___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node253.cluster Date: Tue Aug 22 14:14:02 2023 Arch: x86_64 Pid: 53452 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: -2762192.616910 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: 85.78 MiB Calculator: 227.55 MiB Density: 6.15 MiB Arrays: 1.56 MiB Localized functions: 4.01 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.11 MiB Arrays psit_nG: 144.49 MiB Eigensolver: 74.54 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 411 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 411 bands from LCAO basis set O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ti O O ORu 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 3.183627 6.333066 26.785844 ( 0.0000, 0.0000, 0.0000) 70 O 3.194673 3.011203 26.773606 ( 0.0000, 0.0000, 0.0000) 71 O 3.186004 0.002402 26.659527 ( 0.0000, 0.0000, 0.0000) 72 O 1.957265 1.508029 24.697086 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196347 6.213369 25.146496 ( 0.0000, 0.0000, 0.0000) 74 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 14:15:53 +0.47 +inf -734.200829 3 1 iter: 2 14:16:47 +2.05 -1.02 -2051.702182 37 1 iter: 3 14:17:46 +0.16 -0.62 -603.636659 37 1 iter: 4 14:18:44 +0.99 -1.10 -601.382145 37 1 iter: 5 14:19:43 +0.91 -1.15 -596.488568 38 1 iter: 6 14:20:41 +0.49 -1.17 -608.292839 38 1 iter: 7 14:21:40 -0.55 -1.18 -564.427878 33 1 iter: 8 14:22:39 -0.72 -1.26 -579.475397 36 1 iter: 9 14:23:37 -0.04 -1.28 -576.962648 37 1 iter: 10 14:24:36 -0.65 -1.30 -552.411372 35 1 iter: 11 14:25:35 -0.80 -1.36 -543.896036 37 1 iter: 12 14:26:34 -1.12 -1.49 -542.191558 4 1 iter: 13 14:27:32 -1.33 -1.53 -541.691951 3 1 iter: 14 14:28:31 -1.47 -1.55 -549.763814 3 1 iter: 15 14:29:29 -1.49 -1.44 -547.592431 4 1 iter: 16 14:30:28 -2.05 -1.48 -545.411574 3 1 iter: 17 14:31:26 -1.71 -1.53 -542.625695 3 1 iter: 18 14:32:25 -1.77 -1.63 -542.551568 3 1 iter: 19 14:33:23 -2.14 -1.68 -540.841181 4 1 iter: 20 14:34:21 -2.21 -1.75 -541.181425 3 1 iter: 21 14:35:20 -2.19 -1.79 -540.528141 3 1 iter: 22 14:36:18 -2.41 -2.09 -540.826492 4 1 iter: 23 14:37:16 -2.46 -2.01 -540.757748 3 1 iter: 24 14:38:09 -2.80 -2.16 -540.602910 3 1 iter: 25 14:39:06 -3.10 -2.19 -540.260088 3 1 iter: 26 14:40:05 -3.16 -2.52 -540.240150 3 1 iter: 27 14:41:04 -3.32 -2.58 -540.250937 3 1 iter: 28 14:42:02 -3.55 -2.56 -540.185658 3 1 iter: 29 14:43:01 -3.85 -2.78 -540.220916 3 1 iter: 30 14:43:59 -3.98 -2.67 -540.186988 3 1 iter: 31 14:44:58 -3.92 -2.88 -540.184422 3 1 iter: 32 14:45:57 -4.10 -2.98 -540.184919 3 1 iter: 33 14:46:55 -4.71 -3.10 -540.185797 3 1 iter: 34 14:47:54 -4.83 -3.17 -540.186023 3 1 iter: 35 14:48:52 -4.72 -3.17 -540.188009 2 1 iter: 36 14:49:51 -5.23 -3.34 -540.184694 3 1 iter: 37 14:50:50 -5.30 -3.47 -540.184862 3 1 iter: 38 14:51:48 -5.18 -3.56 -540.187207 2 1 iter: 39 14:52:47 -5.60 -3.46 -540.184716 2 1 iter: 40 14:53:46 -5.92 -3.79 -540.185732 2 1 iter: 41 14:54:44 -6.05 -3.67 -540.184728 2 1 iter: 42 14:55:43 -5.96 -3.91 -540.184805 2 1 iter: 43 14:56:41 -5.96 -3.95 -540.184583 3 1 iter: 44 14:57:40 -6.51 -3.75 -540.184663 2 1 iter: 45 14:58:38 -6.61 -4.02 -540.184716 2 1 iter: 46 14:59:37 -6.30 -3.95 -540.185301 2 1 iter: 47 15:00:32 -6.96 -4.33 -540.185054 2 1 iter: 48 15:01:26 -7.25 -4.64 -540.185139 2 1 iter: 49 15:02:24 -7.55 -4.68 -540.185082 2 1 Converged after 49 iterations. Dipole moment: (-61.057355, -48.765823, -0.948444) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.719440 Potential: -596.935269 External: +0.000000 XC: -399.582073 Entropy (-ST): -1.750881 Local: +25.488261 -------------------------- Free energy: -541.060523 Extrapolated: -540.185082 Dipole-layer corrected work functions: 5.685849, 8.563347 eV Fermi level: -7.12460 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.23646 0.50248 0 338 -7.20674 0.46302 0 339 -7.10290 0.29731 0 340 -7.08786 0.27278 1 337 -7.19749 0.44970 1 338 -7.13617 0.35260 1 339 -7.10998 0.30902 1 340 -7.09640 0.28665 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00079 -0.00016 -0.33516 1 O -0.00079 -0.00052 0.46104 2 O -0.45169 -0.00337 -0.65656 3 O 0.45126 -0.00343 -0.65680 4 O -0.00394 -0.00011 -0.00311 5 O 0.00883 0.00891 0.35429 6 O 0.00349 0.03301 -0.08521 7 O -0.00187 0.03410 -0.07795 8 O 0.00076 0.00719 0.00094 9 O -0.00337 -0.00660 -1.31448 10 O -0.03554 0.00058 -0.01512 11 O 0.03533 0.00784 -0.00895 12 O 0.01191 -0.00061 0.03631 13 O 1.44577 0.65856 -0.05214 14 O 0.00027 -0.00333 -0.31652 15 O -0.00090 -0.00130 0.50285 16 O -0.45049 -0.00002 -0.64212 17 O 0.45043 -0.00006 -0.64230 18 O -0.00029 0.04323 -0.07183 19 O 0.01138 -0.03546 0.47804 20 O -0.04812 0.00027 -0.05065 21 O 0.04926 0.00066 -0.04578 22 O 0.00141 0.14351 -0.15685 23 O -0.00679 -0.02116 -0.04723 24 O -0.00462 0.00705 -0.00024 25 O -0.01063 0.00861 -0.00496 26 O 0.00177 -0.07091 -0.02872 27 O 0.25064 -0.00502 -0.00479 28 O -0.25071 -0.01747 0.00370 29 O 0.00021 0.00502 -0.31571 30 O -0.00107 -0.00003 0.50133 31 O -0.45159 0.00344 -0.65639 32 O 0.45118 0.00356 -0.65663 33 O -0.00491 -0.04120 -0.06263 34 O 0.01281 0.03711 0.47028 35 O 0.00231 -0.03012 -0.08484 36 O -0.00078 -0.03165 -0.07754 37 O -0.00522 -0.13629 -0.15227 38 O -0.01075 0.00615 -0.02152 39 O -0.02928 0.00182 -0.00847 40 O 0.02627 -0.00289 -0.00480 41 O 0.00525 0.05846 -0.04014 42 O 1.46479 -0.66588 -0.04518 43 O -1.46436 -0.64222 -0.03791 44 O 0.00001 0.00043 1.48342 45 O -0.00029 -0.01221 1.41949 46 O -0.00029 0.01109 1.41864 47 Ru 0.00040 -0.00006 1.64152 48 Ru 0.00112 0.06362 -2.42025 49 Ru 0.00276 0.00523 0.01230 50 Ru -0.00484 0.10354 -0.34162 51 Ru 0.00087 -0.00357 0.05026 52 Ru -0.00068 -0.24421 0.24323 53 Ti -0.01156 0.00169 0.18860 54 Ru 0.01330 0.57647 0.18439 55 Ru 0.00017 -0.00414 1.62539 56 Ru 0.00111 0.00181 -2.38314 57 Ru 0.00323 -0.08730 0.31106 58 Ru -0.00404 -0.00329 -0.25590 59 Ru -0.00757 0.00322 0.05247 60 Ru -0.00665 -0.00979 0.05315 61 Ru 0.00792 -0.01135 -0.06559 62 Ru 0.00014 0.00418 1.62492 63 Ru 0.00112 -0.06495 -2.42001 64 Ru 0.00356 0.09072 0.30071 65 Ru -0.00511 -0.10292 -0.34240 66 Ru -0.01062 0.00690 0.07554 67 Ru -0.00165 0.25505 0.25038 68 Ru -0.00369 -0.58378 0.18997 69 O 0.01863 -0.26670 -0.06611 70 O -0.00321 0.25152 -0.03346 71 O -0.00034 -0.00225 0.77380 72 O -1.45328 0.63874 -0.03310 73 Ti 0.00507 0.55018 0.13189 74 Ti 0.00457 -0.54943 0.12819 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.199739 0.001245 20.132404 ( 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 -0.003068 0.000594 23.368572 ( 0.0000, 0.0000, 0.0000) 9 O 3.206275 0.001415 22.751497 ( 0.0000, 0.0000, 0.0000) 10 O 1.243139 1.550198 21.420311 ( 0.0000, 0.0000, 0.0000) 11 O 5.157131 1.552007 21.417511 ( 0.0000, 0.0000, 0.0000) 12 O 0.002181 0.001812 25.983823 ( 0.0000, 0.0000, 0.0000) 13 O 4.461989 1.515766 24.709509 ( 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 3.111848 20.164400 ( 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 -0.000034 3.131655 23.407116 ( 0.0000, 0.0000, 0.0000) 23 O 3.200775 3.103147 22.555035 ( 0.0000, 0.0000, 0.0000) 24 O 1.231405 4.663947 21.414877 ( 0.0000, 0.0000, 0.0000) 25 O 5.175095 4.664366 21.419255 ( 0.0000, 0.0000, 0.0000) 26 O 0.001745 3.073444 25.788868 ( 0.0000, 0.0000, 0.0000) 27 O 4.462996 4.667466 24.774571 ( 0.0000, 0.0000, 0.0000) 28 O 1.932897 4.667450 24.767483 ( 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 3.200550 6.216491 20.163088 ( 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 0.002386 6.200038 23.407210 ( 0.0000, 0.0000, 0.0000) 38 O 3.201398 6.230220 22.548721 ( 0.0000, 0.0000, 0.0000) 39 O 1.242694 7.779005 21.418736 ( 0.0000, 0.0000, 0.0000) 40 O 5.159037 7.776790 21.415338 ( 0.0000, 0.0000, 0.0000) 41 O 0.001652 6.256571 25.789891 ( 0.0000, 0.0000, 0.0000) 42 O 4.461262 7.813771 24.711394 ( 0.0000, 0.0000, 0.0000) 43 O 1.937423 7.812041 24.698290 ( 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 0.001752 0.001382 21.410270 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200699 1.506609 21.469275 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198340 0.002438 24.989775 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001140 1.477301 24.752889 ( 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 0.004022 3.105430 21.447572 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203057 4.664958 21.435836 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000127 4.665623 24.743774 ( 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 0.004797 6.222437 21.446430 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201375 7.824744 21.467873 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001796 7.852686 24.753102 ( 0.0000, 0.0000, 0.0000) 69 O 3.183893 6.329256 26.784899 ( 0.0000, 0.0000, 0.0000) 70 O 3.194627 3.014797 26.773128 ( 0.0000, 0.0000, 0.0000) 71 O 3.185999 0.002370 26.670582 ( 0.0000, 0.0000, 0.0000) 72 O 1.936503 1.517154 24.696613 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196419 6.221228 25.148380 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197302 3.111736 25.135150 ( 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 15:04:46 -2.15 +inf -540.538973 4 1 iter: 2 15:05:45 -2.35 -2.49 -552.825660 3 1 iter: 3 15:06:44 -2.59 -1.55 -540.394288 4 1 iter: 4 15:07:42 -3.24 -2.82 -540.371419 3 1 iter: 5 15:08:40 -3.38 -2.93 -540.412413 4 1 iter: 6 15:09:39 -4.03 -2.72 -540.379590 3 1 iter: 7 15:10:38 -4.20 -2.87 -540.363708 2 1 iter: 8 15:11:36 -3.89 -3.10 -540.351010 3 1 iter: 9 15:12:35 -4.24 -3.31 -540.362557 2 1 iter: 10 15:13:34 -4.00 -3.08 -540.349621 2 1 iter: 11 15:14:32 -4.36 -3.33 -540.349243 3 1 iter: 12 15:15:31 -4.40 -3.59 -540.347755 3 1 iter: 13 15:16:29 -5.17 -3.52 -540.347704 3 1 iter: 14 15:17:28 -5.46 -3.74 -540.347297 2 1 iter: 15 15:18:27 -5.32 -3.69 -540.350373 2 1 iter: 16 15:19:25 -5.39 -3.51 -540.347386 2 1 iter: 17 15:20:24 -5.44 -3.93 -540.348268 2 1 iter: 18 15:21:19 -5.89 -4.04 -540.347775 2 1 iter: 19 15:22:13 -5.82 -4.14 -540.348675 2 1 iter: 20 15:23:11 -6.23 -3.96 -540.348243 2 1 iter: 21 15:24:10 -6.64 -4.20 -540.348495 2 1 iter: 22 15:25:09 -6.68 -4.07 -540.347767 2 1 iter: 23 15:26:08 -6.46 -4.09 -540.348225 2 1 iter: 24 15:27:06 -6.47 -4.31 -540.347733 2 1 iter: 25 15:28:05 -7.12 -4.43 -540.347868 2 1 iter: 26 15:29:04 -7.62 -4.70 -540.347807 2 1 Converged after 26 iterations. Dipole moment: (-61.070084, -48.767767, -0.939854) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.327495 Potential: -596.599298 External: +0.000000 XC: -399.724019 Entropy (-ST): -1.751085 Local: +25.523558 -------------------------- Free energy: -541.223349 Extrapolated: -540.347807 Dipole-layer corrected work functions: 5.686132, 8.537567 eV Fermi level: -7.11185 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.22103 0.49915 0 338 -7.19300 0.46162 0 339 -7.08536 0.28943 0 340 -7.07786 0.27722 1 337 -7.18403 0.44867 1 338 -7.12330 0.35239 1 339 -7.09679 0.30829 1 340 -7.08346 0.28634 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00077 -0.00009 -0.33338 1 O -0.00075 -0.00050 0.47101 2 O -0.45390 -0.00309 -0.66116 3 O 0.45348 -0.00315 -0.66139 4 O -0.00346 -0.00011 -0.00212 5 O 0.00868 0.00860 0.35921 6 O 0.00505 0.03487 -0.08780 7 O -0.00345 0.03599 -0.08063 8 O 0.00060 0.00540 0.04724 9 O -0.05113 -0.00350 -0.79844 10 O -0.02973 -0.00435 -0.00671 11 O 0.02888 0.00118 -0.00238 12 O 0.00971 -0.00050 -0.03184 13 O 0.85299 0.40919 -0.00880 14 O 0.00026 -0.00326 -0.31405 15 O -0.00093 -0.00328 0.50649 16 O -0.45281 -0.00002 -0.64664 17 O 0.45272 -0.00007 -0.64682 18 O -0.00233 0.03872 -0.04875 19 O 0.01110 -0.03390 0.48554 20 O -0.04692 0.00040 -0.05643 21 O 0.04805 0.00075 -0.05159 22 O 0.00147 0.16496 -0.12921 23 O -0.00757 -0.03320 0.00102 24 O -0.00286 0.00647 0.00275 25 O -0.01289 0.00775 -0.00204 26 O 0.00282 0.01667 0.04920 27 O 0.12992 -0.00397 0.00997 28 O -0.13096 -0.01490 0.01938 29 O 0.00021 0.00489 -0.31326 30 O -0.00105 0.00199 0.50489 31 O -0.45379 0.00316 -0.66098 32 O 0.45340 0.00328 -0.66121 33 O -0.00653 -0.03723 -0.04138 34 O 0.01249 0.03619 0.47897 35 O 0.00386 -0.03210 -0.08743 36 O -0.00236 -0.03361 -0.08029 37 O -0.00693 -0.16574 -0.12962 38 O -0.00946 0.02050 0.01711 39 O -0.02451 0.00680 0.00034 40 O 0.02144 0.00397 0.00239 41 O 0.00639 -0.02628 0.03984 42 O 0.86265 -0.41036 -0.00547 43 O -0.86891 -0.37985 -0.01119 44 O 0.00002 0.00043 1.47784 45 O -0.00030 -0.01265 1.41473 46 O -0.00030 0.01156 1.41389 47 Ru 0.00039 -0.00006 1.64252 48 Ru 0.00111 0.06269 -2.42510 49 Ru 0.00263 0.00505 0.01820 50 Ru -0.00476 0.10105 -0.33998 51 Ru 0.00070 -0.00137 0.05597 52 Ru -0.00120 -0.04679 0.00986 53 Ti -0.00811 -0.00049 0.56204 54 Ru 0.00922 0.32849 0.12779 55 Ru 0.00017 -0.00465 1.62582 56 Ru 0.00113 0.00177 -2.38814 57 Ru 0.00330 -0.08148 0.32449 58 Ru -0.00388 -0.00260 -0.25400 59 Ru -0.00574 0.01705 0.00648 60 Ru -0.00731 -0.00281 0.01623 61 Ru 0.00515 -0.00962 -0.07903 62 Ru 0.00015 0.00468 1.62535 63 Ru 0.00111 -0.06402 -2.42487 64 Ru 0.00349 0.08472 0.31617 65 Ru -0.00502 -0.10114 -0.34043 66 Ru -0.00806 -0.00745 0.02480 67 Ru -0.00305 0.04880 0.01840 68 Ru -0.00259 -0.32955 0.13076 69 O 0.02572 -0.25158 -0.01639 70 O -0.00396 0.19706 0.01274 71 O -0.00512 -0.00342 0.10609 72 O -0.85865 0.39101 -0.01231 73 Ti 0.00505 0.34668 0.03184 74 Ti 0.00555 -0.32207 0.03277 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.199612 0.001241 20.132325 ( 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 -0.003046 0.000795 23.370169 ( 0.0000, 0.0000, 0.0000) 9 O 3.204540 0.001280 22.721325 ( 0.0000, 0.0000, 0.0000) 10 O 1.242049 1.550053 21.420047 ( 0.0000, 0.0000, 0.0000) 11 O 5.158192 1.552066 21.417409 ( 0.0000, 0.0000, 0.0000) 12 O 0.002538 0.001794 25.982837 ( 0.0000, 0.0000, 0.0000) 13 O 4.494324 1.531192 24.709085 ( 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 3.200194 3.113261 20.162578 ( 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 0.000019 3.137575 23.402370 ( 0.0000, 0.0000, 0.0000) 23 O 3.200503 3.101975 22.554954 ( 0.0000, 0.0000, 0.0000) 24 O 1.231297 4.664182 21.414970 ( 0.0000, 0.0000, 0.0000) 25 O 5.174634 4.664649 21.419174 ( 0.0000, 0.0000, 0.0000) 26 O 0.001844 3.073834 25.790459 ( 0.0000, 0.0000, 0.0000) 27 O 4.467996 4.667320 24.774896 ( 0.0000, 0.0000, 0.0000) 28 O 1.927863 4.666905 24.768146 ( 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 6.215133 20.161537 ( 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 0.002139 6.194109 23.402461 ( 0.0000, 0.0000, 0.0000) 38 O 3.201052 6.230927 22.549246 ( 0.0000, 0.0000, 0.0000) 39 O 1.241795 7.779239 21.418726 ( 0.0000, 0.0000, 0.0000) 40 O 5.159825 7.776917 21.415407 ( 0.0000, 0.0000, 0.0000) 41 O 0.001881 6.255826 25.791138 ( 0.0000, 0.0000, 0.0000) 42 O 4.493969 7.798288 24.711098 ( 0.0000, 0.0000, 0.0000) 43 O 1.904506 7.797646 24.697819 ( 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 0.001778 0.001327 21.412282 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200657 1.504432 21.470203 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198038 0.002426 25.009212 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001484 1.489802 24.757654 ( 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 0.003809 3.106013 21.447919 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202794 4.664839 21.436514 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000320 4.665270 24.740945 ( 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 0.004499 6.222202 21.447452 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201268 7.827015 21.469107 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001700 7.840132 24.757981 ( 0.0000, 0.0000, 0.0000) 69 O 3.184807 6.320110 26.784184 ( 0.0000, 0.0000, 0.0000) 70 O 3.194485 3.022065 26.773476 ( 0.0000, 0.0000, 0.0000) 71 O 3.185826 0.002249 26.676055 ( 0.0000, 0.0000, 0.0000) 72 O 1.903959 1.531917 24.696117 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196602 6.234279 25.149777 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197501 3.099519 25.136570 ( 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 15:31:26 -1.72 +inf -542.138085 3 1 iter: 2 15:32:24 -1.32 -2.02 -642.484692 34 1 iter: 3 15:33:23 -1.64 -1.21 -541.482500 37 1 iter: 4 15:34:21 -2.15 -2.07 -540.538690 4 1 iter: 5 15:35:20 -2.78 -2.61 -540.501356 3 1 iter: 6 15:36:18 -3.14 -2.77 -540.496829 3 1 iter: 7 15:37:17 -3.67 -2.89 -540.474278 3 1 iter: 8 15:38:16 -3.43 -3.05 -540.486596 3 1 iter: 9 15:39:15 -3.54 -2.89 -540.459821 3 1 iter: 10 15:40:13 -3.75 -3.23 -540.459699 2 1 iter: 11 15:41:12 -3.92 -3.24 -540.458788 3 1 iter: 12 15:42:10 -4.34 -3.12 -540.460794 3 1 iter: 13 15:43:09 -4.42 -3.31 -540.457028 3 1 iter: 14 15:44:07 -4.81 -3.14 -540.455426 2 1 iter: 15 15:45:03 -5.12 -3.48 -540.454709 2 1 iter: 16 15:45:56 -5.21 -3.39 -540.454521 2 1 iter: 17 15:46:55 -5.00 -3.50 -540.454483 2 1 iter: 18 15:47:53 -4.73 -3.68 -540.458365 3 1 iter: 19 15:48:51 -5.33 -3.60 -540.454935 3 1 iter: 20 15:49:50 -5.61 -3.86 -540.456454 2 1 iter: 21 15:50:49 -5.79 -3.82 -540.455945 2 1 iter: 22 15:51:47 -6.03 -4.11 -540.456273 2 1 iter: 23 15:52:46 -5.98 -4.06 -540.455635 2 1 iter: 24 15:53:45 -6.37 -4.45 -540.455660 2 1 iter: 25 15:54:43 -6.81 -4.55 -540.455918 2 1 iter: 26 15:55:41 -7.01 -4.42 -540.455531 2 1 iter: 27 15:56:40 -7.48 -4.55 -540.455616 2 1 Converged after 27 iterations. Dipole moment: (-61.094113, -48.766173, -0.923249) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +433.801862 Potential: -598.487904 External: +0.000000 XC: -400.384522 Entropy (-ST): -1.756618 Local: +25.493257 -------------------------- Free energy: -541.333924 Extrapolated: -540.455616 Dipole-layer corrected work functions: 5.686324, 8.487382 eV Fermi level: -7.08685 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.19129 0.49312 0 338 -7.16615 0.45897 0 339 -7.05556 0.28160 0 340 -7.05164 0.27524 1 337 -7.15738 0.44623 1 338 -7.09808 0.35202 1 339 -7.07099 0.30695 1 340 -7.05884 0.28695 Gap: 0.027 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00073 0.00014 -0.33414 1 O -0.00063 -0.00040 0.47450 2 O -0.45365 -0.00233 -0.66132 3 O 0.45325 -0.00239 -0.66154 4 O -0.00277 -0.00027 -0.01578 5 O 0.00851 0.00811 0.37132 6 O 0.00434 0.03618 -0.08971 7 O -0.00271 0.03727 -0.08292 8 O -0.00245 0.00261 0.09930 9 O -0.01736 -0.00140 -0.21550 10 O -0.02061 -0.00247 -0.00626 11 O 0.01731 -0.00211 -0.00399 12 O 0.00663 -0.00106 -0.08356 13 O -0.04825 0.15122 -0.02679 14 O 0.00029 -0.00352 -0.31441 15 O -0.00086 -0.00557 0.50374 16 O -0.45273 -0.00002 -0.64708 17 O 0.45259 -0.00006 -0.64726 18 O -0.00488 0.03194 -0.02086 19 O 0.01050 -0.03100 0.49279 20 O -0.04504 0.00063 -0.06494 21 O 0.04631 0.00085 -0.06019 22 O 0.00115 0.15335 -0.06707 23 O -0.00609 -0.02908 0.05551 24 O 0.00688 0.00538 -0.00636 25 O -0.02278 0.00593 -0.01155 26 O 0.00357 0.14304 0.16061 27 O -0.03466 -0.00014 0.01772 28 O 0.03322 -0.00541 0.03613 29 O 0.00024 0.00508 -0.31360 30 O -0.00089 0.00433 0.50236 31 O -0.45353 0.00241 -0.66112 32 O 0.45316 0.00251 -0.66134 33 O -0.00764 -0.02975 -0.01741 34 O 0.01189 0.03501 0.48855 35 O 0.00318 -0.03362 -0.08932 36 O -0.00168 -0.03497 -0.08267 37 O -0.00872 -0.17583 -0.07347 38 O -0.00738 0.02189 0.06465 39 O -0.01830 0.00501 0.00109 40 O 0.01261 0.00737 0.00213 41 O 0.00568 -0.15076 0.15336 42 O -0.05119 -0.13302 -0.01489 43 O 0.01525 -0.13762 0.03894 44 O 0.00004 0.00043 1.47568 45 O -0.00026 -0.01203 1.41486 46 O -0.00027 0.01100 1.41404 47 Ru 0.00038 -0.00001 1.64341 48 Ru 0.00102 0.05937 -2.42771 49 Ru 0.00213 0.00465 0.02310 50 Ru -0.00468 0.09390 -0.33954 51 Ru 0.00082 0.00175 0.07901 52 Ru -0.00347 0.18643 -0.23837 53 Ti -0.00111 -0.00491 0.44206 54 Ru -0.00021 0.02575 0.04172 55 Ru 0.00016 -0.00463 1.62609 56 Ru 0.00111 0.00167 -2.39285 57 Ru 0.00303 -0.06774 0.33422 58 Ru -0.00368 -0.00127 -0.25604 59 Ru -0.00284 0.03251 -0.04372 60 Ru -0.00810 0.00255 -0.01113 61 Ru 0.00088 -0.00497 -0.04839 62 Ru 0.00015 0.00463 1.62562 63 Ru 0.00101 -0.06065 -2.42747 64 Ru 0.00290 0.07070 0.32883 65 Ru -0.00493 -0.09551 -0.33933 66 Ru -0.00430 -0.02482 -0.03578 67 Ru -0.00521 -0.19482 -0.23180 68 Ru -0.00144 -0.01828 0.04169 69 O 0.04676 -0.18490 0.00153 70 O -0.00319 0.11062 0.01371 71 O 0.01575 -0.00191 -0.11441 72 O 0.02146 0.14296 0.04477 73 Ti 0.00512 0.00730 -0.06631 74 Ti 0.00612 0.02285 -0.02887 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.199551 0.001236 20.132057 ( 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 -0.003083 0.000864 23.371926 ( 0.0000, 0.0000, 0.0000) 9 O 3.204099 0.001237 22.713476 ( 0.0000, 0.0000, 0.0000) 10 O 1.241572 1.550000 21.419903 ( 0.0000, 0.0000, 0.0000) 11 O 5.158613 1.552046 21.417324 ( 0.0000, 0.0000, 0.0000) 12 O 0.002693 0.001774 25.981438 ( 0.0000, 0.0000, 0.0000) 13 O 4.498246 1.535855 24.708546 ( 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 3.200107 3.113960 20.161986 ( 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 0.000044 3.140775 23.400660 ( 0.0000, 0.0000, 0.0000) 23 O 3.200371 3.101371 22.555789 ( 0.0000, 0.0000, 0.0000) 24 O 1.231393 4.664300 21.414874 ( 0.0000, 0.0000, 0.0000) 25 O 5.174209 4.664781 21.418973 ( 0.0000, 0.0000, 0.0000) 26 O 0.001913 3.076103 25.793174 ( 0.0000, 0.0000, 0.0000) 27 O 4.468195 4.667298 24.775206 ( 0.0000, 0.0000, 0.0000) 28 O 1.927637 4.666746 24.768797 ( 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 3.200167 6.214477 20.161037 ( 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 0.001968 6.190553 23.400652 ( 0.0000, 0.0000, 0.0000) 38 O 3.200888 6.231353 22.550316 ( 0.0000, 0.0000, 0.0000) 39 O 1.241381 7.779344 21.418732 ( 0.0000, 0.0000, 0.0000) 40 O 5.160133 7.777044 21.415441 ( 0.0000, 0.0000, 0.0000) 41 O 0.002000 6.253385 25.793689 ( 0.0000, 0.0000, 0.0000) 42 O 4.497900 7.793907 24.710773 ( 0.0000, 0.0000, 0.0000) 43 O 1.899972 7.793317 24.698362 ( 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 0.001794 0.001346 21.413808 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200596 1.506958 21.466721 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197978 0.002347 25.018361 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001528 1.492062 24.758989 ( 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 0.003735 3.106598 21.447307 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202631 4.664858 21.436461 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000362 4.665143 24.739825 ( 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 0.004389 6.221787 21.447057 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201171 7.824375 21.465768 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001663 7.837979 24.759333 ( 0.0000, 0.0000, 0.0000) 69 O 3.185671 6.315955 26.784062 ( 0.0000, 0.0000, 0.0000) 70 O 3.194417 3.024827 26.773687 ( 0.0000, 0.0000, 0.0000) 71 O 3.186066 0.002204 26.675663 ( 0.0000, 0.0000, 0.0000) 72 O 1.899574 1.536362 24.696758 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196708 6.236255 25.148991 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197624 3.098108 25.136390 ( 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 15:59:02 -2.81 +inf -540.804671 3 1 iter: 2 16:00:01 -2.01 -2.33 -572.580514 4 1 iter: 3 16:00:59 -2.26 -1.42 -540.615563 4 1 iter: 4 16:01:58 -2.82 -2.48 -540.483041 3 1 iter: 5 16:02:56 -3.60 -2.96 -540.471566 3 1 iter: 6 16:03:51 -3.91 -3.01 -540.465998 3 1 iter: 7 16:04:45 -4.29 -3.48 -540.466081 2 1 iter: 8 16:05:44 -4.61 -3.73 -540.464980 2 1 iter: 9 16:06:42 -4.77 -3.78 -540.466111 2 1 iter: 10 16:07:41 -4.98 -3.73 -540.464012 2 1 iter: 11 16:08:40 -5.17 -3.90 -540.464276 2 1 iter: 12 16:09:38 -5.64 -4.13 -540.464257 2 1 iter: 13 16:10:37 -6.09 -4.16 -540.463784 2 1 iter: 14 16:11:35 -6.38 -4.05 -540.463877 2 1 iter: 15 16:12:34 -6.29 -4.08 -540.466343 2 1 iter: 16 16:13:33 -5.97 -3.68 -540.464204 2 1 iter: 17 16:14:31 -6.30 -4.47 -540.464292 2 1 iter: 18 16:15:29 -6.40 -4.61 -540.464556 2 1 iter: 19 16:16:28 -7.05 -4.55 -540.464385 2 1 iter: 20 16:17:26 -6.93 -4.57 -540.464636 2 1 iter: 21 16:18:25 -7.11 -4.51 -540.464305 2 1 iter: 22 16:19:23 -7.51 -4.65 -540.464618 2 1 Converged after 22 iterations. Dipole moment: (-61.097797, -48.764907, -0.921054) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.566156 Potential: -599.083570 External: +0.000000 XC: -400.551338 Entropy (-ST): -1.761252 Local: +25.484760 -------------------------- Free energy: -541.345244 Extrapolated: -540.464618 Dipole-layer corrected work functions: 5.685300, 8.479698 eV Fermi level: -7.08250 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.18555 0.49134 0 338 -7.16139 0.45840 0 339 -7.05017 0.27992 0 340 -7.04538 0.27216 1 337 -7.15245 0.44539 1 338 -7.09409 0.35262 1 339 -7.06639 0.30655 1 340 -7.05535 0.28835 Gap: 0.028 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00072 0.00028 -0.33233 1 O -0.00059 -0.00037 0.47003 2 O -0.45307 -0.00200 -0.66030 3 O 0.45267 -0.00205 -0.66052 4 O -0.00257 -0.00053 -0.03010 5 O 0.00850 0.00800 0.37979 6 O 0.00317 0.03522 -0.08755 7 O -0.00156 0.03627 -0.08100 8 O -0.00144 0.00158 0.11023 9 O -0.01363 0.00053 -0.14236 10 O -0.01671 0.00701 -0.01266 11 O 0.01360 0.00561 -0.01136 12 O 0.00465 -0.00110 -0.07102 13 O -0.15405 0.11343 -0.01686 14 O 0.00029 -0.00375 -0.31295 15 O -0.00082 -0.00574 0.50207 16 O -0.45208 -0.00002 -0.64640 17 O 0.45193 -0.00006 -0.64657 18 O -0.00544 0.02734 -0.01984 19 O 0.01027 -0.02959 0.49199 20 O -0.04321 0.00071 -0.06610 21 O 0.04446 0.00087 -0.06155 22 O 0.00133 0.11387 -0.05504 23 O -0.00432 -0.01289 0.04187 24 O 0.01324 0.00469 -0.01619 25 O -0.02918 0.00504 -0.02269 26 O 0.00231 0.13585 0.15138 27 O -0.04382 0.00119 0.01044 28 O 0.04297 -0.00282 0.02820 29 O 0.00024 0.00536 -0.31220 30 O -0.00081 0.00450 0.50088 31 O -0.45293 0.00208 -0.66009 32 O 0.45257 0.00217 -0.66030 33 O -0.00741 -0.02435 -0.01698 34 O 0.01167 0.03477 0.48858 35 O 0.00206 -0.03272 -0.08714 36 O -0.00060 -0.03397 -0.08079 37 O -0.01030 -0.14569 -0.05542 38 O -0.00722 0.00690 0.05664 39 O -0.01566 -0.00443 -0.00550 40 O 0.00984 -0.00060 -0.00494 41 O 0.00298 -0.14301 0.14161 42 O -0.15534 -0.09729 -0.01352 43 O 0.14859 -0.08228 0.04074 44 O 0.00005 0.00040 1.47812 45 O -0.00024 -0.01109 1.41869 46 O -0.00026 0.01008 1.41785 47 Ru 0.00038 0.00001 1.64463 48 Ru 0.00098 0.05714 -2.41938 49 Ru 0.00199 0.00451 0.02365 50 Ru -0.00465 0.08873 -0.33658 51 Ru -0.00097 0.00193 0.08028 52 Ru -0.00239 0.16697 -0.19117 53 Ti 0.00230 -0.00041 0.17350 54 Ru -0.00647 0.01826 0.03513 55 Ru 0.00016 -0.00434 1.62758 56 Ru 0.00106 0.00164 -2.38587 57 Ru 0.00285 -0.06211 0.32724 58 Ru -0.00357 -0.00097 -0.25705 59 Ru -0.00336 0.02531 -0.03573 60 Ru -0.00746 0.00071 0.01359 61 Ru 0.00007 -0.00285 0.00347 62 Ru 0.00015 0.00433 1.62712 63 Ru 0.00096 -0.05839 -2.41916 64 Ru 0.00259 0.06511 0.32228 65 Ru -0.00490 -0.09089 -0.33616 66 Ru -0.00473 -0.01920 -0.03158 67 Ru -0.00395 -0.17288 -0.18744 68 Ru -0.00716 -0.01241 0.03498 69 O 0.04945 -0.15078 -0.00674 70 O -0.00230 0.08809 0.01773 71 O 0.01244 -0.00292 0.08245 72 O 0.14937 0.09435 0.05088 73 Ti 0.00476 -0.05662 -0.06601 74 Ti 0.00524 0.07780 -0.03529 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.199416 0.001215 20.130918 ( 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 -0.003156 0.000980 23.376744 ( 0.0000, 0.0000, 0.0000) 9 O 3.203289 0.001208 22.700623 ( 0.0000, 0.0000, 0.0000) 10 O 1.240612 1.550169 21.419377 ( 0.0000, 0.0000, 0.0000) 11 O 5.159431 1.552212 21.416896 ( 0.0000, 0.0000, 0.0000) 12 O 0.002981 0.001723 25.978161 ( 0.0000, 0.0000, 0.0000) 13 O 4.499075 1.544176 24.707524 ( 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 3.199869 3.115440 20.160781 ( 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 0.000108 3.147128 23.397316 ( 0.0000, 0.0000, 0.0000) 23 O 3.200119 3.100441 22.557686 ( 0.0000, 0.0000, 0.0000) 24 O 1.231867 4.664551 21.414305 ( 0.0000, 0.0000, 0.0000) 25 O 5.172954 4.665058 21.418111 ( 0.0000, 0.0000, 0.0000) 26 O 0.002044 3.082009 25.799988 ( 0.0000, 0.0000, 0.0000) 27 O 4.467415 4.667308 24.775777 ( 0.0000, 0.0000, 0.0000) 28 O 1.928369 4.666500 24.770202 ( 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 3.199808 6.213127 20.160010 ( 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 0.001505 6.182949 23.397223 ( 0.0000, 0.0000, 0.0000) 38 O 3.200515 6.231930 22.552895 ( 0.0000, 0.0000, 0.0000) 39 O 1.240515 7.779300 21.418560 ( 0.0000, 0.0000, 0.0000) 40 O 5.160729 7.777128 21.415314 ( 0.0000, 0.0000, 0.0000) 41 O 0.002199 6.247099 25.800053 ( 0.0000, 0.0000, 0.0000) 42 O 4.498728 7.786296 24.710037 ( 0.0000, 0.0000, 0.0000) 43 O 1.898446 7.786254 24.699990 ( 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 0.001780 0.001416 21.417593 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200473 1.513766 21.458373 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197980 0.002273 25.031678 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001389 1.495378 24.761454 ( 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 0.003558 3.107858 21.445789 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202258 4.664880 21.436908 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000411 4.664934 24.738888 ( 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 0.004137 6.220868 21.445884 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200969 7.817308 21.457664 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001409 7.834918 24.761817 ( 0.0000, 0.0000, 0.0000) 69 O 3.187920 6.307493 26.783665 ( 0.0000, 0.0000, 0.0000) 70 O 3.194285 3.030193 26.774366 ( 0.0000, 0.0000, 0.0000) 71 O 3.186636 0.002074 26.678881 ( 0.0000, 0.0000, 0.0000) 72 O 1.898213 1.543889 24.698781 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196948 6.237038 25.146525 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197893 3.098445 25.135347 ( 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 16:21:46 -2.35 +inf -540.905652 3 1 iter: 2 16:22:45 -1.72 -2.23 -593.141114 35 1 iter: 3 16:23:43 -2.47 -1.23 -554.446696 34 1 iter: 4 16:24:43 -2.21 -1.54 -540.888817 4 1 iter: 5 16:25:41 -2.78 -2.36 -540.514886 3 1 iter: 6 16:26:36 -3.27 -2.83 -540.483847 3 1 iter: 7 16:27:32 -3.64 -3.27 -540.478602 3 1 iter: 8 16:28:30 -4.38 -3.08 -540.479923 3 1 iter: 9 16:29:29 -4.46 -3.41 -540.482393 3 1 iter: 10 16:30:27 -4.59 -3.28 -540.477366 2 1 iter: 11 16:31:26 -4.79 -3.58 -540.479027 2 1 iter: 12 16:32:24 -4.95 -3.42 -540.475601 2 1 iter: 13 16:33:23 -5.16 -3.78 -540.473982 3 1 iter: 14 16:34:21 -5.59 -3.84 -540.474163 2 1 iter: 15 16:35:20 -5.74 -3.90 -540.473575 2 1 iter: 16 16:36:18 -5.87 -3.88 -540.474662 2 1 iter: 17 16:37:17 -6.15 -4.30 -540.474358 2 1 iter: 18 16:38:16 -6.31 -4.31 -540.475109 2 1 iter: 19 16:39:15 -6.78 -4.15 -540.474327 2 1 iter: 20 16:40:14 -6.99 -4.41 -540.474728 2 1 iter: 21 16:41:13 -7.30 -4.42 -540.474311 2 1 iter: 22 16:42:11 -7.21 -4.43 -540.474452 2 1 iter: 23 16:43:10 -7.29 -4.61 -540.474433 2 1 iter: 24 16:44:09 -7.58 -4.81 -540.474548 2 1 Converged after 24 iterations. Dipole moment: (-61.074644, -48.769787, -0.919833) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.852215 Potential: -599.310723 External: +0.000000 XC: -400.607555 Entropy (-ST): -1.773447 Local: +25.478238 -------------------------- Free energy: -541.361272 Extrapolated: -540.474548 Dipole-layer corrected work functions: 5.686068, 8.476761 eV Fermi level: -7.08141 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.18217 0.48837 0 338 -7.15849 0.45579 0 339 -7.04712 0.27673 0 340 -7.04670 0.27605 1 337 -7.14935 0.44239 1 338 -7.09242 0.35166 1 339 -7.06567 0.30714 1 340 -7.05456 0.28885 Gap: 0.027 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00069 0.00054 -0.33235 1 O -0.00050 -0.00033 0.45795 2 O -0.45298 -0.00173 -0.66081 3 O 0.45261 -0.00178 -0.66099 4 O -0.00234 -0.00113 -0.02520 5 O 0.00845 0.00794 0.39939 6 O 0.00096 0.03285 -0.08610 7 O 0.00056 0.03375 -0.08007 8 O 0.00970 -0.00072 0.09832 9 O -0.01477 0.00313 -0.17667 10 O -0.00796 0.01980 -0.02120 11 O 0.00605 0.01625 -0.02235 12 O 0.00259 -0.00017 -0.04633 13 O -0.18364 0.05604 0.02898 14 O 0.00028 -0.00496 -0.31374 15 O -0.00068 -0.00642 0.49687 16 O -0.45196 -0.00002 -0.64779 17 O 0.45183 -0.00005 -0.64793 18 O -0.00605 0.02400 -0.02616 19 O 0.00975 -0.02727 0.48568 20 O -0.03928 0.00084 -0.06929 21 O 0.04044 0.00091 -0.06521 22 O 0.00232 0.03382 -0.03414 23 O -0.00148 0.02102 0.00713 24 O 0.02193 0.00277 -0.03279 25 O -0.03967 0.00292 -0.04455 26 O 0.00251 0.07029 0.06982 27 O -0.01776 0.00210 -0.00972 28 O 0.01938 0.00004 0.00372 29 O 0.00022 0.00680 -0.31308 30 O -0.00060 0.00516 0.49606 31 O -0.45283 0.00183 -0.66060 32 O 0.45249 0.00192 -0.66078 33 O -0.00635 -0.01981 -0.02403 34 O 0.01128 0.03500 0.48360 35 O 0.00003 -0.03046 -0.08576 36 O 0.00134 -0.03147 -0.07998 37 O -0.00721 -0.04518 -0.02862 38 O -0.00606 -0.02694 0.03236 39 O -0.00916 -0.01664 -0.01475 40 O 0.00355 -0.01182 -0.01528 41 O 0.00128 -0.06644 0.06852 42 O -0.18447 -0.05437 0.01302 43 O 0.18441 -0.02146 0.04850 44 O 0.00008 0.00034 1.47285 45 O -0.00022 -0.00970 1.41673 46 O -0.00024 0.00872 1.41588 47 Ru 0.00036 0.00006 1.64484 48 Ru 0.00088 0.05192 -2.41957 49 Ru 0.00162 0.00431 0.01410 50 Ru -0.00446 0.07620 -0.33510 51 Ru -0.00237 0.00185 0.07906 52 Ru -0.00200 0.06890 -0.06583 53 Ti 0.00366 0.00655 -0.12481 54 Ru -0.00732 0.06215 0.03129 55 Ru 0.00015 -0.00426 1.62862 56 Ru 0.00094 0.00152 -2.38837 57 Ru 0.00232 -0.04925 0.30325 58 Ru -0.00331 -0.00065 -0.26508 59 Ru -0.00431 0.01584 -0.01050 60 Ru -0.00625 -0.00127 0.04186 61 Ru -0.00096 -0.00094 0.10112 62 Ru 0.00016 0.00424 1.62818 63 Ru 0.00086 -0.05306 -2.41932 64 Ru 0.00183 0.05251 0.29899 65 Ru -0.00473 -0.07934 -0.33447 66 Ru -0.00600 -0.01380 -0.01130 67 Ru -0.00300 -0.07297 -0.06583 68 Ru -0.00782 -0.06102 0.03107 69 O 0.03709 -0.09203 -0.02113 70 O -0.00015 0.07301 0.00066 71 O 0.02126 -0.00211 0.27918 72 O 0.18120 0.03375 0.05310 73 Ti 0.00287 -0.12349 -0.03242 74 Ti 0.00088 0.12474 -0.01148 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199244 0.001172 20.129491 ( 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 -0.002976 0.001067 23.383040 ( 0.0000, 0.0000, 0.0000) 9 O 3.202215 0.001246 22.684858 ( 0.0000, 0.0000, 0.0000) 10 O 1.239592 1.550721 21.418470 ( 0.0000, 0.0000, 0.0000) 11 O 5.160286 1.552689 21.416049 ( 0.0000, 0.0000, 0.0000) 12 O 0.003300 0.001678 25.974216 ( 0.0000, 0.0000, 0.0000) 13 O 4.496272 1.552771 24.707344 ( 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 3.199528 3.117297 20.159119 ( 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 0.000217 3.153516 23.393607 ( 0.0000, 0.0000, 0.0000) 23 O 3.199860 3.100069 22.559521 ( 0.0000, 0.0000, 0.0000) 24 O 1.232749 4.664832 21.413102 ( 0.0000, 0.0000, 0.0000) 25 O 5.170986 4.665365 21.416382 ( 0.0000, 0.0000, 0.0000) 26 O 0.002225 3.088627 25.807353 ( 0.0000, 0.0000, 0.0000) 27 O 4.466455 4.667356 24.776059 ( 0.0000, 0.0000, 0.0000) 28 O 1.929326 4.666275 24.771506 ( 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 3.199353 6.211474 20.158554 ( 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 0.000962 6.175352 23.393529 ( 0.0000, 0.0000, 0.0000) 38 O 3.200057 6.231852 22.555877 ( 0.0000, 0.0000, 0.0000) 39 O 1.239553 7.778930 21.418105 ( 0.0000, 0.0000, 0.0000) 40 O 5.161332 7.776969 21.414889 ( 0.0000, 0.0000, 0.0000) 41 O 0.002418 6.240266 25.807044 ( 0.0000, 0.0000, 0.0000) 42 O 4.495889 7.778334 24.709762 ( 0.0000, 0.0000, 0.0000) 43 O 1.900444 7.779397 24.702520 ( 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 0.001725 0.001516 21.422661 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200311 1.521171 21.449538 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198041 0.002338 25.041854 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001151 1.499796 24.764333 ( 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 0.003310 3.109350 21.444227 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201790 4.664883 21.438110 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000435 4.664718 24.740211 ( 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 0.003783 6.219722 21.444619 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200716 7.809569 21.449055 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001058 7.830751 24.764706 ( 0.0000, 0.0000, 0.0000) 69 O 3.190659 6.297948 26.782877 ( 0.0000, 0.0000, 0.0000) 70 O 3.194165 3.036640 26.774891 ( 0.0000, 0.0000, 0.0000) 71 O 3.187669 0.001924 26.686806 ( 0.0000, 0.0000, 0.0000) 72 O 1.900314 1.551372 24.701705 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197220 6.235205 25.143720 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.198141 3.101302 25.134288 ( 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 16:46:24 -2.32 +inf -540.547947 3 1 iter: 2 16:47:23 -2.49 -2.64 -546.720473 4 1 iter: 3 16:48:22 -2.74 -1.70 -540.542197 2 1 iter: 4 16:49:21 -3.26 -2.78 -540.504695 3 1 iter: 5 16:50:20 -3.91 -2.91 -540.482453 3 1 iter: 6 16:51:19 -4.55 -3.12 -540.482352 2 1 iter: 7 16:52:17 -4.65 -3.45 -540.480945 3 1 iter: 8 16:53:16 -4.62 -3.55 -540.485822 3 1 iter: 9 16:54:15 -5.03 -3.34 -540.479718 3 1 iter: 10 16:55:13 -5.01 -3.66 -540.484329 3 1 iter: 11 16:56:12 -5.17 -3.39 -540.480390 2 1 iter: 12 16:57:11 -5.33 -3.69 -540.479460 3 1 iter: 13 16:58:10 -5.45 -3.90 -540.478226 2 1 iter: 14 16:59:08 -5.86 -3.74 -540.478918 2 1 iter: 15 17:00:07 -6.21 -3.98 -540.478838 2 1 iter: 16 17:01:06 -6.25 -4.06 -540.479357 2 1 iter: 17 17:02:04 -6.45 -4.30 -540.479451 2 1 iter: 18 17:03:03 -6.51 -4.38 -540.479216 2 1 iter: 19 17:04:02 -6.43 -4.22 -540.479571 2 1 iter: 20 17:04:57 -6.61 -4.42 -540.480030 2 1 iter: 21 17:05:51 -6.96 -4.18 -540.479800 2 1 iter: 22 17:06:50 -7.35 -4.32 -540.479817 2 1 iter: 23 17:07:49 -7.20 -4.33 -540.479849 2 1 iter: 24 17:08:47 -7.08 -4.28 -540.479588 2 1 iter: 25 17:09:46 -7.55 -4.62 -540.479568 2 1 Converged after 25 iterations. Dipole moment: (-61.054832, -48.789075, -0.920982) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.696000 Potential: -599.213864 External: +0.000000 XC: -400.545429 Entropy (-ST): -1.787753 Local: +25.477602 -------------------------- Free energy: -541.373444 Extrapolated: -540.479568 Dipole-layer corrected work functions: 5.685785, 8.479965 eV Fermi level: -7.08288 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.17957 0.48301 0 338 -7.15702 0.45154 0 339 -7.05372 0.28508 0 340 -7.04815 0.27603 1 337 -7.14780 0.43789 1 338 -7.09391 0.35170 1 339 -7.06826 0.30901 1 340 -7.05639 0.28945 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00063 0.00080 -0.33170 1 O -0.00040 -0.00036 0.44416 2 O -0.45290 -0.00136 -0.66002 3 O 0.45256 -0.00140 -0.66018 4 O -0.00203 -0.00134 -0.01386 5 O 0.00812 0.00779 0.42037 6 O -0.00101 0.03052 -0.08491 7 O 0.00244 0.03120 -0.07965 8 O 0.02208 -0.00141 0.04969 9 O -0.01394 -0.00055 -0.23225 10 O -0.00548 0.02956 -0.02496 11 O 0.00403 0.02412 -0.02819 12 O 0.00159 0.00167 -0.04615 13 O -0.13007 -0.02929 0.05769 14 O 0.00025 -0.00611 -0.31434 15 O -0.00048 -0.00742 0.49012 16 O -0.45182 0.00001 -0.64818 17 O 0.45169 -0.00003 -0.64828 18 O -0.00651 0.00842 -0.02890 19 O 0.00902 -0.02457 0.48014 20 O -0.03475 0.00102 -0.07381 21 O 0.03579 0.00100 -0.07046 22 O 0.00370 -0.01056 0.00544 23 O -0.00000 0.04328 -0.01740 24 O 0.02181 0.00066 -0.04450 25 O -0.04493 -0.00035 -0.06626 26 O 0.00432 0.03818 -0.01451 27 O 0.02112 0.00118 -0.02847 28 O -0.01631 0.00184 -0.01935 29 O 0.00019 0.00820 -0.31385 30 O -0.00035 0.00620 0.48965 31 O -0.45275 0.00145 -0.65982 32 O 0.45245 0.00152 -0.65997 33 O -0.00516 -0.00448 -0.02692 34 O 0.01062 0.03517 0.47914 35 O -0.00170 -0.02827 -0.08472 36 O 0.00295 -0.02895 -0.07975 37 O 0.00084 0.03141 0.00122 38 O -0.00448 -0.05027 0.01214 39 O -0.00801 -0.02579 -0.01953 40 O 0.00167 -0.02046 -0.02056 41 O 0.00484 -0.01269 -0.01845 42 O -0.13402 0.00086 0.04323 43 O 0.13927 0.01631 0.06130 44 O 0.00011 0.00019 1.47087 45 O -0.00018 -0.00794 1.41963 46 O -0.00022 0.00705 1.41884 47 Ru 0.00033 0.00006 1.64520 48 Ru 0.00076 0.04549 -2.41357 49 Ru 0.00122 0.00399 0.00292 50 Ru -0.00416 0.06149 -0.32895 51 Ru -0.00188 0.00127 0.06449 52 Ru -0.00219 -0.02197 0.06084 53 Ti 0.00229 0.00965 -0.17761 54 Ru -0.00622 0.08653 0.03196 55 Ru 0.00015 -0.00416 1.62999 56 Ru 0.00079 0.00133 -2.38577 57 Ru 0.00157 -0.03295 0.27962 58 Ru -0.00297 -0.00041 -0.27167 59 Ru -0.00476 0.00681 0.01361 60 Ru -0.00525 -0.00098 0.04849 61 Ru -0.00107 0.00273 0.16304 62 Ru 0.00016 0.00417 1.62962 63 Ru 0.00073 -0.04645 -2.41333 64 Ru 0.00091 0.03682 0.27625 65 Ru -0.00443 -0.06544 -0.32814 66 Ru -0.00665 -0.00741 0.00982 67 Ru -0.00358 0.01876 0.05901 68 Ru -0.00663 -0.09128 0.03230 69 O 0.02089 -0.07949 0.00075 70 O 0.00023 0.09074 0.00135 71 O 0.03202 0.00060 0.26214 72 O 0.13230 -0.02144 0.06921 73 Ti -0.00143 -0.14419 -0.00501 74 Ti -0.00450 0.12560 0.00579 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199031 0.001104 20.127887 ( 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 -0.002320 0.001135 23.390088 ( 0.0000, 0.0000, 0.0000) 9 O 3.200837 0.001228 22.663998 ( 0.0000, 0.0000, 0.0000) 10 O 1.238417 1.551840 21.417096 ( 0.0000, 0.0000, 0.0000) 11 O 5.161263 1.553625 21.414670 ( 0.0000, 0.0000, 0.0000) 12 O 0.003664 0.001675 25.969116 ( 0.0000, 0.0000, 0.0000) 13 O 4.491461 1.560572 24.708280 ( 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 3.199054 3.119264 20.156879 ( 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 0.000406 3.159981 23.390119 ( 0.0000, 0.0000, 0.0000) 23 O 3.199588 3.100491 22.561093 ( 0.0000, 0.0000, 0.0000) 24 O 1.234011 4.665125 21.411029 ( 0.0000, 0.0000, 0.0000) 25 O 5.168135 4.665659 21.413303 ( 0.0000, 0.0000, 0.0000) 26 O 0.002513 3.096228 25.814363 ( 0.0000, 0.0000, 0.0000) 27 O 4.466037 4.667413 24.775770 ( 0.0000, 0.0000, 0.0000) 28 O 1.929845 4.666076 24.772427 ( 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 3.198792 6.209781 20.156564 ( 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 0.000477 6.168249 23.389849 ( 0.0000, 0.0000, 0.0000) 38 O 3.199510 6.230824 22.559153 ( 0.0000, 0.0000, 0.0000) 39 O 1.238391 7.778072 21.417294 ( 0.0000, 0.0000, 0.0000) 40 O 5.161998 7.776426 21.414089 ( 0.0000, 0.0000, 0.0000) 41 O 0.002781 6.233058 25.813552 ( 0.0000, 0.0000, 0.0000) 42 O 4.490927 7.770474 24.710444 ( 0.0000, 0.0000, 0.0000) 43 O 1.904541 7.772673 24.706366 ( 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 0.001649 0.001640 21.428976 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200096 1.528201 21.441841 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198121 0.002566 25.050773 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000822 1.505868 24.767900 ( 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 0.002968 3.111009 21.442920 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201211 4.664887 21.440094 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000443 4.664565 24.744587 ( 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 0.003297 6.218405 21.443550 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200376 7.802121 21.441565 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000606 7.824825 24.768293 ( 0.0000, 0.0000, 0.0000) 69 O 3.193781 6.286409 26.782366 ( 0.0000, 0.0000, 0.0000) 70 O 3.194038 3.045225 26.775530 ( 0.0000, 0.0000, 0.0000) 71 O 3.189405 0.001804 26.697991 ( 0.0000, 0.0000, 0.0000) 72 O 1.904390 1.558479 24.706137 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197446 6.230775 25.140778 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.198288 3.106391 25.133334 ( 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 17:12:08 -2.20 +inf -541.266714 3 1 iter: 2 17:13:07 -1.51 -2.12 -626.838868 35 1 iter: 3 17:14:05 -2.16 -1.16 -559.345281 37 1 iter: 4 17:15:04 -1.97 -1.47 -541.091518 36 1 iter: 5 17:16:02 -2.59 -2.29 -540.557583 4 1 iter: 6 17:17:00 -3.07 -2.67 -540.493421 3 1 iter: 7 17:17:59 -3.45 -3.04 -540.500063 3 1 iter: 8 17:18:57 -4.25 -2.82 -540.488000 3 1 iter: 9 17:19:56 -4.11 -3.17 -540.537979 3 1 iter: 10 17:20:54 -4.31 -2.75 -540.491667 2 1 iter: 11 17:21:53 -4.42 -3.17 -540.486138 3 1 iter: 12 17:22:51 -4.76 -3.33 -540.488805 3 1 iter: 13 17:23:50 -4.86 -3.22 -540.486443 2 1 iter: 14 17:24:48 -4.80 -3.25 -540.477450 3 1 iter: 15 17:25:47 -5.25 -3.57 -540.480939 3 1 iter: 16 17:26:46 -5.01 -3.59 -540.476632 3 1 iter: 17 17:27:44 -5.12 -3.56 -540.476775 2 1 iter: 18 17:28:39 -5.66 -3.55 -540.477326 3 1 iter: 19 17:29:35 -5.94 -3.77 -540.477476 3 1 iter: 20 17:30:33 -5.98 -3.91 -540.477740 2 1 iter: 21 17:31:31 -5.79 -3.95 -540.478923 2 1 iter: 22 17:32:30 -6.31 -4.14 -540.478554 2 1 iter: 23 17:33:28 -6.32 -4.33 -540.479216 2 1 iter: 24 17:34:27 -6.84 -4.07 -540.478543 2 1 iter: 25 17:35:26 -6.90 -4.48 -540.478208 2 1 iter: 26 17:36:24 -7.18 -4.55 -540.477951 2 1 iter: 27 17:37:23 -7.42 -4.24 -540.478495 2 1 Converged after 27 iterations. Dipole moment: (-61.071182, -48.820653, -0.921559) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.469437 Potential: -599.051690 External: +0.000000 XC: -400.465124 Entropy (-ST): -1.805198 Local: +25.471482 -------------------------- Free energy: -541.381094 Extrapolated: -540.478495 Dipole-layer corrected work functions: 5.685866, 8.481796 eV Fermi level: -7.08383 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.17482 0.47532 0 338 -7.15296 0.44417 0 339 -7.05976 0.29341 0 340 -7.05105 0.27917 1 337 -7.14408 0.43082 1 338 -7.09458 0.35124 1 339 -7.07097 0.31192 1 340 -7.05739 0.28951 Gap: 0.024 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00058 0.00109 -0.33059 1 O -0.00030 -0.00041 0.43513 2 O -0.45194 -0.00098 -0.65997 3 O 0.45164 -0.00101 -0.66010 4 O -0.00123 -0.00172 0.03462 5 O 0.00757 0.00738 0.45789 6 O -0.00334 0.02863 -0.08292 7 O 0.00462 0.02897 -0.07867 8 O 0.02283 0.00101 -0.00816 9 O 0.00396 -0.00008 -0.14398 10 O -0.00714 0.03091 -0.01609 11 O 0.00402 0.02387 -0.01935 12 O 0.00332 0.00428 -0.07423 13 O -0.02082 -0.14607 0.05223 14 O 0.00022 -0.00822 -0.31381 15 O -0.00021 -0.00862 0.48354 16 O -0.45082 0.00003 -0.64976 17 O 0.45070 -0.00001 -0.64981 18 O -0.00369 0.00002 -0.03291 19 O 0.00813 -0.02226 0.47474 20 O -0.02929 0.00126 -0.07833 21 O 0.03017 0.00117 -0.07586 22 O 0.00358 -0.06453 0.06998 23 O 0.00082 0.05198 -0.01803 24 O 0.00695 -0.00211 -0.03344 25 O -0.03455 -0.00627 -0.06375 26 O 0.00127 0.01309 -0.04674 27 O 0.06064 -0.00068 -0.04811 28 O -0.05191 0.00478 -0.04601 29 O 0.00015 0.01038 -0.31349 30 O -0.00005 0.00751 0.48318 31 O -0.45182 0.00106 -0.65981 32 O 0.45155 0.00111 -0.65992 33 O -0.00146 0.00259 -0.03053 34 O 0.00968 0.03548 0.47549 35 O -0.00363 -0.02652 -0.08302 36 O 0.00474 -0.02677 -0.07906 37 O 0.00522 0.09410 0.06422 38 O -0.00090 -0.05717 -0.00463 39 O -0.00919 -0.02691 -0.01456 40 O 0.00085 -0.02143 -0.01350 41 O 0.00680 0.01732 -0.05293 42 O -0.00876 0.12922 0.04775 43 O 0.02874 0.10421 0.05355 44 O 0.00011 0.00002 1.46336 45 O -0.00014 -0.00632 1.41934 46 O -0.00020 0.00555 1.41875 47 Ru 0.00028 0.00009 1.64619 48 Ru 0.00061 0.03750 -2.41114 49 Ru 0.00085 0.00341 -0.00670 50 Ru -0.00374 0.04583 -0.31929 51 Ru -0.00020 0.00093 0.03408 52 Ru -0.00104 -0.04583 0.11317 53 Ti -0.00068 0.00372 -0.07314 54 Ru -0.00453 0.09198 0.01656 55 Ru 0.00014 -0.00429 1.63211 56 Ru 0.00061 0.00096 -2.38750 57 Ru 0.00063 -0.01269 0.25949 58 Ru -0.00259 -0.00025 -0.27665 59 Ru -0.00600 0.00757 0.02389 60 Ru -0.00662 0.00267 0.02625 61 Ru -0.00027 0.00579 0.15136 62 Ru 0.00017 0.00430 1.63181 63 Ru 0.00059 -0.03811 -2.41087 64 Ru -0.00008 0.01720 0.25751 65 Ru -0.00399 -0.05044 -0.31824 66 Ru -0.00787 -0.00623 0.01744 67 Ru -0.00301 0.04004 0.11567 68 Ru -0.00431 -0.09468 0.01555 69 O -0.00067 -0.07247 0.01159 70 O -0.00346 0.07816 0.00419 71 O 0.01311 0.00186 0.14221 72 O 0.03005 -0.12131 0.04693 73 Ti -0.00644 -0.12559 0.03670 74 Ti -0.00903 0.08505 0.03491 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198971 0.001063 20.128149 ( 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 -0.001826 0.001161 23.391356 ( 0.0000, 0.0000, 0.0000) 9 O 3.200651 0.001230 22.658385 ( 0.0000, 0.0000, 0.0000) 10 O 1.238091 1.552555 21.416578 ( 0.0000, 0.0000, 0.0000) 11 O 5.161498 1.554185 21.414095 ( 0.0000, 0.0000, 0.0000) 12 O 0.003784 0.001744 25.966879 ( 0.0000, 0.0000, 0.0000) 13 O 4.489231 1.559360 24.709321 ( 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 3.198901 3.119637 20.155947 ( 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 0.000500 3.160126 23.390659 ( 0.0000, 0.0000, 0.0000) 23 O 3.199552 3.101423 22.561157 ( 0.0000, 0.0000, 0.0000) 24 O 1.234373 4.665145 21.410087 ( 0.0000, 0.0000, 0.0000) 25 O 5.167023 4.665611 21.411677 ( 0.0000, 0.0000, 0.0000) 26 O 0.002588 3.097988 25.815042 ( 0.0000, 0.0000, 0.0000) 27 O 4.466767 4.667417 24.774939 ( 0.0000, 0.0000, 0.0000) 28 O 1.929277 4.666126 24.771867 ( 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 3.198662 6.209503 20.155714 ( 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 0.000467 6.168444 23.390260 ( 0.0000, 0.0000, 0.0000) 38 O 3.199394 6.229699 22.559748 ( 0.0000, 0.0000, 0.0000) 39 O 1.238032 7.777472 21.416907 ( 0.0000, 0.0000, 0.0000) 40 O 5.162126 7.775980 21.413720 ( 0.0000, 0.0000, 0.0000) 41 O 0.002958 6.231865 25.814047 ( 0.0000, 0.0000, 0.0000) 42 O 4.488855 7.771430 24.711361 ( 0.0000, 0.0000, 0.0000) 43 O 1.906736 7.773417 24.708015 ( 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 0.001631 0.001682 21.430750 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200036 1.529045 21.441931 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198132 0.002666 25.051263 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000678 1.508187 24.768747 ( 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 0.002808 3.111467 21.443004 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200992 4.664939 21.440862 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000435 4.664634 24.747912 ( 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 0.003080 6.218031 21.443563 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200260 7.801090 21.441734 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000454 7.822501 24.769124 ( 0.0000, 0.0000, 0.0000) 69 O 3.194377 6.283129 26.782474 ( 0.0000, 0.0000, 0.0000) 70 O 3.193958 3.048015 26.775722 ( 0.0000, 0.0000, 0.0000) 71 O 3.189961 0.001812 26.702027 ( 0.0000, 0.0000, 0.0000) 72 O 1.906603 1.557535 24.707781 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197384 6.227519 25.140713 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.198170 3.109123 25.133649 ( 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 17:39:46 -3.21 +inf -540.771214 3 1 iter: 2 17:40:45 -1.93 -2.30 -578.184827 36 1 iter: 3 17:41:43 -2.59 -1.28 -548.682444 4 1 iter: 4 17:42:42 -2.33 -1.66 -540.634214 4 1 iter: 5 17:43:40 -3.02 -2.60 -540.504101 3 1 iter: 6 17:44:39 -3.52 -2.97 -540.487365 3 1 iter: 7 17:45:37 -3.85 -3.41 -540.482171 3 1 iter: 8 17:46:36 -4.65 -3.15 -540.485094 3 1 iter: 9 17:47:35 -4.65 -3.56 -540.490699 3 1 iter: 10 17:48:33 -5.10 -3.23 -540.486274 2 1 iter: 11 17:49:32 -5.33 -3.42 -540.483169 2 1 iter: 12 17:50:30 -5.65 -3.68 -540.483830 3 1 iter: 13 17:51:29 -5.64 -3.55 -540.481969 2 1 iter: 14 17:52:22 -5.63 -3.75 -540.480159 2 1 iter: 15 17:53:18 -6.02 -4.25 -540.480458 2 1 iter: 16 17:54:17 -6.09 -4.17 -540.479874 2 1 iter: 17 17:55:16 -6.29 -4.36 -540.479769 2 1 iter: 18 17:56:14 -6.66 -4.21 -540.480003 2 1 iter: 19 17:57:13 -6.99 -4.45 -540.480281 2 1 iter: 20 17:58:12 -7.09 -4.50 -540.479730 2 1 iter: 21 17:59:10 -7.38 -4.34 -540.479898 2 1 iter: 22 18:00:09 -7.28 -4.49 -540.479993 2 1 iter: 23 18:01:07 -7.36 -4.71 -540.480111 2 1 iter: 24 18:02:06 -7.51 -4.89 -540.480344 2 1 Converged after 24 iterations. Dipole moment: (-61.099583, -48.840030, -0.921331) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.471074 Potential: -599.058492 External: +0.000000 XC: -400.454283 Entropy (-ST): -1.809952 Local: +25.466333 -------------------------- Free energy: -541.385320 Extrapolated: -540.480344 Dipole-layer corrected work functions: 5.685335, 8.480574 eV Fermi level: -7.08295 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.17176 0.47233 0 338 -7.14977 0.44073 0 339 -7.05938 0.29422 0 340 -7.05138 0.28115 1 337 -7.14166 0.42846 1 338 -7.09368 0.35119 1 339 -7.07049 0.31259 1 340 -7.05689 0.29013 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00054 0.00119 -0.32993 1 O -0.00029 -0.00040 0.43603 2 O -0.45200 -0.00072 -0.65902 3 O 0.45174 -0.00075 -0.65913 4 O -0.00144 -0.00124 0.03983 5 O 0.00722 0.00721 0.46399 6 O -0.00399 0.02810 -0.08323 7 O 0.00519 0.02835 -0.07932 8 O 0.01765 0.00200 -0.00865 9 O -0.00566 0.00075 -0.07317 10 O -0.00903 0.02682 -0.00756 11 O 0.00592 0.02000 -0.00910 12 O 0.00390 0.00378 -0.08522 13 O 0.02825 -0.11280 0.04264 14 O 0.00019 -0.00792 -0.31419 15 O -0.00015 -0.00879 0.48266 16 O -0.45082 0.00003 -0.64921 17 O 0.45070 0.00000 -0.64924 18 O -0.00319 -0.01027 -0.02235 19 O 0.00786 -0.02138 0.47566 20 O -0.02837 0.00132 -0.08106 21 O 0.02915 0.00123 -0.07878 22 O 0.00260 -0.06491 0.06398 23 O 0.00089 0.04284 -0.00504 24 O -0.00552 -0.00150 -0.01946 25 O -0.02040 -0.00573 -0.04551 26 O -0.00154 0.00557 -0.01301 27 O 0.04581 -0.00257 -0.04501 28 O -0.03748 0.00334 -0.04309 29 O 0.00013 0.00996 -0.31389 30 O -0.00002 0.00772 0.48241 31 O -0.45189 0.00079 -0.65887 32 O 0.45165 0.00083 -0.65897 33 O -0.00144 0.01224 -0.01881 34 O 0.00924 0.03485 0.47630 35 O -0.00412 -0.02602 -0.08347 36 O 0.00517 -0.02618 -0.07981 37 O 0.00442 0.09218 0.05813 38 O -0.00031 -0.04792 0.00485 39 O -0.00963 -0.02283 -0.00777 40 O 0.00195 -0.01748 -0.00502 41 O 0.00463 0.01738 -0.01671 42 O 0.03619 0.10032 0.03787 43 O -0.01862 0.08150 0.03907 44 O 0.00011 -0.00004 1.46476 45 O -0.00014 -0.00590 1.42250 46 O -0.00019 0.00518 1.42199 47 Ru 0.00025 0.00010 1.64657 48 Ru 0.00056 0.03611 -2.40690 49 Ru 0.00082 0.00310 0.00283 50 Ru -0.00349 0.04213 -0.31522 51 Ru 0.00092 0.00078 0.01468 52 Ru -0.00119 -0.01651 0.07641 53 Ti -0.00382 -0.00151 0.04419 54 Ru -0.00033 0.05818 0.00184 55 Ru 0.00014 -0.00398 1.63293 56 Ru 0.00056 0.00082 -2.38469 57 Ru 0.00038 -0.00958 0.26026 58 Ru -0.00244 -0.00034 -0.27628 59 Ru -0.00612 0.00755 0.01938 60 Ru -0.00784 0.00124 -0.00527 61 Ru 0.00058 0.00516 0.09041 62 Ru 0.00017 0.00398 1.63265 63 Ru 0.00055 -0.03660 -2.40663 64 Ru -0.00023 0.01442 0.25821 65 Ru -0.00373 -0.04663 -0.31432 66 Ru -0.00803 -0.00603 0.01445 67 Ru -0.00312 0.01267 0.07990 68 Ru 0.00136 -0.05520 0.00010 69 O -0.00079 -0.07711 0.00891 70 O -0.00582 0.08194 0.00983 71 O 0.01189 0.00022 0.03727 72 O -0.02056 -0.09314 0.03404 73 Ti -0.00471 -0.07170 0.03094 74 Ti -0.00776 0.03381 0.02885 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198850 0.000985 20.129283 ( 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 -0.000843 0.001251 23.393210 ( 0.0000, 0.0000, 0.0000) 9 O 3.200087 0.001263 22.649334 ( 0.0000, 0.0000, 0.0000) 10 O 1.237400 1.554070 21.415771 ( 0.0000, 0.0000, 0.0000) 11 O 5.161998 1.555348 21.413203 ( 0.0000, 0.0000, 0.0000) 12 O 0.004045 0.001905 25.961821 ( 0.0000, 0.0000, 0.0000) 13 O 4.487336 1.556293 24.711529 ( 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 3.198617 3.119874 20.154280 ( 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 0.000673 3.159204 23.392433 ( 0.0000, 0.0000, 0.0000) 23 O 3.199513 3.103471 22.561341 ( 0.0000, 0.0000, 0.0000) 24 O 1.234645 4.665162 21.408508 ( 0.0000, 0.0000, 0.0000) 25 O 5.165173 4.665450 21.408666 ( 0.0000, 0.0000, 0.0000) 26 O 0.002629 3.100625 25.816407 ( 0.0000, 0.0000, 0.0000) 27 O 4.468484 4.667348 24.772925 ( 0.0000, 0.0000, 0.0000) 28 O 1.927945 4.666233 24.770301 ( 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 3.198432 6.209439 20.154256 ( 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 0.000508 6.170310 23.391750 ( 0.0000, 0.0000, 0.0000) 38 O 3.199216 6.227263 22.560891 ( 0.0000, 0.0000, 0.0000) 39 O 1.237301 7.776204 21.416273 ( 0.0000, 0.0000, 0.0000) 40 O 5.162377 7.775040 21.413189 ( 0.0000, 0.0000, 0.0000) 41 O 0.003269 6.230369 25.815105 ( 0.0000, 0.0000, 0.0000) 42 O 4.487274 7.773949 24.713259 ( 0.0000, 0.0000, 0.0000) 43 O 1.908819 7.775469 24.710981 ( 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 0.001634 0.001758 21.433446 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199923 1.530438 21.442922 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198034 0.002718 25.054269 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000514 1.512381 24.769890 ( 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 0.002451 3.112290 21.443423 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200499 4.665007 21.441500 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000449 4.664816 24.753668 ( 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 0.002600 6.217366 21.443813 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200028 7.799385 21.442919 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000326 7.818440 24.770201 ( 0.0000, 0.0000, 0.0000) 69 O 3.195298 6.276646 26.782700 ( 0.0000, 0.0000, 0.0000) 70 O 3.193697 3.053837 26.776278 ( 0.0000, 0.0000, 0.0000) 71 O 3.191004 0.001797 26.707780 ( 0.0000, 0.0000, 0.0000) 72 O 1.908614 1.555090 24.710690 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197240 6.222212 25.141080 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197875 3.113004 25.134547 ( 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 18:04:28 -2.76 +inf -541.269115 3 1 iter: 2 18:05:27 -1.48 -2.09 -629.861927 36 1 iter: 3 18:06:25 -2.22 -1.15 -562.173698 35 1 iter: 4 18:07:24 -1.97 -1.45 -541.296176 36 1 iter: 5 18:08:23 -2.53 -2.20 -540.571324 3 1 iter: 6 18:09:21 -3.00 -2.66 -540.499031 3 1 iter: 7 18:10:19 -3.33 -3.14 -540.505087 3 1 iter: 8 18:11:12 -4.17 -2.77 -540.485197 3 1 iter: 9 18:12:10 -4.28 -3.32 -540.523447 3 1 iter: 10 18:13:09 -4.47 -2.84 -540.496153 3 1 iter: 11 18:14:07 -4.80 -3.13 -540.487586 2 1 iter: 12 18:15:06 -5.12 -3.36 -540.488323 3 1 iter: 13 18:16:04 -5.15 -3.31 -540.485319 2 1 iter: 14 18:17:03 -5.07 -3.42 -540.479147 3 1 iter: 15 18:18:01 -5.57 -3.84 -540.480686 2 1 iter: 16 18:19:02 -5.60 -3.90 -540.479426 2 1 iter: 17 18:20:04 -5.74 -4.03 -540.479117 2 1 iter: 18 18:21:02 -6.06 -3.97 -540.479487 2 1 iter: 19 18:22:00 -6.42 -4.17 -540.479823 2 1 iter: 20 18:22:59 -6.78 -4.37 -540.479462 2 1 iter: 21 18:23:57 -6.41 -4.29 -540.479691 2 1 iter: 22 18:24:55 -6.59 -4.49 -540.480004 2 1 iter: 23 18:25:54 -6.92 -4.62 -540.479874 2 1 iter: 24 18:26:52 -7.31 -4.74 -540.480106 2 1 iter: 25 18:27:51 -7.75 -4.50 -540.480058 2 1 Converged after 25 iterations. Dipole moment: (-61.161718, -48.872502, -0.918828) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.765705 Potential: -599.278898 External: +0.000000 XC: -400.509991 Entropy (-ST): -1.819199 Local: +25.452724 -------------------------- Free energy: -541.389657 Extrapolated: -540.480058 Dipole-layer corrected work functions: 5.685978, 8.473622 eV Fermi level: -7.07980 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.16476 0.46700 0 338 -7.14221 0.43410 0 339 -7.05679 0.29515 0 340 -7.05015 0.28428 1 337 -7.13522 0.42341 1 338 -7.08991 0.35017 1 339 -7.06776 0.31329 1 340 -7.05424 0.29096 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00044 0.00137 -0.32948 1 O -0.00028 -0.00037 0.43893 2 O -0.45216 -0.00055 -0.65947 3 O 0.45195 -0.00057 -0.65957 4 O -0.00191 -0.00037 0.04885 5 O 0.00675 0.00689 0.47838 6 O -0.00527 0.02660 -0.08482 7 O 0.00629 0.02661 -0.08159 8 O 0.00769 0.00326 -0.00656 9 O -0.00894 0.00499 0.03024 10 O -0.01000 0.01724 0.00860 11 O 0.00528 0.00988 0.01191 12 O -0.00593 -0.00014 -0.08454 13 O 0.06937 -0.05291 0.03083 14 O 0.00015 -0.00759 -0.31484 15 O -0.00004 -0.00888 0.47992 16 O -0.45093 0.00004 -0.65046 17 O 0.45081 0.00003 -0.65047 18 O -0.00240 -0.01983 -0.00717 19 O 0.00731 -0.01927 0.47690 20 O -0.02657 0.00146 -0.08559 21 O 0.02719 0.00138 -0.08358 22 O 0.00095 -0.05863 0.04114 23 O 0.00053 0.02285 0.02118 24 O -0.02059 -0.00010 0.00930 25 O 0.00651 -0.00285 0.00235 26 O -0.00552 -0.01257 0.04015 27 O 0.01628 -0.00691 -0.03567 28 O -0.00769 -0.00046 -0.03408 29 O 0.00010 0.00937 -0.31458 30 O 0.00005 0.00789 0.47990 31 O -0.45207 0.00061 -0.65936 32 O 0.45187 0.00064 -0.65944 33 O -0.00137 0.01928 -0.00276 34 O 0.00827 0.03295 0.47765 35 O -0.00513 -0.02461 -0.08531 36 O 0.00605 -0.02454 -0.08224 37 O 0.00279 0.08182 0.03744 38 O 0.00108 -0.02733 0.02088 39 O -0.00843 -0.01319 0.00505 40 O 0.00154 -0.00755 0.01147 41 O 0.00146 0.01695 0.04250 42 O 0.06358 0.04776 0.02821 43 O -0.05148 0.03797 0.02050 44 O 0.00008 -0.00017 1.45946 45 O -0.00011 -0.00574 1.42084 46 O -0.00017 0.00514 1.42048 47 Ru 0.00020 0.00012 1.64637 48 Ru 0.00046 0.03326 -2.41166 49 Ru 0.00076 0.00242 0.02059 50 Ru -0.00299 0.03691 -0.30875 51 Ru 0.00171 0.00046 -0.01620 52 Ru -0.00119 0.04339 0.00223 53 Ti -0.00565 -0.01174 0.12667 54 Ru 0.00325 0.00601 -0.02496 55 Ru 0.00013 -0.00390 1.63348 56 Ru 0.00046 0.00056 -2.39120 57 Ru 0.00003 -0.00571 0.25617 58 Ru -0.00214 -0.00053 -0.27602 59 Ru -0.00662 0.00584 0.01142 60 Ru -0.01020 0.00050 -0.05404 61 Ru 0.00149 0.00450 -0.02024 62 Ru 0.00016 0.00387 1.63322 63 Ru 0.00049 -0.03354 -2.41138 64 Ru -0.00036 0.01110 0.25497 65 Ru -0.00319 -0.04111 -0.30810 66 Ru -0.00833 -0.00278 0.00867 67 Ru -0.00290 -0.04581 0.00799 68 Ru 0.00772 0.00752 -0.02811 69 O -0.00257 -0.07163 0.00160 70 O -0.00566 0.07531 0.01358 71 O 0.01225 -0.00225 -0.05190 72 O -0.06128 -0.04015 0.01684 73 Ti -0.00108 0.01913 0.01318 74 Ti -0.00354 -0.04558 0.01726 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198764 0.000944 20.130634 ( 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 -0.000269 0.001345 23.393871 ( 0.0000, 0.0000, 0.0000) 9 O 3.199717 0.001373 22.645697 ( 0.0000, 0.0000, 0.0000) 10 O 1.236935 1.555050 21.415557 ( 0.0000, 0.0000, 0.0000) 11 O 5.162295 1.556041 21.413011 ( 0.0000, 0.0000, 0.0000) 12 O 0.004031 0.001968 25.958224 ( 0.0000, 0.0000, 0.0000) 13 O 4.487862 1.554011 24.713087 ( 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 3.198452 3.119638 20.153404 ( 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 0.000767 3.157675 23.393932 ( 0.0000, 0.0000, 0.0000) 23 O 3.199508 3.104804 22.561732 ( 0.0000, 0.0000, 0.0000) 24 O 1.234425 4.665166 21.407970 ( 0.0000, 0.0000, 0.0000) 25 O 5.164473 4.665330 21.407395 ( 0.0000, 0.0000, 0.0000) 26 O 0.002550 3.101440 25.817560 ( 0.0000, 0.0000, 0.0000) 27 O 4.469599 4.667196 24.771396 ( 0.0000, 0.0000, 0.0000) 28 O 1.927154 4.666272 24.768987 ( 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 3.198311 6.209740 20.153546 ( 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 0.000577 6.172674 23.393074 ( 0.0000, 0.0000, 0.0000) 38 O 3.199159 6.225683 22.561702 ( 0.0000, 0.0000, 0.0000) 39 O 1.236843 7.775403 21.416071 ( 0.0000, 0.0000, 0.0000) 40 O 5.162505 7.774483 21.413145 ( 0.0000, 0.0000, 0.0000) 41 O 0.003429 6.230132 25.816167 ( 0.0000, 0.0000, 0.0000) 42 O 4.487833 7.775878 24.714622 ( 0.0000, 0.0000, 0.0000) 43 O 1.908744 7.777048 24.712640 ( 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 0.001660 0.001797 21.434331 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199855 1.531617 21.443654 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197902 0.002545 25.057037 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000487 1.514480 24.769972 ( 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 0.002176 3.112725 21.443859 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200106 4.665044 21.440906 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000479 4.664979 24.755950 ( 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 0.002242 6.217052 21.444121 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199880 7.798032 21.443834 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000390 7.816628 24.770200 ( 0.0000, 0.0000, 0.0000) 69 O 3.195632 6.272648 26.782801 ( 0.0000, 0.0000, 0.0000) 70 O 3.193495 3.057667 26.776736 ( 0.0000, 0.0000, 0.0000) 71 O 3.191673 0.001751 26.710057 ( 0.0000, 0.0000, 0.0000) 72 O 1.908324 1.553302 24.712256 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197156 6.220228 25.141532 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197683 3.113881 25.135286 ( 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 18:30:13 -3.29 +inf -540.741779 3 1 iter: 2 18:31:11 -1.96 -2.31 -575.671834 37 1 iter: 3 18:32:07 -2.61 -1.29 -547.978898 4 1 iter: 4 18:33:01 -2.39 -1.68 -540.614616 4 1 iter: 5 18:33:59 -3.09 -2.63 -540.500484 3 1 iter: 6 18:34:58 -3.62 -3.01 -540.487794 3 1 iter: 7 18:35:56 -3.93 -3.36 -540.479074 3 1 iter: 8 18:36:55 -4.75 -3.22 -540.482799 3 1 iter: 9 18:37:53 -4.88 -3.66 -540.486987 3 1 iter: 10 18:38:52 -5.28 -3.33 -540.483847 2 1 iter: 11 18:39:50 -5.49 -3.52 -540.481990 2 1 iter: 12 18:40:49 -5.65 -3.69 -540.481547 2 1 iter: 13 18:41:47 -5.71 -3.68 -540.479870 2 1 iter: 14 18:42:46 -5.81 -4.05 -540.478696 2 1 iter: 15 18:43:45 -6.31 -4.22 -540.479509 2 1 iter: 16 18:44:43 -6.36 -4.19 -540.478703 2 1 iter: 17 18:45:42 -6.55 -4.32 -540.478712 2 1 iter: 18 18:46:40 -6.91 -4.33 -540.479098 2 1 iter: 19 18:47:39 -7.24 -4.62 -540.479050 2 1 iter: 20 18:48:37 -7.61 -4.61 -540.478912 2 1 Converged after 20 iterations. Dipole moment: (-61.186842, -48.884655, -0.916497) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.073788 Potential: -599.510870 External: +0.000000 XC: -400.573411 Entropy (-ST): -1.825546 Local: +25.444353 -------------------------- Free energy: -541.391686 Extrapolated: -540.478912 Dipole-layer corrected work functions: 5.686608, 8.467180 eV Fermi level: -7.07689 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.15995 0.46432 0 338 -7.13771 0.43168 0 339 -7.05451 0.29617 0 340 -7.04800 0.28551 1 337 -7.13058 0.42072 1 338 -7.08640 0.34916 1 339 -7.06501 0.31354 1 340 -7.05168 0.29153 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=338, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00035 0.00148 -0.33201 1 O -0.00028 -0.00033 0.44130 2 O -0.45337 -0.00037 -0.65802 3 O 0.45320 -0.00037 -0.65811 4 O -0.00219 0.00009 0.04226 5 O 0.00653 0.00678 0.48138 6 O -0.00655 0.02516 -0.08608 7 O 0.00742 0.02499 -0.08331 8 O 0.00256 0.00357 -0.01631 9 O -0.00368 0.00450 0.03636 10 O -0.00672 0.01312 0.01266 11 O 0.00174 0.00558 0.01858 12 O -0.01392 -0.00172 -0.06288 13 O 0.04629 -0.01770 0.02997 14 O 0.00013 -0.00725 -0.31817 15 O 0.00001 -0.00819 0.47811 16 O -0.45214 0.00004 -0.64944 17 O 0.45203 0.00004 -0.64945 18 O -0.00220 -0.02354 -0.00288 19 O 0.00671 -0.01717 0.47731 20 O -0.02632 0.00155 -0.08793 21 O 0.02688 0.00148 -0.08604 22 O 0.00003 -0.05332 0.02222 23 O 0.00032 0.01313 0.02768 24 O -0.02151 0.00094 0.02023 25 O 0.01448 -0.00071 0.02331 26 O -0.00572 -0.01246 0.05337 27 O -0.00467 -0.00905 -0.02737 28 O 0.01420 -0.00296 -0.02630 29 O 0.00009 0.00887 -0.31789 30 O 0.00006 0.00723 0.47837 31 O -0.45329 0.00042 -0.65793 32 O 0.45312 0.00042 -0.65800 33 O -0.00153 0.02165 0.00169 34 O 0.00734 0.03093 0.47799 35 O -0.00631 -0.02325 -0.08664 36 O 0.00714 -0.02303 -0.08398 37 O 0.00172 0.07568 0.02272 38 O 0.00171 -0.01808 0.02391 39 O -0.00477 -0.00873 0.00818 40 O -0.00113 -0.00305 0.01601 41 O 0.00080 0.01038 0.05712 42 O 0.03611 0.01385 0.02908 43 O -0.02795 0.00918 0.01775 44 O 0.00005 -0.00023 1.45393 45 O -0.00009 -0.00545 1.41720 46 O -0.00014 0.00491 1.41691 47 Ru 0.00016 0.00013 1.64765 48 Ru 0.00040 0.03201 -2.41507 49 Ru 0.00071 0.00194 0.03671 50 Ru -0.00265 0.03519 -0.30788 51 Ru 0.00110 0.00052 -0.02599 52 Ru -0.00186 0.05639 -0.02814 53 Ti -0.00436 -0.01458 0.09693 54 Ru 0.00428 -0.01431 -0.03900 55 Ru 0.00013 -0.00351 1.63532 56 Ru 0.00040 0.00043 -2.39591 57 Ru -0.00013 -0.00553 0.25081 58 Ru -0.00190 -0.00068 -0.27748 59 Ru -0.00567 -0.00049 0.00426 60 Ru -0.00934 -0.00122 -0.06172 61 Ru 0.00215 0.00413 -0.05598 62 Ru 0.00015 0.00347 1.63506 63 Ru 0.00044 -0.03219 -2.41480 64 Ru -0.00035 0.01129 0.25047 65 Ru -0.00281 -0.03920 -0.30739 66 Ru -0.00688 0.00390 0.00313 67 Ru -0.00299 -0.05649 -0.02293 68 Ru 0.00845 0.02869 -0.04100 69 O -0.00400 -0.06533 -0.00295 70 O -0.00475 0.07831 0.00942 71 O 0.01245 -0.00295 -0.03584 72 O -0.03947 -0.00979 0.01626 73 Ti 0.00230 0.05137 -0.00684 74 Ti -0.00035 -0.06927 0.00270 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198521 0.000862 20.133830 ( 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 0.000927 0.001615 23.395502 ( 0.0000, 0.0000, 0.0000) 9 O 3.198887 0.001656 22.636225 ( 0.0000, 0.0000, 0.0000) 10 O 1.235790 1.557325 21.415247 ( 0.0000, 0.0000, 0.0000) 11 O 5.162982 1.557581 21.412896 ( 0.0000, 0.0000, 0.0000) 12 O 0.003658 0.002042 25.949656 ( 0.0000, 0.0000, 0.0000) 13 O 4.489141 1.550630 24.716842 ( 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 3.198029 3.118942 20.151345 ( 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 0.000965 3.154509 23.396630 ( 0.0000, 0.0000, 0.0000) 23 O 3.199466 3.107614 22.563275 ( 0.0000, 0.0000, 0.0000) 24 O 1.233747 4.665241 21.407176 ( 0.0000, 0.0000, 0.0000) 25 O 5.163096 4.665143 21.405221 ( 0.0000, 0.0000, 0.0000) 26 O 0.002326 3.103767 25.821797 ( 0.0000, 0.0000, 0.0000) 27 O 4.471475 4.666697 24.767921 ( 0.0000, 0.0000, 0.0000) 28 O 1.926135 4.666231 24.766094 ( 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 3.197972 6.210541 20.151937 ( 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 0.000674 6.177831 23.395488 ( 0.0000, 0.0000, 0.0000) 38 O 3.199020 6.222204 22.564154 ( 0.0000, 0.0000, 0.0000) 39 O 1.235756 7.773605 21.415756 ( 0.0000, 0.0000, 0.0000) 40 O 5.162777 7.773313 21.413313 ( 0.0000, 0.0000, 0.0000) 41 O 0.003807 6.228877 25.820234 ( 0.0000, 0.0000, 0.0000) 42 O 4.488944 7.778507 24.717989 ( 0.0000, 0.0000, 0.0000) 43 O 1.908614 7.779061 24.716718 ( 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 0.001711 0.001902 21.436256 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199651 1.535917 21.443353 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197594 0.001919 25.064764 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000481 1.519051 24.769685 ( 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 0.001495 3.113675 21.444553 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199098 4.665071 21.438788 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000594 4.665358 24.759533 ( 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 0.001364 6.216459 21.444598 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199487 7.793367 21.444010 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000611 7.812905 24.769737 ( 0.0000, 0.0000, 0.0000) 69 O 3.196563 6.262106 26.782812 ( 0.0000, 0.0000, 0.0000) 70 O 3.193003 3.067895 26.777814 ( 0.0000, 0.0000, 0.0000) 71 O 3.193417 0.001585 26.715969 ( 0.0000, 0.0000, 0.0000) 72 O 1.907553 1.550904 24.716209 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197108 6.217246 25.141693 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197359 3.114520 25.136512 ( 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 18:51:00 -2.63 +inf -540.780206 3 1 iter: 2 18:51:59 -2.03 -2.38 -569.003477 36 1 iter: 3 18:52:54 -2.27 -1.44 -540.645150 4 1 iter: 4 18:53:49 -2.78 -2.45 -540.497817 4 1 iter: 5 18:54:48 -3.62 -2.93 -540.474991 3 1 iter: 6 18:55:46 -3.91 -3.13 -540.478449 3 1 iter: 7 18:56:45 -4.44 -3.50 -540.476996 2 1 iter: 8 18:57:43 -4.87 -3.59 -540.474902 2 1 iter: 9 18:58:41 -4.94 -3.54 -540.478112 2 1 iter: 10 18:59:40 -5.21 -3.56 -540.476074 2 1 iter: 11 19:00:39 -5.36 -3.85 -540.473406 3 1 iter: 12 19:01:37 -5.53 -3.63 -540.475023 3 1 iter: 13 19:02:35 -5.71 -3.98 -540.474847 2 1 iter: 14 19:03:34 -5.88 -4.18 -540.473939 2 1 iter: 15 19:04:32 -6.43 -3.83 -540.474836 2 1 iter: 16 19:05:30 -6.62 -4.22 -540.474348 2 1 iter: 17 19:06:29 -6.50 -4.06 -540.474359 2 1 iter: 18 19:07:26 -6.40 -4.13 -540.474984 2 1 iter: 19 19:08:19 -6.25 -4.19 -540.475112 2 1 iter: 20 19:09:18 -6.62 -4.59 -540.474933 2 1 iter: 21 19:10:16 -6.77 -4.58 -540.475779 2 1 iter: 22 19:11:14 -7.20 -4.18 -540.475233 2 1 iter: 23 19:12:13 -7.36 -4.59 -540.475414 2 1 iter: 24 19:13:11 -7.59 -4.42 -540.475317 2 1 Converged after 24 iterations. Dipole moment: (-61.213909, -48.900334, -0.914505) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.569530 Potential: -599.879564 External: +0.000000 XC: -400.672017 Entropy (-ST): -1.838860 Local: +25.426164 -------------------------- Free energy: -541.394747 Extrapolated: -540.475317 Dipole-layer corrected work functions: 5.686093, 8.460623 eV Fermi level: -7.07336 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.15327 0.45985 0 338 -7.12955 0.42460 0 339 -7.05423 0.30155 0 340 -7.04368 0.28423 1 337 -7.12249 0.41362 1 338 -7.08300 0.34940 1 339 -7.06317 0.31637 1 340 -7.04879 0.29260 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 0.00168 -0.32934 1 O -0.00023 -0.00020 0.44622 2 O -0.45230 -0.00024 -0.65856 3 O 0.45223 -0.00020 -0.65861 4 O -0.00166 0.00079 0.02909 5 O 0.00608 0.00667 0.49231 6 O -0.00860 0.02143 -0.08524 7 O 0.00908 0.02089 -0.08354 8 O -0.00684 0.00319 -0.02778 9 O 0.00438 -0.00235 -0.00701 10 O 0.00068 0.00148 0.01853 11 O -0.00694 -0.00537 0.02822 12 O -0.02832 0.00022 0.01962 13 O -0.00014 0.03996 0.02881 14 O 0.00011 -0.00627 -0.31756 15 O 0.00015 -0.00670 0.47391 16 O -0.45121 0.00005 -0.65115 17 O 0.45110 0.00007 -0.65114 18 O -0.00069 -0.02950 -0.00111 19 O 0.00518 -0.01212 0.48099 20 O -0.02352 0.00172 -0.08885 21 O 0.02385 0.00163 -0.08749 22 O -0.00106 -0.05150 -0.01027 23 O 0.00024 -0.00352 0.03717 24 O -0.01267 0.00287 0.03269 25 O 0.02267 0.00270 0.05183 26 O -0.00595 -0.02561 0.05511 27 O -0.02343 -0.01087 -0.00880 28 O 0.03309 -0.00720 -0.01207 29 O 0.00009 0.00766 -0.31731 30 O 0.00012 0.00579 0.47494 31 O -0.45227 0.00027 -0.65848 32 O 0.45217 0.00022 -0.65852 33 O -0.00043 0.02597 0.00095 34 O 0.00523 0.02633 0.48152 35 O -0.00823 -0.01974 -0.08608 36 O 0.00872 -0.01914 -0.08432 37 O -0.00177 0.05293 -0.00296 38 O 0.00237 -0.00176 0.02625 39 O 0.00284 0.00152 0.01243 40 O -0.00645 0.00765 0.02150 41 O -0.00120 0.00693 0.06508 42 O -0.00769 -0.03610 0.03181 43 O 0.00518 -0.03234 0.01944 44 O -0.00002 -0.00039 1.45482 45 O -0.00004 -0.00473 1.42388 46 O -0.00008 0.00436 1.42374 47 Ru 0.00008 0.00015 1.64416 48 Ru 0.00025 0.02738 -2.40888 49 Ru 0.00042 0.00085 0.07361 50 Ru -0.00178 0.03033 -0.29782 51 Ru -0.00100 0.00111 -0.03731 52 Ru -0.00352 0.04717 -0.03554 53 Ti 0.00202 -0.01252 0.03400 54 Ru 0.00328 -0.03129 -0.02890 55 Ru 0.00011 -0.00310 1.63358 56 Ru 0.00022 0.00007 -2.39274 57 Ru -0.00058 -0.00463 0.23728 58 Ru -0.00123 -0.00108 -0.27297 59 Ru -0.00325 -0.01674 -0.00045 60 Ru -0.00614 -0.00375 -0.03828 61 Ru 0.00364 0.00335 -0.06704 62 Ru 0.00013 0.00303 1.63336 63 Ru 0.00031 -0.02728 -2.40866 64 Ru -0.00048 0.01115 0.23936 65 Ru -0.00184 -0.03396 -0.29775 66 Ru -0.00318 0.02146 0.00150 67 Ru -0.00328 -0.04404 -0.03297 68 Ru 0.00619 0.04338 -0.02810 69 O -0.00069 -0.06801 -0.01641 70 O 0.00267 0.06693 -0.00990 71 O 0.01064 -0.00444 -0.00261 72 O -0.00077 0.03589 0.01591 73 Ti 0.00799 0.07965 -0.02498 74 Ti 0.00490 -0.08126 -0.01312 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198213 0.000780 20.137285 ( 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 0.002092 0.001960 23.397940 ( 0.0000, 0.0000, 0.0000) 9 O 3.197912 0.001850 22.621886 ( 0.0000, 0.0000, 0.0000) 10 O 1.234427 1.559788 21.415022 ( 0.0000, 0.0000, 0.0000) 11 O 5.163725 1.559158 21.413046 ( 0.0000, 0.0000, 0.0000) 12 O 0.002825 0.002149 25.940776 ( 0.0000, 0.0000, 0.0000) 13 O 4.490131 1.549674 24.721222 ( 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 3.197517 3.118118 20.148764 ( 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 0.001180 3.151698 23.398426 ( 0.0000, 0.0000, 0.0000) 23 O 3.199372 3.110380 22.565816 ( 0.0000, 0.0000, 0.0000) 24 O 1.233129 4.665429 21.406593 ( 0.0000, 0.0000, 0.0000) 25 O 5.161576 4.665063 21.403419 ( 0.0000, 0.0000, 0.0000) 26 O 0.002045 3.107031 25.828309 ( 0.0000, 0.0000, 0.0000) 27 O 4.473050 4.666016 24.764277 ( 0.0000, 0.0000, 0.0000) 28 O 1.925608 4.666009 24.763177 ( 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 3.197530 6.211457 20.149876 ( 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 0.000628 6.182373 23.397110 ( 0.0000, 0.0000, 0.0000) 38 O 3.198817 6.218556 22.567686 ( 0.0000, 0.0000, 0.0000) 39 O 1.234494 7.771712 21.415521 ( 0.0000, 0.0000, 0.0000) 40 O 5.163063 7.772220 21.413729 ( 0.0000, 0.0000, 0.0000) 41 O 0.004233 6.226351 25.826669 ( 0.0000, 0.0000, 0.0000) 42 O 4.489709 7.778868 24.722035 ( 0.0000, 0.0000, 0.0000) 43 O 1.908614 7.779034 24.721890 ( 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 0.001723 0.002052 21.438733 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199338 1.542236 21.441157 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197363 0.001137 25.075194 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000457 1.524527 24.769828 ( 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 0.000694 3.114608 21.445019 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197875 4.665037 21.436579 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000785 4.665762 24.762868 ( 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 0.000342 6.216057 21.444943 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198968 7.786654 21.442382 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000829 7.808503 24.769730 ( 0.0000, 0.0000, 0.0000) 69 O 3.198109 6.247870 26.782374 ( 0.0000, 0.0000, 0.0000) 70 O 3.192569 3.080959 26.778753 ( 0.0000, 0.0000, 0.0000) 71 O 3.195609 0.001312 26.724053 ( 0.0000, 0.0000, 0.0000) 72 O 1.906885 1.550687 24.721243 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197253 6.215044 25.140971 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197160 3.114508 25.137405 ( 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 19:15:30 -2.43 +inf -540.916396 3 1 iter: 2 19:16:29 -1.70 -2.21 -598.812322 34 1 iter: 3 19:17:27 -2.41 -1.22 -556.027666 36 1 iter: 4 19:18:27 -2.16 -1.52 -540.895580 4 1 iter: 5 19:19:26 -2.77 -2.37 -540.526152 3 1 iter: 6 19:20:24 -3.26 -2.76 -540.479771 3 1 iter: 7 19:21:23 -3.60 -3.22 -540.470601 3 1 iter: 8 19:22:21 -4.37 -3.00 -540.471219 3 1 iter: 9 19:23:17 -4.50 -3.43 -540.493333 3 1 iter: 10 19:24:11 -4.89 -2.98 -540.474579 2 1 iter: 11 19:25:09 -4.96 -3.37 -540.473639 3 1 iter: 12 19:26:07 -5.27 -3.42 -540.473317 3 1 iter: 13 19:27:06 -5.28 -3.39 -540.471306 2 1 iter: 14 19:28:04 -5.20 -3.51 -540.466055 3 1 iter: 15 19:29:02 -5.65 -3.68 -540.468050 2 1 iter: 16 19:30:01 -5.48 -3.88 -540.465190 2 1 iter: 17 19:30:59 -5.73 -3.63 -540.465553 2 1 iter: 18 19:31:57 -5.98 -3.55 -540.465741 2 1 iter: 19 19:32:56 -6.32 -3.78 -540.466525 2 1 iter: 20 19:33:54 -6.30 -4.00 -540.466971 2 1 iter: 21 19:34:53 -6.18 -4.19 -540.467820 2 1 iter: 22 19:35:51 -6.69 -4.40 -540.467428 2 1 iter: 23 19:36:50 -6.58 -4.47 -540.468228 2 1 iter: 24 19:37:48 -7.02 -4.21 -540.467888 2 1 iter: 25 19:38:46 -7.19 -4.46 -540.467564 2 1 iter: 26 19:39:45 -7.06 -4.67 -540.467271 2 1 iter: 27 19:40:43 -7.59 -4.55 -540.467807 2 1 Converged after 27 iterations. Dipole moment: (-61.195524, -48.907981, -0.912544) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.944123 Potential: -600.151316 External: +0.000000 XC: -400.741645 Entropy (-ST): -1.855709 Local: +25.408885 -------------------------- Free energy: -541.395661 Extrapolated: -540.467807 Dipole-layer corrected work functions: 5.686268, 8.454849 eV Fermi level: -7.07056 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.14664 0.45436 0 338 -7.12225 0.41761 0 339 -7.05510 0.30762 0 340 -7.04054 0.28368 1 337 -7.11396 0.40455 1 338 -7.07965 0.34848 1 339 -7.06291 0.32060 1 340 -7.04577 0.29223 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00013 0.00196 -0.32892 1 O -0.00018 -0.00004 0.44929 2 O -0.45160 -0.00003 -0.65824 3 O 0.45164 0.00006 -0.65824 4 O -0.00084 0.00181 0.01257 5 O 0.00551 0.00675 0.50488 6 O -0.01127 0.01621 -0.08369 7 O 0.01126 0.01517 -0.08339 8 O -0.01129 0.00270 -0.02792 9 O 0.00581 -0.00701 0.01145 10 O 0.00866 -0.01232 0.02173 11 O -0.01752 -0.01595 0.03304 12 O -0.01272 0.00730 0.02039 13 O -0.05469 0.05999 0.02961 14 O 0.00007 -0.00567 -0.31920 15 O 0.00031 -0.00473 0.46793 16 O -0.45078 0.00005 -0.65253 17 O 0.45069 0.00009 -0.65250 18 O 0.00190 -0.03682 -0.00795 19 O 0.00306 -0.00658 0.48276 20 O -0.01993 0.00196 -0.09034 21 O 0.02005 0.00185 -0.08967 22 O -0.00287 -0.05057 -0.03089 23 O 0.00125 -0.01807 0.04974 24 O -0.00285 0.00428 0.04076 25 O 0.03042 0.00540 0.07063 26 O -0.00342 -0.05057 0.02348 27 O -0.03014 -0.00883 0.00895 28 O 0.03369 -0.00954 -0.00262 29 O 0.00008 0.00699 -0.31894 30 O 0.00022 0.00392 0.46963 31 O -0.45161 0.00006 -0.65821 32 O 0.45161 -0.00007 -0.65819 33 O 0.00147 0.03390 -0.01114 34 O 0.00249 0.02225 0.48354 35 O -0.01075 -0.01481 -0.08472 36 O 0.01085 -0.01370 -0.08420 37 O -0.00340 0.01584 -0.01241 38 O 0.00443 0.01907 0.03707 39 O 0.01028 0.00999 0.01351 40 O -0.01246 0.01600 0.02202 41 O -0.00457 0.02594 0.03224 42 O -0.05011 -0.04944 0.03550 43 O 0.03994 -0.03893 0.02852 44 O -0.00011 -0.00055 1.44934 45 O 0.00003 -0.00324 1.42673 46 O 0.00001 0.00305 1.42681 47 Ru -0.00001 0.00021 1.64186 48 Ru 0.00006 0.02013 -2.40691 49 Ru 0.00013 -0.00038 0.10913 50 Ru -0.00078 0.02354 -0.29163 51 Ru -0.00393 0.00215 -0.04567 52 Ru -0.00517 0.02514 -0.01967 53 Ti 0.00785 -0.00455 -0.02801 54 Ru 0.00165 -0.03747 -0.01832 55 Ru 0.00007 -0.00242 1.63352 56 Ru -0.00001 -0.00036 -2.39542 57 Ru -0.00109 -0.00035 0.21183 58 Ru -0.00045 -0.00143 -0.27375 59 Ru -0.00045 -0.02318 0.00245 60 Ru -0.00107 -0.00442 -0.01311 61 Ru 0.00538 0.00173 -0.06247 62 Ru 0.00010 0.00231 1.63331 63 Ru 0.00016 -0.01970 -2.40675 64 Ru -0.00068 0.00753 0.21761 65 Ru -0.00077 -0.02714 -0.29169 66 Ru 0.00082 0.02662 0.00558 67 Ru -0.00339 -0.02125 -0.02095 68 Ru 0.00302 0.03832 -0.01320 69 O 0.00012 -0.00288 -0.01239 70 O 0.02392 -0.00541 -0.01721 71 O 0.00660 -0.00178 0.01230 72 O 0.04579 0.04606 0.01995 73 Ti 0.01319 0.08488 -0.04072 74 Ti 0.00922 -0.07235 -0.03475 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198242 0.000821 20.137286 ( 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 0.001728 0.001967 23.396818 ( 0.0000, 0.0000, 0.0000) 9 O 3.198174 0.001743 22.624982 ( 0.0000, 0.0000, 0.0000) 10 O 1.234748 1.559267 21.415515 ( 0.0000, 0.0000, 0.0000) 11 O 5.163348 1.558676 21.413689 ( 0.0000, 0.0000, 0.0000) 12 O 0.002600 0.002216 25.942427 ( 0.0000, 0.0000, 0.0000) 13 O 4.489934 1.550472 24.721100 ( 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 3.197625 3.117506 20.149125 ( 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 0.001101 3.150867 23.397924 ( 0.0000, 0.0000, 0.0000) 23 O 3.199412 3.109742 22.566271 ( 0.0000, 0.0000, 0.0000) 24 O 1.232996 4.665459 21.407491 ( 0.0000, 0.0000, 0.0000) 25 O 5.162455 4.665141 21.405010 ( 0.0000, 0.0000, 0.0000) 26 O 0.001983 3.105442 25.827833 ( 0.0000, 0.0000, 0.0000) 27 O 4.472382 4.665925 24.764810 ( 0.0000, 0.0000, 0.0000) 28 O 1.926233 4.665887 24.763404 ( 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 3.197629 6.211987 20.150136 ( 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 0.000607 6.182612 23.396892 ( 0.0000, 0.0000, 0.0000) 38 O 3.198937 6.219320 22.567702 ( 0.0000, 0.0000, 0.0000) 39 O 1.234839 7.772136 21.415849 ( 0.0000, 0.0000, 0.0000) 40 O 5.162819 7.772634 21.414134 ( 0.0000, 0.0000, 0.0000) 41 O 0.004095 6.227399 25.826397 ( 0.0000, 0.0000, 0.0000) 42 O 4.489532 7.778304 24.722060 ( 0.0000, 0.0000, 0.0000) 43 O 1.908598 7.778615 24.721448 ( 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 0.001677 0.002057 21.437294 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199309 1.541765 21.441279 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197482 0.001077 25.073663 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000524 1.522873 24.769227 ( 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 0.000784 3.114053 21.445055 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198001 4.664970 21.436265 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000847 4.665756 24.760874 ( 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 0.000481 6.216599 21.445034 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198992 7.787258 21.442431 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000911 7.810118 24.769206 ( 0.0000, 0.0000, 0.0000) 69 O 3.197754 6.249801 26.782212 ( 0.0000, 0.0000, 0.0000) 70 O 3.192928 3.079195 26.778368 ( 0.0000, 0.0000, 0.0000) 71 O 3.195388 0.001302 26.722350 ( 0.0000, 0.0000, 0.0000) 72 O 1.906972 1.551239 24.720668 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197426 6.217235 25.140597 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197318 3.112712 25.136869 ( 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 19:42:47 -3.52 +inf -540.746452 3 1 iter: 2 19:43:46 -1.93 -2.30 -578.162829 36 1 iter: 3 19:44:44 -2.66 -1.28 -549.467628 4 1 iter: 4 19:45:43 -2.36 -1.64 -540.661528 4 1 iter: 5 19:46:41 -3.03 -2.55 -540.496388 3 1 iter: 6 19:47:40 -3.56 -2.98 -540.483044 3 1 iter: 7 19:48:38 -3.84 -3.28 -540.469041 3 1 iter: 8 19:49:36 -4.68 -3.19 -540.471193 2 1 iter: 9 19:50:35 -5.10 -3.82 -540.474278 2 1 iter: 10 19:51:33 -5.38 -3.57 -540.471619 2 1 iter: 11 19:52:31 -5.74 -3.95 -540.471236 2 1 iter: 12 19:53:30 -6.01 -4.00 -540.471280 2 1 iter: 13 19:54:28 -6.19 -3.93 -540.470334 2 1 iter: 14 19:55:27 -6.23 -4.29 -540.468883 2 1 iter: 15 19:56:25 -6.70 -4.08 -540.469875 2 1 iter: 16 19:57:24 -6.92 -4.43 -540.469351 2 1 iter: 17 19:58:22 -7.07 -4.38 -540.469150 2 1 iter: 18 19:59:20 -7.36 -4.25 -540.469439 2 1 iter: 19 20:00:13 -7.48 -4.54 -540.469461 2 1 Converged after 19 iterations. Dipole moment: (-61.160692, -48.902108, -0.913152) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.678383 Potential: -599.933062 External: +0.000000 XC: -400.697080 Entropy (-ST): -1.854945 Local: +25.409772 -------------------------- Free energy: -541.396933 Extrapolated: -540.469461 Dipole-layer corrected work functions: 5.687011, 8.457436 eV Fermi level: -7.07222 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.14867 0.45488 0 338 -7.12626 0.42127 0 339 -7.05716 0.30828 0 340 -7.04197 0.28330 1 337 -7.11667 0.40622 1 338 -7.08135 0.34853 1 339 -7.06383 0.31936 1 340 -7.04749 0.29232 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 0.00184 -0.32919 1 O -0.00018 -0.00004 0.44682 2 O -0.45368 -0.00020 -0.65741 3 O 0.45371 -0.00012 -0.65741 4 O -0.00063 0.00157 0.00481 5 O 0.00551 0.00717 0.49762 6 O -0.01147 0.01587 -0.08482 7 O 0.01149 0.01494 -0.08433 8 O -0.01124 0.00156 -0.03309 9 O 0.00490 -0.00583 -0.00517 10 O 0.01123 -0.01047 0.01353 11 O -0.01589 -0.01190 0.02082 12 O -0.01408 0.00632 0.02397 13 O -0.04488 0.04131 0.02369 14 O 0.00009 -0.00587 -0.31900 15 O 0.00024 -0.00485 0.46698 16 O -0.45282 0.00005 -0.65145 17 O 0.45273 0.00008 -0.65146 18 O 0.00227 -0.02654 -0.00235 19 O 0.00294 -0.00779 0.48246 20 O -0.02183 0.00190 -0.08924 21 O 0.02203 0.00179 -0.08856 22 O -0.00281 -0.04175 -0.02093 23 O 0.00248 -0.01125 0.03021 24 O 0.00002 0.00349 0.02914 25 O 0.01680 0.00502 0.05561 26 O -0.00189 -0.03618 -0.01266 27 O -0.01350 -0.00644 0.00787 28 O 0.01873 -0.00715 -0.00228 29 O 0.00010 0.00742 -0.31874 30 O 0.00017 0.00401 0.46848 31 O -0.45369 0.00023 -0.65735 32 O 0.45368 0.00012 -0.65735 33 O 0.00197 0.02400 -0.00603 34 O 0.00252 0.02343 0.48305 35 O -0.01108 -0.01445 -0.08576 36 O 0.01120 -0.01345 -0.08509 37 O -0.00272 0.00685 -0.00362 38 O 0.00491 0.01311 0.01993 39 O 0.01148 0.01046 0.00811 40 O -0.01209 0.01381 0.01368 41 O -0.00223 0.02067 -0.00109 42 O -0.04083 -0.03534 0.02965 43 O 0.03192 -0.02707 0.02174 44 O -0.00010 -0.00049 1.44173 45 O 0.00002 -0.00372 1.41818 46 O 0.00001 0.00349 1.41815 47 Ru 0.00001 0.00019 1.64731 48 Ru 0.00008 0.02090 -2.41385 49 Ru 0.00022 -0.00004 0.10468 50 Ru -0.00092 0.02589 -0.29768 51 Ru -0.00364 0.00142 -0.02442 52 Ru -0.00502 0.01268 -0.00748 53 Ti 0.00764 -0.00008 -0.03299 54 Ru 0.00019 -0.01246 -0.01315 55 Ru 0.00007 -0.00265 1.63861 56 Ru 0.00003 -0.00020 -2.40170 57 Ru -0.00085 -0.00286 0.21059 58 Ru -0.00060 -0.00144 -0.27584 59 Ru 0.00022 -0.01692 0.00133 60 Ru 0.00193 -0.00397 -0.00049 61 Ru 0.00460 -0.00083 -0.02070 62 Ru 0.00010 0.00257 1.63840 63 Ru 0.00017 -0.02063 -2.41371 64 Ru -0.00051 0.00967 0.21582 65 Ru -0.00094 -0.02961 -0.29765 66 Ru 0.00138 0.01879 0.00414 67 Ru -0.00313 -0.01049 -0.01090 68 Ru 0.00062 0.01285 -0.00865 69 O -0.00032 -0.00337 -0.01724 70 O 0.02073 -0.00812 -0.01826 71 O 0.00476 -0.00193 0.02138 72 O 0.03753 0.02955 0.01478 73 Ti 0.01155 0.04785 -0.03343 74 Ti 0.00725 -0.03860 -0.03168 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198342 0.000929 20.136665 ( 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 0.000681 0.001922 23.393626 ( 0.0000, 0.0000, 0.0000) 9 O 3.198881 0.001453 22.632949 ( 0.0000, 0.0000, 0.0000) 10 O 1.235806 1.557782 21.416509 ( 0.0000, 0.0000, 0.0000) 11 O 5.162315 1.557432 21.414919 ( 0.0000, 0.0000, 0.0000) 12 O 0.002034 0.002391 25.947454 ( 0.0000, 0.0000, 0.0000) 13 O 4.488895 1.552180 24.720389 ( 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 3.197955 3.116297 20.150354 ( 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 0.000878 3.149245 23.396671 ( 0.0000, 0.0000, 0.0000) 23 O 3.199572 3.108097 22.566712 ( 0.0000, 0.0000, 0.0000) 24 O 1.232883 4.665517 21.409463 ( 0.0000, 0.0000, 0.0000) 25 O 5.164312 4.665362 21.408804 ( 0.0000, 0.0000, 0.0000) 26 O 0.001909 3.101683 25.824859 ( 0.0000, 0.0000, 0.0000) 27 O 4.471028 4.665818 24.766476 ( 0.0000, 0.0000, 0.0000) 28 O 1.927466 4.665645 24.764254 ( 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 3.197930 6.212989 20.151027 ( 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 0.000557 6.182354 23.396425 ( 0.0000, 0.0000, 0.0000) 38 O 3.199286 6.221389 22.567041 ( 0.0000, 0.0000, 0.0000) 39 O 1.235897 7.773407 21.416513 ( 0.0000, 0.0000, 0.0000) 40 O 5.162136 7.773744 21.414855 ( 0.0000, 0.0000, 0.0000) 41 O 0.003787 6.229997 25.824072 ( 0.0000, 0.0000, 0.0000) 42 O 4.488596 7.777111 24.721772 ( 0.0000, 0.0000, 0.0000) 43 O 1.908946 7.777811 24.719920 ( 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 0.001546 0.002046 21.434253 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199233 1.539779 21.442029 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197846 0.001179 25.068562 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000629 1.519143 24.767924 ( 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 0.001100 3.112737 21.445040 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198532 4.664799 21.436245 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000981 4.665614 24.757185 ( 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 0.000941 6.217797 21.445173 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199081 7.789553 21.442851 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000998 7.813615 24.768119 ( 0.0000, 0.0000, 0.0000) 69 O 3.196794 6.255679 26.781605 ( 0.0000, 0.0000, 0.0000) 70 O 3.193889 3.073602 26.777193 ( 0.0000, 0.0000, 0.0000) 71 O 3.194644 0.001291 26.718101 ( 0.0000, 0.0000, 0.0000) 72 O 1.907684 1.552257 24.718847 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197860 6.221569 25.139692 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197706 3.109520 25.135323 ( 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 20:02:23 -2.85 +inf -541.293969 3 1 iter: 2 20:03:22 -1.63 -2.15 -604.329201 37 1 iter: 3 20:04:20 -1.88 -1.32 -541.015124 36 1 iter: 4 20:05:19 -2.44 -2.20 -540.537012 4 1 iter: 5 20:06:17 -3.22 -2.66 -540.495132 3 1 iter: 6 20:07:16 -3.56 -2.78 -540.475660 3 1 iter: 7 20:08:14 -3.95 -3.20 -540.473551 3 1 iter: 8 20:09:12 -4.31 -3.42 -540.473064 2 1 iter: 9 20:10:11 -4.61 -3.50 -540.474787 2 1 iter: 10 20:11:09 -5.03 -3.83 -540.474308 2 1 iter: 11 20:12:08 -5.42 -3.87 -540.473604 3 1 iter: 12 20:13:06 -5.50 -3.89 -540.475812 2 1 iter: 13 20:14:05 -5.92 -3.81 -540.474332 2 1 iter: 14 20:15:03 -6.02 -4.15 -540.474061 2 1 iter: 15 20:16:02 -6.32 -4.37 -540.474858 2 1 iter: 16 20:17:00 -6.52 -4.03 -540.473978 2 1 iter: 17 20:17:58 -6.86 -4.53 -540.473593 2 1 iter: 18 20:18:57 -7.02 -4.38 -540.473894 2 1 iter: 19 20:19:55 -7.26 -4.58 -540.473680 2 1 iter: 20 20:20:54 -7.66 -4.54 -540.473794 2 1 Converged after 20 iterations. Dipole moment: (-61.070747, -48.893343, -0.916138) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.134610 Potential: -599.512624 External: +0.000000 XC: -400.592214 Entropy (-ST): -1.847639 Local: +25.420252 -------------------------- Free energy: -541.397614 Extrapolated: -540.473794 Dipole-layer corrected work functions: 5.686538, 8.466023 eV Fermi level: -7.07628 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.15509 0.45828 0 338 -7.13387 0.42675 0 339 -7.06124 0.30832 0 340 -7.04478 0.28126 1 337 -7.12355 0.41067 1 338 -7.08629 0.34999 1 339 -7.06718 0.31817 1 340 -7.05168 0.29253 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.00153 -0.32923 1 O -0.00022 -0.00004 0.44581 2 O -0.45290 -0.00031 -0.65843 3 O 0.45287 -0.00024 -0.65844 4 O -0.00070 0.00089 -0.00303 5 O 0.00566 0.00792 0.47966 6 O -0.00963 0.01664 -0.08546 7 O 0.00976 0.01612 -0.08423 8 O -0.00460 -0.00113 -0.02717 9 O 0.00243 0.00025 -0.06662 10 O 0.00570 0.00164 -0.00420 11 O -0.00563 0.00271 -0.00324 12 O -0.01338 0.00158 0.02376 13 O 0.00412 -0.00724 0.01243 14 O 0.00013 -0.00542 -0.31798 15 O 0.00006 -0.00501 0.46974 16 O -0.45196 0.00003 -0.65166 17 O 0.45190 0.00005 -0.65168 18 O 0.00043 -0.00406 0.00463 19 O 0.00326 -0.01089 0.48688 20 O -0.02403 0.00168 -0.08594 21 O 0.02433 0.00159 -0.08502 22 O -0.00193 -0.02683 0.00593 23 O 0.00384 0.00949 -0.00038 24 O 0.00056 0.00080 -0.00073 25 O -0.01029 0.00132 0.00208 26 O 0.00208 0.01231 -0.02169 27 O 0.02690 -0.00144 -0.01025 28 O -0.01502 -0.00080 -0.01291 29 O 0.00012 0.00748 -0.31775 30 O 0.00003 0.00409 0.47085 31 O -0.45288 0.00037 -0.65834 32 O 0.45283 0.00028 -0.65835 33 O 0.00058 0.00212 0.00366 34 O 0.00327 0.02661 0.48737 35 O -0.00954 -0.01508 -0.08609 36 O 0.00973 -0.01449 -0.08478 37 O -0.00099 0.01262 0.00994 38 O 0.00368 -0.01023 -0.00278 39 O 0.00324 0.00228 -0.00358 40 O -0.00501 0.00147 -0.00214 41 O 0.00286 -0.00489 -0.01211 42 O 0.00505 0.00478 0.01621 43 O -0.00433 0.00522 0.01143 44 O -0.00006 -0.00031 1.45056 45 O -0.00000 -0.00423 1.42328 46 O -0.00002 0.00384 1.42302 47 Ru 0.00006 0.00017 1.64634 48 Ru 0.00015 0.02386 -2.40957 49 Ru 0.00053 0.00097 0.09775 50 Ru -0.00130 0.03268 -0.30367 51 Ru -0.00300 0.00101 0.00455 52 Ru -0.00278 -0.01138 0.02700 53 Ti 0.00329 0.00464 -0.00718 54 Ru -0.00132 0.00118 0.01039 55 Ru 0.00007 -0.00267 1.63699 56 Ru 0.00013 0.00019 -2.39617 57 Ru -0.00035 -0.00924 0.22057 58 Ru -0.00082 -0.00147 -0.27451 59 Ru 0.00111 -0.00331 0.00467 60 Ru 0.00505 -0.00156 0.03095 61 Ru 0.00333 -0.00149 0.02762 62 Ru 0.00010 0.00263 1.63678 63 Ru 0.00021 -0.02391 -2.40938 64 Ru -0.00022 0.01506 0.22403 65 Ru -0.00138 -0.03658 -0.30330 66 Ru 0.00207 0.00284 0.00760 67 Ru -0.00136 0.01100 0.02030 68 Ru -0.00178 -0.00497 0.01446 69 O 0.00182 -0.04065 -0.01838 70 O 0.00653 0.02853 -0.00813 71 O 0.00579 -0.00299 0.02392 72 O -0.00295 -0.00884 0.00875 73 Ti 0.00402 -0.02091 -0.01451 74 Ti 0.00213 0.01833 -0.01685 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198234 0.000913 20.137698 ( 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 0.001032 0.002022 23.394268 ( 0.0000, 0.0000, 0.0000) 9 O 3.198561 0.001501 22.627426 ( 0.0000, 0.0000, 0.0000) 10 O 1.235428 1.558589 21.416369 ( 0.0000, 0.0000, 0.0000) 11 O 5.162476 1.557967 21.414910 ( 0.0000, 0.0000, 0.0000) 12 O 0.001731 0.002479 25.944568 ( 0.0000, 0.0000, 0.0000) 13 O 4.488816 1.551781 24.722003 ( 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 3.197793 3.115985 20.149470 ( 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 0.000927 3.148103 23.397270 ( 0.0000, 0.0000, 0.0000) 23 O 3.199581 3.109092 22.567598 ( 0.0000, 0.0000, 0.0000) 24 O 1.232751 4.665593 21.409229 ( 0.0000, 0.0000, 0.0000) 25 O 5.163667 4.665357 21.408190 ( 0.0000, 0.0000, 0.0000) 26 O 0.001856 3.102905 25.826685 ( 0.0000, 0.0000, 0.0000) 27 O 4.471811 4.665594 24.765212 ( 0.0000, 0.0000, 0.0000) 28 O 1.927120 4.665561 24.763185 ( 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 3.197790 6.213325 20.150285 ( 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 0.000524 6.183777 23.397046 ( 0.0000, 0.0000, 0.0000) 38 O 3.199257 6.220117 22.568263 ( 0.0000, 0.0000, 0.0000) 39 O 1.235523 7.772808 21.416377 ( 0.0000, 0.0000, 0.0000) 40 O 5.162165 7.773406 21.414941 ( 0.0000, 0.0000, 0.0000) 41 O 0.003950 6.229111 25.825945 ( 0.0000, 0.0000, 0.0000) 42 O 4.488518 7.777304 24.723314 ( 0.0000, 0.0000, 0.0000) 43 O 1.909250 7.777901 24.721867 ( 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 0.001507 0.002112 21.435209 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199093 1.541728 21.441603 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197825 0.001014 25.071797 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000594 1.521051 24.768167 ( 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 0.000852 3.113028 21.445246 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198191 4.664774 21.435973 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001083 4.665725 24.758797 ( 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 0.000630 6.217672 21.445369 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198890 7.787460 21.442533 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001029 7.811970 24.768370 ( 0.0000, 0.0000, 0.0000) 69 O 3.197367 6.250723 26.781316 ( 0.0000, 0.0000, 0.0000) 70 O 3.193899 3.077989 26.777416 ( 0.0000, 0.0000, 0.0000) 71 O 3.195435 0.001186 26.721177 ( 0.0000, 0.0000, 0.0000) 72 O 1.907839 1.552056 24.720703 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197964 6.220405 25.139232 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197671 3.109963 25.135364 ( 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 20:22:58 -3.36 +inf -540.574059 2 1 iter: 2 20:23:57 -2.57 -2.62 -550.996350 3 1 iter: 3 20:24:55 -2.74 -1.59 -540.477448 4 1 iter: 4 20:25:54 -3.48 -3.12 -540.475792 3 1 iter: 5 20:26:52 -4.15 -3.32 -540.470615 3 1 iter: 6 20:27:50 -4.56 -3.67 -540.472555 3 1 iter: 7 20:28:49 -4.90 -3.92 -540.473617 2 1 iter: 8 20:29:47 -5.59 -3.80 -540.470288 2 1 iter: 9 20:30:46 -5.58 -3.51 -540.472452 2 1 iter: 10 20:31:44 -5.91 -4.07 -540.472649 2 1 iter: 11 20:32:43 -6.00 -4.04 -540.471633 2 1 iter: 12 20:33:41 -6.24 -4.05 -540.471905 2 1 iter: 13 20:34:39 -6.39 -4.35 -540.471840 2 1 iter: 14 20:35:38 -6.54 -4.43 -540.471496 2 1 iter: 15 20:36:36 -7.12 -4.53 -540.471761 2 1 iter: 16 20:37:34 -7.27 -4.72 -540.471530 2 1 iter: 17 20:38:27 -7.44 -4.61 -540.471629 2 1 Converged after 17 iterations. Dipole moment: (-61.062095, -48.903338, -0.915371) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +435.403279 Potential: -599.742778 External: +0.000000 XC: -400.624331 Entropy (-ST): -1.852960 Local: +25.418681 -------------------------- Free energy: -541.398109 Extrapolated: -540.471629 Dipole-layer corrected work functions: 5.686373, 8.463530 eV Fermi level: -7.07495 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.15228 0.45616 0 338 -7.13068 0.42388 0 339 -7.06089 0.30994 0 340 -7.04362 0.28153 1 337 -7.12018 0.40745 1 338 -7.08482 0.34977 1 339 -7.06673 0.31963 1 340 -7.05027 0.29241 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, n=338, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 0.00160 -0.32878 1 O -0.00021 -0.00007 0.44751 2 O -0.45287 -0.00018 -0.65787 3 O 0.45288 -0.00009 -0.65787 4 O -0.00054 0.00066 -0.00434 5 O 0.00536 0.00800 0.49114 6 O -0.01047 0.01479 -0.08533 7 O 0.01047 0.01404 -0.08462 8 O -0.00798 -0.00055 -0.02124 9 O 0.00193 -0.00262 -0.02755 10 O 0.00668 -0.00406 -0.00112 11 O -0.00791 -0.00217 0.00042 12 O -0.00935 0.00384 0.02159 13 O -0.01264 0.00398 0.01067 14 O 0.00010 -0.00548 -0.31746 15 O 0.00013 -0.00424 0.46806 16 O -0.45197 0.00005 -0.65185 17 O 0.45191 0.00007 -0.65185 18 O 0.00152 -0.00545 0.00330 19 O 0.00248 -0.00864 0.48731 20 O -0.02308 0.00180 -0.08591 21 O 0.02335 0.00172 -0.08519 22 O -0.00290 -0.01511 -0.00379 23 O 0.00463 -0.00138 0.01509 24 O 0.00026 0.00141 0.00661 25 O -0.00038 0.00276 0.01654 26 O 0.00192 -0.00766 -0.02472 27 O 0.02252 -0.00293 -0.00272 28 O -0.01399 -0.00322 -0.00939 29 O 0.00009 0.00759 -0.31726 30 O 0.00008 0.00341 0.46915 31 O -0.45286 0.00022 -0.65779 32 O 0.45284 0.00011 -0.65779 33 O 0.00143 0.00309 0.00015 34 O 0.00224 0.02504 0.48817 35 O -0.01031 -0.01332 -0.08592 36 O 0.01042 -0.01253 -0.08513 37 O -0.00087 -0.00871 0.00480 38 O 0.00520 0.00380 0.00928 39 O 0.00479 0.00613 -0.00154 40 O -0.00605 0.00571 -0.00020 41 O 0.00160 0.00685 -0.01523 42 O -0.01050 -0.00344 0.01735 43 O 0.00683 -0.00032 0.01201 44 O -0.00011 -0.00040 1.44894 45 O 0.00003 -0.00356 1.42533 46 O 0.00002 0.00326 1.42515 47 Ru 0.00003 0.00014 1.64611 48 Ru 0.00009 0.02131 -2.40768 49 Ru 0.00060 0.00060 0.11193 50 Ru -0.00104 0.03126 -0.30065 51 Ru -0.00405 0.00116 -0.00613 52 Ru -0.00219 0.00704 0.01754 53 Ti 0.00299 0.00503 -0.00807 54 Ru 0.00002 0.00454 0.01165 55 Ru 0.00005 -0.00228 1.63734 56 Ru 0.00006 0.00010 -2.39613 57 Ru -0.00032 -0.00638 0.21128 58 Ru -0.00063 -0.00150 -0.27417 59 Ru -0.00000 0.00304 0.01133 60 Ru 0.00355 -0.00033 0.02260 61 Ru 0.00510 0.00024 -0.00247 62 Ru 0.00008 0.00227 1.63716 63 Ru 0.00016 -0.02130 -2.40754 64 Ru -0.00011 0.01232 0.21677 65 Ru -0.00113 -0.03526 -0.30015 66 Ru 0.00088 -0.00412 0.01306 67 Ru -0.00094 -0.00757 0.01294 68 Ru 0.00029 -0.00924 0.01591 69 O 0.00163 -0.00475 -0.01858 70 O 0.01489 -0.00477 -0.01609 71 O 0.00421 -0.00211 0.01390 72 O 0.01000 -0.00075 0.00626 73 Ti 0.00536 0.00236 -0.01831 74 Ti 0.00501 0.00037 -0.01905 Writing to Ti-BDF-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 1.805 1.804 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 209.866 209.866 0.9% | Hamiltonian: 8.831 0.003 0.0% | Atomic: 1.196 0.014 0.0% | XC Correction: 1.182 1.182 0.0% | Calculate atomic Hamiltonians: 0.144 0.144 0.0% | Communicate: 3.775 3.775 0.0% | Hartree integrate/restrict: 0.061 0.061 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.145 0.875 0.0% | Communicate bwd 0: 0.238 0.238 0.0% | Communicate bwd 1: 0.252 0.252 0.0% | Communicate fwd 0: 0.218 0.218 0.0% | Communicate fwd 1: 0.267 0.267 0.0% | fft: 0.141 0.141 0.0% | fft2: 0.155 0.155 0.0% | XC 3D grid: 1.497 1.497 0.0% | vbar: 0.011 0.011 0.0% | LCAO initialization: 46.201 4.503 0.0% | LCAO eigensolver: 22.832 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.405 7.405 0.0% | Orbital Layouts: 15.348 15.348 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.056 0.056 0.0% | LCAO to grid: 15.495 15.495 0.1% | Set positions (LCAO WFS): 3.371 2.620 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: 0.415 0.415 0.0% | mktci: 0.330 0.330 0.0% | Redistribute: 0.021 0.021 0.0% | SCF-cycle: 21970.558 1.038 0.0% | Davidson: 21606.865 3502.080 15.2% |-----| Apply hamiltonian: 468.952 468.952 2.0% || Subspace diag: 3286.088 0.215 0.0% | calc_h_matrix: 1205.031 832.201 3.6% || Apply hamiltonian: 372.830 372.830 1.6% || diagonalize: 180.074 180.074 0.8% | rotate_psi: 1900.769 1900.769 8.2% |--| calc. matrices: 8721.027 6186.238 26.8% |----------| Apply hamiltonian: 2534.789 2534.789 11.0% |---| diagonalize: 1768.612 1768.612 7.7% |--| rotate_psi: 3860.106 3860.106 16.7% |------| Density: 47.640 0.013 0.0% | Atomic density matrices: 5.532 5.532 0.0% | Mix: 1.666 1.666 0.0% | Multipole moments: 0.508 0.508 0.0% | Pseudo density: 39.922 39.911 0.2% | Symmetrize density: 0.011 0.011 0.0% | Hamiltonian: 219.032 0.060 0.0% | Atomic: 29.054 0.358 0.0% | XC Correction: 28.697 28.697 0.1% | Calculate atomic Hamiltonians: 3.593 3.593 0.0% | Communicate: 93.190 93.190 0.4% | Hartree integrate/restrict: 1.431 1.431 0.0% | Poisson: 54.317 22.224 0.1% | Communicate bwd 0: 5.836 5.836 0.0% | Communicate bwd 1: 6.460 6.460 0.0% | Communicate fwd 0: 5.456 5.456 0.0% | Communicate fwd 1: 6.759 6.759 0.0% | fft: 3.571 3.571 0.0% | fft2: 4.012 4.012 0.0% | XC 3D grid: 37.133 37.133 0.2% | vbar: 0.252 0.252 0.0% | Orthonormalize: 95.983 0.013 0.0% | calc_s_matrix: 16.234 16.234 0.1% | inverse-cholesky: 41.692 41.692 0.2% | projections: 0.002 0.002 0.0% | rotate_psi_s: 38.041 38.041 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 841.278 841.278 3.6% || ------------------------------------------------------------------- Total: 23078.561 100.0% Memory usage: 509.40 MiB Date: Tue Aug 22 20:38:40 2023