___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node490.cluster Date: Tue Aug 22 16:46:53 2023 Arch: x86_64 Pid: 24417 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: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization Reference energy: -2756063.679360 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.91 MiB Calculator: 220.93 MiB Density: 6.09 MiB Arrays: 1.56 MiB Localized functions: 3.95 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 213.55 MiB Arrays psit_nG: 140.62 MiB Eigensolver: 71.89 MiB Projections: 0.48 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 1320 Number of bands in calculation: 400 Bands to converge: occupied states only Number of valence electrons: 660 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 400 bands from LCAO basis set ORu O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ti O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199795 0.001246 20.132448 ( 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 -0.003079 0.000492 23.368559 ( 0.0000, 0.0000, 0.0000) 9 O 3.206323 0.001509 22.770275 ( 0.0000, 0.0000, 0.0000) 10 O 1.243647 1.550190 21.420527 ( 0.0000, 0.0000, 0.0000) 11 O 5.156626 1.551895 21.417639 ( 0.0000, 0.0000, 0.0000) 12 O 0.002011 0.001821 25.983305 ( 0.0000, 0.0000, 0.0000) 13 O 4.441336 1.506358 24.710254 ( 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 3.200278 3.111230 20.165426 ( 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 -0.000054 3.129605 23.409357 ( 0.0000, 0.0000, 0.0000) 23 O 3.200872 3.103450 22.555710 ( 0.0000, 0.0000, 0.0000) 24 O 1.231471 4.663846 21.414881 ( 0.0000, 0.0000, 0.0000) 25 O 5.175247 4.664243 21.419326 ( 0.0000, 0.0000, 0.0000) 26 O 0.001719 3.074458 25.789278 ( 0.0000, 0.0000, 0.0000) 27 O 4.459416 4.667538 24.774639 ( 0.0000, 0.0000, 0.0000) 28 O 1.936479 4.667700 24.767430 ( 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 3.200620 6.217079 20.163982 ( 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 0.002460 6.201986 23.409385 ( 0.0000, 0.0000, 0.0000) 38 O 3.201551 6.230132 22.549028 ( 0.0000, 0.0000, 0.0000) 39 O 1.243113 7.778979 21.418856 ( 0.0000, 0.0000, 0.0000) 40 O 5.158661 7.776831 21.415406 ( 0.0000, 0.0000, 0.0000) 41 O 0.001577 6.255736 25.790464 ( 0.0000, 0.0000, 0.0000) 42 O 4.440336 7.823284 24.712039 ( 0.0000, 0.0000, 0.0000) 43 O 1.958343 7.821216 24.698831 ( 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 0.001739 0.001433 21.409552 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200709 1.510098 21.465801 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198505 0.002414 24.987081 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000950 1.469066 24.750254 ( 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 0.004130 3.105384 21.446823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203152 4.665098 21.435077 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000013 4.665785 24.744711 ( 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 0.004948 6.222338 21.445351 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201398 7.821100 21.464297 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001849 7.861025 24.750388 ( 0.0000, 0.0000, 0.0000) 69 O 1.957265 1.508029 24.697086 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196347 6.213369 25.146496 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197237 3.119585 25.133319 ( 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 iter: 1 16:48:43 +0.45 +inf -689.539086 4 1 iter: 2 16:49:37 +2.03 -1.01 -2073.049176 37 1 iter: 3 16:50:30 +0.23 -0.60 -573.021567 37 1 iter: 4 16:51:23 +1.04 -1.10 -608.835477 33 1 iter: 5 16:52:16 +1.08 -1.10 -612.964505 38 1 iter: 6 16:53:10 +0.72 -1.16 -606.341472 37 1 iter: 7 16:54:03 -0.03 -1.21 -539.065636 37 1 iter: 8 16:54:57 -0.69 -1.31 -575.231500 4 1 iter: 9 16:55:50 -0.21 -1.23 -532.931899 4 1 iter: 10 16:56:43 -0.55 -1.40 -529.037170 3 1 iter: 11 16:57:36 -0.79 -1.45 -526.337793 35 1 iter: 12 16:58:29 -1.02 -1.46 -524.063622 4 1 iter: 13 16:59:23 -1.29 -1.54 -522.261363 4 1 iter: 14 17:00:16 -1.13 -1.58 -549.966863 3 1 iter: 15 17:01:09 -1.43 -1.32 -524.393677 2 1 iter: 16 17:02:03 -1.79 -1.59 -521.483408 32 1 iter: 17 17:02:56 -1.79 -1.75 -521.659418 36 1 iter: 18 17:03:49 -2.11 -1.87 -521.241538 4 1 iter: 19 17:04:42 -2.31 -2.00 -521.092811 4 1 iter: 20 17:05:35 -1.99 -2.03 -532.324237 4 1 iter: 21 17:06:28 -2.15 -1.50 -520.239677 4 1 iter: 22 17:07:21 -2.66 -2.33 -520.164561 3 1 iter: 23 17:08:15 -2.89 -2.38 -520.060996 3 1 iter: 24 17:09:08 -3.26 -2.37 -520.044276 3 1 iter: 25 17:10:01 -3.41 -2.39 -520.057635 3 1 iter: 26 17:10:54 -3.31 -2.37 -520.234489 2 1 iter: 27 17:11:47 -3.64 -2.23 -520.079264 3 1 iter: 28 17:12:40 -3.61 -2.33 -519.985682 3 1 iter: 29 17:13:33 -3.62 -2.46 -520.250913 2 1 iter: 30 17:14:27 -3.79 -2.23 -520.149268 3 1 iter: 31 17:15:20 -3.87 -2.28 -520.174100 3 1 iter: 32 17:16:13 -4.11 -2.27 -520.042706 2 1 iter: 33 17:17:06 -4.15 -2.37 -519.996354 3 1 iter: 34 17:17:59 -3.87 -2.41 -519.953190 3 1 iter: 35 17:18:53 -3.77 -2.51 -519.958847 3 1 iter: 36 17:19:46 -3.84 -2.59 -519.968807 3 1 iter: 37 17:20:39 -3.88 -2.63 -519.980345 3 1 iter: 38 17:21:33 -4.00 -2.75 -519.968784 3 1 iter: 39 17:22:26 -4.25 -2.82 -519.976963 3 1 iter: 40 17:23:19 -4.30 -2.90 -519.979135 2 1 iter: 41 17:24:12 -4.57 -2.78 -519.966934 3 1 iter: 42 17:25:05 -4.55 -2.94 -519.964268 3 1 iter: 43 17:25:58 -4.62 -3.13 -519.966720 3 1 iter: 44 17:26:51 -4.69 -3.05 -519.963207 2 1 iter: 45 17:27:44 -4.72 -3.16 -519.966261 3 1 iter: 46 17:28:37 -5.20 -3.36 -519.964715 2 1 iter: 47 17:29:30 -5.24 -3.39 -519.964511 2 1 iter: 48 17:30:23 -5.07 -3.42 -519.969363 3 1 iter: 49 17:31:17 -5.40 -3.38 -519.966331 2 1 iter: 50 17:32:10 -5.66 -3.55 -519.966209 2 1 iter: 51 17:33:03 -5.79 -3.60 -519.967003 2 1 iter: 52 17:33:57 -5.59 -3.65 -519.967225 2 1 iter: 53 17:34:50 -5.72 -3.68 -519.965300 2 1 iter: 54 17:35:43 -6.15 -3.71 -519.966027 2 1 iter: 55 17:36:36 -6.30 -3.87 -519.965692 2 1 iter: 56 17:37:29 -6.52 -3.79 -519.965571 2 1 iter: 57 17:38:22 -6.51 -3.92 -519.965517 2 1 iter: 58 17:39:15 -6.45 -3.90 -519.965886 2 1 iter: 59 17:40:08 -6.74 -4.09 -519.965249 2 1 iter: 60 17:41:02 -6.83 -4.00 -519.965719 2 1 iter: 61 17:41:55 -6.72 -4.21 -519.965891 2 1 iter: 62 17:42:48 -6.74 -4.25 -519.965769 2 1 iter: 63 17:43:41 -6.92 -4.12 -519.965684 2 1 iter: 64 17:44:34 -7.17 -4.40 -519.965914 2 1 iter: 65 17:45:27 -7.49 -4.29 -519.965376 2 1 Converged after 65 iterations. Dipole moment: (-61.011807, -44.487518, 0.525908) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +394.776254 Potential: -553.284358 External: +0.000000 XC: -384.017181 Entropy (-ST): -1.696934 Local: +23.408376 -------------------------- Free energy: -520.813843 Extrapolated: -519.965376 Dipole-layer corrected work functions: 5.683267, 4.087706 eV Fermi level: -4.88549 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -4.95609 0.44635 0 329 -4.87088 0.30903 0 330 -4.80110 0.20048 0 331 -4.79686 0.19458 1 328 -4.98274 0.48375 1 329 -4.95957 0.45145 1 330 -4.89343 0.34657 1 331 -4.85540 0.28356 No gap Forces in eV/Ang: 0 O 0.00059 -0.00036 -0.32836 1 O -0.00080 -0.00120 0.51504 2 O -0.45739 -0.00572 -0.66160 3 O 0.45680 -0.00580 -0.66196 4 O -0.00352 0.00690 0.34008 5 O 0.00923 0.00894 0.36181 6 O -0.00266 0.02638 -0.07015 7 O 0.00417 0.02733 -0.06302 8 O 0.00201 0.01067 0.12642 9 O -0.00923 -0.00068 0.53542 10 O 0.08219 -0.00536 0.02067 11 O -0.08260 0.00241 0.02719 12 O 0.01161 0.00042 1.19008 13 O -1.55111 0.52374 1.58169 14 O 0.00027 0.00044 -0.31500 15 O -0.00089 0.02457 0.47736 16 O -0.46156 0.00002 -0.65230 17 O 0.46151 -0.00001 -0.65261 18 O -0.00047 -0.19695 -0.02063 19 O 0.01144 -0.03041 0.46837 20 O -0.05620 0.00015 -0.04018 21 O 0.05766 0.00052 -0.03544 22 O 0.00323 -0.02280 0.22153 23 O -0.00702 -0.05131 1.38237 24 O 0.09651 0.00711 0.01903 25 O -0.11150 0.00832 0.01420 26 O 0.00409 -0.10612 0.87737 27 O -2.48613 -0.01090 1.39933 28 O 2.48294 -0.01788 1.41648 29 O 0.00017 0.00159 -0.31474 30 O -0.00102 -0.02506 0.47483 31 O -0.45733 0.00571 -0.66138 32 O 0.45678 0.00586 -0.66177 33 O -0.00503 0.19406 -0.01118 34 O 0.01280 0.03170 0.45992 35 O -0.00400 -0.02327 -0.06960 36 O 0.00544 -0.02464 -0.06247 37 O -0.00455 0.02778 0.22651 38 O -0.01135 0.03178 1.36741 39 O 0.08837 0.00797 0.02695 40 O -0.09136 0.00267 0.03062 41 O 0.00920 0.09345 0.87141 42 O -1.52389 -0.52960 1.58999 43 O 1.52382 -0.52525 1.60480 44 O -0.00005 -0.00008 1.45766 45 O -0.00019 -0.00332 1.44524 46 O -0.00018 0.00262 1.44494 47 Ru 0.00036 -0.00027 1.64496 48 Ru 0.00122 0.02667 -2.43158 49 Ru 0.00264 0.00485 -0.02925 50 Ru -0.00433 0.09712 -0.34181 51 Ru -0.00217 -0.00310 0.02948 52 Ru 0.00160 0.56792 -0.12294 53 Ti 0.00299 0.00861 -4.09696 54 Ru 0.01565 0.35904 -1.34124 55 Ru 0.00017 -0.00308 1.64182 56 Ru 0.00106 0.00180 -2.38885 57 Ru 0.00309 -0.06591 0.27923 58 Ru -0.00398 -0.00344 -0.25619 59 Ru -0.00937 -0.02272 -0.04071 60 Ru -0.00746 0.00803 -0.42324 61 Ru 0.00881 -0.01300 -1.42597 62 Ru 0.00015 0.00334 1.64150 63 Ru 0.00119 -0.02795 -2.43180 64 Ru 0.00337 0.06901 0.26824 65 Ru -0.00458 -0.09652 -0.34272 66 Ru -0.01197 0.03238 -0.01545 67 Ru 0.00081 -0.57633 -0.12034 68 Ru -0.00741 -0.36911 -1.33664 69 O 1.53436 0.51519 1.60125 70 Ti 0.00552 0.06384 -3.73936 71 Ti 0.00026 -0.07520 -3.76118 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199761 0.001313 20.135768 ( 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 -0.003060 0.000596 23.369793 ( 0.0000, 0.0000, 0.0000) 9 O 3.206233 0.001502 22.775503 ( 0.0000, 0.0000, 0.0000) 10 O 1.244449 1.550138 21.420729 ( 0.0000, 0.0000, 0.0000) 11 O 5.155820 1.551918 21.417905 ( 0.0000, 0.0000, 0.0000) 12 O 0.002124 0.001825 25.994924 ( 0.0000, 0.0000, 0.0000) 13 O 4.426192 1.511472 24.725697 ( 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 3.200273 3.109307 20.165224 ( 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 -0.000022 3.129382 23.411520 ( 0.0000, 0.0000, 0.0000) 23 O 3.200803 3.102949 22.569207 ( 0.0000, 0.0000, 0.0000) 24 O 1.232413 4.663916 21.415067 ( 0.0000, 0.0000, 0.0000) 25 O 5.174158 4.664324 21.419464 ( 0.0000, 0.0000, 0.0000) 26 O 0.001759 3.073421 25.797845 ( 0.0000, 0.0000, 0.0000) 27 O 4.435143 4.667431 24.788302 ( 0.0000, 0.0000, 0.0000) 28 O 1.960721 4.667525 24.781260 ( 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 3.200571 6.218974 20.163873 ( 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 0.002416 6.202257 23.411597 ( 0.0000, 0.0000, 0.0000) 38 O 3.201441 6.230442 22.562379 ( 0.0000, 0.0000, 0.0000) 39 O 1.243975 7.779057 21.419120 ( 0.0000, 0.0000, 0.0000) 40 O 5.157769 7.776857 21.415705 ( 0.0000, 0.0000, 0.0000) 41 O 0.001667 6.256648 25.798972 ( 0.0000, 0.0000, 0.0000) 42 O 4.425458 7.818113 24.727563 ( 0.0000, 0.0000, 0.0000) 43 O 1.973220 7.816088 24.714499 ( 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 0.001718 0.001403 21.409839 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200725 1.515642 21.464600 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198534 0.002498 24.947081 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001103 1.472572 24.737159 ( 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 0.004038 3.105162 21.446425 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203079 4.665176 21.430944 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000100 4.665658 24.730789 ( 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 0.004831 6.222654 21.445200 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201406 7.815473 21.463122 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001777 7.857422 24.737338 ( 0.0000, 0.0000, 0.0000) 69 O 1.972245 1.513059 24.712720 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196401 6.213992 25.109987 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197240 3.118851 25.096598 ( 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 iter: 1 17:47:37 -1.52 +inf -524.618815 36 1 iter: 2 17:48:30 -0.74 -1.90 -731.694145 36 1 iter: 3 17:49:23 -1.34 -0.99 -524.966513 36 1 iter: 4 17:50:17 -1.75 -1.87 -521.587193 3 1 iter: 5 17:51:10 -2.26 -2.16 -521.274910 3 1 iter: 6 17:52:03 -2.80 -2.33 -521.090610 3 1 iter: 7 17:52:57 -2.76 -2.50 -520.990460 3 1 iter: 8 17:53:50 -2.90 -2.57 -521.555815 3 1 iter: 9 17:54:43 -3.19 -2.14 -520.893384 3 1 iter: 10 17:55:36 -3.38 -2.70 -520.946945 3 1 iter: 11 17:56:29 -3.47 -2.52 -520.858283 3 1 iter: 12 17:57:23 -3.73 -2.83 -520.855393 3 1 iter: 13 17:58:16 -3.87 -2.86 -520.843226 2 1 iter: 14 17:59:09 -4.18 -3.16 -520.846901 3 1 iter: 15 18:00:03 -4.21 -3.06 -520.845542 3 1 iter: 16 18:00:56 -4.55 -3.45 -520.844350 3 1 iter: 17 18:01:49 -4.83 -3.61 -520.844247 2 1 iter: 18 18:02:42 -4.92 -3.54 -520.844628 3 1 iter: 19 18:03:36 -5.23 -3.73 -520.844890 2 1 iter: 20 18:04:29 -5.43 -3.79 -520.843698 3 1 iter: 21 18:05:22 -5.69 -3.73 -520.844757 2 1 iter: 22 18:06:15 -5.92 -3.97 -520.844543 2 1 iter: 23 18:07:09 -6.12 -3.92 -520.844497 2 1 iter: 24 18:08:02 -6.23 -4.07 -520.844348 2 1 iter: 25 18:08:55 -6.32 -4.17 -520.844816 2 1 iter: 26 18:09:48 -6.54 -4.02 -520.844117 2 1 iter: 27 18:10:41 -6.74 -4.27 -520.844394 2 1 iter: 28 18:11:35 -6.70 -4.35 -520.844514 2 1 iter: 29 18:12:28 -6.84 -4.10 -520.844529 2 1 iter: 30 18:13:21 -6.96 -4.31 -520.844304 2 1 iter: 31 18:14:14 -7.21 -4.53 -520.844475 2 1 iter: 32 18:15:07 -7.34 -4.39 -520.844402 2 1 iter: 33 18:16:00 -7.21 -4.47 -520.844331 2 1 iter: 34 18:16:53 -7.22 -4.58 -520.844471 2 1 iter: 35 18:17:47 -7.42 -4.40 -520.844548 2 1 Converged after 35 iterations. Dipole moment: (-61.018025, -44.510445, 0.495276) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +396.467409 Potential: -555.299383 External: +0.000000 XC: -384.539450 Entropy (-ST): -1.678831 Local: +23.366292 -------------------------- Free energy: -521.683964 Extrapolated: -520.844548 Dipole-layer corrected work functions: 5.680882, 4.178256 eV Fermi level: -4.92957 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.00171 0.44861 0 329 -4.91133 0.30303 0 330 -4.88695 0.26335 0 331 -4.84036 0.19378 1 328 -5.02430 0.48039 1 329 -5.00606 0.45495 1 330 -4.93594 0.34395 1 331 -4.89736 0.28011 No gap Forces in eV/Ang: 0 O 0.00052 -0.00024 -0.33468 1 O -0.00074 -0.00107 0.52572 2 O -0.45366 -0.00537 -0.66224 3 O 0.45313 -0.00541 -0.66260 4 O -0.00101 0.00729 0.32688 5 O 0.00919 0.00876 0.34983 6 O 0.00150 0.02060 -0.07316 7 O 0.00003 0.02154 -0.06616 8 O 0.00087 0.01000 0.00954 9 O -0.01485 -0.00110 0.56076 10 O 0.08696 -0.00060 0.03463 11 O -0.08912 0.00646 0.04188 12 O 0.01498 0.00559 0.73134 13 O -1.08328 0.53395 1.42829 14 O 0.00026 0.00263 -0.32116 15 O -0.00085 0.02690 0.48520 16 O -0.45853 -0.00013 -0.65407 17 O 0.45843 -0.00018 -0.65444 18 O -0.00075 -0.18219 0.00786 19 O 0.01117 -0.02348 0.45966 20 O -0.04957 0.00008 -0.03970 21 O 0.05103 0.00041 -0.03506 22 O 0.00381 -0.05130 0.19167 23 O 0.01636 -0.00311 1.37278 24 O 0.10379 0.00702 0.02323 25 O -0.12088 0.00817 0.01533 26 O 0.00863 -0.03546 0.52560 27 O -1.67735 0.00942 1.22876 28 O 1.65841 0.00084 1.23488 29 O 0.00016 -0.00070 -0.32071 30 O -0.00095 -0.02750 0.48289 31 O -0.45367 0.00554 -0.66206 32 O 0.45319 0.00563 -0.66241 33 O -0.00507 0.17997 0.01768 34 O 0.01250 0.02517 0.45209 35 O 0.00020 -0.01743 -0.07243 36 O 0.00124 -0.01877 -0.06545 37 O -0.00265 0.05921 0.19667 38 O -0.00368 -0.02823 1.37746 39 O 0.09180 0.00316 0.04091 40 O -0.09849 -0.00224 0.04706 41 O 0.01423 0.02957 0.52137 42 O -1.07058 -0.53291 1.43852 43 O 1.04379 -0.53383 1.44601 44 O -0.00005 0.00016 1.44210 45 O -0.00017 -0.00160 1.43409 46 O -0.00017 0.00066 1.43394 47 Ru 0.00037 -0.00003 1.64335 48 Ru 0.00120 0.02292 -2.42399 49 Ru 0.00244 0.00509 0.01578 50 Ru -0.00420 0.08865 -0.33413 51 Ru -0.00189 -0.00106 -0.01459 52 Ru 0.00069 0.51023 -0.13820 53 Ti 0.00435 0.00717 -3.92759 54 Ru 0.00631 0.20314 -0.79006 55 Ru 0.00015 -0.00229 1.64059 56 Ru 0.00105 0.00149 -2.38243 57 Ru 0.00296 -0.06959 0.26866 58 Ru -0.00379 -0.00315 -0.25043 59 Ru -0.00780 -0.03509 -0.07589 60 Ru -0.00793 0.00517 -0.27833 61 Ru 0.00507 -0.00794 -0.85882 62 Ru 0.00013 0.00232 1.64023 63 Ru 0.00116 -0.02390 -2.42378 64 Ru 0.00315 0.07226 0.25760 65 Ru -0.00446 -0.08839 -0.33472 66 Ru -0.00980 0.04398 -0.05430 67 Ru -0.00042 -0.52098 -0.13635 68 Ru -0.00843 -0.21039 -0.78485 69 O 1.05214 0.53873 1.43766 70 Ti 0.01058 0.22233 -3.62266 71 Ti 0.00191 -0.24351 -3.66230 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199754 0.001389 20.139099 ( 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 -0.003052 0.000697 23.369728 ( 0.0000, 0.0000, 0.0000) 9 O 3.206073 0.001491 22.781283 ( 0.0000, 0.0000, 0.0000) 10 O 1.245347 1.550138 21.421103 ( 0.0000, 0.0000, 0.0000) 11 O 5.154898 1.551990 21.418354 ( 0.0000, 0.0000, 0.0000) 12 O 0.002282 0.001889 26.001775 ( 0.0000, 0.0000, 0.0000) 13 O 4.415747 1.516956 24.740115 ( 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 3.200265 3.107461 20.165345 ( 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 0.000017 3.128817 23.413441 ( 0.0000, 0.0000, 0.0000) 23 O 3.201004 3.102984 22.583257 ( 0.0000, 0.0000, 0.0000) 24 O 1.233486 4.663987 21.415310 ( 0.0000, 0.0000, 0.0000) 25 O 5.172907 4.664408 21.419623 ( 0.0000, 0.0000, 0.0000) 26 O 0.001854 3.073157 25.802738 ( 0.0000, 0.0000, 0.0000) 27 O 4.419089 4.667556 24.800651 ( 0.0000, 0.0000, 0.0000) 28 O 1.976558 4.667560 24.793657 ( 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 3.200519 6.220798 20.164095 ( 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 0.002391 6.202907 23.413570 ( 0.0000, 0.0000, 0.0000) 38 O 3.201414 6.230069 22.576504 ( 0.0000, 0.0000, 0.0000) 39 O 1.244921 7.779082 21.419558 ( 0.0000, 0.0000, 0.0000) 40 O 5.156750 7.776827 21.416210 ( 0.0000, 0.0000, 0.0000) 41 O 0.001820 6.256862 25.803824 ( 0.0000, 0.0000, 0.0000) 42 O 4.415123 7.812649 24.742088 ( 0.0000, 0.0000, 0.0000) 43 O 1.983243 7.810607 24.729091 ( 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 0.001699 0.001395 21.409628 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200731 1.520789 21.463163 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198581 0.002570 24.907081 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001154 1.474435 24.729836 ( 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 0.003961 3.104785 21.445599 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202997 4.665225 21.428295 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000146 4.665583 24.722783 ( 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 0.004734 6.223121 21.444589 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201400 7.810213 21.461702 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001689 7.855488 24.730068 ( 0.0000, 0.0000, 0.0000) 69 O 1.982350 1.518611 24.727219 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196516 6.216491 25.073038 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197262 3.116121 25.059217 ( 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 iter: 1 18:19:52 -1.64 +inf -522.905065 33 1 iter: 2 18:20:46 -1.42 -2.11 -586.869110 36 1 iter: 3 18:21:39 -1.78 -1.20 -522.533361 32 1 iter: 4 18:22:33 -2.28 -2.16 -521.926788 4 1 iter: 5 18:23:26 -2.94 -2.52 -521.993504 4 1 iter: 6 18:24:19 -3.43 -2.39 -521.754355 3 1 iter: 7 18:25:12 -3.51 -2.66 -521.652711 3 1 iter: 8 18:26:06 -3.14 -2.77 -521.928813 3 1 iter: 9 18:26:59 -3.38 -2.27 -521.599008 3 1 iter: 10 18:27:52 -3.48 -2.85 -521.561527 3 1 iter: 11 18:28:45 -3.84 -2.99 -521.559145 3 1 iter: 12 18:29:39 -4.08 -3.07 -521.556810 3 1 iter: 13 18:30:32 -4.23 -3.26 -521.572544 1 1 iter: 14 18:31:25 -4.55 -2.97 -521.557100 3 1 iter: 15 18:32:18 -4.64 -3.18 -521.556201 2 1 iter: 16 18:33:11 -4.59 -3.50 -521.558659 3 1 iter: 17 18:34:04 -4.77 -3.30 -521.554116 3 1 iter: 18 18:34:58 -5.03 -3.63 -521.557053 3 1 iter: 19 18:35:51 -5.23 -3.55 -521.554410 3 1 iter: 20 18:36:44 -5.56 -3.91 -521.554577 2 1 iter: 21 18:37:37 -5.85 -4.04 -521.554622 2 1 iter: 22 18:38:30 -6.14 -4.08 -521.555161 2 1 iter: 23 18:39:23 -6.36 -3.84 -521.554744 2 1 iter: 24 18:40:17 -6.35 -4.10 -521.555315 2 1 iter: 25 18:41:10 -6.27 -4.01 -521.554138 3 1 iter: 26 18:42:03 -6.33 -3.91 -521.554949 3 1 iter: 27 18:42:57 -6.78 -4.28 -521.554792 2 1 iter: 28 18:43:50 -7.01 -4.64 -521.554761 2 1 iter: 29 18:44:43 -7.23 -4.54 -521.554791 2 1 iter: 30 18:45:36 -7.41 -4.65 -521.554760 2 1 Converged after 30 iterations. Dipole moment: (-61.033697, -44.537010, 0.467129) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +398.073226 Potential: -557.060869 External: +0.000000 XC: -385.108194 Entropy (-ST): -1.663378 Local: +23.372766 -------------------------- Free energy: -522.386449 Extrapolated: -521.554760 Dipole-layer corrected work functions: 5.680973, 4.263743 eV Fermi level: -4.97236 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.04551 0.45009 0 329 -4.97166 0.33216 0 330 -4.94273 0.28431 0 331 -4.88736 0.19963 1 328 -5.06433 0.47665 1 329 -5.05008 0.45673 1 330 -4.97684 0.34080 1 331 -4.93860 0.27760 No gap Forces in eV/Ang: 0 O 0.00049 -0.00020 -0.33572 1 O -0.00070 -0.00112 0.52328 2 O -0.45229 -0.00529 -0.66264 3 O 0.45178 -0.00533 -0.66300 4 O -0.00054 0.00726 0.32227 5 O 0.00910 0.00860 0.33992 6 O 0.00086 0.01517 -0.07224 7 O 0.00068 0.01606 -0.06533 8 O 0.00091 0.00880 -0.04486 9 O -0.03704 -0.00152 0.58827 10 O 0.08611 0.00403 0.03697 11 O -0.08822 0.00998 0.04424 12 O 0.01790 -0.00005 0.49144 13 O -0.72859 0.54401 1.29721 14 O 0.00025 0.00449 -0.32205 15 O -0.00081 0.02814 0.48229 16 O -0.45756 -0.00014 -0.65556 17 O 0.45747 -0.00019 -0.65593 18 O -0.00086 -0.16379 0.03942 19 O 0.01096 -0.02040 0.45224 20 O -0.04733 0.00004 -0.03573 21 O 0.04876 0.00034 -0.03120 22 O 0.00362 -0.06928 0.16521 23 O -0.00145 0.05260 1.41749 24 O 0.10512 0.00658 0.02279 25 O -0.12329 0.00816 0.01074 26 O 0.01058 -0.00924 0.30209 27 O -1.09973 0.00540 1.09349 28 O 1.11038 0.00433 1.10983 29 O 0.00015 -0.00256 -0.32160 30 O -0.00090 -0.02865 0.48015 31 O -0.45234 0.00547 -0.66244 32 O 0.45188 0.00556 -0.66279 33 O -0.00454 0.16313 0.04975 34 O 0.01225 0.02248 0.44545 35 O -0.00042 -0.01198 -0.07133 36 O 0.00185 -0.01323 -0.06449 37 O -0.00170 0.07982 0.16992 38 O 0.00192 -0.06222 1.40886 39 O 0.09005 -0.00083 0.04280 40 O -0.09937 -0.00633 0.05169 41 O 0.01363 0.00771 0.30678 42 O -0.70808 -0.53947 1.30581 43 O 0.68528 -0.54613 1.32700 44 O -0.00006 0.00010 1.43530 45 O -0.00015 -0.00048 1.43132 46 O -0.00016 -0.00041 1.43124 47 Ru 0.00035 -0.00004 1.64332 48 Ru 0.00118 0.01966 -2.42233 49 Ru 0.00236 0.00518 0.06049 50 Ru -0.00413 0.08272 -0.33123 51 Ru -0.00201 -0.00010 -0.03255 52 Ru 0.00076 0.46573 -0.16133 53 Ti 0.00166 -0.00776 -3.82110 54 Ru 0.00011 0.13721 -0.44046 55 Ru 0.00014 -0.00156 1.64112 56 Ru 0.00101 0.00143 -2.38232 57 Ru 0.00280 -0.07172 0.26511 58 Ru -0.00369 -0.00277 -0.24930 59 Ru -0.00696 -0.03340 -0.07753 60 Ru -0.00752 0.00352 -0.17350 61 Ru 0.00301 -0.00482 -0.50382 62 Ru 0.00013 0.00159 1.64078 63 Ru 0.00115 -0.02058 -2.42208 64 Ru 0.00298 0.07414 0.25422 65 Ru -0.00439 -0.08290 -0.33161 66 Ru -0.00862 0.04222 -0.05929 67 Ru -0.00149 -0.48009 -0.15729 68 Ru -0.00976 -0.14041 -0.43567 69 O 0.69688 0.55108 1.32113 70 Ti 0.01159 0.31311 -3.52515 71 Ti 0.00306 -0.34633 -3.52366 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199748 0.001465 20.142478 ( 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 -0.003042 0.000788 23.369216 ( 0.0000, 0.0000, 0.0000) 9 O 3.205653 0.001474 22.787488 ( 0.0000, 0.0000, 0.0000) 10 O 1.246248 1.550186 21.421489 ( 0.0000, 0.0000, 0.0000) 11 O 5.153975 1.552099 21.418817 ( 0.0000, 0.0000, 0.0000) 12 O 0.002473 0.001879 26.006735 ( 0.0000, 0.0000, 0.0000) 13 O 4.408465 1.522676 24.753587 ( 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 3.200256 3.105765 20.165795 ( 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 0.000055 3.128073 23.415146 ( 0.0000, 0.0000, 0.0000) 23 O 3.200954 3.103602 22.598202 ( 0.0000, 0.0000, 0.0000) 24 O 1.234589 4.664056 21.415547 ( 0.0000, 0.0000, 0.0000) 25 O 5.171613 4.664493 21.419728 ( 0.0000, 0.0000, 0.0000) 26 O 0.001966 3.073074 25.805698 ( 0.0000, 0.0000, 0.0000) 27 O 4.408125 4.667600 24.811985 ( 0.0000, 0.0000, 0.0000) 28 O 1.987683 4.667604 24.805181 ( 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 3.200473 6.222490 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 0.002374 6.203765 23.415324 ( 0.0000, 0.0000, 0.0000) 38 O 3.201439 6.229386 22.591332 ( 0.0000, 0.0000, 0.0000) 39 O 1.245862 7.779069 21.420005 ( 0.0000, 0.0000, 0.0000) 40 O 5.155709 7.776756 21.416754 ( 0.0000, 0.0000, 0.0000) 41 O 0.001960 6.256932 25.806846 ( 0.0000, 0.0000, 0.0000) 42 O 4.408073 7.806979 24.755647 ( 0.0000, 0.0000, 0.0000) 43 O 1.990069 7.804860 24.742895 ( 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 0.001678 0.001395 21.409275 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200739 1.525630 21.461441 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198594 0.002467 24.867081 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001150 1.475831 24.725541 ( 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 0.003888 3.104441 21.444795 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202919 4.665260 21.426580 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000176 4.665536 24.717826 ( 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 0.004645 6.223558 21.443973 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201383 7.805217 21.460026 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001585 7.854064 24.725824 ( 0.0000, 0.0000, 0.0000) 69 O 1.989303 1.524404 24.740967 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196637 6.219857 25.036148 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197295 3.112392 25.022410 ( 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 iter: 1 18:47:37 -1.70 +inf -524.207406 36 1 iter: 2 18:48:31 -1.14 -2.02 -645.919328 34 1 iter: 3 18:49:24 -1.56 -1.08 -523.493316 36 1 iter: 4 18:50:17 -2.10 -2.14 -522.404865 4 1 iter: 5 18:51:11 -2.67 -2.57 -522.345714 3 1 iter: 6 18:52:04 -3.17 -2.70 -522.306203 3 1 iter: 7 18:52:58 -3.54 -2.64 -522.237746 3 1 iter: 8 18:53:51 -3.34 -2.83 -522.321372 3 1 iter: 9 18:54:44 -3.91 -2.47 -522.276383 3 1 iter: 10 18:55:37 -3.71 -2.54 -522.217754 3 1 iter: 11 18:56:30 -3.60 -2.90 -522.179250 3 1 iter: 12 18:57:23 -4.01 -3.15 -522.177399 2 1 iter: 13 18:58:17 -4.28 -3.25 -522.179455 3 1 iter: 14 18:59:10 -4.41 -3.20 -522.177190 3 1 iter: 15 19:00:03 -4.60 -3.34 -522.177730 3 1 iter: 16 19:00:57 -4.62 -3.16 -522.177617 3 1 iter: 17 19:01:50 -4.97 -3.37 -522.175700 3 1 iter: 18 19:02:43 -5.05 -3.55 -522.175298 3 1 iter: 19 19:03:36 -5.18 -3.67 -522.175718 2 1 iter: 20 19:04:29 -5.50 -3.58 -522.175176 3 1 iter: 21 19:05:23 -5.63 -3.80 -522.174169 3 1 iter: 22 19:06:16 -5.69 -3.57 -522.175214 3 1 iter: 23 19:07:09 -6.00 -3.75 -522.175035 2 1 iter: 24 19:08:03 -6.17 -3.87 -522.174841 2 1 iter: 25 19:08:56 -6.32 -4.01 -522.174851 2 1 iter: 26 19:09:49 -6.55 -3.99 -522.174721 2 1 iter: 27 19:10:42 -6.05 -4.20 -522.174123 2 1 iter: 28 19:11:36 -6.15 -3.91 -522.174931 2 1 iter: 29 19:12:29 -6.43 -4.01 -522.174391 2 1 iter: 30 19:13:22 -6.68 -4.48 -522.174393 2 1 iter: 31 19:14:15 -6.95 -4.65 -522.174503 2 1 iter: 32 19:15:09 -7.20 -4.51 -522.174442 2 1 iter: 33 19:16:02 -7.56 -4.59 -522.174454 2 1 Converged after 33 iterations. Dipole moment: (-61.049478, -44.546762, 0.437523) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +399.509000 Potential: -558.622670 External: +0.000000 XC: -385.632229 Entropy (-ST): -1.650791 Local: +23.396840 -------------------------- Free energy: -522.999849 Extrapolated: -522.174454 Dipole-layer corrected work functions: 5.680730, 4.353322 eV Fermi level: -5.01703 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.09170 0.45231 0 329 -5.03897 0.36976 0 330 -4.98513 0.28062 0 331 -4.93942 0.21012 1 328 -5.10577 0.47224 1 329 -5.09615 0.45873 1 330 -5.02012 0.33849 1 331 -4.98243 0.27625 No gap Forces in eV/Ang: 0 O 0.00048 -0.00016 -0.33610 1 O -0.00067 -0.00117 0.51828 2 O -0.45223 -0.00561 -0.66300 3 O 0.45174 -0.00565 -0.66336 4 O -0.00176 0.00858 0.32576 5 O 0.00892 0.00844 0.33023 6 O -0.00124 0.01015 -0.07123 7 O 0.00279 0.01100 -0.06442 8 O 0.00147 0.00793 -0.07111 9 O -0.05357 -0.00093 0.61475 10 O 0.08448 0.00853 0.03938 11 O -0.08647 0.01338 0.04673 12 O 0.01585 -0.00139 0.29859 13 O -0.45127 0.51254 1.18966 14 O 0.00024 0.00581 -0.32171 15 O -0.00076 0.02767 0.47976 16 O -0.45790 -0.00017 -0.65693 17 O 0.45779 -0.00021 -0.65729 18 O -0.00051 -0.14758 0.07240 19 O 0.01076 -0.01877 0.44515 20 O -0.04621 0.00004 -0.03168 21 O 0.04762 0.00029 -0.02723 22 O 0.00357 -0.07685 0.13681 23 O -0.00585 0.05827 1.45166 24 O 0.10695 0.00626 0.02684 25 O -0.12641 0.00805 0.01011 26 O 0.01055 0.00241 0.15116 27 O -0.74124 -0.00216 0.93970 28 O 0.73893 -0.00269 0.97280 29 O 0.00014 -0.00386 -0.32125 30 O -0.00083 -0.02810 0.47770 31 O -0.45232 0.00581 -0.66280 32 O 0.45188 0.00590 -0.66315 33 O -0.00342 0.14905 0.08268 34 O 0.01203 0.02130 0.43897 35 O -0.00252 -0.00696 -0.07012 36 O 0.00395 -0.00813 -0.06342 37 O -0.00140 0.08862 0.14108 38 O -0.01425 -0.09448 1.43044 39 O 0.08777 -0.00443 0.04478 40 O -0.09858 -0.00953 0.05616 41 O 0.01183 -0.00323 0.15906 42 O -0.43895 -0.52080 1.18708 43 O 0.42862 -0.50957 1.20130 44 O -0.00005 0.00005 1.43343 45 O -0.00014 -0.00019 1.43258 46 O -0.00015 -0.00068 1.43260 47 Ru 0.00035 -0.00004 1.64401 48 Ru 0.00114 0.01656 -2.41986 49 Ru 0.00225 0.00542 0.09976 50 Ru -0.00407 0.07823 -0.33025 51 Ru -0.00185 0.00050 -0.03114 52 Ru -0.00031 0.43717 -0.19046 53 Ti 0.00153 -0.01978 -3.67764 54 Ru -0.00391 0.09616 -0.18029 55 Ru 0.00013 -0.00162 1.64227 56 Ru 0.00097 0.00139 -2.38089 57 Ru 0.00266 -0.07393 0.26412 58 Ru -0.00362 -0.00244 -0.24984 59 Ru -0.00610 -0.02904 -0.06350 60 Ru -0.00731 0.00279 -0.09592 61 Ru 0.00376 -0.00265 -0.23667 62 Ru 0.00013 0.00165 1.64194 63 Ru 0.00111 -0.01745 -2.41956 64 Ru 0.00276 0.07626 0.25356 65 Ru -0.00433 -0.07884 -0.33043 66 Ru -0.00780 0.03780 -0.04829 67 Ru -0.00238 -0.45132 -0.18758 68 Ru -0.01014 -0.09723 -0.17594 69 O 0.43502 0.51064 1.18927 70 Ti 0.01113 0.33392 -3.41809 71 Ti 0.00443 -0.34447 -3.47122 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199723 0.001560 20.146049 ( 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 -0.003024 0.000874 23.368562 ( 0.0000, 0.0000, 0.0000) 9 O 3.205048 0.001466 22.794191 ( 0.0000, 0.0000, 0.0000) 10 O 1.247157 1.550280 21.421903 ( 0.0000, 0.0000, 0.0000) 11 O 5.153047 1.552245 21.419309 ( 0.0000, 0.0000, 0.0000) 12 O 0.002637 0.001854 26.010284 ( 0.0000, 0.0000, 0.0000) 13 O 4.403394 1.528179 24.766556 ( 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 3.200251 3.104167 20.166604 ( 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 0.000093 3.127264 23.416625 ( 0.0000, 0.0000, 0.0000) 23 O 3.200850 3.104175 22.614076 ( 0.0000, 0.0000, 0.0000) 24 O 1.235746 4.664123 21.415841 ( 0.0000, 0.0000, 0.0000) 25 O 5.170244 4.664581 21.419836 ( 0.0000, 0.0000, 0.0000) 26 O 0.002075 3.073021 25.807570 ( 0.0000, 0.0000, 0.0000) 27 O 4.399553 4.667534 24.822170 ( 0.0000, 0.0000, 0.0000) 28 O 1.996225 4.667535 24.815773 ( 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 3.200437 6.224106 20.165574 ( 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 0.002357 6.204700 23.416848 ( 0.0000, 0.0000, 0.0000) 38 O 3.201242 6.228384 22.606925 ( 0.0000, 0.0000, 0.0000) 39 O 1.246808 7.779022 21.420477 ( 0.0000, 0.0000, 0.0000) 40 O 5.154647 7.776654 21.417350 ( 0.0000, 0.0000, 0.0000) 41 O 0.002078 6.256968 25.808807 ( 0.0000, 0.0000, 0.0000) 42 O 4.403141 7.801352 24.768564 ( 0.0000, 0.0000, 0.0000) 43 O 1.994950 7.799397 24.755964 ( 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 0.001658 0.001398 21.409003 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200735 1.530419 21.459336 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198608 0.002232 24.827082 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001113 1.477025 24.723269 ( 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 0.003821 3.104151 21.444180 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202841 4.665294 21.425471 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000224 4.665504 24.714931 ( 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 0.004558 6.223944 21.443524 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201357 7.800278 21.457951 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001475 7.852858 24.723597 ( 0.0000, 0.0000, 0.0000) 69 O 1.994247 1.529850 24.753899 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196750 6.223300 24.998979 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197343 3.108893 24.984581 ( 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 iter: 1 19:18:06 -1.72 +inf -525.377268 35 1 iter: 2 19:19:00 -0.97 -1.96 -687.403101 36 1 iter: 3 19:19:53 -1.47 -1.03 -525.365658 36 1 iter: 4 19:20:47 -1.92 -1.99 -523.068736 4 1 iter: 5 19:21:41 -2.45 -2.34 -522.944933 4 1 iter: 6 19:22:34 -3.05 -2.53 -522.852696 3 1 iter: 7 19:23:28 -3.27 -2.82 -522.821177 3 1 iter: 8 19:24:21 -3.27 -2.80 -523.133197 3 1 iter: 9 19:25:15 -3.57 -2.29 -522.798120 3 1 iter: 10 19:26:09 -3.77 -2.72 -522.845233 3 1 iter: 11 19:27:02 -3.94 -2.57 -522.770820 3 1 iter: 12 19:27:55 -4.10 -2.85 -522.753455 3 1 iter: 13 19:28:49 -4.42 -3.15 -522.751656 3 1 iter: 14 19:29:42 -4.48 -3.22 -522.751047 3 1 iter: 15 19:30:35 -4.55 -3.42 -522.750846 3 1 iter: 16 19:31:29 -5.03 -3.53 -522.750083 3 1 iter: 17 19:32:22 -5.06 -3.58 -522.750020 3 1 iter: 18 19:33:16 -5.29 -3.63 -522.750477 3 1 iter: 19 19:34:09 -5.47 -3.80 -522.749918 3 1 iter: 20 19:35:03 -5.75 -3.95 -522.749803 2 1 iter: 21 19:35:57 -5.97 -3.97 -522.749872 2 1 iter: 22 19:36:50 -6.21 -4.06 -522.749802 2 1 iter: 23 19:37:43 -6.34 -4.06 -522.749661 2 1 iter: 24 19:38:37 -6.36 -4.26 -522.749870 2 1 iter: 25 19:39:30 -6.50 -4.26 -522.749719 2 1 iter: 26 19:40:23 -6.59 -4.23 -522.749629 2 1 iter: 27 19:41:17 -6.89 -4.47 -522.749690 2 1 iter: 28 19:42:11 -7.01 -4.54 -522.749743 2 1 iter: 29 19:43:04 -7.08 -4.65 -522.749716 2 1 iter: 30 19:43:58 -7.58 -4.49 -522.749779 2 1 Converged after 30 iterations. Dipole moment: (-61.062332, -44.550273, 0.404086) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +400.953759 Potential: -560.183603 External: +0.000000 XC: -386.139079 Entropy (-ST): -1.641222 Local: +23.439755 -------------------------- Free energy: -523.570390 Extrapolated: -522.749779 Dipole-layer corrected work functions: 5.681120, 4.455159 eV Fermi level: -5.06814 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.14456 0.45484 0 329 -5.10421 0.39281 0 330 -5.03478 0.27824 0 331 -4.99808 0.22111 1 328 -5.15267 0.46639 1 329 -5.14828 0.46018 1 330 -5.07015 0.33669 1 331 -5.03318 0.27566 No gap Forces in eV/Ang: 0 O 0.00048 -0.00016 -0.33752 1 O -0.00060 -0.00120 0.51321 2 O -0.45268 -0.00545 -0.66386 3 O 0.45220 -0.00549 -0.66422 4 O -0.00332 0.01008 0.34072 5 O 0.00871 0.00830 0.32469 6 O -0.00275 0.00557 -0.07006 7 O 0.00428 0.00639 -0.06338 8 O 0.00217 0.00712 -0.07593 9 O -0.04400 -0.00038 0.65080 10 O 0.08158 0.01278 0.03668 11 O -0.08382 0.01642 0.04448 12 O 0.01303 -0.00169 0.14079 13 O -0.24012 0.47916 1.06880 14 O 0.00024 0.00716 -0.32289 15 O -0.00070 0.02641 0.48042 16 O -0.45846 -0.00020 -0.65862 17 O 0.45834 -0.00024 -0.65898 18 O 0.00015 -0.13042 0.09680 19 O 0.01062 -0.01800 0.44188 20 O -0.04371 0.00001 -0.02829 21 O 0.04510 0.00024 -0.02390 22 O 0.00360 -0.07806 0.11296 23 O 0.00492 0.08620 1.53018 24 O 0.10782 0.00565 0.02871 25 O -0.12922 0.00798 0.00764 26 O 0.01020 0.01144 0.03912 27 O -0.42283 -0.02271 0.81292 28 O 0.42560 -0.02376 0.83903 29 O 0.00015 -0.00516 -0.32246 30 O -0.00077 -0.02671 0.47861 31 O -0.45279 0.00568 -0.66365 32 O 0.45237 0.00577 -0.66399 33 O -0.00246 0.13389 0.10672 34 O 0.01184 0.02101 0.43618 35 O -0.00403 -0.00233 -0.06876 36 O 0.00543 -0.00343 -0.06220 37 O -0.00183 0.08964 0.11875 38 O 0.00630 -0.09273 1.51380 39 O 0.08471 -0.00766 0.04178 40 O -0.09593 -0.01207 0.05500 41 O 0.01081 -0.01394 0.04709 42 O -0.23121 -0.48685 1.06213 43 O 0.21857 -0.45602 1.10417 44 O -0.00002 0.00001 1.42649 45 O -0.00012 0.00029 1.42770 46 O -0.00013 -0.00117 1.42780 47 Ru 0.00035 -0.00006 1.64276 48 Ru 0.00109 0.01502 -2.41976 49 Ru 0.00204 0.00563 0.13536 50 Ru -0.00403 0.07509 -0.32985 51 Ru -0.00145 0.00095 -0.02346 52 Ru -0.00160 0.41115 -0.22402 53 Ti 0.00447 -0.00098 -3.52531 54 Ru -0.00547 0.06549 0.03427 55 Ru 0.00013 -0.00118 1.64141 56 Ru 0.00094 0.00138 -2.38351 57 Ru 0.00250 -0.07509 0.26279 58 Ru -0.00357 -0.00212 -0.25158 59 Ru -0.00540 -0.02121 -0.04663 60 Ru -0.00752 0.00112 -0.03333 61 Ru 0.00295 -0.00174 -0.01246 62 Ru 0.00013 0.00124 1.64110 63 Ru 0.00105 -0.01592 -2.41942 64 Ru 0.00260 0.07715 0.25259 65 Ru -0.00425 -0.07608 -0.32992 66 Ru -0.00710 0.02998 -0.03379 67 Ru -0.00413 -0.42779 -0.22103 68 Ru -0.00935 -0.06510 0.03741 69 O 0.22577 0.45985 1.10338 70 Ti 0.01127 0.34427 -3.38819 71 Ti 0.00514 -0.34376 -3.44788 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199677 0.001676 20.149950 ( 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 -0.002996 0.000956 23.368012 ( 0.0000, 0.0000, 0.0000) 9 O 3.204595 0.001464 22.801504 ( 0.0000, 0.0000, 0.0000) 10 O 1.248063 1.550416 21.422280 ( 0.0000, 0.0000, 0.0000) 11 O 5.152119 1.552423 21.419774 ( 0.0000, 0.0000, 0.0000) 12 O 0.002768 0.001829 26.012878 ( 0.0000, 0.0000, 0.0000) 13 O 4.399633 1.533489 24.778900 ( 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 3.200255 3.102671 20.167643 ( 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 0.000132 3.126463 23.417952 ( 0.0000, 0.0000, 0.0000) 23 O 3.200888 3.105011 22.631425 ( 0.0000, 0.0000, 0.0000) 24 O 1.236947 4.664187 21.416161 ( 0.0000, 0.0000, 0.0000) 25 O 5.168805 4.664671 21.419922 ( 0.0000, 0.0000, 0.0000) 26 O 0.002177 3.072979 25.808841 ( 0.0000, 0.0000, 0.0000) 27 O 4.392883 4.667206 24.831639 ( 0.0000, 0.0000, 0.0000) 28 O 2.002925 4.667190 24.825547 ( 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 3.200411 6.225641 20.166723 ( 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 0.002330 6.205622 23.418243 ( 0.0000, 0.0000, 0.0000) 38 O 3.201308 6.227499 22.624062 ( 0.0000, 0.0000, 0.0000) 39 O 1.247753 7.778945 21.420912 ( 0.0000, 0.0000, 0.0000) 40 O 5.153586 7.776529 21.417929 ( 0.0000, 0.0000, 0.0000) 41 O 0.002188 6.256960 25.810155 ( 0.0000, 0.0000, 0.0000) 42 O 4.399494 7.795930 24.780819 ( 0.0000, 0.0000, 0.0000) 43 O 1.998513 7.794377 24.768725 ( 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 0.001642 0.001404 21.408869 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200717 1.535191 21.456812 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198663 0.002261 24.787082 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001076 1.478129 24.722420 ( 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 0.003757 3.103950 21.443764 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202756 4.665312 21.424767 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000267 4.665471 24.713528 ( 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 0.004473 6.224246 21.443260 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201312 7.795325 21.455459 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001375 7.851750 24.722780 ( 0.0000, 0.0000, 0.0000) 69 O 1.997890 1.534882 24.766671 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196865 6.226744 24.960474 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197398 3.105517 24.945354 ( 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 iter: 1 19:46:02 -1.72 +inf -526.966669 36 1 iter: 2 19:46:55 -0.69 -1.88 -760.810944 37 1 iter: 3 19:47:49 -1.32 -0.97 -529.056277 37 1 iter: 4 19:48:42 -1.69 -1.79 -524.220945 3 1 iter: 5 19:49:35 -2.24 -2.08 -523.508111 4 1 iter: 6 19:50:29 -2.87 -2.57 -523.416961 3 1 iter: 7 19:51:22 -2.96 -2.74 -523.431754 3 1 iter: 8 19:52:15 -3.27 -2.60 -523.560868 3 1 iter: 9 19:53:09 -3.44 -2.41 -523.337519 3 1 iter: 10 19:54:02 -3.71 -2.82 -523.405969 3 1 iter: 11 19:54:55 -3.85 -2.57 -523.316603 3 1 iter: 12 19:55:48 -4.02 -3.00 -523.307837 3 1 iter: 13 19:56:41 -4.21 -3.17 -523.308900 3 1 iter: 14 19:57:34 -4.25 -3.14 -523.305408 3 1 iter: 15 19:58:28 -4.65 -3.46 -523.304560 3 1 iter: 16 19:59:21 -4.93 -3.67 -523.304614 2 1 iter: 17 20:00:14 -5.10 -3.72 -523.304395 3 1 iter: 18 20:01:07 -5.29 -3.79 -523.304482 3 1 iter: 19 20:02:01 -5.58 -3.88 -523.304378 3 1 iter: 20 20:02:54 -5.79 -3.85 -523.304255 2 1 iter: 21 20:03:47 -6.02 -4.13 -523.304213 2 1 iter: 22 20:04:40 -6.18 -4.16 -523.304229 2 1 iter: 23 20:05:34 -6.18 -4.09 -523.304072 2 1 iter: 24 20:06:27 -6.43 -4.35 -523.304181 2 1 iter: 25 20:07:20 -6.66 -4.50 -523.304085 2 1 iter: 26 20:08:13 -6.82 -4.53 -523.304162 2 1 iter: 27 20:09:06 -6.90 -4.53 -523.304219 2 1 iter: 28 20:10:00 -7.17 -4.43 -523.304205 2 1 iter: 29 20:10:53 -7.49 -4.80 -523.304203 2 1 Converged after 29 iterations. Dipole moment: (-61.073629, -44.570100, 0.366093) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +402.267936 Potential: -561.640124 External: +0.000000 XC: -386.604163 Entropy (-ST): -1.635074 Local: +23.489684 -------------------------- Free energy: -524.121741 Extrapolated: -523.304203 Dipole-layer corrected work functions: 5.680199, 4.569506 eV Fermi level: -5.12485 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.20450 0.45949 0 329 -5.16796 0.40409 0 330 -5.09221 0.27941 0 331 -5.06069 0.22992 1 328 -5.20988 0.46708 1 329 -5.20012 0.45317 1 330 -5.12657 0.33619 1 331 -5.09033 0.27636 No gap Forces in eV/Ang: 0 O 0.00047 -0.00016 -0.33740 1 O -0.00053 -0.00124 0.50573 2 O -0.45160 -0.00533 -0.66337 3 O 0.45114 -0.00537 -0.66373 4 O -0.00863 0.00754 0.35903 5 O 0.00848 0.00817 0.31901 6 O -0.00498 0.00131 -0.06602 7 O 0.00650 0.00214 -0.05947 8 O 0.00302 0.00641 -0.07127 9 O -0.02368 0.00048 0.65297 10 O 0.07737 0.01670 0.03575 11 O -0.07964 0.01904 0.04414 12 O 0.01091 -0.00187 0.01859 13 O -0.07849 0.42704 0.92508 14 O 0.00024 0.00823 -0.32230 15 O -0.00068 0.02373 0.48255 16 O -0.45732 -0.00023 -0.65895 17 O 0.45719 -0.00026 -0.65932 18 O 0.00044 -0.10929 0.11649 19 O 0.01049 -0.01757 0.43834 20 O -0.04142 0.00000 -0.02239 21 O 0.04279 0.00020 -0.01804 22 O 0.00383 -0.07470 0.09162 23 O 0.00478 0.08943 1.51860 24 O 0.10724 0.00528 0.03349 25 O -0.13034 0.00785 0.00867 26 O 0.00969 0.02410 -0.04805 27 O -0.17175 -0.00957 0.68734 28 O 0.17170 -0.01528 0.70848 29 O 0.00015 -0.00617 -0.32186 30 O -0.00074 -0.02392 0.48099 31 O -0.45174 0.00558 -0.66316 32 O 0.45134 0.00567 -0.66349 33 O -0.00234 0.11375 0.12539 34 O 0.01168 0.02108 0.43319 35 O -0.00626 0.00198 -0.06448 36 O 0.00762 0.00091 -0.05807 37 O -0.00244 0.08349 0.09706 38 O 0.00964 -0.12923 1.51553 39 O 0.08086 -0.01067 0.04062 40 O -0.09077 -0.01358 0.05422 41 O 0.01010 -0.02883 -0.04121 42 O -0.07665 -0.41696 0.92448 43 O 0.04659 -0.39777 0.96797 44 O -0.00001 -0.00003 1.42851 45 O -0.00011 0.00029 1.43042 46 O -0.00012 -0.00119 1.43057 47 Ru 0.00033 -0.00007 1.64353 48 Ru 0.00105 0.01384 -2.41113 49 Ru 0.00185 0.00609 0.17260 50 Ru -0.00398 0.07258 -0.32720 51 Ru -0.00155 0.00145 -0.00752 52 Ru -0.00186 0.38415 -0.25492 53 Ti 0.01028 0.01250 -3.34289 54 Ru -0.00705 0.03911 0.21303 55 Ru 0.00012 -0.00102 1.64245 56 Ru 0.00090 0.00139 -2.37874 57 Ru 0.00244 -0.07567 0.26585 58 Ru -0.00355 -0.00184 -0.25125 59 Ru -0.00530 -0.01458 -0.02675 60 Ru -0.00692 0.00252 0.02824 61 Ru 0.00221 -0.00225 0.17664 62 Ru 0.00012 0.00108 1.64217 63 Ru 0.00101 -0.01481 -2.41074 64 Ru 0.00251 0.07763 0.25607 65 Ru -0.00418 -0.07396 -0.32718 66 Ru -0.00704 0.02333 -0.01600 67 Ru -0.00460 -0.40115 -0.24973 68 Ru -0.00919 -0.03727 0.21456 69 O 0.05181 0.40672 0.96810 70 Ti 0.01179 0.34407 -3.34917 71 Ti 0.00806 -0.32652 -3.40256 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199561 0.001756 20.154175 ( 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 -0.002957 0.001034 23.367645 ( 0.0000, 0.0000, 0.0000) 9 O 3.204423 0.001472 22.808912 ( 0.0000, 0.0000, 0.0000) 10 O 1.248942 1.550590 21.422648 ( 0.0000, 0.0000, 0.0000) 11 O 5.151219 1.552626 21.420238 ( 0.0000, 0.0000, 0.0000) 12 O 0.002877 0.001805 26.014791 ( 0.0000, 0.0000, 0.0000) 13 O 4.396775 1.538318 24.790141 ( 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 3.200261 3.101351 20.168857 ( 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 0.000176 3.125725 23.419134 ( 0.0000, 0.0000, 0.0000) 23 O 3.200914 3.105793 22.648871 ( 0.0000, 0.0000, 0.0000) 24 O 1.238162 4.664249 21.416543 ( 0.0000, 0.0000, 0.0000) 25 O 5.167329 4.664762 21.420031 ( 0.0000, 0.0000, 0.0000) 26 O 0.002272 3.073021 25.809678 ( 0.0000, 0.0000, 0.0000) 27 O 4.387626 4.667080 24.840242 ( 0.0000, 0.0000, 0.0000) 28 O 2.008165 4.666978 24.834390 ( 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 3.200382 6.227008 20.168036 ( 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 0.002294 6.206443 23.419487 ( 0.0000, 0.0000, 0.0000) 38 O 3.201395 6.226193 22.641473 ( 0.0000, 0.0000, 0.0000) 39 O 1.248678 7.778840 21.421337 ( 0.0000, 0.0000, 0.0000) 40 O 5.152565 7.776393 21.418498 ( 0.0000, 0.0000, 0.0000) 41 O 0.002292 6.256831 25.811045 ( 0.0000, 0.0000, 0.0000) 42 O 4.396675 7.791228 24.792068 ( 0.0000, 0.0000, 0.0000) 43 O 2.001014 7.789889 24.780468 ( 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 0.001623 0.001414 21.408965 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200698 1.539862 21.453924 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198793 0.002464 24.747911 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001032 1.479133 24.722751 ( 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 0.003689 3.103819 21.443577 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202678 4.665356 21.424525 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000306 4.665423 24.713395 ( 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 0.004383 6.224481 21.443213 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201265 7.790471 21.452633 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001274 7.850752 24.723127 ( 0.0000, 0.0000, 0.0000) 69 O 2.000451 1.539442 24.778426 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196986 6.230086 24.921203 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197488 3.102444 24.905473 ( 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 iter: 1 20:12:56 -1.74 +inf -526.033290 36 1 iter: 2 20:13:50 -1.06 -2.00 -659.569902 35 1 iter: 3 20:14:43 -1.53 -1.06 -525.490892 36 1 iter: 4 20:15:36 -2.06 -2.08 -523.974349 4 1 iter: 5 20:16:30 -2.59 -2.60 -523.955571 3 1 iter: 6 20:17:23 -3.17 -2.73 -523.922819 3 1 iter: 7 20:18:16 -3.60 -2.75 -523.884444 3 1 iter: 8 20:19:09 -3.36 -2.94 -524.030318 3 1 iter: 9 20:20:03 -3.94 -2.44 -523.914775 3 1 iter: 10 20:20:56 -3.74 -2.62 -523.837018 3 1 iter: 11 20:21:49 -3.89 -3.04 -523.829534 3 1 iter: 12 20:22:42 -4.41 -3.36 -523.830031 2 1 iter: 13 20:23:35 -4.37 -3.34 -523.827529 3 1 iter: 14 20:24:28 -4.57 -3.45 -523.834963 2 1 iter: 15 20:25:22 -4.73 -3.12 -523.829632 3 1 iter: 16 20:26:15 -4.95 -3.41 -523.827587 3 1 iter: 17 20:27:08 -5.23 -3.67 -523.827626 3 1 iter: 18 20:28:01 -5.42 -3.82 -523.827917 2 1 iter: 19 20:28:54 -5.64 -3.77 -523.827805 3 1 iter: 20 20:29:47 -6.02 -3.67 -523.827736 2 1 iter: 21 20:30:40 -6.16 -3.87 -523.827743 2 1 iter: 22 20:31:34 -6.01 -3.95 -523.827546 2 1 iter: 23 20:32:27 -6.41 -3.94 -523.827616 2 1 iter: 24 20:33:20 -6.35 -4.17 -523.827635 2 1 iter: 25 20:34:13 -6.12 -4.32 -523.827467 2 1 iter: 26 20:35:06 -6.50 -4.31 -523.827717 2 1 iter: 27 20:35:59 -6.67 -4.05 -523.827570 2 1 iter: 28 20:36:53 -6.97 -4.48 -523.827586 2 1 iter: 29 20:37:46 -7.09 -4.42 -523.827591 2 1 iter: 30 20:38:39 -7.55 -4.65 -523.827603 2 1 Converged after 30 iterations. Dipole moment: (-61.082340, -44.597502, 0.325381) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +404.202177 Potential: -563.659218 External: +0.000000 XC: -387.091448 Entropy (-ST): -1.631217 Local: +23.536495 -------------------------- Free energy: -524.643212 Extrapolated: -523.827603 Dipole-layer corrected work functions: 5.680122, 4.692945 eV Fermi level: -5.18653 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.26881 0.46321 0 329 -5.23224 0.40821 0 330 -5.15766 0.28554 0 331 -5.12543 0.23455 1 328 -5.27380 0.47021 1 329 -5.25270 0.43975 1 330 -5.18775 0.33536 1 331 -5.15256 0.27724 No gap Forces in eV/Ang: 0 O 0.00046 -0.00017 -0.33835 1 O -0.00043 -0.00121 0.49879 2 O -0.45127 -0.00491 -0.66387 3 O 0.45084 -0.00495 -0.66422 4 O -0.00958 0.00506 0.35839 5 O 0.00824 0.00807 0.31608 6 O -0.00752 -0.00234 -0.06210 7 O 0.00899 -0.00145 -0.05575 8 O 0.00363 0.00596 -0.05540 9 O -0.01666 -0.00143 0.56381 10 O 0.07204 0.02081 0.03536 11 O -0.07475 0.02239 0.04434 12 O 0.00894 -0.00187 -0.08689 13 O 0.04626 0.37634 0.82613 14 O 0.00024 0.00921 -0.32296 15 O -0.00067 0.02024 0.48685 16 O -0.45668 -0.00026 -0.66015 17 O 0.45654 -0.00029 -0.66051 18 O 0.00045 -0.09012 0.13509 19 O 0.01039 -0.01737 0.43767 20 O -0.03907 -0.00002 -0.01765 21 O 0.04039 0.00014 -0.01335 22 O 0.00393 -0.06856 0.08098 23 O -0.01008 0.08691 1.61037 24 O 0.10637 0.00488 0.04064 25 O -0.13279 0.00734 0.01284 26 O 0.00869 0.03752 -0.11900 27 O 0.04035 0.00186 0.61506 28 O -0.03030 0.00066 0.60992 29 O 0.00015 -0.00707 -0.32254 30 O -0.00071 -0.02035 0.48577 31 O -0.45143 0.00519 -0.66366 32 O 0.45103 0.00527 -0.66398 33 O -0.00259 0.09496 0.14328 34 O 0.01156 0.02143 0.43294 35 O -0.00872 0.00568 -0.06041 36 O 0.01003 0.00458 -0.05422 37 O -0.00318 0.07341 0.08291 38 O 0.00151 -0.09937 1.55562 39 O 0.07632 -0.01419 0.04026 40 O -0.08466 -0.01573 0.05348 41 O 0.00890 -0.04376 -0.11373 42 O 0.04907 -0.35518 0.83885 43 O -0.07600 -0.35537 0.84822 44 O -0.00001 -0.00002 1.42638 45 O -0.00010 0.00001 1.42778 46 O -0.00011 -0.00095 1.42796 47 Ru 0.00032 -0.00007 1.64295 48 Ru 0.00102 0.01398 -2.40657 49 Ru 0.00146 0.00627 0.20452 50 Ru -0.00389 0.07066 -0.32554 51 Ru -0.00146 0.00179 0.01089 52 Ru -0.00240 0.35293 -0.29126 53 Ti 0.01106 0.01317 -3.05438 54 Ru -0.00826 0.01871 0.35942 55 Ru 0.00012 -0.00068 1.64213 56 Ru 0.00087 0.00138 -2.37951 57 Ru 0.00245 -0.07517 0.26559 58 Ru -0.00355 -0.00156 -0.25191 59 Ru -0.00515 -0.00326 -0.00721 60 Ru -0.00668 0.00161 0.06889 61 Ru 0.00181 -0.00201 0.33178 62 Ru 0.00012 0.00077 1.64190 63 Ru 0.00098 -0.01496 -2.40622 64 Ru 0.00247 0.07691 0.25624 65 Ru -0.00406 -0.07242 -0.32547 66 Ru -0.00687 0.01204 0.00157 67 Ru -0.00486 -0.37378 -0.28217 68 Ru -0.00920 -0.01590 0.36018 69 O -0.06659 0.36576 0.85564 70 Ti 0.01620 0.23891 -3.32342 71 Ti 0.01014 -0.25505 -3.37112 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199439 0.001805 20.158386 ( 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 -0.002911 0.001110 23.367562 ( 0.0000, 0.0000, 0.0000) 9 O 3.204333 0.001455 22.815132 ( 0.0000, 0.0000, 0.0000) 10 O 1.249765 1.550801 21.423011 ( 0.0000, 0.0000, 0.0000) 11 O 5.150370 1.552863 21.420703 ( 0.0000, 0.0000, 0.0000) 12 O 0.002967 0.001784 26.016070 ( 0.0000, 0.0000, 0.0000) 13 O 4.394565 1.542635 24.800663 ( 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 3.200266 3.100202 20.170220 ( 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 0.000221 3.125081 23.420281 ( 0.0000, 0.0000, 0.0000) 23 O 3.200741 3.106465 22.667483 ( 0.0000, 0.0000, 0.0000) 24 O 1.239370 4.664308 21.417009 ( 0.0000, 0.0000, 0.0000) 25 O 5.165822 4.664848 21.420199 ( 0.0000, 0.0000, 0.0000) 26 O 0.002353 3.073171 25.810157 ( 0.0000, 0.0000, 0.0000) 27 O 4.383637 4.667113 24.848485 ( 0.0000, 0.0000, 0.0000) 28 O 2.012264 4.666986 24.842533 ( 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 3.200348 6.228204 20.169491 ( 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 0.002247 6.207119 23.420651 ( 0.0000, 0.0000, 0.0000) 38 O 3.201357 6.225357 22.659374 ( 0.0000, 0.0000, 0.0000) 39 O 1.249560 7.778703 21.421759 ( 0.0000, 0.0000, 0.0000) 40 O 5.151610 7.776240 21.419053 ( 0.0000, 0.0000, 0.0000) 41 O 0.002383 6.256575 25.811550 ( 0.0000, 0.0000, 0.0000) 42 O 4.394535 7.787170 24.802778 ( 0.0000, 0.0000, 0.0000) 43 O 2.002892 7.785774 24.791201 ( 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 0.001604 0.001425 21.409294 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200675 1.544281 21.450659 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198925 0.002657 24.711622 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000986 1.480054 24.724001 ( 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 0.003620 3.103816 21.443600 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202601 4.665391 21.424515 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000343 4.665371 24.714254 ( 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 0.004291 6.224589 21.443362 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201218 7.785824 21.449479 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001173 7.849842 24.724385 ( 0.0000, 0.0000, 0.0000) 69 O 2.002446 1.543638 24.789254 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197163 6.231977 24.881772 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197600 3.100350 24.865528 ( 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 iter: 1 20:40:43 -1.75 +inf -526.868847 36 1 iter: 2 20:41:36 -0.99 -1.97 -686.538126 35 1 iter: 3 20:42:29 -1.48 -1.03 -527.206819 37 1 iter: 4 20:43:23 -1.93 -1.95 -524.600459 4 1 iter: 5 20:44:16 -2.46 -2.34 -524.444807 4 1 iter: 6 20:45:09 -3.08 -2.64 -524.385860 3 1 iter: 7 20:46:03 -3.32 -2.90 -524.379006 3 1 iter: 8 20:46:56 -3.40 -2.80 -524.627742 3 1 iter: 9 20:47:49 -3.58 -2.36 -524.374210 3 1 iter: 10 20:48:42 -3.89 -2.70 -524.397455 3 1 iter: 11 20:49:36 -3.99 -2.62 -524.331847 3 1 iter: 12 20:50:29 -4.10 -2.93 -524.316034 3 1 iter: 13 20:51:22 -4.51 -3.32 -524.319192 3 1 iter: 14 20:52:15 -4.44 -3.16 -524.314718 2 1 iter: 15 20:53:09 -4.84 -3.65 -524.314860 3 1 iter: 16 20:54:02 -5.02 -3.64 -524.315361 2 1 iter: 17 20:54:55 -5.14 -3.53 -524.314407 2 1 iter: 18 20:55:48 -5.51 -3.67 -524.314711 3 1 iter: 19 20:56:41 -5.81 -3.92 -524.314316 2 1 iter: 20 20:57:34 -5.99 -4.17 -524.314350 2 1 iter: 21 20:58:28 -6.11 -4.17 -524.314249 2 1 iter: 22 20:59:21 -6.32 -4.04 -524.314179 2 1 iter: 23 21:00:14 -6.51 -4.38 -524.314218 2 1 iter: 24 21:01:07 -6.54 -4.43 -524.314287 2 1 iter: 25 21:02:00 -6.72 -4.51 -524.314128 2 1 iter: 26 21:02:53 -6.83 -4.50 -524.314255 2 1 iter: 27 21:03:47 -7.22 -4.79 -524.314264 2 1 iter: 28 21:04:40 -7.36 -4.85 -524.314272 2 1 iter: 29 21:05:33 -7.58 -4.71 -524.314289 2 1 Converged after 29 iterations. Dipole moment: (-61.087704, -44.621137, 0.284141) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +406.042045 Potential: -565.563001 External: +0.000000 XC: -387.553740 Entropy (-ST): -1.629451 Local: +23.575133 -------------------------- Free energy: -525.129014 Extrapolated: -524.314289 Dipole-layer corrected work functions: 5.679753, 4.817694 eV Fermi level: -5.24872 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.33367 0.46698 0 329 -5.29402 0.40756 0 330 -5.22493 0.29387 0 331 -5.18864 0.23610 1 328 -5.33818 0.47323 1 329 -5.30420 0.42350 1 330 -5.24969 0.33494 1 331 -5.21555 0.27854 No gap Forces in eV/Ang: 0 O 0.00047 -0.00017 -0.33996 1 O -0.00030 -0.00121 0.49160 2 O -0.45157 -0.00465 -0.66402 3 O 0.45114 -0.00471 -0.66438 4 O -0.00602 0.00183 0.32399 5 O 0.00797 0.00803 0.31462 6 O -0.00938 -0.00552 -0.05791 7 O 0.01080 -0.00454 -0.05176 8 O 0.00342 0.00529 -0.03306 9 O -0.01701 -0.00316 0.33916 10 O 0.06638 0.02363 0.03378 11 O -0.07018 0.02511 0.04320 12 O 0.00767 -0.00187 -0.17153 13 O 0.12409 0.29486 0.73564 14 O 0.00024 0.00949 -0.32398 15 O -0.00068 0.01581 0.49263 16 O -0.45648 -0.00029 -0.66093 17 O 0.45634 -0.00033 -0.66131 18 O 0.00068 -0.06007 0.13931 19 O 0.01028 -0.01709 0.43764 20 O -0.03627 -0.00006 -0.01314 21 O 0.03754 0.00006 -0.00888 22 O 0.00361 -0.05969 0.06670 23 O 0.01321 0.09563 1.52903 24 O 0.10386 0.00451 0.04648 25 O -0.13423 0.00653 0.01770 26 O 0.00788 0.05035 -0.16535 27 O 0.21021 -0.00188 0.56476 28 O -0.19329 0.00397 0.53552 29 O 0.00016 -0.00728 -0.32360 30 O -0.00069 -0.01581 0.49197 31 O -0.45173 0.00498 -0.66379 32 O 0.45135 0.00505 -0.66412 33 O -0.00211 0.06284 0.14541 34 O 0.01144 0.02168 0.43334 35 O -0.01050 0.00890 -0.05606 36 O 0.01177 0.00775 -0.05008 37 O -0.00392 0.06120 0.06554 38 O -0.00236 -0.12326 1.53808 39 O 0.07060 -0.01653 0.03841 40 O -0.07786 -0.01699 0.05098 41 O 0.00774 -0.05693 -0.16134 42 O 0.12361 -0.28766 0.73280 43 O -0.15830 -0.28507 0.73566 44 O -0.00001 -0.00002 1.42568 45 O -0.00008 -0.00110 1.42596 46 O -0.00009 0.00013 1.42611 47 Ru 0.00028 -0.00008 1.64271 48 Ru 0.00097 0.01376 -2.40253 49 Ru 0.00105 0.00661 0.23178 50 Ru -0.00381 0.06864 -0.32397 51 Ru -0.00114 0.00237 0.02821 52 Ru -0.00332 0.31652 -0.32703 53 Ti 0.00625 -0.00151 -2.65829 54 Ru -0.00867 0.00221 0.47415 55 Ru 0.00010 -0.00098 1.64195 56 Ru 0.00082 0.00143 -2.38058 57 Ru 0.00248 -0.07416 0.26420 58 Ru -0.00356 -0.00131 -0.25234 59 Ru -0.00497 0.00718 0.00976 60 Ru -0.00748 0.00232 0.09758 61 Ru 0.00240 -0.00145 0.45346 62 Ru 0.00010 0.00107 1.64175 63 Ru 0.00094 -0.01484 -2.40217 64 Ru 0.00241 0.07574 0.25514 65 Ru -0.00396 -0.07078 -0.32385 66 Ru -0.00663 0.00131 0.01663 67 Ru -0.00547 -0.33677 -0.31713 68 Ru -0.00844 0.00124 0.47517 69 O -0.15648 0.30064 0.72212 70 Ti 0.01571 0.16300 -3.27378 71 Ti 0.01033 -0.17978 -3.26818 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199370 0.001816 20.162217 ( 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 -0.002870 0.001181 23.367792 ( 0.0000, 0.0000, 0.0000) 9 O 3.204214 0.001414 22.818543 ( 0.0000, 0.0000, 0.0000) 10 O 1.250547 1.551041 21.423363 ( 0.0000, 0.0000, 0.0000) 11 O 5.149546 1.553130 21.421164 ( 0.0000, 0.0000, 0.0000) 12 O 0.003048 0.001764 26.016785 ( 0.0000, 0.0000, 0.0000) 13 O 4.392638 1.546112 24.810680 ( 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 3.200274 3.099359 20.171591 ( 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 0.000262 3.124541 23.421337 ( 0.0000, 0.0000, 0.0000) 23 O 3.200892 3.107232 22.685295 ( 0.0000, 0.0000, 0.0000) 24 O 1.240575 4.664364 21.417549 ( 0.0000, 0.0000, 0.0000) 25 O 5.164264 4.664925 21.420434 ( 0.0000, 0.0000, 0.0000) 26 O 0.002427 3.073446 25.810425 ( 0.0000, 0.0000, 0.0000) 27 O 4.380739 4.667090 24.856683 ( 0.0000, 0.0000, 0.0000) 28 O 2.015355 4.667029 24.850339 ( 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 3.200318 6.229061 20.170930 ( 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 0.002191 6.207654 23.421686 ( 0.0000, 0.0000, 0.0000) 38 O 3.201262 6.224193 22.677380 ( 0.0000, 0.0000, 0.0000) 39 O 1.250401 7.778543 21.422168 ( 0.0000, 0.0000, 0.0000) 40 O 5.150707 7.776074 21.419587 ( 0.0000, 0.0000, 0.0000) 41 O 0.002465 6.256190 25.811827 ( 0.0000, 0.0000, 0.0000) 42 O 4.392645 7.783743 24.812764 ( 0.0000, 0.0000, 0.0000) 43 O 2.004415 7.782339 24.801143 ( 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 0.001589 0.001443 21.409829 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200642 1.548437 21.446943 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198988 0.002638 24.678968 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000940 1.480895 24.726081 ( 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 0.003551 3.103926 21.443795 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202511 4.665439 21.424666 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000391 4.665324 24.715995 ( 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 0.004199 6.224582 21.443669 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201164 7.781450 21.445880 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001079 7.849015 24.726481 ( 0.0000, 0.0000, 0.0000) 69 O 2.003984 1.547218 24.798993 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197331 6.232977 24.841784 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197711 3.099147 24.825746 ( 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 iter: 1 21:07:37 -1.77 +inf -527.054647 4 1 iter: 2 21:08:30 -1.04 -1.99 -669.854804 34 1 iter: 3 21:09:24 -1.51 -1.04 -527.068590 35 1 iter: 4 21:10:17 -1.99 -2.00 -524.955040 4 1 iter: 5 21:11:10 -2.52 -2.42 -524.863622 4 1 iter: 6 21:12:04 -3.16 -2.72 -524.822089 3 1 iter: 7 21:12:57 -3.49 -2.88 -524.805176 3 1 iter: 8 21:13:50 -3.40 -2.89 -525.051488 3 1 iter: 9 21:14:43 -3.79 -2.36 -524.843732 3 1 iter: 10 21:15:36 -3.98 -2.62 -524.827428 3 1 iter: 11 21:16:30 -3.96 -2.64 -524.765051 3 1 iter: 12 21:17:23 -4.15 -2.99 -524.754888 3 1 iter: 13 21:18:16 -4.58 -3.36 -524.759534 3 1 iter: 14 21:19:09 -4.49 -3.13 -524.754123 2 1 iter: 15 21:20:03 -4.67 -3.62 -524.753429 2 1 iter: 16 21:20:56 -5.10 -3.70 -524.754335 2 1 iter: 17 21:21:49 -5.20 -3.61 -524.754059 3 1 iter: 18 21:22:43 -5.48 -3.56 -524.753621 3 1 iter: 19 21:23:36 -5.56 -3.95 -524.754601 3 1 iter: 20 21:24:29 -5.79 -3.50 -524.753504 3 1 iter: 21 21:25:23 -6.20 -4.13 -524.753315 2 1 iter: 22 21:26:16 -6.40 -4.25 -524.753494 2 1 iter: 23 21:27:09 -6.41 -4.13 -524.753331 2 1 iter: 24 21:28:03 -6.64 -4.25 -524.753375 2 1 iter: 25 21:28:56 -6.88 -4.43 -524.753257 2 1 iter: 26 21:29:49 -6.92 -4.31 -524.753416 2 1 iter: 27 21:30:42 -6.89 -4.61 -524.753358 2 1 iter: 28 21:31:36 -7.15 -4.49 -524.753393 2 1 iter: 29 21:32:29 -7.48 -4.74 -524.753386 2 1 Converged after 29 iterations. Dipole moment: (-61.091839, -44.628967, 0.242128) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +407.603065 Potential: -567.168892 External: +0.000000 XC: -387.984835 Entropy (-ST): -1.629149 Local: +23.611851 -------------------------- Free energy: -525.567961 Extrapolated: -524.753386 Dipole-layer corrected work functions: 5.679094, 4.944500 eV Fermi level: -5.31180 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.39931 0.47054 0 329 -5.35497 0.40418 0 330 -5.29243 0.30116 0 331 -5.25204 0.23660 1 328 -5.40318 0.47585 1 329 -5.35578 0.40548 1 330 -5.31258 0.33464 1 331 -5.27970 0.28028 No gap Forces in eV/Ang: 0 O 0.00047 -0.00014 -0.34048 1 O -0.00026 -0.00111 0.48595 2 O -0.45129 -0.00401 -0.66394 3 O 0.45087 -0.00406 -0.66429 4 O -0.00074 -0.00010 0.27958 5 O 0.00774 0.00803 0.31487 6 O -0.01170 -0.00748 -0.05261 7 O 0.01310 -0.00647 -0.04658 8 O 0.00243 0.00494 -0.00343 9 O -0.01637 -0.00498 0.06691 10 O 0.05889 0.02661 0.03194 11 O -0.06302 0.02771 0.04102 12 O 0.00678 -0.00187 -0.23235 13 O 0.16884 0.24197 0.63193 14 O 0.00025 0.00950 -0.32436 15 O -0.00069 0.01204 0.49855 16 O -0.45552 -0.00028 -0.66141 17 O 0.45538 -0.00032 -0.66178 18 O 0.00108 -0.02453 0.13620 19 O 0.01016 -0.01680 0.43913 20 O -0.03419 -0.00007 -0.00866 21 O 0.03542 0.00002 -0.00443 22 O 0.00298 -0.04870 0.05923 23 O -0.00488 0.09237 1.46419 24 O 0.09934 0.00412 0.05197 25 O -0.13327 0.00586 0.02398 26 O 0.00748 0.06108 -0.19491 27 O 0.32371 -0.01117 0.49546 28 O -0.32131 -0.00287 0.49969 29 O 0.00015 -0.00727 -0.32399 30 O -0.00070 -0.01205 0.49854 31 O -0.45144 0.00432 -0.66373 32 O 0.45107 0.00441 -0.66405 33 O -0.00138 0.02713 0.14088 34 O 0.01134 0.02195 0.43543 35 O -0.01266 0.01082 -0.05070 36 O 0.01389 0.00968 -0.04490 37 O -0.00439 0.04813 0.05659 38 O 0.00607 -0.11323 1.48662 39 O 0.06318 -0.01894 0.03625 40 O -0.06993 -0.01876 0.04820 41 O 0.00683 -0.06739 -0.19168 42 O 0.16696 -0.24509 0.61890 43 O -0.19403 -0.20163 0.65497 44 O -0.00003 -0.00001 1.42880 45 O -0.00008 -0.00154 1.42680 46 O -0.00009 0.00055 1.42693 47 Ru 0.00030 -0.00009 1.64258 48 Ru 0.00099 0.01429 -2.39572 49 Ru 0.00083 0.00663 0.25401 50 Ru -0.00374 0.06743 -0.32132 51 Ru -0.00101 0.00256 0.04635 52 Ru -0.00331 0.26362 -0.35884 53 Ti 0.00290 -0.01383 -2.15559 54 Ru -0.00998 -0.00677 0.56271 55 Ru 0.00012 -0.00064 1.64191 56 Ru 0.00080 0.00143 -2.37980 57 Ru 0.00257 -0.07177 0.26218 58 Ru -0.00358 -0.00109 -0.25181 59 Ru -0.00538 0.01974 0.02731 60 Ru -0.00795 0.00211 0.10166 61 Ru 0.00295 -0.00099 0.55071 62 Ru 0.00012 0.00074 1.64175 63 Ru 0.00094 -0.01540 -2.39546 64 Ru 0.00249 0.07326 0.25355 65 Ru -0.00388 -0.06993 -0.32117 66 Ru -0.00677 -0.01118 0.03173 67 Ru -0.00583 -0.28533 -0.34442 68 Ru -0.00838 0.01040 0.56488 69 O -0.19259 0.20933 0.64962 70 Ti 0.01515 0.13479 -3.12253 71 Ti 0.01084 -0.15850 -3.14858 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199372 0.001806 20.165616 ( 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 -0.002842 0.001253 23.368396 ( 0.0000, 0.0000, 0.0000) 9 O 3.204079 0.001350 22.818668 ( 0.0000, 0.0000, 0.0000) 10 O 1.251275 1.551319 21.423708 ( 0.0000, 0.0000, 0.0000) 11 O 5.148772 1.553435 21.421618 ( 0.0000, 0.0000, 0.0000) 12 O 0.003127 0.001744 26.017066 ( 0.0000, 0.0000, 0.0000) 13 O 4.390788 1.549206 24.820055 ( 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 3.200286 3.098892 20.172922 ( 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 0.000297 3.124111 23.422391 ( 0.0000, 0.0000, 0.0000) 23 O 3.200791 3.107966 22.702900 ( 0.0000, 0.0000, 0.0000) 24 O 1.241772 4.664420 21.418169 ( 0.0000, 0.0000, 0.0000) 25 O 5.162661 4.664999 21.420757 ( 0.0000, 0.0000, 0.0000) 26 O 0.002500 3.073842 25.810545 ( 0.0000, 0.0000, 0.0000) 27 O 4.378524 4.666936 24.864567 ( 0.0000, 0.0000, 0.0000) 28 O 2.017552 4.666967 24.858330 ( 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 3.200295 6.229541 20.172317 ( 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 0.002128 6.208059 23.422705 ( 0.0000, 0.0000, 0.0000) 38 O 3.201284 6.223135 22.695354 ( 0.0000, 0.0000, 0.0000) 39 O 1.251190 7.778353 21.422570 ( 0.0000, 0.0000, 0.0000) 40 O 5.149856 7.775884 21.420110 ( 0.0000, 0.0000, 0.0000) 41 O 0.002542 6.255687 25.811950 ( 0.0000, 0.0000, 0.0000) 42 O 4.390824 7.780556 24.821969 ( 0.0000, 0.0000, 0.0000) 43 O 2.005970 7.779717 24.810790 ( 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 0.001575 0.001463 21.410581 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200610 1.552145 21.442754 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199007 0.002450 24.650916 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000879 1.481719 24.728943 ( 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 0.003471 3.104180 21.444173 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202411 4.665486 21.424728 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000449 4.665279 24.718593 ( 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 0.004100 6.224437 21.444137 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201106 7.777501 21.441869 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000981 7.848205 24.729377 ( 0.0000, 0.0000, 0.0000) 69 O 2.005555 1.549875 24.808552 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197494 6.233829 24.802075 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197828 3.098005 24.785762 ( 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 iter: 1 21:34:32 -1.80 +inf -526.605774 4 1 iter: 2 21:35:26 -1.29 -2.09 -611.035677 36 1 iter: 3 21:36:19 -1.68 -1.16 -526.074280 36 1 iter: 4 21:37:12 -2.26 -2.21 -525.251194 4 1 iter: 5 21:38:06 -2.82 -2.79 -525.269772 3 1 iter: 6 21:39:04 -3.37 -2.62 -525.223170 3 1 iter: 7 21:39:58 -3.87 -2.87 -525.193840 3 1 iter: 8 21:40:51 -3.44 -3.00 -525.324687 3 1 iter: 9 21:41:44 -4.07 -2.47 -525.268976 3 1 iter: 10 21:42:37 -3.89 -2.54 -525.166366 3 1 iter: 11 21:43:30 -3.91 -3.12 -525.160962 3 1 iter: 12 21:44:23 -4.04 -3.02 -525.151999 3 1 iter: 13 21:45:17 -4.19 -3.17 -525.153732 3 1 iter: 14 21:46:10 -4.38 -3.15 -525.147097 3 1 iter: 15 21:47:03 -4.53 -3.52 -525.147106 3 1 iter: 16 21:47:57 -4.71 -3.52 -525.155025 2 1 iter: 17 21:48:50 -5.09 -3.11 -525.146828 3 1 iter: 18 21:49:43 -5.44 -3.76 -525.146672 3 1 iter: 19 21:50:36 -5.47 -3.70 -525.147429 3 1 iter: 20 21:51:29 -5.61 -3.79 -525.147211 2 1 iter: 21 21:52:23 -5.93 -3.71 -525.147003 2 1 iter: 22 21:53:16 -5.92 -4.06 -525.146995 2 1 iter: 23 21:54:09 -6.39 -3.89 -525.146950 2 1 iter: 24 21:55:03 -6.29 -4.04 -525.146807 2 1 iter: 25 21:55:56 -6.45 -4.37 -525.146768 2 1 iter: 26 21:56:49 -6.80 -4.38 -525.147080 2 1 iter: 27 21:57:42 -6.66 -3.97 -525.146750 2 1 iter: 28 21:58:35 -7.15 -4.55 -525.146745 2 1 iter: 29 21:59:29 -7.34 -4.53 -525.146700 2 1 iter: 30 22:00:22 -7.79 -4.55 -525.146742 2 1 Converged after 30 iterations. Dipole moment: (-61.093973, -44.624304, 0.201392) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +409.028287 Potential: -568.615873 External: +0.000000 XC: -388.389522 Entropy (-ST): -1.630079 Local: +23.645405 -------------------------- Free energy: -525.961782 Extrapolated: -525.146742 Dipole-layer corrected work functions: 5.679091, 5.068084 eV Fermi level: -5.37359 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.46270 0.47275 0 329 -5.41468 0.40087 0 330 -5.35718 0.30605 0 331 -5.31406 0.23695 1 328 -5.46604 0.47731 1 329 -5.40681 0.38821 1 330 -5.37356 0.33329 1 331 -5.34243 0.28182 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=330, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00047 -0.00007 -0.34155 1 O -0.00026 -0.00096 0.48307 2 O -0.45049 -0.00354 -0.66404 3 O 0.45008 -0.00361 -0.66440 4 O 0.00332 0.00010 0.24802 5 O 0.00751 0.00806 0.31585 6 O -0.01374 -0.00848 -0.04715 7 O 0.01513 -0.00747 -0.04119 8 O 0.00095 0.00499 0.02985 9 O -0.01508 -0.00552 -0.18559 10 O 0.05072 0.03127 0.03283 11 O -0.05471 0.03211 0.04119 12 O 0.00483 -0.00186 -0.27335 13 O 0.21515 0.16138 0.54091 14 O 0.00024 0.00894 -0.32505 15 O -0.00073 0.00822 0.50479 16 O -0.45403 -0.00028 -0.66191 17 O 0.45389 -0.00030 -0.66228 18 O 0.00127 0.00850 0.13762 19 O 0.01003 -0.01610 0.44151 20 O -0.03256 -0.00007 -0.00463 21 O 0.03373 -0.00001 -0.00042 22 O 0.00292 -0.03754 0.05696 23 O 0.00109 0.08470 1.46298 24 O 0.09512 0.00411 0.06023 25 O -0.13296 0.00534 0.03477 26 O 0.00713 0.06794 -0.21494 27 O 0.39075 -0.01648 0.42204 28 O -0.39608 -0.01296 0.45147 29 O 0.00016 -0.00668 -0.32470 30 O -0.00072 -0.00831 0.50557 31 O -0.45063 0.00385 -0.66385 32 O 0.45026 0.00394 -0.66417 33 O -0.00051 -0.00567 0.14161 34 O 0.01122 0.02184 0.43828 35 O -0.01452 0.01175 -0.04523 36 O 0.01575 0.01067 -0.03950 37 O -0.00418 0.03569 0.05277 38 O -0.01127 -0.09418 1.43307 39 O 0.05461 -0.02291 0.03675 40 O -0.06134 -0.02238 0.04825 41 O 0.00595 -0.07403 -0.21153 42 O 0.21294 -0.16906 0.54406 43 O -0.22684 -0.14000 0.56859 44 O -0.00005 0.00004 1.42915 45 O -0.00008 -0.00258 1.42495 46 O -0.00009 0.00153 1.42494 47 Ru 0.00029 -0.00008 1.64219 48 Ru 0.00100 0.01408 -2.39330 49 Ru 0.00079 0.00660 0.26587 50 Ru -0.00369 0.06586 -0.31910 51 Ru -0.00098 0.00256 0.06734 52 Ru -0.00332 0.19330 -0.38350 53 Ti 0.00267 -0.00432 -1.57461 54 Ru -0.01047 -0.00737 0.62177 55 Ru 0.00012 -0.00096 1.64150 56 Ru 0.00079 0.00145 -2.38181 57 Ru 0.00271 -0.06849 0.25563 58 Ru -0.00358 -0.00093 -0.25118 59 Ru -0.00573 0.03196 0.04655 60 Ru -0.00880 0.00376 0.07908 61 Ru 0.00199 -0.00105 0.61993 62 Ru 0.00013 0.00105 1.64136 63 Ru 0.00096 -0.01524 -2.39314 64 Ru 0.00257 0.06998 0.24738 65 Ru -0.00382 -0.06868 -0.31896 66 Ru -0.00713 -0.02334 0.04874 67 Ru -0.00533 -0.21603 -0.36367 68 Ru -0.00793 0.01127 0.62413 69 O -0.22366 0.13644 0.57738 70 Ti 0.01446 0.10322 -3.04196 71 Ti 0.01066 -0.14400 -3.02696 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru TiO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199423 0.001807 20.168758 ( 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 -0.002833 0.001329 23.369363 ( 0.0000, 0.0000, 0.0000) 9 O 3.203935 0.001282 22.816070 ( 0.0000, 0.0000, 0.0000) 10 O 1.251939 1.551653 21.424082 ( 0.0000, 0.0000, 0.0000) 11 O 5.148065 1.553795 21.422092 ( 0.0000, 0.0000, 0.0000) 12 O 0.003190 0.001724 26.017117 ( 0.0000, 0.0000, 0.0000) 13 O 4.389167 1.551558 24.828880 ( 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 3.200300 3.098745 20.174275 ( 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 0.000332 3.123783 23.423491 ( 0.0000, 0.0000, 0.0000) 23 O 3.200775 3.108617 22.721002 ( 0.0000, 0.0000, 0.0000) 24 O 1.242956 4.664478 21.418892 ( 0.0000, 0.0000, 0.0000) 25 O 5.161021 4.665069 21.421215 ( 0.0000, 0.0000, 0.0000) 26 O 0.002575 3.074303 25.810579 ( 0.0000, 0.0000, 0.0000) 27 O 4.376529 4.666715 24.871982 ( 0.0000, 0.0000, 0.0000) 28 O 2.019427 4.666766 24.866205 ( 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 3.200282 6.229704 20.173722 ( 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 0.002069 6.208357 23.423757 ( 0.0000, 0.0000, 0.0000) 38 O 3.201077 6.222286 22.713120 ( 0.0000, 0.0000, 0.0000) 39 O 1.251911 7.778117 21.422997 ( 0.0000, 0.0000, 0.0000) 40 O 5.149069 7.775646 21.420657 ( 0.0000, 0.0000, 0.0000) 41 O 0.002614 6.255123 25.811993 ( 0.0000, 0.0000, 0.0000) 42 O 4.389236 7.778056 24.830844 ( 0.0000, 0.0000, 0.0000) 43 O 2.007459 7.777577 24.819965 ( 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 0.001560 0.001481 21.411555 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200578 1.555167 21.438257 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199027 0.002394 24.628382 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000812 1.482602 24.732230 ( 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 0.003385 3.104559 21.444737 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202297 4.665556 21.424393 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000496 4.665232 24.721711 ( 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 0.003993 6.224172 21.444771 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201054 7.774222 21.437616 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000884 7.847337 24.732702 ( 0.0000, 0.0000, 0.0000) 69 O 2.007088 1.551902 24.817821 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197650 6.234531 24.762081 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197942 3.096806 24.746008 ( 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 iter: 1 22:02:26 -1.82 +inf -527.429771 3 1 iter: 2 22:03:19 -1.13 -2.03 -644.958997 34 1 iter: 3 22:04:12 -1.56 -1.08 -527.015422 35 1 iter: 4 22:05:06 -2.11 -2.09 -525.591743 4 1 iter: 5 22:05:59 -2.62 -2.64 -525.582581 3 1 iter: 6 22:06:53 -3.22 -2.82 -525.558219 3 1 iter: 7 22:07:46 -3.67 -2.85 -525.535421 3 1 iter: 8 22:08:39 -3.46 -3.05 -525.656369 3 1 iter: 9 22:09:33 -4.12 -2.49 -525.608124 3 1 iter: 10 22:10:26 -4.19 -2.57 -525.548264 3 1 iter: 11 22:11:19 -4.60 -2.73 -525.537919 2 1 iter: 12 22:12:12 -4.71 -2.78 -525.544167 3 1 iter: 13 22:13:06 -4.16 -2.74 -525.501943 3 1 iter: 14 22:13:59 -3.98 -3.25 -525.508890 3 1 iter: 15 22:14:52 -4.15 -3.00 -525.505238 3 1 iter: 16 22:15:46 -4.34 -3.04 -525.497210 3 1 iter: 17 22:16:39 -4.53 -3.50 -525.498742 3 1 iter: 18 22:17:33 -4.81 -3.24 -525.496610 3 1 iter: 19 22:18:26 -5.09 -3.59 -525.496184 3 1 iter: 20 22:19:19 -5.43 -3.51 -525.495871 3 1 iter: 21 22:20:12 -5.60 -3.78 -525.495559 2 1 iter: 22 22:21:05 -5.98 -3.96 -525.495982 2 1 iter: 23 22:21:59 -6.04 -3.79 -525.495605 2 1 iter: 24 22:22:52 -6.54 -4.10 -525.495724 2 1 iter: 25 22:23:45 -6.75 -4.13 -525.495606 2 1 iter: 26 22:24:39 -6.69 -4.10 -525.495698 2 1 iter: 27 22:25:32 -6.52 -4.22 -525.495573 2 1 iter: 28 22:26:25 -6.70 -4.10 -525.495671 2 1 iter: 29 22:27:18 -6.71 -4.08 -525.495477 2 1 iter: 30 22:28:11 -6.84 -4.58 -525.495616 2 1 iter: 31 22:29:04 -7.04 -4.44 -525.495449 2 1 iter: 32 22:29:58 -7.41 -4.67 -525.495505 2 1 Converged after 32 iterations. Dipole moment: (-61.092241, -44.627527, 0.162005) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +410.519741 Potential: -570.078311 External: +0.000000 XC: -388.786991 Entropy (-ST): -1.632153 Local: +23.666133 -------------------------- Free energy: -526.311581 Extrapolated: -525.495505 Dipole-layer corrected work functions: 5.678880, 5.187369 eV Fermi level: -5.43312 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.52378 0.47486 0 329 -5.47201 0.39734 0 330 -5.41808 0.30831 0 331 -5.37407 0.23767 1 328 -5.52662 0.47872 1 329 -5.45666 0.37238 1 330 -5.43155 0.33071 1 331 -5.40294 0.28340 Gap: 0.025 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=330, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00048 -0.00001 -0.34320 1 O -0.00029 -0.00083 0.48207 2 O -0.45057 -0.00306 -0.66455 3 O 0.45017 -0.00312 -0.66491 4 O 0.00693 0.00129 0.20690 5 O 0.00734 0.00812 0.32020 6 O -0.01523 -0.00875 -0.04236 7 O 0.01663 -0.00780 -0.03640 8 O -0.00049 0.00494 0.06846 9 O -0.01316 -0.00466 -0.43363 10 O 0.04084 0.03454 0.02981 11 O -0.04399 0.03484 0.03652 12 O 0.00331 -0.00196 -0.29833 13 O 0.25031 0.05374 0.42003 14 O 0.00024 0.00805 -0.32650 15 O -0.00076 0.00516 0.50956 16 O -0.45339 -0.00027 -0.66282 17 O 0.45325 -0.00029 -0.66319 18 O 0.00119 0.05077 0.11660 19 O 0.00985 -0.01508 0.44544 20 O -0.03073 -0.00009 -0.00239 21 O 0.03186 -0.00005 0.00184 22 O 0.00301 -0.02244 0.05494 23 O -0.00080 0.07687 1.26031 24 O 0.08717 0.00422 0.06365 25 O -0.12638 0.00501 0.04214 26 O 0.00634 0.07177 -0.21976 27 O 0.44855 -0.01230 0.29182 28 O -0.44704 -0.01369 0.33889 29 O 0.00017 -0.00576 -0.32616 30 O -0.00074 -0.00532 0.51116 31 O -0.45068 0.00335 -0.66436 32 O 0.45031 0.00344 -0.66470 33 O -0.00018 -0.04808 0.11942 34 O 0.01106 0.02134 0.44278 35 O -0.01582 0.01199 -0.04040 36 O 0.01705 0.01099 -0.03470 37 O -0.00372 0.01996 0.04945 38 O 0.00247 -0.09272 1.31338 39 O 0.04349 -0.02503 0.03302 40 O -0.05049 -0.02453 0.04379 41 O 0.00492 -0.07741 -0.21654 42 O 0.24951 -0.05752 0.41965 43 O -0.26818 -0.05405 0.44963 44 O -0.00007 0.00008 1.43107 45 O -0.00008 -0.00336 1.42506 46 O -0.00009 0.00225 1.42487 47 Ru 0.00027 -0.00007 1.64114 48 Ru 0.00102 0.01306 -2.39084 49 Ru 0.00085 0.00674 0.27241 50 Ru -0.00365 0.06436 -0.31705 51 Ru -0.00094 0.00282 0.08115 52 Ru -0.00313 0.11926 -0.40264 53 Ti 0.00409 0.00492 -1.10813 54 Ru -0.01016 -0.00578 0.66157 55 Ru 0.00012 -0.00132 1.64044 56 Ru 0.00078 0.00152 -2.38276 57 Ru 0.00286 -0.06370 0.24766 58 Ru -0.00356 -0.00080 -0.25065 59 Ru -0.00627 0.04259 0.06117 60 Ru -0.01017 0.00321 0.03180 61 Ru 0.00089 -0.00108 0.66651 62 Ru 0.00013 0.00140 1.64032 63 Ru 0.00098 -0.01432 -2.39079 64 Ru 0.00268 0.06511 0.23949 65 Ru -0.00378 -0.06747 -0.31696 66 Ru -0.00747 -0.03381 0.06115 67 Ru -0.00532 -0.13945 -0.38096 68 Ru -0.00697 0.00939 0.66485 69 O -0.26377 0.04716 0.45099 70 Ti 0.01253 0.06809 -2.80993 71 Ti 0.00977 -0.05242 -2.76259 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru TiO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199522 0.001833 20.171634 ( 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 -0.002843 0.001412 23.370830 ( 0.0000, 0.0000, 0.0000) 9 O 3.203783 0.001226 22.810431 ( 0.0000, 0.0000, 0.0000) 10 O 1.252539 1.552047 21.424449 ( 0.0000, 0.0000, 0.0000) 11 O 5.147431 1.554211 21.422543 ( 0.0000, 0.0000, 0.0000) 12 O 0.003244 0.001702 26.016970 ( 0.0000, 0.0000, 0.0000) 13 O 4.387761 1.552805 24.837000 ( 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 3.200313 3.099091 20.175409 ( 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 0.000372 3.123602 23.424680 ( 0.0000, 0.0000, 0.0000) 23 O 3.200730 3.109229 22.737620 ( 0.0000, 0.0000, 0.0000) 24 O 1.244130 4.664544 21.419696 ( 0.0000, 0.0000, 0.0000) 25 O 5.159349 4.665143 21.421790 ( 0.0000, 0.0000, 0.0000) 26 O 0.002649 3.074836 25.810607 ( 0.0000, 0.0000, 0.0000) 27 O 4.374904 4.666548 24.878330 ( 0.0000, 0.0000, 0.0000) 28 O 2.021033 4.666548 24.873293 ( 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 3.200271 6.229375 20.174901 ( 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 0.002014 6.208507 23.424882 ( 0.0000, 0.0000, 0.0000) 38 O 3.201074 6.221355 22.730613 ( 0.0000, 0.0000, 0.0000) 39 O 1.252553 7.777842 21.423413 ( 0.0000, 0.0000, 0.0000) 40 O 5.148346 7.775366 21.421193 ( 0.0000, 0.0000, 0.0000) 41 O 0.002683 6.254492 25.812034 ( 0.0000, 0.0000, 0.0000) 42 O 4.387892 7.776718 24.838959 ( 0.0000, 0.0000, 0.0000) 43 O 2.008610 7.776246 24.828494 ( 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 0.001544 0.001505 21.412714 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200549 1.557517 21.433255 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199073 0.002467 24.609199 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000744 1.483577 24.736099 ( 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 0.003286 3.105072 21.445469 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202156 4.665621 21.423328 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000529 4.665182 24.725465 ( 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 0.003874 6.223783 21.445555 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200999 7.771636 21.432889 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000792 7.846373 24.736626 ( 0.0000, 0.0000, 0.0000) 69 O 2.008307 1.553078 24.826331 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197789 6.235042 24.722085 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198050 3.096618 24.706676 ( 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 iter: 1 22:32:02 -1.83 +inf -527.559082 3 1 iter: 2 22:32:56 -1.18 -2.04 -633.607200 36 1 iter: 3 22:33:49 -1.58 -1.11 -527.011098 35 1 iter: 4 22:34:43 -2.16 -2.14 -525.867366 4 1 iter: 5 22:35:36 -2.69 -2.78 -525.870348 3 1 iter: 6 22:36:29 -3.28 -2.87 -525.853468 3 1 iter: 7 22:37:23 -3.76 -2.86 -525.833631 2 1 iter: 8 22:38:16 -3.51 -3.04 -525.931835 3 1 iter: 9 22:39:10 -4.19 -2.52 -525.895948 3 1 iter: 10 22:40:03 -4.23 -2.58 -525.836141 3 1 iter: 11 22:40:57 -4.75 -2.79 -525.832514 2 1 iter: 12 22:41:50 -4.83 -2.81 -525.843326 3 1 iter: 13 22:42:43 -4.21 -2.73 -525.803796 2 1 iter: 14 22:43:36 -4.07 -3.17 -525.803922 3 1 iter: 15 22:44:30 -4.13 -3.07 -525.826430 3 1 iter: 16 22:45:23 -4.07 -2.82 -525.798611 3 1 iter: 17 22:46:17 -4.36 -3.37 -525.801870 3 1 iter: 18 22:47:10 -4.70 -3.13 -525.796659 3 1 iter: 19 22:48:03 -4.93 -3.52 -525.795653 3 1 iter: 20 22:48:57 -5.24 -3.51 -525.795482 3 1 iter: 21 22:49:50 -5.43 -3.73 -525.794941 2 1 iter: 22 22:50:43 -5.80 -3.97 -525.795486 2 1 iter: 23 22:51:37 -6.01 -3.74 -525.795082 2 1 iter: 24 22:52:30 -6.39 -4.09 -525.795133 2 1 iter: 25 22:53:23 -6.62 -4.15 -525.794921 2 1 iter: 26 22:54:17 -6.76 -4.14 -525.795129 2 1 iter: 27 22:55:10 -6.62 -4.28 -525.795033 2 1 iter: 28 22:56:04 -6.88 -4.10 -525.794969 2 1 iter: 29 22:56:57 -6.91 -4.19 -525.794880 2 1 iter: 30 22:57:50 -6.88 -4.44 -525.795009 2 1 iter: 31 22:58:43 -7.02 -4.32 -525.794815 2 1 iter: 32 22:59:36 -7.16 -4.51 -525.794900 2 1 iter: 33 23:00:30 -7.53 -4.43 -525.794863 2 1 Converged after 33 iterations. Dipole moment: (-61.088312, -44.640247, 0.124349) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +412.457597 Potential: -571.895004 External: +0.000000 XC: -389.218649 Entropy (-ST): -1.634588 Local: +23.678487 -------------------------- Free energy: -526.612157 Extrapolated: -525.794863 Dipole-layer corrected work functions: 5.678491, 5.301225 eV Fermi level: -5.48986 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.58185 0.47668 0 329 -5.52663 0.39393 0 330 -5.47524 0.30902 0 331 -5.43128 0.23840 1 328 -5.58428 0.47997 1 329 -5.50612 0.36037 1 330 -5.48467 0.32468 1 331 -5.46054 0.28481 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=330, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00048 0.00013 -0.34316 1 O -0.00036 -0.00062 0.48510 2 O -0.45022 -0.00237 -0.66405 3 O 0.44983 -0.00243 -0.66442 4 O 0.01061 0.00123 0.17194 5 O 0.00718 0.00814 0.32667 6 O -0.01657 -0.00827 -0.03626 7 O 0.01798 -0.00741 -0.03028 8 O -0.00106 0.00487 0.11062 9 O -0.01060 -0.00383 -0.61206 10 O 0.02989 0.04017 0.02916 11 O -0.03178 0.03988 0.03372 12 O 0.00199 -0.00209 -0.31446 13 O 0.27071 -0.02609 0.32973 14 O 0.00025 0.00692 -0.32659 15 O -0.00082 0.00320 0.51427 16 O -0.45239 -0.00022 -0.66258 17 O 0.45225 -0.00024 -0.66297 18 O 0.00050 0.08546 0.10137 19 O 0.00964 -0.01326 0.45127 20 O -0.02941 -0.00004 0.00004 21 O 0.03050 -0.00001 0.00434 22 O 0.00302 -0.00670 0.05332 23 O 0.00068 0.06920 1.00472 24 O 0.07967 0.00434 0.06959 25 O -0.11772 0.00469 0.05161 26 O 0.00514 0.07253 -0.21637 27 O 0.47511 -0.00810 0.20372 28 O -0.47452 -0.01131 0.22541 29 O 0.00017 -0.00466 -0.32626 30 O -0.00078 -0.00356 0.51667 31 O -0.45029 0.00262 -0.66390 32 O 0.44993 0.00270 -0.66424 33 O -0.00029 -0.08217 0.10340 34 O 0.01083 0.02016 0.44920 35 O -0.01699 0.01144 -0.03430 36 O 0.01824 0.01056 -0.02858 37 O -0.00312 0.00420 0.04730 38 O 0.00020 -0.07478 1.08115 39 O 0.03206 -0.02940 0.03203 40 O -0.03861 -0.02879 0.04138 41 O 0.00349 -0.07788 -0.21328 42 O 0.27819 0.02538 0.33895 43 O -0.28446 0.03787 0.34702 44 O -0.00010 0.00010 1.43145 45 O -0.00010 -0.00343 1.42424 46 O -0.00011 0.00226 1.42379 47 Ru 0.00026 -0.00004 1.64106 48 Ru 0.00107 0.01187 -2.38671 49 Ru 0.00108 0.00661 0.27195 50 Ru -0.00364 0.06352 -0.31368 51 Ru -0.00103 0.00252 0.09820 52 Ru -0.00309 0.04541 -0.41392 53 Ti 0.00078 0.00903 -0.68353 54 Ru -0.00993 -0.00391 0.67924 55 Ru 0.00012 -0.00125 1.64035 56 Ru 0.00080 0.00153 -2.38177 57 Ru 0.00304 -0.05653 0.23612 58 Ru -0.00350 -0.00076 -0.24838 59 Ru -0.00662 0.05158 0.07885 60 Ru -0.01112 0.00196 -0.03850 61 Ru 0.00055 -0.00015 0.68816 62 Ru 0.00013 0.00132 1.64024 63 Ru 0.00102 -0.01311 -2.38679 64 Ru 0.00282 0.05822 0.22828 65 Ru -0.00375 -0.06685 -0.31363 66 Ru -0.00799 -0.04195 0.07682 67 Ru -0.00516 -0.06346 -0.38908 68 Ru -0.00630 0.00701 0.68312 69 O -0.27825 -0.03339 0.34617 70 Ti 0.01079 -0.08702 -2.51213 71 Ti 0.00747 0.07461 -2.42170 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru TiO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199679 0.001866 20.174381 ( 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 -0.002860 0.001502 23.372920 ( 0.0000, 0.0000, 0.0000) 9 O 3.203632 0.001179 22.802301 ( 0.0000, 0.0000, 0.0000) 10 O 1.253064 1.552559 21.424855 ( 0.0000, 0.0000, 0.0000) 11 O 5.146888 1.554739 21.423011 ( 0.0000, 0.0000, 0.0000) 12 O 0.003292 0.001675 26.016501 ( 0.0000, 0.0000, 0.0000) 13 O 4.386621 1.553254 24.844859 ( 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 3.200317 3.099895 20.176458 ( 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 0.000418 3.123584 23.425971 ( 0.0000, 0.0000, 0.0000) 23 O 3.200706 3.109840 22.752330 ( 0.0000, 0.0000, 0.0000) 24 O 1.245332 4.664618 21.420654 ( 0.0000, 0.0000, 0.0000) 25 O 5.157625 4.665221 21.422543 ( 0.0000, 0.0000, 0.0000) 26 O 0.002717 3.075441 25.810575 ( 0.0000, 0.0000, 0.0000) 27 O 4.373636 4.666433 24.884173 ( 0.0000, 0.0000, 0.0000) 28 O 2.022271 4.666349 24.879544 ( 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 3.200256 6.228601 20.175992 ( 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 0.001965 6.208501 23.426103 ( 0.0000, 0.0000, 0.0000) 38 O 3.201048 6.220547 22.746600 ( 0.0000, 0.0000, 0.0000) 39 O 1.253117 7.777479 21.423868 ( 0.0000, 0.0000, 0.0000) 40 O 5.147695 7.774997 21.421764 ( 0.0000, 0.0000, 0.0000) 41 O 0.002742 6.253787 25.812021 ( 0.0000, 0.0000, 0.0000) 42 O 4.386946 7.776226 24.846955 ( 0.0000, 0.0000, 0.0000) 43 O 2.009519 7.775913 24.836625 ( 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 0.001525 0.001527 21.414163 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200518 1.559147 21.427646 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199076 0.002605 24.592931 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000669 1.484624 24.740691 ( 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 0.003172 3.105730 21.446467 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201989 4.665670 21.421186 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000559 4.665144 24.729968 ( 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 0.003736 6.223275 21.446585 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200940 7.769777 21.427621 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000698 7.845332 24.741288 ( 0.0000, 0.0000, 0.0000) 69 O 2.009320 1.553431 24.834404 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197920 6.233533 24.682114 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198133 3.098045 24.668014 ( 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 iter: 1 23:02:34 -1.83 +inf -527.447891 3 1 iter: 2 23:03:28 -1.31 -2.09 -609.998929 34 1 iter: 3 23:04:21 -1.64 -1.17 -526.724756 35 1 iter: 4 23:05:15 -2.28 -2.26 -526.137116 3 1 iter: 5 23:06:08 -2.85 -2.70 -526.112452 3 1 iter: 6 23:07:02 -3.35 -2.75 -526.093849 3 1 iter: 7 23:07:55 -3.87 -2.95 -526.073738 3 1 iter: 8 23:08:48 -3.51 -3.07 -526.125044 3 1 iter: 9 23:09:41 -4.00 -2.62 -526.076797 3 1 iter: 10 23:10:34 -3.91 -2.78 -526.080149 3 1 iter: 11 23:11:28 -4.00 -2.81 -526.052641 3 1 iter: 12 23:12:21 -4.11 -3.13 -526.045518 3 1 iter: 13 23:13:14 -4.32 -3.33 -526.046405 2 1 iter: 14 23:14:07 -4.60 -3.30 -526.042700 2 1 iter: 15 23:15:01 -4.81 -3.63 -526.043592 2 1 iter: 16 23:15:54 -5.19 -3.37 -526.043286 2 1 iter: 17 23:16:47 -5.44 -3.48 -526.042824 3 1 iter: 18 23:17:41 -5.55 -3.80 -526.041857 3 1 iter: 19 23:18:34 -5.65 -3.80 -526.042435 2 1 iter: 20 23:19:27 -5.89 -3.82 -526.042379 2 1 iter: 21 23:20:21 -6.29 -4.05 -526.042275 2 1 iter: 22 23:21:14 -6.28 -4.03 -526.042273 2 1 iter: 23 23:22:07 -6.16 -4.19 -526.042454 2 1 iter: 24 23:23:00 -6.36 -4.27 -526.042159 2 1 iter: 25 23:23:54 -6.94 -4.33 -526.042350 2 1 iter: 26 23:24:47 -7.03 -4.31 -526.042327 2 1 iter: 27 23:25:40 -7.11 -4.47 -526.042244 2 1 iter: 28 23:26:33 -7.16 -4.56 -526.042213 2 1 iter: 29 23:27:27 -7.44 -4.40 -526.042264 2 1 Converged after 29 iterations. Dipole moment: (-61.082383, -44.658777, 0.088824) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +414.749624 Potential: -573.972375 External: +0.000000 XC: -389.688443 Entropy (-ST): -1.636619 Local: +23.687240 -------------------------- Free energy: -526.860573 Extrapolated: -526.042264 Dipole-layer corrected work functions: 5.678336, 5.408852 eV Fermi level: -5.54359 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.63664 0.47811 0 329 -5.57867 0.39120 0 330 -5.52957 0.31000 0 331 -5.48501 0.23839 1 328 -5.63882 0.48105 1 329 -5.55591 0.35383 1 330 -5.53230 0.31452 1 331 -5.51452 0.28522 Gap: 0.024 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=330, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00047 0.00031 -0.34339 1 O -0.00048 -0.00041 0.49062 2 O -0.44948 -0.00180 -0.66385 3 O 0.44909 -0.00185 -0.66423 4 O 0.01236 -0.00030 0.14527 5 O 0.00703 0.00815 0.33645 6 O -0.01741 -0.00733 -0.02935 7 O 0.01885 -0.00661 -0.02330 8 O 0.00082 0.00389 0.15367 9 O -0.01355 -0.00203 -0.74746 10 O 0.01827 0.04615 0.02926 11 O -0.01877 0.04538 0.03120 12 O 0.00099 -0.00220 -0.32403 13 O 0.28640 -0.08114 0.30348 14 O 0.00025 0.00560 -0.32713 15 O -0.00089 0.00181 0.51739 16 O -0.45111 -0.00018 -0.66262 17 O 0.45097 -0.00020 -0.66300 18 O -0.00021 0.11436 0.08418 19 O 0.00938 -0.01080 0.45928 20 O -0.02816 0.00006 0.00211 21 O 0.02921 0.00007 0.00647 22 O 0.00293 0.00740 0.05135 23 O -0.01498 0.06561 0.79838 24 O 0.07164 0.00484 0.07604 25 O -0.10493 0.00456 0.06105 26 O 0.00435 0.07118 -0.20376 27 O 0.47054 -0.00024 0.16356 28 O -0.47512 -0.00734 0.16229 29 O 0.00018 -0.00338 -0.32680 30 O -0.00084 -0.00236 0.52033 31 O -0.44950 0.00200 -0.66374 32 O 0.44914 0.00207 -0.66409 33 O -0.00083 -0.11034 0.08639 34 O 0.01053 0.01848 0.45771 35 O -0.01770 0.01041 -0.02744 36 O 0.01899 0.00969 -0.02167 37 O -0.00238 -0.00975 0.04541 38 O -0.01411 -0.06222 0.90015 39 O 0.02029 -0.03407 0.03234 40 O -0.02587 -0.03349 0.03945 41 O 0.00286 -0.07610 -0.20113 42 O 0.28864 0.07839 0.31511 43 O -0.28032 0.09767 0.27693 44 O -0.00014 0.00010 1.43147 45 O -0.00013 -0.00334 1.42401 46 O -0.00013 0.00213 1.42333 47 Ru 0.00024 0.00000 1.63916 48 Ru 0.00113 0.01004 -2.38350 49 Ru 0.00150 0.00640 0.26406 50 Ru -0.00363 0.06281 -0.30896 51 Ru -0.00088 0.00225 0.11567 52 Ru -0.00335 -0.02740 -0.41441 53 Ti 0.00503 0.01308 -0.32342 54 Ru -0.00917 0.00105 0.67792 55 Ru 0.00013 -0.00119 1.63848 56 Ru 0.00084 0.00146 -2.38084 57 Ru 0.00322 -0.04762 0.22084 58 Ru -0.00340 -0.00077 -0.24504 59 Ru -0.00660 0.05705 0.09705 60 Ru -0.01182 -0.00033 -0.12442 61 Ru 0.00022 0.00093 0.68888 62 Ru 0.00013 0.00123 1.63837 63 Ru 0.00108 -0.01121 -2.38367 64 Ru 0.00297 0.04980 0.21343 65 Ru -0.00372 -0.06631 -0.30894 66 Ru -0.00802 -0.04664 0.09352 67 Ru -0.00556 0.01539 -0.39095 68 Ru -0.00487 0.00127 0.68253 69 O -0.27422 -0.09131 0.27039 70 Ti 0.00907 -0.14493 -2.09894 71 Ti 0.00588 0.12948 -1.92110 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru TiO O Ru O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199881 0.001881 20.177224 ( 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 -0.002847 0.001591 23.375888 ( 0.0000, 0.0000, 0.0000) 9 O 3.203393 0.001155 22.791256 ( 0.0000, 0.0000, 0.0000) 10 O 1.253504 1.553249 21.425339 ( 0.0000, 0.0000, 0.0000) 11 O 5.146447 1.555439 21.423527 ( 0.0000, 0.0000, 0.0000) 12 O 0.003337 0.001642 26.015503 ( 0.0000, 0.0000, 0.0000) 13 O 4.385934 1.553062 24.853620 ( 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 3.200309 3.101240 20.177450 ( 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 0.000470 3.123741 23.427414 ( 0.0000, 0.0000, 0.0000) 23 O 3.200426 3.110556 22.766350 ( 0.0000, 0.0000, 0.0000) 24 O 1.246615 4.664713 21.421862 ( 0.0000, 0.0000, 0.0000) 25 O 5.155816 4.665311 21.423552 ( 0.0000, 0.0000, 0.0000) 26 O 0.002787 3.076154 25.810469 ( 0.0000, 0.0000, 0.0000) 27 O 4.372669 4.666432 24.890300 ( 0.0000, 0.0000, 0.0000) 28 O 2.023126 4.666191 24.885749 ( 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 3.200228 6.227305 20.177040 ( 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 0.001921 6.208325 23.427469 ( 0.0000, 0.0000, 0.0000) 38 O 3.200794 6.219746 22.762476 ( 0.0000, 0.0000, 0.0000) 39 O 1.253600 7.776982 21.424413 ( 0.0000, 0.0000, 0.0000) 40 O 5.147122 7.774491 21.422413 ( 0.0000, 0.0000, 0.0000) 41 O 0.002805 6.252970 25.811936 ( 0.0000, 0.0000, 0.0000) 42 O 4.386389 7.776345 24.855909 ( 0.0000, 0.0000, 0.0000) 43 O 2.010251 7.776335 24.844989 ( 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 0.001505 0.001549 21.416065 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200476 1.559940 21.421147 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199154 0.002829 24.578952 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000587 1.485813 24.746375 ( 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 0.003043 3.106556 21.447875 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201785 4.665686 21.417488 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000587 4.665121 24.735578 ( 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 0.003578 6.222635 21.448005 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200863 7.768813 21.421486 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000610 7.844140 24.747062 ( 0.0000, 0.0000, 0.0000) 69 O 2.010171 1.553075 24.842609 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198048 6.231102 24.642188 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198207 3.100328 24.630972 ( 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 iter: 1 23:29:33 -1.82 +inf -527.442945 3 1 iter: 2 23:30:27 -1.39 -2.13 -595.628596 36 1 iter: 3 23:31:20 -1.68 -1.22 -526.768123 36 1 iter: 4 23:32:14 -2.32 -2.29 -526.411629 3 1 iter: 5 23:33:08 -3.02 -2.48 -526.277813 3 1 iter: 6 23:34:01 -3.44 -2.94 -526.270786 3 1 iter: 7 23:34:54 -3.90 -2.99 -526.253803 3 1 iter: 8 23:35:47 -3.54 -3.09 -526.274625 3 1 iter: 9 23:36:41 -3.85 -2.72 -526.236020 3 1 iter: 10 23:37:34 -3.93 -3.19 -526.267422 3 1 iter: 11 23:38:28 -4.09 -2.78 -526.232821 3 1 iter: 12 23:39:21 -4.30 -3.27 -526.229702 3 1 iter: 13 23:40:15 -4.47 -3.47 -526.232830 2 1 iter: 14 23:41:08 -4.69 -3.25 -526.231611 2 1 iter: 15 23:42:01 -4.94 -3.26 -526.228816 2 1 iter: 16 23:42:55 -5.13 -3.60 -526.228280 2 1 iter: 17 23:43:48 -5.41 -3.77 -526.228176 3 1 iter: 18 23:44:41 -5.46 -3.88 -526.227852 3 1 iter: 19 23:45:34 -6.06 -3.56 -526.228106 2 1 iter: 20 23:46:28 -6.23 -3.72 -526.227769 2 1 iter: 21 23:47:22 -6.39 -3.96 -526.227829 2 1 iter: 22 23:48:15 -6.45 -3.94 -526.227788 2 1 iter: 23 23:49:09 -6.51 -4.11 -526.228023 2 1 iter: 24 23:50:02 -6.76 -4.23 -526.227860 2 1 iter: 25 23:50:55 -6.31 -4.41 -526.228146 2 1 iter: 26 23:51:48 -6.60 -4.36 -526.228177 2 1 iter: 27 23:52:42 -6.91 -4.10 -526.228081 2 1 iter: 28 23:53:35 -7.19 -4.31 -526.227956 2 1 iter: 29 23:54:28 -7.54 -4.66 -526.227965 2 1 Converged after 29 iterations. Dipole moment: (-61.077923, -44.682373, 0.056169) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +417.199475 Potential: -576.110151 External: +0.000000 XC: -390.193648 Entropy (-ST): -1.638178 Local: +23.695448 -------------------------- Free energy: -527.047054 Extrapolated: -526.227965 Dipole-layer corrected work functions: 5.678315, 5.507903 eV Fermi level: -5.59311 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.68697 0.47921 0 329 -5.62695 0.38921 0 330 -5.58112 0.31338 0 331 -5.53345 0.23675 1 328 -5.68903 0.48197 1 329 -5.60362 0.35083 1 330 -5.57548 0.30404 1 331 -5.56195 0.28181 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00048 0.00054 -0.34396 1 O -0.00063 -0.00027 0.49742 2 O -0.44933 -0.00133 -0.66414 3 O 0.44895 -0.00137 -0.66453 4 O 0.00951 -0.00512 0.08618 5 O 0.00689 0.00810 0.35103 6 O -0.01902 -0.00607 -0.02250 7 O 0.02050 -0.00555 -0.01634 8 O 0.00574 0.00113 0.19291 9 O -0.03190 -0.00279 -0.84767 10 O 0.00331 0.05161 0.02645 11 O -0.00315 0.05015 0.02583 12 O 0.00098 -0.00185 -0.30074 13 O 0.27105 -0.12727 0.23317 14 O 0.00026 0.00407 -0.32812 15 O -0.00094 0.00082 0.51841 16 O -0.45052 -0.00010 -0.66311 17 O 0.45037 -0.00012 -0.66350 18 O -0.00043 0.13581 0.04911 19 O 0.00910 -0.00772 0.46975 20 O -0.02728 0.00023 0.00184 21 O 0.02831 0.00023 0.00627 22 O 0.00205 0.02307 0.05028 23 O 0.01072 0.05592 0.25101 24 O 0.05889 0.00590 0.07603 25 O -0.08398 0.00443 0.06549 26 O 0.00444 0.06579 -0.17018 27 O 0.45106 0.00284 0.11983 28 O -0.45193 -0.00088 0.10002 29 O 0.00019 -0.00191 -0.32780 30 O -0.00088 -0.00153 0.52136 31 O -0.44930 0.00145 -0.66405 32 O 0.44894 0.00150 -0.66442 33 O -0.00142 -0.12927 0.05122 34 O 0.01018 0.01639 0.46879 35 O -0.01921 0.00896 -0.02080 36 O 0.02054 0.00846 -0.01494 37 O -0.00212 -0.02459 0.04518 38 O 0.00094 -0.05919 0.38530 39 O 0.00548 -0.03837 0.03007 40 O -0.01002 -0.03787 0.03429 41 O 0.00348 -0.06952 -0.16878 42 O 0.25946 0.12165 0.22294 43 O -0.27728 0.14752 0.21849 44 O -0.00017 0.00001 1.43051 45 O -0.00015 -0.00304 1.42408 46 O -0.00015 0.00187 1.42326 47 Ru 0.00022 0.00001 1.63723 48 Ru 0.00119 0.00739 -2.38189 49 Ru 0.00198 0.00588 0.25017 50 Ru -0.00363 0.06224 -0.30470 51 Ru -0.00040 0.00219 0.13418 52 Ru -0.00350 -0.06552 -0.40088 53 Ti 0.00565 0.00785 -0.06484 54 Ru -0.00710 0.00646 0.64254 55 Ru 0.00013 -0.00114 1.63662 56 Ru 0.00087 0.00130 -2.38071 57 Ru 0.00335 -0.03644 0.20071 58 Ru -0.00328 -0.00086 -0.24250 59 Ru -0.00610 0.06029 0.11366 60 Ru -0.01313 -0.00448 -0.20850 61 Ru -0.00042 0.00220 0.64383 62 Ru 0.00012 0.00119 1.63651 63 Ru 0.00113 -0.00838 -2.38220 64 Ru 0.00306 0.03950 0.19402 65 Ru -0.00371 -0.06589 -0.30468 66 Ru -0.00762 -0.04869 0.10915 67 Ru -0.00576 0.06173 -0.38464 68 Ru -0.00274 -0.00594 0.64758 69 O -0.27160 -0.14054 0.20098 70 Ti 0.00682 -0.12592 -1.38641 71 Ti 0.00477 0.10681 -1.22152 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru TiO O Ru O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.200089 0.001805 20.179958 ( 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 -0.002729 0.001652 23.380502 ( 0.0000, 0.0000, 0.0000) 9 O 3.202698 0.001105 22.774592 ( 0.0000, 0.0000, 0.0000) 10 O 1.253808 1.554306 21.425951 ( 0.0000, 0.0000, 0.0000) 11 O 5.146154 1.556492 21.424135 ( 0.0000, 0.0000, 0.0000) 12 O 0.003395 0.001604 26.013661 ( 0.0000, 0.0000, 0.0000) 13 O 4.385875 1.551886 24.863646 ( 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 3.200295 3.103521 20.178238 ( 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 0.000523 3.124213 23.429243 ( 0.0000, 0.0000, 0.0000) 23 O 3.200563 3.111455 22.774954 ( 0.0000, 0.0000, 0.0000) 24 O 1.248115 4.664861 21.423509 ( 0.0000, 0.0000, 0.0000) 25 O 5.153759 4.665430 21.424995 ( 0.0000, 0.0000, 0.0000) 26 O 0.002889 3.077119 25.810237 ( 0.0000, 0.0000, 0.0000) 27 O 4.372849 4.666490 24.897276 ( 0.0000, 0.0000, 0.0000) 28 O 2.022882 4.666115 24.892432 ( 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 3.200182 6.225148 20.177901 ( 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 0.001868 6.207844 23.429211 ( 0.0000, 0.0000, 0.0000) 38 O 3.200757 6.218644 22.774119 ( 0.0000, 0.0000, 0.0000) 39 O 1.253964 7.776211 21.425119 ( 0.0000, 0.0000, 0.0000) 40 O 5.146653 7.773709 21.423210 ( 0.0000, 0.0000, 0.0000) 41 O 0.002904 6.251891 25.811715 ( 0.0000, 0.0000, 0.0000) 42 O 4.386209 7.777382 24.865767 ( 0.0000, 0.0000, 0.0000) 43 O 2.010126 7.777914 24.854719 ( 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 0.001488 0.001582 21.418975 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200413 1.560181 21.412506 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199279 0.003031 24.565448 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000499 1.487268 24.754624 ( 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 0.002881 3.107743 21.450115 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201484 4.665621 21.411248 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000607 4.665122 24.743572 ( 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 0.003377 6.221723 21.450234 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200750 7.768490 21.413198 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000532 7.842657 24.755438 ( 0.0000, 0.0000, 0.0000) 69 O 2.010199 1.551609 24.851927 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198188 6.228404 24.602279 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198293 3.102711 24.594655 ( 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 iter: 1 23:56:33 -1.78 +inf -527.159915 4 1 iter: 2 23:57:26 -1.55 -2.21 -573.794626 36 1 iter: 3 23:58:20 -1.80 -1.31 -526.782485 37 1 iter: 4 23:59:13 -2.38 -2.26 -526.524454 3 1 iter: 5 00:00:06 -3.30 -2.50 -526.388054 3 1 iter: 6 00:01:00 -3.62 -2.92 -526.374829 3 1 iter: 7 00:01:53 -4.00 -3.06 -526.362235 3 1 iter: 8 00:02:46 -3.67 -3.10 -526.356060 3 1 iter: 9 00:03:40 -3.83 -2.98 -526.355552 3 1 iter: 10 00:04:33 -4.22 -3.13 -526.351217 3 1 iter: 11 00:05:27 -4.39 -3.18 -526.348566 3 1 iter: 12 00:06:20 -4.70 -3.39 -526.348200 3 1 iter: 13 00:07:13 -4.89 -3.49 -526.348896 2 1 iter: 14 00:08:06 -5.18 -3.56 -526.347590 3 1 iter: 15 00:09:00 -5.33 -3.62 -526.348411 2 1 iter: 16 00:09:53 -5.35 -3.88 -526.348302 2 1 iter: 17 00:10:47 -5.67 -3.87 -526.347973 2 1 iter: 18 00:11:40 -6.11 -3.93 -526.348121 2 1 iter: 19 00:12:33 -6.22 -4.08 -526.348270 2 1 iter: 20 00:13:27 -6.24 -3.93 -526.347549 2 1 iter: 21 00:14:20 -6.58 -4.22 -526.347783 2 1 iter: 22 00:15:13 -6.77 -4.19 -526.347833 2 1 iter: 23 00:16:07 -6.75 -4.50 -526.347642 2 1 iter: 24 00:17:00 -6.88 -4.30 -526.347786 2 1 iter: 25 00:17:53 -7.15 -4.31 -526.347766 2 1 iter: 26 00:18:47 -7.42 -4.61 -526.347736 2 1 Converged after 26 iterations. Dipole moment: (-61.082915, -44.693619, 0.028097) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +419.943053 Potential: -578.411681 External: +0.000000 XC: -390.753773 Entropy (-ST): -1.638275 Local: +23.693802 -------------------------- Free energy: -527.166874 Extrapolated: -526.347736 Dipole-layer corrected work functions: 5.678481, 5.593237 eV Fermi level: -5.63586 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.72993 0.47950 0 329 -5.67150 0.39212 0 330 -5.62700 0.31857 0 331 -5.57419 0.23369 1 328 -5.73229 0.48266 1 329 -5.64538 0.34918 1 330 -5.61606 0.30045 1 331 -5.59889 0.27240 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00048 0.00082 -0.34325 1 O -0.00081 -0.00017 0.50487 2 O -0.44881 -0.00087 -0.66412 3 O 0.44844 -0.00089 -0.66451 4 O 0.00299 -0.01076 -0.01474 5 O 0.00672 0.00805 0.37735 6 O -0.02063 -0.00427 -0.01541 7 O 0.02213 -0.00392 -0.00924 8 O 0.01301 -0.00194 0.21512 9 O 0.01351 -0.00042 -0.70594 10 O -0.01391 0.05349 0.01815 11 O 0.01403 0.04971 0.01550 12 O 0.00011 -0.00121 -0.23053 13 O 0.18461 -0.14848 0.09019 14 O 0.00027 0.00221 -0.32820 15 O -0.00101 0.00028 0.51724 16 O -0.44983 -0.00003 -0.66334 17 O 0.44967 -0.00004 -0.66372 18 O 0.00031 0.14218 -0.02391 19 O 0.00874 -0.00363 0.48730 20 O -0.02646 0.00050 0.00062 21 O 0.02748 0.00047 0.00516 22 O 0.00107 0.04007 0.05063 23 O 0.01291 0.04692 -0.26279 24 O 0.03689 0.00678 0.06546 25 O -0.05208 0.00438 0.05978 26 O 0.00476 0.06018 -0.09318 27 O 0.39133 -0.00083 0.03687 28 O -0.38348 -0.00264 0.02894 29 O 0.00020 -0.00008 -0.32790 30 O -0.00093 -0.00108 0.51954 31 O -0.44875 0.00091 -0.66407 32 O 0.44841 0.00094 -0.66444 33 O -0.00111 -0.13228 -0.02311 34 O 0.00975 0.01374 0.48680 35 O -0.02074 0.00685 -0.01420 36 O 0.02208 0.00655 -0.00835 37 O -0.00223 -0.03956 0.04645 38 O 0.01470 -0.04481 -0.17338 39 O -0.01220 -0.03836 0.02233 40 O 0.00888 -0.03723 0.02279 41 O 0.00404 -0.06175 -0.09349 42 O 0.17657 0.15114 0.08165 43 O -0.22049 0.16585 0.13365 44 O -0.00021 -0.00013 1.42793 45 O -0.00019 -0.00210 1.42344 46 O -0.00019 0.00105 1.42271 47 Ru 0.00021 0.00002 1.63728 48 Ru 0.00125 0.00441 -2.37872 49 Ru 0.00266 0.00464 0.22366 50 Ru -0.00366 0.06175 -0.29898 51 Ru 0.00055 0.00260 0.15133 52 Ru -0.00354 -0.10567 -0.37532 53 Ti 0.00398 -0.00406 0.12606 54 Ru -0.00524 0.01585 0.55774 55 Ru 0.00013 -0.00079 1.63688 56 Ru 0.00094 0.00093 -2.37897 57 Ru 0.00354 -0.02098 0.17321 58 Ru -0.00314 -0.00108 -0.23910 59 Ru -0.00543 0.05813 0.12725 60 Ru -0.01209 -0.01002 -0.29052 61 Ru -0.00097 0.00179 0.53919 62 Ru 0.00012 0.00086 1.63678 63 Ru 0.00118 -0.00503 -2.37913 64 Ru 0.00319 0.02545 0.16799 65 Ru -0.00367 -0.06554 -0.29892 66 Ru -0.00705 -0.04586 0.12293 67 Ru -0.00598 0.10916 -0.37139 68 Ru -0.00197 -0.01634 0.56232 69 O -0.22924 -0.16314 0.14150 70 Ti 0.00350 -0.08848 -0.56000 71 Ti 0.00425 0.08638 -0.41376 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru TiO O Ru O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.200236 0.001522 20.181418 ( 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 -0.002343 0.001655 23.388132 ( 0.0000, 0.0000, 0.0000) 9 O 3.202797 0.001084 22.751853 ( 0.0000, 0.0000, 0.0000) 10 O 1.253777 1.556058 21.426701 ( 0.0000, 0.0000, 0.0000) 11 O 5.146196 1.558166 21.424826 ( 0.0000, 0.0000, 0.0000) 12 O 0.003457 0.001560 26.010692 ( 0.0000, 0.0000, 0.0000) 13 O 4.385884 1.549105 24.874161 ( 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 3.200295 3.107478 20.177712 ( 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 0.000580 3.125375 23.431889 ( 0.0000, 0.0000, 0.0000) 23 O 3.200878 3.112815 22.774430 ( 0.0000, 0.0000, 0.0000) 24 O 1.249862 4.665113 21.425841 ( 0.0000, 0.0000, 0.0000) 25 O 5.151392 4.665611 21.427111 ( 0.0000, 0.0000, 0.0000) 26 O 0.003062 3.078701 25.810457 ( 0.0000, 0.0000, 0.0000) 27 O 4.375431 4.666482 24.904713 ( 0.0000, 0.0000, 0.0000) 28 O 2.020457 4.665971 24.899658 ( 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 3.200121 6.221485 20.177450 ( 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 0.001782 6.206717 23.431736 ( 0.0000, 0.0000, 0.0000) 38 O 3.201087 6.217182 22.777041 ( 0.0000, 0.0000, 0.0000) 39 O 1.254013 7.774964 21.426029 ( 0.0000, 0.0000, 0.0000) 40 O 5.146470 7.772469 21.424170 ( 0.0000, 0.0000, 0.0000) 41 O 0.003073 6.250200 25.811919 ( 0.0000, 0.0000, 0.0000) 42 O 4.386064 7.780178 24.876046 ( 0.0000, 0.0000, 0.0000) 43 O 2.009043 7.781278 24.866323 ( 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 0.001490 0.001651 21.424010 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200306 1.559040 21.399413 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199437 0.003021 24.552251 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000378 1.489278 24.767838 ( 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 0.002654 3.109593 21.454079 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201040 4.665356 21.399953 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000613 4.665132 24.755946 ( 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 0.003086 6.220319 21.454156 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200559 7.769684 21.400331 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000431 7.840591 24.768833 ( 0.0000, 0.0000, 0.0000) 69 O 2.008966 1.548329 24.863585 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198336 6.225359 24.563667 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198428 3.105634 24.561159 ( 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 iter: 1 00:20:51 -1.68 +inf -527.961054 3 1 iter: 2 00:21:44 -1.25 -2.06 -616.206379 35 1 iter: 3 00:22:38 -1.54 -1.17 -526.972029 36 1 iter: 4 00:23:32 -2.21 -2.28 -526.466513 3 1 iter: 5 00:24:25 -2.79 -2.77 -526.460413 3 1 iter: 6 00:25:18 -3.28 -2.75 -526.448408 3 1 iter: 7 00:26:11 -3.88 -2.91 -526.428412 3 1 iter: 8 00:27:04 -3.79 -3.04 -526.464968 3 1 iter: 9 00:27:58 -3.99 -2.66 -526.414572 3 1 iter: 10 00:28:51 -3.86 -3.04 -526.438520 2 1 iter: 11 00:29:45 -4.10 -2.83 -526.412174 2 1 iter: 12 00:30:39 -4.36 -3.22 -526.408759 3 1 iter: 13 00:31:32 -4.46 -3.37 -526.410982 2 1 iter: 14 00:32:26 -4.67 -3.30 -526.405860 2 1 iter: 15 00:33:19 -4.95 -3.56 -526.407203 2 1 iter: 16 00:34:12 -5.10 -3.38 -526.409168 2 1 iter: 17 00:35:06 -5.42 -3.41 -526.406742 2 1 iter: 18 00:35:59 -5.43 -3.84 -526.406010 3 1 iter: 19 00:36:53 -5.70 -3.73 -526.406705 2 1 iter: 20 00:37:47 -6.15 -3.95 -526.406576 2 1 iter: 21 00:38:40 -6.46 -4.13 -526.406533 2 1 iter: 22 00:39:34 -6.13 -3.99 -526.406767 2 1 iter: 23 00:40:28 -6.13 -4.28 -526.406834 2 1 iter: 24 00:41:21 -6.56 -4.12 -526.406313 2 1 iter: 25 00:42:15 -6.75 -4.34 -526.406700 2 1 iter: 26 00:43:09 -6.91 -4.53 -526.406659 1 1 iter: 27 00:44:02 -7.09 -4.45 -526.406558 2 1 iter: 28 00:44:56 -7.46 -4.82 -526.406504 2 1 Converged after 28 iterations. Dipole moment: (-61.105365, -44.675708, 0.009668) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +423.127963 Potential: -581.057466 External: +0.000000 XC: -391.333172 Entropy (-ST): -1.635967 Local: +23.674154 -------------------------- Free energy: -527.224488 Extrapolated: -526.406504 Dipole-layer corrected work functions: 5.678335, 5.649005 eV Fermi level: -5.66367 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.75772 0.47946 0 329 -5.70551 0.40206 0 330 -5.65897 0.32550 0 331 -5.59917 0.22942 1 328 -5.76060 0.48332 1 329 -5.67260 0.34820 1 330 -5.64417 0.30094 1 331 -5.61730 0.25740 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00047 0.00119 -0.34298 1 O -0.00103 -0.00011 0.50617 2 O -0.44904 -0.00070 -0.66434 3 O 0.44868 -0.00071 -0.66471 4 O -0.00189 -0.01109 -0.16894 5 O 0.00651 0.00810 0.42320 6 O -0.02223 -0.00208 -0.00739 7 O 0.02371 -0.00186 -0.00126 8 O 0.01977 -0.00062 0.20762 9 O -0.02870 0.00161 -0.43092 10 O -0.03199 0.05453 0.00303 11 O 0.03132 0.04612 0.00074 12 O -0.00360 0.00004 -0.08184 13 O 0.09967 -0.12997 -0.04422 14 O 0.00027 0.00002 -0.32928 15 O -0.00118 -0.00017 0.50759 16 O -0.45013 0.00001 -0.66384 17 O 0.44995 0.00001 -0.66421 18 O 0.00255 0.10574 -0.12852 19 O 0.00833 0.00275 0.51636 20 O -0.02449 0.00091 -0.00356 21 O 0.02552 0.00083 0.00111 22 O -0.00008 0.05809 0.06075 23 O 0.01111 0.02358 -0.72328 24 O 0.00754 0.00854 0.04197 25 O -0.01048 0.00588 0.03530 26 O 0.00369 0.04462 0.05200 27 O 0.25530 -0.00593 -0.10191 28 O -0.24193 -0.00798 -0.07540 29 O 0.00021 0.00217 -0.32901 30 O -0.00106 -0.00064 0.50834 31 O -0.44899 0.00068 -0.66434 32 O 0.44866 0.00070 -0.66468 33 O 0.00188 -0.09907 -0.12684 34 O 0.00917 0.00975 0.51628 35 O -0.02222 0.00418 -0.00715 36 O 0.02356 0.00405 -0.00135 37 O -0.00238 -0.05307 0.05508 38 O 0.00685 -0.02273 -0.74869 39 O -0.03136 -0.03864 0.00797 40 O 0.02906 -0.03642 0.00496 41 O 0.00393 -0.04248 0.04862 42 O 0.10486 0.14677 -0.05237 43 O -0.08670 0.14726 -0.02320 44 O -0.00027 -0.00032 1.42715 45 O -0.00027 -0.00135 1.42614 46 O -0.00027 0.00045 1.42588 47 Ru 0.00019 0.00005 1.63640 48 Ru 0.00135 0.00056 -2.37527 49 Ru 0.00335 0.00264 0.17498 50 Ru -0.00361 0.06113 -0.28836 51 Ru 0.00069 0.00466 0.17588 52 Ru -0.00205 -0.07690 -0.25770 53 Ti -0.00307 -0.01493 0.18138 54 Ru -0.00590 0.02863 0.37018 55 Ru 0.00013 -0.00067 1.63642 56 Ru 0.00106 0.00030 -2.37572 57 Ru 0.00399 -0.00172 0.12843 58 Ru -0.00292 -0.00152 -0.23264 59 Ru -0.00439 0.04387 0.13881 60 Ru -0.00873 -0.01185 -0.27931 61 Ru -0.00078 -0.00150 0.31558 62 Ru 0.00012 0.00074 1.63630 63 Ru 0.00127 -0.00054 -2.37569 64 Ru 0.00349 0.00838 0.12559 65 Ru -0.00355 -0.06511 -0.28820 66 Ru -0.00609 -0.03237 0.13588 67 Ru -0.00380 0.08520 -0.27330 68 Ru -0.00343 -0.02829 0.37330 69 O -0.08841 -0.13026 -0.01325 70 Ti -0.00069 -0.03391 0.35501 71 Ti -0.00036 0.06845 0.36374 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru TiO O O Ru O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.200232 0.001296 20.179369 ( 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 -0.001948 0.001655 23.392993 ( 0.0000, 0.0000, 0.0000) 9 O 3.202338 0.001105 22.741015 ( 0.0000, 0.0000, 0.0000) 10 O 1.253342 1.557282 21.426931 ( 0.0000, 0.0000, 0.0000) 11 O 5.146620 1.559246 21.425015 ( 0.0000, 0.0000, 0.0000) 12 O 0.003424 0.001552 26.009448 ( 0.0000, 0.0000, 0.0000) 13 O 4.386572 1.546989 24.876910 ( 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 3.200335 3.109790 20.175602 ( 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 0.000593 3.126482 23.433559 ( 0.0000, 0.0000, 0.0000) 23 O 3.201101 3.113477 22.764370 ( 0.0000, 0.0000, 0.0000) 24 O 1.250434 4.665306 21.427004 ( 0.0000, 0.0000, 0.0000) 25 O 5.150631 4.665749 21.428112 ( 0.0000, 0.0000, 0.0000) 26 O 0.003163 3.079687 25.811780 ( 0.0000, 0.0000, 0.0000) 27 O 4.378558 4.666381 24.905715 ( 0.0000, 0.0000, 0.0000) 28 O 2.017571 4.665804 24.901056 ( 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 3.200134 6.219339 20.175392 ( 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 0.001724 6.205705 23.433296 ( 0.0000, 0.0000, 0.0000) 38 O 3.201247 6.216525 22.767191 ( 0.0000, 0.0000, 0.0000) 39 O 1.253610 7.774098 21.426375 ( 0.0000, 0.0000, 0.0000) 40 O 5.146803 7.771635 21.424486 ( 0.0000, 0.0000, 0.0000) 41 O 0.003180 6.249218 25.813184 ( 0.0000, 0.0000, 0.0000) 42 O 4.386822 7.782566 24.878638 ( 0.0000, 0.0000, 0.0000) 43 O 2.008329 7.783788 24.869640 ( 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 0.001499 0.001738 21.427822 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200252 1.558063 21.392516 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199427 0.002793 24.548763 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000265 1.490343 24.775730 ( 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 0.002531 3.110640 21.457038 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200805 4.665118 21.393003 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000607 4.665103 24.762737 ( 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 0.002921 6.219553 21.457078 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200458 7.770791 21.393236 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000348 7.839516 24.776814 ( 0.0000, 0.0000, 0.0000) 69 O 2.008208 1.546099 24.867082 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198365 6.224410 24.558011 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198452 3.107073 24.556656 ( 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 iter: 1 00:47:01 -2.46 +inf -526.564785 3 1 iter: 2 00:47:55 -2.30 -2.57 -536.867508 4 1 iter: 3 00:48:48 -2.54 -1.63 -526.466934 4 1 iter: 4 00:49:41 -3.16 -2.81 -526.459320 3 1 iter: 5 00:50:35 -3.98 -3.08 -526.443199 3 1 iter: 6 00:51:28 -4.37 -3.35 -526.443141 2 1 iter: 7 00:52:22 -4.65 -3.37 -526.438875 3 1 iter: 8 00:53:16 -5.06 -3.55 -526.438502 2 1 iter: 9 00:54:09 -5.27 -3.58 -526.438787 2 1 iter: 10 00:55:03 -5.55 -3.69 -526.438854 2 1 iter: 11 00:55:57 -5.64 -3.67 -526.438382 2 1 iter: 12 00:56:50 -5.68 -3.91 -526.438898 2 1 iter: 13 00:57:44 -5.92 -3.98 -526.438426 2 1 iter: 14 00:58:37 -6.06 -4.03 -526.438177 2 1 iter: 15 00:59:30 -6.30 -3.97 -526.438605 2 1 iter: 16 01:00:24 -6.89 -4.31 -526.438405 2 1 iter: 17 01:01:17 -7.13 -4.40 -526.438453 2 1 iter: 18 01:02:11 -7.22 -4.46 -526.438476 2 1 iter: 19 01:03:04 -7.27 -4.51 -526.438428 2 1 iter: 20 01:03:58 -7.50 -4.57 -526.438422 2 1 Converged after 20 iterations. Dipole moment: (-61.120750, -44.651892, 0.015753) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +423.245334 Potential: -581.183278 External: +0.000000 XC: -391.353451 Entropy (-ST): -1.634711 Local: +23.670329 -------------------------- Free energy: -527.255777 Extrapolated: -526.438422 Dipole-layer corrected work functions: 5.678280, 5.630487 eV Fermi level: -5.65438 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.74785 0.47868 0 329 -5.70211 0.41140 0 330 -5.65000 0.32603 0 331 -5.59048 0.23032 1 328 -5.75129 0.48328 1 329 -5.66311 0.34787 1 330 -5.63508 0.30125 1 331 -5.60628 0.25467 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00047 0.00135 -0.34274 1 O -0.00107 -0.00013 0.49751 2 O -0.44967 -0.00072 -0.66493 3 O 0.44933 -0.00074 -0.66529 4 O 0.00140 -0.00419 -0.22313 5 O 0.00639 0.00831 0.46121 6 O -0.02269 -0.00090 -0.00485 7 O 0.02413 -0.00070 0.00127 8 O 0.01486 0.00256 0.21093 9 O -0.00705 0.00414 -0.28613 10 O -0.03496 0.05128 -0.00742 11 O 0.03246 0.03880 -0.00680 12 O -0.00442 0.00107 0.03339 13 O 0.04165 -0.08143 -0.07840 14 O 0.00027 -0.00074 -0.32976 15 O -0.00126 0.00004 0.49673 16 O -0.45085 0.00001 -0.66448 17 O 0.45066 0.00001 -0.66484 18 O 0.00460 0.05605 -0.17813 19 O 0.00814 0.00713 0.54090 20 O -0.02190 0.00109 -0.00833 21 O 0.02300 0.00096 -0.00344 22 O -0.00035 0.05397 0.07469 23 O 0.00070 -0.00157 -0.55254 24 O -0.00723 0.00908 0.02026 25 O 0.00835 0.00658 0.01064 26 O 0.00499 0.03208 0.14653 27 O 0.12893 -0.00215 -0.11855 28 O -0.11582 -0.00533 -0.09908 29 O 0.00021 0.00306 -0.32953 30 O -0.00112 -0.00079 0.49687 31 O -0.44963 0.00071 -0.66494 32 O 0.44932 0.00073 -0.66528 33 O 0.00499 -0.05410 -0.17469 34 O 0.00887 0.00697 0.54082 35 O -0.02251 0.00276 -0.00521 36 O 0.02381 0.00266 0.00055 37 O -0.00172 -0.04954 0.07223 38 O 0.00858 -0.00315 -0.60746 39 O -0.03543 -0.03652 -0.00398 40 O 0.03187 -0.03245 -0.00554 41 O 0.00548 -0.02677 0.14240 42 O 0.04455 0.09562 -0.08466 43 O -0.02027 0.09629 -0.05843 44 O -0.00028 -0.00036 1.42692 45 O -0.00029 -0.00119 1.42743 46 O -0.00030 0.00032 1.42744 47 Ru 0.00018 0.00007 1.63690 48 Ru 0.00136 -0.00087 -2.37597 49 Ru 0.00349 0.00226 0.14241 50 Ru -0.00352 0.06031 -0.27675 51 Ru 0.00161 0.00618 0.17384 52 Ru -0.00236 -0.02462 -0.17709 53 Ti -0.00485 -0.00783 0.05265 54 Ru -0.00343 0.03983 0.22129 55 Ru 0.00013 -0.00070 1.63727 56 Ru 0.00112 0.00006 -2.37534 57 Ru 0.00421 0.00227 0.09961 58 Ru -0.00285 -0.00177 -0.22437 59 Ru -0.00304 0.03170 0.12502 60 Ru -0.00571 -0.00570 -0.19463 61 Ru 0.00070 -0.00159 0.16655 62 Ru 0.00012 0.00076 1.63717 63 Ru 0.00127 0.00110 -2.37621 64 Ru 0.00370 0.00472 0.09772 65 Ru -0.00345 -0.06451 -0.27664 66 Ru -0.00442 -0.02080 0.12280 67 Ru -0.00379 0.02805 -0.19090 68 Ru -0.00121 -0.03826 0.22322 69 O -0.01635 -0.08018 -0.05219 70 Ti -0.00222 -0.00566 0.30006 71 Ti -0.00176 0.03217 0.27651 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru TiO O O Ru O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.200343 0.000878 20.168631 ( 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 -0.000863 0.001793 23.408623 ( 0.0000, 0.0000, 0.0000) 9 O 3.201754 0.001305 22.713896 ( 0.0000, 0.0000, 0.0000) 10 O 1.251546 1.561115 21.427044 ( 0.0000, 0.0000, 0.0000) 11 O 5.148288 1.562373 21.425130 ( 0.0000, 0.0000, 0.0000) 12 O 0.003236 0.001583 26.009567 ( 0.0000, 0.0000, 0.0000) 13 O 4.388446 1.541736 24.880515 ( 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 3.200581 3.114996 20.165815 ( 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 0.000612 3.130003 23.439299 ( 0.0000, 0.0000, 0.0000) 23 O 3.201337 3.114405 22.735253 ( 0.0000, 0.0000, 0.0000) 24 O 1.251247 4.665955 21.429554 ( 0.0000, 0.0000, 0.0000) 25 O 5.149492 4.666225 21.429985 ( 0.0000, 0.0000, 0.0000) 26 O 0.003542 3.082400 25.819804 ( 0.0000, 0.0000, 0.0000) 27 O 4.386621 4.666198 24.904891 ( 0.0000, 0.0000, 0.0000) 28 O 2.010340 4.665378 24.901336 ( 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 3.200355 6.214434 20.165847 ( 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 0.001571 6.202476 23.438818 ( 0.0000, 0.0000, 0.0000) 38 O 3.201843 6.215398 22.736545 ( 0.0000, 0.0000, 0.0000) 39 O 1.251846 7.771373 21.426789 ( 0.0000, 0.0000, 0.0000) 40 O 5.148289 7.769121 21.424848 ( 0.0000, 0.0000, 0.0000) 41 O 0.003588 6.246716 25.820979 ( 0.0000, 0.0000, 0.0000) 42 O 4.388831 7.788670 24.881812 ( 0.0000, 0.0000, 0.0000) 43 O 2.007050 7.790212 24.874972 ( 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 0.001581 0.002113 21.440203 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200065 1.556664 21.374836 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199262 0.002304 24.538282 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000016 1.493742 24.795725 ( 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 0.002222 3.113412 21.466129 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200223 4.664617 21.375522 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000644 4.665008 24.779090 ( 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 0.002495 6.217646 21.466051 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200142 7.772406 21.374879 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000189 7.836167 24.797023 ( 0.0000, 0.0000, 0.0000) 69 O 2.007061 1.540629 24.872885 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198358 6.223012 24.548518 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198445 3.109874 24.548514 ( 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 iter: 1 01:06:03 -1.65 +inf -526.533258 4 1 iter: 2 01:06:57 -2.39 -2.73 -527.516925 4 1 iter: 3 01:07:51 -3.01 -2.15 -526.600795 3 1 iter: 4 01:08:44 -3.47 -2.54 -526.610344 3 1 iter: 5 01:09:38 -4.01 -2.55 -526.535872 3 1 iter: 6 01:10:32 -3.86 -2.73 -526.487570 3 1 iter: 7 01:11:25 -4.43 -3.14 -526.487439 3 1 iter: 8 01:12:18 -4.30 -3.27 -526.485387 2 1 iter: 9 01:13:11 -4.36 -3.42 -526.487044 2 1 iter: 10 01:14:05 -4.65 -3.23 -526.490892 3 1 iter: 11 01:14:58 -5.04 -3.35 -526.486676 3 1 iter: 12 01:15:52 -5.33 -3.59 -526.486442 2 1 iter: 13 01:16:45 -5.54 -3.80 -526.485772 2 1 iter: 14 01:17:39 -6.07 -3.97 -526.486278 2 1 iter: 15 01:18:33 -6.30 -3.86 -526.485664 2 1 iter: 16 01:19:27 -6.59 -4.01 -526.485836 2 1 iter: 17 01:20:20 -6.42 -4.16 -526.485850 2 1 iter: 18 01:21:14 -6.35 -4.13 -526.485773 2 1 iter: 19 01:22:07 -6.72 -4.32 -526.485485 2 1 iter: 20 01:23:01 -6.93 -4.35 -526.485807 2 1 iter: 21 01:23:54 -7.03 -4.51 -526.485601 2 1 iter: 22 01:24:47 -7.11 -4.73 -526.485554 2 1 iter: 23 01:25:41 -7.58 -4.47 -526.485680 2 1 Converged after 23 iterations. Dipole moment: (-61.176815, -44.644305, 0.030935) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +423.032713 Potential: -581.094564 External: +0.000000 XC: -391.279676 Entropy (-ST): -1.632183 Local: +23.671939 -------------------------- Free energy: -527.301771 Extrapolated: -526.485680 Dipole-layer corrected work functions: 5.677297, 5.583443 eV Fermi level: -5.63037 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.72289 0.47741 0 329 -5.69282 0.43417 0 330 -5.62664 0.32712 0 331 -5.56786 0.23241 1 328 -5.72711 0.48306 1 329 -5.63921 0.34805 1 330 -5.61101 0.30116 1 331 -5.57865 0.24900 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00044 0.00174 -0.33986 1 O -0.00134 -0.00022 0.47242 2 O -0.44891 -0.00072 -0.66465 3 O 0.44863 -0.00073 -0.66500 4 O -0.00412 0.00644 -0.24930 5 O 0.00605 0.00951 0.55046 6 O -0.01705 0.00162 -0.01065 7 O 0.01848 0.00183 -0.00448 8 O -0.00139 0.00000 0.24013 9 O -0.00524 -0.00190 0.09145 10 O -0.02203 0.02672 -0.01090 11 O 0.01564 0.01175 -0.00138 12 O -0.00423 0.00227 0.22267 13 O -0.07909 0.02368 -0.11651 14 O 0.00028 -0.00232 -0.32976 15 O -0.00162 0.00070 0.46906 16 O -0.45064 0.00001 -0.66436 17 O 0.45043 0.00001 -0.66472 18 O -0.01480 -0.04665 -0.19623 19 O 0.00755 0.01730 0.58968 20 O -0.01353 0.00133 -0.02245 21 O 0.01481 0.00113 -0.01685 22 O -0.00094 0.03512 0.07694 23 O -0.00379 -0.02624 -0.01661 24 O -0.01252 0.00986 -0.00926 25 O 0.01743 0.00718 -0.02047 26 O 0.01033 0.02496 0.33308 27 O -0.16246 -0.00302 -0.14063 28 O 0.16466 0.00245 -0.13851 29 O 0.00025 0.00517 -0.32976 30 O -0.00148 -0.00125 0.46852 31 O -0.44894 0.00070 -0.66470 32 O 0.44867 0.00072 -0.66502 33 O -0.01227 0.03659 -0.20382 34 O 0.00814 0.00092 0.58905 35 O -0.01695 -0.00008 -0.01142 36 O 0.01825 -0.00017 -0.00551 37 O -0.00284 -0.04085 0.09270 38 O -0.01065 0.02555 -0.04142 39 O -0.02560 -0.02420 -0.01400 40 O 0.01856 -0.01417 -0.00651 41 O 0.01059 -0.01669 0.32804 42 O -0.08268 -0.01332 -0.11775 43 O 0.09902 -0.01566 -0.10716 44 O -0.00038 -0.00050 1.42843 45 O -0.00038 0.00002 1.43131 46 O -0.00039 -0.00075 1.43160 47 Ru 0.00014 0.00006 1.63765 48 Ru 0.00146 -0.00342 -2.37300 49 Ru 0.00442 0.00140 0.03329 50 Ru -0.00349 0.05456 -0.24384 51 Ru 0.00236 0.00751 0.12425 52 Ru 0.00050 0.05861 -0.00905 53 Ti -0.00888 0.00978 -0.15886 54 Ru 0.00650 0.01734 -0.04546 55 Ru 0.00012 -0.00046 1.63903 56 Ru 0.00132 -0.00022 -2.37110 57 Ru 0.00543 0.01763 0.00756 58 Ru -0.00294 -0.00253 -0.20152 59 Ru -0.00076 -0.00149 0.07422 60 Ru 0.00619 0.00611 -0.00184 61 Ru 0.00275 -0.00057 -0.10795 62 Ru 0.00012 0.00057 1.63903 63 Ru 0.00139 0.00390 -2.37286 64 Ru 0.00492 -0.00990 0.00832 65 Ru -0.00335 -0.05950 -0.24398 66 Ru -0.00126 0.01026 0.07579 67 Ru 0.00139 -0.05753 -0.00905 68 Ru 0.00503 -0.01219 -0.05059 69 O 0.10058 0.02484 -0.09901 70 Ti -0.00011 0.04034 -0.02664 71 Ti -0.00083 -0.03697 -0.04793 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru TiO O O Ru O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.200289 0.000857 20.162315 ( 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 -0.000614 0.001809 23.416227 ( 0.0000, 0.0000, 0.0000) 9 O 3.201426 0.001305 22.708174 ( 0.0000, 0.0000, 0.0000) 10 O 1.250784 1.562491 21.426958 ( 0.0000, 0.0000, 0.0000) 11 O 5.148919 1.563351 21.425193 ( 0.0000, 0.0000, 0.0000) 12 O 0.003127 0.001620 26.012117 ( 0.0000, 0.0000, 0.0000) 13 O 4.388605 1.540633 24.879428 ( 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 3.200379 3.115730 20.160616 ( 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 0.000603 3.131398 23.441812 ( 0.0000, 0.0000, 0.0000) 23 O 3.201376 3.114390 22.728028 ( 0.0000, 0.0000, 0.0000) 24 O 1.251334 4.666269 21.430130 ( 0.0000, 0.0000, 0.0000) 25 O 5.149374 4.666454 21.430214 ( 0.0000, 0.0000, 0.0000) 26 O 0.003802 3.083594 25.826285 ( 0.0000, 0.0000, 0.0000) 27 O 4.387593 4.666085 24.902239 ( 0.0000, 0.0000, 0.0000) 28 O 2.009602 4.665310 24.898989 ( 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 3.200185 6.213627 20.160568 ( 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 0.001485 6.201053 23.441529 ( 0.0000, 0.0000, 0.0000) 38 O 3.201795 6.215398 22.728724 ( 0.0000, 0.0000, 0.0000) 39 O 1.251038 7.770306 21.426727 ( 0.0000, 0.0000, 0.0000) 40 O 5.148915 7.768265 21.424902 ( 0.0000, 0.0000, 0.0000) 41 O 0.003854 6.245696 25.827334 ( 0.0000, 0.0000, 0.0000) 42 O 4.388955 7.790150 24.880593 ( 0.0000, 0.0000, 0.0000) 43 O 2.007313 7.791748 24.874448 ( 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 0.001635 0.002321 21.445180 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200028 1.556993 21.369979 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199088 0.002323 24.534010 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000004 1.494620 24.801267 ( 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 0.002131 3.114114 21.469579 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200173 4.664573 21.371229 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000690 4.664984 24.782777 ( 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 0.002367 6.217297 21.469488 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200086 7.772156 21.369873 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000225 7.835388 24.802534 ( 0.0000, 0.0000, 0.0000) 69 O 2.007354 1.539473 24.872627 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198371 6.223281 24.545237 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198443 3.109985 24.545428 ( 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 iter: 1 01:27:47 -2.66 +inf -526.727558 3 1 iter: 2 01:28:40 -2.04 -2.40 -547.803478 3 1 iter: 3 01:29:34 -2.21 -1.48 -526.605128 3 1 iter: 4 01:30:27 -2.93 -2.69 -526.532486 3 1 iter: 5 01:31:20 -3.57 -2.84 -526.511026 3 1 iter: 6 01:32:14 -3.97 -3.18 -526.501093 3 1 iter: 7 01:33:08 -4.36 -3.42 -526.498337 2 1 iter: 8 01:34:01 -4.71 -3.63 -526.498413 2 1 iter: 9 01:34:54 -4.87 -3.59 -526.496381 2 1 iter: 10 01:35:48 -5.23 -3.80 -526.496157 2 1 iter: 11 01:36:41 -5.49 -3.91 -526.496848 2 1 iter: 12 01:37:34 -5.73 -3.84 -526.496418 2 1 iter: 13 01:38:28 -6.05 -4.12 -526.495932 2 1 iter: 14 01:39:22 -6.40 -4.17 -526.496085 2 1 iter: 15 01:40:15 -6.61 -4.22 -526.496211 2 1 iter: 16 01:41:09 -6.81 -4.49 -526.496108 2 1 iter: 17 01:42:03 -7.09 -4.30 -526.496243 2 1 iter: 18 01:42:57 -7.28 -4.56 -526.496317 2 1 iter: 19 01:43:50 -7.48 -4.62 -526.496257 2 1 Converged after 19 iterations. Dipole moment: (-61.206241, -44.660349, 0.031419) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +422.515079 Potential: -580.689847 External: +0.000000 XC: -391.195988 Entropy (-ST): -1.632439 Local: +23.690720 -------------------------- Free energy: -527.312476 Extrapolated: -526.496257 Dipole-layer corrected work functions: 5.677141, 5.581818 eV Fermi level: -5.62948 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.72154 0.47678 0 329 -5.69504 0.43884 0 330 -5.62635 0.32811 0 331 -5.56667 0.23197 1 328 -5.72593 0.48269 1 329 -5.63816 0.34779 1 330 -5.60967 0.30043 1 331 -5.57707 0.24794 Gap: 0.012 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00040 0.00178 -0.34106 1 O -0.00133 -0.00029 0.46244 2 O -0.44862 -0.00060 -0.66549 3 O 0.44835 -0.00060 -0.66582 4 O -0.01628 0.00688 -0.14550 5 O 0.00619 0.01035 0.58389 6 O -0.01393 0.00294 -0.01682 7 O 0.01525 0.00299 -0.01084 8 O -0.00013 -0.00193 0.14940 9 O -0.00123 -0.00098 0.12777 10 O -0.00997 0.01020 -0.00431 11 O 0.00328 -0.00178 0.00606 12 O -0.00422 0.00220 0.24295 13 O -0.09307 0.05089 -0.11785 14 O 0.00030 -0.00283 -0.33110 15 O -0.00146 0.00107 0.46051 16 O -0.45025 0.00002 -0.66512 17 O 0.45005 0.00003 -0.66546 18 O -0.02052 -0.06337 -0.11843 19 O 0.00728 0.02206 0.60657 20 O -0.00814 0.00128 -0.03203 21 O 0.00933 0.00108 -0.02655 22 O -0.00030 0.01925 0.08249 23 O -0.00407 -0.03892 0.09358 24 O -0.01312 0.00932 -0.01478 25 O 0.01725 0.00678 -0.02430 26 O 0.00630 0.02016 0.30584 27 O -0.20142 0.00028 -0.14261 28 O 0.20052 0.00624 -0.14675 29 O 0.00027 0.00607 -0.33113 30 O -0.00135 -0.00158 0.45985 31 O -0.44864 0.00058 -0.66554 32 O 0.44838 0.00059 -0.66585 33 O -0.01933 0.05218 -0.12073 34 O 0.00789 -0.00202 0.60558 35 O -0.01363 -0.00139 -0.01783 36 O 0.01484 -0.00138 -0.01208 37 O -0.00179 -0.02079 0.09731 38 O -0.01207 0.03239 0.07845 39 O -0.01455 -0.01342 -0.00916 40 O 0.00760 -0.00184 0.00094 41 O 0.00517 -0.01471 0.29599 42 O -0.09561 -0.04181 -0.11843 43 O 0.10835 -0.04243 -0.11273 44 O -0.00035 -0.00048 1.42842 45 O -0.00034 0.00036 1.43166 46 O -0.00035 -0.00107 1.43194 47 Ru 0.00013 0.00003 1.63941 48 Ru 0.00138 -0.00389 -2.37726 49 Ru 0.00434 0.00174 -0.01947 50 Ru -0.00328 0.05223 -0.22848 51 Ru 0.00168 0.00505 0.08898 52 Ru -0.00039 0.04683 0.00069 53 Ti -0.00772 0.01332 -0.19055 54 Ru 0.00857 0.03933 -0.06994 55 Ru 0.00012 -0.00047 1.64082 56 Ru 0.00123 -0.00016 -2.37510 57 Ru 0.00484 0.01705 -0.03997 58 Ru -0.00277 -0.00278 -0.19070 59 Ru 0.00022 -0.00606 0.03515 60 Ru 0.00564 0.00631 0.00636 61 Ru 0.00382 0.00126 -0.10073 62 Ru 0.00012 0.00062 1.64087 63 Ru 0.00132 0.00431 -2.37710 64 Ru 0.00443 -0.00986 -0.03995 65 Ru -0.00314 -0.05757 -0.22868 66 Ru 0.00049 0.01277 0.03826 67 Ru 0.00039 -0.04626 0.00230 68 Ru 0.00627 -0.03564 -0.07678 69 O 0.10895 0.05158 -0.10579 70 Ti 0.00030 0.04159 -0.10508 71 Ti -0.00022 -0.04739 -0.12192 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru TiO O O Ru O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199624 0.000967 20.148947 ( 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 -0.000148 0.001743 23.432220 ( 0.0000, 0.0000, 0.0000) 9 O 3.200712 0.001272 22.700830 ( 0.0000, 0.0000, 0.0000) 10 O 1.249336 1.565003 21.426836 ( 0.0000, 0.0000, 0.0000) 11 O 5.149971 1.564912 21.425596 ( 0.0000, 0.0000, 0.0000) 12 O 0.002828 0.001734 26.021447 ( 0.0000, 0.0000, 0.0000) 13 O 4.387904 1.539881 24.873971 ( 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 3.199416 3.115555 20.149749 ( 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 0.000588 3.134146 23.448195 ( 0.0000, 0.0000, 0.0000) 23 O 3.201392 3.113456 22.718384 ( 0.0000, 0.0000, 0.0000) 24 O 1.251218 4.667045 21.430825 ( 0.0000, 0.0000, 0.0000) 25 O 5.149498 4.667016 21.430079 ( 0.0000, 0.0000, 0.0000) 26 O 0.004370 3.086327 25.843923 ( 0.0000, 0.0000, 0.0000) 27 O 4.386319 4.665904 24.893312 ( 0.0000, 0.0000, 0.0000) 28 O 2.011226 4.665386 24.890443 ( 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 3.199291 6.213400 20.149548 ( 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 0.001298 6.198262 23.448610 ( 0.0000, 0.0000, 0.0000) 38 O 3.201365 6.216121 22.717929 ( 0.0000, 0.0000, 0.0000) 39 O 1.249381 7.768191 21.426507 ( 0.0000, 0.0000, 0.0000) 40 O 5.150079 7.766827 21.425175 ( 0.0000, 0.0000, 0.0000) 41 O 0.004382 6.243365 25.844456 ( 0.0000, 0.0000, 0.0000) 42 O 4.388133 7.791789 24.874882 ( 0.0000, 0.0000, 0.0000) 43 O 2.009077 7.793513 24.870029 ( 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 0.001761 0.002782 21.455766 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199943 1.558137 21.361093 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198606 0.002697 24.523483 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000253 1.497079 24.810974 ( 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 0.001985 3.115217 21.476173 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200213 4.664628 21.363960 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000867 4.665005 24.788863 ( 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 0.002172 6.216962 21.476139 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199986 7.771177 21.360792 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000453 7.833184 24.811995 ( 0.0000, 0.0000, 0.0000) 69 O 2.009143 1.538623 24.868853 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198421 6.224738 24.536646 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198455 3.108954 24.536993 ( 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 iter: 1 01:45:53 -2.06 +inf -527.047049 3 1 iter: 2 01:46:46 -1.66 -2.23 -569.657214 3 1 iter: 3 01:47:40 -1.92 -1.35 -527.495834 3 1 iter: 4 01:48:33 -2.43 -2.20 -526.549457 4 1 iter: 5 01:49:27 -3.02 -2.86 -526.533478 3 1 iter: 6 01:50:20 -3.53 -2.96 -526.518796 3 1 iter: 7 01:51:14 -4.09 -3.24 -526.519909 3 1 iter: 8 01:52:07 -4.36 -3.32 -526.544103 3 1 iter: 9 01:53:01 -4.75 -2.91 -526.526540 2 1 iter: 10 01:53:54 -4.72 -3.13 -526.519120 2 1 iter: 11 01:54:47 -4.76 -3.38 -526.514061 3 1 iter: 12 01:55:41 -4.86 -3.71 -526.513911 2 1 iter: 13 01:56:34 -5.51 -3.40 -526.513808 2 1 iter: 14 01:57:28 -5.43 -3.52 -526.519015 3 1 iter: 15 01:58:22 -5.49 -3.38 -526.513961 3 1 iter: 16 01:59:15 -6.18 -4.04 -526.514273 2 1 iter: 17 02:00:09 -6.29 -4.16 -526.514549 2 1 iter: 18 02:01:02 -6.58 -3.93 -526.514546 2 1 iter: 19 02:01:56 -6.66 -4.18 -526.514010 2 1 iter: 20 02:02:49 -6.97 -4.37 -526.514249 2 1 iter: 21 02:03:42 -7.20 -4.56 -526.514182 2 1 iter: 22 02:04:36 -7.17 -4.62 -526.514136 2 1 iter: 23 02:05:29 -7.31 -4.49 -526.514200 2 1 iter: 24 02:06:23 -7.50 -4.82 -526.514326 2 1 Converged after 24 iterations. Dipole moment: (-61.279866, -44.718482, 0.024043) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +421.700694 Potential: -580.103358 External: +0.000000 XC: -391.029907 Entropy (-ST): -1.633126 Local: +23.734807 -------------------------- Free energy: -527.330889 Extrapolated: -526.514326 Dipole-layer corrected work functions: 5.677651, 5.604707 eV Fermi level: -5.64118 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.73248 0.47575 0 329 -5.70984 0.44348 0 330 -5.64035 0.33196 0 331 -5.57468 0.22642 1 328 -5.73689 0.48170 1 329 -5.64959 0.34735 1 330 -5.62037 0.29877 1 331 -5.58499 0.24207 Gap: 0.009 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00030 0.00177 -0.34215 1 O -0.00086 -0.00036 0.44231 2 O -0.44769 -0.00053 -0.66820 3 O 0.44745 -0.00050 -0.66844 4 O -0.01270 0.00986 0.07975 5 O 0.00616 0.01223 0.63952 6 O -0.00501 0.00430 -0.02920 7 O 0.00591 0.00411 -0.02463 8 O 0.00024 0.00158 -0.02995 9 O -0.00320 0.00315 0.05627 10 O 0.01576 -0.02110 0.01994 11 O -0.02064 -0.02291 0.02781 12 O -0.00282 0.00162 0.16018 13 O -0.06300 0.07249 -0.10283 14 O 0.00029 -0.00342 -0.33338 15 O -0.00064 0.00097 0.44551 16 O -0.44921 0.00001 -0.66770 17 O 0.44905 0.00002 -0.66793 18 O -0.01039 -0.03678 0.04591 19 O 0.00673 0.02778 0.63219 20 O 0.00112 0.00102 -0.04307 21 O -0.00033 0.00085 -0.03910 22 O 0.00046 -0.00370 0.08633 23 O -0.00661 -0.03794 0.13340 24 O -0.00247 0.00748 -0.00739 25 O 0.00127 0.00583 -0.01151 26 O -0.01051 0.02359 0.13336 27 O -0.14354 0.00586 -0.16245 28 O 0.14114 0.00855 -0.17815 29 O 0.00027 0.00755 -0.33343 30 O -0.00059 -0.00150 0.44490 31 O -0.44770 0.00053 -0.66825 32 O 0.44748 0.00053 -0.66847 33 O -0.00954 0.03684 0.04928 34 O 0.00732 -0.00466 0.63027 35 O -0.00479 -0.00259 -0.02986 36 O 0.00558 -0.00242 -0.02549 37 O -0.00109 0.01220 0.09549 38 O -0.01077 0.03305 0.14800 39 O 0.01143 0.00748 0.01409 40 O -0.01643 0.01871 0.02524 41 O -0.00964 -0.01779 0.12992 42 O -0.06497 -0.06687 -0.10832 43 O 0.06443 -0.06632 -0.09837 44 O -0.00019 -0.00036 1.43165 45 O -0.00015 0.00078 1.43463 46 O -0.00017 -0.00147 1.43477 47 Ru 0.00010 -0.00001 1.63683 48 Ru 0.00092 -0.00454 -2.38982 49 Ru 0.00263 0.00232 -0.11580 50 Ru -0.00254 0.04355 -0.19799 51 Ru -0.00141 -0.00214 0.00730 52 Ru -0.00552 0.00910 0.01750 53 Ti 0.00043 0.01146 -0.11493 54 Ru 0.00690 0.01957 -0.00471 55 Ru 0.00012 -0.00080 1.63825 56 Ru 0.00073 0.00000 -2.38793 57 Ru 0.00179 0.01654 -0.12502 58 Ru -0.00233 -0.00336 -0.16933 59 Ru 0.00204 -0.01053 -0.02065 60 Ru -0.00216 0.00245 0.00330 61 Ru 0.00312 0.00098 0.00900 62 Ru 0.00013 0.00100 1.63838 63 Ru 0.00087 0.00481 -2.38969 64 Ru 0.00162 -0.01089 -0.12629 65 Ru -0.00245 -0.04984 -0.19807 66 Ru 0.00250 0.01184 -0.01646 67 Ru -0.00561 -0.01098 0.01944 68 Ru 0.00436 -0.01657 -0.01347 69 O 0.06012 0.07369 -0.09388 70 Ti 0.00218 0.01492 -0.12027 71 Ti 0.00246 -0.03787 -0.12788 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O O Ou O Ru O O ORu Ru O O Ru ORu ORu O O O O O Ru Ru O O OOu O O Ru RuO 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 3.199111 0.001235 20.143563 ( 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 0.000043 0.001748 23.439636 ( 0.0000, 0.0000, 0.0000) 9 O 3.200207 0.001301 22.698917 ( 0.0000, 0.0000, 0.0000) 10 O 1.248917 1.565792 21.427163 ( 0.0000, 0.0000, 0.0000) 11 O 5.150098 1.565195 21.426342 ( 0.0000, 0.0000, 0.0000) 12 O 0.002626 0.001823 26.028909 ( 0.0000, 0.0000, 0.0000) 13 O 4.386704 1.540912 24.868656 ( 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 3.198745 3.114716 20.145144 ( 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 0.000584 3.135434 23.452897 ( 0.0000, 0.0000, 0.0000) 23 O 3.201273 3.112313 22.716143 ( 0.0000, 0.0000, 0.0000) 24 O 1.251090 4.667571 21.430989 ( 0.0000, 0.0000, 0.0000) 25 O 5.149622 4.667405 21.429756 ( 0.0000, 0.0000, 0.0000) 26 O 0.004443 3.088185 25.855145 ( 0.0000, 0.0000, 0.0000) 27 O 4.383397 4.665909 24.885146 ( 0.0000, 0.0000, 0.0000) 28 O 2.014267 4.665591 24.882154 ( 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 3.198684 6.214046 20.144877 ( 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 0.001177 6.197090 23.453871 ( 0.0000, 0.0000, 0.0000) 38 O 3.200896 6.217134 22.715438 ( 0.0000, 0.0000, 0.0000) 39 O 1.248772 7.767310 21.426663 ( 0.0000, 0.0000, 0.0000) 40 O 5.150345 7.766503 21.425796 ( 0.0000, 0.0000, 0.0000) 41 O 0.004463 6.241848 25.855400 ( 0.0000, 0.0000, 0.0000) 42 O 4.386817 7.791300 24.869323 ( 0.0000, 0.0000, 0.0000) 43 O 2.010859 7.793078 24.865281 ( 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 0.001795 0.002971 21.460993 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199797 1.558879 21.357572 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198370 0.003095 24.517331 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000511 1.498286 24.815701 ( 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 0.001961 3.115485 21.479006 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200212 4.664713 21.361019 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001008 4.665028 24.791962 ( 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 0.002131 6.217087 21.479078 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199837 7.770481 21.357222 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000653 7.832181 24.816417 ( 0.0000, 0.0000, 0.0000) 69 O 2.010836 1.539643 24.864520 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198492 6.225833 24.531683 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198511 3.107607 24.531882 ( 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 iter: 1 02:08:27 -2.58 +inf -526.683531 3 1 iter: 2 02:09:21 -2.22 -2.51 -539.548454 3 1 iter: 3 02:10:14 -2.32 -1.58 -526.759149 2 1 iter: 4 02:11:08 -3.01 -2.42 -526.549111 3 1 iter: 5 02:12:01 -3.88 -2.91 -526.532741 3 1 iter: 6 02:12:55 -4.27 -3.24 -526.526123 3 1 iter: 7 02:13:48 -4.66 -3.46 -526.525496 2 1 iter: 8 02:14:41 -4.73 -3.52 -526.529102 3 1 iter: 9 02:15:35 -5.10 -3.37 -526.525185 3 1 iter: 10 02:16:28 -5.15 -3.49 -526.523345 2 1 iter: 11 02:17:22 -5.57 -3.66 -526.522604 2 1 iter: 12 02:18:16 -5.74 -3.60 -526.523805 3 1 iter: 13 02:19:09 -5.64 -3.89 -526.522654 2 1 iter: 14 02:20:03 -5.96 -4.21 -526.522571 2 1 iter: 15 02:20:57 -6.30 -3.96 -526.522795 2 1 iter: 16 02:21:50 -6.63 -4.31 -526.522991 2 1 iter: 17 02:22:43 -6.76 -4.40 -526.522725 2 1 iter: 18 02:23:37 -6.99 -4.31 -526.522983 2 1 iter: 19 02:24:30 -7.15 -4.36 -526.523066 2 1 iter: 20 02:25:24 -7.43 -4.61 -526.523022 2 1 Converged after 20 iterations. Dipole moment: (-61.300495, -44.783722, 0.017378) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +421.275384 Potential: -579.788127 External: +0.000000 XC: -390.953771 Entropy (-ST): -1.633617 Local: +23.760301 -------------------------- Free energy: -527.339830 Extrapolated: -526.523022 Dipole-layer corrected work functions: 5.677216, 5.624493 eV Fermi level: -5.65085 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.74195 0.47547 0 329 -5.72071 0.44525 0 330 -5.65096 0.33351 0 331 -5.58154 0.22222 1 328 -5.74642 0.48151 1 329 -5.65912 0.34711 1 330 -5.62955 0.29796 1 331 -5.59279 0.23918 No gap Forces in eV/Ang: 0 O 0.00023 0.00166 -0.34403 1 O -0.00051 -0.00030 0.43416 2 O -0.44753 -0.00048 -0.66687 3 O 0.44730 -0.00044 -0.66704 4 O -0.00306 0.00484 0.12891 5 O 0.00588 0.01296 0.66623 6 O -0.00167 0.00460 -0.03730 7 O 0.00226 0.00425 -0.03418 8 O 0.00212 0.00653 -0.08378 9 O -0.00399 0.00383 -0.03905 10 O 0.02326 -0.03353 0.02896 11 O -0.02526 -0.02756 0.03271 12 O 0.00137 0.00338 0.07837 13 O -0.00431 0.05919 -0.07243 14 O 0.00028 -0.00310 -0.33494 15 O -0.00010 0.00063 0.44009 16 O -0.44898 -0.00002 -0.66634 17 O 0.44884 -0.00001 -0.66650 18 O 0.00194 -0.01238 0.09400 19 O 0.00621 0.03001 0.64433 20 O 0.00382 0.00081 -0.04817 21 O -0.00333 0.00072 -0.04561 22 O 0.00131 -0.01893 0.08002 23 O -0.00681 -0.02163 0.05830 24 O 0.00085 0.00488 -0.00310 25 O -0.00649 0.00417 -0.00347 26 O -0.01657 0.03856 0.03088 27 O -0.03169 0.00192 -0.16177 28 O 0.03191 0.00208 -0.16250 29 O 0.00026 0.00772 -0.33495 30 O -0.00010 -0.00121 0.43968 31 O -0.44754 0.00052 -0.66691 32 O 0.44734 0.00051 -0.66708 33 O 0.00185 0.01789 0.09132 34 O 0.00673 -0.00543 0.64123 35 O -0.00162 -0.00262 -0.03744 36 O 0.00211 -0.00236 -0.03447 37 O -0.00204 0.03649 0.08354 38 O -0.00764 0.02102 0.07908 39 O 0.02160 0.02053 0.02569 40 O -0.02400 0.02634 0.03276 41 O -0.01461 -0.01738 0.02816 42 O -0.00787 -0.05627 -0.07579 43 O -0.00273 -0.05802 -0.06220 44 O -0.00009 -0.00026 1.43255 45 O -0.00002 0.00061 1.43505 46 O -0.00004 -0.00142 1.43506 47 Ru 0.00010 0.00001 1.64072 48 Ru 0.00060 -0.00430 -2.39269 49 Ru 0.00161 0.00293 -0.16312 50 Ru -0.00219 0.03859 -0.18419 51 Ru -0.00315 -0.00523 -0.03576 52 Ru -0.00661 -0.02360 0.01959 53 Ti 0.00627 0.00465 -0.05014 54 Ru 0.00378 0.01436 0.05694 55 Ru 0.00013 -0.00104 1.64200 56 Ru 0.00038 0.00009 -2.39112 57 Ru 0.00013 0.01530 -0.16944 58 Ru -0.00229 -0.00362 -0.15918 59 Ru 0.00035 -0.00911 -0.03499 60 Ru -0.00593 -0.00124 -0.00057 61 Ru 0.00140 0.00228 0.09312 62 Ru 0.00013 0.00123 1.64218 63 Ru 0.00055 0.00448 -2.39254 64 Ru 0.00012 -0.01028 -0.17149 65 Ru -0.00215 -0.04521 -0.18417 66 Ru -0.00009 0.00690 -0.03080 67 Ru -0.00725 0.02427 0.02079 68 Ru 0.00241 -0.01095 0.04996 69 O -0.01010 0.06464 -0.06124 70 Ti 0.00246 -0.01362 -0.08000 71 Ti 0.00283 -0.00976 -0.08169 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O O Ou O Ru O O ORu Ru O O Ru ORu ORu O O O O O Ru Ru O O OOu O O Ru RuO 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 3.198652 0.001525 20.139899 ( 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 0.000327 0.001919 23.446363 ( 0.0000, 0.0000, 0.0000) 9 O 3.199585 0.001401 22.694292 ( 0.0000, 0.0000, 0.0000) 10 O 1.248856 1.566105 21.428054 ( 0.0000, 0.0000, 0.0000) 11 O 5.149846 1.565129 21.427691 ( 0.0000, 0.0000, 0.0000) 12 O 0.002480 0.001994 26.037624 ( 0.0000, 0.0000, 0.0000) 13 O 4.385468 1.542681 24.862780 ( 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 3.198209 3.114026 20.141756 ( 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 0.000610 3.136472 23.459307 ( 0.0000, 0.0000, 0.0000) 23 O 3.201045 3.110949 22.712969 ( 0.0000, 0.0000, 0.0000) 24 O 1.251041 4.668199 21.431244 ( 0.0000, 0.0000, 0.0000) 25 O 5.149520 4.667881 21.429515 ( 0.0000, 0.0000, 0.0000) 26 O 0.004218 3.090980 25.867114 ( 0.0000, 0.0000, 0.0000) 27 O 4.380334 4.665889 24.874363 ( 0.0000, 0.0000, 0.0000) 28 O 2.017509 4.665748 24.871442 ( 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 3.198205 6.214679 20.141304 ( 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 0.000999 6.196552 23.460868 ( 0.0000, 0.0000, 0.0000) 38 O 3.200327 6.218393 22.712395 ( 0.0000, 0.0000, 0.0000) 39 O 1.248517 7.766746 21.427364 ( 0.0000, 0.0000, 0.0000) 40 O 5.150219 7.766562 21.427048 ( 0.0000, 0.0000, 0.0000) 41 O 0.004294 6.239935 25.867035 ( 0.0000, 0.0000, 0.0000) 42 O 4.385386 7.790137 24.863149 ( 0.0000, 0.0000, 0.0000) 43 O 2.012518 7.791931 24.860293 ( 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 0.001766 0.003069 21.465945 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199526 1.559022 21.353635 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198275 0.003497 24.509693 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000808 1.499944 24.822304 ( 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 0.001906 3.115725 21.481632 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200061 4.664733 21.357102 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001163 4.665096 24.797468 ( 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 0.002036 6.217223 21.481883 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199543 7.770440 21.353227 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000877 7.830797 24.822618 ( 0.0000, 0.0000, 0.0000) 69 O 2.012257 1.541524 24.859955 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198606 6.226372 24.524666 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198614 3.106471 24.524857 ( 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 iter: 1 02:27:29 -2.45 +inf -526.550457 3 1 iter: 2 02:28:23 -2.84 -2.86 -528.242555 4 1 iter: 3 02:29:17 -2.99 -2.04 -526.815777 3 1 iter: 4 02:30:11 -3.71 -2.35 -526.562529 3 1 iter: 5 02:31:04 -4.24 -2.76 -526.530658 3 1 iter: 6 02:31:58 -4.76 -3.46 -526.529880 2 1 iter: 7 02:32:52 -4.97 -3.45 -526.532775 3 1 iter: 8 02:33:45 -5.16 -3.48 -526.534901 2 1 iter: 9 02:34:39 -5.19 -3.31 -526.530050 2 1 iter: 10 02:35:32 -5.19 -3.38 -526.529748 2 1 iter: 11 02:36:26 -5.34 -3.65 -526.528688 2 1 iter: 12 02:37:19 -5.67 -3.79 -526.529391 2 1 iter: 13 02:38:12 -6.01 -3.91 -526.528225 2 1 iter: 14 02:39:06 -6.28 -3.98 -526.528659 2 1 iter: 15 02:39:59 -6.28 -3.99 -526.528903 2 1 iter: 16 02:40:53 -6.59 -4.30 -526.528655 2 1 iter: 17 02:41:46 -6.82 -4.23 -526.528781 2 1 iter: 18 02:42:40 -7.16 -4.38 -526.528995 2 1 iter: 19 02:43:33 -7.25 -4.56 -526.528831 2 1 iter: 20 02:44:27 -7.14 -4.57 -526.528921 2 1 iter: 21 02:45:20 -7.12 -4.34 -526.529109 2 1 iter: 22 02:46:13 -7.91 -4.77 -526.529029 2 1 Converged after 22 iterations. Dipole moment: (-61.295788, -44.872162, 0.011834) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +421.099673 Potential: -579.690403 External: +0.000000 XC: -390.904146 Entropy (-ST): -1.632674 Local: +23.782185 -------------------------- Free energy: -527.345366 Extrapolated: -526.529029 Dipole-layer corrected work functions: 5.676813, 5.640911 eV Fermi level: -5.65886 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.75005 0.47559 0 329 -5.73130 0.44905 0 330 -5.65988 0.33503 0 331 -5.58527 0.21592 1 328 -5.75438 0.48143 1 329 -5.66736 0.34748 1 330 -5.63760 0.29804 1 331 -5.59693 0.23329 No gap Forces in eV/Ang: 0 O 0.00016 0.00144 -0.34402 1 O -0.00026 -0.00036 0.42691 2 O -0.44699 -0.00027 -0.66676 3 O 0.44679 -0.00025 -0.66687 4 O -0.00039 -0.00201 0.14287 5 O 0.00551 0.01300 0.68628 6 O 0.00115 0.00455 -0.04104 7 O -0.00081 0.00417 -0.03886 8 O 0.00170 0.00615 -0.06757 9 O -0.00775 0.00283 -0.08618 10 O 0.01875 -0.03602 0.03024 11 O -0.01815 -0.02544 0.03119 12 O -0.00213 0.00816 0.03883 13 O 0.05573 0.03952 -0.05046 14 O 0.00025 -0.00201 -0.33560 15 O 0.00028 0.00069 0.43448 16 O -0.44837 0.00003 -0.66621 17 O 0.44826 0.00004 -0.66630 18 O 0.00669 -0.00562 0.10526 19 O 0.00599 0.03076 0.65775 20 O 0.00606 0.00068 -0.05049 21 O -0.00576 0.00064 -0.04881 22 O 0.00178 -0.02203 0.06261 23 O -0.00666 -0.00894 -0.01382 24 O -0.00179 0.00251 0.00145 25 O -0.00698 0.00260 0.00453 26 O -0.00244 0.02427 -0.04581 27 O 0.06587 -0.00615 -0.11249 28 O -0.07187 -0.00366 -0.10045 29 O 0.00024 0.00702 -0.33565 30 O 0.00025 -0.00117 0.43399 31 O -0.44700 0.00027 -0.66679 32 O 0.44682 0.00026 -0.66690 33 O 0.00594 0.01367 0.10526 34 O 0.00637 -0.00490 0.65333 35 O 0.00114 -0.00226 -0.04095 36 O -0.00087 -0.00202 -0.03887 37 O -0.00012 0.04511 0.04554 38 O -0.00363 0.01067 0.00257 39 O 0.02008 0.02493 0.03073 40 O -0.01979 0.02667 0.03317 41 O -0.00233 -0.00866 -0.04414 42 O 0.05411 -0.03860 -0.04996 43 O -0.06284 -0.03709 -0.04284 44 O -0.00002 -0.00032 1.43618 45 O 0.00005 0.00084 1.43841 46 O 0.00005 -0.00167 1.43830 47 Ru 0.00009 -0.00012 1.64048 48 Ru 0.00034 -0.00409 -2.39277 49 Ru 0.00062 0.00361 -0.19449 50 Ru -0.00164 0.03288 -0.17079 51 Ru -0.00533 -0.00508 -0.05956 52 Ru -0.00498 -0.02318 0.04145 53 Ti 0.00780 -0.00638 0.00692 54 Ru -0.00095 -0.00408 0.07340 55 Ru 0.00013 -0.00075 1.64190 56 Ru 0.00013 0.00025 -2.39209 57 Ru -0.00138 0.01411 -0.20030 58 Ru -0.00215 -0.00354 -0.14885 59 Ru -0.00098 -0.01053 -0.02563 60 Ru -0.00738 0.00089 0.03308 61 Ru -0.00025 0.00716 0.10345 62 Ru 0.00014 0.00107 1.64215 63 Ru 0.00031 0.00409 -2.39281 64 Ru -0.00126 -0.00941 -0.20367 65 Ru -0.00165 -0.03985 -0.17054 66 Ru -0.00183 0.00725 -0.02402 67 Ru -0.00598 0.02434 0.04271 68 Ru -0.00058 0.01295 0.06721 69 O -0.07202 0.04465 -0.03883 70 Ti 0.00147 -0.03620 -0.02410 71 Ti 0.00255 0.01854 -0.02193 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O O Ou O Ru O O ORu Ru O O Ru ORu ORu O O O O O Ru Ru O O OOu O O Ru RuO 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 3.198469 0.001617 20.141183 ( 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 0.000435 0.002096 23.447538 ( 0.0000, 0.0000, 0.0000) 9 O 3.199218 0.001489 22.691822 ( 0.0000, 0.0000, 0.0000) 10 O 1.249198 1.565468 21.428936 ( 0.0000, 0.0000, 0.0000) 11 O 5.149395 1.564549 21.428772 ( 0.0000, 0.0000, 0.0000) 12 O 0.002378 0.002218 26.042378 ( 0.0000, 0.0000, 0.0000) 13 O 4.385332 1.544326 24.859598 ( 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 3.198116 3.113425 20.142406 ( 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 0.000650 3.136425 23.462887 ( 0.0000, 0.0000, 0.0000) 23 O 3.200818 3.110151 22.711871 ( 0.0000, 0.0000, 0.0000) 24 O 1.250932 4.668478 21.431277 ( 0.0000, 0.0000, 0.0000) 25 O 5.149432 4.668106 21.429435 ( 0.0000, 0.0000, 0.0000) 26 O 0.004100 3.092361 25.871255 ( 0.0000, 0.0000, 0.0000) 27 O 4.379122 4.665769 24.868320 ( 0.0000, 0.0000, 0.0000) 28 O 2.018643 4.665753 24.865623 ( 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 3.198123 6.215395 20.141885 ( 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 0.000935 6.197211 23.464353 ( 0.0000, 0.0000, 0.0000) 38 O 3.200019 6.219188 22.711636 ( 0.0000, 0.0000, 0.0000) 39 O 1.248807 7.767051 21.428174 ( 0.0000, 0.0000, 0.0000) 40 O 5.149793 7.767141 21.428115 ( 0.0000, 0.0000, 0.0000) 41 O 0.004200 6.239161 25.871090 ( 0.0000, 0.0000, 0.0000) 42 O 4.385151 7.788720 24.859869 ( 0.0000, 0.0000, 0.0000) 43 O 2.012697 7.790541 24.857549 ( 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 0.001654 0.003009 21.466503 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199336 1.558838 21.353536 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198376 0.003539 24.506764 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000921 1.500499 24.824915 ( 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 0.001876 3.115523 21.481976 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199884 4.664782 21.356545 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001220 4.665256 24.800205 ( 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 0.001977 6.217493 21.482332 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199330 7.770682 21.353138 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000958 7.830518 24.824949 ( 0.0000, 0.0000, 0.0000) 69 O 2.012174 1.543314 24.857447 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198671 6.225961 24.522220 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198696 3.106291 24.522361 ( 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 iter: 1 02:48:20 -3.21 +inf -526.550290 3 1 iter: 2 02:49:14 -2.99 -2.89 -528.913624 3 1 iter: 3 02:50:07 -3.10 -1.95 -526.593903 3 1 iter: 4 02:51:01 -3.89 -2.67 -526.535566 3 1 iter: 5 02:51:54 -4.76 -3.20 -526.533859 3 1 iter: 6 02:52:47 -5.10 -3.76 -526.531528 2 1 iter: 7 02:53:41 -5.60 -3.59 -526.532363 2 1 iter: 8 02:54:34 -5.47 -3.77 -526.535565 3 1 iter: 9 02:55:28 -5.97 -3.52 -526.534566 2 1 iter: 10 02:56:22 -5.87 -3.64 -526.532701 2 1 iter: 11 02:57:15 -5.85 -3.87 -526.531802 2 1 iter: 12 02:58:09 -6.22 -4.21 -526.531984 2 1 iter: 13 02:59:03 -6.51 -4.15 -526.531367 2 1 iter: 14 02:59:56 -6.79 -4.25 -526.531737 2 1 iter: 15 03:00:50 -6.90 -4.58 -526.531675 2 1 iter: 16 03:01:43 -7.15 -4.58 -526.531628 2 1 iter: 17 03:02:36 -7.58 -4.62 -526.531676 2 1 Converged after 17 iterations. Dipole moment: (-61.283783, -44.918573, 0.010497) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +420.993762 Potential: -579.612080 External: +0.000000 XC: -390.885462 Entropy (-ST): -1.631868 Local: +23.788038 -------------------------- Free energy: -527.347610 Extrapolated: -526.531676 Dipole-layer corrected work functions: 5.677266, 5.645419 eV Fermi level: -5.66134 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.75199 0.47485 0 329 -5.73542 0.45144 0 330 -5.66209 0.33458 0 331 -5.58631 0.21384 1 328 -5.75652 0.48098 1 329 -5.66963 0.34714 1 330 -5.64018 0.29820 1 331 -5.59869 0.23220 No gap Forces in eV/Ang: 0 O 0.00014 0.00136 -0.34585 1 O -0.00018 -0.00028 0.42808 2 O -0.44755 -0.00029 -0.66656 3 O 0.44737 -0.00028 -0.66665 4 O 0.00056 -0.00341 0.10977 5 O 0.00485 0.01242 0.69358 6 O 0.00020 0.00373 -0.04072 7 O 0.00010 0.00347 -0.03911 8 O 0.00101 0.00507 -0.05397 9 O -0.00585 0.00180 -0.06860 10 O 0.00554 -0.02671 0.02153 11 O -0.00492 -0.01610 0.02019 12 O -0.00925 0.00642 0.03132 13 O 0.07123 0.00904 -0.02322 14 O 0.00023 -0.00162 -0.33669 15 O 0.00028 0.00037 0.43560 16 O -0.44892 -0.00000 -0.66609 17 O 0.44881 0.00001 -0.66616 18 O 0.00705 0.00535 0.08992 19 O 0.00573 0.02821 0.66495 20 O 0.00425 0.00062 -0.04926 21 O -0.00396 0.00059 -0.04786 22 O 0.00206 -0.01981 0.02825 23 O -0.00598 0.00022 -0.04567 24 O -0.00740 -0.00007 0.00287 25 O -0.00256 0.00077 0.00791 26 O -0.00489 0.01174 -0.06351 27 O 0.11702 -0.00471 -0.04245 28 O -0.12664 -0.00320 -0.02432 29 O 0.00022 0.00656 -0.33675 30 O 0.00025 -0.00088 0.43513 31 O -0.44757 0.00032 -0.66659 32 O 0.44741 0.00031 -0.66668 33 O 0.00662 0.00245 0.09086 34 O 0.00580 -0.00227 0.65951 35 O 0.00017 -0.00125 -0.04063 36 O 0.00010 -0.00109 -0.03913 37 O 0.00146 0.04240 0.01188 38 O -0.00118 0.00118 -0.03557 39 O 0.00895 0.02187 0.02355 40 O -0.00855 0.02053 0.02227 41 O -0.00524 -0.00074 -0.06493 42 O 0.07108 -0.01400 -0.02786 43 O -0.07705 -0.01214 -0.02427 44 O -0.00002 -0.00029 1.43210 45 O 0.00005 0.00047 1.43405 46 O 0.00006 -0.00141 1.43393 47 Ru 0.00008 -0.00009 1.64183 48 Ru 0.00027 -0.00385 -2.39539 49 Ru 0.00053 0.00366 -0.18492 50 Ru -0.00155 0.03256 -0.17018 51 Ru -0.00405 -0.00253 -0.04959 52 Ru -0.00205 -0.01223 0.03506 53 Ti 0.00489 -0.00954 0.03754 54 Ru -0.00273 -0.02664 0.08457 55 Ru 0.00013 -0.00083 1.64319 56 Ru 0.00011 0.00017 -2.39496 57 Ru -0.00128 0.01336 -0.19652 58 Ru -0.00227 -0.00348 -0.14795 59 Ru -0.00234 -0.00926 -0.00330 60 Ru -0.00483 0.00131 0.03813 61 Ru -0.00091 0.00815 0.08983 62 Ru 0.00014 0.00112 1.64347 63 Ru 0.00025 0.00393 -2.39540 64 Ru -0.00112 -0.00840 -0.20044 65 Ru -0.00161 -0.03942 -0.16991 66 Ru -0.00422 0.00771 -0.00512 67 Ru -0.00269 0.01371 0.03637 68 Ru -0.00101 0.04068 0.08153 69 O -0.08066 0.01159 -0.01569 70 Ti -0.00008 -0.03205 0.00421 71 Ti 0.00068 0.02297 0.00361 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O O Ou O Ru O O ORu Ru O O Ru ORu ORu O O O O O Ru Ru O O OOu O O Ru RuO 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 3.198448 0.001596 20.146127 ( 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 0.000456 0.002325 23.444960 ( 0.0000, 0.0000, 0.0000) 9 O 3.198998 0.001592 22.690090 ( 0.0000, 0.0000, 0.0000) 10 O 1.249725 1.564132 21.429945 ( 0.0000, 0.0000, 0.0000) 11 O 5.148864 1.563605 21.429807 ( 0.0000, 0.0000, 0.0000) 12 O 0.002150 0.002481 26.045582 ( 0.0000, 0.0000, 0.0000) 13 O 4.385961 1.545799 24.858196 ( 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 3.198331 3.113059 20.146117 ( 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 0.000722 3.135605 23.464936 ( 0.0000, 0.0000, 0.0000) 23 O 3.200534 3.109670 22.711533 ( 0.0000, 0.0000, 0.0000) 24 O 1.250687 4.668546 21.431220 ( 0.0000, 0.0000, 0.0000) 25 O 5.149354 4.668187 21.429542 ( 0.0000, 0.0000, 0.0000) 26 O 0.003836 3.093005 25.870698 ( 0.0000, 0.0000, 0.0000) 27 O 4.379582 4.665632 24.865264 ( 0.0000, 0.0000, 0.0000) 28 O 2.017865 4.665686 24.863040 ( 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 3.198327 6.216043 20.145604 ( 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 0.000954 6.198907 23.465906 ( 0.0000, 0.0000, 0.0000) 38 O 3.199855 6.219706 22.711867 ( 0.0000, 0.0000, 0.0000) 39 O 1.249402 7.768017 21.429192 ( 0.0000, 0.0000, 0.0000) 40 O 5.149188 7.768158 21.429196 ( 0.0000, 0.0000, 0.0000) 41 O 0.003951 6.239072 25.870501 ( 0.0000, 0.0000, 0.0000) 42 O 4.385742 7.787145 24.858340 ( 0.0000, 0.0000, 0.0000) 43 O 2.011829 7.789002 24.856246 ( 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 0.001481 0.002854 21.464336 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199189 1.558462 21.355637 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198601 0.003318 24.506467 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000917 1.500121 24.825963 ( 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 0.001826 3.115014 21.481165 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199671 4.664844 21.357824 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001217 4.665526 24.801908 ( 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 0.001876 6.217908 21.481548 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199158 7.771106 21.355296 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000962 7.831331 24.825792 ( 0.0000, 0.0000, 0.0000) 69 O 2.011072 1.544950 24.856386 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198694 6.224812 24.521875 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198751 3.106805 24.521930 ( 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 iter: 1 03:04:39 -3.28 +inf -526.921884 3 1 iter: 2 03:05:34 -1.94 -2.31 -557.564735 4 1 iter: 3 03:06:28 -2.15 -1.41 -526.651897 4 1 iter: 4 03:07:22 -2.82 -2.58 -526.563853 3 1 iter: 5 03:08:16 -3.56 -2.94 -526.550279 3 1 iter: 6 03:09:10 -3.88 -2.92 -526.538304 3 1 iter: 7 03:10:04 -4.04 -3.21 -526.535397 2 1 iter: 8 03:10:57 -4.45 -3.81 -526.535622 2 1 iter: 9 03:11:51 -4.67 -3.86 -526.537689 2 1 iter: 10 03:12:45 -5.14 -3.59 -526.536041 2 1 iter: 11 03:13:39 -5.39 -3.93 -526.534785 2 1 iter: 12 03:14:32 -5.48 -3.96 -526.536166 2 1 iter: 13 03:15:26 -5.75 -4.02 -526.535485 2 1 iter: 14 03:16:20 -5.95 -4.35 -526.535163 2 1 iter: 15 03:17:14 -6.16 -4.13 -526.535647 2 1 iter: 16 03:18:08 -6.39 -4.20 -526.535429 2 1 iter: 17 03:19:01 -6.55 -4.52 -526.535278 2 1 iter: 18 03:19:55 -6.85 -4.58 -526.535336 2 1 iter: 19 03:20:49 -7.04 -4.50 -526.535333 2 1 iter: 20 03:21:42 -7.15 -4.76 -526.535283 2 1 iter: 21 03:22:36 -7.34 -4.66 -526.535465 2 1 iter: 22 03:23:30 -7.56 -4.97 -526.535382 2 1 Converged after 22 iterations. Dipole moment: (-61.236343, -44.942771, 0.012491) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +420.953597 Potential: -579.572312 External: +0.000000 XC: -390.885764 Entropy (-ST): -1.629483 Local: +23.783838 -------------------------- Free energy: -527.350124 Extrapolated: -526.535382 Dipole-layer corrected work functions: 5.677066, 5.639169 eV Fermi level: -5.65812 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.74919 0.47544 0 329 -5.73264 0.45209 0 330 -5.65797 0.33309 0 331 -5.58236 0.21278 1 328 -5.75379 0.48164 1 329 -5.66690 0.34797 1 330 -5.63765 0.29935 1 331 -5.59462 0.23092 Gap: 0.009 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 0.00136 -0.34548 1 O -0.00020 -0.00026 0.43391 2 O -0.44721 -0.00042 -0.66668 3 O 0.44704 -0.00042 -0.66677 4 O -0.00055 0.00044 0.04097 5 O 0.00440 0.01145 0.68681 6 O -0.00295 0.00275 -0.03698 7 O 0.00328 0.00264 -0.03517 8 O 0.00061 0.00426 -0.01873 9 O -0.00376 -0.00037 -0.00182 10 O -0.00718 -0.00846 0.01021 11 O 0.00729 -0.00270 0.00778 12 O -0.01116 0.00347 0.02750 13 O 0.04897 -0.01901 -0.01834 14 O 0.00019 -0.00109 -0.33573 15 O 0.00003 0.00017 0.43995 16 O -0.44861 0.00001 -0.66631 17 O 0.44850 0.00002 -0.66638 18 O 0.00310 0.01381 0.03971 19 O 0.00566 0.02523 0.66693 20 O 0.00091 0.00074 -0.04532 21 O -0.00052 0.00073 -0.04358 22 O 0.00187 -0.01227 0.00024 23 O -0.00527 0.00944 -0.03131 24 O -0.01305 -0.00075 0.00460 25 O 0.00483 -0.00030 0.00997 26 O -0.00469 -0.00327 -0.03885 27 O 0.10944 -0.00467 -0.00942 28 O -0.11405 -0.00452 0.00254 29 O 0.00019 0.00568 -0.33577 30 O 0.00003 -0.00065 0.43945 31 O -0.44725 0.00042 -0.66672 32 O 0.44710 0.00043 -0.66681 33 O 0.00350 -0.00780 0.04211 34 O 0.00555 0.00002 0.66094 35 O -0.00287 -0.00028 -0.03716 36 O 0.00319 -0.00024 -0.03543 37 O 0.00178 0.03234 -0.00807 38 O -0.00106 -0.00976 -0.03190 39 O -0.00344 0.01196 0.01236 40 O 0.00357 0.01064 0.00917 41 O -0.00446 0.01377 -0.04128 42 O 0.05216 0.00863 -0.02447 43 O -0.05660 0.00826 -0.02143 44 O -0.00006 -0.00036 1.43412 45 O 0.00001 -0.00004 1.43601 46 O 0.00001 -0.00091 1.43595 47 Ru 0.00008 -0.00009 1.64000 48 Ru 0.00033 -0.00359 -2.39012 49 Ru 0.00046 0.00342 -0.14575 50 Ru -0.00149 0.03493 -0.17529 51 Ru -0.00132 0.00118 -0.01134 52 Ru 0.00001 -0.00121 0.03433 53 Ti -0.00028 -0.00936 0.02201 54 Ru -0.00185 -0.02911 0.05016 55 Ru 0.00013 -0.00088 1.64133 56 Ru 0.00022 0.00006 -2.38972 57 Ru -0.00041 0.01234 -0.16512 58 Ru -0.00229 -0.00314 -0.14907 59 Ru -0.00262 -0.00442 0.02463 60 Ru -0.00182 0.00219 0.04829 61 Ru -0.00118 0.00690 0.02514 62 Ru 0.00013 0.00115 1.64158 63 Ru 0.00032 0.00376 -2.39015 64 Ru -0.00038 -0.00660 -0.16870 65 Ru -0.00152 -0.04159 -0.17505 66 Ru -0.00371 0.00680 0.02056 67 Ru -0.00021 0.00203 0.03607 68 Ru -0.00021 0.04551 0.04883 69 O -0.05026 -0.01773 -0.01352 70 Ti -0.00276 -0.01781 -0.00191 71 Ti -0.00260 0.01406 -0.00629 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O O Ou O Ru O O ORu Ru O O Ru ORu ORu O O O O O Ru Ru O O OOu O O Ru RuO 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 3.198465 0.001606 20.151118 ( 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 0.000436 0.002566 23.441565 ( 0.0000, 0.0000, 0.0000) 9 O 3.198862 0.001646 22.690118 ( 0.0000, 0.0000, 0.0000) 10 O 1.250030 1.562892 21.430779 ( 0.0000, 0.0000, 0.0000) 11 O 5.148594 1.562804 21.430562 ( 0.0000, 0.0000, 0.0000) 12 O 0.001813 0.002709 26.047875 ( 0.0000, 0.0000, 0.0000) 13 O 4.386767 1.546480 24.857448 ( 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 3.198593 3.113024 20.150072 ( 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 0.000806 3.134596 23.465689 ( 0.0000, 0.0000, 0.0000) 23 O 3.200235 3.109581 22.711634 ( 0.0000, 0.0000, 0.0000) 24 O 1.250226 4.668508 21.431177 ( 0.0000, 0.0000, 0.0000) 25 O 5.149460 4.668180 21.429799 ( 0.0000, 0.0000, 0.0000) 26 O 0.003534 3.093005 25.868460 ( 0.0000, 0.0000, 0.0000) 27 O 4.381190 4.665459 24.864008 ( 0.0000, 0.0000, 0.0000) 28 O 2.015947 4.665535 24.862260 ( 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 3.198585 6.216402 20.149635 ( 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 0.001020 6.200895 23.466137 ( 0.0000, 0.0000, 0.0000) 38 O 3.199751 6.219820 22.712372 ( 0.0000, 0.0000, 0.0000) 39 O 1.249842 7.769067 21.430080 ( 0.0000, 0.0000, 0.0000) 40 O 5.148791 7.769161 21.430013 ( 0.0000, 0.0000, 0.0000) 41 O 0.003670 6.239623 25.868237 ( 0.0000, 0.0000, 0.0000) 42 O 4.386619 7.786088 24.857424 ( 0.0000, 0.0000, 0.0000) 43 O 2.010607 7.787931 24.855409 ( 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 0.001340 0.002745 21.461832 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199106 1.558175 21.358757 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198764 0.002959 24.507352 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000874 1.499219 24.825846 ( 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 0.001757 3.114479 21.480546 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199505 4.664935 21.360316 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001179 4.665834 24.801961 ( 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 0.001764 6.218370 21.480864 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199058 7.771428 21.358508 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000948 7.832824 24.825535 ( 0.0000, 0.0000, 0.0000) 69 O 2.009860 1.545781 24.855790 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198634 6.223613 24.522635 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198716 3.107467 24.522495 ( 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 iter: 1 03:25:36 -3.32 +inf -526.631875 3 1 iter: 2 03:26:30 -2.52 -2.63 -534.753434 4 1 iter: 3 03:27:23 -2.74 -1.67 -526.556258 4 1 iter: 4 03:28:17 -3.40 -2.91 -526.544460 3 1 iter: 5 03:29:11 -3.99 -3.22 -526.537144 3 1 iter: 6 03:30:04 -4.34 -3.46 -526.538198 3 1 iter: 7 03:30:58 -4.86 -3.86 -526.537747 2 1 iter: 8 03:31:52 -5.10 -3.88 -526.538167 2 1 iter: 9 03:32:45 -5.39 -3.99 -526.538433 2 1 iter: 10 03:33:39 -5.84 -3.87 -526.537762 2 1 iter: 11 03:34:33 -5.89 -3.81 -526.537169 2 1 iter: 12 03:35:26 -6.17 -4.00 -526.537831 2 1 iter: 13 03:36:20 -6.28 -4.39 -526.537683 2 1 iter: 14 03:37:13 -6.65 -4.50 -526.537566 2 1 iter: 15 03:38:06 -6.80 -4.39 -526.537705 2 1 iter: 16 03:39:00 -7.13 -4.58 -526.537729 2 1 iter: 17 03:39:53 -7.37 -4.70 -526.537603 2 1 iter: 18 03:40:47 -7.40 -4.68 -526.537693 2 1 Converged after 18 iterations. Dipole moment: (-61.176127, -44.957229, 0.014538) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +420.940710 Potential: -579.554770 External: +0.000000 XC: -390.889120 Entropy (-ST): -1.627336 Local: +23.779155 -------------------------- Free energy: -527.351361 Extrapolated: -526.537693 Dipole-layer corrected work functions: 5.677321, 5.633215 eV Fermi level: -5.65527 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.74631 0.47539 0 329 -5.72990 0.45226 0 330 -5.65423 0.33160 0 331 -5.57956 0.21286 1 328 -5.75116 0.48194 1 329 -5.66414 0.34811 1 330 -5.63524 0.30006 1 331 -5.59202 0.23129 Gap: 0.010 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00018 0.00141 -0.34525 1 O -0.00022 -0.00022 0.44042 2 O -0.44806 -0.00036 -0.66626 3 O 0.44791 -0.00038 -0.66637 4 O -0.00351 -0.00208 -0.01797 5 O 0.00394 0.01065 0.67684 6 O -0.00641 0.00181 -0.03070 7 O 0.00680 0.00199 -0.02863 8 O 0.00069 0.00415 0.00973 9 O -0.00227 -0.00068 0.04658 10 O -0.01577 0.01045 0.00098 11 O 0.01447 0.00989 -0.00083 12 O -0.00977 0.00054 0.02134 13 O 0.01624 -0.03542 -0.01463 14 O 0.00018 -0.00065 -0.33531 15 O -0.00023 0.00041 0.44525 16 O -0.44947 0.00000 -0.66586 17 O 0.44936 0.00001 -0.66595 18 O -0.00306 0.00786 -0.00074 19 O 0.00565 0.02117 0.66718 20 O -0.00278 0.00094 -0.04000 21 O 0.00329 0.00092 -0.03771 22 O 0.00125 -0.00318 -0.01895 23 O -0.00476 0.01355 -0.00421 24 O -0.01604 -0.00036 0.01069 25 O 0.01013 -0.00044 0.01597 26 O -0.00427 -0.01242 -0.00150 27 O 0.05727 -0.00416 -0.00049 28 O -0.06075 -0.00438 0.00884 29 O 0.00019 0.00488 -0.33534 30 O -0.00021 -0.00088 0.44485 31 O -0.44810 0.00036 -0.66629 32 O 0.44796 0.00037 -0.66640 33 O -0.00257 -0.00781 0.00586 34 O 0.00525 0.00352 0.66094 35 O -0.00619 0.00068 -0.03113 36 O 0.00661 0.00049 -0.02912 37 O 0.00096 0.01759 -0.01828 38 O -0.00172 -0.01531 -0.01103 39 O -0.01310 0.00106 0.00271 40 O 0.01187 0.00070 -0.00072 41 O -0.00339 0.02491 -0.00491 42 O 0.01902 0.02507 -0.01874 43 O -0.02155 0.02280 -0.01534 44 O -0.00009 -0.00041 1.43199 45 O -0.00004 -0.00002 1.43375 46 O -0.00003 -0.00097 1.43375 47 Ru 0.00008 -0.00005 1.64019 48 Ru 0.00041 -0.00308 -2.38732 49 Ru 0.00057 0.00328 -0.09803 50 Ru -0.00148 0.03839 -0.17980 51 Ru 0.00086 0.00433 0.01511 52 Ru 0.00170 0.01181 0.00677 53 Ti -0.00427 -0.00569 0.02025 54 Ru -0.00155 -0.04059 0.02829 55 Ru 0.00012 -0.00056 1.64150 56 Ru 0.00036 -0.00004 -2.38732 57 Ru 0.00043 0.01189 -0.12530 58 Ru -0.00217 -0.00301 -0.15027 59 Ru -0.00184 0.00033 0.03713 60 Ru 0.00007 0.00202 0.02772 61 Ru -0.00184 0.00653 -0.02088 62 Ru 0.00011 0.00079 1.64172 63 Ru 0.00040 0.00332 -2.38734 64 Ru 0.00041 -0.00548 -0.12832 65 Ru -0.00150 -0.04475 -0.17969 66 Ru -0.00266 0.00621 0.03187 67 Ru 0.00213 -0.01060 0.00868 68 Ru -0.00063 0.05488 0.02969 69 O -0.01215 -0.03641 -0.01086 70 Ti -0.00392 -0.00037 -0.00190 71 Ti -0.00440 -0.00092 -0.00736 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O O ORu O O Ru Ti O O Ou O Ru O O ORu Ru O O Ru ORu ORu O O O O O Ru Ru O O OOu O O Ru RuO 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 3.198410 0.001565 20.151955 ( 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 0.000446 0.002686 23.440923 ( 0.0000, 0.0000, 0.0000) 9 O 3.198798 0.001650 22.690857 ( 0.0000, 0.0000, 0.0000) 10 O 1.249848 1.562783 21.430975 ( 0.0000, 0.0000, 0.0000) 11 O 5.148764 1.562783 21.430709 ( 0.0000, 0.0000, 0.0000) 12 O 0.001589 0.002769 26.048811 ( 0.0000, 0.0000, 0.0000) 13 O 4.387017 1.546076 24.857145 ( 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 3.198603 3.113124 20.150939 ( 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 0.000844 3.134323 23.465549 ( 0.0000, 0.0000, 0.0000) 23 O 3.200094 3.109762 22.711416 ( 0.0000, 0.0000, 0.0000) 24 O 1.249862 4.668492 21.431338 ( 0.0000, 0.0000, 0.0000) 25 O 5.149656 4.668170 21.430119 ( 0.0000, 0.0000, 0.0000) 26 O 0.003403 3.092778 25.867986 ( 0.0000, 0.0000, 0.0000) 27 O 4.382158 4.665355 24.863825 ( 0.0000, 0.0000, 0.0000) 28 O 2.014851 4.665431 24.862339 ( 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 3.198600 6.216370 20.150633 ( 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 0.001050 6.201616 23.465884 ( 0.0000, 0.0000, 0.0000) 38 O 3.199703 6.219614 22.712124 ( 0.0000, 0.0000, 0.0000) 39 O 1.249732 7.769322 21.430317 ( 0.0000, 0.0000, 0.0000) 40 O 5.148893 7.769396 21.430176 ( 0.0000, 0.0000, 0.0000) 41 O 0.003557 6.240173 25.867703 ( 0.0000, 0.0000, 0.0000) 42 O 4.386932 7.786243 24.857027 ( 0.0000, 0.0000, 0.0000) 43 O 2.010182 7.788045 24.855079 ( 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 0.001321 0.002788 21.461484 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199116 1.558299 21.359574 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198733 0.002784 24.507856 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000839 1.498410 24.826043 ( 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 0.001713 3.114364 21.480965 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199467 4.664985 21.361209 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001140 4.666007 24.801421 ( 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 0.001698 6.218572 21.481186 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199071 7.771335 21.359370 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000933 7.833983 24.825726 ( 0.0000, 0.0000, 0.0000) 69 O 2.009583 1.545397 24.855576 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198556 6.223331 24.523013 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198637 3.107611 24.522741 ( 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 iter: 1 03:42:49 -3.94 +inf -526.730102 3 1 iter: 2 03:43:43 -2.25 -2.47 -543.057202 3 1 iter: 3 03:44:37 -2.47 -1.54 -526.567830 4 1 iter: 4 03:45:30 -3.15 -2.83 -526.549577 3 1 iter: 5 03:46:24 -3.89 -3.25 -526.540647 3 1 iter: 6 03:47:17 -4.27 -3.27 -526.539353 2 1 iter: 7 03:48:11 -4.41 -3.50 -526.539439 2 1 iter: 8 03:49:05 -5.05 -3.98 -526.538531 2 1 iter: 9 03:49:58 -5.19 -3.86 -526.538956 2 1 iter: 10 03:50:52 -5.46 -4.34 -526.539174 2 1 iter: 11 03:51:46 -5.80 -4.25 -526.538578 2 1 iter: 12 03:52:39 -6.00 -4.40 -526.538779 2 1 iter: 13 03:53:33 -6.23 -4.66 -526.538555 2 1 iter: 14 03:54:27 -6.39 -4.70 -526.538722 2 1 iter: 15 03:55:20 -6.72 -4.51 -526.538509 2 1 iter: 16 03:56:14 -6.88 -4.60 -526.538674 2 1 iter: 17 03:57:08 -7.14 -4.90 -526.538575 2 1 iter: 18 03:58:01 -7.39 -5.08 -526.538591 2 1 iter: 19 03:58:55 -7.60 -5.05 -526.538577 2 1 Converged after 19 iterations. Dipole moment: (-61.145982, -44.959238, 0.014828) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +420.848675 Potential: -579.474062 External: +0.000000 XC: -390.877850 Entropy (-ST): -1.626360 Local: +23.777840 -------------------------- Free energy: -527.351757 Extrapolated: -526.538577 Dipole-layer corrected work functions: 5.676835, 5.631849 eV Fermi level: -5.65434 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.74570 0.47581 0 329 -5.72886 0.45208 0 330 -5.65319 0.33142 0 331 -5.57856 0.21275 1 328 -5.75061 0.48243 1 329 -5.66342 0.34846 1 330 -5.63441 0.30023 1 331 -5.59097 0.23111 Gap: 0.010 eV Transition (v -> c): (s=0, k=1, n=329, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00018 0.00148 -0.34544 1 O -0.00016 -0.00024 0.44083 2 O -0.44794 -0.00050 -0.66593 3 O 0.44779 -0.00052 -0.66603 4 O -0.00270 -0.00122 -0.02263 5 O 0.00388 0.01078 0.67690 6 O -0.00715 0.00185 -0.02973 7 O 0.00751 0.00207 -0.02780 8 O 0.00065 0.00378 0.01111 9 O -0.00168 0.00014 0.03690 10 O -0.01055 0.01192 0.00019 11 O 0.00912 0.00997 -0.00085 12 O -0.00783 -0.00022 0.03127 13 O 0.00866 -0.02855 -0.01326 14 O 0.00018 -0.00077 -0.33505 15 O -0.00023 0.00031 0.44562 16 O -0.44941 0.00001 -0.66547 17 O 0.44930 0.00002 -0.66557 18 O -0.00370 0.00615 -0.00778 19 O 0.00542 0.02126 0.66836 20 O -0.00345 0.00105 -0.03889 21 O 0.00393 0.00103 -0.03668 22 O 0.00099 -0.00330 -0.01264 23 O -0.00402 0.01203 0.01182 24 O -0.01229 0.00040 0.01195 25 O 0.00734 0.00014 0.01683 26 O -0.00424 -0.01275 -0.00210 27 O 0.02128 -0.00272 -0.00530 28 O -0.02499 -0.00327 0.00278 29 O 0.00019 0.00497 -0.33509 30 O -0.00021 -0.00078 0.44532 31 O -0.44799 0.00049 -0.66595 32 O 0.44785 0.00050 -0.66606 33 O -0.00347 -0.00682 -0.00360 34 O 0.00497 0.00364 0.66206 35 O -0.00692 0.00050 -0.03017 36 O 0.00731 0.00028 -0.02828 37 O 0.00068 0.01565 -0.01197 38 O -0.00174 -0.01360 0.00804 39 O -0.00910 0.00027 0.00140 40 O 0.00785 0.00046 -0.00122 41 O -0.00350 0.02619 -0.00474 42 O 0.00973 0.02054 -0.01650 43 O -0.01166 0.01882 -0.01336 44 O -0.00007 -0.00047 1.43374 45 O -0.00003 -0.00024 1.43562 46 O -0.00002 -0.00069 1.43562 47 Ru 0.00008 -0.00006 1.64089 48 Ru 0.00038 -0.00319 -2.38497 49 Ru 0.00038 0.00313 -0.09411 50 Ru -0.00148 0.04015 -0.17950 51 Ru 0.00143 0.00452 0.01561 52 Ru 0.00041 0.00108 -0.00238 53 Ti -0.00376 -0.00377 0.01880 54 Ru -0.00082 -0.02115 0.01937 55 Ru 0.00011 -0.00078 1.64217 56 Ru 0.00035 -0.00005 -2.38452 57 Ru 0.00055 0.01179 -0.11978 58 Ru -0.00207 -0.00309 -0.14838 59 Ru -0.00150 0.00328 0.02560 60 Ru -0.00059 0.00020 0.01175 61 Ru -0.00188 0.00505 -0.01562 62 Ru 0.00010 0.00103 1.64240 63 Ru 0.00037 0.00345 -2.38501 64 Ru 0.00051 -0.00519 -0.12185 65 Ru -0.00149 -0.04649 -0.17947 66 Ru -0.00173 0.00410 0.02249 67 Ru 0.00080 -0.00017 -0.00017 68 Ru -0.00088 0.03308 0.01983 69 O -0.00529 -0.02994 -0.00946 70 Ti -0.00318 0.00449 -0.01028 71 Ti -0.00388 -0.00725 -0.01183 Writing to Ti-BDF246-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.092 3.092 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 387.065 387.065 1.0% | Hamiltonian: 15.126 0.004 0.0% | Atomic: 1.934 0.022 0.0% | XC Correction: 1.911 1.911 0.0% | Calculate atomic Hamiltonians: 0.242 0.242 0.0% | Communicate: 6.356 6.356 0.0% | Hartree integrate/restrict: 0.126 0.126 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.066 1.525 0.0% | Communicate bwd 0: 0.459 0.459 0.0% | Communicate bwd 1: 0.513 0.513 0.0% | Communicate fwd 0: 0.448 0.448 0.0% | Communicate fwd 1: 0.543 0.543 0.0% | fft: 0.266 0.266 0.0% | fft2: 0.313 0.313 0.0% | XC 3D grid: 2.382 2.382 0.0% | vbar: 0.015 0.015 0.0% | LCAO initialization: 47.372 4.364 0.0% | LCAO eigensolver: 22.242 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.399 6.399 0.0% | Orbital Layouts: 15.752 15.752 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.069 0.069 0.0% | LCAO to grid: 17.418 17.418 0.0% | Set positions (LCAO WFS): 3.348 2.675 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.368 0.368 0.0% | mktci: 0.299 0.299 0.0% | Redistribute: 0.036 0.036 0.0% | SCF-cycle: 38625.924 1.965 0.0% | Davidson: 37986.247 6654.580 16.5% |------| Apply hamiltonian: 957.751 957.751 2.4% || Subspace diag: 5488.530 0.450 0.0% | calc_h_matrix: 2225.620 1433.036 3.6% || Apply hamiltonian: 792.583 792.583 2.0% || diagonalize: 331.268 331.268 0.8% | rotate_psi: 2931.191 2931.191 7.3% |--| calc. matrices: 15511.705 10498.631 26.0% |---------| Apply hamiltonian: 5013.073 5013.073 12.4% |----| diagonalize: 3519.910 3519.910 8.7% |--| rotate_psi: 5853.773 5853.773 14.5% |-----| Density: 86.089 0.025 0.0% | Atomic density matrices: 9.469 9.469 0.0% | Mix: 3.422 3.422 0.0% | Multipole moments: 1.107 1.107 0.0% | Pseudo density: 72.066 72.049 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 403.457 0.102 0.0% | Atomic: 51.863 0.661 0.0% | XC Correction: 51.202 51.202 0.1% | Calculate atomic Hamiltonians: 6.415 6.415 0.0% | Communicate: 169.864 169.864 0.4% | Hartree integrate/restrict: 3.467 3.467 0.0% | Poisson: 108.007 40.277 0.1% | Communicate bwd 0: 12.373 12.373 0.0% | Communicate bwd 1: 13.640 13.640 0.0% | Communicate fwd 0: 11.719 11.719 0.0% | Communicate fwd 1: 14.586 14.586 0.0% | fft: 7.070 7.070 0.0% | fft2: 8.342 8.342 0.0% | XC 3D grid: 63.340 63.340 0.2% | vbar: 0.400 0.400 0.0% | Orthonormalize: 148.166 0.032 0.0% | calc_s_matrix: 25.431 25.431 0.1% | inverse-cholesky: 68.055 68.055 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 54.643 54.643 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1258.025 1258.025 3.1% || ------------------------------------------------------------------- Total: 40336.640 100.0% Memory usage: 487.81 MiB Date: Wed Aug 23 03:59:10 2023