0000) 38 O 3.195615 6.222871 22.550706 ( 0.0000, 0.0000, 0.0000) 39 O 1.244343 7.777926 21.387490 ( 0.0000, 0.0000, 0.0000) 40 O 5.157962 7.774680 21.404165 ( 0.0000, 0.0000, 0.0000) 41 O 0.004107 6.281664 25.743540 ( 0.0000, 0.0000, 0.0000) 42 O 4.414028 7.812549 24.632940 ( 0.0000, 0.0000, 0.0000) 43 O 2.014297 7.808467 24.664115 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002175 0.001032 21.412799 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200293 1.563878 21.468834 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218665 -0.013724 24.978054 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026740 1.467398 24.617530 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003507 3.110238 21.451810 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201129 4.631077 21.446669 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227074 3.278287 24.827698 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002391 6.206114 21.443803 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197132 7.801567 21.434987 ( 0.0000, 0.0000, 0.0000) 68 O 3.326451 3.022573 26.496688 ( 0.0000, 0.0000, 0.0000) 69 O 3.232319 0.036153 26.657085 ( 0.0000, 0.0000, 0.0000) 70 O 1.982296 1.549352 24.684005 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018523 7.768862 24.585503 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.024561 4.761808 24.603096 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211835 6.301769 24.499743 ( 0.0000, 0.0000, 1.1000) 74 O 0.435340 3.091498 27.183064 ( 0.0000, 0.0000, 0.0000) 75 H -0.327137 3.378972 27.738457 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 00:54:13 -3.50 +inf -529.091305 3 1 +0.0000 iter: 2 00:55:07 -2.26 -2.08 -543.456884 4 1 +0.0000 iter: 3 00:56:02 -2.68 -1.55 -528.420782 4 1 +0.0000 iter: 4 00:56:57 -3.04 -2.30 -527.963508 3 1 +0.0000 iter: 5 00:57:51 -3.42 -3.04 -527.959210 3 1 +0.0001 iter: 6 00:58:46 -4.54 -3.12 -527.950888 3 1 +0.0001 iter: 7 00:59:40 -4.61 -3.34 -527.945911 3 1 +0.0001 iter: 8 01:00:35 -5.20 -3.78 -527.945142 2 1 +0.0001 iter: 9 01:01:30 -5.57 -3.89 -527.944929 2 1 +0.0001 iter: 10 01:02:24 -6.15 -3.94 -527.944766 2 1 +0.0001 iter: 11 01:03:19 -6.65 -3.94 -527.944747 2 1 +0.0001 iter: 12 01:04:14 -6.73 -4.05 -527.944727 2 1 +0.0001 Converged after 12 iterations. Dipole moment: (-60.423173, -51.813987, -0.121257) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000077) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000005) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000002) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, -0.000018) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000003) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000000) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, 0.000003) 62 Ru ( 0.000000, 0.000000, 0.000002) 63 Ru ( 0.000000, 0.000000, 0.000006) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, 0.000015) 72 Ni ( 0.000000, 0.000000, 0.000023) 73 Ni ( 0.000000, 0.000000, 0.000025) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.141482 Potential: -551.487917 External: +0.000000 XC: -395.518530 Entropy (-ST): -0.422331 Local: +25.131403 -------------------------- Free energy: -528.155892 Extrapolated: -527.944727 Dipole-layer corrected work functions: 5.701635, 6.069518 eV Spin contamination: 0.000038 electrons Fermi level: -5.88558 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98303 0.29178 -5.98303 0.29178 0 344 -5.95581 0.26764 -5.95581 0.26764 0 345 -5.84275 0.09935 -5.84275 0.09935 0 346 -5.82402 0.07533 -5.82401 0.07532 1 343 -5.96351 0.27539 -5.96350 0.27538 1 344 -5.93555 0.24365 -5.93553 0.24363 1 345 -5.88460 0.16504 -5.88460 0.16504 1 346 -5.86115 0.12675 -5.86115 0.12674 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00262 0.03716 -0.36576 1 O -0.00410 0.02178 0.53784 2 O -0.46144 -0.00095 -0.69834 3 O 0.45631 -0.00364 -0.69503 4 O 0.00193 0.01070 -0.02466 5 O 0.00252 0.10718 0.29625 6 O 0.02532 0.00450 -0.04905 7 O -0.03126 0.00621 -0.04984 8 O -0.00116 0.02624 -0.01584 9 O -0.00806 0.01479 -0.00700 10 O -0.00205 0.01008 -0.00830 11 O 0.00222 0.00902 -0.00764 12 O -0.00052 0.03397 -0.04278 13 O -0.00531 0.02806 -0.00803 14 O -0.00652 -0.01782 -0.38332 15 O -0.00238 -0.03692 0.48858 16 O -0.46095 0.00201 -0.69909 17 O 0.46279 0.00340 -0.69993 18 O 0.00227 -0.00802 -0.01737 19 O -0.00856 -0.05082 0.42279 20 O -0.00942 -0.00537 -0.06228 21 O 0.01139 -0.01346 -0.05961 22 O -0.00860 0.01447 0.02536 23 O 0.00011 0.00416 0.00117 24 O -0.00470 -0.00632 -0.00555 25 O 0.00427 0.00074 -0.00874 26 O -0.01678 0.03180 -0.07280 27 O 0.02979 -0.00875 -0.01448 28 O 0.01252 0.02384 -0.01716 29 O -0.00581 -0.01690 -0.35018 30 O -0.00179 0.01997 0.61438 31 O -0.45391 -0.00281 -0.68976 32 O 0.45390 -0.00248 -0.68946 33 O 0.00517 -0.00912 -0.04342 34 O -0.01032 -0.00266 0.50159 35 O -0.02449 0.01269 -0.01019 36 O 0.02677 0.01486 -0.00972 37 O -0.00144 -0.01362 -0.00353 38 O -0.00276 -0.00202 0.02675 39 O 0.00299 0.00511 -0.00192 40 O -0.00074 0.00718 0.00388 41 O -0.00906 -0.00539 -0.01812 42 O 0.01493 -0.02600 0.00109 43 O -0.00429 0.00247 0.00230 44 O 0.00124 0.02988 1.41650 45 O -0.00504 -0.01239 1.44642 46 O 0.00139 -0.01813 1.37193 47 Ru -0.00075 0.01593 1.67017 48 Ru 0.00767 -0.05188 -2.39026 49 Ru 0.01050 0.00689 0.19530 50 Ru 0.01031 0.08289 -0.34687 51 Ru -0.00225 0.00192 0.00473 52 Ru -0.00486 0.00474 0.00155 53 Ru -0.01161 -0.01062 0.06719 54 Ru 0.01482 -0.05374 0.05722 55 Ru -0.00021 -0.00328 1.70813 56 Ru 0.00075 0.10971 -2.36392 57 Ru 0.00203 0.07763 0.20506 58 Ru 0.02139 0.01719 -0.29560 59 Ru 0.00055 -0.00709 -0.00169 60 Ru -0.00144 0.02442 0.01048 61 Ru -0.03361 0.01194 0.02927 62 Ru 0.00240 -0.01140 1.66380 63 Ru -0.00128 -0.05929 -2.33497 64 Ru 0.00710 -0.08393 0.27043 65 Ru 0.00557 -0.11859 -0.36661 66 Ru 0.00243 0.01788 0.00777 67 Ru -0.00476 -0.03506 -0.00181 68 O -0.00523 -0.00995 -0.00988 69 O -0.00955 0.00744 -0.06177 70 O 0.01599 -0.01480 -0.00560 71 Ni -0.00580 -0.00382 0.01535 72 Ni -0.00679 0.01977 0.02873 73 Ni -0.01386 -0.00386 -0.00089 74 O -0.23062 0.11133 0.19164 75 H 0.16295 -0.02266 -0.08683 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200441 0.007002 20.167923 ( 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 0.035465 -0.022217 23.334212 ( 0.0000, 0.0000, 0.0000) 9 O 3.193980 -0.001857 22.658878 ( 0.0000, 0.0000, 0.0000) 10 O 1.246945 1.565197 21.419575 ( 0.0000, 0.0000, 0.0000) 11 O 5.151940 1.565082 21.428474 ( 0.0000, 0.0000, 0.0000) 12 O 0.004858 0.025102 25.762450 ( 0.0000, 0.0000, 0.0000) 13 O 4.448743 1.507947 24.622603 ( 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 3.200565 3.118603 20.161412 ( 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 0.020610 3.082524 23.423336 ( 0.0000, 0.0000, 0.0000) 23 O 3.196818 3.087333 22.790419 ( 0.0000, 0.0000, 0.0000) 24 O 1.244519 4.645209 21.424404 ( 0.0000, 0.0000, 0.0000) 25 O 5.159880 4.647501 21.437521 ( 0.0000, 0.0000, 0.0000) 26 O -0.158131 3.142751 25.886010 ( 0.0000, 0.0000, 0.0000) 27 O 4.412633 4.789595 24.636078 ( 0.0000, 0.0000, 0.0000) 28 O 2.017945 4.776929 24.728723 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201083 6.213152 20.167801 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049000 6.239862 23.325459 ( 0.0000, 0.0000, 0.0000) 38 O 3.195545 6.222856 22.550485 ( 0.0000, 0.0000, 0.0000) 39 O 1.244400 7.778010 21.387493 ( 0.0000, 0.0000, 0.0000) 40 O 5.157957 7.774736 21.404209 ( 0.0000, 0.0000, 0.0000) 41 O 0.003901 6.282104 25.743349 ( 0.0000, 0.0000, 0.0000) 42 O 4.414040 7.811866 24.632771 ( 0.0000, 0.0000, 0.0000) 43 O 2.014492 7.808528 24.664098 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002202 0.001055 21.412545 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200267 1.564008 21.468680 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218682 -0.013992 24.977867 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026755 1.467285 24.617737 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003481 3.110150 21.451733 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201123 4.631371 21.446757 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227129 3.278784 24.827555 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002408 6.206110 21.443981 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197136 7.801323 21.434954 ( 0.0000, 0.0000, 0.0000) 68 O 3.326207 3.022357 26.496676 ( 0.0000, 0.0000, 0.0000) 69 O 3.232255 0.036331 26.656764 ( 0.0000, 0.0000, 0.0000) 70 O 1.982748 1.548846 24.684034 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018461 7.769421 24.585069 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.024299 4.761730 24.602837 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211936 6.301462 24.499454 ( 0.0000, 0.0000, 1.1000) 74 O 0.434610 3.091950 27.182598 ( 0.0000, 0.0000, 0.0000) 75 H -0.326213 3.379656 27.737423 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:06:44 -3.62 +inf -528.831593 3 1 +0.0001 iter: 2 01:07:39 -2.39 -2.14 -539.615123 3 1 +0.0001 iter: 3 01:08:33 -2.75 -1.60 -528.329107 4 1 +0.0001 iter: 4 01:09:28 -3.03 -2.35 -527.955472 3 1 +0.0001 iter: 5 01:10:23 -3.58 -3.19 -527.952700 3 1 +0.0001 iter: 6 01:11:18 -4.56 -3.32 -527.951558 3 1 +0.0002 iter: 7 01:12:12 -4.61 -3.31 -527.945529 3 1 +0.0002 iter: 8 01:13:07 -5.25 -3.91 -527.944950 2 1 +0.0002 iter: 9 01:14:02 -5.71 -4.08 -527.944902 2 1 +0.0000 iter: 10 01:14:57 -6.35 -4.18 -527.945041 2 1 +0.0000 Converged after 10 iterations. Dipole moment: (-60.389496, -51.872081, -0.121017) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000027) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000004) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, 0.000001) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000001) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000001) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000003) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, -0.000016) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000002) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 O ( 0.000000, 0.000000, -0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, 0.000011) 72 Ni ( 0.000000, 0.000000, 0.000018) 73 Ni ( 0.000000, 0.000000, 0.000022) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.198479 Potential: -551.497211 External: +0.000000 XC: -395.565372 Entropy (-ST): -0.422770 Local: +25.130448 -------------------------- Free energy: -528.156425 Extrapolated: -527.945041 Dipole-layer corrected work functions: 5.697877, 6.065033 eV Spin contamination: 0.000051 electrons Fermi level: -5.88146 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97845 0.29145 -5.97845 0.29145 0 344 -5.95255 0.26854 -5.95255 0.26855 0 345 -5.83870 0.09946 -5.83870 0.09946 0 346 -5.82034 0.07585 -5.82034 0.07584 1 343 -5.96015 0.27611 -5.96015 0.27611 1 344 -5.93006 0.24184 -5.93005 0.24183 1 345 -5.88066 0.16535 -5.88066 0.16534 1 346 -5.85690 0.12654 -5.85689 0.12653 Gap: 0.049 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00227 0.03799 -0.36256 1 O -0.00407 0.02159 0.53673 2 O -0.46074 -0.00090 -0.69153 3 O 0.45560 -0.00348 -0.68823 4 O 0.00146 0.00661 -0.02730 5 O 0.00321 0.10605 0.29453 6 O 0.02491 0.00486 -0.05273 7 O -0.03096 0.00645 -0.05283 8 O -0.00109 0.03124 -0.02311 9 O -0.00482 0.00623 -0.01552 10 O -0.00347 0.01195 -0.00916 11 O 0.00277 0.00953 -0.01011 12 O -0.00204 0.04404 -0.04105 13 O -0.00097 0.02522 -0.01548 14 O -0.00674 -0.01786 -0.37890 15 O -0.00243 -0.03718 0.48713 16 O -0.46011 0.00205 -0.69206 17 O 0.46197 0.00342 -0.69294 18 O 0.00256 -0.00346 -0.01149 19 O -0.00873 -0.05177 0.42603 20 O -0.00931 -0.00662 -0.06956 21 O 0.01105 -0.01454 -0.06657 22 O -0.00122 0.00764 0.01860 23 O -0.00356 0.02156 -0.01210 24 O -0.00211 -0.00611 -0.00236 25 O 0.00388 0.00409 -0.00621 26 O -0.00858 -0.00703 -0.11622 27 O 0.03518 0.01673 -0.01784 28 O 0.01277 0.05058 -0.01373 29 O -0.00562 -0.01744 -0.34648 30 O -0.00184 0.02022 0.61370 31 O -0.45338 -0.00295 -0.68278 32 O 0.45337 -0.00265 -0.68255 33 O 0.00368 -0.01029 -0.05260 34 O -0.00863 0.00132 0.50213 35 O -0.02505 0.01312 -0.01478 36 O 0.02711 0.01542 -0.01392 37 O -0.00207 -0.01696 0.00968 38 O -0.00327 -0.00064 0.03514 39 O 0.00597 -0.00002 -0.00101 40 O 0.00285 0.00102 0.00356 41 O -0.00687 0.01752 -0.04572 42 O 0.02658 -0.05350 -0.01289 43 O 0.00353 -0.01480 -0.01021 44 O 0.00139 0.02934 1.42091 45 O -0.00514 -0.01239 1.45363 46 O 0.00143 -0.01763 1.37560 47 Ru -0.00066 0.01616 1.68974 48 Ru 0.00771 -0.05101 -2.37334 49 Ru 0.01025 0.00608 0.18751 50 Ru 0.01057 0.08492 -0.35066 51 Ru -0.00125 0.00317 0.01130 52 Ru -0.00519 0.00626 0.00683 53 Ru -0.01247 -0.01011 0.06249 54 Ru 0.02726 -0.06884 0.04943 55 Ru -0.00023 -0.00343 1.72746 56 Ru 0.00075 0.10892 -2.34738 57 Ru 0.00205 0.07707 0.19678 58 Ru 0.02149 0.01612 -0.30005 59 Ru 0.00050 -0.00537 0.00489 60 Ru -0.00127 0.01887 0.00890 61 Ru -0.04534 0.00414 0.05209 62 Ru 0.00240 -0.01152 1.68357 63 Ru -0.00131 -0.05931 -2.31916 64 Ru 0.00675 -0.08195 0.25517 65 Ru 0.00599 -0.11923 -0.36806 66 Ru 0.00523 0.01885 0.00362 67 Ru -0.00529 -0.02981 -0.00597 68 O -0.02347 -0.00527 -0.03187 69 O -0.00471 0.00502 -0.06572 70 O 0.01219 -0.02156 -0.00505 71 Ni -0.00509 -0.00955 0.01964 72 Ni 0.00300 0.03123 0.02761 73 Ni -0.01610 0.00068 -0.00914 74 O -0.16461 0.09254 0.12022 75 H 0.11956 0.00989 -0.06337 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OOi O O ONi O Ni O O O O Ru ORu OO ORu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O ORu Ru O O Ru O Ru O O O Ru O Ru O 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 3.200890 0.006325 20.157420 ( 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 0.033664 -0.013367 23.328421 ( 0.0000, 0.0000, 0.0000) 9 O 3.192366 -0.001014 22.650106 ( 0.0000, 0.0000, 0.0000) 10 O 1.246675 1.570150 21.412015 ( 0.0000, 0.0000, 0.0000) 11 O 5.151886 1.568957 21.420971 ( 0.0000, 0.0000, 0.0000) 12 O 0.002537 0.035895 25.757101 ( 0.0000, 0.0000, 0.0000) 13 O 4.436708 1.521941 24.621829 ( 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 3.200884 3.118592 20.155996 ( 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 0.017116 3.087305 23.422713 ( 0.0000, 0.0000, 0.0000) 23 O 3.194509 3.098657 22.786445 ( 0.0000, 0.0000, 0.0000) 24 O 1.242416 4.642427 21.421340 ( 0.0000, 0.0000, 0.0000) 25 O 5.162138 4.647895 21.431971 ( 0.0000, 0.0000, 0.0000) 26 O -0.161262 3.150830 25.860561 ( 0.0000, 0.0000, 0.0000) 27 O 4.419082 4.787499 24.632390 ( 0.0000, 0.0000, 0.0000) 28 O 2.020058 4.794202 24.722828 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199904 6.212243 20.152993 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049025 6.232399 23.309549 ( 0.0000, 0.0000, 0.0000) 38 O 3.193772 6.222380 22.544490 ( 0.0000, 0.0000, 0.0000) 39 O 1.245761 7.780291 21.387479 ( 0.0000, 0.0000, 0.0000) 40 O 5.157695 7.776399 21.405289 ( 0.0000, 0.0000, 0.0000) 41 O -0.001489 6.292890 25.739202 ( 0.0000, 0.0000, 0.0000) 42 O 4.413793 7.794662 24.628848 ( 0.0000, 0.0000, 0.0000) 43 O 2.019385 7.810797 24.663995 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002867 0.001673 21.405590 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199542 1.567256 21.464522 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219098 -0.020828 24.972740 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026659 1.465107 24.623384 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002765 3.107760 21.449456 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200932 4.639064 21.449150 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.228986 3.291578 24.823094 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002733 6.205851 21.448693 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197223 7.795016 21.434400 ( 0.0000, 0.0000, 0.0000) 68 O 3.320404 3.016433 26.497076 ( 0.0000, 0.0000, 0.0000) 69 O 3.230273 0.041085 26.648588 ( 0.0000, 0.0000, 0.0000) 70 O 1.994515 1.535902 24.684735 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016766 7.784300 24.573116 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.017045 4.759106 24.595937 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.214552 6.293194 24.492255 ( 0.0000, 0.0000, 1.1000) 74 O 0.414933 3.103515 27.171687 ( 0.0000, 0.0000, 0.0000) 75 H -0.301549 3.396178 27.710615 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:17:27 -1.79 +inf -528.840061 4 1 +0.0000 iter: 2 01:18:21 -2.22 -2.11 -536.780994 4 1 +0.0000 iter: 3 01:19:16 -2.67 -1.66 -528.306400 4 1 +0.0000 iter: 4 01:20:11 -2.94 -2.30 -527.949216 3 1 +0.0001 iter: 5 01:21:06 -3.77 -2.79 -527.933484 3 1 +0.0001 iter: 6 01:22:00 -3.64 -2.78 -527.909226 3 1 +0.0001 iter: 7 01:22:55 -4.12 -2.84 -527.890742 2 1 +0.0001 iter: 8 01:23:50 -4.22 -3.04 -527.894173 3 1 +0.0001 iter: 9 01:24:45 -4.27 -2.94 -527.882414 3 1 +0.0001 iter: 10 01:25:39 -4.50 -3.13 -527.880875 3 1 +0.0001 iter: 11 01:26:34 -4.56 -3.14 -527.880878 3 1 +0.0000 iter: 12 01:27:29 -4.73 -3.11 -527.877178 3 1 +0.0000 iter: 13 01:28:24 -4.74 -3.27 -527.875736 2 1 +0.0001 iter: 14 01:29:19 -4.67 -3.36 -527.874833 3 1 -0.0000 iter: 15 01:30:13 -4.61 -3.46 -527.874778 2 1 -0.0000 iter: 16 01:31:08 -5.03 -3.41 -527.875036 2 1 -0.0000 iter: 17 01:32:03 -5.08 -3.41 -527.873845 2 1 -0.0001 iter: 18 01:32:58 -4.81 -3.58 -527.873635 2 1 -0.0000 iter: 19 01:33:52 -4.92 -3.64 -527.874050 2 1 -0.0000 iter: 20 01:34:47 -5.40 -3.49 -527.873902 2 1 +0.0000 iter: 21 01:35:42 -5.38 -3.61 -527.873421 2 1 -0.0000 iter: 22 01:36:37 -5.46 -3.68 -527.873335 2 1 -0.0000 iter: 23 01:37:31 -5.71 -3.70 -527.873316 2 1 +0.0000 iter: 24 01:38:26 -6.06 -3.67 -527.873891 2 1 +0.0000 iter: 25 01:39:21 -6.02 -3.60 -527.873151 2 1 +0.0000 iter: 26 01:40:15 -5.92 -3.75 -527.873063 2 1 +0.0000 iter: 27 01:41:10 -6.09 -3.80 -527.872965 2 1 +0.0000 iter: 28 01:42:05 -5.88 -3.83 -527.873611 2 1 +0.0000 iter: 29 01:43:00 -6.28 -3.64 -527.872859 2 1 -0.0000 iter: 30 01:43:54 -6.16 -3.90 -527.872799 2 1 -0.0000 iter: 31 01:44:49 -5.72 -3.98 -527.872747 2 1 -0.0000 iter: 32 01:45:44 -5.49 -3.99 -527.873082 2 1 -0.0000 iter: 33 01:46:39 -5.61 -3.77 -527.872930 2 1 -0.0000 iter: 34 01:47:33 -5.52 -3.71 -527.872638 2 1 -0.0000 iter: 35 01:48:28 -5.64 -4.02 -527.872625 2 1 -0.0000 iter: 36 01:49:23 -5.73 -4.03 -527.872650 2 1 -0.0000 iter: 37 01:50:18 -5.98 -4.02 -527.872910 2 1 -0.0000 iter: 38 01:51:12 -6.31 -3.71 -527.872545 2 1 -0.0000 iter: 39 01:52:07 -6.88 -4.21 -527.872543 2 1 -0.0000 Converged after 39 iterations. Dipole moment: (-59.556402, -53.337497, -0.126781) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000004) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000003) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000004) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000010) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, -0.000001) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, 0.000004) 63 Ru ( 0.000000, 0.000000, -0.000002) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, 0.000004) 72 Ni ( 0.000000, 0.000000, -0.000003) 73 Ni ( 0.000000, 0.000000, -0.000003) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +398.191679 Potential: -554.537052 External: +0.000000 XC: -396.404354 Entropy (-ST): -0.422299 Local: +25.088333 -------------------------- Free energy: -528.083692 Extrapolated: -527.872543 Dipole-layer corrected work functions: 5.701226, 6.085870 eV Spin contamination: 0.000028 electrons Fermi level: -5.89355 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98788 0.28946 -5.98788 0.28946 0 344 -5.96171 0.26543 -5.96171 0.26543 0 345 -5.85224 0.10148 -5.85224 0.10148 0 346 -5.83355 0.07716 -5.83355 0.07716 1 343 -5.96968 0.27364 -5.96968 0.27364 1 344 -5.94455 0.24500 -5.94456 0.24500 1 345 -5.89084 0.16216 -5.89084 0.16216 1 346 -5.86892 0.12643 -5.86892 0.12643 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00223 0.04196 -0.36689 1 O -0.00435 0.02289 0.53023 2 O -0.46023 -0.00127 -0.69521 3 O 0.45455 -0.00407 -0.69178 4 O -0.01831 -0.02850 0.26103 5 O 0.00478 0.09872 0.25305 6 O 0.02940 0.00790 -0.05693 7 O -0.03532 0.01010 -0.05587 8 O 0.00597 -0.08407 0.03228 9 O 0.02805 -0.03120 0.07761 10 O 0.02031 -0.08735 0.05178 11 O -0.03917 -0.06709 0.04574 12 O -0.01113 -0.18320 0.13981 13 O 0.28156 -0.14080 -0.03480 14 O -0.00618 -0.02164 -0.37735 15 O -0.00242 -0.04010 0.47999 16 O -0.45885 0.00293 -0.69543 17 O 0.46017 0.00378 -0.69647 18 O -0.00795 0.05363 0.13806 19 O -0.00716 -0.06043 0.39764 20 O 0.00211 -0.01057 -0.07778 21 O 0.00008 -0.01972 -0.07527 22 O 0.05419 -0.12572 0.02094 23 O 0.02413 -0.01743 0.02911 24 O 0.05690 0.04804 0.03625 25 O -0.07689 -0.00837 0.05782 26 O -0.04837 -0.01932 0.33155 27 O -0.07328 0.05874 -0.00382 28 O -0.07170 -0.19507 0.02566 29 O -0.00607 -0.01905 -0.34137 30 O -0.00138 0.01864 0.60897 31 O -0.45021 -0.00279 -0.68645 32 O 0.45069 -0.00259 -0.68625 33 O -0.00117 0.01204 0.31537 34 O -0.00507 0.01530 0.51014 35 O -0.01414 0.01472 -0.02217 36 O 0.01621 0.01753 -0.02193 37 O -0.00850 0.16950 0.39134 38 O 0.00843 0.01739 0.08188 39 O -0.01024 -0.04321 0.00713 40 O 0.00421 -0.03478 -0.01017 41 O 0.00881 -0.04957 -0.10841 42 O 0.07715 0.18885 0.00475 43 O -0.12164 -0.07670 -0.06282 44 O 0.00137 0.03275 1.39499 45 O -0.00482 -0.01226 1.42964 46 O 0.00135 -0.02086 1.34898 47 Ru -0.00086 0.01699 1.69328 48 Ru 0.00801 -0.05699 -2.40017 49 Ru 0.01297 0.00810 0.15860 50 Ru 0.00965 0.09999 -0.36219 51 Ru -0.01205 0.05066 0.02650 52 Ru 0.00262 -0.02327 -0.05762 53 Ru -0.01041 0.14508 0.01287 54 Ru 0.00655 0.26813 -0.24341 55 Ru -0.00025 -0.00393 1.73138 56 Ru 0.00097 0.11477 -2.37869 57 Ru 0.00185 0.07949 0.19299 58 Ru 0.01936 0.03445 -0.30015 59 Ru -0.00643 0.11830 -0.00868 60 Ru -0.00776 -0.22941 -0.21870 61 Ru -0.00032 -0.30854 0.30788 62 Ru 0.00271 -0.01220 1.68274 63 Ru -0.00166 -0.05825 -2.34883 64 Ru 0.00422 -0.08402 0.16546 65 Ru 0.00653 -0.15108 -0.37756 66 Ru -0.00133 -0.01316 -0.26144 67 Ru -0.01084 0.26513 -0.21248 68 O 0.00513 0.14327 -0.29735 69 O 0.04560 -0.03928 0.06790 70 O -0.30698 0.11849 -0.04396 71 Ni 0.00017 -0.32335 0.13548 72 Ni 0.12415 0.18925 0.00405 73 Ni -0.01492 0.17213 0.03894 74 O 1.64606 -0.62264 -1.12160 75 H -1.64582 0.65976 1.05296 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200491 0.006957 20.167015 ( 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 0.035399 -0.021107 23.333552 ( 0.0000, 0.0000, 0.0000) 9 O 3.193890 -0.001846 22.657728 ( 0.0000, 0.0000, 0.0000) 10 O 1.246866 1.565775 21.418829 ( 0.0000, 0.0000, 0.0000) 11 O 5.152041 1.565520 21.427716 ( 0.0000, 0.0000, 0.0000) 12 O 0.004493 0.026760 25.762111 ( 0.0000, 0.0000, 0.0000) 13 O 4.447749 1.509545 24.622552 ( 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 3.200635 3.118654 20.161043 ( 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 0.020387 3.082920 23.423787 ( 0.0000, 0.0000, 0.0000) 23 O 3.196533 3.088849 22.790075 ( 0.0000, 0.0000, 0.0000) 24 O 1.244347 4.644948 21.424120 ( 0.0000, 0.0000, 0.0000) 25 O 5.160137 4.647622 21.436993 ( 0.0000, 0.0000, 0.0000) 26 O -0.159383 3.143188 25.882454 ( 0.0000, 0.0000, 0.0000) 27 O 4.413664 4.789914 24.635863 ( 0.0000, 0.0000, 0.0000) 28 O 2.018150 4.779343 24.728642 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201007 6.213028 20.166121 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049022 6.239234 23.324048 ( 0.0000, 0.0000, 0.0000) 38 O 3.195316 6.222901 22.550258 ( 0.0000, 0.0000, 0.0000) 39 O 1.244629 7.778189 21.387624 ( 0.0000, 0.0000, 0.0000) 40 O 5.158037 7.774856 21.404459 ( 0.0000, 0.0000, 0.0000) 41 O 0.003297 6.283667 25.742418 ( 0.0000, 0.0000, 0.0000) 42 O 4.414512 7.809755 24.632069 ( 0.0000, 0.0000, 0.0000) 43 O 2.014920 7.808385 24.663807 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002296 0.001299 21.412511 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200159 1.564379 21.468465 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218675 -0.014457 24.977880 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026971 1.467071 24.618267 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003383 3.110096 21.451854 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201115 4.631993 21.446649 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226961 3.279496 24.827851 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002553 6.206319 21.444349 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197076 7.800849 21.434260 ( 0.0000, 0.0000, 0.0000) 68 O 3.325240 3.022018 26.495963 ( 0.0000, 0.0000, 0.0000) 69 O 3.232152 0.036701 26.655650 ( 0.0000, 0.0000, 0.0000) 70 O 1.983832 1.547472 24.684315 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018263 7.770644 24.584407 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.023792 4.761832 24.602478 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212038 6.301016 24.498915 ( 0.0000, 0.0000, 1.1000) 74 O 0.433190 3.094110 27.180201 ( 0.0000, 0.0000, 0.0000) 75 H -0.325670 3.384279 27.736024 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 01:54:38 -1.84 +inf -528.984760 4 1 -0.0000 iter: 2 01:55:32 -2.11 -2.11 -540.716748 2 1 -0.0000 iter: 3 01:56:27 -2.56 -1.59 -528.351210 4 1 -0.0000 iter: 4 01:57:22 -2.88 -2.34 -528.014421 3 1 -0.0000 iter: 5 01:58:16 -3.60 -2.79 -527.999431 2 1 -0.0000 iter: 6 01:59:11 -3.92 -2.88 -527.991041 3 1 -0.0000 iter: 7 02:00:06 -4.01 -2.81 -528.027221 3 1 -0.0000 iter: 8 02:01:01 -4.09 -2.67 -527.960793 3 1 -0.0000 iter: 9 02:01:55 -4.02 -3.07 -527.963312 3 1 -0.0000 iter: 10 02:02:50 -4.72 -2.96 -527.956309 3 1 -0.0000 iter: 11 02:03:45 -4.41 -3.15 -527.954040 3 1 -0.0000 iter: 12 02:04:39 -4.53 -3.11 -527.949616 2 1 -0.0000 iter: 13 02:05:34 -4.64 -3.32 -527.948517 2 1 -0.0000 iter: 14 02:06:29 -4.76 -3.37 -527.947383 3 1 -0.0001 iter: 15 02:07:23 -5.05 -3.45 -527.949053 3 1 -0.0001 iter: 16 02:08:18 -4.79 -3.27 -527.946908 2 1 -0.0001 iter: 17 02:09:13 -4.69 -3.48 -527.946060 2 1 -0.0001 iter: 18 02:10:07 -4.83 -3.61 -527.946386 2 1 -0.0001 iter: 19 02:11:02 -5.01 -3.57 -527.945706 2 1 -0.0001 iter: 20 02:11:57 -5.58 -3.76 -527.945817 2 1 -0.0001 iter: 21 02:12:51 -5.60 -3.75 -527.945780 2 1 -0.0001 iter: 22 02:13:46 -5.50 -3.86 -527.945861 2 1 -0.0001 iter: 23 02:14:41 -5.78 -3.84 -527.945804 2 1 -0.0000 iter: 24 02:15:35 -6.12 -3.81 -527.945959 2 1 -0.0001 iter: 25 02:16:30 -6.37 -3.80 -527.945841 2 1 -0.0000 iter: 26 02:17:25 -6.30 -3.88 -527.945796 2 1 -0.0001 iter: 27 02:18:19 -6.01 -3.90 -527.945637 2 1 -0.0000 iter: 28 02:19:14 -6.56 -4.02 -527.945672 2 1 -0.0001 Converged after 28 iterations. Dipole moment: (-60.296605, -52.094065, -0.119970) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000090) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, -0.000001) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, -0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, -0.000006) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, 0.000006) 53 Ru ( 0.000000, 0.000000, -0.000006) 54 Ru ( 0.000000, 0.000000, -0.000006) 55 Ru ( 0.000000, 0.000000, 0.000003) 56 Ru ( 0.000000, 0.000000, 0.000007) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000007) 61 Ru ( 0.000000, 0.000000, -0.000007) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000020) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000004) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000011) 72 Ni ( 0.000000, 0.000000, -0.000024) 73 Ni ( 0.000000, 0.000000, -0.000075) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.150272 Potential: -551.415550 External: +0.000000 XC: -395.586341 Entropy (-ST): -0.422664 Local: +25.117280 -------------------------- Free energy: -528.157004 Extrapolated: -527.945672 Dipole-layer corrected work functions: 5.701361, 6.065339 eV Spin contamination: 0.000077 electrons Fermi level: -5.88335 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98144 0.29224 -5.98144 0.29224 0 344 -5.95188 0.26582 -5.95187 0.26581 0 345 -5.84116 0.10025 -5.84116 0.10025 0 346 -5.82193 0.07549 -5.82194 0.07550 1 343 -5.95968 0.27383 -5.95967 0.27383 1 344 -5.93455 0.24525 -5.93458 0.24529 1 345 -5.88120 0.16308 -5.88120 0.16308 1 346 -5.85909 0.12701 -5.85910 0.12702 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00203 0.04009 -0.36438 1 O -0.00405 0.02161 0.53747 2 O -0.45925 -0.00110 -0.69286 3 O 0.45404 -0.00367 -0.68954 4 O 0.00135 0.01531 -0.05427 5 O 0.00379 0.10397 0.31707 6 O 0.02479 0.00535 -0.05159 7 O -0.03106 0.00705 -0.05175 8 O -0.00502 -0.01309 0.02226 9 O -0.00434 0.00567 -0.00356 10 O -0.00035 0.02390 -0.01094 11 O -0.00216 0.02146 -0.01358 12 O -0.00442 0.05184 -0.05080 13 O -0.01911 0.04420 -0.01951 14 O -0.00589 -0.01989 -0.37865 15 O -0.00238 -0.03716 0.48948 16 O -0.45859 0.00228 -0.69376 17 O 0.46037 0.00370 -0.69470 18 O 0.00164 -0.02797 -0.02892 19 O -0.00877 -0.05042 0.43410 20 O -0.00828 -0.00670 -0.06738 21 O 0.01028 -0.01466 -0.06462 22 O -0.00917 0.04820 0.03419 23 O -0.00826 0.04166 0.00310 24 O -0.00242 0.00033 -0.00447 25 O 0.00507 0.01319 -0.01314 26 O -0.06942 0.03854 -0.05757 27 O 0.00874 -0.05090 -0.01552 28 O 0.07275 0.04263 -0.02223 29 O -0.00587 -0.01740 -0.34464 30 O -0.00186 0.02000 0.61294 31 O -0.45154 -0.00293 -0.68472 32 O 0.45155 -0.00265 -0.68458 33 O -0.00106 -0.00504 -0.05974 34 O -0.00772 0.00083 0.48599 35 O -0.02482 0.01335 -0.01325 36 O 0.02697 0.01537 -0.01248 37 O -0.00953 -0.03266 -0.07023 38 O -0.00356 -0.01096 -0.03306 39 O 0.00975 0.01096 -0.00212 40 O -0.00466 0.00983 0.00329 41 O -0.01170 0.00352 0.03014 42 O 0.01784 -0.03252 -0.02079 43 O 0.01890 0.07014 -0.00071 44 O 0.00157 0.03003 1.38639 45 O -0.00528 -0.01217 1.41836 46 O 0.00142 -0.01861 1.34041 47 Ru -0.00077 0.01638 1.69324 48 Ru 0.00781 -0.05343 -2.39591 49 Ru 0.01128 0.00840 0.20116 50 Ru 0.01080 0.08588 -0.34916 51 Ru -0.00409 -0.00887 -0.01519 52 Ru -0.00456 0.00909 -0.00544 53 Ru -0.06253 0.01646 0.02858 54 Ru 0.01274 -0.04687 0.03937 55 Ru -0.00029 -0.00332 1.73085 56 Ru 0.00081 0.11063 -2.37113 57 Ru 0.00216 0.07440 0.20376 58 Ru 0.02094 0.01909 -0.29734 59 Ru 0.00411 0.00945 -0.00815 60 Ru -0.00387 0.00780 0.02316 61 Ru 0.02149 -0.00085 -0.02688 62 Ru 0.00243 -0.01185 1.68645 63 Ru -0.00126 -0.05861 -2.34208 64 Ru 0.00636 -0.08300 0.26772 65 Ru 0.00587 -0.12336 -0.36723 66 Ru -0.00078 -0.00409 0.02276 67 Ru -0.00482 -0.01736 0.00287 68 O -0.00800 -0.02356 0.03359 69 O -0.00528 0.01321 -0.03518 70 O 0.02495 -0.07521 -0.01244 71 Ni -0.00922 0.01118 0.01285 72 Ni -0.01518 -0.00863 0.00283 73 Ni -0.00564 -0.00555 -0.01292 74 O -0.37073 0.26216 0.32092 75 H 0.09698 0.01474 -0.06761 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200497 0.006941 20.165790 ( 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 0.035064 -0.020396 23.333169 ( 0.0000, 0.0000, 0.0000) 9 O 3.193532 -0.001735 22.657374 ( 0.0000, 0.0000, 0.0000) 10 O 1.246911 1.566376 21.417848 ( 0.0000, 0.0000, 0.0000) 11 O 5.151945 1.565972 21.426717 ( 0.0000, 0.0000, 0.0000) 12 O 0.004313 0.027672 25.760916 ( 0.0000, 0.0000, 0.0000) 13 O 4.446631 1.511445 24.622120 ( 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 3.200655 3.118438 20.160537 ( 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 0.019901 3.083802 23.424310 ( 0.0000, 0.0000, 0.0000) 23 O 3.196207 3.090428 22.789605 ( 0.0000, 0.0000, 0.0000) 24 O 1.244116 4.644720 21.423808 ( 0.0000, 0.0000, 0.0000) 25 O 5.160295 4.647773 21.436285 ( 0.0000, 0.0000, 0.0000) 26 O -0.159531 3.143888 25.880024 ( 0.0000, 0.0000, 0.0000) 27 O 4.414298 4.789125 24.634963 ( 0.0000, 0.0000, 0.0000) 28 O 2.019072 4.781494 24.727454 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200873 6.212953 20.164573 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048927 6.238518 23.321582 ( 0.0000, 0.0000, 0.0000) 38 O 3.195104 6.222675 22.549479 ( 0.0000, 0.0000, 0.0000) 39 O 1.244917 7.778361 21.387475 ( 0.0000, 0.0000, 0.0000) 40 O 5.157882 7.775066 21.404437 ( 0.0000, 0.0000, 0.0000) 41 O 0.002643 6.284433 25.742449 ( 0.0000, 0.0000, 0.0000) 42 O 4.414511 7.807733 24.631448 ( 0.0000, 0.0000, 0.0000) 43 O 2.015255 7.809322 24.663589 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002259 0.001371 21.411286 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199960 1.564884 21.467749 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218118 -0.015018 24.977386 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027309 1.466308 24.619023 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003313 3.110065 21.451380 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201016 4.632780 21.446902 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.227030 3.280572 24.827210 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002614 6.206269 21.444812 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196989 7.800101 21.433888 ( 0.0000, 0.0000, 0.0000) 68 O 3.324592 3.021322 26.496376 ( 0.0000, 0.0000, 0.0000) 69 O 3.231829 0.037363 26.654655 ( 0.0000, 0.0000, 0.0000) 70 O 1.984893 1.545533 24.684005 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018004 7.772117 24.583270 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.023068 4.761844 24.601824 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212173 6.300216 24.497896 ( 0.0000, 0.0000, 1.1000) 74 O 0.429816 3.095843 27.179863 ( 0.0000, 0.0000, 0.0000) 75 H -0.323845 3.386010 27.733698 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:21:44 -3.26 +inf -529.169746 3 1 -0.0001 iter: 2 02:22:39 -2.28 -2.07 -546.672625 4 1 -0.0001 iter: 3 02:23:34 -2.36 -1.46 -528.390182 4 1 -0.0001 iter: 4 02:24:28 -3.52 -2.33 -527.994973 3 1 -0.0001 iter: 5 02:25:23 -4.26 -2.83 -527.972108 3 1 -0.0002 iter: 6 02:26:18 -4.27 -3.01 -527.952780 3 1 -0.0002 iter: 7 02:27:12 -4.24 -3.30 -527.953999 2 1 -0.0003 iter: 8 02:28:07 -4.81 -3.19 -527.949790 3 1 -0.0002 iter: 9 02:29:01 -5.15 -3.30 -527.945404 2 1 -0.0001 iter: 10 02:29:56 -5.36 -3.70 -527.945146 2 1 -0.0001 iter: 11 02:30:51 -5.76 -3.77 -527.945063 2 1 -0.0001 iter: 12 02:31:45 -6.15 -3.82 -527.946011 2 1 -0.0002 iter: 13 02:32:40 -5.93 -3.59 -527.944958 2 1 -0.0001 iter: 14 02:33:35 -5.85 -3.95 -527.944877 2 1 -0.0001 iter: 15 02:34:29 -6.10 -4.03 -527.944775 2 1 -0.0001 Converged after 15 iterations. Dipole moment: (-60.219646, -52.248256, -0.119356) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000090) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, -0.000003) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000003) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, -0.000005) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, 0.000009) 53 Ru ( 0.000000, 0.000000, -0.000005) 54 Ru ( 0.000000, 0.000000, -0.000002) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000014) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, 0.000020) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000007) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000013) 72 Ni ( 0.000000, 0.000000, -0.000022) 73 Ni ( 0.000000, 0.000000, -0.000086) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.479566 Potential: -552.596150 External: +0.000000 XC: -395.745023 Entropy (-ST): -0.422205 Local: +25.127935 -------------------------- Free energy: -528.155877 Extrapolated: -527.944775 Dipole-layer corrected work functions: 5.700494, 6.062611 eV Spin contamination: 0.000091 electrons Fermi level: -5.88155 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97854 0.29144 -5.97854 0.29144 0 344 -5.95123 0.26706 -5.95123 0.26705 0 345 -5.83902 0.09976 -5.83902 0.09976 0 346 -5.82020 0.07557 -5.82021 0.07558 1 343 -5.95898 0.27490 -5.95897 0.27489 1 344 -5.93151 0.24363 -5.93154 0.24367 1 345 -5.88021 0.16443 -5.88021 0.16443 1 346 -5.85716 0.12680 -5.85717 0.12681 Gap: 0.051 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00261 0.03992 -0.35809 1 O -0.00415 0.02165 0.53774 2 O -0.46035 -0.00098 -0.69336 3 O 0.45511 -0.00367 -0.68995 4 O -0.00209 0.00224 0.01902 5 O 0.00431 0.10397 0.29940 6 O 0.02592 0.00567 -0.05394 7 O -0.03198 0.00745 -0.05406 8 O -0.01004 0.00760 -0.00263 9 O 0.00437 0.00099 0.00772 10 O 0.00495 -0.00221 0.00845 11 O -0.01112 -0.00054 0.00243 12 O -0.01805 -0.01602 -0.01618 13 O 0.04011 0.00010 -0.02995 14 O -0.00533 -0.01932 -0.37320 15 O -0.00249 -0.03761 0.49005 16 O -0.45954 0.00226 -0.69382 17 O 0.46119 0.00354 -0.69479 18 O 0.00006 -0.00048 0.01109 19 O -0.00855 -0.05016 0.42671 20 O -0.00768 -0.00848 -0.06870 21 O 0.00954 -0.01674 -0.06588 22 O 0.01247 -0.00266 0.02014 23 O -0.00198 0.02761 -0.01183 24 O 0.00903 0.00368 -0.00479 25 O -0.01319 0.00168 -0.00430 26 O -0.00015 -0.00215 0.01455 27 O -0.00212 -0.00777 -0.00200 28 O 0.00587 -0.01543 0.00100 29 O -0.00590 -0.01702 -0.34108 30 O -0.00182 0.01992 0.61484 31 O -0.45211 -0.00284 -0.68510 32 O 0.45221 -0.00256 -0.68489 33 O -0.00099 -0.00354 0.01378 34 O -0.00723 0.00481 0.50774 35 O -0.02306 0.01397 -0.01541 36 O 0.02505 0.01636 -0.01506 37 O -0.00695 0.02733 0.09516 38 O 0.00117 -0.00129 0.01696 39 O 0.00543 -0.00259 -0.00578 40 O -0.00102 0.00313 -0.00350 41 O -0.00261 -0.00660 -0.06862 42 O 0.01902 -0.00689 0.00722 43 O -0.01743 -0.00001 -0.00022 44 O 0.00142 0.03026 1.40096 45 O -0.00504 -0.01237 1.43269 46 O 0.00146 -0.01848 1.35568 47 Ru -0.00070 0.01625 1.68282 48 Ru 0.00778 -0.05278 -2.38674 49 Ru 0.01111 0.00678 0.18074 50 Ru 0.01052 0.08774 -0.34367 51 Ru -0.00427 0.00450 0.02114 52 Ru 0.00412 -0.01435 0.00493 53 Ru 0.03538 -0.00522 0.00494 54 Ru -0.00294 0.04407 -0.03411 55 Ru -0.00044 -0.00342 1.72199 56 Ru 0.00088 0.11026 -2.36135 57 Ru 0.00227 0.07897 0.19640 58 Ru 0.02063 0.01747 -0.28940 59 Ru -0.00305 0.01434 0.00700 60 Ru 0.00159 -0.03092 -0.04207 61 Ru -0.02618 -0.02433 0.07427 62 Ru 0.00250 -0.01178 1.67632 63 Ru -0.00126 -0.05873 -2.33326 64 Ru 0.00670 -0.08339 0.23817 65 Ru 0.00607 -0.12366 -0.35911 66 Ru -0.00073 0.01514 -0.06832 67 Ru 0.00152 0.03710 -0.02916 68 O -0.02240 0.01483 -0.03355 69 O 0.01187 -0.00321 0.00424 70 O -0.04771 -0.00556 -0.02422 71 Ni -0.00744 -0.07553 0.02459 72 Ni 0.02789 0.05043 0.01595 73 Ni -0.00353 0.02968 -0.00021 74 O 0.03103 0.00249 -0.05237 75 H -0.08550 0.09184 0.03838 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200463 0.006961 20.166140 ( 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 0.034952 -0.020511 23.333251 ( 0.0000, 0.0000, 0.0000) 9 O 3.193581 -0.001723 22.657810 ( 0.0000, 0.0000, 0.0000) 10 O 1.246979 1.566300 21.418057 ( 0.0000, 0.0000, 0.0000) 11 O 5.151852 1.565892 21.426860 ( 0.0000, 0.0000, 0.0000) 12 O 0.004204 0.027232 25.760781 ( 0.0000, 0.0000, 0.0000) 13 O 4.447083 1.511333 24.621803 ( 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 3.200637 3.118391 20.160783 ( 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 0.020079 3.083768 23.424612 ( 0.0000, 0.0000, 0.0000) 23 O 3.196184 3.090511 22.789544 ( 0.0000, 0.0000, 0.0000) 24 O 1.244225 4.644817 21.423802 ( 0.0000, 0.0000, 0.0000) 25 O 5.160130 4.647810 21.436296 ( 0.0000, 0.0000, 0.0000) 26 O -0.159534 3.143688 25.880474 ( 0.0000, 0.0000, 0.0000) 27 O 4.414113 4.788918 24.634920 ( 0.0000, 0.0000, 0.0000) 28 O 2.019219 4.781080 24.727504 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200859 6.213007 20.164997 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048876 6.238965 23.322365 ( 0.0000, 0.0000, 0.0000) 38 O 3.195168 6.222641 22.549688 ( 0.0000, 0.0000, 0.0000) 39 O 1.244970 7.778283 21.387370 ( 0.0000, 0.0000, 0.0000) 40 O 5.157855 7.775094 21.404320 ( 0.0000, 0.0000, 0.0000) 41 O 0.002725 6.284056 25.742165 ( 0.0000, 0.0000, 0.0000) 42 O 4.414594 7.807991 24.631537 ( 0.0000, 0.0000, 0.0000) 43 O 2.014967 7.809503 24.663576 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002235 0.001339 21.411445 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200019 1.564650 21.467904 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218490 -0.015056 24.977388 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027350 1.466594 24.618685 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003279 3.110247 21.451591 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201055 4.632609 21.446599 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226651 3.280411 24.827684 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002632 6.206455 21.444172 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197021 7.800381 21.433726 ( 0.0000, 0.0000, 0.0000) 68 O 3.324498 3.021557 26.496486 ( 0.0000, 0.0000, 0.0000) 69 O 3.231967 0.037258 26.655051 ( 0.0000, 0.0000, 0.0000) 70 O 1.984308 1.545659 24.683723 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.018000 7.771426 24.583593 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.023519 4.762251 24.602119 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.212100 6.300561 24.498067 ( 0.0000, 0.0000, 1.1000) 74 O 0.430051 3.095681 27.180232 ( 0.0000, 0.0000, 0.0000) 75 H -0.324759 3.386356 27.734233 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:37:00 -3.60 +inf -528.781096 3 1 -0.0001 iter: 2 02:37:55 -2.41 -2.15 -539.028736 3 1 -0.0002 iter: 3 02:38:49 -2.79 -1.61 -528.342442 4 1 -0.0001 iter: 4 02:39:44 -3.03 -2.34 -527.953781 3 1 -0.0002 iter: 5 02:40:39 -3.58 -3.22 -527.953056 3 1 -0.0002 iter: 6 02:41:34 -4.60 -3.28 -527.949561 3 1 -0.0003 iter: 7 02:42:29 -4.70 -3.42 -527.946002 2 1 -0.0002 iter: 8 02:43:24 -5.22 -3.80 -527.945229 2 1 -0.0001 iter: 9 02:44:18 -5.66 -3.96 -527.945146 2 1 -0.0001 iter: 10 02:45:13 -6.15 -4.07 -527.945232 2 1 -0.0001 Converged after 10 iterations. Dipole moment: (-60.230743, -52.197939, -0.120173) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000047) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000002) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000001) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000005) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, 0.000000) 52 Ru ( 0.000000, 0.000000, 0.000009) 53 Ru ( 0.000000, 0.000000, -0.000002) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000009) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000002) 60 Ru ( 0.000000, 0.000000, 0.000014) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000004) 63 Ru ( 0.000000, 0.000000, 0.000023) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000007) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000008) 72 Ni ( 0.000000, 0.000000, -0.000010) 73 Ni ( 0.000000, 0.000000, -0.000071) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.628471 Potential: -551.805186 External: +0.000000 XC: -395.668982 Entropy (-ST): -0.422756 Local: +25.111842 -------------------------- Free energy: -528.156610 Extrapolated: -527.945232 Dipole-layer corrected work functions: 5.698618, 6.063213 eV Spin contamination: 0.000095 electrons Fermi level: -5.88092 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97694 0.29073 -5.97694 0.29073 0 344 -5.95244 0.26899 -5.95243 0.26898 0 345 -5.83804 0.09928 -5.83804 0.09928 0 346 -5.82015 0.07626 -5.82016 0.07627 1 343 -5.96003 0.27651 -5.96003 0.27651 1 344 -5.92902 0.24118 -5.92904 0.24121 1 345 -5.88025 0.16555 -5.88025 0.16555 1 346 -5.85652 0.12679 -5.85653 0.12680 Gap: 0.049 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00237 0.03806 -0.36492 1 O -0.00418 0.02206 0.53360 2 O -0.46152 -0.00097 -0.69656 3 O 0.45631 -0.00365 -0.69318 4 O -0.00199 -0.00779 0.05747 5 O 0.00324 0.10549 0.27601 6 O 0.02681 0.00534 -0.05127 7 O -0.03274 0.00713 -0.05133 8 O 0.00086 0.02178 -0.04472 9 O 0.00429 0.00729 0.00571 10 O -0.00051 -0.01670 0.01953 11 O -0.01328 -0.01159 0.01238 12 O -0.00679 -0.03885 0.04417 13 O 0.05972 -0.04997 -0.00842 14 O -0.00748 -0.01739 -0.38109 15 O -0.00252 -0.03775 0.48236 16 O -0.46072 0.00221 -0.69704 17 O 0.46245 0.00346 -0.69793 18 O -0.00070 0.02703 0.02431 19 O -0.00797 -0.05071 0.41464 20 O -0.00646 -0.00768 -0.06796 21 O 0.00828 -0.01596 -0.06500 22 O 0.02233 -0.05338 -0.00132 23 O 0.00436 -0.00729 -0.02031 24 O 0.01122 0.00378 0.00544 25 O -0.01866 -0.00821 0.01303 26 O -0.00271 -0.01205 0.02913 27 O -0.01101 0.03496 -0.00545 28 O -0.05790 -0.06599 0.01147 29 O -0.00574 -0.01767 -0.34864 30 O -0.00169 0.01981 0.61034 31 O -0.45363 -0.00292 -0.68752 32 O 0.45371 -0.00265 -0.68725 33 O 0.00115 -0.00225 0.04437 34 O -0.00842 0.00439 0.52581 35 O -0.02161 0.01380 -0.01481 36 O 0.02378 0.01600 -0.01415 37 O 0.00325 0.05129 0.18625 38 O 0.00333 0.01112 0.06263 39 O -0.00994 -0.00869 -0.00447 40 O 0.00543 -0.00298 -0.00394 41 O 0.00487 -0.01343 -0.08675 42 O -0.00786 0.03187 0.01315 43 O -0.03317 -0.05751 -0.01577 44 O 0.00120 0.03012 1.43503 45 O -0.00506 -0.01262 1.46820 46 O 0.00150 -0.01807 1.39006 47 Ru -0.00064 0.01626 1.68181 48 Ru 0.00767 -0.05126 -2.37529 49 Ru 0.01062 0.00729 0.17737 50 Ru 0.01041 0.08701 -0.35132 51 Ru -0.00141 0.01560 0.01440 52 Ru -0.00089 0.00249 0.00116 53 Ru 0.02328 -0.00579 -0.00746 54 Ru 0.00276 0.01831 -0.02026 55 Ru -0.00017 -0.00361 1.71931 56 Ru 0.00079 0.11003 -2.35001 57 Ru 0.00198 0.07750 0.19775 58 Ru 0.02137 0.01670 -0.29900 59 Ru -0.00188 -0.00255 0.01065 60 Ru -0.00118 -0.01676 -0.01381 61 Ru -0.01918 -0.00032 0.04406 62 Ru 0.00244 -0.01145 1.67425 63 Ru -0.00143 -0.05997 -2.32182 64 Ru 0.00629 -0.08273 0.23038 65 Ru 0.00597 -0.12237 -0.37147 66 Ru 0.00061 0.00865 -0.04203 67 Ru -0.00019 0.01481 -0.01327 68 O -0.00632 0.02565 -0.03486 69 O 0.00648 -0.00848 0.01652 70 O -0.06873 0.07359 -0.00815 71 Ni -0.00238 -0.07036 0.02051 72 Ni 0.02497 0.05873 0.01714 73 Ni -0.00064 0.02136 0.00401 74 O 0.14739 -0.05712 -0.05882 75 H -0.06461 0.06431 0.02007 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu O O OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199210 0.007874 20.177354 ( 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 0.030146 -0.024157 23.337152 ( 0.0000, 0.0000, 0.0000) 9 O 3.194997 -0.001177 22.674121 ( 0.0000, 0.0000, 0.0000) 10 O 1.249736 1.564285 21.424640 ( 0.0000, 0.0000, 0.0000) 11 O 5.148416 1.563467 21.431046 ( 0.0000, 0.0000, 0.0000) 12 O -0.000324 0.011552 25.752751 ( 0.0000, 0.0000, 0.0000) 13 O 4.462571 1.510070 24.609287 ( 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 3.200053 3.115691 20.169374 ( 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 0.025983 3.084446 23.437021 ( 0.0000, 0.0000, 0.0000) 23 O 3.194960 3.095458 22.787279 ( 0.0000, 0.0000, 0.0000) 24 O 1.247902 4.648164 21.423000 ( 0.0000, 0.0000, 0.0000) 25 O 5.154299 4.649435 21.435628 ( 0.0000, 0.0000, 0.0000) 26 O -0.159582 3.137376 25.894677 ( 0.0000, 0.0000, 0.0000) 27 O 4.408120 4.779237 24.632830 ( 0.0000, 0.0000, 0.0000) 28 O 2.027056 4.768658 24.728019 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200266 6.214906 20.179174 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.046598 6.254670 23.346552 ( 0.0000, 0.0000, 0.0000) 38 O 3.197279 6.220820 22.556101 ( 0.0000, 0.0000, 0.0000) 39 O 1.247584 7.775550 21.383153 ( 0.0000, 0.0000, 0.0000) 40 O 5.156504 7.776488 21.399972 ( 0.0000, 0.0000, 0.0000) 41 O 0.005017 6.270121 25.732227 ( 0.0000, 0.0000, 0.0000) 42 O 4.418228 7.815049 24.634325 ( 0.0000, 0.0000, 0.0000) 43 O 2.004436 7.818358 24.663310 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001229 -0.000231 21.416637 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202250 1.555758 21.473130 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.233148 -0.017593 24.977331 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.029223 1.477232 24.606428 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001778 3.117278 21.459415 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202566 4.626834 21.434475 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211847 3.274988 24.845493 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003338 6.213836 21.419625 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198251 7.810342 21.426438 ( 0.0000, 0.0000, 0.0000) 68 O 3.320305 3.029745 26.501138 ( 0.0000, 0.0000, 0.0000) 69 O 3.236957 0.034210 26.668537 ( 0.0000, 0.0000, 0.0000) 70 O 1.963986 1.546654 24.672488 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017517 7.746900 24.594467 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.040017 4.777288 24.612844 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.209573 6.312714 24.503854 ( 0.0000, 0.0000, 1.1000) 74 O 0.434975 3.090276 27.193228 ( 0.0000, 0.0000, 0.0000) 75 H -0.357505 3.399514 27.753063 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 02:47:43 -1.38 +inf -545.722091 4 1 -0.0001 iter: 2 02:48:38 -0.93 -1.48 -746.784644 35 1 -0.0000 iter: 3 02:49:32 -1.30 -1.04 -534.890411 37 1 -0.0000 iter: 4 02:50:27 -1.81 -1.70 -528.946785 4 1 -0.0000 iter: 5 02:51:21 -1.96 -2.14 -528.721192 3 1 -0.0000 iter: 6 02:52:16 -2.94 -2.15 -528.007132 2 1 -0.0001 iter: 7 02:53:11 -3.33 -2.51 -527.949447 2 1 -0.0001 iter: 8 02:54:05 -3.40 -2.59 -527.877438 3 1 -0.0001 iter: 9 02:55:00 -3.59 -2.79 -527.892329 2 1 -0.0001 iter: 10 02:55:54 -3.63 -2.69 -527.898483 3 1 -0.0001 iter: 11 02:56:49 -3.89 -2.65 -527.847472 2 1 -0.0001 iter: 12 02:57:44 -3.94 -2.94 -527.846236 3 1 -0.0002 iter: 13 02:58:38 -3.89 -2.93 -527.838640 3 1 -0.0001 iter: 14 02:59:33 -3.96 -3.06 -527.842026 3 1 -0.0001 iter: 15 03:00:27 -4.02 -2.98 -527.835438 2 1 -0.0000 iter: 16 03:01:22 -4.29 -3.16 -527.834880 2 1 -0.0001 iter: 17 03:02:17 -4.30 -3.15 -527.833007 2 1 -0.0000 iter: 18 03:03:11 -4.35 -3.30 -527.832218 2 1 +0.0000 iter: 19 03:04:06 -4.48 -3.29 -527.832232 2 1 -0.0000 iter: 20 03:05:00 -4.50 -3.36 -527.830813 2 1 -0.0001 iter: 21 03:05:55 -4.74 -3.49 -527.831471 2 1 -0.0000 iter: 22 03:06:50 -4.84 -3.44 -527.830436 2 1 -0.0001 iter: 23 03:07:44 -5.27 -3.57 -527.830769 2 1 -0.0001 iter: 24 03:08:39 -5.29 -3.53 -527.830375 2 1 -0.0001 iter: 25 03:09:33 -5.34 -3.62 -527.830559 2 1 -0.0001 iter: 26 03:10:28 -5.56 -3.59 -527.830324 2 1 -0.0002 iter: 27 03:11:23 -5.68 -3.65 -527.830463 2 1 -0.0001 iter: 28 03:12:17 -5.78 -3.63 -527.830277 2 1 -0.0002 iter: 29 03:13:12 -5.87 -3.70 -527.830342 2 1 -0.0002 iter: 30 03:14:07 -5.87 -3.69 -527.830142 2 1 -0.0003 iter: 31 03:15:01 -6.07 -3.76 -527.830183 2 1 -0.0002 iter: 32 03:15:56 -6.00 -3.76 -527.829999 2 1 -0.0003 iter: 33 03:16:50 -5.84 -3.83 -527.829953 2 1 -0.0002 iter: 34 03:17:45 -5.86 -3.87 -527.829870 2 1 -0.0004 iter: 35 03:18:40 -5.82 -3.83 -527.829825 2 1 -0.0002 iter: 36 03:19:34 -6.06 -3.93 -527.829758 2 1 -0.0005 iter: 37 03:20:29 -5.79 -3.89 -527.829715 2 1 -0.0003 iter: 38 03:21:23 -5.97 -3.94 -527.829704 2 1 -0.0006 iter: 39 03:22:18 -6.22 -3.87 -527.829712 2 1 -0.0004 iter: 40 03:23:13 -6.49 -3.93 -527.829670 2 1 -0.0009 iter: 41 03:24:07 -6.36 -3.91 -527.829666 2 1 -0.0007 iter: 42 03:25:02 -6.51 -3.93 -527.829659 2 1 -0.0012 iter: 43 03:25:56 -6.75 -3.90 -527.829677 2 1 -0.0010 iter: 44 03:26:51 -7.09 -3.94 -527.829654 2 1 -0.0016 iter: 45 03:27:46 -6.86 -3.92 -527.829658 2 1 -0.0014 iter: 46 03:28:40 -6.79 -3.95 -527.829651 2 1 -0.0021 iter: 47 03:29:35 -6.96 -3.96 -527.829697 2 1 -0.0017 iter: 48 03:30:30 -7.13 -3.97 -527.829649 2 1 -0.0027 iter: 49 03:31:25 -7.06 -3.99 -527.829671 2 1 -0.0020 iter: 50 03:32:19 -6.68 -4.04 -527.829668 2 1 -0.0033 Converged after 50 iterations. Dipole moment: (-60.548190, -50.337098, -0.111899) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.002264) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000004) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000001) 3 O ( 0.000000, 0.000000, -0.000001) 4 O ( 0.000000, 0.000000, 0.000007) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000004) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000014) 13 O ( 0.000000, 0.000000, -0.000016) 14 O ( 0.000000, 0.000000, -0.000002) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000017) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, 0.000010) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000003) 27 O ( 0.000000, 0.000000, -0.000044) 28 O ( 0.000000, 0.000000, -0.000046) 29 O ( 0.000000, 0.000000, -0.000002) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000007) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000001) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000027) 38 O ( 0.000000, 0.000000, -0.000044) 39 O ( 0.000000, 0.000000, 0.000001) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000027) 42 O ( 0.000000, 0.000000, -0.000053) 43 O ( 0.000000, 0.000000, -0.000055) 44 O ( 0.000000, 0.000000, 0.000012) 45 O ( 0.000000, 0.000000, 0.000004) 46 O ( 0.000000, 0.000000, 0.000009) 47 Ru ( 0.000000, 0.000000, -0.000017) 48 Ru ( 0.000000, 0.000000, 0.000008) 49 Ru ( 0.000000, 0.000000, -0.000002) 50 Ru ( 0.000000, 0.000000, -0.000009) 51 Ru ( 0.000000, 0.000000, 0.000021) 52 Ru ( 0.000000, 0.000000, 0.000113) 53 Ru ( 0.000000, 0.000000, -0.000116) 54 Ru ( 0.000000, 0.000000, -0.000003) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, 0.000008) 57 Ru ( 0.000000, 0.000000, -0.000004) 58 Ru ( 0.000000, 0.000000, 0.000006) 59 Ru ( 0.000000, 0.000000, -0.000020) 60 Ru ( 0.000000, 0.000000, 0.000153) 61 Ru ( 0.000000, 0.000000, -0.000129) 62 Ru ( 0.000000, 0.000000, -0.000029) 63 Ru ( 0.000000, 0.000000, 0.000089) 64 Ru ( 0.000000, 0.000000, -0.000008) 65 Ru ( 0.000000, 0.000000, -0.000003) 66 Ru ( 0.000000, 0.000000, -0.000010) 67 Ru ( 0.000000, 0.000000, 0.000079) 68 O ( 0.000000, 0.000000, 0.000011) 69 O ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, -0.000011) 71 Ni ( 0.000000, 0.000000, -0.000256) 72 Ni ( 0.000000, 0.000000, -0.000384) 73 Ni ( 0.000000, 0.000000, -0.001435) 74 O ( 0.000000, 0.000000, -0.000002) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +391.511250 Potential: -549.328478 External: +0.000000 XC: -394.966653 Entropy (-ST): -0.426109 Local: +25.167267 -------------------------- Free energy: -528.042723 Extrapolated: -527.829668 Dipole-layer corrected work functions: 5.698877, 6.038368 eV Spin contamination: 0.000737 electrons Fermi level: -5.86862 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97216 0.29601 -5.97219 0.29603 0 344 -5.93791 0.26664 -5.93790 0.26663 0 345 -5.82435 0.09735 -5.82439 0.09741 0 346 -5.80766 0.07602 -5.80782 0.07621 1 343 -5.94542 0.27429 -5.94541 0.27429 1 344 -5.91617 0.24043 -5.91686 0.24136 1 345 -5.86738 0.16460 -5.86744 0.16470 1 346 -5.84913 0.13459 -5.84934 0.13492 Gap: 0.049 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00212 0.03688 -0.35484 1 O -0.00239 0.02119 0.55708 2 O -0.45477 -0.00185 -0.69277 3 O 0.45084 -0.00433 -0.68965 4 O 0.01306 0.06461 -0.24264 5 O 0.00662 0.11091 0.29976 6 O 0.02155 0.00575 -0.04090 7 O -0.02819 0.00696 -0.04309 8 O 0.01046 0.04416 -0.11638 9 O -0.00343 -0.02247 -0.11824 10 O -0.08290 0.04952 -0.01103 11 O 0.09788 0.05755 0.00487 12 O 0.03154 0.12944 -0.00313 13 O -0.28864 0.02379 0.16306 14 O -0.00608 -0.00873 -0.37552 15 O -0.00177 -0.03277 0.49912 16 O -0.45481 0.00241 -0.69427 17 O 0.45651 0.00408 -0.69481 18 O 0.02087 -0.02900 -0.23222 19 O -0.01514 -0.03219 0.46158 20 O -0.02319 -0.00774 -0.04458 21 O 0.02428 -0.01582 -0.04363 22 O -0.01583 0.17994 -0.23763 23 O -0.00030 -0.04129 -0.07531 24 O -0.10831 0.00525 -0.01196 25 O 0.13705 0.02100 -0.03510 26 O 0.10269 0.06731 -0.16124 27 O 0.01999 0.13895 0.06201 28 O -0.21346 0.20301 0.05361 29 O -0.00635 -0.01829 -0.35409 30 O -0.00032 0.01869 0.62220 31 O -0.44960 -0.00267 -0.68577 32 O 0.44842 -0.00270 -0.68622 33 O 0.02482 -0.01026 -0.30105 34 O -0.01290 0.00369 0.43579 35 O -0.03162 0.01220 0.00170 36 O 0.03413 0.01454 0.00100 37 O 0.01458 -0.15638 -0.41422 38 O -0.02015 0.08320 -0.18028 39 O -0.05102 0.06806 -0.01372 40 O 0.03305 0.03574 -0.01253 41 O 0.02727 0.06774 0.33464 42 O -0.04432 -0.09857 0.03482 43 O 0.27104 -0.15303 0.03449 44 O 0.00260 0.02873 1.39251 45 O -0.00497 -0.01359 1.41888 46 O 0.00149 -0.01523 1.34210 47 Ru -0.00065 0.01484 1.67402 48 Ru 0.00524 -0.04275 -2.38685 49 Ru 0.00312 0.00963 0.17090 50 Ru 0.01270 0.08115 -0.32477 51 Ru 0.03411 0.07083 0.03352 52 Ru -0.06096 0.22187 0.09841 53 Ru -0.29201 0.14558 0.35600 54 Ru -0.04617 -0.58216 0.28477 55 Ru -0.00056 -0.00229 1.71515 56 Ru 0.00057 0.10707 -2.35149 57 Ru -0.00060 0.05444 0.20390 58 Ru 0.02669 -0.05905 -0.30808 59 Ru 0.04670 -0.19640 -0.03265 60 Ru -0.04029 0.21116 0.47516 61 Ru 0.23811 0.05401 -0.66570 62 Ru 0.00172 -0.01069 1.67524 63 Ru -0.00120 -0.06671 -2.32809 64 Ru 0.00285 -0.06561 0.27903 65 Ru 0.00585 -0.05230 -0.38496 66 Ru 0.00283 -0.09055 0.49473 67 Ru -0.01733 -0.41384 0.42566 68 O 0.01685 -0.14425 0.45866 69 O -0.00413 0.04409 -0.48847 70 O 0.43048 0.07117 0.20160 71 Ni 0.00891 0.61291 -0.21957 72 Ni -0.17313 -0.40163 -0.13717 73 Ni 0.02624 -0.23668 -0.08051 74 O -1.21933 0.44891 0.64425 75 H 1.22560 -0.42502 -0.71589 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200299 0.007151 20.167149 ( 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 0.034101 -0.020714 23.333425 ( 0.0000, 0.0000, 0.0000) 9 O 3.193649 -0.001530 22.659844 ( 0.0000, 0.0000, 0.0000) 10 O 1.247325 1.566157 21.418651 ( 0.0000, 0.0000, 0.0000) 11 O 5.151369 1.565694 21.427161 ( 0.0000, 0.0000, 0.0000) 12 O 0.003544 0.025130 25.759222 ( 0.0000, 0.0000, 0.0000) 13 O 4.448562 1.511709 24.620100 ( 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 3.200567 3.117965 20.161444 ( 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 0.020638 3.084301 23.425899 ( 0.0000, 0.0000, 0.0000) 23 O 3.196005 3.091360 22.789017 ( 0.0000, 0.0000, 0.0000) 24 O 1.244550 4.645189 21.423496 ( 0.0000, 0.0000, 0.0000) 25 O 5.159456 4.648002 21.435878 ( 0.0000, 0.0000, 0.0000) 26 O -0.159166 3.143908 25.882043 ( 0.0000, 0.0000, 0.0000) 27 O 4.413365 4.787129 24.634420 ( 0.0000, 0.0000, 0.0000) 28 O 2.020088 4.779577 24.727002 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200747 6.213220 20.166411 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048544 6.240812 23.324879 ( 0.0000, 0.0000, 0.0000) 38 O 3.195404 6.222430 22.549944 ( 0.0000, 0.0000, 0.0000) 39 O 1.245268 7.778107 21.386674 ( 0.0000, 0.0000, 0.0000) 40 O 5.157613 7.775465 21.403651 ( 0.0000, 0.0000, 0.0000) 41 O 0.002822 6.282178 25.741173 ( 0.0000, 0.0000, 0.0000) 42 O 4.414897 7.808583 24.632178 ( 0.0000, 0.0000, 0.0000) 43 O 2.013868 7.810902 24.663854 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002157 0.001166 21.411517 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200264 1.563646 21.468367 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220324 -0.015650 24.977595 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027330 1.467722 24.617447 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003079 3.110922 21.452278 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201207 4.632337 21.445538 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225037 3.280430 24.829238 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002673 6.207295 21.441097 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197196 7.801147 21.433376 ( 0.0000, 0.0000, 0.0000) 68 O 3.323978 3.022291 26.497855 ( 0.0000, 0.0000, 0.0000) 69 O 3.232529 0.037118 26.656027 ( 0.0000, 0.0000, 0.0000) 70 O 1.982233 1.545456 24.682154 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017851 7.769118 24.584121 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025276 4.763782 24.603074 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211905 6.301572 24.498446 ( 0.0000, 0.0000, 1.1000) 74 O 0.429564 3.094756 27.182590 ( 0.0000, 0.0000, 0.0000) 75 H -0.327343 3.387482 27.735245 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 03:34:50 -1.56 +inf -529.233836 4 1 -0.0017 iter: 2 03:35:45 -1.98 -2.07 -542.201346 4 1 -0.0031 iter: 3 03:36:39 -2.40 -1.52 -528.173796 4 1 -0.0034 iter: 4 03:37:34 -3.25 -2.49 -528.074772 3 1 -0.0050 iter: 5 03:38:29 -3.39 -2.60 -527.983084 3 1 -0.0045 iter: 6 03:39:24 -3.63 -2.86 -527.969729 3 1 -0.0065 iter: 7 03:40:18 -4.02 -2.93 -527.971539 2 1 -0.0047 iter: 8 03:41:13 -4.32 -2.87 -527.973470 3 1 -0.0028 iter: 9 03:42:08 -4.51 -2.84 -527.957173 3 1 -0.0041 iter: 10 03:43:03 -4.31 -3.05 -527.952110 3 1 -0.0042 iter: 11 03:43:57 -4.34 -3.13 -527.950170 3 1 -0.0052 iter: 12 03:44:52 -4.52 -3.17 -527.951888 2 1 -0.0019 iter: 13 03:45:47 -4.53 -3.08 -527.947072 3 1 -0.0021 iter: 14 03:46:42 -4.66 -3.33 -527.946585 3 1 -0.0020 iter: 15 03:47:36 -4.47 -3.39 -527.946429 3 1 -0.0026 iter: 16 03:48:31 -4.79 -3.48 -527.947976 2 1 -0.0036 iter: 17 03:49:26 -5.08 -3.30 -527.946670 3 1 -0.0030 iter: 18 03:50:21 -5.00 -3.49 -527.946117 2 1 -0.0037 iter: 19 03:51:15 -5.19 -3.63 -527.946078 2 1 -0.0031 iter: 20 03:52:10 -5.55 -3.65 -527.946128 2 1 -0.0028 iter: 21 03:53:05 -6.04 -3.55 -527.945910 2 1 -0.0035 iter: 22 03:54:00 -6.14 -3.69 -527.945805 2 1 -0.0027 iter: 23 03:54:54 -5.80 -3.66 -527.945681 2 1 -0.0035 iter: 24 03:55:49 -5.95 -3.72 -527.945651 2 1 -0.0013 iter: 25 03:56:44 -6.14 -3.68 -527.945860 2 1 -0.0008 iter: 26 03:57:39 -6.17 -3.69 -527.945480 2 1 -0.0010 iter: 27 03:58:33 -5.80 -3.86 -527.945439 2 1 -0.0014 iter: 28 03:59:28 -5.80 -3.86 -527.945267 2 1 -0.0009 iter: 29 04:00:23 -6.00 -3.98 -527.945391 2 1 -0.0007 iter: 30 04:01:18 -6.19 -3.87 -527.945177 2 1 -0.0007 iter: 31 04:02:13 -5.91 -4.05 -527.945180 2 1 -0.0009 iter: 32 04:03:07 -5.97 -3.99 -527.945097 2 1 -0.0006 iter: 33 04:04:02 -6.29 -4.06 -527.945194 2 1 -0.0007 Converged after 33 iterations. Dipole moment: (-60.240886, -51.995065, -0.120218) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000456) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000001) 8 O ( 0.000000, 0.000000, 0.000004) 9 O ( 0.000000, 0.000000, 0.000007) 10 O ( 0.000000, 0.000000, 0.000001) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000033) 13 O ( 0.000000, 0.000000, -0.000003) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, 0.000001) 23 O ( 0.000000, 0.000000, 0.000004) 24 O ( 0.000000, 0.000000, 0.000001) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000009) 28 O ( 0.000000, 0.000000, -0.000008) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000011) 38 O ( 0.000000, 0.000000, -0.000011) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000001) 41 O ( 0.000000, 0.000000, -0.000106) 42 O ( 0.000000, 0.000000, -0.000016) 43 O ( 0.000000, 0.000000, -0.000012) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000010) 46 O ( 0.000000, 0.000000, 0.000009) 47 Ru ( 0.000000, 0.000000, 0.000010) 48 Ru ( 0.000000, 0.000000, -0.000068) 49 Ru ( 0.000000, 0.000000, -0.000004) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, 0.000031) 53 Ru ( 0.000000, 0.000000, -0.000007) 54 Ru ( 0.000000, 0.000000, 0.000144) 55 Ru ( 0.000000, 0.000000, 0.000006) 56 Ru ( 0.000000, 0.000000, -0.000001) 57 Ru ( 0.000000, 0.000000, -0.000007) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000012) 60 Ru ( 0.000000, 0.000000, 0.000052) 61 Ru ( 0.000000, 0.000000, -0.000029) 62 Ru ( 0.000000, 0.000000, -0.000027) 63 Ru ( 0.000000, 0.000000, 0.000079) 64 Ru ( 0.000000, 0.000000, -0.000014) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, 0.000031) 67 Ru ( 0.000000, 0.000000, 0.000057) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, 0.000006) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000075) 72 Ni ( 0.000000, 0.000000, -0.000257) 73 Ni ( 0.000000, 0.000000, -0.000245) 74 O ( 0.000000, 0.000000, 0.000004) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.110891 Potential: -551.385236 External: +0.000000 XC: -395.570859 Entropy (-ST): -0.423217 Local: +25.111618 -------------------------- Free energy: -528.156802 Extrapolated: -527.945194 Dipole-layer corrected work functions: 5.702530, 6.067260 eV Spin contamination: 0.000627 electrons Fermi level: -5.88490 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98376 0.29280 -5.98379 0.29282 0 344 -5.95276 0.26511 -5.95276 0.26510 0 345 -5.84253 0.10000 -5.84254 0.10001 0 346 -5.82378 0.07584 -5.82382 0.07590 1 343 -5.96055 0.27317 -5.96055 0.27318 1 344 -5.93653 0.24582 -5.93668 0.24601 1 345 -5.88223 0.16223 -5.88224 0.16225 1 346 -5.86153 0.12843 -5.86157 0.12848 Gap: 0.054 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00238 0.03770 -0.36524 1 O -0.00386 0.02251 0.53940 2 O -0.45890 -0.00126 -0.69663 3 O 0.45373 -0.00385 -0.69325 4 O -0.00271 -0.00213 0.04779 5 O 0.00593 0.11535 0.27957 6 O 0.02424 0.00551 -0.04099 7 O -0.03051 0.00725 -0.04088 8 O 0.00022 0.02661 -0.04024 9 O -0.00426 0.00890 0.01283 10 O -0.00386 -0.02080 0.00764 11 O -0.00635 -0.01379 0.00218 12 O -0.01030 -0.01144 0.06849 13 O 0.01670 -0.04495 0.03604 14 O -0.00653 -0.01579 -0.38232 15 O -0.00225 -0.03732 0.48641 16 O -0.45836 0.00259 -0.69782 17 O 0.46009 0.00387 -0.69863 18 O -0.00026 0.02358 0.00361 19 O -0.00835 -0.05583 0.42056 20 O -0.00690 -0.00611 -0.06081 21 O 0.00898 -0.01479 -0.05896 22 O 0.00497 -0.02141 0.00069 23 O 0.01103 -0.00226 -0.01743 24 O -0.01235 0.01149 0.03262 25 O 0.00317 -0.00277 0.03952 26 O -0.07082 -0.01240 0.08288 27 O -0.00681 0.01335 0.01347 28 O -0.05461 -0.05344 0.03085 29 O -0.00612 -0.01821 -0.34215 30 O -0.00156 0.01909 0.61334 31 O -0.45101 -0.00300 -0.68885 32 O 0.45093 -0.00277 -0.68877 33 O 0.00727 -0.00485 0.02163 34 O -0.01080 0.00294 0.52279 35 O -0.02315 0.01234 -0.00655 36 O 0.02559 0.01485 -0.00761 37 O 0.00133 0.05045 0.07008 38 O 0.00243 0.01145 0.02070 39 O -0.00709 -0.01521 0.01335 40 O 0.00673 -0.00690 0.00821 41 O 0.00040 -0.02615 0.00049 42 O -0.02547 0.03676 0.03429 43 O 0.00213 -0.03710 0.01187 44 O 0.00166 0.03042 1.38802 45 O -0.00503 -0.01240 1.41906 46 O 0.00133 -0.01841 1.34150 47 Ru -0.00073 0.01671 1.68648 48 Ru 0.00742 -0.05255 -2.40547 49 Ru 0.00992 0.01212 0.18466 50 Ru 0.01099 0.08646 -0.34199 51 Ru 0.00609 0.02031 -0.00074 52 Ru -0.01251 0.03214 -0.01200 53 Ru -0.05557 0.05693 0.00693 54 Ru -0.01056 -0.06681 0.04364 55 Ru -0.00032 -0.00383 1.72492 56 Ru 0.00073 0.11157 -2.37984 57 Ru 0.00122 0.06956 0.20010 58 Ru 0.02151 0.01892 -0.30213 59 Ru 0.00129 -0.01107 0.00343 60 Ru -0.00605 0.01484 0.03797 61 Ru 0.05640 -0.04973 -0.00616 62 Ru 0.00247 -0.01173 1.67962 63 Ru -0.00139 -0.06041 -2.35169 64 Ru 0.00677 -0.08021 0.23523 65 Ru 0.00542 -0.12275 -0.37610 66 Ru -0.00524 -0.02844 0.09103 67 Ru -0.00764 -0.02565 0.02492 68 O 0.02209 0.01000 -0.03394 69 O 0.00644 0.00388 -0.00446 70 O -0.01691 0.06093 0.02223 71 Ni -0.00375 0.03380 0.00041 72 Ni -0.01102 -0.01383 -0.00532 73 Ni 0.00228 -0.00381 -0.01076 74 O 0.12852 -0.03871 0.03760 75 H -0.01406 0.04450 -0.00531 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200242 0.007246 20.167311 ( 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 0.033879 -0.020518 23.333374 ( 0.0000, 0.0000, 0.0000) 9 O 3.193586 -0.001487 22.660110 ( 0.0000, 0.0000, 0.0000) 10 O 1.247346 1.565999 21.418590 ( 0.0000, 0.0000, 0.0000) 11 O 5.151310 1.565610 21.427010 ( 0.0000, 0.0000, 0.0000) 12 O 0.003237 0.025409 25.759329 ( 0.0000, 0.0000, 0.0000) 13 O 4.448566 1.511661 24.620188 ( 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 3.200552 3.117939 20.161338 ( 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 0.020589 3.084553 23.425940 ( 0.0000, 0.0000, 0.0000) 23 O 3.196093 3.091721 22.788712 ( 0.0000, 0.0000, 0.0000) 24 O 1.244337 4.645382 21.423807 ( 0.0000, 0.0000, 0.0000) 25 O 5.159538 4.648105 21.436164 ( 0.0000, 0.0000, 0.0000) 26 O -0.159897 3.143580 25.882836 ( 0.0000, 0.0000, 0.0000) 27 O 4.413335 4.787045 24.634530 ( 0.0000, 0.0000, 0.0000) 28 O 2.020110 4.779571 24.727070 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200797 6.213138 20.166335 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048419 6.241225 23.324697 ( 0.0000, 0.0000, 0.0000) 38 O 3.195408 6.222430 22.549755 ( 0.0000, 0.0000, 0.0000) 39 O 1.245333 7.777921 21.386847 ( 0.0000, 0.0000, 0.0000) 40 O 5.157625 7.775397 21.403700 ( 0.0000, 0.0000, 0.0000) 41 O 0.002753 6.281781 25.741444 ( 0.0000, 0.0000, 0.0000) 42 O 4.414817 7.808495 24.632539 ( 0.0000, 0.0000, 0.0000) 43 O 2.014003 7.810930 24.664123 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002182 0.001303 21.411644 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200121 1.563909 21.468240 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219681 -0.014926 24.977762 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027240 1.466830 24.617880 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003063 3.110936 21.452190 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201134 4.632373 21.445735 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225468 3.279422 24.829315 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002597 6.207018 21.442079 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197066 7.800977 21.433461 ( 0.0000, 0.0000, 0.0000) 68 O 3.324097 3.022298 26.497543 ( 0.0000, 0.0000, 0.0000) 69 O 3.232719 0.037284 26.655862 ( 0.0000, 0.0000, 0.0000) 70 O 1.982111 1.545459 24.682181 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017712 7.769490 24.584290 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025221 4.763663 24.603027 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211842 6.301631 24.498039 ( 0.0000, 0.0000, 1.1000) 74 O 0.429923 3.094439 27.182854 ( 0.0000, 0.0000, 0.0000) 75 H -0.327645 3.387767 27.735209 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:06:33 -3.03 +inf -531.666458 3 1 -0.0001 iter: 2 04:07:27 -1.88 -1.86 -570.906895 4 1 +0.0000 iter: 3 04:08:22 -2.06 -1.34 -528.948545 4 1 -0.0003 iter: 4 04:09:17 -3.19 -2.15 -528.054891 2 1 -0.0004 iter: 5 04:10:11 -4.02 -2.65 -528.001790 2 1 -0.0006 iter: 6 04:11:06 -4.05 -2.83 -527.971166 2 1 -0.0014 iter: 7 04:12:01 -3.83 -3.01 -528.003708 3 1 -0.0018 iter: 8 04:12:55 -4.33 -2.78 -527.950357 3 1 -0.0021 iter: 9 04:13:50 -4.72 -3.38 -527.947152 2 1 -0.0026 iter: 10 04:14:45 -5.04 -3.50 -527.946569 2 1 -0.0012 iter: 11 04:15:39 -5.46 -3.59 -527.946741 2 1 -0.0009 iter: 12 04:16:34 -5.50 -3.62 -527.949067 2 1 -0.0011 iter: 13 04:17:29 -5.61 -3.39 -527.946382 2 1 -0.0012 iter: 14 04:18:23 -5.68 -3.85 -527.946226 2 1 -0.0014 iter: 15 04:19:18 -5.88 -3.92 -527.945949 2 1 -0.0010 iter: 16 04:20:13 -6.15 -3.96 -527.946347 2 1 -0.0012 iter: 17 04:21:07 -6.34 -3.72 -527.945698 2 1 -0.0007 iter: 18 04:22:02 -6.56 -4.01 -527.945467 2 1 -0.0007 Converged after 18 iterations. Dipole moment: (-60.153394, -52.113759, -0.118313) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000491) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000002) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000002) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000004) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000001) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000031) 13 O ( 0.000000, 0.000000, -0.000004) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000005) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, 0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000011) 28 O ( 0.000000, 0.000000, -0.000011) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000002) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000012) 38 O ( 0.000000, 0.000000, -0.000011) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000015) 42 O ( 0.000000, 0.000000, -0.000015) 43 O ( 0.000000, 0.000000, -0.000015) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, -0.000005) 46 O ( 0.000000, 0.000000, 0.000011) 47 Ru ( 0.000000, 0.000000, -0.000006) 48 Ru ( 0.000000, 0.000000, -0.000054) 49 Ru ( 0.000000, 0.000000, -0.000001) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000012) 52 Ru ( 0.000000, 0.000000, 0.000018) 53 Ru ( 0.000000, 0.000000, -0.000027) 54 Ru ( 0.000000, 0.000000, 0.000096) 55 Ru ( 0.000000, 0.000000, 0.000005) 56 Ru ( 0.000000, 0.000000, 0.000014) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000003) 59 Ru ( 0.000000, 0.000000, -0.000012) 60 Ru ( 0.000000, 0.000000, 0.000049) 61 Ru ( 0.000000, 0.000000, -0.000027) 62 Ru ( 0.000000, 0.000000, -0.000027) 63 Ru ( 0.000000, 0.000000, 0.000085) 64 Ru ( 0.000000, 0.000000, -0.000011) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, 0.000010) 67 Ru ( 0.000000, 0.000000, 0.000032) 68 O ( 0.000000, 0.000000, 0.000005) 69 O ( 0.000000, 0.000000, 0.000004) 70 O ( 0.000000, 0.000000, -0.000002) 71 Ni ( 0.000000, 0.000000, -0.000086) 72 Ni ( 0.000000, 0.000000, -0.000157) 73 Ni ( 0.000000, 0.000000, -0.000341) 74 O ( 0.000000, 0.000000, 0.000001) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.230041 Potential: -552.430628 External: +0.000000 XC: -395.650437 Entropy (-ST): -0.422828 Local: +25.116971 -------------------------- Free energy: -528.156881 Extrapolated: -527.945467 Dipole-layer corrected work functions: 5.700855, 6.059808 eV Spin contamination: 0.000474 electrons Fermi level: -5.88033 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97859 0.29236 -5.97860 0.29237 0 344 -5.94930 0.26629 -5.94929 0.26628 0 345 -5.83788 0.09987 -5.83788 0.09988 0 346 -5.81905 0.07565 -5.81909 0.07569 1 343 -5.95703 0.27419 -5.95702 0.27419 1 344 -5.93063 0.24408 -5.93080 0.24430 1 345 -5.87845 0.16352 -5.87846 0.16355 1 346 -5.85663 0.12789 -5.85668 0.12797 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00249 0.03881 -0.35746 1 O -0.00392 0.02172 0.53947 2 O -0.46201 -0.00108 -0.69235 3 O 0.45693 -0.00373 -0.68899 4 O 0.00086 0.00750 0.00190 5 O 0.00508 0.10464 0.28687 6 O 0.02313 0.00520 -0.05253 7 O -0.02927 0.00691 -0.05319 8 O -0.00202 -0.00122 -0.01527 9 O 0.00102 -0.00652 -0.03366 10 O -0.01603 0.00010 0.01284 11 O 0.01164 0.00449 0.00835 12 O -0.00688 -0.00172 0.01272 13 O -0.01018 -0.02873 0.00820 14 O -0.00580 -0.01687 -0.37393 15 O -0.00246 -0.03722 0.48864 16 O -0.46126 0.00235 -0.69270 17 O 0.46296 0.00367 -0.69357 18 O 0.00155 0.00711 -0.00905 19 O -0.00940 -0.04873 0.42687 20 O -0.01187 -0.00814 -0.06601 21 O 0.01362 -0.01625 -0.06344 22 O 0.01298 0.00661 -0.01131 23 O 0.00296 -0.00537 -0.01563 24 O -0.00619 0.00500 0.00139 25 O 0.01151 0.00238 0.00301 26 O 0.04040 0.00187 0.00814 27 O 0.00877 0.03615 0.01127 28 O -0.05332 -0.00887 0.02158 29 O -0.00581 -0.01810 -0.34360 30 O -0.00166 0.01958 0.61465 31 O -0.45426 -0.00288 -0.68395 32 O 0.45417 -0.00263 -0.68383 33 O 0.00515 -0.00755 -0.01857 34 O -0.00794 0.00297 0.49082 35 O -0.02689 0.01404 -0.01228 36 O 0.02882 0.01626 -0.01201 37 O 0.00076 0.00255 0.01171 38 O -0.00062 0.01924 0.00930 39 O -0.01027 0.00511 -0.00067 40 O 0.00909 0.00147 0.00056 41 O 0.00219 0.01276 -0.01444 42 O 0.00634 0.00693 0.01819 43 O 0.00731 -0.04700 0.00504 44 O 0.00159 0.02973 1.40172 45 O -0.00503 -0.01238 1.43353 46 O 0.00148 -0.01779 1.35499 47 Ru -0.00069 0.01614 1.68195 48 Ru 0.00752 -0.05148 -2.39170 49 Ru 0.01032 0.00760 0.18588 50 Ru 0.01066 0.08553 -0.34133 51 Ru -0.00191 0.00734 0.01002 52 Ru -0.00317 0.01162 0.01594 53 Ru -0.01019 0.00475 0.01373 54 Ru -0.00106 0.00509 -0.00651 55 Ru -0.00044 -0.00335 1.72119 56 Ru 0.00078 0.11041 -2.36584 57 Ru 0.00207 0.07474 0.19941 58 Ru 0.02176 0.00976 -0.29257 59 Ru 0.00307 -0.01454 0.00934 60 Ru -0.00539 -0.00808 0.01216 61 Ru -0.00183 -0.01304 -0.00206 62 Ru 0.00238 -0.01174 1.67687 63 Ru -0.00126 -0.06032 -2.33827 64 Ru 0.00622 -0.08014 0.24683 65 Ru 0.00597 -0.11491 -0.36089 66 Ru 0.00124 0.01324 0.01449 67 Ru 0.00131 0.00087 0.01644 68 O -0.01250 0.01032 -0.01506 69 O 0.00962 -0.00768 -0.03042 70 O 0.02255 0.03722 0.01075 71 Ni -0.00656 0.00410 -0.00840 72 Ni 0.00018 -0.01632 0.00034 73 Ni 0.00028 -0.00773 0.00208 74 O -0.02705 0.02193 0.01184 75 H 0.02748 0.03306 -0.02421 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200234 0.007371 20.167200 ( 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 0.033744 -0.020462 23.333200 ( 0.0000, 0.0000, 0.0000) 9 O 3.193519 -0.001536 22.659692 ( 0.0000, 0.0000, 0.0000) 10 O 1.247151 1.566000 21.418589 ( 0.0000, 0.0000, 0.0000) 11 O 5.151455 1.565677 21.426946 ( 0.0000, 0.0000, 0.0000) 12 O 0.003058 0.025652 25.759365 ( 0.0000, 0.0000, 0.0000) 13 O 4.448135 1.511483 24.620334 ( 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 3.200560 3.117982 20.161072 ( 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 0.020607 3.084903 23.425661 ( 0.0000, 0.0000, 0.0000) 23 O 3.196159 3.091820 22.788381 ( 0.0000, 0.0000, 0.0000) 24 O 1.244137 4.645495 21.423924 ( 0.0000, 0.0000, 0.0000) 25 O 5.159766 4.648184 21.436256 ( 0.0000, 0.0000, 0.0000) 26 O -0.159551 3.143735 25.882996 ( 0.0000, 0.0000, 0.0000) 27 O 4.413455 4.787332 24.634642 ( 0.0000, 0.0000, 0.0000) 28 O 2.019575 4.779626 24.727219 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200867 6.213017 20.165914 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048401 6.241233 23.324085 ( 0.0000, 0.0000, 0.0000) 38 O 3.195397 6.222644 22.549549 ( 0.0000, 0.0000, 0.0000) 39 O 1.245235 7.777944 21.386919 ( 0.0000, 0.0000, 0.0000) 40 O 5.157728 7.775403 21.403736 ( 0.0000, 0.0000, 0.0000) 41 O 0.002680 6.281863 25.741637 ( 0.0000, 0.0000, 0.0000) 42 O 4.414848 7.808390 24.632933 ( 0.0000, 0.0000, 0.0000) 43 O 2.014234 7.810533 24.664406 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002203 0.001368 21.411530 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200027 1.564113 21.468310 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219212 -0.014728 24.977861 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027159 1.466584 24.618030 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003077 3.110753 21.452198 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201044 4.632482 21.446080 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225697 3.279143 24.829177 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002579 6.207015 21.442804 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197037 7.800844 21.433826 ( 0.0000, 0.0000, 0.0000) 68 O 3.324015 3.022330 26.497259 ( 0.0000, 0.0000, 0.0000) 69 O 3.232856 0.037299 26.655329 ( 0.0000, 0.0000, 0.0000) 70 O 1.982586 1.545693 24.682310 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017576 7.770054 24.583959 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025040 4.763190 24.602862 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211823 6.301359 24.497823 ( 0.0000, 0.0000, 1.1000) 74 O 0.429945 3.094391 27.183105 ( 0.0000, 0.0000, 0.0000) 75 H -0.327297 3.388120 27.734779 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:24:32 -4.09 +inf -528.086371 3 1 -0.0010 iter: 2 04:25:27 -3.19 -2.55 -529.934852 3 1 -0.0010 iter: 3 04:26:22 -3.32 -1.94 -527.950390 3 1 -0.0013 iter: 4 04:27:17 -4.15 -3.41 -527.948923 2 1 -0.0016 iter: 5 04:28:11 -4.80 -3.46 -527.946785 3 1 -0.0010 iter: 6 04:29:06 -5.05 -3.74 -527.946077 2 1 -0.0006 iter: 7 04:30:00 -5.58 -3.76 -527.945820 2 1 -0.0006 iter: 8 04:30:55 -5.76 -3.86 -527.945390 2 1 -0.0008 iter: 9 04:31:50 -5.94 -4.07 -527.945302 2 1 -0.0011 iter: 10 04:32:45 -6.23 -4.21 -527.945296 2 1 -0.0001 Converged after 10 iterations. Dipole moment: (-60.139667, -52.159586, -0.117843) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000008) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000001) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, 0.000002) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000026) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000001) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, 0.000003) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000003) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000005) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000029) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, 0.000003) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000008) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000012) 49 Ru ( 0.000000, 0.000000, -0.000003) 50 Ru ( 0.000000, 0.000000, 0.000007) 51 Ru ( 0.000000, 0.000000, -0.000019) 52 Ru ( 0.000000, 0.000000, 0.000001) 53 Ru ( 0.000000, 0.000000, 0.000001) 54 Ru ( 0.000000, 0.000000, 0.000104) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000015) 57 Ru ( 0.000000, 0.000000, -0.000002) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000006) 60 Ru ( 0.000000, 0.000000, 0.000032) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000015) 63 Ru ( 0.000000, 0.000000, 0.000042) 64 Ru ( 0.000000, 0.000000, -0.000011) 65 Ru ( 0.000000, 0.000000, 0.000004) 66 Ru ( 0.000000, 0.000000, 0.000009) 67 Ru ( 0.000000, 0.000000, 0.000033) 68 O ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000003) 70 O ( 0.000000, 0.000000, 0.000000) 71 Ni ( 0.000000, 0.000000, -0.000048) 72 Ni ( 0.000000, 0.000000, -0.000082) 73 Ni ( 0.000000, 0.000000, -0.000058) 74 O ( 0.000000, 0.000000, 0.000002) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.300294 Potential: -551.528234 External: +0.000000 XC: -395.625619 Entropy (-ST): -0.423310 Local: +25.119918 -------------------------- Free energy: -528.156951 Extrapolated: -527.945296 Dipole-layer corrected work functions: 5.701172, 6.058697 eV Spin contamination: 0.000387 electrons Fermi level: -5.87993 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97786 0.29212 -5.97787 0.29213 0 344 -5.94875 0.26614 -5.94874 0.26612 0 345 -5.83762 0.10008 -5.83762 0.10007 0 346 -5.81857 0.07555 -5.81857 0.07556 1 343 -5.95650 0.27406 -5.95649 0.27405 1 344 -5.93056 0.24450 -5.93059 0.24454 1 345 -5.87792 0.16332 -5.87793 0.16332 1 346 -5.85631 0.12801 -5.85631 0.12802 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00213 0.03939 -0.36185 1 O -0.00398 0.02200 0.53966 2 O -0.46241 -0.00104 -0.69372 3 O 0.45724 -0.00374 -0.69033 4 O 0.00051 0.00551 -0.00190 5 O 0.00473 0.10607 0.29244 6 O 0.02482 0.00521 -0.04880 7 O -0.03104 0.00705 -0.04917 8 O 0.00046 -0.00820 -0.01743 9 O 0.00026 -0.01138 -0.03862 10 O -0.01745 0.00247 0.01343 11 O 0.01184 0.00825 0.00988 12 O -0.00605 -0.00250 0.03505 13 O -0.01303 -0.03065 0.01480 14 O -0.00585 -0.01880 -0.37801 15 O -0.00244 -0.03745 0.48853 16 O -0.46156 0.00231 -0.69449 17 O 0.46323 0.00366 -0.69539 18 O 0.00096 0.00878 -0.00780 19 O -0.00913 -0.04990 0.42820 20 O -0.00949 -0.00773 -0.06356 21 O 0.01125 -0.01591 -0.06093 22 O 0.01047 0.00330 -0.01139 23 O 0.00249 -0.00557 -0.01622 24 O -0.00179 0.00654 0.00686 25 O 0.01061 0.00426 0.01060 26 O 0.01062 -0.00126 -0.00586 27 O 0.00325 0.03608 -0.00267 28 O -0.05267 -0.01932 0.01238 29 O -0.00602 -0.01736 -0.34393 30 O -0.00173 0.01944 0.61481 31 O -0.45444 -0.00289 -0.68552 32 O 0.45443 -0.00265 -0.68541 33 O 0.00481 -0.00490 -0.02245 34 O -0.00865 0.00351 0.49258 35 O -0.02492 0.01384 -0.00940 36 O 0.02701 0.01600 -0.00924 37 O 0.00109 0.00140 0.00463 38 O -0.00140 0.02169 0.01434 39 O -0.01178 0.00573 0.00252 40 O 0.00597 -0.00080 0.00368 41 O 0.00256 0.01774 0.00037 42 O 0.00846 0.02835 0.00506 43 O 0.00517 -0.03778 -0.00846 44 O 0.00147 0.03029 1.39671 45 O -0.00512 -0.01252 1.42787 46 O 0.00146 -0.01835 1.34939 47 Ru -0.00080 0.01642 1.68925 48 Ru 0.00759 -0.05230 -2.39554 49 Ru 0.01053 0.00854 0.18670 50 Ru 0.01075 0.08662 -0.34515 51 Ru -0.00238 0.00828 0.00801 52 Ru -0.00135 0.01174 0.00653 53 Ru 0.00508 0.00636 -0.01096 54 Ru -0.00348 0.01595 -0.00799 55 Ru -0.00032 -0.00360 1.72726 56 Ru 0.00084 0.11081 -2.37054 57 Ru 0.00214 0.07463 0.20070 58 Ru 0.02149 0.01428 -0.29332 59 Ru 0.00123 -0.00253 0.01067 60 Ru -0.00253 -0.01167 -0.00205 61 Ru -0.00338 -0.01123 -0.01461 62 Ru 0.00241 -0.01172 1.68245 63 Ru -0.00127 -0.05994 -2.34190 64 Ru 0.00665 -0.08046 0.24440 65 Ru 0.00572 -0.12068 -0.36540 66 Ru -0.00070 0.00533 -0.00278 67 Ru 0.00214 0.00851 0.00102 68 O -0.00599 0.00415 -0.00648 69 O 0.00946 -0.00149 -0.02105 70 O 0.02818 0.04350 0.01048 71 Ni -0.00736 -0.00842 0.00483 72 Ni 0.00260 -0.00407 0.00141 73 Ni 0.00099 -0.00307 0.00410 74 O -0.02620 0.03131 0.02132 75 H 0.00545 0.04581 -0.00374 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200169 0.007968 20.166641 ( 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 0.033104 -0.020439 23.332259 ( 0.0000, 0.0000, 0.0000) 9 O 3.193106 -0.002054 22.657844 ( 0.0000, 0.0000, 0.0000) 10 O 1.246147 1.566095 21.418735 ( 0.0000, 0.0000, 0.0000) 11 O 5.152127 1.566125 21.426792 ( 0.0000, 0.0000, 0.0000) 12 O 0.002272 0.026086 25.759917 ( 0.0000, 0.0000, 0.0000) 13 O 4.446362 1.510445 24.620976 ( 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 3.200587 3.118225 20.160024 ( 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 0.020748 3.086501 23.424865 ( 0.0000, 0.0000, 0.0000) 23 O 3.196409 3.092411 22.786674 ( 0.0000, 0.0000, 0.0000) 24 O 1.243397 4.646116 21.424710 ( 0.0000, 0.0000, 0.0000) 25 O 5.160768 4.648682 21.436995 ( 0.0000, 0.0000, 0.0000) 26 O -0.158107 3.143775 25.883610 ( 0.0000, 0.0000, 0.0000) 27 O 4.413824 4.788467 24.634434 ( 0.0000, 0.0000, 0.0000) 28 O 2.017074 4.779314 24.727411 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201231 6.212464 20.163834 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048254 6.241482 23.321457 ( 0.0000, 0.0000, 0.0000) 38 O 3.195330 6.223765 22.549136 ( 0.0000, 0.0000, 0.0000) 39 O 1.244790 7.778017 21.387174 ( 0.0000, 0.0000, 0.0000) 40 O 5.158058 7.775361 21.403880 ( 0.0000, 0.0000, 0.0000) 41 O 0.002462 6.282252 25.742719 ( 0.0000, 0.0000, 0.0000) 42 O 4.415188 7.808747 24.634377 ( 0.0000, 0.0000, 0.0000) 43 O 2.015141 7.809029 24.665148 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002187 0.001729 21.410822 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199651 1.565139 21.468339 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217995 -0.013899 24.977465 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026929 1.465459 24.618596 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003074 3.110342 21.452410 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200732 4.632657 21.446940 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226194 3.277825 24.828609 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002462 6.206942 21.444997 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196984 7.800522 21.434757 ( 0.0000, 0.0000, 0.0000) 68 O 3.323655 3.022386 26.496294 ( 0.0000, 0.0000, 0.0000) 69 O 3.233550 0.037547 26.653074 ( 0.0000, 0.0000, 0.0000) 70 O 1.984932 1.547030 24.682588 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016874 7.771676 24.583105 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.024631 4.761880 24.602428 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211711 6.300372 24.496925 ( 0.0000, 0.0000, 1.1000) 74 O 0.429572 3.094060 27.184471 ( 0.0000, 0.0000, 0.0000) 75 H -0.326344 3.389856 27.733599 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:35:15 -3.42 +inf -528.153562 3 1 -0.0002 iter: 2 04:36:09 -2.99 -2.47 -530.751857 3 1 -0.0002 iter: 3 04:37:04 -3.12 -1.86 -527.956364 3 1 -0.0001 iter: 4 04:37:59 -3.97 -3.18 -527.953458 3 1 -0.0002 iter: 5 04:38:54 -4.53 -3.23 -527.946345 3 1 -0.0002 iter: 6 04:39:48 -4.74 -3.62 -527.945383 3 1 -0.0002 iter: 7 04:40:43 -5.46 -3.66 -527.945132 2 1 -0.0002 iter: 8 04:41:38 -5.81 -3.80 -527.944954 2 1 -0.0002 iter: 9 04:42:32 -6.04 -3.81 -527.944820 2 1 -0.0003 iter: 10 04:43:27 -6.24 -3.95 -527.944771 2 1 -0.0002 iter: 11 04:44:22 -6.36 -3.98 -527.944891 2 1 -0.0001 iter: 12 04:45:16 -6.53 -3.92 -527.944713 2 1 -0.0001 iter: 13 04:46:11 -6.67 -4.09 -527.944728 2 1 -0.0002 Converged after 13 iterations. Dipole moment: (-60.070031, -52.289578, -0.117674) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000113) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000003) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000001) 12 O ( 0.000000, 0.000000, 0.000026) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000005) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000006) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000019) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000003) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000007) 48 Ru ( 0.000000, 0.000000, -0.000017) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000009) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, 0.000100) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, -0.000003) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000008) 60 Ru ( 0.000000, 0.000000, -0.000006) 61 Ru ( 0.000000, 0.000000, -0.000004) 62 Ru ( 0.000000, 0.000000, -0.000022) 63 Ru ( 0.000000, 0.000000, 0.000016) 64 Ru ( 0.000000, 0.000000, -0.000003) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, 0.000008) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 O ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000047) 72 Ni ( 0.000000, 0.000000, -0.000067) 73 Ni ( 0.000000, 0.000000, -0.000016) 74 O ( 0.000000, 0.000000, 0.000001) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.996752 Potential: -552.129776 External: +0.000000 XC: -395.717597 Entropy (-ST): -0.422753 Local: +25.117269 -------------------------- Free energy: -528.156104 Extrapolated: -527.944728 Dipole-layer corrected work functions: 5.701628, 6.058640 eV Spin contamination: 0.000211 electrons Fermi level: -5.88013 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97735 0.29161 -5.97736 0.29161 0 344 -5.94870 0.26586 -5.94870 0.26586 0 345 -5.83819 0.10059 -5.83819 0.10059 0 346 -5.81837 0.07508 -5.81837 0.07509 1 343 -5.95654 0.27391 -5.95654 0.27391 1 344 -5.93067 0.24438 -5.93070 0.24442 1 345 -5.87811 0.16330 -5.87812 0.16331 1 346 -5.85630 0.12768 -5.85631 0.12769 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00241 0.04114 -0.36311 1 O -0.00403 0.02224 0.53925 2 O -0.46086 -0.00108 -0.69347 3 O 0.45560 -0.00378 -0.69003 4 O -0.00188 0.00473 -0.00374 5 O 0.00504 0.10510 0.29545 6 O 0.02670 0.00513 -0.05478 7 O -0.03302 0.00681 -0.05527 8 O -0.00178 -0.01279 -0.00441 9 O -0.00066 -0.02709 -0.03457 10 O -0.01258 0.00228 0.01453 11 O 0.00791 0.01284 0.01002 12 O -0.00131 -0.00294 0.01596 13 O -0.00695 -0.02847 -0.00353 14 O -0.00549 -0.02046 -0.37832 15 O -0.00269 -0.03789 0.48986 16 O -0.45984 0.00244 -0.69398 17 O 0.46143 0.00374 -0.69492 18 O -0.00227 0.00934 0.00836 19 O -0.00875 -0.04876 0.42384 20 O -0.00624 -0.00832 -0.07103 21 O 0.00803 -0.01611 -0.06780 22 O 0.00910 0.01252 0.00017 23 O 0.00395 0.01022 -0.03962 24 O 0.01012 0.01084 0.00182 25 O 0.00431 0.01045 0.00986 26 O 0.00462 -0.00955 0.00112 27 O -0.00363 0.04050 -0.01115 28 O -0.05154 -0.02841 0.00310 29 O -0.00593 -0.01721 -0.34414 30 O -0.00208 0.01939 0.61102 31 O -0.45270 -0.00291 -0.68520 32 O 0.45277 -0.00265 -0.68505 33 O 0.00061 -0.00534 -0.01974 34 O -0.00749 0.00426 0.47635 35 O -0.02316 0.01471 -0.01370 36 O 0.02507 0.01647 -0.01313 37 O -0.00467 0.01145 0.00465 38 O -0.00233 0.02792 0.01396 39 O -0.00336 0.00813 -0.00419 40 O -0.00690 -0.00272 -0.00354 41 O -0.00055 0.01779 -0.00222 42 O 0.02635 0.04415 0.00047 43 O 0.00233 -0.03834 -0.01173 44 O 0.00136 0.03065 1.39372 45 O -0.00517 -0.01312 1.42595 46 O 0.00145 -0.01834 1.34742 47 Ru -0.00075 0.01653 1.68749 48 Ru 0.00791 -0.05282 -2.39781 49 Ru 0.01068 0.00913 0.19124 50 Ru 0.01081 0.08966 -0.34932 51 Ru -0.00701 -0.00763 0.01021 52 Ru 0.00763 -0.01446 -0.03070 53 Ru 0.05052 -0.04241 -0.04225 54 Ru 0.00318 0.08047 -0.01861 55 Ru -0.00029 -0.00354 1.72602 56 Ru 0.00113 0.11113 -2.37337 57 Ru 0.00289 0.07730 0.19848 58 Ru 0.02145 0.01935 -0.29177 59 Ru -0.00086 0.03009 0.00220 60 Ru 0.00808 -0.01827 -0.05218 61 Ru -0.03392 0.03632 -0.01104 62 Ru 0.00242 -0.01203 1.68087 63 Ru -0.00121 -0.05969 -2.34471 64 Ru 0.00778 -0.08228 0.24526 65 Ru 0.00576 -0.12856 -0.36289 66 Ru 0.00055 0.01291 -0.07858 67 Ru 0.00419 0.03659 -0.05760 68 O -0.00598 0.01577 0.01488 69 O 0.00992 0.00075 0.02641 70 O 0.03005 0.05677 -0.00878 71 Ni -0.00365 -0.05382 0.02601 72 Ni 0.00866 0.03343 0.00710 73 Ni -0.00118 0.01163 0.01371 74 O 0.02695 0.03821 -0.01732 75 H -0.04942 0.08046 0.04044 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200052 0.008503 20.166543 ( 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 0.032393 -0.020558 23.331608 ( 0.0000, 0.0000, 0.0000) 9 O 3.192852 -0.002651 22.656905 ( 0.0000, 0.0000, 0.0000) 10 O 1.245432 1.566122 21.419191 ( 0.0000, 0.0000, 0.0000) 11 O 5.152550 1.566482 21.426896 ( 0.0000, 0.0000, 0.0000) 12 O 0.001565 0.025804 25.759772 ( 0.0000, 0.0000, 0.0000) 13 O 4.445468 1.509553 24.620783 ( 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 3.200552 3.118367 20.159609 ( 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 0.021156 3.087988 23.424621 ( 0.0000, 0.0000, 0.0000) 23 O 3.196555 3.093235 22.784805 ( 0.0000, 0.0000, 0.0000) 24 O 1.243068 4.646795 21.425163 ( 0.0000, 0.0000, 0.0000) 25 O 5.161330 4.649216 21.437457 ( 0.0000, 0.0000, 0.0000) 26 O -0.156716 3.143648 25.884492 ( 0.0000, 0.0000, 0.0000) 27 O 4.413843 4.789305 24.634108 ( 0.0000, 0.0000, 0.0000) 28 O 2.015021 4.778558 24.727589 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201445 6.212111 20.162599 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048025 6.242338 23.320430 ( 0.0000, 0.0000, 0.0000) 38 O 3.195364 6.224781 22.549055 ( 0.0000, 0.0000, 0.0000) 39 O 1.244575 7.778088 21.387052 ( 0.0000, 0.0000, 0.0000) 40 O 5.158173 7.775419 21.403665 ( 0.0000, 0.0000, 0.0000) 41 O 0.002359 6.282169 25.743063 ( 0.0000, 0.0000, 0.0000) 42 O 4.415855 7.809402 24.635648 ( 0.0000, 0.0000, 0.0000) 43 O 2.015571 7.807869 24.665723 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002107 0.001823 21.410431 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199533 1.565365 21.468271 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217978 -0.013935 24.977201 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026870 1.465639 24.618501 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003052 3.110538 21.452803 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200645 4.632675 21.446867 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225669 3.277375 24.828776 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002441 6.207347 21.445006 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197039 7.800819 21.434933 ( 0.0000, 0.0000, 0.0000) 68 O 3.323066 3.022892 26.496111 ( 0.0000, 0.0000, 0.0000) 69 O 3.234316 0.037573 26.651983 ( 0.0000, 0.0000, 0.0000) 70 O 1.986238 1.548524 24.682252 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016382 7.771783 24.582843 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.024959 4.761638 24.602464 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211503 6.300097 24.496595 ( 0.0000, 0.0000, 1.1000) 74 O 0.429552 3.094021 27.186041 ( 0.0000, 0.0000, 0.0000) 75 H -0.326731 3.392365 27.733283 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:48:41 -3.70 +inf -528.365213 3 1 -0.0002 iter: 2 04:49:36 -2.73 -2.31 -534.368849 3 1 -0.0002 iter: 3 04:50:30 -2.91 -1.67 -527.960426 3 1 -0.0002 iter: 4 04:51:25 -3.86 -3.12 -527.952442 3 1 -0.0003 iter: 5 04:52:20 -4.20 -3.28 -527.946153 3 1 -0.0004 iter: 6 04:53:14 -4.99 -3.51 -527.946510 2 1 -0.0005 iter: 7 04:54:09 -5.10 -3.46 -527.944586 2 1 -0.0005 iter: 8 04:55:04 -5.44 -3.74 -527.943849 2 1 -0.0007 iter: 9 04:55:58 -6.06 -4.05 -527.943872 2 1 -0.0002 Converged after 9 iterations. Dipole moment: (-60.046809, -52.255575, -0.117341) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000159) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000023) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000000) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000002) 27 O ( 0.000000, 0.000000, -0.000003) 28 O ( 0.000000, 0.000000, -0.000003) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000025) 42 O ( 0.000000, 0.000000, -0.000004) 43 O ( 0.000000, 0.000000, -0.000004) 44 O ( 0.000000, 0.000000, 0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, 0.000004) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, -0.000013) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000005) 52 Ru ( 0.000000, 0.000000, -0.000009) 53 Ru ( 0.000000, 0.000000, -0.000008) 54 Ru ( 0.000000, 0.000000, 0.000092) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000005) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000004) 60 Ru ( 0.000000, 0.000000, -0.000008) 61 Ru ( 0.000000, 0.000000, -0.000010) 62 Ru ( 0.000000, 0.000000, -0.000018) 63 Ru ( 0.000000, 0.000000, 0.000025) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, 0.000008) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 O ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000002) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000060) 72 Ni ( 0.000000, 0.000000, -0.000078) 73 Ni ( 0.000000, 0.000000, -0.000048) 74 O ( 0.000000, 0.000000, 0.000001) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.079905 Potential: -552.195311 External: +0.000000 XC: -395.725036 Entropy (-ST): -0.422712 Local: +25.107925 -------------------------- Free energy: -528.155228 Extrapolated: -527.943872 Dipole-layer corrected work functions: 5.701591, 6.057593 eV Spin contamination: 0.000223 electrons Fermi level: -5.87959 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97594 0.29097 -5.97594 0.29097 0 344 -5.94852 0.26626 -5.94852 0.26625 0 345 -5.83770 0.10066 -5.83770 0.10066 0 346 -5.81755 0.07477 -5.81756 0.07477 1 343 -5.95640 0.27430 -5.95640 0.27430 1 344 -5.92964 0.24375 -5.92969 0.24382 1 345 -5.87810 0.16418 -5.87811 0.16419 1 346 -5.85576 0.12768 -5.85577 0.12770 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00250 0.03828 -0.35954 1 O -0.00389 0.02225 0.54417 2 O -0.45943 -0.00113 -0.69343 3 O 0.45409 -0.00385 -0.68996 4 O -0.00404 -0.00291 0.03642 5 O 0.00578 0.10917 0.28760 6 O 0.02558 0.00503 -0.05247 7 O -0.03192 0.00661 -0.05276 8 O -0.00127 0.00037 -0.02064 9 O 0.00324 -0.01717 -0.00103 10 O 0.00923 -0.00461 0.02081 11 O -0.01911 0.00260 0.01738 12 O 0.00668 -0.03098 0.02635 13 O 0.05859 -0.03563 -0.02420 14 O -0.00562 -0.01655 -0.37545 15 O -0.00270 -0.03787 0.49272 16 O -0.45835 0.00256 -0.69382 17 O 0.45986 0.00383 -0.69475 18 O -0.00453 0.02390 0.04329 19 O -0.00816 -0.04947 0.42299 20 O -0.00622 -0.00853 -0.07144 21 O 0.00816 -0.01612 -0.06793 22 O 0.01214 -0.03631 0.02693 23 O 0.00532 0.02701 -0.03928 24 O 0.02456 -0.00469 -0.00372 25 O -0.02465 -0.00724 0.00805 26 O 0.00298 -0.04206 -0.01152 27 O -0.03505 0.02431 -0.00957 28 O -0.03072 -0.07783 0.00212 29 O -0.00596 -0.01747 -0.34348 30 O -0.00210 0.01928 0.61454 31 O -0.45110 -0.00298 -0.68487 32 O 0.45122 -0.00268 -0.68468 33 O -0.00599 -0.00070 0.03038 34 O -0.00822 0.00559 0.52183 35 O -0.02382 0.01529 -0.01398 36 O 0.02583 0.01686 -0.01339 37 O -0.00157 0.03860 0.16711 38 O -0.00023 0.01825 0.04750 39 O -0.00005 0.00423 -0.00880 40 O -0.01666 0.00115 -0.00796 41 O 0.00350 0.00716 -0.08296 42 O 0.01409 0.06786 0.01145 43 O -0.01382 -0.04605 -0.00552 44 O 0.00132 0.03096 1.39448 45 O -0.00517 -0.01314 1.42610 46 O 0.00153 -0.01884 1.34789 47 Ru -0.00076 0.01652 1.68869 48 Ru 0.00796 -0.05365 -2.39172 49 Ru 0.00973 0.01129 0.18179 50 Ru 0.01100 0.09036 -0.35072 51 Ru -0.00872 -0.00193 0.01883 52 Ru 0.00551 -0.00341 -0.04045 53 Ru 0.05793 -0.05348 -0.08345 54 Ru 0.00687 0.07334 -0.01435 55 Ru -0.00026 -0.00352 1.72642 56 Ru 0.00126 0.11187 -2.36862 57 Ru 0.00255 0.07772 0.19023 58 Ru 0.02167 0.01586 -0.29716 59 Ru 0.00151 0.02577 0.00611 60 Ru 0.01084 -0.01019 -0.03972 61 Ru -0.03343 0.06964 -0.05003 62 Ru 0.00243 -0.01209 1.68169 63 Ru -0.00129 -0.05952 -2.33821 64 Ru 0.00782 -0.08346 0.22824 65 Ru 0.00561 -0.12429 -0.37235 66 Ru 0.00054 0.00700 -0.06971 67 Ru 0.00221 0.02284 -0.06312 68 O 0.00295 0.01344 0.05704 69 O 0.00202 0.01089 0.10419 70 O -0.05378 0.08891 -0.02681 71 Ni 0.00559 -0.07355 0.03656 72 Ni 0.00275 0.06640 0.00766 73 Ni 0.00090 0.01280 0.01312 74 O 0.11275 0.02087 -0.07049 75 H -0.05508 0.09025 0.04755 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199478 0.010382 20.167470 ( 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 0.029349 -0.021285 23.329612 ( 0.0000, 0.0000, 0.0000) 9 O 3.192312 -0.004853 22.655689 ( 0.0000, 0.0000, 0.0000) 10 O 1.243560 1.566188 21.421655 ( 0.0000, 0.0000, 0.0000) 11 O 5.153343 1.567594 21.427899 ( 0.0000, 0.0000, 0.0000) 12 O -0.001172 0.022777 25.757780 ( 0.0000, 0.0000, 0.0000) 13 O 4.444571 1.506853 24.617970 ( 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 3.200305 3.118645 20.159638 ( 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 0.023352 3.093096 23.425419 ( 0.0000, 0.0000, 0.0000) 23 O 3.196770 3.097398 22.777639 ( 0.0000, 0.0000, 0.0000) 24 O 1.242750 4.649259 21.426029 ( 0.0000, 0.0000, 0.0000) 25 O 5.162224 4.651115 21.438389 ( 0.0000, 0.0000, 0.0000) 26 O -0.151633 3.142573 25.887582 ( 0.0000, 0.0000, 0.0000) 27 O 4.412809 4.791079 24.632615 ( 0.0000, 0.0000, 0.0000) 28 O 2.008876 4.774405 24.728156 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201865 6.211333 20.160100 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.046986 6.247075 23.321513 ( 0.0000, 0.0000, 0.0000) 38 O 3.195725 6.228199 22.549655 ( 0.0000, 0.0000, 0.0000) 39 O 1.244290 7.778362 21.385745 ( 0.0000, 0.0000, 0.0000) 40 O 5.158096 7.776058 21.402082 ( 0.0000, 0.0000, 0.0000) 41 O 0.002235 6.280772 25.741811 ( 0.0000, 0.0000, 0.0000) 42 O 4.418932 7.812621 24.640232 ( 0.0000, 0.0000, 0.0000) 43 O 2.015989 7.804735 24.667722 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001665 0.001855 21.409767 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199552 1.564889 21.468268 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220470 -0.015441 24.976014 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026831 1.468821 24.616515 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002930 3.112313 21.455038 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200724 4.632418 21.445001 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.221682 3.277146 24.830496 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002534 6.209871 21.440934 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197485 7.803027 21.434418 ( 0.0000, 0.0000, 0.0000) 68 O 3.320222 3.025533 26.497628 ( 0.0000, 0.0000, 0.0000) 69 O 3.237439 0.037448 26.650836 ( 0.0000, 0.0000, 0.0000) 70 O 1.987941 1.554224 24.679430 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.014919 7.769041 24.583018 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.027808 4.763020 24.603526 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.210606 6.300500 24.496446 ( 0.0000, 0.0000, 1.1000) 74 O 0.429630 3.094633 27.192358 ( 0.0000, 0.0000, 0.0000) 75 H -0.331207 3.404299 27.733739 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 04:58:29 -2.77 +inf -527.984067 3 1 -0.0002 iter: 2 04:59:23 -3.37 -2.83 -528.368440 4 1 -0.0003 iter: 3 05:00:18 -3.85 -2.30 -527.952687 3 1 -0.0003 iter: 4 05:01:13 -4.05 -3.05 -527.947321 2 1 -0.0003 iter: 5 05:02:07 -5.07 -3.16 -527.942383 2 1 -0.0004 iter: 6 05:03:02 -5.01 -3.41 -527.940627 2 1 -0.0004 iter: 7 05:03:57 -4.99 -3.55 -527.940067 2 1 -0.0003 iter: 8 05:04:51 -5.27 -3.63 -527.939915 2 1 -0.0003 iter: 9 05:05:46 -5.91 -3.60 -527.940515 2 1 -0.0003 iter: 10 05:06:41 -5.94 -3.53 -527.939771 2 1 -0.0003 iter: 11 05:07:35 -5.67 -3.70 -527.939825 2 1 -0.0003 iter: 12 05:08:30 -5.54 -3.73 -527.939773 2 1 -0.0002 iter: 13 05:09:25 -5.84 -3.90 -527.939788 2 1 -0.0003 iter: 14 05:10:19 -5.84 -3.81 -527.939876 2 1 -0.0003 iter: 15 05:11:14 -5.78 -3.91 -527.939762 2 1 -0.0001 iter: 16 05:12:08 -6.00 -4.01 -527.939666 2 1 -0.0002 iter: 17 05:13:03 -6.04 -4.05 -527.939691 2 1 -0.0002 Converged after 17 iterations. Dipole moment: (-60.053840, -51.810749, -0.121265) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000131) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000001) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000025) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000001) 17 O ( 0.000000, 0.000000, -0.000001) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000002) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000004) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, -0.000001) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000001) 32 O ( 0.000000, 0.000000, -0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000007) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000021) 42 O ( 0.000000, 0.000000, -0.000003) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, -0.000005) 48 Ru ( 0.000000, 0.000000, 0.000002) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000004) 52 Ru ( 0.000000, 0.000000, -0.000015) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, 0.000098) 55 Ru ( 0.000000, 0.000000, -0.000005) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000002) 59 Ru ( 0.000000, 0.000000, -0.000005) 60 Ru ( 0.000000, 0.000000, -0.000018) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, -0.000016) 63 Ru ( 0.000000, 0.000000, -0.000012) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000003) 66 Ru ( 0.000000, 0.000000, 0.000007) 67 Ru ( 0.000000, 0.000000, -0.000006) 68 O ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000051) 72 Ni ( 0.000000, 0.000000, -0.000074) 73 Ni ( 0.000000, 0.000000, 0.000002) 74 O ( 0.000000, 0.000000, 0.000001) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.654353 Potential: -551.857254 External: +0.000000 XC: -395.633759 Entropy (-ST): -0.423736 Local: +25.108837 -------------------------- Free energy: -528.151559 Extrapolated: -527.939691 Dipole-layer corrected work functions: 5.697661, 6.065568 eV Spin contamination: 0.000204 electrons Fermi level: -5.88161 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97710 0.29033 -5.97711 0.29033 0 344 -5.95283 0.26867 -5.95284 0.26868 0 345 -5.83984 0.10083 -5.83984 0.10083 0 346 -5.82008 0.07535 -5.82008 0.07535 1 343 -5.96061 0.27640 -5.96062 0.27641 1 344 -5.92706 0.23759 -5.92709 0.23763 1 345 -5.88157 0.16659 -5.88158 0.16660 1 346 -5.85858 0.12893 -5.85858 0.12895 Gap: 0.045 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00237 0.04110 -0.35644 1 O -0.00335 0.02346 0.53904 2 O -0.45556 -0.00151 -0.69197 3 O 0.45024 -0.00430 -0.68843 4 O 0.00516 -0.03157 -0.01355 5 O 0.00616 0.11188 0.27261 6 O 0.02638 0.00494 -0.04807 7 O -0.03278 0.00670 -0.04902 8 O 0.05093 0.03189 0.06820 9 O 0.00795 0.07395 0.09421 10 O 0.07595 0.01205 -0.01475 11 O -0.05261 -0.00804 0.00804 12 O 0.08253 0.09988 -0.00859 13 O 0.08679 0.11698 0.00819 14 O -0.00763 -0.01681 -0.37617 15 O -0.00255 -0.03834 0.49027 16 O -0.45442 0.00290 -0.69263 17 O 0.45600 0.00422 -0.69343 18 O -0.00263 -0.00254 0.03597 19 O -0.00836 -0.04460 0.45307 20 O -0.00363 -0.01052 -0.07192 21 O 0.00562 -0.01687 -0.06826 22 O -0.04224 -0.12961 0.04842 23 O -0.00028 -0.05695 0.18863 24 O 0.03422 -0.03248 -0.02796 25 O -0.06201 -0.01621 -0.01871 26 O -0.04285 0.00670 -0.02747 27 O -0.04150 -0.06703 0.01636 28 O 0.20162 0.09000 -0.01985 29 O -0.00591 -0.01898 -0.33906 30 O -0.00197 0.01886 0.61200 31 O -0.44733 -0.00305 -0.68381 32 O 0.44731 -0.00265 -0.68356 33 O -0.01983 0.04899 0.15018 34 O -0.00963 0.00784 0.47485 35 O -0.02375 0.01831 -0.00827 36 O 0.02590 0.01864 -0.00858 37 O 0.01594 -0.08723 0.04230 38 O -0.00917 -0.07423 -0.01707 39 O 0.03754 0.02180 -0.00793 40 O -0.04037 0.01080 -0.00844 41 O -0.00231 0.02107 0.01972 42 O -0.11087 -0.10775 -0.06816 43 O -0.03090 0.04086 -0.01874 44 O 0.00143 0.03177 1.41134 45 O -0.00542 -0.01533 1.44410 46 O 0.00126 -0.01810 1.36517 47 Ru -0.00082 0.01681 1.68634 48 Ru 0.00790 -0.05039 -2.36881 49 Ru 0.00838 0.01167 0.20137 50 Ru 0.01067 0.09102 -0.34191 51 Ru -0.00427 0.01844 0.01502 52 Ru -0.01440 0.01112 -0.05217 53 Ru -0.06735 0.02457 -0.08230 54 Ru 0.03804 -0.10120 0.04770 55 Ru -0.00006 -0.00302 1.72570 56 Ru 0.00131 0.11186 -2.34413 57 Ru 0.00284 0.07522 0.19744 58 Ru 0.02306 0.00871 -0.29632 59 Ru 0.01090 0.02796 -0.02706 60 Ru 0.01761 0.12934 -0.00640 61 Ru 0.07871 0.05880 -0.10439 62 Ru 0.00220 -0.01268 1.68122 63 Ru -0.00145 -0.06277 -2.31454 64 Ru 0.00766 -0.07761 0.21539 65 Ru 0.00493 -0.12382 -0.37766 66 Ru 0.00170 -0.03071 0.07178 67 Ru -0.01471 -0.07321 -0.09289 68 O 0.05217 -0.01412 0.06439 69 O -0.04789 0.03501 0.11677 70 O -0.12251 -0.11879 0.00565 71 Ni 0.06235 0.04491 0.00608 72 Ni -0.09385 0.04999 -0.01996 73 Ni 0.01085 -0.02299 0.01663 74 O -0.17048 0.03628 0.08409 75 H 0.08791 0.01096 -0.03364 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199878 0.008845 20.166979 ( 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 0.031735 -0.020748 23.331344 ( 0.0000, 0.0000, 0.0000) 9 O 3.192790 -0.003189 22.657304 ( 0.0000, 0.0000, 0.0000) 10 O 1.245315 1.566175 21.420053 ( 0.0000, 0.0000, 0.0000) 11 O 5.152442 1.566779 21.427408 ( 0.0000, 0.0000, 0.0000) 12 O 0.001283 0.024702 25.758824 ( 0.0000, 0.0000, 0.0000) 13 O 4.446060 1.509249 24.619480 ( 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 3.200422 3.118480 20.160231 ( 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 0.021796 3.088800 23.425497 ( 0.0000, 0.0000, 0.0000) 23 O 3.196543 3.094332 22.783293 ( 0.0000, 0.0000, 0.0000) 24 O 1.243458 4.647403 21.425057 ( 0.0000, 0.0000, 0.0000) 25 O 5.161075 4.649745 21.437479 ( 0.0000, 0.0000, 0.0000) 26 O -0.155315 3.143195 25.885159 ( 0.0000, 0.0000, 0.0000) 27 O 4.413263 4.789539 24.633463 ( 0.0000, 0.0000, 0.0000) 28 O 2.013983 4.777373 24.727525 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201383 6.212191 20.162899 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047733 6.243673 23.321942 ( 0.0000, 0.0000, 0.0000) 38 O 3.195467 6.225532 22.549504 ( 0.0000, 0.0000, 0.0000) 39 O 1.244777 7.778321 21.386329 ( 0.0000, 0.0000, 0.0000) 40 O 5.157800 7.775684 21.402902 ( 0.0000, 0.0000, 0.0000) 41 O 0.002389 6.281808 25.742218 ( 0.0000, 0.0000, 0.0000) 42 O 4.416585 7.810245 24.636447 ( 0.0000, 0.0000, 0.0000) 43 O 2.015270 7.807118 24.665921 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001867 0.001709 21.410344 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199700 1.564690 21.467736 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219554 -0.015148 24.976392 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027176 1.467453 24.617619 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003066 3.111700 21.453355 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200932 4.632957 21.445363 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223945 3.278501 24.829409 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002541 6.208342 21.442087 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197227 7.801768 21.433596 ( 0.0000, 0.0000, 0.0000) 68 O 3.322279 3.023940 26.497288 ( 0.0000, 0.0000, 0.0000) 69 O 3.235016 0.037530 26.652908 ( 0.0000, 0.0000, 0.0000) 70 O 1.985872 1.550018 24.681014 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016362 7.769895 24.583321 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025848 4.763170 24.602979 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211261 6.300599 24.497062 ( 0.0000, 0.0000, 1.1000) 74 O 0.429326 3.094441 27.188117 ( 0.0000, 0.0000, 0.0000) 75 H -0.328625 3.396556 27.733918 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:15:33 -2.39 +inf -543.880373 3 1 -0.0002 iter: 2 05:16:28 -1.03 -1.50 -733.083337 37 1 -0.0001 iter: 3 05:17:23 -1.48 -1.05 -534.672337 38 1 -0.0002 iter: 4 05:18:17 -1.93 -1.71 -528.838258 4 1 -0.0001 iter: 5 05:19:12 -2.03 -2.22 -528.656297 3 1 -0.0001 iter: 6 05:20:07 -2.97 -2.20 -528.062684 3 1 -0.0001 iter: 7 05:21:01 -3.54 -2.63 -527.993974 3 1 -0.0001 iter: 8 05:21:56 -3.68 -2.87 -527.991988 3 1 -0.0001 iter: 9 05:22:51 -3.86 -2.83 -527.952990 3 1 -0.0002 iter: 10 05:23:45 -4.24 -3.17 -527.949770 2 1 -0.0002 iter: 11 05:24:40 -4.41 -3.28 -527.948427 2 1 -0.0002 iter: 12 05:25:35 -4.72 -3.30 -527.947241 2 1 -0.0002 iter: 13 05:26:29 -4.89 -3.40 -527.948110 2 1 -0.0001 iter: 14 05:27:24 -5.02 -3.35 -527.946574 2 1 -0.0001 iter: 15 05:28:19 -5.24 -3.49 -527.946478 2 1 -0.0001 iter: 16 05:29:13 -5.40 -3.49 -527.945819 2 1 -0.0001 iter: 17 05:30:08 -5.74 -3.63 -527.945743 2 1 -0.0001 iter: 18 05:31:03 -5.76 -3.59 -527.945366 2 1 -0.0001 iter: 19 05:31:57 -5.73 -3.71 -527.945088 2 1 -0.0002 iter: 20 05:32:52 -5.79 -3.75 -527.944993 2 1 -0.0001 iter: 21 05:33:46 -6.07 -3.82 -527.944756 2 1 -0.0001 iter: 22 05:34:41 -6.11 -3.80 -527.944599 2 1 -0.0002 iter: 23 05:35:36 -5.95 -3.95 -527.944481 2 1 -0.0001 iter: 24 05:36:30 -6.09 -4.00 -527.944570 2 1 -0.0001 iter: 25 05:37:25 -6.60 -3.94 -527.944418 2 1 -0.0000 iter: 26 05:38:20 -6.52 -3.92 -527.944422 2 1 -0.0000 iter: 27 05:39:14 -6.44 -4.04 -527.944426 2 1 -0.0000 Converged after 27 iterations. Dipole moment: (-60.122087, -52.050233, -0.120454) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000003) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000010) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, 0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, -0.000004) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000011) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000037) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000004) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, -0.000011) 61 Ru ( 0.000000, 0.000000, 0.000002) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, -0.000001) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, -0.000002) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000000) 71 Ni ( 0.000000, 0.000000, -0.000013) 72 Ni ( 0.000000, 0.000000, -0.000024) 73 Ni ( 0.000000, 0.000000, 0.000026) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +393.733854 Potential: -551.013047 External: +0.000000 XC: -395.564436 Entropy (-ST): -0.423727 Local: +25.111066 -------------------------- Free energy: -528.156289 Extrapolated: -527.944426 Dipole-layer corrected work functions: 5.695704, 6.061153 eV Spin contamination: 0.000108 electrons Fermi level: -5.87843 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97617 0.29199 -5.97617 0.29199 0 344 -5.94652 0.26535 -5.94652 0.26535 0 345 -5.83675 0.10096 -5.83675 0.10096 0 346 -5.81705 0.07553 -5.81704 0.07553 1 343 -5.95442 0.27350 -5.95442 0.27350 1 344 -5.92885 0.24424 -5.92885 0.24423 1 345 -5.87566 0.16206 -5.87566 0.16206 1 346 -5.85529 0.12877 -5.85529 0.12877 Gap: 0.053 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00206 0.03939 -0.35725 1 O -0.00365 0.02222 0.52935 2 O -0.46550 -0.00129 -0.68114 3 O 0.46020 -0.00396 -0.67768 4 O -0.00104 -0.00621 0.01292 5 O 0.00627 0.10964 0.27659 6 O 0.02454 0.00588 -0.05189 7 O -0.03106 0.00739 -0.05232 8 O 0.00760 0.00897 0.00471 9 O 0.00840 0.00626 0.01607 10 O 0.01555 0.00075 0.00730 11 O -0.01507 -0.00060 0.01212 12 O 0.01310 0.00726 0.03455 13 O 0.04354 0.00111 0.02454 14 O -0.00600 -0.01658 -0.37280 15 O -0.00255 -0.03784 0.47755 16 O -0.46443 0.00268 -0.68194 17 O 0.46604 0.00409 -0.68280 18 O 0.00013 0.01044 0.02548 19 O -0.00925 -0.04697 0.42263 20 O -0.00765 -0.00870 -0.06893 21 O 0.00946 -0.01632 -0.06589 22 O 0.00350 -0.04820 0.02682 23 O -0.00212 0.00703 0.02367 24 O 0.01928 -0.01381 -0.00682 25 O -0.02506 -0.01324 0.00077 26 O -0.03313 -0.03394 -0.00855 27 O -0.03607 0.00019 0.01795 28 O 0.02905 -0.02281 0.02595 29 O -0.00621 -0.01805 -0.33974 30 O -0.00206 0.01909 0.60041 31 O -0.45770 -0.00303 -0.67314 32 O 0.45766 -0.00277 -0.67302 33 O -0.00586 0.01731 0.04014 34 O -0.00847 0.00604 0.49410 35 O -0.02510 0.01490 -0.01140 36 O 0.02711 0.01682 -0.01137 37 O 0.00680 0.01556 0.06979 38 O -0.00231 -0.00688 -0.01494 39 O 0.00234 0.00652 -0.00137 40 O -0.00903 0.00415 -0.00056 41 O 0.00491 0.00886 -0.01700 42 O -0.01401 0.02812 -0.00678 43 O 0.00182 -0.01347 -0.00394 44 O 0.00147 0.03064 1.39919 45 O -0.00536 -0.01355 1.43370 46 O 0.00150 -0.01814 1.35169 47 Ru -0.00072 0.01667 1.73424 48 Ru 0.00781 -0.05258 -2.38968 49 Ru 0.00869 0.01267 0.17691 50 Ru 0.01128 0.09134 -0.35667 51 Ru -0.00478 0.00952 0.03279 52 Ru -0.00155 0.01854 -0.01530 53 Ru 0.04141 0.01174 0.00113 54 Ru 0.00632 -0.00377 0.01624 55 Ru -0.00022 -0.00340 1.77249 56 Ru 0.00110 0.11208 -2.36551 57 Ru 0.00205 0.07581 0.18910 58 Ru 0.02197 0.00974 -0.30629 59 Ru 0.00266 0.00420 0.01626 60 Ru 0.00408 -0.00251 0.00812 61 Ru -0.02275 -0.00590 -0.01900 62 Ru 0.00238 -0.01234 1.72839 63 Ru -0.00119 -0.06078 -2.33638 64 Ru 0.00784 -0.08222 0.23140 65 Ru 0.00571 -0.12245 -0.37990 66 Ru 0.00087 -0.00235 0.01321 67 Ru -0.00317 -0.00023 -0.00787 68 O 0.00936 -0.00045 0.01432 69 O -0.00912 0.00954 0.02458 70 O -0.04717 0.02889 0.01646 71 Ni 0.00596 0.00306 0.00940 72 Ni -0.00822 0.01710 -0.00139 73 Ni 0.00185 0.00507 0.01035 74 O 0.02395 0.02954 -0.03510 75 H 0.00615 0.03608 0.00963 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199907 0.008596 20.166902 ( 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 0.032019 -0.020653 23.331778 ( 0.0000, 0.0000, 0.0000) 9 O 3.192968 -0.002974 22.657808 ( 0.0000, 0.0000, 0.0000) 10 O 1.245707 1.566204 21.419930 ( 0.0000, 0.0000, 0.0000) 11 O 5.152161 1.566694 21.427467 ( 0.0000, 0.0000, 0.0000) 12 O 0.001703 0.024800 25.758985 ( 0.0000, 0.0000, 0.0000) 13 O 4.446785 1.509586 24.619857 ( 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 3.200445 3.118450 20.160576 ( 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 0.021704 3.087869 23.425816 ( 0.0000, 0.0000, 0.0000) 23 O 3.196438 3.094133 22.784188 ( 0.0000, 0.0000, 0.0000) 24 O 1.243813 4.647027 21.424760 ( 0.0000, 0.0000, 0.0000) 25 O 5.160614 4.649452 21.437254 ( 0.0000, 0.0000, 0.0000) 26 O -0.156081 3.142943 25.884859 ( 0.0000, 0.0000, 0.0000) 27 O 4.412860 4.789200 24.633724 ( 0.0000, 0.0000, 0.0000) 28 O 2.015113 4.777528 24.727606 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201237 6.212517 20.163689 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047835 6.243410 23.322541 ( 0.0000, 0.0000, 0.0000) 38 O 3.195416 6.225082 22.549107 ( 0.0000, 0.0000, 0.0000) 39 O 1.244891 7.778393 21.386256 ( 0.0000, 0.0000, 0.0000) 40 O 5.157647 7.775696 21.402906 ( 0.0000, 0.0000, 0.0000) 41 O 0.002487 6.281903 25.742136 ( 0.0000, 0.0000, 0.0000) 42 O 4.416240 7.810238 24.635818 ( 0.0000, 0.0000, 0.0000) 43 O 2.015231 7.807462 24.665575 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001796 0.001679 21.410805 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199783 1.564704 21.467487 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220364 -0.015085 24.976655 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027308 1.467540 24.617755 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003088 3.111708 21.453334 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201006 4.632639 21.445336 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.223628 3.278473 24.829428 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002540 6.208227 21.441714 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197199 7.801904 21.433435 ( 0.0000, 0.0000, 0.0000) 68 O 3.322566 3.023807 26.497413 ( 0.0000, 0.0000, 0.0000) 69 O 3.234636 0.037628 26.653262 ( 0.0000, 0.0000, 0.0000) 70 O 1.985093 1.549579 24.681280 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016523 7.769682 24.583407 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025743 4.763466 24.602933 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211383 6.300793 24.497298 ( 0.0000, 0.0000, 1.1000) 74 O 0.429512 3.094643 27.187495 ( 0.0000, 0.0000, 0.0000) 75 H -0.328586 3.395380 27.734342 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:41:45 -3.43 +inf -529.418492 3 1 -0.0000 iter: 2 05:42:40 -2.24 -2.04 -549.245063 3 1 -0.0000 iter: 3 05:43:34 -2.34 -1.44 -528.453095 4 1 -0.0000 iter: 4 05:44:29 -3.47 -2.31 -528.003096 3 1 +0.0000 iter: 5 05:45:23 -4.25 -2.80 -527.976911 3 1 +0.0000 iter: 6 05:46:18 -4.25 -2.98 -527.957706 3 1 +0.0000 iter: 7 05:47:13 -4.17 -3.17 -527.963262 3 1 +0.0000 iter: 8 05:48:07 -4.69 -3.06 -527.949733 3 1 +0.0001 iter: 9 05:49:02 -5.08 -3.37 -527.946393 2 1 +0.0001 iter: 10 05:49:56 -5.37 -3.65 -527.946100 2 1 +0.0001 iter: 11 05:50:51 -5.70 -3.72 -527.946100 2 1 +0.0001 iter: 12 05:51:46 -6.09 -3.74 -527.946584 2 1 +0.0001 iter: 13 05:52:40 -5.93 -3.64 -527.945826 2 1 +0.0001 iter: 14 05:53:35 -5.73 -3.91 -527.945663 2 1 +0.0001 iter: 15 05:54:29 -5.95 -3.98 -527.945497 2 1 +0.0000 iter: 16 05:55:24 -6.23 -4.00 -527.946469 2 1 +0.0001 iter: 17 05:56:19 -6.25 -3.65 -527.945349 2 1 +0.0000 iter: 18 05:57:13 -6.57 -4.11 -527.945251 2 1 +0.0001 Converged after 18 iterations. Dipole moment: (-60.131123, -52.068478, -0.118951) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000056) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000008) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, 0.000001) 28 O ( 0.000000, 0.000000, 0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, 0.000001) 43 O ( 0.000000, 0.000000, 0.000002) 44 O ( 0.000000, 0.000000, -0.000001) 45 O ( 0.000000, 0.000000, -0.000002) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000011) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000003) 52 Ru ( 0.000000, 0.000000, -0.000013) 53 Ru ( 0.000000, 0.000000, 0.000003) 54 Ru ( 0.000000, 0.000000, 0.000033) 55 Ru ( 0.000000, 0.000000, -0.000001) 56 Ru ( 0.000000, 0.000000, -0.000005) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000015) 61 Ru ( 0.000000, 0.000000, 0.000005) 62 Ru ( 0.000000, 0.000000, -0.000001) 63 Ru ( 0.000000, 0.000000, 0.000003) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000005) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000008) 72 Ni ( 0.000000, 0.000000, -0.000003) 73 Ni ( 0.000000, 0.000000, 0.000062) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.250707 Potential: -552.434905 External: +0.000000 XC: -395.667045 Entropy (-ST): -0.423039 Local: +25.117510 -------------------------- Free energy: -528.156770 Extrapolated: -527.945251 Dipole-layer corrected work functions: 5.700284, 6.061171 eV Spin contamination: 0.000101 electrons Fermi level: -5.88073 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97819 0.29179 -5.97819 0.29179 0 344 -5.94983 0.26644 -5.94983 0.26644 0 345 -5.83859 0.10032 -5.83859 0.10032 0 346 -5.81926 0.07543 -5.81925 0.07542 1 343 -5.95764 0.27440 -5.95764 0.27440 1 344 -5.93029 0.24312 -5.93027 0.24309 1 345 -5.87904 0.16385 -5.87904 0.16385 1 346 -5.85731 0.12834 -5.85731 0.12833 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00236 0.03903 -0.35878 1 O -0.00362 0.02200 0.53959 2 O -0.46079 -0.00118 -0.69155 3 O 0.45557 -0.00394 -0.68809 4 O 0.00172 -0.01196 0.01014 5 O 0.00520 0.10928 0.27818 6 O 0.02535 0.00571 -0.05265 7 O -0.03159 0.00715 -0.05343 8 O 0.01658 0.00779 0.01222 9 O 0.00948 0.02822 0.02392 10 O 0.02652 0.00470 -0.00129 11 O -0.02343 -0.00482 0.00666 12 O 0.02368 0.01403 0.01512 13 O 0.05556 0.00861 0.00129 14 O -0.00604 -0.01594 -0.37564 15 O -0.00246 -0.03774 0.49064 16 O -0.45994 0.00249 -0.69201 17 O 0.46157 0.00382 -0.69283 18 O 0.00073 0.00999 0.02276 19 O -0.00924 -0.04741 0.43582 20 O -0.00768 -0.00871 -0.06867 21 O 0.00967 -0.01615 -0.06579 22 O -0.00473 -0.06790 0.01918 23 O -0.00101 -0.01572 0.06603 24 O 0.01706 -0.02275 -0.01383 25 O -0.02740 -0.01761 -0.00782 26 O 0.01310 -0.00016 -0.01053 27 O -0.02021 -0.01315 0.01540 28 O 0.06777 0.00736 0.00807 29 O -0.00590 -0.01802 -0.34387 30 O -0.00186 0.01946 0.61434 31 O -0.45293 -0.00289 -0.68335 32 O 0.45287 -0.00259 -0.68318 33 O -0.00552 0.01664 0.05446 34 O -0.00859 0.00515 0.50222 35 O -0.02416 0.01522 -0.01279 36 O 0.02608 0.01689 -0.01289 37 O 0.00496 -0.02040 0.09565 38 O -0.00183 -0.02411 0.00496 39 O 0.00483 0.00984 -0.00160 40 O -0.00814 0.00806 0.00059 41 O 0.00231 0.01386 -0.04485 42 O -0.03239 -0.01226 -0.01440 43 O -0.01740 -0.00650 -0.00260 44 O 0.00150 0.03030 1.40129 45 O -0.00518 -0.01316 1.43324 46 O 0.00140 -0.01818 1.35468 47 Ru -0.00077 0.01621 1.68439 48 Ru 0.00772 -0.05167 -2.39085 49 Ru 0.00897 0.01086 0.18456 50 Ru 0.01092 0.08896 -0.34278 51 Ru -0.00182 0.00923 0.01576 52 Ru -0.00545 0.00675 -0.00310 53 Ru -0.01791 0.00149 -0.03005 54 Ru 0.01046 -0.01561 0.00672 55 Ru -0.00030 -0.00319 1.72399 56 Ru 0.00109 0.11108 -2.36620 57 Ru 0.00228 0.07622 0.19337 58 Ru 0.02193 0.00775 -0.29489 59 Ru 0.00421 0.00046 0.00015 60 Ru 0.00281 0.02999 0.00166 61 Ru 0.01309 0.01629 -0.02782 62 Ru 0.00234 -0.01200 1.67909 63 Ru -0.00127 -0.06063 -2.33751 64 Ru 0.00695 -0.08101 0.23433 65 Ru 0.00589 -0.11838 -0.36843 66 Ru 0.00138 -0.00014 0.02102 67 Ru -0.00542 -0.01650 -0.02151 68 O 0.01313 -0.00330 0.01658 69 O -0.01755 0.00749 0.04874 70 O -0.06517 -0.01059 -0.00297 71 Ni 0.01997 0.00363 0.00692 72 Ni -0.02312 0.01738 0.00113 73 Ni 0.00102 -0.00371 0.00477 74 O -0.02693 0.01416 -0.00965 75 H 0.01426 0.02957 -0.00113 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.200412 0.001425 20.163952 ( 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 0.039580 -0.016823 23.346038 ( 0.0000, 0.0000, 0.0000) 9 O 3.198752 0.002367 22.674555 ( 0.0000, 0.0000, 0.0000) 10 O 1.258170 1.567081 21.417238 ( 0.0000, 0.0000, 0.0000) 11 O 5.142773 1.564702 21.430276 ( 0.0000, 0.0000, 0.0000) 12 O 0.014770 0.027360 25.763570 ( 0.0000, 0.0000, 0.0000) 13 O 4.471717 1.520170 24.633395 ( 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 3.201109 3.117359 20.172556 ( 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 0.019856 3.058686 23.437941 ( 0.0000, 0.0000, 0.0000) 23 O 3.192891 3.091241 22.809581 ( 0.0000, 0.0000, 0.0000) 24 O 1.256302 4.635516 21.415047 ( 0.0000, 0.0000, 0.0000) 25 O 5.144609 4.640385 21.430183 ( 0.0000, 0.0000, 0.0000) 26 O -0.182705 3.130903 25.876977 ( 0.0000, 0.0000, 0.0000) 27 O 4.396367 4.778693 24.642441 ( 0.0000, 0.0000, 0.0000) 28 O 2.050148 4.779378 24.731174 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196185 6.223653 20.189687 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.050876 6.238038 23.342396 ( 0.0000, 0.0000, 0.0000) 38 O 3.193593 6.211911 22.533237 ( 0.0000, 0.0000, 0.0000) 39 O 1.248825 7.781085 21.382691 ( 0.0000, 0.0000, 0.0000) 40 O 5.151808 7.776297 21.401771 ( 0.0000, 0.0000, 0.0000) 41 O 0.005952 6.284254 25.740230 ( 0.0000, 0.0000, 0.0000) 42 O 4.405950 7.812925 24.616920 ( 0.0000, 0.0000, 0.0000) 43 O 2.016124 7.817017 24.654689 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001493 0.000921 21.427940 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202666 1.566835 21.456893 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.253561 -0.011877 24.986696 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.032000 1.471050 24.623085 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003877 3.112583 21.454144 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203579 4.618891 21.444491 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208669 3.274697 24.830606 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002296 6.204925 21.427262 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196402 7.808541 21.428336 ( 0.0000, 0.0000, 0.0000) 68 O 3.331227 3.020525 26.502254 ( 0.0000, 0.0000, 0.0000) 69 O 3.223319 0.041985 26.662975 ( 0.0000, 0.0000, 0.0000) 70 O 1.959086 1.538710 24.690469 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.020280 7.761197 24.585845 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.023157 4.774639 24.600808 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.215582 6.307554 24.505110 ( 0.0000, 0.0000, 1.1000) 74 O 0.437622 3.102866 27.168494 ( 0.0000, 0.0000, 0.0000) 75 H -0.328536 3.358267 27.749264 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 05:59:43 -1.37 +inf -528.200753 3 1 +0.0001 iter: 2 06:00:38 -2.28 -2.39 -528.221441 3 1 +0.0001 iter: 3 06:01:33 -2.81 -2.32 -528.122998 3 1 +0.0000 iter: 4 06:02:27 -3.19 -2.36 -527.901747 3 1 +0.0001 iter: 5 06:03:22 -3.47 -2.64 -527.864475 3 1 +0.0001 iter: 6 06:04:16 -3.79 -2.76 -527.850837 3 1 +0.0001 iter: 7 06:05:11 -4.13 -2.87 -527.846655 3 1 +0.0002 iter: 8 06:06:06 -4.24 -2.87 -527.848021 3 1 +0.0002 iter: 9 06:07:00 -4.44 -2.83 -527.837602 2 1 +0.0002 iter: 10 06:07:55 -4.46 -2.98 -527.834278 3 1 +0.0002 iter: 11 06:08:50 -4.28 -3.00 -527.830607 2 1 +0.0003 iter: 12 06:09:44 -4.43 -3.13 -527.831304 3 1 +0.0004 iter: 13 06:10:39 -4.62 -3.06 -527.828935 2 1 +0.0004 iter: 14 06:11:34 -4.64 -3.19 -527.826766 2 1 +0.0005 iter: 15 06:12:28 -4.56 -3.30 -527.826366 2 1 +0.0004 iter: 16 06:13:23 -4.54 -3.36 -527.825934 2 1 +0.0006 iter: 17 06:14:18 -4.92 -3.36 -527.826479 2 1 +0.0003 iter: 18 06:15:12 -5.08 -3.37 -527.825665 2 1 +0.0006 iter: 19 06:16:07 -5.15 -3.47 -527.825889 2 1 +0.0001 iter: 20 06:17:01 -5.45 -3.47 -527.825695 2 1 +0.0003 iter: 21 06:17:56 -5.73 -3.50 -527.825971 2 1 -0.0000 iter: 22 06:18:51 -5.96 -3.48 -527.825627 2 1 -0.0001 iter: 23 06:19:45 -5.93 -3.55 -527.825645 2 1 +0.0002 iter: 24 06:20:40 -5.94 -3.54 -527.825378 2 1 +0.0003 iter: 25 06:21:35 -6.00 -3.60 -527.825434 2 1 +0.0003 iter: 26 06:22:29 -5.98 -3.57 -527.825060 2 1 +0.0004 iter: 27 06:23:24 -5.78 -3.66 -527.824905 2 1 +0.0001 iter: 28 06:24:19 -5.64 -3.69 -527.824603 2 1 +0.0001 iter: 29 06:25:13 -5.67 -3.74 -527.824575 2 1 +0.0001 iter: 30 06:26:08 -5.82 -3.76 -527.824296 2 1 +0.0001 iter: 31 06:27:03 -5.66 -3.83 -527.824187 2 1 +0.0001 iter: 32 06:27:57 -5.78 -3.89 -527.824082 2 1 +0.0001 iter: 33 06:28:52 -5.95 -3.84 -527.824086 2 1 +0.0001 iter: 34 06:29:47 -6.30 -3.88 -527.823997 2 1 +0.0000 iter: 35 06:30:41 -6.21 -3.87 -527.823974 2 1 +0.0001 iter: 36 06:31:36 -6.39 -3.90 -527.823943 2 1 +0.0000 iter: 37 06:32:30 -6.61 -3.86 -527.823968 2 1 +0.0001 iter: 38 06:33:25 -6.91 -3.90 -527.823923 2 1 -0.0001 iter: 39 06:34:20 -6.73 -3.88 -527.823921 2 1 -0.0000 iter: 40 06:35:14 -6.74 -3.92 -527.823901 2 1 -0.0002 iter: 41 06:36:09 -6.86 -3.90 -527.823936 2 1 -0.0002 iter: 42 06:37:04 -7.09 -3.94 -527.823895 2 1 -0.0002 iter: 43 06:37:59 -6.84 -3.94 -527.823910 2 1 -0.0002 iter: 44 06:38:54 -6.70 -4.00 -527.823896 2 1 -0.0002 Converged after 44 iterations. Dipole moment: (-60.412826, -52.863439, -0.118627) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000123) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000008) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, 0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000005) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000002) 45 O ( 0.000000, 0.000000, -0.000004) 46 O ( 0.000000, 0.000000, -0.000002) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000015) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000002) 52 Ru ( 0.000000, 0.000000, -0.000010) 53 Ru ( 0.000000, 0.000000, -0.000005) 54 Ru ( 0.000000, 0.000000, 0.000034) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, -0.000012) 57 Ru ( 0.000000, 0.000000, 0.000003) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, -0.000012) 61 Ru ( 0.000000, 0.000000, -0.000005) 62 Ru ( 0.000000, 0.000000, -0.000002) 63 Ru ( 0.000000, 0.000000, -0.000004) 64 Ru ( 0.000000, 0.000000, 0.000000) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, -0.000000) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, -0.000029) 72 Ni ( 0.000000, 0.000000, -0.000031) 73 Ni ( 0.000000, 0.000000, -0.000017) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.620326 Potential: -551.860574 External: +0.000000 XC: -395.528391 Entropy (-ST): -0.424044 Local: +25.156766 -------------------------- Free energy: -528.035918 Extrapolated: -527.823896 Dipole-layer corrected work functions: 5.699921, 6.059827 eV Spin contamination: 0.000077 electrons Fermi level: -5.87987 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98296 0.29571 -5.98297 0.29571 0 344 -5.95012 0.26765 -5.95013 0.26766 0 345 -5.83414 0.09535 -5.83414 0.09535 0 346 -5.81883 0.07593 -5.81884 0.07594 1 343 -5.95737 0.27496 -5.95738 0.27497 1 344 -5.93349 0.24835 -5.93351 0.24837 1 345 -5.87724 0.16228 -5.87725 0.16229 1 346 -5.85576 0.12724 -5.85577 0.12726 Gap: 0.056 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00134 0.03642 -0.35554 1 O -0.00314 0.01823 0.54650 2 O -0.45627 -0.00090 -0.69308 3 O 0.45219 -0.00345 -0.69014 4 O 0.00329 0.17055 -0.00701 5 O -0.01134 0.11421 0.35548 6 O 0.02514 0.01091 -0.03718 7 O -0.03075 0.01427 -0.03783 8 O -0.04163 -0.11999 -0.17196 9 O 0.02175 0.03386 -0.27518 10 O -0.25458 -0.00745 0.02209 11 O 0.20303 0.02002 0.00465 12 O -0.08111 -0.09350 0.09339 13 O -0.33807 -0.18694 0.01073 14 O -0.00783 -0.01575 -0.37589 15 O -0.00180 -0.03607 0.50828 16 O -0.45813 0.00161 -0.69435 17 O 0.46059 0.00337 -0.69409 18 O 0.02793 -0.05973 -0.37632 19 O -0.01087 -0.04355 0.43582 20 O -0.02745 0.00002 -0.02944 21 O 0.02826 -0.01170 -0.03094 22 O 0.05574 0.36448 -0.32247 23 O -0.02377 -0.08155 -0.24886 24 O -0.31360 0.11214 0.10122 25 O 0.36693 0.06299 0.03387 26 O 0.21919 0.19852 0.13245 27 O 0.27021 0.21165 -0.02588 28 O -0.65490 0.07380 0.00645 29 O -0.00640 -0.01658 -0.35356 30 O 0.00091 0.01941 0.63287 31 O -0.45194 -0.00274 -0.68570 32 O 0.45108 -0.00259 -0.68563 33 O 0.04579 -0.17679 -0.53190 34 O -0.01230 -0.00615 0.47050 35 O -0.02621 0.00166 -0.00728 36 O 0.02814 0.00662 -0.00984 37 O 0.00446 0.01282 -0.36374 38 O -0.00082 0.15105 0.20958 39 O -0.17774 -0.04538 0.08465 40 O 0.18557 0.00042 0.05779 41 O -0.01834 -0.01771 -0.00212 42 O 0.31236 0.01220 0.09744 43 O 0.20796 -0.07842 0.06937 44 O 0.00310 0.02617 1.40287 45 O -0.00527 -0.00842 1.42730 46 O 0.00085 -0.01903 1.35594 47 Ru -0.00088 0.01615 1.67990 48 Ru 0.00575 -0.04516 -2.38222 49 Ru 0.00531 -0.01788 0.10330 50 Ru 0.01264 0.04752 -0.31812 51 Ru 0.11233 0.07379 -0.13640 52 Ru -0.05992 -0.12952 0.42971 53 Ru -0.78908 -0.08131 -0.24197 54 Ru 0.00106 -0.21676 0.06129 55 Ru -0.00060 -0.00597 1.71929 56 Ru 0.00030 0.10524 -2.34878 57 Ru 0.00090 0.07629 0.15376 58 Ru 0.02243 -0.02695 -0.29444 59 Ru -0.00381 -0.23219 -0.02176 60 Ru -0.08489 0.41547 0.19021 61 Ru 0.41010 0.00848 0.20346 62 Ru 0.00205 -0.00844 1.67880 63 Ru -0.00192 -0.05994 -2.32530 64 Ru -0.00430 -0.04325 0.31901 65 Ru 0.01128 -0.04283 -0.34268 66 Ru 0.01395 0.00445 0.29833 67 Ru -0.03991 -0.31434 0.26840 68 O -0.10354 -0.00036 -0.17662 69 O 0.08930 -0.01649 0.05075 70 O 0.60260 0.12244 0.11284 71 Ni 0.06208 0.23355 0.01642 72 Ni -0.04865 -0.31872 0.12365 73 Ni -0.08138 -0.12838 -0.14348 74 O -0.45492 0.02377 0.32561 75 H 0.42218 -0.07104 -0.36425 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199944 0.008161 20.166690 ( 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 0.032596 -0.020306 23.332731 ( 0.0000, 0.0000, 0.0000) 9 O 3.193448 -0.002353 22.658955 ( 0.0000, 0.0000, 0.0000) 10 O 1.246634 1.566358 21.419700 ( 0.0000, 0.0000, 0.0000) 11 O 5.151415 1.566581 21.427707 ( 0.0000, 0.0000, 0.0000) 12 O 0.002785 0.024935 25.759565 ( 0.0000, 0.0000, 0.0000) 13 O 4.448775 1.510415 24.621040 ( 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 3.200528 3.118428 20.161331 ( 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 0.021540 3.085520 23.426872 ( 0.0000, 0.0000, 0.0000) 23 O 3.196126 3.093982 22.786335 ( 0.0000, 0.0000, 0.0000) 24 O 1.244607 4.646038 21.424012 ( 0.0000, 0.0000, 0.0000) 25 O 5.159512 4.648675 21.436694 ( 0.0000, 0.0000, 0.0000) 26 O -0.157882 3.142241 25.884382 ( 0.0000, 0.0000, 0.0000) 27 O 4.411627 4.788303 24.634481 ( 0.0000, 0.0000, 0.0000) 28 O 2.017717 4.777728 24.727947 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200843 6.213342 20.165533 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.048084 6.242909 23.324306 ( 0.0000, 0.0000, 0.0000) 38 O 3.195235 6.224084 22.547947 ( 0.0000, 0.0000, 0.0000) 39 O 1.245103 7.778697 21.386008 ( 0.0000, 0.0000, 0.0000) 40 O 5.157245 7.775870 21.402860 ( 0.0000, 0.0000, 0.0000) 41 O 0.002685 6.282280 25.741609 ( 0.0000, 0.0000, 0.0000) 42 O 4.415480 7.810400 24.634497 ( 0.0000, 0.0000, 0.0000) 43 O 2.015513 7.808048 24.664916 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001600 0.001808 21.412034 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199880 1.564914 21.466863 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222189 -0.014828 24.976767 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027683 1.467668 24.618377 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003178 3.111600 21.453416 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201146 4.632205 21.445467 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222977 3.278224 24.829351 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002512 6.207949 21.441142 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197054 7.802069 21.433119 ( 0.0000, 0.0000, 0.0000) 68 O 3.323241 3.023493 26.497816 ( 0.0000, 0.0000, 0.0000) 69 O 3.233717 0.038148 26.654388 ( 0.0000, 0.0000, 0.0000) 70 O 1.983311 1.548811 24.682058 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016952 7.769447 24.583453 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025169 4.764068 24.602740 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211685 6.301033 24.497754 ( 0.0000, 0.0000, 1.1000) 74 O 0.429688 3.095451 27.186399 ( 0.0000, 0.0000, 0.0000) 75 H -0.328146 3.393159 27.735122 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 06:41:23 -1.43 +inf -528.347764 3 1 -0.0002 iter: 2 06:42:18 -2.23 -2.35 -530.057032 3 1 -0.0001 iter: 3 06:43:13 -2.93 -1.96 -528.293824 3 1 -0.0002 iter: 4 06:44:08 -3.19 -2.32 -528.060758 3 1 -0.0003 iter: 5 06:45:02 -3.79 -2.57 -528.021532 3 1 -0.0003 iter: 6 06:45:57 -3.77 -2.63 -527.979404 3 1 -0.0004 iter: 7 06:46:51 -3.77 -2.84 -527.970966 3 1 -0.0002 iter: 8 06:47:46 -4.11 -2.90 -527.974365 3 1 -0.0001 iter: 9 06:48:41 -4.64 -2.83 -527.970896 3 1 -0.0001 iter: 10 06:49:35 -4.51 -2.84 -527.959118 3 1 -0.0001 iter: 11 06:50:30 -4.21 -3.01 -527.953327 2 1 -0.0001 iter: 12 06:51:25 -4.27 -3.10 -527.953291 3 1 -0.0001 iter: 13 06:52:19 -4.68 -3.07 -527.952223 3 1 -0.0001 iter: 14 06:53:14 -4.64 -3.07 -527.948269 3 1 -0.0001 iter: 15 06:54:09 -4.38 -3.27 -527.947314 2 1 -0.0002 iter: 16 06:55:03 -4.45 -3.38 -527.948124 2 1 +0.0000 iter: 17 06:55:58 -4.83 -3.33 -527.950257 3 1 -0.0000 iter: 18 06:56:53 -5.00 -3.21 -527.947103 2 1 -0.0000 iter: 19 06:57:47 -5.00 -3.49 -527.947060 2 1 -0.0000 iter: 20 06:58:42 -5.26 -3.50 -527.947063 2 1 -0.0000 iter: 21 06:59:36 -5.69 -3.53 -527.947320 2 1 -0.0000 iter: 22 07:00:31 -5.96 -3.42 -527.946924 2 1 -0.0001 iter: 23 07:01:26 -6.01 -3.56 -527.946737 2 1 -0.0000 iter: 24 07:02:20 -5.90 -3.57 -527.946589 2 1 -0.0001 iter: 25 07:03:15 -5.93 -3.61 -527.946607 2 1 -0.0000 iter: 26 07:04:10 -6.14 -3.53 -527.946425 2 1 -0.0001 iter: 27 07:05:04 -5.99 -3.64 -527.946142 2 1 +0.0000 iter: 28 07:05:59 -5.57 -3.71 -527.945968 2 1 -0.0000 iter: 29 07:06:54 -5.57 -3.79 -527.945879 2 1 +0.0000 iter: 30 07:07:48 -5.84 -3.72 -527.945877 2 1 -0.0000 iter: 31 07:08:43 -5.83 -3.81 -527.945690 2 1 +0.0001 iter: 32 07:09:38 -5.66 -3.92 -527.945706 2 1 +0.0000 iter: 33 07:10:32 -5.90 -3.87 -527.945591 2 1 +0.0002 iter: 34 07:11:27 -6.39 -3.89 -527.945659 2 1 +0.0001 iter: 35 07:12:21 -6.43 -3.89 -527.945609 2 1 +0.0003 iter: 36 07:13:16 -6.41 -3.92 -527.945636 2 1 +0.0002 iter: 37 07:14:11 -6.69 -3.89 -527.945579 2 1 +0.0004 iter: 38 07:15:05 -7.05 -3.93 -527.945635 2 1 +0.0003 iter: 39 07:16:00 -6.94 -3.90 -527.945606 2 1 +0.0006 iter: 40 07:16:54 -6.79 -3.94 -527.945627 2 1 +0.0006 iter: 41 07:17:49 -6.86 -3.93 -527.945580 2 1 +0.0008 iter: 42 07:18:44 -7.17 -3.97 -527.945632 2 1 +0.0010 iter: 43 07:19:38 -6.97 -3.95 -527.945596 2 1 +0.0007 iter: 44 07:20:33 -6.70 -4.03 -527.945607 2 1 +0.0010 Converged after 44 iterations. Dipole moment: (-60.164888, -52.184093, -0.119247) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000664) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000001) 1 O ( 0.000000, 0.000000, 0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000002) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000005) 13 O ( 0.000000, 0.000000, 0.000004) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000001) 27 O ( 0.000000, 0.000000, 0.000011) 28 O ( 0.000000, 0.000000, 0.000012) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000002) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000002) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000005) 38 O ( 0.000000, 0.000000, 0.000011) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, 0.000000) 42 O ( 0.000000, 0.000000, 0.000013) 43 O ( 0.000000, 0.000000, 0.000013) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000017) 46 O ( 0.000000, 0.000000, -0.000011) 47 Ru ( 0.000000, 0.000000, 0.000005) 48 Ru ( 0.000000, 0.000000, 0.000111) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, 0.000003) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000034) 53 Ru ( 0.000000, 0.000000, 0.000028) 54 Ru ( 0.000000, 0.000000, 0.000033) 55 Ru ( 0.000000, 0.000000, -0.000005) 56 Ru ( 0.000000, 0.000000, 0.000010) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000007) 60 Ru ( 0.000000, 0.000000, -0.000043) 61 Ru ( 0.000000, 0.000000, 0.000033) 62 Ru ( 0.000000, 0.000000, 0.000013) 63 Ru ( 0.000000, 0.000000, -0.000093) 64 Ru ( 0.000000, 0.000000, 0.000005) 65 Ru ( 0.000000, 0.000000, 0.000001) 66 Ru ( 0.000000, 0.000000, 0.000004) 67 Ru ( 0.000000, 0.000000, -0.000017) 68 O ( 0.000000, 0.000000, -0.000003) 69 O ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, 0.000003) 71 Ni ( 0.000000, 0.000000, 0.000049) 72 Ni ( 0.000000, 0.000000, 0.000086) 73 Ni ( 0.000000, 0.000000, 0.000363) 74 O ( 0.000000, 0.000000, 0.000001) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.451357 Potential: -551.696045 External: +0.000000 XC: -395.613390 Entropy (-ST): -0.423206 Local: +25.124074 -------------------------- Free energy: -528.157210 Extrapolated: -527.945607 Dipole-layer corrected work functions: 5.700872, 6.062658 eV Spin contamination: 0.000286 electrons Fermi level: -5.88177 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97973 0.29215 -5.97972 0.29214 0 344 -5.95063 0.26618 -5.95062 0.26617 0 345 -5.83930 0.09986 -5.83929 0.09985 0 346 -5.82038 0.07553 -5.82032 0.07546 1 343 -5.95841 0.27415 -5.95840 0.27413 1 344 -5.93205 0.24407 -5.93188 0.24384 1 345 -5.87977 0.16334 -5.87975 0.16331 1 346 -5.85841 0.12843 -5.85835 0.12834 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00214 0.04203 -0.36491 1 O -0.00357 0.02154 0.54031 2 O -0.45871 -0.00124 -0.69294 3 O 0.45354 -0.00393 -0.68956 4 O 0.00209 0.00969 0.00960 5 O 0.00320 0.10963 0.30450 6 O 0.02499 0.00743 -0.04810 7 O -0.03129 0.00959 -0.04917 8 O 0.00055 -0.00407 0.00109 9 O 0.00442 0.02677 -0.02383 10 O -0.01766 -0.00258 0.00248 11 O 0.01529 0.00110 0.00273 12 O -0.00453 -0.01230 0.01304 13 O -0.03543 -0.02032 -0.00172 14 O -0.00583 -0.01954 -0.37897 15 O -0.00260 -0.03714 0.48915 16 O -0.45824 0.00242 -0.69324 17 O 0.45998 0.00383 -0.69421 18 O 0.00263 0.00251 -0.02969 19 O -0.01026 -0.04981 0.43557 20 O -0.01031 -0.00599 -0.06048 21 O 0.01148 -0.01486 -0.05911 22 O -0.00003 0.03222 -0.02492 23 O -0.00433 -0.02510 -0.00073 24 O -0.02727 0.00741 0.01561 25 O 0.03444 0.00274 0.01396 26 O -0.00319 0.05560 0.03175 27 O 0.04413 0.01945 -0.00339 28 O -0.08664 0.01360 0.00671 29 O -0.00562 -0.01746 -0.34431 30 O -0.00178 0.01912 0.61322 31 O -0.45105 -0.00284 -0.68514 32 O 0.45088 -0.00255 -0.68499 33 O 0.00507 -0.01228 -0.04260 34 O -0.00949 0.00457 0.48695 35 O -0.02364 0.01178 -0.00994 36 O 0.02568 0.01410 -0.01176 37 O 0.00140 -0.01493 -0.05836 38 O -0.00186 0.00880 0.07103 39 O -0.02453 0.00028 0.01295 40 O 0.02171 -0.00006 0.01071 41 O 0.00016 0.00145 0.01962 42 O 0.04793 -0.00219 0.00343 43 O 0.01135 0.00312 -0.00363 44 O 0.00178 0.03024 1.39514 45 O -0.00521 -0.01318 1.42673 46 O 0.00135 -0.01833 1.34801 47 Ru -0.00082 0.01648 1.69131 48 Ru 0.00762 -0.05088 -2.39172 49 Ru 0.00929 0.01393 0.17180 50 Ru 0.01110 0.09072 -0.34561 51 Ru 0.00975 0.01883 -0.01585 52 Ru -0.00868 -0.01135 0.05640 53 Ru -0.06909 0.03766 0.00875 54 Ru -0.00746 -0.06893 0.01905 55 Ru -0.00021 -0.00347 1.72904 56 Ru 0.00096 0.11089 -2.36600 57 Ru 0.00220 0.07636 0.20692 58 Ru 0.02166 0.01281 -0.29836 59 Ru -0.00472 -0.00869 0.02086 60 Ru -0.01030 0.02034 0.01680 61 Ru 0.01963 -0.06573 0.02540 62 Ru 0.00232 -0.01186 1.68352 63 Ru -0.00130 -0.06108 -2.33769 64 Ru 0.00818 -0.08535 0.26444 65 Ru 0.00563 -0.12462 -0.36962 66 Ru 0.00098 -0.02131 0.10913 67 Ru -0.00857 0.00869 0.04569 68 O -0.00928 -0.01017 -0.02049 69 O 0.01222 -0.00352 -0.01007 70 O 0.05268 0.00535 0.00100 71 Ni 0.00242 0.04180 0.01624 72 Ni -0.00245 -0.03376 0.00774 73 Ni -0.00116 0.00755 -0.02138 74 O -0.03165 0.08954 -0.03108 75 H -0.00044 0.02054 0.00416 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199933 0.008669 20.167082 ( 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 0.031977 -0.020649 23.331669 ( 0.0000, 0.0000, 0.0000) 9 O 3.192933 -0.002407 22.657462 ( 0.0000, 0.0000, 0.0000) 10 O 1.245610 1.566203 21.419859 ( 0.0000, 0.0000, 0.0000) 11 O 5.152199 1.566668 21.427424 ( 0.0000, 0.0000, 0.0000) 12 O 0.001697 0.024438 25.759202 ( 0.0000, 0.0000, 0.0000) 13 O 4.446429 1.509350 24.619775 ( 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 3.200479 3.118622 20.160254 ( 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 0.021547 3.088064 23.425772 ( 0.0000, 0.0000, 0.0000) 23 O 3.196443 3.093806 22.784481 ( 0.0000, 0.0000, 0.0000) 24 O 1.243394 4.646939 21.424998 ( 0.0000, 0.0000, 0.0000) 25 O 5.161026 4.649359 21.437475 ( 0.0000, 0.0000, 0.0000) 26 O -0.155684 3.143855 25.885248 ( 0.0000, 0.0000, 0.0000) 27 O 4.413563 4.789098 24.633722 ( 0.0000, 0.0000, 0.0000) 28 O 2.014217 4.777674 24.727565 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201329 6.212315 20.163239 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047814 6.243030 23.321909 ( 0.0000, 0.0000, 0.0000) 38 O 3.195369 6.225086 22.550094 ( 0.0000, 0.0000, 0.0000) 39 O 1.244567 7.778444 21.386453 ( 0.0000, 0.0000, 0.0000) 40 O 5.157892 7.775767 21.403089 ( 0.0000, 0.0000, 0.0000) 41 O 0.002426 6.281999 25.742134 ( 0.0000, 0.0000, 0.0000) 42 O 4.416636 7.809992 24.636183 ( 0.0000, 0.0000, 0.0000) 43 O 2.015322 7.807387 24.665828 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001931 0.002011 21.410265 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199542 1.564698 21.468205 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218880 -0.014548 24.976216 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027130 1.466333 24.618144 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003031 3.111517 21.453578 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200823 4.633279 21.445837 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224272 3.277643 24.829032 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002514 6.207808 21.444003 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197019 7.801839 21.434226 ( 0.0000, 0.0000, 0.0000) 68 O 3.322636 3.023579 26.497474 ( 0.0000, 0.0000, 0.0000) 69 O 3.234721 0.037730 26.653371 ( 0.0000, 0.0000, 0.0000) 70 O 1.985692 1.549535 24.681030 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016589 7.770751 24.583316 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025354 4.762710 24.602883 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211416 6.300563 24.496768 ( 0.0000, 0.0000, 1.1000) 74 O 0.429148 3.095463 27.187599 ( 0.0000, 0.0000, 0.0000) 75 H -0.328436 3.395471 27.734357 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:23:04 -3.33 +inf -528.054900 3 1 +0.0013 iter: 2 07:23:58 -3.20 -2.60 -529.461225 3 1 +0.0012 iter: 3 07:24:53 -3.45 -2.01 -527.947829 3 1 +0.0017 iter: 4 07:25:49 -4.23 -3.41 -527.947011 2 1 +0.0020 iter: 5 07:26:44 -4.83 -3.45 -527.945892 3 1 +0.0013 iter: 6 07:27:38 -4.99 -3.69 -527.945406 2 1 +0.0011 iter: 7 07:28:33 -5.55 -3.73 -527.945269 2 1 +0.0012 iter: 8 07:29:27 -5.86 -3.87 -527.945144 2 1 +0.0010 iter: 9 07:30:22 -6.00 -3.79 -527.944953 2 1 +0.0013 iter: 10 07:31:17 -6.21 -4.01 -527.944878 2 1 +0.0006 Converged after 10 iterations. Dipole moment: (-60.129376, -52.158814, -0.119286) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000347) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, 0.000002) 2 O ( 0.000000, 0.000000, 0.000001) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000002) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000006) 13 O ( 0.000000, 0.000000, 0.000003) 14 O ( 0.000000, 0.000000, 0.000001) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000004) 19 O ( 0.000000, 0.000000, 0.000001) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000003) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, 0.000006) 28 O ( 0.000000, 0.000000, 0.000006) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000003) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, -0.000001) 34 O ( 0.000000, 0.000000, -0.000001) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000002) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, 0.000006) 43 O ( 0.000000, 0.000000, 0.000006) 44 O ( 0.000000, 0.000000, 0.000002) 45 O ( 0.000000, 0.000000, 0.000018) 46 O ( 0.000000, 0.000000, -0.000012) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, 0.000080) 49 Ru ( 0.000000, 0.000000, 0.000004) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000007) 52 Ru ( 0.000000, 0.000000, -0.000028) 53 Ru ( 0.000000, 0.000000, 0.000016) 54 Ru ( 0.000000, 0.000000, 0.000031) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, 0.000006) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000005) 60 Ru ( 0.000000, 0.000000, -0.000042) 61 Ru ( 0.000000, 0.000000, 0.000022) 62 Ru ( 0.000000, 0.000000, 0.000007) 63 Ru ( 0.000000, 0.000000, -0.000066) 64 Ru ( 0.000000, 0.000000, 0.000008) 65 Ru ( 0.000000, 0.000000, 0.000002) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, -0.000030) 68 O ( 0.000000, 0.000000, -0.000002) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, 0.000002) 71 Ni ( 0.000000, 0.000000, 0.000027) 72 Ni ( 0.000000, 0.000000, 0.000056) 73 Ni ( 0.000000, 0.000000, 0.000203) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.638307 Potential: -551.861477 External: +0.000000 XC: -395.638075 Entropy (-ST): -0.423093 Local: +25.127914 -------------------------- Free energy: -528.156424 Extrapolated: -527.944878 Dipole-layer corrected work functions: 5.700266, 6.062170 eV Spin contamination: 0.000267 electrons Fermi level: -5.88122 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97794 0.29125 -5.97793 0.29124 0 344 -5.95043 0.26655 -5.95042 0.26655 0 345 -5.83901 0.10022 -5.83900 0.10021 0 346 -5.81961 0.07527 -5.81957 0.07523 1 343 -5.95827 0.27454 -5.95826 0.27453 1 344 -5.93077 0.24309 -5.93066 0.24296 1 345 -5.87961 0.16399 -5.87960 0.16397 1 346 -5.85770 0.12818 -5.85767 0.12813 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00248 0.04195 -0.36104 1 O -0.00392 0.02232 0.54068 2 O -0.46120 -0.00113 -0.69276 3 O 0.45593 -0.00389 -0.68928 4 O 0.00078 -0.00102 0.01081 5 O 0.00473 0.10718 0.30961 6 O 0.02527 0.00550 -0.05224 7 O -0.03161 0.00714 -0.05296 8 O 0.00516 0.01242 0.02529 9 O 0.00396 0.01169 -0.03099 10 O -0.00544 -0.00540 0.00483 11 O 0.00896 0.00752 0.00286 12 O 0.00293 -0.00369 -0.01671 13 O -0.00214 0.02668 -0.01852 14 O -0.00595 -0.02128 -0.37701 15 O -0.00263 -0.03742 0.48645 16 O -0.45990 0.00255 -0.69344 17 O 0.46150 0.00389 -0.69427 18 O -0.00367 0.02252 -0.02623 19 O -0.00835 -0.04376 0.42857 20 O -0.00578 -0.00915 -0.07240 21 O 0.00748 -0.01635 -0.06902 22 O -0.00168 0.03266 -0.01613 23 O -0.00000 -0.02381 -0.01606 24 O -0.00254 0.02266 -0.00075 25 O 0.02028 0.01521 0.00359 26 O 0.00096 0.05546 0.02617 27 O 0.01920 0.00127 -0.00653 28 O -0.06578 0.01216 -0.01388 29 O -0.00598 -0.01611 -0.34210 30 O -0.00205 0.01881 0.60906 31 O -0.45299 -0.00297 -0.68453 32 O 0.45302 -0.00269 -0.68433 33 O 0.00078 -0.03002 -0.00925 34 O -0.00751 0.00593 0.44646 35 O -0.02446 0.01584 -0.01144 36 O 0.02627 0.01721 -0.01053 37 O 0.00116 -0.00084 -0.05648 38 O 0.00071 0.01216 0.08864 39 O -0.00164 0.00256 -0.00202 40 O -0.00113 -0.00305 -0.00260 41 O 0.00032 0.00753 0.00164 42 O 0.03761 -0.03041 -0.01642 43 O -0.01359 0.02077 0.00020 44 O 0.00145 0.03089 1.40064 45 O -0.00536 -0.01360 1.43261 46 O 0.00137 -0.01829 1.35424 47 Ru -0.00078 0.01649 1.68851 48 Ru 0.00792 -0.05225 -2.38995 49 Ru 0.00976 0.00843 0.18872 50 Ru 0.01079 0.09122 -0.34883 51 Ru -0.01286 -0.00122 0.03169 52 Ru 0.00711 0.01886 -0.03675 53 Ru 0.06014 -0.00958 0.01503 54 Ru 0.00826 0.02968 0.00728 55 Ru -0.00023 -0.00327 1.72733 56 Ru 0.00121 0.11161 -2.36583 57 Ru 0.00268 0.07718 0.20121 58 Ru 0.02217 0.01491 -0.29461 59 Ru 0.00454 0.00460 -0.00105 60 Ru 0.01011 -0.01283 -0.01628 61 Ru -0.01504 0.02248 -0.01465 62 Ru 0.00233 -0.01220 1.68278 63 Ru -0.00116 -0.06057 -2.33607 64 Ru 0.00772 -0.08049 0.24203 65 Ru 0.00575 -0.12813 -0.36761 66 Ru -0.00049 0.01074 -0.04920 67 Ru 0.00461 0.00309 -0.04962 68 O -0.00367 0.01248 -0.00572 69 O 0.01606 -0.00473 -0.00865 70 O 0.02377 -0.01778 -0.01396 71 Ni -0.00173 -0.02002 0.01843 72 Ni -0.00854 0.01847 0.00426 73 Ni 0.00260 -0.00292 0.01289 74 O 0.01447 0.05509 -0.06599 75 H -0.01227 0.06691 0.01088 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199897 0.009043 20.167819 ( 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 0.031357 -0.020725 23.330757 ( 0.0000, 0.0000, 0.0000) 9 O 3.192543 -0.002312 22.655728 ( 0.0000, 0.0000, 0.0000) 10 O 1.244645 1.565919 21.420238 ( 0.0000, 0.0000, 0.0000) 11 O 5.152921 1.566869 21.427247 ( 0.0000, 0.0000, 0.0000) 12 O 0.000675 0.023834 25.758539 ( 0.0000, 0.0000, 0.0000) 13 O 4.444462 1.508883 24.617826 ( 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 3.200301 3.119316 20.158973 ( 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 0.021659 3.090726 23.424451 ( 0.0000, 0.0000, 0.0000) 23 O 3.196775 3.093349 22.782271 ( 0.0000, 0.0000, 0.0000) 24 O 1.242407 4.648289 21.425761 ( 0.0000, 0.0000, 0.0000) 25 O 5.162542 4.650342 21.438123 ( 0.0000, 0.0000, 0.0000) 26 O -0.153431 3.146348 25.886038 ( 0.0000, 0.0000, 0.0000) 27 O 4.415547 4.789818 24.632651 ( 0.0000, 0.0000, 0.0000) 28 O 2.009860 4.777500 24.726695 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201713 6.210936 20.161312 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047529 6.243458 23.319786 ( 0.0000, 0.0000, 0.0000) 38 O 3.195571 6.226302 22.553446 ( 0.0000, 0.0000, 0.0000) 39 O 1.244120 7.778317 21.386667 ( 0.0000, 0.0000, 0.0000) 40 O 5.158352 7.775674 21.403026 ( 0.0000, 0.0000, 0.0000) 41 O 0.002137 6.281792 25.742252 ( 0.0000, 0.0000, 0.0000) 42 O 4.418076 7.809128 24.637581 ( 0.0000, 0.0000, 0.0000) 43 O 2.014586 7.806899 24.666737 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002010 0.002099 21.408884 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199411 1.564654 21.468465 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217024 -0.015063 24.975886 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.026859 1.466197 24.617791 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003014 3.111759 21.453512 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200800 4.634556 21.445629 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.225017 3.278624 24.828582 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002541 6.208204 21.444614 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197142 7.801522 21.434019 ( 0.0000, 0.0000, 0.0000) 68 O 3.321912 3.024187 26.497329 ( 0.0000, 0.0000, 0.0000) 69 O 3.236019 0.037192 26.652455 ( 0.0000, 0.0000, 0.0000) 70 O 1.987832 1.550193 24.679497 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016324 7.771169 24.583398 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025531 4.762311 24.603153 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211162 6.300027 24.496150 ( 0.0000, 0.0000, 1.1000) 74 O 0.428864 3.095528 27.188822 ( 0.0000, 0.0000, 0.0000) 75 H -0.328932 3.399700 27.733121 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:33:47 -3.42 +inf -528.143465 3 1 +0.0006 iter: 2 07:34:41 -3.02 -2.48 -530.490248 3 1 +0.0002 iter: 3 07:35:36 -3.49 -1.94 -528.218785 4 1 +0.0006 iter: 4 07:36:31 -3.42 -2.42 -527.946490 3 1 +0.0009 iter: 5 07:37:25 -4.42 -3.39 -527.945151 2 1 +0.0010 iter: 6 07:38:20 -4.53 -3.43 -527.942748 2 1 +0.0007 iter: 7 07:39:15 -5.35 -3.65 -527.942174 2 1 +0.0002 iter: 8 07:40:09 -5.53 -3.85 -527.942361 2 1 +0.0003 iter: 9 07:41:04 -6.01 -3.76 -527.941872 2 1 -0.0001 iter: 10 07:41:58 -6.55 -3.96 -527.941793 2 1 -0.0003 iter: 11 07:42:53 -6.51 -4.02 -527.941654 2 1 -0.0003 Converged after 11 iterations. Dipole moment: (-60.110942, -52.083252, -0.119666) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000245) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000002) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000001) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, -0.000003) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000006) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000002) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000002) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000002) 23 O ( 0.000000, 0.000000, -0.000002) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000001) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, 0.000004) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000008) 45 O ( 0.000000, 0.000000, -0.000001) 46 O ( 0.000000, 0.000000, -0.000016) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, 0.000024) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000015) 53 Ru ( 0.000000, 0.000000, -0.000010) 54 Ru ( 0.000000, 0.000000, 0.000020) 55 Ru ( 0.000000, 0.000000, -0.000002) 56 Ru ( 0.000000, 0.000000, -0.000037) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, -0.000024) 61 Ru ( 0.000000, 0.000000, -0.000011) 62 Ru ( 0.000000, 0.000000, 0.000009) 63 Ru ( 0.000000, 0.000000, -0.000084) 64 Ru ( 0.000000, 0.000000, 0.000008) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, -0.000014) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, -0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 Ni ( 0.000000, 0.000000, -0.000022) 72 Ni ( 0.000000, 0.000000, -0.000032) 73 Ni ( 0.000000, 0.000000, -0.000004) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.537187 Potential: -551.768703 External: +0.000000 XC: -395.622588 Entropy (-ST): -0.423407 Local: +25.124153 -------------------------- Free energy: -528.153358 Extrapolated: -527.941654 Dipole-layer corrected work functions: 5.699426, 6.062483 eV Spin contamination: 0.000142 electrons Fermi level: -5.88095 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97666 0.29049 -5.97666 0.29049 0 344 -5.95107 0.26752 -5.95111 0.26756 0 345 -5.83892 0.10047 -5.83893 0.10048 0 346 -5.81997 0.07599 -5.81997 0.07600 1 343 -5.95890 0.27540 -5.95893 0.27543 1 344 -5.92886 0.24091 -5.92889 0.24096 1 345 -5.87987 0.16485 -5.87987 0.16486 1 346 -5.85725 0.12789 -5.85727 0.12792 Gap: 0.049 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00240 0.04055 -0.36298 1 O -0.00386 0.02275 0.53774 2 O -0.45708 -0.00123 -0.69492 3 O 0.45176 -0.00397 -0.69146 4 O -0.00048 -0.01647 0.01870 5 O 0.00639 0.10999 0.28438 6 O 0.02567 0.00548 -0.05397 7 O -0.03207 0.00685 -0.05468 8 O 0.00786 0.02052 -0.00659 9 O 0.00917 0.00804 0.00810 10 O 0.01863 -0.00236 -0.00042 11 O -0.01971 0.00339 0.00191 12 O 0.01378 0.00483 0.01097 13 O 0.06153 0.03042 -0.00752 14 O -0.00703 -0.01771 -0.37824 15 O -0.00264 -0.03780 0.48078 16 O -0.45570 0.00277 -0.69523 17 O 0.45728 0.00400 -0.69622 18 O -0.00590 0.03223 0.01334 19 O -0.00804 -0.04590 0.43028 20 O -0.00429 -0.00896 -0.07735 21 O 0.00627 -0.01603 -0.07399 22 O 0.00256 -0.05160 0.01158 23 O -0.00133 -0.02352 0.01695 24 O 0.02615 0.00767 -0.01212 25 O -0.03086 0.00369 -0.00430 26 O -0.00757 0.01248 -0.01846 27 O -0.02960 -0.00870 0.00040 28 O 0.00410 -0.01250 -0.00300 29 O -0.00574 -0.01806 -0.34476 30 O -0.00216 0.01887 0.60615 31 O -0.44879 -0.00308 -0.68639 32 O 0.44884 -0.00274 -0.68614 33 O -0.01000 -0.00709 0.07606 34 O -0.00818 0.00663 0.50108 35 O -0.02299 0.01576 -0.01514 36 O 0.02505 0.01704 -0.01435 37 O 0.00665 0.00902 0.09939 38 O -0.00208 -0.00391 0.05654 39 O 0.00865 0.00405 -0.00880 40 O -0.02123 -0.00144 -0.00956 41 O 0.00129 0.01315 -0.03746 42 O -0.02179 -0.01808 -0.02156 43 O -0.03765 0.00205 -0.01126 44 O 0.00128 0.03073 1.40954 45 O -0.00528 -0.01429 1.44437 46 O 0.00149 -0.01744 1.36474 47 Ru -0.00066 0.01658 1.68638 48 Ru 0.00794 -0.05152 -2.38153 49 Ru 0.00939 0.01209 0.18722 50 Ru 0.01076 0.09530 -0.35410 51 Ru -0.01355 -0.00269 0.05786 52 Ru 0.00558 0.02737 -0.04509 53 Ru 0.09786 0.01032 0.00153 54 Ru 0.00963 0.03436 -0.00439 55 Ru -0.00011 -0.00306 1.72517 56 Ru 0.00113 0.11082 -2.35773 57 Ru 0.00180 0.07992 0.19768 58 Ru 0.02216 0.01521 -0.29901 59 Ru 0.00461 0.01378 0.00782 60 Ru 0.01045 -0.04252 -0.01934 61 Ru -0.03429 -0.00176 -0.01177 62 Ru 0.00236 -0.01250 1.67999 63 Ru -0.00121 -0.06058 -2.32880 64 Ru 0.00798 -0.08799 0.22416 65 Ru 0.00544 -0.13123 -0.37755 66 Ru 0.00056 0.00395 -0.05995 67 Ru 0.00067 0.01804 -0.03211 68 O 0.00139 0.00847 -0.00594 69 O 0.00366 0.01243 0.01851 70 O -0.07806 -0.00730 -0.00489 71 Ni 0.00487 -0.04874 0.00966 72 Ni -0.00995 0.05732 -0.00677 73 Ni 0.00505 0.00786 0.02741 74 O 0.04541 0.10110 -0.05203 75 H -0.00729 0.07739 0.01374 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199883 0.008741 20.167853 ( 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 0.031503 -0.020542 23.331082 ( 0.0000, 0.0000, 0.0000) 9 O 3.192840 -0.002006 22.656354 ( 0.0000, 0.0000, 0.0000) 10 O 1.245109 1.565927 21.420176 ( 0.0000, 0.0000, 0.0000) 11 O 5.152500 1.566866 21.427344 ( 0.0000, 0.0000, 0.0000) 12 O 0.001130 0.023736 25.758708 ( 0.0000, 0.0000, 0.0000) 13 O 4.445585 1.509557 24.618038 ( 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 3.200267 3.119493 20.159274 ( 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 0.021679 3.089624 23.424772 ( 0.0000, 0.0000, 0.0000) 23 O 3.196587 3.093151 22.783008 ( 0.0000, 0.0000, 0.0000) 24 O 1.242899 4.648094 21.425339 ( 0.0000, 0.0000, 0.0000) 25 O 5.161905 4.650157 21.437791 ( 0.0000, 0.0000, 0.0000) 26 O -0.154202 3.146273 25.885622 ( 0.0000, 0.0000, 0.0000) 27 O 4.414850 4.789320 24.632772 ( 0.0000, 0.0000, 0.0000) 28 O 2.010694 4.777463 24.726599 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201432 6.211222 20.162572 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047649 6.243500 23.320847 ( 0.0000, 0.0000, 0.0000) 38 O 3.195503 6.225901 22.553299 ( 0.0000, 0.0000, 0.0000) 39 O 1.244227 7.778445 21.386438 ( 0.0000, 0.0000, 0.0000) 40 O 5.158043 7.775720 21.402829 ( 0.0000, 0.0000, 0.0000) 41 O 0.002218 6.281862 25.742047 ( 0.0000, 0.0000, 0.0000) 42 O 4.417793 7.809056 24.636850 ( 0.0000, 0.0000, 0.0000) 43 O 2.014391 7.807366 24.666351 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001864 0.002065 21.409635 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199547 1.564716 21.467910 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218732 -0.015108 24.976111 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027135 1.466572 24.617918 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003047 3.111932 21.453620 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200958 4.634187 21.445487 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.224188 3.278714 24.828795 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002558 6.208178 21.443483 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197108 7.801789 21.433785 ( 0.0000, 0.0000, 0.0000) 68 O 3.322081 3.024221 26.497562 ( 0.0000, 0.0000, 0.0000) 69 O 3.235792 0.037467 26.652974 ( 0.0000, 0.0000, 0.0000) 70 O 1.986620 1.549760 24.679634 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016537 7.770609 24.583452 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025466 4.763106 24.603103 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211282 6.300261 24.496469 ( 0.0000, 0.0000, 1.1000) 74 O 0.429308 3.096353 27.188222 ( 0.0000, 0.0000, 0.0000) 75 H -0.328952 3.399230 27.733429 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 07:45:23 -3.10 +inf -531.023670 3 1 -0.0003 iter: 2 07:46:18 -1.73 -1.83 -576.821727 35 1 -0.0001 iter: 3 07:47:13 -2.14 -1.32 -529.614028 37 1 -0.0001 iter: 4 07:48:08 -2.60 -2.05 -528.110363 4 1 -0.0002 iter: 5 07:49:02 -2.74 -2.56 -528.088806 3 1 -0.0002 iter: 6 07:49:57 -3.96 -2.57 -527.958104 3 1 -0.0002 iter: 7 07:50:52 -4.42 -3.15 -527.951796 3 1 -0.0004 iter: 8 07:51:46 -4.53 -3.28 -527.948540 3 1 -0.0001 iter: 9 07:52:41 -5.18 -3.39 -527.945227 3 1 +0.0000 iter: 10 07:53:36 -5.42 -3.62 -527.944398 2 1 +0.0001 iter: 11 07:54:31 -5.67 -3.71 -527.944117 2 1 -0.0001 iter: 12 07:55:25 -6.13 -3.73 -527.944436 2 1 -0.0001 iter: 13 07:56:20 -6.16 -3.71 -527.943975 2 1 -0.0000 iter: 14 07:57:15 -6.16 -3.78 -527.943829 2 1 +0.0001 iter: 15 07:58:09 -6.20 -3.88 -527.943706 2 1 -0.0001 iter: 16 07:59:04 -6.28 -3.94 -527.943732 2 1 +0.0001 iter: 17 07:59:59 -7.00 -3.98 -527.943594 2 1 -0.0001 iter: 18 08:00:54 -6.78 -4.04 -527.943466 2 1 +0.0001 Converged after 18 iterations. Dipole moment: (-60.122949, -52.106088, -0.118117) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000090) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, 0.000000) 12 O ( 0.000000, 0.000000, 0.000005) 13 O ( 0.000000, 0.000000, 0.000001) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000001) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, 0.000002) 28 O ( 0.000000, 0.000000, 0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, 0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000001) 33 O ( 0.000000, 0.000000, -0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, 0.000000) 38 O ( 0.000000, 0.000000, 0.000002) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000002) 42 O ( 0.000000, 0.000000, 0.000002) 43 O ( 0.000000, 0.000000, 0.000003) 44 O ( 0.000000, 0.000000, -0.000003) 45 O ( 0.000000, 0.000000, 0.000008) 46 O ( 0.000000, 0.000000, -0.000014) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, 0.000076) 49 Ru ( 0.000000, 0.000000, 0.000003) 50 Ru ( 0.000000, 0.000000, 0.000001) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000012) 53 Ru ( 0.000000, 0.000000, 0.000006) 54 Ru ( 0.000000, 0.000000, 0.000024) 55 Ru ( 0.000000, 0.000000, -0.000007) 56 Ru ( 0.000000, 0.000000, -0.000016) 57 Ru ( 0.000000, 0.000000, 0.000001) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000004) 60 Ru ( 0.000000, 0.000000, -0.000016) 61 Ru ( 0.000000, 0.000000, 0.000007) 62 Ru ( 0.000000, 0.000000, 0.000018) 63 Ru ( 0.000000, 0.000000, -0.000096) 64 Ru ( 0.000000, 0.000000, 0.000006) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, 0.000003) 67 Ru ( 0.000000, 0.000000, -0.000006) 68 O ( 0.000000, 0.000000, -0.000000) 69 O ( 0.000000, 0.000000, -0.000000) 70 O ( 0.000000, 0.000000, 0.000001) 71 Ni ( 0.000000, 0.000000, 0.000002) 72 Ni ( 0.000000, 0.000000, -0.000000) 73 Ni ( 0.000000, 0.000000, 0.000083) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.965245 Potential: -552.185855 External: +0.000000 XC: -395.626647 Entropy (-ST): -0.422931 Local: +25.115256 -------------------------- Free energy: -528.154932 Extrapolated: -527.943466 Dipole-layer corrected work functions: 5.702321, 6.060678 eV Spin contamination: 0.000227 electrons Fermi level: -5.88150 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97857 0.29150 -5.97857 0.29150 0 344 -5.95022 0.26603 -5.95023 0.26605 0 345 -5.83951 0.10053 -5.83951 0.10053 0 346 -5.82013 0.07555 -5.82012 0.07553 1 343 -5.95813 0.27413 -5.95814 0.27414 1 344 -5.93150 0.24369 -5.93147 0.24364 1 345 -5.87959 0.16348 -5.87958 0.16347 1 346 -5.85806 0.12831 -5.85806 0.12830 Gap: 0.052 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00233 0.03784 -0.37097 1 O -0.00373 0.02200 0.53588 2 O -0.46445 -0.00118 -0.69008 3 O 0.45923 -0.00396 -0.68663 4 O 0.00085 -0.02155 -0.00760 5 O 0.00499 0.11012 0.26417 6 O 0.02559 0.00446 -0.05395 7 O -0.03192 0.00580 -0.05501 8 O 0.01884 0.00488 0.00923 9 O 0.01254 0.00361 0.06028 10 O 0.04392 0.01196 -0.00736 11 O -0.04058 -0.00329 0.00491 12 O 0.03313 0.02201 0.02536 13 O 0.09422 0.01420 0.02250 14 O -0.00602 -0.01459 -0.38780 15 O -0.00240 -0.03765 0.48617 16 O -0.46352 0.00254 -0.69075 17 O 0.46513 0.00386 -0.69151 18 O -0.00036 0.01455 0.06914 19 O -0.00880 -0.04703 0.43425 20 O -0.00466 -0.00891 -0.07421 21 O 0.00669 -0.01600 -0.07136 22 O -0.00351 -0.12345 0.05197 23 O -0.00256 0.00201 0.07757 24 O 0.05080 -0.03810 -0.02063 25 O -0.07708 -0.02676 -0.01108 26 O 0.00924 -0.04813 -0.05020 27 O -0.08529 -0.02571 0.00906 28 O 0.17183 -0.01497 0.00719 29 O -0.00592 -0.01826 -0.35599 30 O -0.00198 0.01933 0.61103 31 O -0.45640 -0.00292 -0.68179 32 O 0.45638 -0.00260 -0.68159 33 O -0.01197 0.04794 0.11244 34 O -0.00900 0.00501 0.51441 35 O -0.02406 0.01655 -0.01308 36 O 0.02598 0.01808 -0.01305 37 O 0.00435 -0.00725 0.19495 38 O -0.00453 -0.03791 -0.07731 39 O 0.02590 0.01378 -0.00555 40 O -0.03093 0.01086 -0.00363 41 O 0.00565 0.02025 -0.06179 42 O -0.08282 0.02660 -0.03105 43 O -0.01701 -0.00045 -0.02114 44 O 0.00123 0.03004 1.40609 45 O -0.00512 -0.01310 1.43854 46 O 0.00133 -0.01789 1.36013 47 Ru -0.00077 0.01634 1.67233 48 Ru 0.00771 -0.05262 -2.39745 49 Ru 0.00930 0.01129 0.18953 50 Ru 0.01100 0.09160 -0.35262 51 Ru -0.00910 -0.00359 0.02449 52 Ru -0.00120 0.03038 -0.03068 53 Ru 0.02436 -0.00211 -0.02462 54 Ru 0.00908 0.03834 -0.00893 55 Ru -0.00019 -0.00300 1.71177 56 Ru 0.00110 0.11034 -2.37368 57 Ru 0.00190 0.07887 0.18690 58 Ru 0.02208 0.01080 -0.30144 59 Ru 0.00630 0.00472 -0.00508 60 Ru 0.00668 -0.00793 0.00446 61 Ru -0.00561 0.02447 -0.02863 62 Ru 0.00235 -0.01239 1.66642 63 Ru -0.00121 -0.05908 -2.34442 64 Ru 0.00718 -0.08468 0.22365 65 Ru 0.00575 -0.12428 -0.37660 66 Ru -0.00063 0.01567 -0.03040 67 Ru -0.00297 -0.01824 -0.02530 68 O 0.01744 -0.00152 -0.00825 69 O -0.02942 0.01579 0.04052 70 O -0.12867 -0.00447 0.01070 71 Ni 0.01824 -0.02567 -0.00491 72 Ni -0.02238 0.03200 -0.01207 73 Ni -0.00342 0.00159 0.03765 74 O -0.01968 0.00887 0.00550 75 H 0.01261 0.03066 0.00783 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199322 0.001849 20.171964 ( 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 0.032645 -0.016120 23.335179 ( 0.0000, 0.0000, 0.0000) 9 O 3.199253 0.006608 22.667501 ( 0.0000, 0.0000, 0.0000) 10 O 1.254097 1.565094 21.419846 ( 0.0000, 0.0000, 0.0000) 11 O 5.143548 1.567423 21.429096 ( 0.0000, 0.0000, 0.0000) 12 O 0.009162 0.018088 25.760561 ( 0.0000, 0.0000, 0.0000) 13 O 4.468846 1.526230 24.615709 ( 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 3.198626 3.126626 20.162579 ( 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 0.022919 3.069654 23.428856 ( 0.0000, 0.0000, 0.0000) 23 O 3.192675 3.085997 22.794786 ( 0.0000, 0.0000, 0.0000) 24 O 1.252362 4.648253 21.416749 ( 0.0000, 0.0000, 0.0000) 25 O 5.150125 4.649183 21.431013 ( 0.0000, 0.0000, 0.0000) 26 O -0.165692 3.153400 25.877420 ( 0.0000, 0.0000, 0.0000) 27 O 4.403813 4.777777 24.632071 ( 0.0000, 0.0000, 0.0000) 28 O 2.016666 4.775662 24.720888 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195165 6.213582 20.190557 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.049815 6.246760 23.342362 ( 0.0000, 0.0000, 0.0000) 38 O 3.194459 6.219521 22.561862 ( 0.0000, 0.0000, 0.0000) 39 O 1.245378 7.781112 21.380743 ( 0.0000, 0.0000, 0.0000) 40 O 5.151338 7.776564 21.397017 ( 0.0000, 0.0000, 0.0000) 41 O 0.003131 6.282368 25.737233 ( 0.0000, 0.0000, 0.0000) 42 O 4.414977 7.803066 24.623032 ( 0.0000, 0.0000, 0.0000) 43 O 2.005298 7.818116 24.659624 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001416 0.001274 21.424639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202719 1.565032 21.454849 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.258394 -0.018020 24.980401 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.033627 1.475190 24.619316 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003633 3.118116 21.457097 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.205030 4.628980 21.440333 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203935 3.283828 24.834032 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003312 6.208600 21.415121 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196631 7.808692 21.428008 ( 0.0000, 0.0000, 0.0000) 68 O 3.323511 3.027473 26.504217 ( 0.0000, 0.0000, 0.0000) 69 O 3.234811 0.043097 26.664251 ( 0.0000, 0.0000, 0.0000) 70 O 1.960806 1.539909 24.677034 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.021371 7.756648 24.584721 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025324 4.783883 24.602957 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.213701 6.304936 24.502429 ( 0.0000, 0.0000, 1.1000) 74 O 0.440636 3.119954 27.177951 ( 0.0000, 0.0000, 0.0000) 75 H -0.332000 3.402510 27.737325 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:03:24 -1.38 +inf -528.093852 4 1 +0.0001 iter: 2 08:04:18 -2.26 -2.47 -528.043894 3 1 +0.0002 iter: 3 08:05:13 -2.83 -2.44 -528.197383 3 1 +0.0000 iter: 4 08:06:08 -3.06 -2.33 -527.899916 3 1 +0.0002 iter: 5 08:07:02 -3.68 -2.68 -527.879550 3 1 +0.0004 iter: 6 08:07:57 -4.00 -2.83 -527.874392 2 1 +0.0001 iter: 7 08:08:51 -4.09 -2.83 -527.915431 3 1 -0.0004 iter: 8 08:09:46 -4.15 -2.64 -527.859399 2 1 -0.0007 iter: 9 08:10:41 -4.25 -2.99 -527.856306 3 1 -0.0004 iter: 10 08:11:35 -4.26 -3.02 -527.852064 3 1 +0.0003 iter: 11 08:12:30 -4.33 -3.11 -527.858006 3 1 +0.0001 iter: 12 08:13:25 -4.58 -2.99 -527.860206 3 1 +0.0006 iter: 13 08:14:19 -4.56 -2.94 -527.847588 3 1 +0.0008 iter: 14 08:15:14 -4.41 -3.27 -527.846564 2 1 +0.0003 iter: 15 08:16:09 -4.50 -3.39 -527.847383 2 1 +0.0000 iter: 16 08:17:03 -4.96 -3.35 -527.851229 3 1 +0.0004 iter: 17 08:17:58 -4.83 -3.15 -527.845950 2 1 +0.0003 iter: 18 08:18:53 -4.91 -3.54 -527.846025 2 1 +0.0006 iter: 19 08:19:47 -5.36 -3.57 -527.846188 2 1 +0.0007 iter: 20 08:20:42 -5.60 -3.57 -527.849197 3 1 +0.0006 iter: 21 08:21:36 -5.60 -3.27 -527.845892 3 1 +0.0009 iter: 22 08:22:31 -5.90 -3.71 -527.845859 2 1 +0.0002 iter: 23 08:23:26 -5.89 -3.75 -527.845800 2 1 +0.0002 iter: 24 08:24:20 -5.53 -3.83 -527.846001 2 1 +0.0002 iter: 25 08:25:15 -5.86 -3.64 -527.845907 2 1 +0.0001 iter: 26 08:26:09 -5.92 -3.81 -527.845501 2 1 +0.0000 iter: 27 08:27:04 -5.86 -4.16 -527.845476 2 1 +0.0000 iter: 28 08:27:59 -6.07 -4.22 -527.845462 2 1 -0.0001 Converged after 28 iterations. Dipole moment: (-60.486834, -52.324183, -0.120733) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000091) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, -0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000002) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000007) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, -0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, -0.000001) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000001) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000002) 38 O ( 0.000000, 0.000000, 0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000008) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000003) 46 O ( 0.000000, 0.000000, -0.000004) 47 Ru ( 0.000000, 0.000000, 0.000001) 48 Ru ( 0.000000, 0.000000, -0.000012) 49 Ru ( 0.000000, 0.000000, 0.000002) 50 Ru ( 0.000000, 0.000000, -0.000002) 51 Ru ( 0.000000, 0.000000, 0.000002) 52 Ru ( 0.000000, 0.000000, -0.000010) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000021) 55 Ru ( 0.000000, 0.000000, -0.000005) 56 Ru ( 0.000000, 0.000000, -0.000014) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000001) 59 Ru ( 0.000000, 0.000000, 0.000003) 60 Ru ( 0.000000, 0.000000, -0.000015) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000013) 63 Ru ( 0.000000, 0.000000, -0.000013) 64 Ru ( 0.000000, 0.000000, 0.000008) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, -0.000003) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, 0.000000) 71 Ni ( 0.000000, 0.000000, -0.000019) 72 Ni ( 0.000000, 0.000000, -0.000016) 73 Ni ( 0.000000, 0.000000, -0.000006) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +391.659391 Potential: -549.355934 External: +0.000000 XC: -395.088394 Entropy (-ST): -0.425720 Local: +25.152335 -------------------------- Free energy: -528.058322 Extrapolated: -527.845462 Dipole-layer corrected work functions: 5.699208, 6.065501 eV Spin contamination: 0.000095 electrons Fermi level: -5.88235 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98667 0.29652 -5.98668 0.29653 0 344 -5.95273 0.26779 -5.95274 0.26780 0 345 -5.83656 0.09527 -5.83657 0.09527 0 346 -5.82238 0.07719 -5.82239 0.07720 1 343 -5.96045 0.27555 -5.96046 0.27556 1 344 -5.93165 0.24276 -5.93166 0.24278 1 345 -5.88009 0.16289 -5.88009 0.16289 1 346 -5.86047 0.13076 -5.86048 0.13077 Gap: 0.051 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00175 0.03931 -0.35152 1 O -0.00174 0.01822 0.54106 2 O -0.45403 -0.00069 -0.69011 3 O 0.45068 -0.00365 -0.68725 4 O 0.01933 0.15938 -0.23294 5 O -0.00833 0.10715 0.34907 6 O 0.02067 0.00524 -0.03410 7 O -0.02722 0.00798 -0.03777 8 O -0.00509 -0.04679 0.06927 9 O 0.02384 -0.04245 -0.22329 10 O -0.20674 0.04608 -0.00157 11 O 0.21592 0.03431 -0.01321 12 O -0.06057 0.03268 -0.02794 13 O -0.28790 -0.17056 0.11744 14 O -0.00641 -0.01490 -0.37324 15 O -0.00000 -0.03579 0.49168 16 O -0.45648 0.00208 -0.69173 17 O 0.45859 0.00394 -0.69146 18 O 0.02980 -0.09942 -0.17804 19 O -0.00811 -0.01969 0.44918 20 O -0.02108 0.00340 -0.04621 21 O 0.01911 -0.00649 -0.05146 22 O 0.00473 0.31584 -0.16123 23 O -0.00732 0.01022 -0.14169 24 O -0.19342 -0.01062 0.04509 25 O 0.24179 -0.01080 -0.01326 26 O 0.16295 0.03745 0.13718 27 O 0.05410 0.24481 0.03994 28 O -0.13770 0.19282 0.05539 29 O -0.00602 -0.01563 -0.35933 30 O 0.00209 0.01981 0.63180 31 O -0.45113 -0.00306 -0.68260 32 O 0.44993 -0.00300 -0.68286 33 O 0.06394 0.01202 -0.52193 34 O -0.01077 0.00144 0.38268 35 O -0.03596 0.00440 0.00656 36 O 0.03708 0.00851 0.00382 37 O -0.00312 -0.05141 -0.52859 38 O -0.00575 0.09588 -0.24579 39 O -0.07888 -0.02838 0.04800 40 O 0.14199 0.00543 0.01541 41 O -0.00384 0.04048 0.16323 42 O 0.19848 0.06446 0.08972 43 O 0.47263 -0.08773 0.04516 44 O 0.00396 0.02255 1.40218 45 O -0.00461 -0.00849 1.43062 46 O 0.00105 -0.01507 1.35599 47 Ru -0.00111 0.01608 1.68256 48 Ru 0.00362 -0.04315 -2.37090 49 Ru 0.00207 -0.01996 0.14463 50 Ru 0.01260 0.06181 -0.33268 51 Ru 0.07061 0.12526 -0.17142 52 Ru -0.08414 0.01148 0.45369 53 Ru -0.86286 0.14385 0.05093 54 Ru -0.04684 -0.40010 0.02395 55 Ru -0.00041 -0.00386 1.72256 56 Ru -0.00020 0.09924 -2.33860 57 Ru -0.00587 0.10496 0.14393 58 Ru 0.02536 -0.06675 -0.30911 59 Ru 0.01126 -0.26908 -0.03028 60 Ru -0.11842 0.22615 0.39826 61 Ru 0.30901 -0.31018 -0.00559 62 Ru 0.00168 -0.01080 1.68400 63 Ru -0.00202 -0.05612 -2.31268 64 Ru -0.00679 -0.07808 0.35110 65 Ru 0.01069 -0.02300 -0.37008 66 Ru -0.00783 0.03322 0.58074 67 Ru -0.06634 -0.31874 0.46472 68 O -0.06980 0.00362 -0.21628 69 O 0.10943 -0.03300 -0.30374 70 O 0.64933 0.09366 0.19287 71 Ni 0.00275 0.42552 -0.02932 72 Ni -0.07593 -0.49690 -0.00225 73 Ni -0.19351 -0.09833 -0.05972 74 O -0.59662 0.19130 0.18330 75 H 0.45435 -0.12753 -0.29820 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199820 0.007840 20.168223 ( 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 0.031611 -0.019825 23.331601 ( 0.0000, 0.0000, 0.0000) 9 O 3.193767 -0.000771 22.657499 ( 0.0000, 0.0000, 0.0000) 10 O 1.246195 1.565893 21.420023 ( 0.0000, 0.0000, 0.0000) 11 O 5.151401 1.567083 21.427448 ( 0.0000, 0.0000, 0.0000) 12 O 0.002144 0.022927 25.759018 ( 0.0000, 0.0000, 0.0000) 13 O 4.448697 1.512126 24.617683 ( 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 3.200001 3.120753 20.159505 ( 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 0.021766 3.087100 23.425276 ( 0.0000, 0.0000, 0.0000) 23 O 3.196060 3.092039 22.784474 ( 0.0000, 0.0000, 0.0000) 24 O 1.244083 4.648253 21.424167 ( 0.0000, 0.0000, 0.0000) 25 O 5.160433 4.650114 21.436828 ( 0.0000, 0.0000, 0.0000) 26 O -0.155420 3.147883 25.884455 ( 0.0000, 0.0000, 0.0000) 27 O 4.413253 4.787676 24.632601 ( 0.0000, 0.0000, 0.0000) 28 O 2.011259 4.777383 24.725664 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200588 6.211403 20.166278 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047958 6.243999 23.323478 ( 0.0000, 0.0000, 0.0000) 38 O 3.195328 6.225175 22.554635 ( 0.0000, 0.0000, 0.0000) 39 O 1.244376 7.778821 21.385685 ( 0.0000, 0.0000, 0.0000) 40 O 5.157071 7.775866 21.401988 ( 0.0000, 0.0000, 0.0000) 41 O 0.002220 6.282138 25.741433 ( 0.0000, 0.0000, 0.0000) 42 O 4.417501 7.808063 24.635090 ( 0.0000, 0.0000, 0.0000) 43 O 2.013421 7.808976 24.665631 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001424 0.002088 21.411668 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199892 1.565049 21.466219 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223654 -0.015320 24.976507 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027914 1.467755 24.618097 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003164 3.112605 21.454066 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201454 4.633694 21.445273 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.221771 3.279206 24.829072 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002632 6.208288 21.440004 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196947 7.802320 21.433454 ( 0.0000, 0.0000, 0.0000) 68 O 3.322207 3.024755 26.498204 ( 0.0000, 0.0000, 0.0000) 69 O 3.235966 0.038397 26.654211 ( 0.0000, 0.0000, 0.0000) 70 O 1.983526 1.548271 24.679305 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017220 7.769121 24.583423 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.025083 4.765594 24.602897 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211331 6.300623 24.497392 ( 0.0000, 0.0000, 1.1000) 74 O 0.430581 3.100793 27.186892 ( 0.0000, 0.0000, 0.0000) 75 H -0.328827 3.401009 27.733503 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 08:30:29 -1.49 +inf -528.806111 4 1 -0.0001 iter: 2 08:31:24 -2.07 -2.14 -536.498813 3 1 -0.0001 iter: 3 08:32:19 -2.64 -1.66 -528.391381 4 1 -0.0001 iter: 4 08:33:13 -2.96 -2.28 -528.038800 3 1 -0.0002 iter: 5 08:34:08 -3.65 -2.65 -528.011499 3 1 -0.0002 iter: 6 08:35:03 -3.50 -2.67 -527.966083 3 1 -0.0003 iter: 7 08:35:57 -4.08 -2.88 -527.963254 2 1 -0.0001 iter: 8 08:36:52 -4.16 -2.90 -527.969329 2 1 -0.0000 iter: 9 08:37:47 -4.34 -2.85 -527.954402 2 1 -0.0000 iter: 10 08:38:41 -4.45 -3.04 -527.951778 2 1 -0.0000 iter: 11 08:39:36 -4.47 -3.08 -527.948206 3 1 -0.0000 iter: 12 08:40:31 -4.33 -3.15 -527.949236 2 1 -0.0000 iter: 13 08:41:25 -4.74 -3.13 -527.948358 2 1 -0.0000 iter: 14 08:42:20 -4.73 -3.15 -527.945745 3 1 -0.0000 iter: 15 08:43:15 -4.71 -3.36 -527.945126 2 1 -0.0000 iter: 16 08:44:09 -4.78 -3.48 -527.945712 3 1 -0.0001 iter: 17 08:45:04 -4.85 -3.45 -527.945116 2 1 -0.0001 iter: 18 08:45:58 -5.26 -3.56 -527.945106 2 1 -0.0001 iter: 19 08:46:53 -5.54 -3.61 -527.945044 2 1 -0.0000 iter: 20 08:47:48 -5.72 -3.60 -527.944981 2 1 -0.0001 iter: 21 08:48:42 -6.06 -3.67 -527.944943 2 1 -0.0000 iter: 22 08:49:37 -6.15 -3.62 -527.944843 2 1 -0.0001 iter: 23 08:50:32 -6.34 -3.71 -527.944772 2 1 +0.0000 iter: 24 08:51:26 -6.30 -3.69 -527.944734 2 1 -0.0001 iter: 25 08:52:21 -6.24 -3.76 -527.944612 2 1 +0.0000 iter: 26 08:53:16 -6.24 -3.77 -527.944590 2 1 -0.0001 iter: 27 08:54:10 -6.07 -3.82 -527.944441 2 1 +0.0000 iter: 28 08:55:05 -6.00 -3.89 -527.944450 2 1 -0.0002 iter: 29 08:56:00 -6.06 -3.89 -527.944302 2 1 -0.0000 iter: 30 08:56:54 -6.15 -3.96 -527.944318 2 1 -0.0003 iter: 31 08:57:49 -6.06 -3.96 -527.944227 2 1 -0.0002 iter: 32 08:58:43 -6.19 -4.03 -527.944268 2 1 -0.0004 Converged after 32 iterations. Dipole moment: (-60.157259, -52.182206, -0.119534) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000277) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000007) 13 O ( 0.000000, 0.000000, -0.000001) 14 O ( 0.000000, 0.000000, -0.000001) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000001) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000004) 28 O ( 0.000000, 0.000000, -0.000004) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000003) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000001) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000004) 38 O ( 0.000000, 0.000000, -0.000003) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000004) 42 O ( 0.000000, 0.000000, -0.000005) 43 O ( 0.000000, 0.000000, -0.000005) 44 O ( 0.000000, 0.000000, -0.000005) 45 O ( 0.000000, 0.000000, -0.000015) 46 O ( 0.000000, 0.000000, 0.000009) 47 Ru ( 0.000000, 0.000000, 0.000003) 48 Ru ( 0.000000, 0.000000, -0.000106) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000001) 51 Ru ( 0.000000, 0.000000, 0.000001) 52 Ru ( 0.000000, 0.000000, -0.000000) 53 Ru ( 0.000000, 0.000000, -0.000011) 54 Ru ( 0.000000, 0.000000, 0.000022) 55 Ru ( 0.000000, 0.000000, 0.000004) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, 0.000003) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, -0.000012) 62 Ru ( 0.000000, 0.000000, 0.000003) 63 Ru ( 0.000000, 0.000000, 0.000064) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, -0.000001) 66 Ru ( 0.000000, 0.000000, 0.000000) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 O ( 0.000000, 0.000000, 0.000002) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000001) 71 Ni ( 0.000000, 0.000000, -0.000034) 72 Ni ( 0.000000, 0.000000, -0.000051) 73 Ni ( 0.000000, 0.000000, -0.000117) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.087511 Potential: -551.415516 External: +0.000000 XC: -395.530549 Entropy (-ST): -0.423636 Local: +25.126103 -------------------------- Free energy: -528.156086 Extrapolated: -527.944268 Dipole-layer corrected work functions: 5.701876, 6.064533 eV Spin contamination: 0.000175 electrons Fermi level: -5.88320 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98157 0.29244 -5.98158 0.29245 0 344 -5.95144 0.26551 -5.95144 0.26551 0 345 -5.84083 0.09998 -5.84083 0.09999 0 346 -5.82211 0.07586 -5.82213 0.07590 1 343 -5.95934 0.27365 -5.95935 0.27366 1 344 -5.93375 0.24439 -5.93381 0.24448 1 345 -5.88070 0.16249 -5.88071 0.16250 1 346 -5.86013 0.12887 -5.86015 0.12891 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00192 0.03550 -0.36232 1 O -0.00339 0.02215 0.53639 2 O -0.45933 -0.00108 -0.69591 3 O 0.45431 -0.00388 -0.69255 4 O 0.00084 -0.01081 -0.00029 5 O 0.00285 0.12461 0.26637 6 O 0.02395 0.00538 -0.03818 7 O -0.02986 0.00650 -0.04041 8 O -0.00345 -0.00390 0.00565 9 O 0.01949 0.00126 0.05702 10 O 0.03018 0.00895 -0.03070 11 O -0.03691 -0.00997 -0.02061 12 O 0.00425 0.03696 0.04840 13 O 0.05443 -0.03740 0.07623 14 O -0.00680 -0.01162 -0.37830 15 O -0.00199 -0.03787 0.48389 16 O -0.45836 0.00284 -0.69755 17 O 0.46010 0.00418 -0.69801 18 O 0.00184 0.00600 0.05477 19 O -0.00942 -0.05757 0.43615 20 O -0.00382 -0.00244 -0.06401 21 O 0.00645 -0.01156 -0.06526 22 O -0.00221 -0.09840 0.00681 23 O -0.00849 -0.00766 0.07215 24 O 0.00949 -0.03975 0.01884 25 O -0.04061 -0.02915 0.02321 26 O -0.01118 -0.04229 -0.00472 27 O -0.06622 -0.00251 0.02283 28 O 0.12247 -0.04094 0.03645 29 O -0.00656 -0.01828 -0.33920 30 O -0.00128 0.01928 0.61422 31 O -0.45146 -0.00331 -0.68816 32 O 0.45139 -0.00300 -0.68796 33 O -0.00167 0.03620 0.09061 34 O -0.01347 0.00423 0.53095 35 O -0.02231 0.00995 -0.00336 36 O 0.02525 0.01331 -0.00684 37 O -0.00169 -0.01576 0.13082 38 O -0.00443 -0.03785 -0.05190 39 O 0.00611 0.00901 0.02450 40 O -0.01591 0.01234 0.02110 41 O -0.00213 0.00675 -0.01067 42 O -0.08606 0.05292 0.00303 43 O 0.00061 -0.02649 -0.00478 44 O 0.00174 0.02909 1.39126 45 O -0.00512 -0.01216 1.42337 46 O 0.00109 -0.01814 1.34531 47 Ru -0.00082 0.01691 1.68537 48 Ru 0.00705 -0.05183 -2.40126 49 Ru 0.00902 0.01471 0.18748 50 Ru 0.01040 0.09022 -0.33516 51 Ru -0.00018 0.01004 -0.02428 52 Ru -0.01382 0.02331 0.01855 53 Ru -0.10796 0.02968 -0.01386 54 Ru -0.00832 -0.04446 0.02515 55 Ru -0.00015 -0.00399 1.72405 56 Ru 0.00070 0.11021 -2.37743 57 Ru 0.00084 0.07604 0.18661 58 Ru 0.02035 0.01196 -0.30443 59 Ru 0.00494 -0.01495 -0.00981 60 Ru -0.01363 0.01792 0.04643 61 Ru 0.04453 -0.03120 -0.02224 62 Ru 0.00243 -0.01184 1.67968 63 Ru -0.00156 -0.05944 -2.34805 64 Ru 0.00743 -0.08455 0.23938 65 Ru 0.00468 -0.12287 -0.37882 66 Ru -0.00840 0.00226 0.10631 67 Ru -0.00821 -0.04405 0.03205 68 O 0.01128 -0.01963 -0.03101 69 O -0.01184 0.02589 0.00563 70 O -0.08079 0.03696 0.05194 71 Ni 0.01761 0.03886 0.00099 72 Ni -0.02663 -0.02445 -0.01274 73 Ni -0.01294 -0.00222 0.00984 74 O -0.01252 0.02272 0.03661 75 H 0.04100 0.02203 -0.01578 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199779 0.007677 20.168106 ( 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 0.031200 -0.019747 23.331684 ( 0.0000, 0.0000, 0.0000) 9 O 3.194015 -0.000779 22.657887 ( 0.0000, 0.0000, 0.0000) 10 O 1.246506 1.565979 21.419484 ( 0.0000, 0.0000, 0.0000) 11 O 5.150935 1.567116 21.426958 ( 0.0000, 0.0000, 0.0000) 12 O 0.001955 0.023087 25.759216 ( 0.0000, 0.0000, 0.0000) 13 O 4.449214 1.512333 24.618358 ( 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 3.199954 3.120986 20.159726 ( 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 0.021731 3.086516 23.425237 ( 0.0000, 0.0000, 0.0000) 23 O 3.195857 3.092194 22.784747 ( 0.0000, 0.0000, 0.0000) 24 O 1.244075 4.648088 21.424392 ( 0.0000, 0.0000, 0.0000) 25 O 5.160159 4.650024 21.437041 ( 0.0000, 0.0000, 0.0000) 26 O -0.155557 3.147712 25.884244 ( 0.0000, 0.0000, 0.0000) 27 O 4.412685 4.787245 24.632673 ( 0.0000, 0.0000, 0.0000) 28 O 2.011916 4.777061 24.725675 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200484 6.211402 20.167177 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047842 6.243939 23.323809 ( 0.0000, 0.0000, 0.0000) 38 O 3.195237 6.224830 22.554529 ( 0.0000, 0.0000, 0.0000) 39 O 1.244431 7.778897 21.385894 ( 0.0000, 0.0000, 0.0000) 40 O 5.156762 7.775961 21.402138 ( 0.0000, 0.0000, 0.0000) 41 O 0.002058 6.282253 25.741570 ( 0.0000, 0.0000, 0.0000) 42 O 4.416982 7.808060 24.635138 ( 0.0000, 0.0000, 0.0000) 43 O 2.013432 7.809085 24.665742 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001311 0.002106 21.411547 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199812 1.565378 21.465980 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.223510 -0.015018 24.976556 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027881 1.467405 24.618544 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003196 3.112596 21.453978 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201340 4.633511 21.445785 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.221662 3.278635 24.828902 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002494 6.208230 21.440686 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196860 7.802136 21.433949 ( 0.0000, 0.0000, 0.0000) 68 O 3.322120 3.024521 26.498002 ( 0.0000, 0.0000, 0.0000) 69 O 3.236163 0.038990 26.653854 ( 0.0000, 0.0000, 0.0000) 70 O 1.982864 1.548163 24.679659 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017234 7.769421 24.583242 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.024813 4.765589 24.602581 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.211225 6.300528 24.497220 ( 0.0000, 0.0000, 1.1000) 74 O 0.430993 3.101733 27.186832 ( 0.0000, 0.0000, 0.0000) 75 H -0.328380 3.401436 27.733271 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:01:13 -3.34 +inf -529.727985 3 1 -0.0002 iter: 2 09:02:08 -2.17 -2.01 -552.437222 3 1 -0.0001 iter: 3 09:03:02 -2.27 -1.42 -528.687179 5 1 -0.0002 iter: 4 09:03:57 -3.37 -2.22 -528.018029 3 1 -0.0003 iter: 5 09:04:51 -4.22 -2.74 -527.985451 3 1 -0.0003 iter: 6 09:05:46 -4.20 -2.92 -527.966419 3 1 -0.0004 iter: 7 09:06:41 -4.10 -3.02 -527.979941 3 1 -0.0005 iter: 8 09:07:35 -4.46 -2.90 -527.949061 3 1 -0.0006 iter: 9 09:08:30 -4.85 -3.40 -527.945893 2 1 -0.0005 iter: 10 09:09:25 -5.20 -3.63 -527.945538 2 1 -0.0003 iter: 11 09:10:19 -5.59 -3.72 -527.945634 2 1 -0.0003 iter: 12 09:11:14 -5.92 -3.68 -527.945464 2 1 -0.0003 iter: 13 09:12:09 -6.04 -3.79 -527.945239 2 1 -0.0004 iter: 14 09:13:03 -5.78 -3.93 -527.945139 2 1 -0.0002 iter: 15 09:13:58 -5.98 -4.04 -527.945031 2 1 -0.0001 iter: 16 09:14:53 -6.43 -4.01 -527.945227 2 1 -0.0002 Converged after 16 iterations. Dipole moment: (-60.078920, -52.250256, -0.117076) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000145) Local magnetic moments: 0 O ( 0.000000, 0.000000, 0.000000) 1 O ( 0.000000, 0.000000, -0.000001) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000001) 9 O ( 0.000000, 0.000000, 0.000001) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000005) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000001) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, -0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000002) 28 O ( 0.000000, 0.000000, -0.000002) 29 O ( 0.000000, 0.000000, 0.000000) 30 O ( 0.000000, 0.000000, -0.000001) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000003) 38 O ( 0.000000, 0.000000, -0.000002) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000011) 42 O ( 0.000000, 0.000000, -0.000002) 43 O ( 0.000000, 0.000000, -0.000002) 44 O ( 0.000000, 0.000000, -0.000004) 45 O ( 0.000000, 0.000000, -0.000008) 46 O ( 0.000000, 0.000000, 0.000003) 47 Ru ( 0.000000, 0.000000, 0.000006) 48 Ru ( 0.000000, 0.000000, -0.000052) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, -0.000004) 53 Ru ( 0.000000, 0.000000, -0.000004) 54 Ru ( 0.000000, 0.000000, 0.000023) 55 Ru ( 0.000000, 0.000000, 0.000008) 56 Ru ( 0.000000, 0.000000, -0.000007) 57 Ru ( 0.000000, 0.000000, 0.000004) 58 Ru ( 0.000000, 0.000000, -0.000001) 59 Ru ( 0.000000, 0.000000, 0.000002) 60 Ru ( 0.000000, 0.000000, 0.000005) 61 Ru ( 0.000000, 0.000000, -0.000006) 62 Ru ( 0.000000, 0.000000, -0.000003) 63 Ru ( 0.000000, 0.000000, 0.000023) 64 Ru ( 0.000000, 0.000000, -0.000005) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000002) 67 Ru ( 0.000000, 0.000000, 0.000010) 68 O ( 0.000000, 0.000000, 0.000001) 69 O ( 0.000000, 0.000000, 0.000001) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, -0.000022) 72 Ni ( 0.000000, 0.000000, -0.000039) 73 Ni ( 0.000000, 0.000000, -0.000051) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.797226 Potential: -552.059566 External: +0.000000 XC: -395.592515 Entropy (-ST): -0.422682 Local: +25.120969 -------------------------- Free energy: -528.156568 Extrapolated: -527.945227 Dipole-layer corrected work functions: 5.703776, 6.058975 eV Spin contamination: 0.000120 electrons Fermi level: -5.88138 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98017 0.29275 -5.98018 0.29275 0 344 -5.94873 0.26455 -5.94874 0.26456 0 345 -5.83890 0.09985 -5.83890 0.09985 0 346 -5.81970 0.07519 -5.81971 0.07521 1 343 -5.95673 0.27288 -5.95674 0.27289 1 344 -5.93351 0.24645 -5.93354 0.24650 1 345 -5.87851 0.16188 -5.87851 0.16189 1 346 -5.85831 0.12890 -5.85832 0.12892 Gap: 0.055 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00283 0.03953 -0.35850 1 O -0.00342 0.02152 0.53733 2 O -0.46176 -0.00107 -0.69629 3 O 0.45679 -0.00388 -0.69283 4 O 0.00185 0.00977 -0.03899 5 O 0.00404 0.10651 0.29232 6 O 0.02358 0.00493 -0.05437 7 O -0.03008 0.00644 -0.05597 8 O 0.01179 -0.00203 0.03320 9 O 0.00610 -0.00937 0.00864 10 O -0.00013 0.01603 -0.00346 11 O 0.00310 0.00534 -0.00268 12 O 0.01344 0.01765 -0.00936 13 O 0.00924 -0.01295 0.01569 14 O -0.00480 -0.01598 -0.37575 15 O -0.00208 -0.03739 0.48817 16 O -0.46143 0.00249 -0.69662 17 O 0.46303 0.00386 -0.69736 18 O 0.00358 -0.00546 0.02935 19 O -0.00868 -0.04032 0.43917 20 O -0.00807 -0.00728 -0.07231 21 O 0.00923 -0.01463 -0.07070 22 O -0.00488 -0.02725 0.01482 23 O 0.00092 0.00939 0.02346 24 O 0.01054 -0.02990 -0.00897 25 O -0.01084 -0.01704 -0.00563 26 O 0.03259 -0.02619 -0.01113 27 O -0.04763 0.00093 0.02045 28 O 0.11304 0.00003 0.01648 29 O -0.00582 -0.01724 -0.34780 30 O -0.00158 0.01918 0.61604 31 O -0.45452 -0.00288 -0.68810 32 O 0.45436 -0.00262 -0.68794 33 O 0.00574 0.02399 -0.00739 34 O -0.00776 0.00492 0.48188 35 O -0.02744 0.01474 -0.01174 36 O 0.02884 0.01633 -0.01199 37 O -0.00178 -0.00925 0.02533 38 O -0.00340 -0.01556 -0.09746 39 O 0.00938 0.00634 0.00620 40 O 0.00317 0.00557 0.00289 41 O -0.00041 0.02095 -0.01044 42 O -0.02556 0.02971 0.00835 43 O 0.04892 0.00383 0.01452 44 O 0.00168 0.02903 1.38678 45 O -0.00497 -0.01209 1.41811 46 O 0.00137 -0.01799 1.34090 47 Ru -0.00082 0.01616 1.67894 48 Ru 0.00719 -0.05273 -2.40960 49 Ru 0.00877 0.00549 0.18828 50 Ru 0.01140 0.08711 -0.34498 51 Ru -0.00008 0.01111 -0.01123 52 Ru -0.00641 0.00506 0.02589 53 Ru -0.08128 -0.00257 -0.01401 54 Ru 0.00089 -0.00509 -0.01978 55 Ru -0.00044 -0.00309 1.71882 56 Ru 0.00098 0.10973 -2.38439 57 Ru 0.00097 0.08552 0.18569 58 Ru 0.02243 0.00238 -0.29383 59 Ru 0.00147 -0.02671 -0.01513 60 Ru -0.00672 0.01481 0.02236 61 Ru 0.02246 -0.00974 0.00395 62 Ru 0.00233 -0.01223 1.67567 63 Ru -0.00122 -0.05802 -2.35551 64 Ru 0.00546 -0.08434 0.25752 65 Ru 0.00696 -0.11171 -0.36582 66 Ru -0.00140 0.01852 0.02015 67 Ru -0.00804 -0.02841 0.00750 68 O -0.00027 0.00317 -0.03698 69 O 0.00074 0.00034 -0.00499 70 O 0.01647 -0.00198 0.01038 71 Ni 0.00336 0.02463 0.00634 72 Ni -0.02118 -0.04355 0.00144 73 Ni -0.02580 -0.00932 0.01959 74 O -0.06131 0.04437 -0.00198 75 H 0.03554 0.02977 -0.01092 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199726 0.007788 20.167542 ( 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 0.030705 -0.019695 23.331705 ( 0.0000, 0.0000, 0.0000) 9 O 3.194057 -0.001189 22.657823 ( 0.0000, 0.0000, 0.0000) 10 O 1.246395 1.566208 21.418972 ( 0.0000, 0.0000, 0.0000) 11 O 5.150801 1.567281 21.426291 ( 0.0000, 0.0000, 0.0000) 12 O 0.001576 0.023193 25.759253 ( 0.0000, 0.0000, 0.0000) 13 O 4.448986 1.511925 24.618941 ( 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 3.199918 3.121310 20.160104 ( 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 0.021640 3.086430 23.424941 ( 0.0000, 0.0000, 0.0000) 23 O 3.195834 3.092580 22.784280 ( 0.0000, 0.0000, 0.0000) 24 O 1.243873 4.647845 21.424872 ( 0.0000, 0.0000, 0.0000) 25 O 5.160269 4.649957 21.437544 ( 0.0000, 0.0000, 0.0000) 26 O -0.154457 3.147410 25.884061 ( 0.0000, 0.0000, 0.0000) 27 O 4.411898 4.787236 24.632653 ( 0.0000, 0.0000, 0.0000) 28 O 2.012855 4.776397 24.725727 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200672 6.211343 20.167125 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047608 6.243991 23.323595 ( 0.0000, 0.0000, 0.0000) 38 O 3.195163 6.224740 22.553663 ( 0.0000, 0.0000, 0.0000) 39 O 1.244495 7.778935 21.386279 ( 0.0000, 0.0000, 0.0000) 40 O 5.156656 7.776039 21.402349 ( 0.0000, 0.0000, 0.0000) 41 O 0.001777 6.282566 25.741834 ( 0.0000, 0.0000, 0.0000) 42 O 4.416356 7.808556 24.636027 ( 0.0000, 0.0000, 0.0000) 43 O 2.014114 7.808811 24.666437 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001248 0.002321 21.410600 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199573 1.565739 21.466111 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.221515 -0.014829 24.976158 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027700 1.466979 24.618578 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003196 3.112232 21.453556 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201068 4.633752 21.446646 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222065 3.278043 24.828544 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002301 6.208389 21.441999 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196685 7.801564 21.434721 ( 0.0000, 0.0000, 0.0000) 68 O 3.321881 3.024426 26.497224 ( 0.0000, 0.0000, 0.0000) 69 O 3.236755 0.039510 26.652878 ( 0.0000, 0.0000, 0.0000) 70 O 1.983400 1.548643 24.679791 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.017031 7.770213 24.583037 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.024307 4.764696 24.602274 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.210617 6.300061 24.497061 ( 0.0000, 0.0000, 1.1000) 74 O 0.431370 3.102745 27.187417 ( 0.0000, 0.0000, 0.0000) 75 H -0.327373 3.403019 27.732545 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:17:23 -2.72 +inf -534.878313 3 1 -0.0001 iter: 2 09:18:17 -1.59 -1.71 -601.987524 36 1 -0.0000 iter: 3 09:19:12 -1.84 -1.27 -528.172374 36 1 -0.0001 iter: 4 09:20:07 -2.95 -2.49 -528.074883 2 1 -0.0001 iter: 5 09:21:01 -3.24 -2.63 -527.993228 3 1 -0.0002 iter: 6 09:21:56 -3.59 -2.93 -527.957515 3 1 -0.0002 iter: 7 09:22:51 -3.71 -3.20 -527.960416 3 1 -0.0002 iter: 8 09:23:45 -4.55 -3.08 -527.950017 3 1 -0.0003 iter: 9 09:24:40 -4.79 -3.32 -527.946663 2 1 -0.0002 iter: 10 09:25:35 -5.14 -3.53 -527.946412 2 1 -0.0000 iter: 11 09:26:29 -5.50 -3.60 -527.946262 2 1 -0.0000 iter: 12 09:27:24 -5.46 -3.72 -527.946252 2 1 -0.0001 iter: 13 09:28:19 -6.13 -3.82 -527.946161 2 1 -0.0001 iter: 14 09:29:13 -6.11 -3.75 -527.946068 2 1 -0.0000 iter: 15 09:30:08 -6.22 -3.87 -527.945742 2 1 -0.0000 iter: 16 09:31:03 -6.28 -3.95 -527.945539 2 1 -0.0000 iter: 17 09:31:57 -6.52 -3.97 -527.945345 2 1 -0.0000 iter: 18 09:32:52 -6.87 -4.06 -527.945328 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-60.007140, -52.296595, -0.118712) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000022) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, 0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, 0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000002) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, 0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000001) 28 O ( 0.000000, 0.000000, -0.000001) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, 0.000000) 32 O ( 0.000000, 0.000000, 0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, -0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000001) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000001) 43 O ( 0.000000, 0.000000, -0.000001) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, -0.000000) 47 Ru ( 0.000000, 0.000000, 0.000002) 48 Ru ( 0.000000, 0.000000, 0.000001) 49 Ru ( 0.000000, 0.000000, 0.000001) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000001) 52 Ru ( 0.000000, 0.000000, -0.000002) 53 Ru ( 0.000000, 0.000000, -0.000001) 54 Ru ( 0.000000, 0.000000, 0.000008) 55 Ru ( 0.000000, 0.000000, 0.000002) 56 Ru ( 0.000000, 0.000000, 0.000001) 57 Ru ( 0.000000, 0.000000, 0.000002) 58 Ru ( 0.000000, 0.000000, -0.000000) 59 Ru ( 0.000000, 0.000000, 0.000001) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, -0.000002) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000000) 64 Ru ( 0.000000, 0.000000, -0.000002) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, 0.000001) 67 Ru ( 0.000000, 0.000000, 0.000005) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, -0.000006) 72 Ni ( 0.000000, 0.000000, -0.000012) 73 Ni ( 0.000000, 0.000000, -0.000020) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, 0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.210686 Potential: -552.420191 External: +0.000000 XC: -395.640164 Entropy (-ST): -0.423273 Local: +25.115978 -------------------------- Free energy: -528.156964 Extrapolated: -527.945328 Dipole-layer corrected work functions: 5.701328, 6.061490 eV Spin contamination: 0.000039 electrons Fermi level: -5.88141 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.97924 0.29206 -5.97924 0.29206 0 344 -5.94992 0.26580 -5.94992 0.26580 0 345 -5.83909 0.10007 -5.83909 0.10007 0 346 -5.82014 0.07566 -5.82014 0.07567 1 343 -5.95777 0.27387 -5.95777 0.27387 1 344 -5.93184 0.24425 -5.93185 0.24426 1 345 -5.87912 0.16286 -5.87912 0.16286 1 346 -5.85821 0.12867 -5.85821 0.12868 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00230 0.03943 -0.35846 1 O -0.00353 0.02224 0.53674 2 O -0.46280 -0.00114 -0.69197 3 O 0.45773 -0.00392 -0.68860 4 O 0.00038 0.00567 -0.01621 5 O 0.00408 0.10982 0.28535 6 O 0.02166 0.00577 -0.04966 7 O -0.02811 0.00732 -0.05110 8 O 0.01451 -0.00353 0.02576 9 O 0.00058 -0.00052 0.01106 10 O -0.00413 0.01077 0.00337 11 O 0.00824 0.00448 0.00270 12 O 0.01738 0.01600 -0.00195 13 O -0.00282 -0.01010 0.02075 14 O -0.00623 -0.01630 -0.37543 15 O -0.00225 -0.03819 0.48796 16 O -0.46225 0.00258 -0.69241 17 O 0.46398 0.00392 -0.69312 18 O 0.00328 -0.00401 0.02978 19 O -0.00864 -0.04347 0.43428 20 O -0.00924 -0.00607 -0.06946 21 O 0.01067 -0.01365 -0.06807 22 O -0.00463 -0.02793 0.02094 23 O 0.00171 0.00017 0.03086 24 O 0.00707 -0.02606 -0.00117 25 O -0.00558 -0.01738 0.00290 26 O 0.01668 -0.03020 0.00237 27 O -0.02264 0.01392 0.01992 28 O 0.08072 0.00850 0.01691 29 O -0.00584 -0.01758 -0.34424 30 O -0.00171 0.01918 0.61483 31 O -0.45539 -0.00298 -0.68346 32 O 0.45529 -0.00269 -0.68328 33 O 0.00447 0.02378 -0.01140 34 O -0.00875 0.00525 0.48957 35 O -0.02838 0.01307 -0.00982 36 O 0.03015 0.01499 -0.01014 37 O -0.00042 -0.01924 0.03600 38 O -0.00306 -0.01152 -0.06414 39 O 0.00179 0.00618 0.01100 40 O 0.01251 0.00287 0.00856 41 O 0.00166 0.01888 -0.02917 42 O -0.03127 0.02515 -0.00451 43 O 0.02781 -0.00493 0.00171 44 O 0.00159 0.02918 1.39787 45 O -0.00512 -0.01208 1.43038 46 O 0.00136 -0.01842 1.35148 47 Ru -0.00080 0.01642 1.68318 48 Ru 0.00731 -0.05208 -2.39376 49 Ru 0.00896 0.00655 0.18803 50 Ru 0.01121 0.08858 -0.34690 51 Ru -0.00325 0.00412 0.01745 52 Ru -0.00134 -0.01290 0.01974 53 Ru -0.01649 0.00327 -0.02597 54 Ru -0.00222 0.00659 -0.00893 55 Ru -0.00019 -0.00357 1.72181 56 Ru 0.00082 0.11007 -2.36933 57 Ru 0.00107 0.08491 0.19040 58 Ru 0.02209 0.00774 -0.29252 59 Ru -0.00305 -0.00809 -0.00047 60 Ru -0.00090 0.00509 -0.00062 61 Ru 0.01863 -0.01097 -0.00637 62 Ru 0.00231 -0.01185 1.67786 63 Ru -0.00128 -0.05891 -2.34017 64 Ru 0.00626 -0.08380 0.25441 65 Ru 0.00651 -0.11833 -0.36762 66 Ru -0.00011 0.01009 0.00009 67 Ru -0.00205 0.00283 -0.01550 68 O 0.00598 -0.00427 -0.01396 69 O -0.00305 0.00906 0.01856 70 O 0.00994 0.00223 0.01666 71 Ni -0.00061 0.00181 0.01169 72 Ni -0.01331 -0.01816 0.00681 73 Ni -0.00965 -0.00077 0.03156 74 O -0.02050 0.02669 -0.03070 75 H -0.00008 0.04761 0.01390 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199616 0.007887 20.167071 ( 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 0.030207 -0.019679 23.331993 ( 0.0000, 0.0000, 0.0000) 9 O 3.194132 -0.001321 22.658114 ( 0.0000, 0.0000, 0.0000) 10 O 1.246224 1.566437 21.418607 ( 0.0000, 0.0000, 0.0000) 11 O 5.150726 1.567535 21.425689 ( 0.0000, 0.0000, 0.0000) 12 O 0.001472 0.023171 25.758987 ( 0.0000, 0.0000, 0.0000) 13 O 4.448873 1.511650 24.619461 ( 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 3.199847 3.121725 20.160707 ( 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 0.021544 3.086038 23.424689 ( 0.0000, 0.0000, 0.0000) 23 O 3.195796 3.092688 22.784053 ( 0.0000, 0.0000, 0.0000) 24 O 1.243750 4.647536 21.425314 ( 0.0000, 0.0000, 0.0000) 25 O 5.160315 4.649790 21.438052 ( 0.0000, 0.0000, 0.0000) 26 O -0.153152 3.147003 25.883876 ( 0.0000, 0.0000, 0.0000) 27 O 4.410942 4.787314 24.632651 ( 0.0000, 0.0000, 0.0000) 28 O 2.014065 4.775709 24.725550 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200802 6.211475 20.167221 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047359 6.243910 23.323877 ( 0.0000, 0.0000, 0.0000) 38 O 3.195069 6.224560 22.552767 ( 0.0000, 0.0000, 0.0000) 39 O 1.244427 7.779041 21.386676 ( 0.0000, 0.0000, 0.0000) 40 O 5.156706 7.776116 21.402467 ( 0.0000, 0.0000, 0.0000) 41 O 0.001542 6.282792 25.741684 ( 0.0000, 0.0000, 0.0000) 42 O 4.415445 7.809198 24.636752 ( 0.0000, 0.0000, 0.0000) 43 O 2.014733 7.808635 24.667077 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001042 0.002484 21.410177 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199399 1.565661 21.466251 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220518 -0.014659 24.975497 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027630 1.466565 24.618622 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003107 3.112078 21.453332 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200885 4.634042 21.447257 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222126 3.277330 24.828179 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002125 6.208641 21.442560 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196516 7.801409 21.435184 ( 0.0000, 0.0000, 0.0000) 68 O 3.321756 3.024390 26.496718 ( 0.0000, 0.0000, 0.0000) 69 O 3.237490 0.040373 26.652334 ( 0.0000, 0.0000, 0.0000) 70 O 1.983695 1.549097 24.679856 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016827 7.770565 24.583025 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.023819 4.764218 24.602175 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.209980 6.299682 24.497374 ( 0.0000, 0.0000, 1.1000) 74 O 0.432055 3.104083 27.188033 ( 0.0000, 0.0000, 0.0000) 75 H -0.326626 3.404896 27.732100 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:35:22 -3.44 +inf -529.123380 3 1 -0.0000 iter: 2 09:36:17 -2.31 -2.08 -545.834464 3 1 -0.0000 iter: 3 09:37:11 -2.42 -1.47 -528.343109 4 1 -0.0000 iter: 4 09:38:06 -3.59 -2.36 -527.991955 2 1 -0.0000 iter: 5 09:39:01 -4.31 -2.86 -527.974494 3 1 -0.0001 iter: 6 09:39:55 -4.26 -3.01 -527.954606 3 1 -0.0001 iter: 7 09:40:50 -4.31 -3.24 -527.952813 2 1 -0.0001 iter: 8 09:41:45 -4.86 -3.27 -527.949719 3 1 -0.0001 iter: 9 09:42:40 -5.09 -3.35 -527.946189 2 1 -0.0001 iter: 10 09:43:34 -5.37 -3.70 -527.945941 2 1 -0.0001 iter: 11 09:44:29 -5.60 -3.77 -527.945811 2 1 -0.0001 iter: 12 09:45:24 -6.05 -3.82 -527.946060 2 1 -0.0001 iter: 13 09:46:18 -6.01 -3.78 -527.945659 2 1 -0.0000 iter: 14 09:47:13 -5.93 -4.03 -527.945625 2 1 +0.0000 iter: 15 09:48:08 -6.30 -4.11 -527.945570 2 1 +0.0000 Converged after 15 iterations. Dipole moment: (-59.948916, -52.371563, -0.120242) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000011) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, 0.000000) 2 O ( 0.000000, 0.000000, 0.000000) 3 O ( 0.000000, 0.000000, 0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, -0.000000) 6 O ( 0.000000, 0.000000, 0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, -0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000001) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, 0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, 0.000000) 17 O ( 0.000000, 0.000000, 0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, 0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, -0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, 0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, 0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000001) 39 O ( 0.000000, 0.000000, 0.000000) 40 O ( 0.000000, 0.000000, 0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000002) 46 O ( 0.000000, 0.000000, -0.000001) 47 Ru ( 0.000000, 0.000000, -0.000000) 48 Ru ( 0.000000, 0.000000, 0.000009) 49 Ru ( 0.000000, 0.000000, 0.000000) 50 Ru ( 0.000000, 0.000000, -0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000000) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000003) 55 Ru ( 0.000000, 0.000000, 0.000001) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, 0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000003) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, -0.000006) 64 Ru ( 0.000000, 0.000000, -0.000001) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000002) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, -0.000002) 72 Ni ( 0.000000, 0.000000, 0.000004) 73 Ni ( 0.000000, 0.000000, -0.000009) 74 O ( 0.000000, 0.000000, 0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.006205 Potential: -552.188929 External: +0.000000 XC: -395.667879 Entropy (-ST): -0.423172 Local: +25.116618 -------------------------- Free energy: -528.157156 Extrapolated: -527.945570 Dipole-layer corrected work functions: 5.700865, 6.065671 eV Spin contamination: 0.000029 electrons Fermi level: -5.88327 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98040 0.29155 -5.98040 0.29155 0 344 -5.95271 0.26681 -5.95271 0.26681 0 345 -5.84061 0.09959 -5.84061 0.09959 0 346 -5.82185 0.07549 -5.82185 0.07549 1 343 -5.96052 0.27473 -5.96052 0.27473 1 344 -5.93249 0.24266 -5.93249 0.24266 1 345 -5.88185 0.16431 -5.88185 0.16431 1 346 -5.86008 0.12871 -5.86008 0.12871 Gap: 0.051 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00275 0.03988 -0.35694 1 O -0.00358 0.02209 0.53843 2 O -0.45958 -0.00114 -0.69429 3 O 0.45455 -0.00393 -0.69082 4 O -0.00101 0.00197 -0.00943 5 O 0.00427 0.10915 0.28407 6 O 0.02317 0.00632 -0.04781 7 O -0.02965 0.00792 -0.04949 8 O 0.01217 0.00250 0.01987 9 O -0.00181 0.00359 0.02428 10 O 0.00055 0.00741 0.00258 11 O 0.00268 0.00266 -0.00002 12 O 0.01912 0.01572 0.00868 13 O 0.00075 -0.00764 0.00281 14 O -0.00553 -0.01766 -0.37331 15 O -0.00217 -0.03829 0.49255 16 O -0.45904 0.00243 -0.69455 17 O 0.46070 0.00377 -0.69532 18 O 0.00271 0.00167 0.03026 19 O -0.00873 -0.04216 0.43742 20 O -0.00802 -0.00649 -0.06810 21 O 0.00940 -0.01383 -0.06671 22 O -0.00787 -0.03760 0.01587 23 O 0.00344 -0.00012 0.03008 24 O 0.00923 -0.02564 -0.00246 25 O -0.00921 -0.01721 0.00227 26 O 0.01614 -0.01095 0.00028 27 O -0.01471 0.02385 0.01533 28 O 0.08083 0.01840 0.00552 29 O -0.00607 -0.01631 -0.34188 30 O -0.00184 0.01941 0.61844 31 O -0.45190 -0.00287 -0.68609 32 O 0.45188 -0.00257 -0.68589 33 O 0.00337 0.02469 -0.01018 34 O -0.00882 0.00563 0.50243 35 O -0.02634 0.01326 -0.00902 36 O 0.02800 0.01493 -0.00942 37 O -0.00024 -0.01419 0.06982 38 O -0.00342 -0.01535 -0.05030 39 O -0.00174 0.00679 0.01152 40 O 0.01445 0.00235 0.00678 41 O -0.00022 0.01388 -0.04076 42 O -0.03562 0.01921 -0.00350 43 O 0.01393 -0.02084 0.00300 44 O 0.00153 0.02927 1.39601 45 O -0.00499 -0.01218 1.42691 46 O 0.00138 -0.01867 1.35013 47 Ru -0.00079 0.01633 1.68171 48 Ru 0.00730 -0.05157 -2.38773 49 Ru 0.00887 0.00636 0.19404 50 Ru 0.01134 0.09062 -0.34255 51 Ru 0.00025 0.00235 0.01684 52 Ru -0.00018 -0.00623 0.00180 53 Ru 0.01071 -0.01239 -0.00802 54 Ru -0.00561 0.01348 -0.00444 55 Ru -0.00031 -0.00353 1.72129 56 Ru 0.00089 0.10968 -2.36285 57 Ru 0.00118 0.08669 0.19815 58 Ru 0.02205 0.00835 -0.28673 59 Ru -0.00214 -0.00410 -0.00820 60 Ru 0.00161 -0.00761 -0.01557 61 Ru 0.02118 0.01522 0.00784 62 Ru 0.00235 -0.01170 1.67623 63 Ru -0.00132 -0.05890 -2.33418 64 Ru 0.00686 -0.08394 0.26106 65 Ru 0.00675 -0.12083 -0.36314 66 Ru 0.00167 0.00091 -0.00721 67 Ru 0.00071 0.00738 -0.03332 68 O 0.00882 -0.00677 0.00047 69 O -0.00211 0.01686 0.02378 70 O -0.00655 0.00968 -0.00155 71 Ni -0.00242 -0.01103 0.02063 72 Ni -0.00940 -0.00001 0.01006 73 Ni 0.00141 0.00335 0.02579 74 O 0.00683 0.03303 -0.04898 75 H -0.01623 0.06019 0.02580 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.198704 0.008305 20.163643 ( 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 0.026581 -0.019048 23.334222 ( 0.0000, 0.0000, 0.0000) 9 O 3.194886 -0.001728 22.661507 ( 0.0000, 0.0000, 0.0000) 10 O 1.245406 1.568110 21.416123 ( 0.0000, 0.0000, 0.0000) 11 O 5.149757 1.569503 21.421422 ( 0.0000, 0.0000, 0.0000) 12 O 0.001416 0.022210 25.757629 ( 0.0000, 0.0000, 0.0000) 13 O 4.449094 1.510760 24.622291 ( 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 3.199248 3.125338 20.165506 ( 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 0.020761 3.081831 23.423247 ( 0.0000, 0.0000, 0.0000) 23 O 3.195363 3.093322 22.782798 ( 0.0000, 0.0000, 0.0000) 24 O 1.243519 4.645101 21.427848 ( 0.0000, 0.0000, 0.0000) 25 O 5.159941 4.648406 21.441204 ( 0.0000, 0.0000, 0.0000) 26 O -0.143938 3.145528 25.882016 ( 0.0000, 0.0000, 0.0000) 27 O 4.403341 4.787798 24.632312 ( 0.0000, 0.0000, 0.0000) 28 O 2.023967 4.771151 24.723331 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.201421 6.213029 20.168769 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.045662 6.244003 23.328258 ( 0.0000, 0.0000, 0.0000) 38 O 3.194290 6.222796 22.545908 ( 0.0000, 0.0000, 0.0000) 39 O 1.243836 7.780091 21.389165 ( 0.0000, 0.0000, 0.0000) 40 O 5.156986 7.776814 21.402754 ( 0.0000, 0.0000, 0.0000) 41 O -0.000267 6.284342 25.739978 ( 0.0000, 0.0000, 0.0000) 42 O 4.408500 7.813869 24.641456 ( 0.0000, 0.0000, 0.0000) 43 O 2.019050 7.807252 24.671588 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000411 0.003744 21.407498 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198337 1.565158 21.466079 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216355 -0.014577 24.971733 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027348 1.464558 24.619042 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002487 3.111328 21.451587 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199868 4.635902 21.450993 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.221472 3.273882 24.826681 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001002 6.210359 21.444438 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195332 7.800634 21.437763 ( 0.0000, 0.0000, 0.0000) 68 O 3.321008 3.024348 26.494162 ( 0.0000, 0.0000, 0.0000) 69 O 3.243024 0.047445 26.649029 ( 0.0000, 0.0000, 0.0000) 70 O 1.984798 1.552479 24.679298 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.015501 7.772188 24.583314 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.020424 4.762155 24.601705 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.205648 6.297197 24.500093 ( 0.0000, 0.0000, 1.1000) 74 O 0.438227 3.115976 27.192009 ( 0.0000, 0.0000, 0.0000) 75 H -0.321306 3.420124 27.729028 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 09:50:37 -2.53 +inf -528.047580 3 1 +0.0000 iter: 2 09:51:32 -3.11 -2.59 -528.883197 3 1 +0.0000 iter: 3 09:52:27 -3.51 -2.13 -527.957281 3 1 +0.0000 iter: 4 09:53:21 -3.95 -3.00 -527.952311 2 1 +0.0000 iter: 5 09:54:16 -4.78 -3.08 -527.945743 2 1 +0.0000 iter: 6 09:55:11 -4.64 -3.25 -527.942571 2 1 +0.0000 iter: 7 09:56:05 -4.78 -3.29 -527.940012 2 1 -0.0000 iter: 8 09:57:00 -5.19 -3.46 -527.939974 2 1 -0.0000 iter: 9 09:57:54 -5.35 -3.45 -527.939048 2 1 -0.0000 iter: 10 09:58:49 -5.60 -3.52 -527.938822 2 1 -0.0000 iter: 11 09:59:44 -5.66 -3.60 -527.938757 2 1 -0.0001 iter: 12 10:00:38 -5.57 -3.58 -527.938837 2 1 -0.0001 iter: 13 10:01:33 -5.79 -3.66 -527.938602 2 1 -0.0001 iter: 14 10:02:28 -5.54 -3.73 -527.938713 2 1 -0.0001 iter: 15 10:03:23 -5.40 -3.83 -527.938612 2 1 -0.0000 iter: 16 10:04:17 -5.66 -3.96 -527.938798 2 1 -0.0000 iter: 17 10:05:12 -5.89 -3.84 -527.938556 2 1 -0.0000 iter: 18 10:06:07 -6.29 -3.99 -527.938541 2 1 +0.0000 iter: 19 10:07:01 -6.31 -4.05 -527.938477 2 1 +0.0000 Converged after 19 iterations. Dipole moment: (-59.576355, -52.883184, -0.122646) |e|*Ang Total magnetic moment: (0.000000, 0.000000, 0.000006) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, 0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, 0.000000) 13 O ( 0.000000, 0.000000, 0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, 0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, 0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, 0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, 0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, 0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000001) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, 0.000000) 44 O ( 0.000000, 0.000000, 0.000000) 45 O ( 0.000000, 0.000000, 0.000000) 46 O ( 0.000000, 0.000000, 0.000001) 47 Ru ( 0.000000, 0.000000, -0.000002) 48 Ru ( 0.000000, 0.000000, 0.000000) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, 0.000000) 54 Ru ( 0.000000, 0.000000, 0.000001) 55 Ru ( 0.000000, 0.000000, -0.000005) 56 Ru ( 0.000000, 0.000000, 0.000002) 57 Ru ( 0.000000, 0.000000, -0.000001) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000004) 61 Ru ( 0.000000, 0.000000, 0.000001) 62 Ru ( 0.000000, 0.000000, 0.000001) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, 0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000001) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, -0.000000) 72 Ni ( 0.000000, 0.000000, 0.000005) 73 Ni ( 0.000000, 0.000000, -0.000004) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +395.808307 Potential: -552.805957 External: +0.000000 XC: -395.851329 Entropy (-ST): -0.424084 Local: +25.122544 -------------------------- Free energy: -528.150519 Extrapolated: -527.938477 Dipole-layer corrected work functions: 5.700272, 6.072370 eV Spin contamination: 0.000021 electrons Fermi level: -5.88632 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98299 0.29121 -5.98299 0.29121 0 344 -5.95582 0.26687 -5.95582 0.26686 0 345 -5.84346 0.09931 -5.84346 0.09930 0 346 -5.82559 0.07630 -5.82559 0.07630 1 343 -5.96346 0.27462 -5.96346 0.27462 1 344 -5.93482 0.24171 -5.93482 0.24171 1 345 -5.88500 0.16447 -5.88500 0.16447 1 346 -5.86415 0.13030 -5.86414 0.13030 Gap: 0.050 eV Transition (v -> c): (s=1, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00254 0.03943 -0.35849 1 O -0.00326 0.02361 0.54438 2 O -0.45737 -0.00179 -0.69419 3 O 0.45229 -0.00447 -0.69063 4 O 0.00385 -0.04406 0.13094 5 O 0.00375 0.10682 0.24486 6 O 0.02227 0.01704 -0.04643 7 O -0.02898 0.01917 -0.04914 8 O 0.06354 -0.02200 -0.12973 9 O -0.03832 0.02665 -0.04249 10 O 0.02737 -0.06099 0.04600 11 O -0.02131 -0.05427 0.06083 12 O 0.05333 0.01484 0.10077 13 O -0.00463 0.02833 -0.05544 14 O -0.00690 -0.01699 -0.37534 15 O -0.00208 -0.03897 0.49186 16 O -0.45706 0.00220 -0.69311 17 O 0.45901 0.00353 -0.69380 18 O 0.01108 -0.02950 -0.09733 19 O -0.01083 -0.03374 0.40712 20 O -0.00960 -0.00854 -0.06315 21 O 0.01133 -0.01397 -0.06234 22 O -0.01446 0.01548 0.02495 23 O 0.01639 -0.03422 0.05444 24 O -0.03853 0.07017 -0.02288 25 O 0.01370 0.03917 -0.02855 26 O 0.02115 -0.00581 0.16106 27 O 0.22655 -0.00824 0.01546 28 O -0.37614 0.08234 0.00225 29 O -0.00623 -0.01605 -0.34573 30 O -0.00240 0.01856 0.62197 31 O -0.44970 -0.00247 -0.68577 32 O 0.44966 -0.00217 -0.68545 33 O -0.00812 -0.00861 -0.06715 34 O -0.00642 0.00190 0.52623 35 O -0.02358 0.01111 -0.01448 36 O 0.02543 0.01061 -0.01428 37 O 0.03492 -0.01725 -0.02321 38 O 0.00455 0.07968 0.26580 39 O -0.02036 0.02420 0.00600 40 O -0.02393 0.01223 0.01463 41 O 0.02056 -0.04762 -0.03081 42 O 0.11595 -0.18275 -0.08043 43 O -0.22774 -0.02580 -0.05402 44 O 0.00123 0.02927 1.40055 45 O -0.00489 -0.01147 1.43082 46 O 0.00155 -0.02154 1.35111 47 Ru -0.00071 0.01620 1.68524 48 Ru 0.00702 -0.05077 -2.38467 49 Ru 0.00884 0.00164 0.15558 50 Ru 0.01181 0.09221 -0.36355 51 Ru 0.02035 -0.00179 0.11883 52 Ru 0.00319 -0.05360 0.01320 53 Ru 0.06304 0.09183 0.07077 54 Ru 0.02269 0.07085 0.00496 55 Ru -0.00014 -0.00400 1.72446 56 Ru 0.00047 0.11117 -2.36117 57 Ru 0.00177 0.09214 0.24832 58 Ru 0.02186 0.01180 -0.28673 59 Ru -0.01382 0.03348 0.02482 60 Ru 0.02027 -0.07898 -0.13846 61 Ru 0.11128 -0.04808 -0.04010 62 Ru 0.00225 -0.01034 1.67936 63 Ru -0.00137 -0.06035 -2.33270 64 Ru 0.00770 -0.07909 0.26883 65 Ru 0.00760 -0.12731 -0.37218 66 Ru 0.02455 -0.07447 0.01898 67 Ru 0.02532 0.15013 -0.11709 68 O 0.04105 -0.02781 0.10763 69 O -0.08610 0.00022 0.02337 70 O -0.10335 -0.07693 -0.02220 71 Ni 0.00854 -0.04977 -0.00771 72 Ni 0.04269 0.03051 0.00507 73 Ni 0.09345 0.07548 -0.03956 74 O -0.02564 -0.09882 -0.26902 75 H -0.09613 0.08731 0.06495 System changes: positions Initializing position-dependent things. Density initialized from wave functions H OO O O Ni ONi O Ni O O O O Ru ORu OO OOu O O Ru Ru O Ru O O Ru O O Ou Ru O O Ru O Ru ORu O O O O ORu Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O 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 3.199473 0.007855 20.166836 ( 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 0.029834 -0.019557 23.332313 ( 0.0000, 0.0000, 0.0000) 9 O 3.194275 -0.001035 22.658637 ( 0.0000, 0.0000, 0.0000) 10 O 1.246062 1.566610 21.418318 ( 0.0000, 0.0000, 0.0000) 11 O 5.150594 1.567798 21.425065 ( 0.0000, 0.0000, 0.0000) 12 O 0.001760 0.023047 25.758842 ( 0.0000, 0.0000, 0.0000) 13 O 4.448983 1.511507 24.619648 ( 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 3.199743 3.122480 20.161340 ( 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 0.021355 3.085077 23.424230 ( 0.0000, 0.0000, 0.0000) 23 O 3.195777 3.092139 22.784275 ( 0.0000, 0.0000, 0.0000) 24 O 1.243592 4.647241 21.425659 ( 0.0000, 0.0000, 0.0000) 25 O 5.160390 4.649594 21.438537 ( 0.0000, 0.0000, 0.0000) 26 O -0.151340 3.147302 25.883822 ( 0.0000, 0.0000, 0.0000) 27 O 4.410139 4.787533 24.632757 ( 0.0000, 0.0000, 0.0000) 28 O 2.015019 4.775129 24.725099 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200912 6.211669 20.167495 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.047166 6.243693 23.324924 ( 0.0000, 0.0000, 0.0000) 38 O 3.194941 6.224351 22.552613 ( 0.0000, 0.0000, 0.0000) 39 O 1.244135 7.779306 21.387180 ( 0.0000, 0.0000, 0.0000) 40 O 5.156877 7.776245 21.402526 ( 0.0000, 0.0000, 0.0000) 41 O 0.001274 6.282990 25.741090 ( 0.0000, 0.0000, 0.0000) 42 O 4.414297 7.809550 24.637359 ( 0.0000, 0.0000, 0.0000) 43 O 2.014877 7.808329 24.667820 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000811 0.002740 21.410174 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199228 1.565265 21.466431 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219846 -0.014558 24.974793 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027690 1.466182 24.618578 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002951 3.111930 21.453120 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200766 4.634412 21.447539 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222425 3.276763 24.827776 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002007 6.208877 21.442745 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196340 7.801546 21.435174 ( 0.0000, 0.0000, 0.0000) 68 O 3.321782 3.024469 26.496482 ( 0.0000, 0.0000, 0.0000) 69 O 3.238459 0.041673 26.652129 ( 0.0000, 0.0000, 0.0000) 70 O 1.983674 1.549445 24.679592 ( 0.0000, 0.0000, 0.0000) 71 Ni 0.016722 7.770668 24.583291 ( 0.0000, 0.0000, 1.1000) 72 Ni 0.023192 4.763953 24.602300 ( 0.0000, 0.0000, 1.1000) 73 Ni 3.209359 6.299357 24.498102 ( 0.0000, 0.0000, 1.1000) 74 O 0.433136 3.106861 27.188350 ( 0.0000, 0.0000, 0.0000) 75 H -0.325987 3.408244 27.731810 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson magmom iter: 1 10:09:31 -2.58 +inf -529.511320 3 1 +0.0000 iter: 2 10:10:26 -2.04 -1.99 -550.840125 4 1 -0.0000 iter: 3 10:11:21 -2.37 -1.46 -528.577515 4 1 +0.0000 iter: 4 10:12:15 -2.88 -2.24 -527.988514 3 1 +0.0000 iter: 5 10:13:10 -3.14 -2.84 -527.979298 3 1 +0.0000 iter: 6 10:14:04 -4.36 -2.89 -527.954132 3 1 +0.0000 iter: 7 10:14:59 -4.61 -3.18 -527.948555 2 1 +0.0000 iter: 8 10:15:54 -4.93 -3.42 -527.947293 2 1 +0.0000 iter: 9 10:16:48 -5.32 -3.51 -527.946518 2 1 +0.0000 iter: 10 10:17:43 -5.71 -3.54 -527.946456 2 1 +0.0000 iter: 11 10:18:38 -5.97 -3.58 -527.946210 2 1 +0.0000 iter: 12 10:19:32 -5.61 -3.57 -527.945679 2 1 -0.0000 iter: 13 10:20:27 -5.31 -3.70 -527.945443 2 1 -0.0000 iter: 14 10:21:21 -5.75 -3.85 -527.945788 2 1 -0.0000 iter: 15 10:22:16 -5.69 -3.64 -527.945485 2 1 -0.0000 iter: 16 10:23:11 -5.75 -3.86 -527.945423 2 1 -0.0000 iter: 17 10:24:05 -6.03 -3.95 -527.945358 2 1 -0.0000 iter: 18 10:25:00 -6.31 -4.09 -527.945369 2 1 -0.0000 Converged after 18 iterations. Dipole moment: (-59.939047, -52.501262, -0.120484) |e|*Ang Total magnetic moment: (0.000000, 0.000000, -0.000017) Local magnetic moments: 0 O ( 0.000000, 0.000000, -0.000000) 1 O ( 0.000000, 0.000000, -0.000000) 2 O ( 0.000000, 0.000000, -0.000000) 3 O ( 0.000000, 0.000000, -0.000000) 4 O ( 0.000000, 0.000000, 0.000000) 5 O ( 0.000000, 0.000000, 0.000000) 6 O ( 0.000000, 0.000000, -0.000000) 7 O ( 0.000000, 0.000000, -0.000000) 8 O ( 0.000000, 0.000000, -0.000000) 9 O ( 0.000000, 0.000000, 0.000000) 10 O ( 0.000000, 0.000000, -0.000000) 11 O ( 0.000000, 0.000000, -0.000000) 12 O ( 0.000000, 0.000000, -0.000000) 13 O ( 0.000000, 0.000000, -0.000000) 14 O ( 0.000000, 0.000000, -0.000000) 15 O ( 0.000000, 0.000000, -0.000000) 16 O ( 0.000000, 0.000000, -0.000000) 17 O ( 0.000000, 0.000000, -0.000000) 18 O ( 0.000000, 0.000000, 0.000000) 19 O ( 0.000000, 0.000000, 0.000000) 20 O ( 0.000000, 0.000000, -0.000000) 21 O ( 0.000000, 0.000000, -0.000000) 22 O ( 0.000000, 0.000000, -0.000000) 23 O ( 0.000000, 0.000000, 0.000000) 24 O ( 0.000000, 0.000000, -0.000000) 25 O ( 0.000000, 0.000000, 0.000000) 26 O ( 0.000000, 0.000000, -0.000000) 27 O ( 0.000000, 0.000000, -0.000000) 28 O ( 0.000000, 0.000000, -0.000000) 29 O ( 0.000000, 0.000000, -0.000000) 30 O ( 0.000000, 0.000000, -0.000000) 31 O ( 0.000000, 0.000000, -0.000000) 32 O ( 0.000000, 0.000000, -0.000000) 33 O ( 0.000000, 0.000000, 0.000000) 34 O ( 0.000000, 0.000000, 0.000000) 35 O ( 0.000000, 0.000000, -0.000000) 36 O ( 0.000000, 0.000000, -0.000000) 37 O ( 0.000000, 0.000000, -0.000000) 38 O ( 0.000000, 0.000000, -0.000000) 39 O ( 0.000000, 0.000000, -0.000000) 40 O ( 0.000000, 0.000000, -0.000000) 41 O ( 0.000000, 0.000000, -0.000000) 42 O ( 0.000000, 0.000000, -0.000000) 43 O ( 0.000000, 0.000000, -0.000000) 44 O ( 0.000000, 0.000000, -0.000000) 45 O ( 0.000000, 0.000000, -0.000000) 46 O ( 0.000000, 0.000000, 0.000000) 47 Ru ( 0.000000, 0.000000, -0.000001) 48 Ru ( 0.000000, 0.000000, -0.000002) 49 Ru ( 0.000000, 0.000000, -0.000000) 50 Ru ( 0.000000, 0.000000, 0.000000) 51 Ru ( 0.000000, 0.000000, -0.000000) 52 Ru ( 0.000000, 0.000000, 0.000002) 53 Ru ( 0.000000, 0.000000, -0.000000) 54 Ru ( 0.000000, 0.000000, -0.000001) 55 Ru ( 0.000000, 0.000000, -0.000003) 56 Ru ( 0.000000, 0.000000, -0.000000) 57 Ru ( 0.000000, 0.000000, -0.000000) 58 Ru ( 0.000000, 0.000000, 0.000000) 59 Ru ( 0.000000, 0.000000, -0.000001) 60 Ru ( 0.000000, 0.000000, 0.000002) 61 Ru ( 0.000000, 0.000000, -0.000001) 62 Ru ( 0.000000, 0.000000, -0.000000) 63 Ru ( 0.000000, 0.000000, 0.000002) 64 Ru ( 0.000000, 0.000000, -0.000000) 65 Ru ( 0.000000, 0.000000, -0.000000) 66 Ru ( 0.000000, 0.000000, -0.000001) 67 Ru ( 0.000000, 0.000000, 0.000000) 68 O ( 0.000000, 0.000000, 0.000000) 69 O ( 0.000000, 0.000000, 0.000000) 70 O ( 0.000000, 0.000000, -0.000000) 71 Ni ( 0.000000, 0.000000, -0.000001) 72 Ni ( 0.000000, 0.000000, 0.000001) 73 Ni ( 0.000000, 0.000000, -0.000009) 74 O ( 0.000000, 0.000000, -0.000000) 75 H ( 0.000000, 0.000000, -0.000000) Energy contributions relative to reference atoms: (reference = -2816639.467869) Kinetic: +394.715554 Potential: -551.926055 External: +0.000000 XC: -395.652036 Entropy (-ST): -0.423750 Local: +25.129043 -------------------------- Free energy: -528.157244 Extrapolated: -527.945369 Dipole-layer corrected work functions: 5.700040, 6.065579 eV Spin contamination: 0.000010 electrons Fermi level: -5.88281 Showing only first 2 kpts Up Down Kpt Band Eigenvalues Occupancy Eigenvalues Occupancy 0 343 -5.98058 0.29201 -5.98058 0.29201 0 344 -5.95154 0.26604 -5.95154 0.26604 0 345 -5.84030 0.09980 -5.84030 0.09980 0 346 -5.82190 0.07608 -5.82190 0.07609 1 343 -5.95932 0.27401 -5.95932 0.27401 1 344 -5.93281 0.24369 -5.93282 0.24369 1 345 -5.88063 0.16304 -5.88064 0.16304 1 346 -5.85981 0.12900 -5.85981 0.12900 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=1, k=1, n=345, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00204 0.03915 -0.36300 1 O -0.00352 0.02222 0.53874 2 O -0.45925 -0.00130 -0.69112 3 O 0.45422 -0.00401 -0.68773 4 O 0.00182 -0.00567 0.00291 5 O 0.00410 0.11091 0.27779 6 O 0.02238 0.00606 -0.04897 7 O -0.02915 0.00751 -0.05047 8 O 0.01641 -0.00852 -0.00426 9 O -0.00538 -0.00504 0.00921 10 O 0.00858 0.00152 0.00787 11 O -0.00141 -0.00451 0.01400 12 O 0.00967 0.00956 0.03388 13 O 0.00560 -0.00733 0.01355 14 O -0.00632 -0.01670 -0.37900 15 O -0.00211 -0.03866 0.48961 16 O -0.45871 0.00250 -0.69146 17 O 0.46043 0.00385 -0.69218 18 O 0.00523 -0.01690 0.00450 19 O -0.00836 -0.04431 0.43003 20 O -0.00820 -0.00606 -0.07261 21 O 0.00952 -0.01363 -0.07142 22 O -0.00440 -0.01890 0.02817 23 O -0.00020 0.00420 0.02645 24 O 0.01013 -0.00846 -0.00870 25 O -0.01434 -0.00680 -0.00727 26 O -0.02913 -0.01460 -0.00169 27 O -0.00165 0.00971 0.01828 28 O 0.03394 0.02493 0.01760 29 O -0.00596 -0.01696 -0.34607 30 O -0.00188 0.01938 0.61761 31 O -0.45185 -0.00289 -0.68274 32 O 0.45177 -0.00262 -0.68257 33 O 0.00072 0.02430 -0.00484 34 O -0.00954 0.00660 0.49946 35 O -0.02657 0.01317 -0.01101 36 O 0.02821 0.01522 -0.01163 37 O 0.00468 -0.01228 0.01803 38 O -0.00175 -0.00191 -0.04650 39 O -0.00184 0.00300 0.00019 40 O 0.00418 -0.00164 0.00508 41 O 0.00354 0.00890 -0.00570 42 O -0.00524 0.00230 -0.02902 43 O -0.00431 -0.01259 -0.01703 44 O 0.00155 0.02916 1.39281 45 O -0.00513 -0.01221 1.42547 46 O 0.00138 -0.01879 1.34656 47 Ru -0.00075 0.01657 1.69352 48 Ru 0.00726 -0.05184 -2.39005 49 Ru 0.00821 0.00710 0.18757 50 Ru 0.01181 0.08940 -0.35294 51 Ru -0.00564 0.00506 -0.00633 52 Ru -0.00219 0.03447 -0.01133 53 Ru 0.03485 -0.01550 0.01123 54 Ru -0.01517 0.01817 -0.00746 55 Ru -0.00021 -0.00371 1.73228 56 Ru 0.00074 0.11076 -2.36578 57 Ru 0.00036 0.08701 0.18290 58 Ru 0.02203 0.01051 -0.30324 59 Ru 0.00124 -0.01129 -0.00854 60 Ru -0.00389 -0.00730 0.01604 61 Ru 0.00440 0.02907 0.00097 62 Ru 0.00231 -0.01170 1.68779 63 Ru -0.00131 -0.05943 -2.33683 64 Ru 0.00743 -0.08123 0.24181 65 Ru 0.00651 -0.12345 -0.37544 66 Ru -0.00432 0.00841 0.01183 67 Ru -0.00117 -0.02998 -0.01724 68 O 0.00549 -0.00803 0.00940 69 O -0.01950 -0.00618 0.00075 70 O -0.02335 -0.00418 0.01873 71 Ni -0.00425 0.00233 0.01012 72 Ni -0.00599 -0.01237 0.00014 73 Ni 0.00398 -0.00412 0.02976 74 O -0.00837 0.02100 -0.03778 75 H -0.02708 0.01690 0.02378 Writing to Ni-ABC2-OOH3-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 36.379 36.377 0.0% | Symmetrize density: 0.002 0.002 0.0% | Forces: 1090.330 1090.330 1.4% || Hamiltonian: 43.849 0.026 0.0% | Atomic: 4.875 0.038 0.0% | XC Correction: 4.837 4.837 0.0% | Calculate atomic Hamiltonians: 0.571 0.571 0.0% | Communicate: 16.031 16.031 0.0% | Hartree integrate/restrict: 0.386 0.386 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 9.029 4.098 0.0% | Communicate bwd 0: 0.889 0.889 0.0% | Communicate bwd 1: 0.886 0.886 0.0% | Communicate fwd 0: 0.746 0.746 0.0% | Communicate fwd 1: 0.944 0.944 0.0% | fft: 0.660 0.660 0.0% | fft2: 0.806 0.806 0.0% | XC 3D grid: 12.886 12.886 0.0% | vbar: 0.043 0.043 0.0% | LCAO initialization: 12.090 0.734 0.0% | LCAO eigensolver: 2.641 0.003 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 1.872 1.872 0.0% | Orbital Layouts: 0.759 0.759 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.006 0.006 0.0% | LCAO to grid: 7.568 7.568 0.0% | Set positions (LCAO WFS): 1.147 0.908 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.111 0.111 0.0% | mktci: 0.124 0.124 0.0% | Redistribute: 0.058 0.058 0.0% | SCF-cycle: 70621.874 8.045 0.0% | Davidson: 69197.619 13652.435 17.9% |------| Apply hamiltonian: 1694.609 1694.609 2.2% || Subspace diag: 9877.399 0.536 0.0% | calc_h_matrix: 4053.776 2604.196 3.4% || Apply hamiltonian: 1449.580 1449.580 1.9% || diagonalize: 456.552 456.552 0.6% | rotate_psi: 5366.536 5366.536 7.0% |--| calc. matrices: 28681.946 18482.486 24.2% |---------| Apply hamiltonian: 10199.460 10199.460 13.4% |----| diagonalize: 4577.055 4577.055 6.0% |-| rotate_psi: 10714.174 10714.174 14.1% |-----| Density: 177.329 0.031 0.0% | Atomic density matrices: 20.529 20.529 0.0% | Mix: 10.847 10.847 0.0% | Multipole moments: 0.753 0.753 0.0% | Pseudo density: 145.169 145.144 0.2% | Symmetrize density: 0.026 0.026 0.0% | Hamiltonian: 849.601 0.500 0.0% | Atomic: 94.787 0.791 0.0% | XC Correction: 93.996 93.996 0.1% | Calculate atomic Hamiltonians: 11.094 11.094 0.0% | Communicate: 310.485 310.485 0.4% | Hartree integrate/restrict: 7.725 7.725 0.0% | Poisson: 174.890 79.539 0.1% | Communicate bwd 0: 17.232 17.232 0.0% | Communicate bwd 1: 17.141 17.141 0.0% | Communicate fwd 0: 14.455 14.455 0.0% | Communicate fwd 1: 18.339 18.339 0.0% | fft: 12.740 12.740 0.0% | fft2: 15.444 15.444 0.0% | XC 3D grid: 249.279 249.279 0.3% | vbar: 0.841 0.841 0.0% | Orthonormalize: 389.281 0.042 0.0% | calc_s_matrix: 62.785 62.785 0.1% | inverse-cholesky: 191.711 191.711 0.3% | projections: 0.008 0.008 0.0% | rotate_psi_s: 134.736 134.736 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 4444.699 4444.699 5.8% |-| ------------------------------------------------------------------- Total: 76249.279 100.0% Memory usage: 731.66 MiB Date: Fri Oct 7 10:25:19 2022