___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node504.cluster Date: Mon Jan 10 21:33:55 2022 Arch: x86_64 Pid: 37340 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: -2860173.913566 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.84 MiB Calculator: 226.92 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 3.99 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: 219.50 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 410 Bands to converge: occupied states only Number of valence electrons: 676 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set O ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru 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 3.199795 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 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200620 6.217079 20.163982 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.002460 6.201986 23.409385 ( 0.0000, 0.0000, 0.0000) 37 O 3.201551 6.230132 22.549028 ( 0.0000, 0.0000, 0.0000) 38 O 1.243113 7.778979 21.418856 ( 0.0000, 0.0000, 0.0000) 39 O 5.158661 7.776831 21.415406 ( 0.0000, 0.0000, 0.0000) 40 O 0.001577 6.255736 25.790464 ( 0.0000, 0.0000, 0.0000) 41 O 4.440336 7.823284 24.712039 ( 0.0000, 0.0000, 0.0000) 42 O 1.958343 7.821216 24.698831 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001739 0.001433 21.409552 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200709 1.510098 21.465801 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198505 0.002414 24.987081 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000950 1.469066 24.750254 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004130 3.105384 21.446823 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203152 4.665098 21.435077 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000013 4.665785 24.744711 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004948 6.222338 21.445351 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201398 7.821100 21.464297 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001849 7.861025 24.750388 ( 0.0000, 0.0000, 0.0000) 68 O 3.183627 6.333066 26.785844 ( 0.0000, 0.0000, 0.0000) 69 O 3.194673 3.011203 26.773606 ( 0.0000, 0.0000, 0.0000) 70 O 3.186004 0.002402 26.659527 ( 0.0000, 0.0000, 0.0000) 71 O 1.957265 1.508029 24.697086 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196347 6.213369 25.146496 ( 0.0000, 0.0000, 0.0000) 73 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 21:35:51 +0.45 +inf -686.896863 3 1 iter: 2 21:36:46 +1.85 -1.02 -1935.764728 36 1 iter: 3 21:37:42 +0.11 -0.63 -578.953364 38 1 iter: 4 21:38:38 +1.12 -1.11 -662.109015 38 1 iter: 5 21:39:33 +0.99 -1.06 -597.281177 4 1 iter: 6 21:40:28 +0.26 -1.17 -570.074833 39 1 iter: 7 21:41:23 -0.59 -1.25 -594.656725 34 1 iter: 8 21:42:19 -0.58 -1.17 -535.528066 37 1 iter: 9 21:43:15 -0.26 -1.42 -538.727106 4 1 iter: 10 21:44:10 -0.57 -1.41 -535.506732 36 1 iter: 11 21:45:05 -0.82 -1.46 -536.402506 35 1 iter: 12 21:46:01 -1.04 -1.46 -532.796959 36 1 iter: 13 21:46:56 -1.39 -1.54 -537.225214 37 1 iter: 14 21:47:52 -1.29 -1.47 -555.830705 3 1 iter: 15 21:48:47 -1.54 -1.36 -532.258967 4 1 iter: 16 21:49:43 -1.62 -1.59 -530.741961 3 1 iter: 17 21:50:38 -1.71 -1.69 -534.291149 4 1 iter: 18 21:51:34 -2.08 -1.61 -531.023888 4 1 iter: 19 21:52:28 -2.09 -1.73 -531.231992 3 1 iter: 20 21:53:24 -2.20 -1.83 -532.905883 3 1 iter: 21 21:54:20 -2.39 -1.80 -531.084642 3 1 iter: 22 21:55:15 -2.36 -1.92 -531.081127 4 1 iter: 23 21:56:11 -2.47 -2.06 -530.484835 4 1 iter: 24 21:57:06 -2.78 -2.33 -530.374366 3 1 iter: 25 21:58:01 -2.90 -2.40 -530.339052 3 1 iter: 26 21:58:57 -2.71 -2.40 -532.695084 4 1 iter: 27 21:59:52 -2.77 -1.91 -530.287126 4 1 iter: 28 22:00:48 -3.04 -2.54 -530.233769 3 1 iter: 29 22:01:43 -3.36 -2.63 -530.219316 3 1 iter: 30 22:02:39 -3.55 -2.70 -530.211150 3 1 iter: 31 22:03:34 -3.68 -2.72 -530.220107 3 1 iter: 32 22:04:30 -3.51 -2.77 -530.300214 3 1 iter: 33 22:05:25 -3.80 -2.48 -530.201391 2 1 iter: 34 22:06:20 -4.22 -2.98 -530.186506 3 1 iter: 35 22:07:16 -4.32 -3.23 -530.185142 3 1 iter: 36 22:08:11 -4.55 -3.32 -530.182904 2 1 iter: 37 22:09:06 -4.72 -3.33 -530.194316 3 1 iter: 38 22:10:01 -4.81 -3.21 -530.182218 3 1 iter: 39 22:10:57 -5.27 -3.35 -530.190194 3 1 iter: 40 22:11:52 -5.14 -3.30 -530.182233 2 1 iter: 41 22:12:48 -5.21 -3.46 -530.183216 2 1 iter: 42 22:13:43 -5.27 -3.70 -530.182819 3 1 iter: 43 22:14:39 -5.43 -3.74 -530.184359 2 1 iter: 44 22:15:34 -6.16 -3.92 -530.183645 2 1 iter: 45 22:16:30 -6.24 -4.01 -530.184324 2 1 iter: 46 22:17:25 -6.75 -3.98 -530.183523 2 1 iter: 47 22:18:20 -6.47 -4.13 -530.185081 2 1 iter: 48 22:19:16 -6.85 -3.87 -530.184377 2 1 iter: 49 22:20:11 -6.65 -4.09 -530.183906 2 1 iter: 50 22:21:06 -6.97 -4.46 -530.183714 2 1 iter: 51 22:22:02 -7.35 -4.64 -530.183789 2 1 iter: 52 22:22:57 -7.45 -4.72 -530.183720 2 1 Converged after 52 iterations. Dipole moment: (-61.100901, -49.302503, -0.642678) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +403.980110 Potential: -568.992075 External: +0.000000 XC: -388.430898 Entropy (-ST): -1.687485 Local: +24.102886 -------------------------- Free energy: -531.027462 Extrapolated: -530.183720 Dipole-layer corrected work functions: 5.685901, 7.635730 eV Fermi level: -6.66082 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.75660 0.48180 0 337 -6.66301 0.33699 0 338 -6.64715 0.31059 0 339 -6.61988 0.26605 1 336 -6.74632 0.46775 1 337 -6.67824 0.36231 1 338 -6.65614 0.32554 1 339 -6.61407 0.25681 Gap: 0.007 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00065 -0.00029 -0.32481 1 O 0.00029 -0.00069 0.48651 2 O -0.45200 -0.00404 -0.66229 3 O 0.45319 -0.00392 -0.66096 4 O -0.02313 0.00120 0.01566 5 O 0.00316 0.00889 0.38604 6 O -0.00072 0.03542 -0.08228 7 O -0.00445 0.03311 -0.07838 8 O 0.02360 0.00916 0.06011 9 O -0.01063 -0.00376 0.06143 10 O -0.00973 -0.00637 -0.00405 11 O -0.03315 -0.00366 0.01889 12 O 0.00050 -0.00025 -0.03669 13 O -0.40201 0.55684 0.19609 14 O -0.00005 0.00735 -0.31963 15 O -0.00036 0.00595 0.51565 16 O -0.45301 -0.00006 -0.64669 17 O 0.45233 -0.00010 -0.64477 18 O -0.00591 -0.01853 0.04851 19 O 0.00387 -0.02606 0.44217 20 O -0.05861 0.00024 -0.03732 21 O 0.05712 0.00067 -0.03479 22 O 0.42739 0.19110 0.12655 23 O -0.13562 0.14261 0.40670 24 O 0.02528 0.00726 0.04083 25 O -0.04803 0.00876 -0.00774 26 O 0.76194 0.29303 -0.13213 27 O -2.54200 0.00292 -0.07574 28 O -0.00012 -0.00543 -0.31894 29 O -0.00045 -0.00718 0.51386 30 O -0.45190 0.00416 -0.66211 31 O 0.45314 0.00406 -0.66077 32 O -0.01035 0.02031 0.05862 33 O 0.00514 0.02765 0.43350 34 O -0.00205 -0.03243 -0.08189 35 O -0.00318 -0.03050 -0.07780 36 O 0.42725 -0.18903 0.13862 37 O -0.13702 -0.15521 0.42802 38 O -0.00372 0.00853 0.00264 39 O -0.04157 0.00868 0.02313 40 O 0.76999 -0.30588 -0.14125 41 O -0.37529 -0.56212 0.20465 42 O 0.04242 -0.40655 0.02068 43 O -0.00157 0.00036 1.48197 44 O -0.00099 -0.01132 1.41989 45 O -0.00095 0.01026 1.41903 46 Ru 0.00111 -0.00008 1.63762 47 Ru 0.00109 0.06717 -2.42179 48 Ru 0.00204 0.00532 0.01709 49 Ru 0.00098 0.09229 -0.33667 50 Ru -0.00299 -0.00338 -0.03891 51 Ru 0.06137 -0.08051 -0.12554 52 Ru -0.02585 -0.01841 -0.18919 53 Ru -0.05327 -0.15795 -0.05121 54 Ru -0.00112 -0.00642 1.62895 55 Ru 0.00073 0.00180 -2.38200 56 Ru 0.00517 -0.11436 0.27128 57 Ru 0.00543 -0.00325 -0.24594 58 Ru -0.02174 -0.06509 -0.08939 59 Ru 0.07469 -0.00626 -0.28854 60 Ru -0.41846 -0.01744 -0.04074 61 Ru -0.00113 0.00648 1.62857 62 Ru 0.00104 -0.06844 -2.42145 63 Ru 0.00535 0.11758 0.26066 64 Ru 0.00081 -0.09189 -0.33745 65 Ru -0.02465 0.07477 -0.07027 66 Ru 0.06059 0.08611 -0.12042 67 Ru -0.07555 0.14876 -0.04689 68 O -0.14146 -0.31082 -0.64705 69 O -0.18879 0.30766 -0.61745 70 O 0.01646 -0.00339 0.06978 71 O 0.05373 0.40227 0.02595 72 Ti 0.96313 1.70108 0.41373 73 Ti 0.98000 -1.71756 0.39836 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 Ru 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 3.199465 0.001263 20.132672 ( 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 -0.002742 0.000623 23.369417 ( 0.0000, 0.0000, 0.0000) 9 O 3.206171 0.001455 22.771153 ( 0.0000, 0.0000, 0.0000) 10 O 1.243508 1.550099 21.420469 ( 0.0000, 0.0000, 0.0000) 11 O 5.156153 1.551842 21.417909 ( 0.0000, 0.0000, 0.0000) 12 O 0.002018 0.001817 25.982781 ( 0.0000, 0.0000, 0.0000) 13 O 4.435593 1.514313 24.713056 ( 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 3.200193 3.110965 20.166119 ( 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 0.006052 3.132335 23.411165 ( 0.0000, 0.0000, 0.0000) 23 O 3.198935 3.105487 22.561520 ( 0.0000, 0.0000, 0.0000) 24 O 1.231832 4.663950 21.415464 ( 0.0000, 0.0000, 0.0000) 25 O 5.174561 4.664368 21.419215 ( 0.0000, 0.0000, 0.0000) 26 O 0.012604 3.078644 25.787391 ( 0.0000, 0.0000, 0.0000) 27 O 4.423101 4.667579 24.773557 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200473 6.217369 20.164820 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.008564 6.199285 23.411365 ( 0.0000, 0.0000, 0.0000) 37 O 3.199594 6.227914 22.555143 ( 0.0000, 0.0000, 0.0000) 38 O 1.243060 7.779101 21.418894 ( 0.0000, 0.0000, 0.0000) 39 O 5.158067 7.776955 21.415737 ( 0.0000, 0.0000, 0.0000) 40 O 0.012577 6.251366 25.788446 ( 0.0000, 0.0000, 0.0000) 41 O 4.434975 7.815254 24.714963 ( 0.0000, 0.0000, 0.0000) 42 O 1.958949 7.815408 24.699127 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001697 0.001385 21.408996 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201586 1.508947 21.464007 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198136 0.002151 24.984378 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000189 1.466810 24.749523 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003819 3.104454 21.445546 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204219 4.665008 21.430955 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.005964 4.665536 24.744129 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004596 6.223406 21.444347 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202264 7.822330 21.462576 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000770 7.863151 24.749718 ( 0.0000, 0.0000, 0.0000) 68 O 3.181606 6.328626 26.776600 ( 0.0000, 0.0000, 0.0000) 69 O 3.191976 3.015599 26.764785 ( 0.0000, 0.0000, 0.0000) 70 O 3.186239 0.002354 26.660524 ( 0.0000, 0.0000, 0.0000) 71 O 1.958032 1.513776 24.697457 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.210106 6.237670 25.152406 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.211237 3.095048 25.139010 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:25:07 -1.91 +inf -531.425509 4 1 iter: 2 22:26:03 -1.48 -2.13 -600.522335 35 1 iter: 3 22:26:59 -1.79 -1.26 -530.709394 37 1 iter: 4 22:27:54 -2.45 -2.40 -530.536023 3 1 iter: 5 22:28:50 -3.20 -2.54 -530.468443 3 1 iter: 6 22:29:46 -3.53 -2.79 -530.447011 3 1 iter: 7 22:30:41 -3.71 -2.98 -530.435641 3 1 iter: 8 22:31:36 -3.58 -2.92 -530.446158 3 1 iter: 9 22:32:32 -3.94 -3.02 -530.428301 3 1 iter: 10 22:33:28 -4.09 -3.38 -530.432270 3 1 iter: 11 22:34:23 -4.58 -3.41 -530.431591 3 1 iter: 12 22:35:18 -4.66 -3.32 -530.437771 3 1 iter: 13 22:36:14 -4.82 -3.22 -530.428692 3 1 iter: 14 22:37:09 -5.04 -3.65 -530.433865 3 1 iter: 15 22:38:05 -5.24 -3.40 -530.430886 2 1 iter: 16 22:39:00 -5.32 -3.57 -530.430245 2 1 iter: 17 22:39:56 -5.44 -3.73 -530.429611 3 1 iter: 18 22:40:51 -5.65 -3.59 -530.429970 3 1 iter: 19 22:41:46 -5.70 -3.76 -530.426724 2 1 iter: 20 22:42:42 -6.16 -3.70 -530.428421 2 1 iter: 21 22:43:38 -6.29 -4.14 -530.428058 2 1 iter: 22 22:44:33 -6.40 -4.27 -530.427717 2 1 iter: 23 22:45:28 -6.33 -4.30 -530.428109 2 1 iter: 24 22:46:24 -6.66 -4.37 -530.428462 2 1 iter: 25 22:47:19 -6.66 -4.30 -530.427530 2 1 iter: 26 22:48:15 -7.08 -4.33 -530.428015 2 1 iter: 27 22:49:10 -7.39 -4.64 -530.428090 2 1 iter: 28 22:50:06 -7.74 -4.73 -530.427917 2 1 Converged after 28 iterations. Dipole moment: (-62.622414, -49.282481, -0.638592) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +407.878871 Potential: -572.214614 External: +0.000000 XC: -389.339270 Entropy (-ST): -1.683676 Local: +24.088934 -------------------------- Free energy: -531.269755 Extrapolated: -530.427917 Dipole-layer corrected work functions: 5.685707, 7.623140 eV Fermi level: -6.65442 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.75002 0.48154 0 337 -6.65680 0.33730 0 338 -6.63910 0.30785 0 339 -6.60925 0.25930 1 336 -6.73910 0.46659 1 337 -6.67192 0.36241 1 338 -6.64979 0.32561 1 339 -6.60970 0.26002 Gap: 0.007 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00070 -0.00022 -0.32610 1 O 0.00103 -0.00070 0.48905 2 O -0.45275 -0.00392 -0.66319 3 O 0.45382 -0.00375 -0.66189 4 O -0.01909 0.00151 -0.01921 5 O 0.00183 0.00861 0.38444 6 O 0.00093 0.03549 -0.08033 7 O -0.00532 0.03354 -0.07702 8 O 0.00499 0.00812 0.06134 9 O -0.00067 -0.00265 0.06396 10 O -0.00062 -0.01125 -0.00955 11 O -0.02850 -0.00154 0.01701 12 O -0.00555 -0.00076 -0.00619 13 O -0.17491 0.39959 0.18032 14 O 0.00027 0.00740 -0.31977 15 O 0.00011 0.00754 0.51410 16 O -0.45404 -0.00007 -0.64766 17 O 0.45346 -0.00010 -0.64552 18 O 0.00087 -0.03564 0.02617 19 O -0.00152 -0.02955 0.43895 20 O -0.05868 0.00033 -0.03470 21 O 0.05684 0.00070 -0.03231 22 O 0.37719 0.15814 0.08419 23 O -0.12055 0.11411 0.21013 24 O 0.01706 0.00708 0.01002 25 O -0.03424 0.00812 -0.01943 26 O 0.65996 0.24388 -0.12817 27 O -1.95010 0.00996 -0.13408 28 O 0.00021 -0.00552 -0.31908 29 O 0.00004 -0.00869 0.51236 30 O -0.45266 0.00404 -0.66301 31 O 0.45379 0.00390 -0.66169 32 O -0.00232 0.03736 0.03315 33 O -0.00033 0.03177 0.43121 34 O -0.00041 -0.03259 -0.07988 35 O -0.00404 -0.03096 -0.07641 36 O 0.37710 -0.16083 0.09403 37 O -0.12757 -0.14158 0.26941 38 O 0.00423 0.01317 -0.00259 39 O -0.03713 0.00584 0.02296 40 O 0.67089 -0.24642 -0.13340 41 O -0.16183 -0.40056 0.17986 42 O -0.06347 -0.24139 0.00327 43 O -0.00124 0.00033 1.47693 44 O -0.00122 -0.01046 1.41433 45 O -0.00119 0.00943 1.41348 46 Ru 0.00093 -0.00007 1.63897 47 Ru 0.00127 0.06790 -2.42152 48 Ru -0.00135 0.00525 0.00704 49 Ru -0.00006 0.09203 -0.33882 50 Ru 0.01099 -0.00101 -0.03334 51 Ru 0.03059 0.01957 -0.02349 52 Ru -0.18168 -0.01266 -0.08304 53 Ru 0.02200 -0.04945 -0.06196 54 Ru -0.00107 -0.00600 1.62997 55 Ru 0.00102 0.00174 -2.38016 56 Ru 0.00347 -0.11763 0.26405 57 Ru 0.00606 -0.00270 -0.24694 58 Ru 0.01230 -0.01658 -0.04019 59 Ru 0.03709 -0.00159 -0.08989 60 Ru -0.79135 -0.01184 -0.02944 61 Ru -0.00108 0.00605 1.62962 62 Ru 0.00124 -0.06913 -2.42112 63 Ru 0.00354 0.12072 0.25498 64 Ru -0.00022 -0.09224 -0.33937 65 Ru 0.01042 0.02566 -0.02430 66 Ru 0.02914 -0.02129 -0.01720 67 Ru 0.00856 0.03851 -0.05804 68 O -0.13722 -0.26456 0.08617 69 O -0.20698 0.20241 0.09714 70 O 0.02426 -0.00381 -0.06061 71 O -0.05387 0.23994 0.00544 72 Ti 0.86212 1.41114 -0.23446 73 Ti 0.86146 -1.39096 -0.22505 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 Ru 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 3.199082 0.001290 20.132472 ( 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 -0.002559 0.000782 23.370579 ( 0.0000, 0.0000, 0.0000) 9 O 3.206111 0.001400 22.772358 ( 0.0000, 0.0000, 0.0000) 10 O 1.243453 1.549908 21.420313 ( 0.0000, 0.0000, 0.0000) 11 O 5.155588 1.551803 21.418242 ( 0.0000, 0.0000, 0.0000) 12 O 0.001941 0.001805 25.982518 ( 0.0000, 0.0000, 0.0000) 13 O 4.431185 1.522667 24.716563 ( 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 3.200177 3.110368 20.166723 ( 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 0.013471 3.135502 23.412968 ( 0.0000, 0.0000, 0.0000) 23 O 3.196568 3.107795 22.566453 ( 0.0000, 0.0000, 0.0000) 24 O 1.232196 4.664085 21.415801 ( 0.0000, 0.0000, 0.0000) 25 O 5.173844 4.664526 21.418901 ( 0.0000, 0.0000, 0.0000) 26 O 0.025653 3.083520 25.784932 ( 0.0000, 0.0000, 0.0000) 27 O 4.383167 4.667736 24.771282 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200390 6.218000 20.165572 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.015981 6.196089 23.413367 ( 0.0000, 0.0000, 0.0000) 37 O 3.197121 6.225154 22.561025 ( 0.0000, 0.0000, 0.0000) 38 O 1.243102 7.779330 21.418870 ( 0.0000, 0.0000, 0.0000) 39 O 5.157339 7.777080 21.416175 ( 0.0000, 0.0000, 0.0000) 40 O 0.025820 6.246392 25.785869 ( 0.0000, 0.0000, 0.0000) 41 O 4.430881 7.806861 24.718504 ( 0.0000, 0.0000, 0.0000) 42 O 1.958243 7.810028 24.699271 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001840 0.001355 21.408335 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202315 1.508845 21.463076 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195417 0.001883 24.982293 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000251 1.465353 24.748394 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003892 3.103908 21.444547 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205104 4.664956 21.428301 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.019260 4.665284 24.743515 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004628 6.224128 21.443666 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202968 7.822435 21.461759 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000534 7.864407 24.748666 ( 0.0000, 0.0000, 0.0000) 68 O 3.178973 6.323370 26.774761 ( 0.0000, 0.0000, 0.0000) 69 O 3.188122 3.019952 26.763243 ( 0.0000, 0.0000, 0.0000) 70 O 3.186664 0.002283 26.659989 ( 0.0000, 0.0000, 0.0000) 71 O 1.957517 1.519114 24.697658 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.226998 6.265911 25.151019 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.228200 3.067017 25.137684 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:52:16 -1.84 +inf -530.967315 4 1 iter: 2 22:53:12 -1.93 -2.38 -557.342984 33 1 iter: 3 22:54:08 -2.26 -1.43 -530.740738 4 1 iter: 4 22:55:03 -2.82 -2.61 -530.670820 3 1 iter: 5 22:55:58 -3.48 -2.81 -530.654574 3 1 iter: 6 22:56:53 -3.73 -3.11 -530.650787 3 1 iter: 7 22:57:49 -3.96 -3.19 -530.647325 3 1 iter: 8 22:58:44 -3.98 -2.94 -530.644840 2 1 iter: 9 22:59:39 -4.11 -3.32 -530.646633 2 1 iter: 10 23:00:35 -4.28 -3.29 -530.641697 3 1 iter: 11 23:01:30 -4.70 -3.48 -530.643107 3 1 iter: 12 23:02:26 -4.92 -3.46 -530.650388 3 1 iter: 13 23:03:21 -5.20 -3.25 -530.642571 2 1 iter: 14 23:04:16 -5.46 -3.69 -530.642378 2 1 iter: 15 23:05:11 -5.70 -3.81 -530.642760 2 1 iter: 16 23:06:07 -5.71 -3.76 -530.640770 2 1 iter: 17 23:07:03 -6.01 -3.82 -530.640980 3 1 iter: 18 23:07:58 -6.42 -4.02 -530.641779 2 1 iter: 19 23:08:53 -6.46 -4.10 -530.640927 2 1 iter: 20 23:09:49 -6.41 -4.14 -530.640507 2 1 iter: 21 23:10:44 -6.49 -3.97 -530.641151 2 1 iter: 22 23:11:40 -6.67 -4.42 -530.640901 2 1 iter: 23 23:12:35 -6.62 -4.31 -530.641211 2 1 iter: 24 23:13:31 -6.63 -4.39 -530.641794 2 1 iter: 25 23:14:26 -7.25 -4.30 -530.641404 2 1 iter: 26 23:15:21 -7.40 -4.56 -530.641183 2 1 Converged after 26 iterations. Dipole moment: (-64.208633, -49.265430, -0.647199) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +410.631301 Potential: -574.533002 External: +0.000000 XC: -389.984807 Entropy (-ST): -1.680304 Local: +24.085477 -------------------------- Free energy: -531.481335 Extrapolated: -530.641183 Dipole-layer corrected work functions: 5.685577, 7.649123 eV Fermi level: -6.66735 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.76304 0.48167 0 337 -6.66997 0.33771 0 338 -6.65115 0.30639 0 339 -6.61674 0.25074 1 336 -6.75193 0.46646 1 337 -6.68522 0.36303 1 338 -6.66320 0.32642 1 339 -6.62644 0.26608 Gap: 0.007 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00070 -0.00013 -0.32701 1 O 0.00179 -0.00075 0.48898 2 O -0.45264 -0.00400 -0.66336 3 O 0.45359 -0.00378 -0.66200 4 O -0.01392 0.00120 -0.02393 5 O 0.00176 0.00825 0.38038 6 O 0.00168 0.03547 -0.07953 7 O -0.00491 0.03416 -0.07668 8 O -0.01404 0.00606 0.05078 9 O 0.00528 -0.00137 0.06558 10 O 0.00732 -0.01175 -0.00936 11 O -0.01612 0.00289 0.01753 12 O -0.00780 -0.00121 0.00300 13 O 0.07631 0.19597 0.14571 14 O 0.00087 0.00739 -0.31930 15 O 0.00053 0.00883 0.51027 16 O -0.45417 -0.00007 -0.64788 17 O 0.45376 -0.00009 -0.64556 18 O 0.00646 -0.04281 0.01381 19 O -0.00743 -0.03325 0.43449 20 O -0.06000 0.00041 -0.03241 21 O 0.05780 0.00071 -0.02997 22 O 0.27559 0.09711 0.04853 23 O -0.11859 0.07613 0.08976 24 O 0.01499 0.00644 -0.01694 25 O -0.01628 0.00714 -0.02130 26 O 0.58942 0.23150 -0.12078 27 O -1.26015 -0.00325 -0.18408 28 O 0.00081 -0.00553 -0.31864 29 O 0.00049 -0.00991 0.50862 30 O -0.45258 0.00411 -0.66319 31 O 0.45357 0.00392 -0.66181 32 O 0.00418 0.04412 0.01954 33 O -0.00629 0.03636 0.42824 34 O 0.00040 -0.03263 -0.07908 35 O -0.00372 -0.03159 -0.07611 36 O 0.27392 -0.11196 0.04739 37 O -0.11327 -0.10082 0.12383 38 O 0.01145 0.01317 -0.00215 39 O -0.02554 0.00054 0.02561 40 O 0.58252 -0.22563 -0.12522 41 O 0.08446 -0.19056 0.14178 42 O -0.15087 -0.07574 -0.01559 43 O -0.00093 0.00026 1.47804 44 O -0.00150 -0.00985 1.41513 45 O -0.00150 0.00889 1.41436 46 Ru 0.00087 -0.00007 1.63878 47 Ru 0.00146 0.06800 -2.42067 48 Ru -0.00484 0.00511 0.00409 49 Ru -0.00253 0.09198 -0.34033 50 Ru 0.01395 0.00082 -0.02485 51 Ru 0.00611 0.07384 0.03532 52 Ru -0.28910 -0.00484 -0.08485 53 Ru 0.08925 0.02769 -0.05686 54 Ru -0.00093 -0.00599 1.62905 55 Ru 0.00113 0.00158 -2.37721 56 Ru 0.00220 -0.12197 0.26080 57 Ru 0.00568 -0.00214 -0.24679 58 Ru 0.04140 0.01827 -0.00954 59 Ru 0.00180 0.00281 0.03491 60 Ru -1.06009 -0.00520 -0.02890 61 Ru -0.00093 0.00604 1.62875 62 Ru 0.00147 -0.06908 -2.42025 63 Ru 0.00220 0.12497 0.25322 64 Ru -0.00270 -0.09286 -0.34054 65 Ru 0.04024 -0.00948 0.00272 66 Ru 0.00411 -0.08399 0.04478 67 Ru 0.08391 -0.03774 -0.05427 68 O -0.12356 -0.19319 0.24095 69 O -0.19643 0.12134 0.24329 70 O 0.03198 -0.00377 -0.10406 71 O -0.14236 0.07923 -0.01321 72 Ti 0.64386 0.97937 -0.25915 73 Ti 0.66032 -1.00122 -0.20591 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru 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 3.198675 0.001320 20.132144 ( 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 -0.002659 0.000953 23.371902 ( 0.0000, 0.0000, 0.0000) 9 O 3.206136 0.001350 22.773962 ( 0.0000, 0.0000, 0.0000) 10 O 1.243522 1.549652 21.420117 ( 0.0000, 0.0000, 0.0000) 11 O 5.155076 1.551832 21.418687 ( 0.0000, 0.0000, 0.0000) 12 O 0.001803 0.001782 25.982326 ( 0.0000, 0.0000, 0.0000) 13 O 4.429925 1.529920 24.720518 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.200256 3.109465 20.167298 ( 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 0.021321 3.138534 23.414693 ( 0.0000, 0.0000, 0.0000) 23 O 3.193502 3.110127 22.570799 ( 0.0000, 0.0000, 0.0000) 24 O 1.232638 4.664251 21.415762 ( 0.0000, 0.0000, 0.0000) 25 O 5.173229 4.664714 21.418462 ( 0.0000, 0.0000, 0.0000) 26 O 0.041466 3.089695 25.781852 ( 0.0000, 0.0000, 0.0000) 27 O 4.343353 4.667691 24.767420 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200398 6.218938 20.166319 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.023800 6.192798 23.415149 ( 0.0000, 0.0000, 0.0000) 37 O 3.194146 6.222292 22.566121 ( 0.0000, 0.0000, 0.0000) 38 O 1.243287 7.779626 21.418849 ( 0.0000, 0.0000, 0.0000) 39 O 5.156599 7.777146 21.416796 ( 0.0000, 0.0000, 0.0000) 40 O 0.041556 6.240240 25.782648 ( 0.0000, 0.0000, 0.0000) 41 O 4.429948 7.799672 24.722445 ( 0.0000, 0.0000, 0.0000) 42 O 1.955771 7.805956 24.699123 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002072 0.001347 21.407624 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202833 1.509652 21.462882 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189974 0.001673 24.979470 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001527 1.464808 24.747020 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004503 3.103808 21.443778 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205631 4.664965 21.427015 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.041373 4.665073 24.742715 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005199 6.224452 21.443247 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203445 7.821479 21.461772 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001565 7.864708 24.747368 ( 0.0000, 0.0000, 0.0000) 68 O 3.175782 6.317790 26.774763 ( 0.0000, 0.0000, 0.0000) 69 O 3.183291 3.024208 26.763486 ( 0.0000, 0.0000, 0.0000) 70 O 3.187357 0.002192 26.658568 ( 0.0000, 0.0000, 0.0000) 71 O 1.955276 1.523222 24.697589 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.245106 6.295024 25.149150 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.246728 3.037380 25.136690 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:17:31 -1.76 +inf -530.925104 3 1 iter: 2 23:18:27 -2.25 -2.62 -537.975128 3 1 iter: 3 23:19:22 -2.63 -1.64 -530.861902 4 1 iter: 4 23:20:18 -3.15 -2.75 -530.834718 3 1 iter: 5 23:21:13 -3.64 -2.89 -530.828350 3 1 iter: 6 23:22:09 -3.74 -3.09 -530.819122 3 1 iter: 7 23:23:04 -3.81 -3.21 -530.814048 3 1 iter: 8 23:24:00 -4.15 -3.05 -530.815596 3 1 iter: 9 23:24:55 -4.36 -3.35 -530.813845 3 1 iter: 10 23:25:50 -4.46 -3.43 -530.815770 3 1 iter: 11 23:26:46 -4.61 -3.32 -530.815353 3 1 iter: 12 23:27:41 -5.04 -3.46 -530.815251 3 1 iter: 13 23:28:36 -5.19 -3.51 -530.811366 3 1 iter: 14 23:29:32 -5.24 -3.21 -530.814221 3 1 iter: 15 23:30:27 -5.48 -3.63 -530.812943 2 1 iter: 16 23:31:22 -5.75 -3.83 -530.812827 3 1 iter: 17 23:32:18 -6.06 -3.95 -530.812337 2 1 iter: 18 23:33:13 -6.26 -4.00 -530.812354 2 1 iter: 19 23:34:09 -5.80 -4.12 -530.810998 2 1 iter: 20 23:35:05 -5.86 -3.78 -530.814443 2 1 iter: 21 23:36:00 -5.91 -3.70 -530.811823 2 1 iter: 22 23:36:55 -6.03 -4.28 -530.811782 2 1 iter: 23 23:37:51 -6.40 -4.20 -530.811717 2 1 iter: 24 23:38:46 -6.84 -4.28 -530.812085 2 1 iter: 25 23:39:41 -7.32 -4.68 -530.812026 2 1 iter: 26 23:40:37 -7.42 -4.67 -530.812151 2 1 Converged after 26 iterations. Dipole moment: (-65.695377, -49.254208, -0.657461) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +413.753695 Potential: -577.140647 External: +0.000000 XC: -390.689913 Entropy (-ST): -1.678355 Local: +24.103891 -------------------------- Free energy: -531.651329 Extrapolated: -530.812151 Dipole-layer corrected work functions: 5.685534, 7.680215 eV Fermi level: -6.68287 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.77833 0.48135 0 337 -6.68676 0.33981 0 338 -6.66638 0.30591 0 339 -6.62600 0.24102 1 336 -6.76813 0.46740 1 337 -6.70123 0.36384 1 338 -6.67949 0.32770 1 339 -6.64722 0.27453 Gap: 0.007 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00071 -0.00001 -0.32829 1 O 0.00262 -0.00072 0.48948 2 O -0.45275 -0.00435 -0.66329 3 O 0.45357 -0.00404 -0.66170 4 O -0.00894 0.00022 -0.00497 5 O 0.00281 0.00787 0.37878 6 O 0.00295 0.03502 -0.07960 7 O -0.00470 0.03475 -0.07678 8 O -0.03139 0.00416 0.04367 9 O 0.00578 -0.00097 0.07635 10 O 0.01058 -0.00895 -0.00370 11 O -0.00402 0.00933 0.02140 12 O -0.00488 -0.00172 -0.00500 13 O 0.29616 -0.03046 0.11121 14 O 0.00171 0.00731 -0.31918 15 O 0.00095 0.00960 0.50793 16 O -0.45448 -0.00007 -0.64796 17 O 0.45429 -0.00009 -0.64536 18 O 0.01036 -0.04052 0.01306 19 O -0.01336 -0.03680 0.43316 20 O -0.06122 0.00049 -0.02967 21 O 0.05868 0.00071 -0.02658 22 O 0.13713 0.04328 0.01534 23 O -0.12557 0.04470 0.04338 24 O 0.01765 0.00579 -0.04076 25 O -0.00316 0.00607 -0.01168 26 O 0.44076 0.21865 -0.05155 27 O -0.77551 -0.01161 -0.22214 28 O 0.00168 -0.00545 -0.31857 29 O 0.00096 -0.01059 0.50651 30 O -0.45271 0.00448 -0.66313 31 O 0.45356 0.00417 -0.66153 32 O 0.00855 0.04180 0.01782 33 O -0.01233 0.04120 0.42816 34 O 0.00179 -0.03225 -0.07911 35 O -0.00363 -0.03220 -0.07624 36 O 0.13425 -0.05689 0.01060 37 O -0.11250 -0.06087 0.04496 38 O 0.01403 0.00990 0.00413 39 O -0.01363 -0.00608 0.03177 40 O 0.44442 -0.22341 -0.05972 41 O 0.29064 0.01596 0.10576 42 O -0.17949 0.03609 -0.01773 43 O -0.00071 0.00020 1.47746 44 O -0.00180 -0.00972 1.41467 45 O -0.00179 0.00882 1.41397 46 Ru 0.00093 -0.00005 1.63910 47 Ru 0.00171 0.06758 -2.42021 48 Ru -0.00841 0.00484 0.00729 49 Ru -0.00671 0.09181 -0.34045 50 Ru 0.00745 0.00182 -0.01165 51 Ru -0.00887 0.09221 0.06152 52 Ru -0.30780 0.00019 -0.10930 53 Ru 0.14798 0.06688 -0.05146 54 Ru -0.00074 -0.00648 1.62839 55 Ru 0.00113 0.00140 -2.37442 56 Ru 0.00150 -0.12682 0.26003 57 Ru 0.00383 -0.00159 -0.24377 58 Ru 0.06182 0.03709 0.00386 59 Ru -0.02270 0.00179 0.10323 60 Ru -1.19079 -0.00041 -0.04590 61 Ru -0.00074 0.00652 1.62815 62 Ru 0.00171 -0.06850 -2.41980 63 Ru 0.00134 0.12974 0.25356 64 Ru -0.00688 -0.09342 -0.34038 65 Ru 0.06097 -0.02950 0.01103 66 Ru -0.01077 -0.10441 0.06993 67 Ru 0.14655 -0.07280 -0.05036 68 O -0.11225 -0.12810 0.24746 69 O -0.17824 0.07385 0.27779 70 O 0.03696 -0.00369 -0.11937 71 O -0.17608 -0.02833 -0.01578 72 Ti 0.54098 0.61267 -0.19736 73 Ti 0.54923 -0.62916 -0.19136 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru 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 3.198270 0.001339 20.132083 ( 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 -0.003105 0.001127 23.373388 ( 0.0000, 0.0000, 0.0000) 9 O 3.206179 0.001296 22.776121 ( 0.0000, 0.0000, 0.0000) 10 O 1.243668 1.549389 21.419979 ( 0.0000, 0.0000, 0.0000) 11 O 5.154673 1.551986 21.419303 ( 0.0000, 0.0000, 0.0000) 12 O 0.001685 0.001743 25.981951 ( 0.0000, 0.0000, 0.0000) 13 O 4.432474 1.534597 24.724716 ( 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 3.200426 3.108400 20.167982 ( 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 0.028368 3.141244 23.416184 ( 0.0000, 0.0000, 0.0000) 23 O 3.189629 3.112394 22.575214 ( 0.0000, 0.0000, 0.0000) 24 O 1.233226 4.664442 21.415271 ( 0.0000, 0.0000, 0.0000) 25 O 5.172723 4.664924 21.418100 ( 0.0000, 0.0000, 0.0000) 26 O 0.058056 3.096999 25.779354 ( 0.0000, 0.0000, 0.0000) 27 O 4.303725 4.667484 24.761986 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200489 6.220046 20.167194 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.030785 6.189791 23.416642 ( 0.0000, 0.0000, 0.0000) 37 O 3.190527 6.219529 22.570863 ( 0.0000, 0.0000, 0.0000) 38 O 1.243561 7.779929 21.418938 ( 0.0000, 0.0000, 0.0000) 39 O 5.155914 7.777106 21.417669 ( 0.0000, 0.0000, 0.0000) 40 O 0.058244 6.232771 25.779908 ( 0.0000, 0.0000, 0.0000) 41 O 4.432645 7.794711 24.726596 ( 0.0000, 0.0000, 0.0000) 42 O 1.952196 7.803071 24.698897 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002241 0.001357 21.406998 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203186 1.510999 21.463149 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182937 0.001511 24.975590 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.004183 1.464887 24.745438 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005634 3.104044 21.443095 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205817 4.664960 21.426742 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.070896 4.664906 24.741429 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.006286 6.224470 21.442898 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203748 7.819910 21.462274 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003995 7.864407 24.745850 ( 0.0000, 0.0000, 0.0000) 68 O 3.172090 6.312175 26.775038 ( 0.0000, 0.0000, 0.0000) 69 O 3.177714 3.028515 26.764562 ( 0.0000, 0.0000, 0.0000) 70 O 3.188298 0.002082 26.656521 ( 0.0000, 0.0000, 0.0000) 71 O 1.951889 1.526231 24.697451 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.265321 6.323812 25.147872 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.267304 3.008051 25.135629 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:42:47 -1.70 +inf -530.961564 3 1 iter: 2 23:43:43 -2.50 -2.93 -530.966963 3 1 iter: 3 23:44:38 -3.00 -2.84 -531.149095 3 1 iter: 4 23:45:34 -3.37 -2.45 -530.960303 3 1 iter: 5 23:46:29 -3.64 -2.84 -530.950928 3 1 iter: 6 23:47:24 -3.76 -3.12 -530.949070 3 1 iter: 7 23:48:20 -3.88 -3.28 -530.945499 3 1 iter: 8 23:49:16 -4.17 -3.37 -530.945879 3 1 iter: 9 23:50:11 -4.37 -3.47 -530.949902 3 1 iter: 10 23:51:06 -4.61 -3.37 -530.950380 2 1 iter: 11 23:52:02 -4.70 -2.99 -530.944869 3 1 iter: 12 23:52:57 -5.11 -3.72 -530.947978 3 1 iter: 13 23:53:53 -5.45 -3.54 -530.945192 3 1 iter: 14 23:54:48 -5.63 -3.89 -530.945697 2 1 iter: 15 23:55:44 -5.80 -3.87 -530.945432 2 1 iter: 16 23:56:39 -5.82 -4.07 -530.944365 2 1 iter: 17 23:57:35 -6.20 -3.79 -530.945426 2 1 iter: 18 23:58:30 -6.29 -4.02 -530.946888 3 1 iter: 19 23:59:25 -6.12 -3.80 -530.944744 2 1 iter: 20 00:00:21 -6.26 -4.06 -530.945016 2 1 iter: 21 00:01:16 -6.46 -4.35 -530.944977 2 1 iter: 22 00:02:12 -6.78 -4.31 -530.945154 2 1 iter: 23 00:03:08 -6.99 -4.58 -530.945411 2 1 iter: 24 00:04:03 -7.33 -4.47 -530.945281 2 1 iter: 25 00:04:58 -7.60 -4.82 -530.945180 2 1 Converged after 25 iterations. Dipole moment: (-66.795071, -49.244110, -0.668621) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.013964 Potential: -579.832286 External: +0.000000 XC: -391.408643 Entropy (-ST): -1.678387 Local: +24.120980 -------------------------- Free energy: -531.784374 Extrapolated: -530.945180 Dipole-layer corrected work functions: 5.685543, 7.714081 eV Fermi level: -6.69981 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79449 0.48031 0 337 -6.70596 0.34358 0 338 -6.68328 0.30585 0 339 -6.63758 0.23284 1 336 -6.78629 0.46910 1 337 -6.71865 0.36464 1 338 -6.69724 0.32905 1 339 -6.66990 0.28385 Gap: 0.009 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00067 0.00012 -0.32987 1 O 0.00344 -0.00062 0.49057 2 O -0.45285 -0.00462 -0.66319 3 O 0.45353 -0.00417 -0.66130 4 O -0.00271 -0.00107 0.01779 5 O 0.00476 0.00747 0.37835 6 O 0.00427 0.03414 -0.08040 7 O -0.00416 0.03530 -0.07720 8 O -0.04000 0.00108 0.01911 9 O -0.00101 -0.00103 0.07574 10 O 0.01336 -0.00448 0.00352 11 O 0.00867 0.01570 0.02227 12 O 0.00788 -0.00259 -0.01848 13 O 0.51890 -0.31124 0.07390 14 O 0.00276 0.00748 -0.32023 15 O 0.00126 0.01057 0.50628 16 O -0.45479 -0.00008 -0.64804 17 O 0.45480 -0.00008 -0.64514 18 O 0.01302 -0.03154 0.01293 19 O -0.01782 -0.04030 0.42996 20 O -0.06298 0.00060 -0.02724 21 O 0.06024 0.00072 -0.02290 22 O 0.01213 0.01145 -0.03005 23 O -0.09898 0.00216 -0.00301 24 O 0.02176 0.00452 -0.05969 25 O 0.01097 0.00425 0.00344 26 O 0.28953 0.20307 -0.03692 27 O -0.29801 -0.00999 -0.25653 28 O 0.00274 -0.00555 -0.31968 29 O 0.00134 -0.01148 0.50518 30 O -0.45281 0.00475 -0.66304 31 O 0.45352 0.00431 -0.66112 32 O 0.01151 0.03357 0.01587 33 O -0.01686 0.04623 0.42650 34 O 0.00318 -0.03148 -0.07984 35 O -0.00315 -0.03276 -0.07664 36 O 0.01715 -0.01364 -0.03148 37 O -0.10859 -0.02079 0.00298 38 O 0.01533 0.00540 0.01131 39 O 0.00118 -0.01181 0.03356 40 O 0.29477 -0.20016 -0.02168 41 O 0.50476 0.28465 0.06807 42 O -0.15529 0.11378 -0.00646 43 O -0.00052 0.00015 1.47628 44 O -0.00215 -0.00928 1.41352 45 O -0.00212 0.00845 1.41284 46 Ru 0.00117 -0.00003 1.64014 47 Ru 0.00196 0.06745 -2.41967 48 Ru -0.01211 0.00451 0.01535 49 Ru -0.01212 0.09218 -0.34009 50 Ru -0.00404 0.00186 0.00206 51 Ru -0.01743 0.09614 0.07493 52 Ru -0.27202 0.00122 -0.12931 53 Ru 0.19846 0.08675 -0.04496 54 Ru -0.00047 -0.00658 1.62870 55 Ru 0.00109 0.00129 -2.37226 56 Ru 0.00128 -0.13116 0.26159 57 Ru 0.00039 -0.00112 -0.23972 58 Ru 0.06932 0.04439 0.00423 59 Ru -0.03646 0.00007 0.14037 60 Ru -1.28758 0.00187 -0.03118 61 Ru -0.00047 0.00661 1.62849 62 Ru 0.00193 -0.06834 -2.41930 63 Ru 0.00090 0.13398 0.25620 64 Ru -0.01230 -0.09453 -0.33973 65 Ru 0.06831 -0.03774 0.00660 66 Ru -0.01917 -0.10790 0.08132 67 Ru 0.19949 -0.08848 -0.04596 68 O -0.09909 -0.05519 0.22579 69 O -0.14993 0.03355 0.21252 70 O 0.03761 -0.00244 -0.13709 71 O -0.15309 -0.11287 -0.00559 72 Ti 0.37655 0.20098 -0.07529 73 Ti 0.36434 -0.22202 -0.03215 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ti Ru O O ORu O O Ru 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 3.197892 0.001335 20.132444 ( 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 -0.003881 0.001282 23.374770 ( 0.0000, 0.0000, 0.0000) 9 O 3.206110 0.001230 22.778850 ( 0.0000, 0.0000, 0.0000) 10 O 1.243923 1.549145 21.419949 ( 0.0000, 0.0000, 0.0000) 11 O 5.154438 1.552317 21.420100 ( 0.0000, 0.0000, 0.0000) 12 O 0.001786 0.001676 25.981235 ( 0.0000, 0.0000, 0.0000) 13 O 4.440638 1.534483 24.729213 ( 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 3.200705 3.107216 20.168817 ( 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 0.034555 3.143924 23.417079 ( 0.0000, 0.0000, 0.0000) 23 O 3.185270 3.114341 22.579593 ( 0.0000, 0.0000, 0.0000) 24 O 1.234043 4.664656 21.414211 ( 0.0000, 0.0000, 0.0000) 25 O 5.172396 4.665152 21.417941 ( 0.0000, 0.0000, 0.0000) 26 O 0.075721 3.105846 25.776577 ( 0.0000, 0.0000, 0.0000) 27 O 4.264465 4.667247 24.754332 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200678 6.221299 20.168231 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.037049 6.186956 23.417596 ( 0.0000, 0.0000, 0.0000) 37 O 3.186050 6.216905 22.575733 ( 0.0000, 0.0000, 0.0000) 38 O 1.243947 7.780223 21.419194 ( 0.0000, 0.0000, 0.0000) 39 O 5.155364 7.776929 21.418814 ( 0.0000, 0.0000, 0.0000) 40 O 0.076072 6.223867 25.777288 ( 0.0000, 0.0000, 0.0000) 41 O 4.440794 7.794211 24.731014 ( 0.0000, 0.0000, 0.0000) 42 O 1.948000 7.801301 24.698809 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002234 0.001374 21.406502 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203407 1.512911 21.463897 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.174557 0.001340 24.970369 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.008692 1.465551 24.743566 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.007274 3.104563 21.442312 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205705 4.664924 21.427439 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.110664 4.664752 24.740086 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.007870 6.224248 21.442432 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203909 7.817716 21.463279 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.008284 7.863548 24.744016 ( 0.0000, 0.0000, 0.0000) 68 O 3.167711 6.306667 26.775709 ( 0.0000, 0.0000, 0.0000) 69 O 3.171241 3.032977 26.765398 ( 0.0000, 0.0000, 0.0000) 70 O 3.189514 0.001967 26.653433 ( 0.0000, 0.0000, 0.0000) 71 O 1.947898 1.528030 24.697450 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.287312 6.351191 25.148117 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.289326 2.979927 25.136859 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:07:09 -1.62 +inf -531.101317 3 1 iter: 2 00:08:04 -2.24 -2.70 -535.138720 3 1 iter: 3 00:08:59 -2.71 -1.75 -531.070798 3 1 iter: 4 00:09:55 -3.13 -2.80 -531.054746 3 1 iter: 5 00:10:50 -3.59 -2.85 -531.046937 3 1 iter: 6 00:11:46 -3.68 -3.12 -531.047453 3 1 iter: 7 00:12:41 -3.92 -3.12 -531.039963 2 1 iter: 8 00:13:37 -4.16 -3.29 -531.040988 2 1 iter: 9 00:14:32 -4.40 -3.35 -531.038016 3 1 iter: 10 00:15:27 -4.56 -3.44 -531.039794 3 1 iter: 11 00:16:22 -4.74 -3.43 -531.037328 3 1 iter: 12 00:17:18 -5.09 -3.69 -531.040574 3 1 iter: 13 00:18:13 -5.34 -3.55 -531.037305 2 1 iter: 14 00:19:09 -5.68 -3.62 -531.038311 2 1 iter: 15 00:20:04 -5.89 -3.94 -531.037741 2 1 iter: 16 00:21:00 -5.94 -3.88 -531.038521 3 1 iter: 17 00:21:55 -6.21 -4.00 -531.038021 3 1 iter: 18 00:22:51 -6.25 -4.11 -531.038411 2 1 iter: 19 00:23:46 -6.27 -4.18 -531.037513 2 1 iter: 20 00:24:41 -6.27 -3.84 -531.038544 2 1 iter: 21 00:25:36 -6.31 -4.23 -531.038123 2 1 iter: 22 00:26:32 -6.51 -4.39 -531.038484 2 1 iter: 23 00:27:27 -6.82 -4.37 -531.038162 2 1 iter: 24 00:28:22 -6.81 -4.44 -531.038297 2 1 iter: 25 00:29:18 -7.19 -4.60 -531.038106 2 1 iter: 26 00:30:13 -7.05 -4.45 -531.038558 2 1 iter: 27 00:31:09 -7.45 -4.35 -531.038279 2 1 Converged after 27 iterations. Dipole moment: (-67.443280, -49.229066, -0.678097) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.502280 Potential: -582.679090 External: +0.000000 XC: -392.147460 Entropy (-ST): -1.679412 Local: +24.125697 -------------------------- Free energy: -531.877985 Extrapolated: -531.038279 Dipole-layer corrected work functions: 5.685311, 7.742599 eV Fermi level: -6.71395 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.80742 0.47868 0 337 -6.72277 0.34802 0 338 -6.69774 0.30637 0 339 -6.64811 0.22739 1 336 -6.80233 0.47173 1 337 -6.73361 0.36598 1 338 -6.71219 0.33040 1 339 -6.68892 0.29182 Gap: 0.011 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00056 0.00027 -0.33168 1 O 0.00429 -0.00050 0.49157 2 O -0.45299 -0.00453 -0.66334 3 O 0.45350 -0.00395 -0.66108 4 O 0.00386 -0.00194 0.03808 5 O 0.00743 0.00694 0.38206 6 O 0.00557 0.03280 -0.08137 7 O -0.00323 0.03550 -0.07727 8 O -0.03100 -0.00138 -0.01262 9 O -0.01528 -0.00115 0.06933 10 O 0.01443 0.00284 0.01196 11 O 0.01777 0.01990 0.01946 12 O 0.03877 -0.00285 -0.03315 13 O 0.63570 -0.51087 0.02793 14 O 0.00407 0.00825 -0.32280 15 O 0.00156 0.01209 0.50519 16 O -0.45512 -0.00009 -0.64834 17 O 0.45534 -0.00008 -0.64501 18 O 0.01495 -0.02165 0.01715 19 O -0.02153 -0.04520 0.42513 20 O -0.06464 0.00070 -0.02569 21 O 0.06218 0.00075 -0.01979 22 O -0.07385 0.00262 -0.06498 23 O -0.04703 -0.03479 -0.05254 24 O 0.02627 0.00259 -0.07113 25 O 0.02100 0.00280 0.01984 26 O 0.15681 0.20787 -0.06049 27 O 0.04590 0.01563 -0.26378 28 O 0.00408 -0.00626 -0.32227 29 O 0.00168 -0.01293 0.50445 30 O -0.45297 0.00468 -0.66320 31 O 0.45350 0.00407 -0.66091 32 O 0.01343 0.02490 0.01887 33 O -0.02073 0.05282 0.42285 34 O 0.00459 -0.03026 -0.08083 35 O -0.00236 -0.03301 -0.07681 36 O -0.07526 -0.00173 -0.06550 37 O -0.06616 0.01944 -0.03095 38 O 0.01551 -0.00153 0.01901 39 O 0.01253 -0.01519 0.03021 40 O 0.15589 -0.21270 -0.05723 41 O 0.62019 0.49070 0.02680 42 O -0.06637 0.13796 0.01493 43 O -0.00039 0.00009 1.47658 44 O -0.00242 -0.00809 1.41378 45 O -0.00241 0.00734 1.41316 46 Ru 0.00163 -0.00001 1.64024 47 Ru 0.00212 0.06783 -2.41779 48 Ru -0.01607 0.00408 0.03047 49 Ru -0.01879 0.09370 -0.33909 50 Ru -0.01714 0.00222 0.01499 51 Ru -0.02196 0.08472 0.07467 52 Ru -0.16015 0.00198 -0.12080 53 Ru 0.25505 0.08437 -0.03643 54 Ru -0.00013 -0.00582 1.62872 55 Ru 0.00099 0.00113 -2.37006 56 Ru 0.00159 -0.13579 0.26429 57 Ru -0.00498 -0.00067 -0.23484 58 Ru 0.07298 0.04705 -0.00656 59 Ru -0.04555 -0.00190 0.16483 60 Ru -1.08834 0.00711 -0.00058 61 Ru -0.00013 0.00585 1.62854 62 Ru 0.00210 -0.06862 -2.41746 63 Ru 0.00106 0.13860 0.25998 64 Ru -0.01890 -0.09676 -0.33851 65 Ru 0.07239 -0.04161 -0.00807 66 Ru -0.02442 -0.09552 0.07879 67 Ru 0.25985 -0.08527 -0.03740 68 O -0.09237 -0.00882 0.20756 69 O -0.13451 0.01667 0.19504 70 O 0.03705 -0.00125 -0.14747 71 O -0.06931 -0.14191 0.01464 72 Ti -0.05921 -0.20583 0.00672 73 Ti -0.06077 0.19814 0.02652 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ou O O O O Ti Ru O O ORu O O Ru 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 3.197675 0.001307 20.133316 ( 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 -0.004662 0.001376 23.375472 ( 0.0000, 0.0000, 0.0000) 9 O 3.205748 0.001161 22.781660 ( 0.0000, 0.0000, 0.0000) 10 O 1.244261 1.549049 21.420123 ( 0.0000, 0.0000, 0.0000) 11 O 5.154478 1.552807 21.420903 ( 0.0000, 0.0000, 0.0000) 12 O 0.002564 0.001593 25.980162 ( 0.0000, 0.0000, 0.0000) 13 O 4.453867 1.528084 24.732757 ( 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 3.201080 3.106159 20.169737 ( 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 0.038316 3.146190 23.416943 ( 0.0000, 0.0000, 0.0000) 23 O 3.181791 3.115318 22.582466 ( 0.0000, 0.0000, 0.0000) 24 O 1.235012 4.664837 21.412626 ( 0.0000, 0.0000, 0.0000) 25 O 5.172389 4.665352 21.418166 ( 0.0000, 0.0000, 0.0000) 26 O 0.090584 3.115174 25.773411 ( 0.0000, 0.0000, 0.0000) 27 O 4.234694 4.667492 24.745637 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200963 6.222456 20.169324 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.040785 6.184609 23.417524 ( 0.0000, 0.0000, 0.0000) 37 O 3.182196 6.215269 22.579396 ( 0.0000, 0.0000, 0.0000) 38 O 1.244395 7.780377 21.419660 ( 0.0000, 0.0000, 0.0000) 39 O 5.155120 7.776621 21.419992 ( 0.0000, 0.0000, 0.0000) 40 O 0.091002 6.214347 25.774129 ( 0.0000, 0.0000, 0.0000) 41 O 4.453879 7.800000 24.734546 ( 0.0000, 0.0000, 0.0000) 42 O 1.945059 7.801005 24.699133 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001925 0.001409 21.406347 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203393 1.515015 21.465056 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.167592 0.001211 24.965007 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.015213 1.466674 24.741775 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.009276 3.105377 21.441419 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205171 4.664850 21.429500 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.150657 4.664735 24.739304 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.009823 6.223719 21.441756 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203816 7.815302 21.464662 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.014691 7.862259 24.742252 ( 0.0000, 0.0000, 0.0000) 68 O 3.163290 6.302372 26.777384 ( 0.0000, 0.0000, 0.0000) 69 O 3.164804 3.036820 26.767140 ( 0.0000, 0.0000, 0.0000) 70 O 3.190837 0.001874 26.649554 ( 0.0000, 0.0000, 0.0000) 71 O 1.945048 1.528256 24.697833 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.300508 6.368446 25.149594 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.302667 2.962152 25.139011 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:33:14 -1.76 +inf -531.102116 3 1 iter: 2 00:34:10 -2.56 -2.84 -532.224915 3 1 iter: 3 00:35:05 -2.98 -2.09 -531.124253 3 1 iter: 4 00:36:01 -3.51 -2.80 -531.103540 3 1 iter: 5 00:36:56 -3.85 -3.18 -531.100484 3 1 iter: 6 00:37:51 -3.94 -3.32 -531.100072 3 1 iter: 7 00:38:47 -4.24 -3.33 -531.097945 3 1 iter: 8 00:39:42 -4.51 -3.51 -531.105907 2 1 iter: 9 00:40:38 -4.66 -3.17 -531.096495 3 1 iter: 10 00:41:33 -4.95 -3.31 -531.099070 3 1 iter: 11 00:42:28 -4.91 -3.54 -531.096331 3 1 iter: 12 00:43:24 -5.31 -3.61 -531.096637 3 1 iter: 13 00:44:19 -5.58 -3.88 -531.096323 2 1 iter: 14 00:45:15 -5.84 -3.75 -531.097470 2 1 iter: 15 00:46:10 -5.99 -3.87 -531.096821 2 1 iter: 16 00:47:06 -5.82 -4.11 -531.097279 2 1 iter: 17 00:48:01 -6.45 -4.31 -531.096997 2 1 iter: 18 00:48:57 -6.25 -4.30 -531.097385 2 1 iter: 19 00:49:52 -6.46 -4.38 -531.096864 2 1 iter: 20 00:50:48 -6.73 -4.15 -531.097459 2 1 iter: 21 00:51:43 -7.14 -4.33 -531.097389 2 1 iter: 22 00:52:39 -7.47 -4.47 -531.097290 2 1 Converged after 22 iterations. Dipole moment: (-67.770535, -49.212459, -0.681381) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.753090 Potential: -584.541258 External: +0.000000 XC: -392.611665 Entropy (-ST): -1.680651 Local: +24.142868 -------------------------- Free energy: -531.937616 Extrapolated: -531.097290 Dipole-layer corrected work functions: 5.685316, 7.752568 eV Fermi level: -6.71894 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.81141 0.47733 0 337 -6.72969 0.35123 0 338 -6.70290 0.30665 0 339 -6.65249 0.22648 1 336 -6.80919 0.47430 1 337 -6.73925 0.36707 1 338 -6.71736 0.33069 1 339 -6.69625 0.29567 Gap: 0.012 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00016 0.00041 -0.33377 1 O 0.00487 -0.00034 0.49271 2 O -0.45327 -0.00488 -0.66347 3 O 0.45356 -0.00411 -0.66091 4 O 0.00782 -0.00242 0.05274 5 O 0.00932 0.00648 0.39009 6 O 0.00633 0.03088 -0.08187 7 O -0.00232 0.03510 -0.07662 8 O -0.00329 -0.00299 -0.02834 9 O -0.03313 -0.00061 0.05658 10 O 0.01317 0.00955 0.01919 11 O 0.02247 0.02337 0.01995 12 O 0.08720 -0.00264 -0.05225 13 O 0.54594 -0.49393 0.04176 14 O 0.00515 0.00902 -0.32574 15 O 0.00164 0.01270 0.50592 16 O -0.45562 -0.00012 -0.64881 17 O 0.45606 -0.00011 -0.64506 18 O 0.01550 -0.01106 0.02673 19 O -0.02229 -0.05093 0.41904 20 O -0.06634 0.00080 -0.02374 21 O 0.06438 0.00080 -0.01599 22 O -0.16322 0.00146 -0.08769 23 O -0.01655 -0.05621 -0.06157 24 O 0.02989 0.00065 -0.07280 25 O 0.02883 0.00184 0.03744 26 O 0.01966 0.18903 -0.01243 27 O 0.19895 0.00987 -0.27872 28 O 0.00516 -0.00697 -0.32524 29 O 0.00175 -0.01353 0.50550 30 O -0.45326 0.00506 -0.66334 31 O 0.45357 0.00426 -0.66074 32 O 0.01377 0.01497 0.02873 33 O -0.02158 0.06032 0.41788 34 O 0.00548 -0.02848 -0.08138 35 O -0.00163 -0.03267 -0.07629 36 O -0.16826 -0.00029 -0.08901 37 O -0.01897 0.04876 -0.05349 38 O 0.01361 -0.00724 0.02507 39 O 0.01951 -0.01744 0.02899 40 O 0.02414 -0.19946 -0.01102 41 O 0.53240 0.48666 0.04277 42 O 0.04703 0.11228 0.02885 43 O -0.00036 0.00010 1.47604 44 O -0.00259 -0.00772 1.41343 45 O -0.00262 0.00695 1.41290 46 Ru 0.00223 0.00006 1.63995 47 Ru 0.00217 0.06797 -2.41685 48 Ru -0.01889 0.00363 0.04999 49 Ru -0.02485 0.09516 -0.33812 50 Ru -0.02764 0.00155 0.02392 51 Ru -0.01514 0.04684 0.06024 52 Ru 0.07845 0.00140 -0.10813 53 Ru 0.23631 0.05549 -0.03786 54 Ru 0.00024 -0.00542 1.62871 55 Ru 0.00084 0.00089 -2.36902 56 Ru 0.00246 -0.13886 0.27116 57 Ru -0.01049 -0.00054 -0.23082 58 Ru 0.05293 0.04248 -0.01940 59 Ru -0.03301 -0.00092 0.13801 60 Ru -0.78455 0.00413 0.00983 61 Ru 0.00023 0.00539 1.62858 62 Ru 0.00221 -0.06858 -2.41646 63 Ru 0.00191 0.14181 0.26816 64 Ru -0.02488 -0.09858 -0.33738 65 Ru 0.05222 -0.03814 -0.02356 66 Ru -0.01817 -0.05771 0.06461 67 Ru 0.24192 -0.05606 -0.03973 68 O -0.07990 -0.00178 0.15194 69 O -0.09599 0.00375 0.13053 70 O 0.02313 -0.00025 -0.12666 71 O 0.04295 -0.11401 0.02749 72 Ti -0.28980 -0.24252 0.08678 73 Ti -0.31016 0.27458 0.09210 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ou O O O O Ti Ru O O ORu O ORu Ru O O ORu O Ru O O OOu 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 3.197605 0.001252 20.134787 ( 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 -0.005079 0.001411 23.375631 ( 0.0000, 0.0000, 0.0000) 9 O 3.204891 0.001099 22.784584 ( 0.0000, 0.0000, 0.0000) 10 O 1.244680 1.549136 21.420552 ( 0.0000, 0.0000, 0.0000) 11 O 5.154792 1.553516 21.421822 ( 0.0000, 0.0000, 0.0000) 12 O 0.004677 0.001496 25.978469 ( 0.0000, 0.0000, 0.0000) 13 O 4.470126 1.517584 24.736473 ( 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 3.201577 3.105229 20.170930 ( 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 0.039013 3.148211 23.415680 ( 0.0000, 0.0000, 0.0000) 23 O 3.178885 3.115378 22.584289 ( 0.0000, 0.0000, 0.0000) 24 O 1.236215 4.664983 21.410465 ( 0.0000, 0.0000, 0.0000) 25 O 5.172760 4.665538 21.418943 ( 0.0000, 0.0000, 0.0000) 26 O 0.102426 3.125149 25.771005 ( 0.0000, 0.0000, 0.0000) 27 O 4.211958 4.667755 24.734943 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201359 6.223523 20.170695 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.041367 6.182535 23.416300 ( 0.0000, 0.0000, 0.0000) 37 O 3.179112 6.214634 22.581865 ( 0.0000, 0.0000, 0.0000) 38 O 1.244909 7.780376 21.420395 ( 0.0000, 0.0000, 0.0000) 39 O 5.155178 7.776146 21.421316 ( 0.0000, 0.0000, 0.0000) 40 O 0.103012 6.204030 25.771720 ( 0.0000, 0.0000, 0.0000) 41 O 4.469894 7.810026 24.738285 ( 0.0000, 0.0000, 0.0000) 42 O 1.944205 7.801580 24.699874 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001254 0.001448 21.406550 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203304 1.516934 21.466533 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.164873 0.001103 24.959312 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.023185 1.467907 24.739786 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.011363 3.106476 21.440285 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204504 4.664785 21.432427 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.190654 4.664730 24.738830 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.011859 6.222904 21.440742 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203619 7.813000 21.466382 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.022629 7.860878 24.740259 ( 0.0000, 0.0000, 0.0000) 68 O 3.158697 6.298621 26.779843 ( 0.0000, 0.0000, 0.0000) 69 O 3.158546 3.040128 26.769347 ( 0.0000, 0.0000, 0.0000) 70 O 3.192090 0.001799 26.645055 ( 0.0000, 0.0000, 0.0000) 71 O 1.944220 1.527625 24.698599 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.306695 6.380881 25.152604 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.308564 2.950040 25.142496 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:54:44 -1.83 +inf -531.151350 3 1 iter: 2 00:55:40 -2.58 -2.81 -533.190500 3 1 iter: 3 00:56:36 -2.97 -1.96 -531.157315 3 1 iter: 4 00:57:31 -3.62 -2.94 -531.147292 3 1 iter: 5 00:58:27 -4.03 -3.21 -531.144921 3 1 iter: 6 00:59:22 -4.16 -3.35 -531.142983 3 1 iter: 7 01:00:18 -4.34 -3.40 -531.143873 2 1 iter: 8 01:01:13 -4.66 -3.47 -531.141892 2 1 iter: 9 01:02:09 -4.78 -3.62 -531.143701 3 1 iter: 10 01:03:05 -4.97 -3.59 -531.141521 3 1 iter: 11 01:04:00 -5.31 -3.69 -531.141853 2 1 iter: 12 01:04:55 -5.68 -3.98 -531.141171 2 1 iter: 13 01:05:51 -5.88 -3.73 -531.143968 3 1 iter: 14 01:06:46 -5.97 -3.66 -531.141694 3 1 iter: 15 01:07:42 -6.12 -4.10 -531.141797 2 1 iter: 16 01:08:38 -6.27 -4.16 -531.142011 2 1 iter: 17 01:09:33 -6.55 -4.37 -531.142150 2 1 iter: 18 01:10:28 -6.82 -4.42 -531.142047 2 1 iter: 19 01:11:24 -6.86 -4.44 -531.142112 2 1 iter: 20 01:12:20 -6.90 -4.70 -531.142469 2 1 iter: 21 01:13:16 -7.30 -4.28 -531.142026 2 1 iter: 22 01:14:11 -7.69 -4.76 -531.142139 2 1 Converged after 22 iterations. Dipole moment: (-67.863887, -49.191299, -0.679822) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.222060 Potential: -585.734756 External: +0.000000 XC: -392.927101 Entropy (-ST): -1.681990 Local: +24.138652 -------------------------- Free energy: -531.983134 Extrapolated: -531.142139 Dipole-layer corrected work functions: 5.685388, 7.747909 eV Fermi level: -6.71665 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.80909 0.47729 0 337 -6.72775 0.35181 0 338 -6.70056 0.30658 0 339 -6.65058 0.22706 1 336 -6.80845 0.47643 1 337 -6.73747 0.36792 1 338 -6.71466 0.33002 1 339 -6.69442 0.29643 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 0.00050 -0.33555 1 O 0.00532 -0.00030 0.49469 2 O -0.45354 -0.00545 -0.66342 3 O 0.45352 -0.00456 -0.66063 4 O 0.01081 -0.00270 0.05456 5 O 0.00969 0.00607 0.40116 6 O 0.00652 0.02851 -0.08237 7 O -0.00136 0.03419 -0.07583 8 O 0.04196 -0.00406 -0.04014 9 O -0.04200 -0.00020 0.01362 10 O 0.00625 0.01358 0.02207 11 O 0.02059 0.02423 0.01611 12 O 0.14915 -0.00185 -0.06696 13 O 0.30553 -0.33690 0.05886 14 O 0.00585 0.00968 -0.32851 15 O 0.00149 0.01261 0.50832 16 O -0.45602 -0.00006 -0.64924 17 O 0.45670 -0.00005 -0.64507 18 O 0.01518 0.00767 0.02820 19 O -0.01942 -0.05687 0.40878 20 O -0.06808 0.00098 -0.02256 21 O 0.06658 0.00090 -0.01270 22 O -0.24394 0.00119 -0.08018 23 O -0.00244 -0.06281 -0.03709 24 O 0.02677 -0.00088 -0.05638 25 O 0.02829 0.00049 0.04738 26 O -0.11645 0.16937 0.00319 27 O 0.26770 0.00170 -0.23480 28 O 0.00587 -0.00751 -0.32814 29 O 0.00164 -0.01332 0.50816 30 O -0.45354 0.00558 -0.66331 31 O 0.45353 0.00465 -0.66046 32 O 0.01337 -0.00489 0.02882 33 O -0.01873 0.06785 0.40886 34 O 0.00585 -0.02633 -0.08203 35 O -0.00087 -0.03186 -0.07572 36 O -0.24481 0.00394 -0.07658 37 O 0.00425 0.06321 -0.04073 38 O 0.00579 -0.01008 0.02560 39 O 0.02085 -0.01702 0.02187 40 O -0.11215 -0.16360 0.00586 41 O 0.29827 0.34305 0.05304 42 O 0.16373 0.05605 0.03533 43 O -0.00025 -0.00005 1.47452 44 O -0.00268 -0.00803 1.41221 45 O -0.00273 0.00741 1.41171 46 Ru 0.00289 -0.00001 1.64024 47 Ru 0.00221 0.06772 -2.41632 48 Ru -0.02080 0.00309 0.07272 49 Ru -0.02951 0.09593 -0.33754 50 Ru -0.02786 0.00126 0.02441 51 Ru -0.00667 0.00421 0.03798 52 Ru 0.30603 0.00439 -0.09322 53 Ru 0.19159 0.02282 -0.03871 54 Ru 0.00056 -0.00534 1.62955 55 Ru 0.00072 0.00083 -2.36833 56 Ru 0.00408 -0.14104 0.28030 57 Ru -0.01590 -0.00055 -0.22789 58 Ru 0.02441 0.03111 -0.03513 59 Ru -0.01275 -0.00071 0.08666 60 Ru -0.43456 0.00103 0.04887 61 Ru 0.00055 0.00540 1.62947 62 Ru 0.00226 -0.06834 -2.41609 63 Ru 0.00342 0.14432 0.27830 64 Ru -0.02945 -0.09965 -0.33681 65 Ru 0.02306 -0.02729 -0.03998 66 Ru -0.00925 -0.01318 0.04248 67 Ru 0.19908 -0.02501 -0.04153 68 O -0.03379 0.02089 0.08927 69 O -0.02178 -0.02798 0.07262 70 O -0.00744 0.00221 -0.09680 71 O 0.16339 -0.05630 0.03278 72 Ti -0.34859 -0.16068 0.14863 73 Ti -0.36180 0.18212 0.13680 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O Ti Ou O O O O Ti Ru O O ORu O ORu Ru O O ORu O Ru O O OOu 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 3.197771 0.001153 20.137045 ( 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 -0.004344 0.001357 23.374933 ( 0.0000, 0.0000, 0.0000) 9 O 3.203338 0.001046 22.787001 ( 0.0000, 0.0000, 0.0000) 10 O 1.245104 1.549485 21.421342 ( 0.0000, 0.0000, 0.0000) 11 O 5.155429 1.554577 21.422871 ( 0.0000, 0.0000, 0.0000) 12 O 0.009683 0.001383 25.975698 ( 0.0000, 0.0000, 0.0000) 13 O 4.488103 1.503361 24.740804 ( 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 3.202283 3.104712 20.172457 ( 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 0.034469 3.149923 23.413170 ( 0.0000, 0.0000, 0.0000) 23 O 3.176455 3.114205 22.585249 ( 0.0000, 0.0000, 0.0000) 24 O 1.237705 4.665080 21.407687 ( 0.0000, 0.0000, 0.0000) 25 O 5.173597 4.665695 21.420541 ( 0.0000, 0.0000, 0.0000) 26 O 0.109331 3.136654 25.769051 ( 0.0000, 0.0000, 0.0000) 27 O 4.198405 4.667972 24.721813 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201947 6.224197 20.172370 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.036749 6.180908 23.413932 ( 0.0000, 0.0000, 0.0000) 37 O 3.176683 6.215369 22.583263 ( 0.0000, 0.0000, 0.0000) 38 O 1.245398 7.780173 21.421494 ( 0.0000, 0.0000, 0.0000) 39 O 5.155625 7.775428 21.422795 ( 0.0000, 0.0000, 0.0000) 40 O 0.110132 6.192485 25.769826 ( 0.0000, 0.0000, 0.0000) 41 O 4.487564 7.824042 24.742464 ( 0.0000, 0.0000, 0.0000) 42 O 1.947262 7.802814 24.701194 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000178 0.001505 21.407178 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203140 1.518413 21.468393 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.169640 0.001123 24.952865 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.033297 1.469225 24.737369 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.013424 3.107933 21.438578 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203813 4.664715 21.436280 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.230645 4.664731 24.739657 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.013845 6.221757 21.439042 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203321 7.811041 21.468532 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.032872 7.859379 24.737779 ( 0.0000, 0.0000, 0.0000) 68 O 3.154518 6.296054 26.783508 ( 0.0000, 0.0000, 0.0000) 69 O 3.153350 3.042123 26.772538 ( 0.0000, 0.0000, 0.0000) 70 O 3.192799 0.001796 26.639554 ( 0.0000, 0.0000, 0.0000) 71 O 1.947320 1.526344 24.699884 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.305159 6.388765 25.158064 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.306623 2.942690 25.148015 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:16:16 -1.83 +inf -531.174150 3 1 iter: 2 01:17:12 -2.72 -3.11 -531.228034 3 1 iter: 3 01:18:08 -3.29 -2.74 -531.210219 2 1 iter: 4 01:19:03 -3.78 -2.73 -531.180481 3 1 iter: 5 01:19:59 -4.09 -3.20 -531.177701 3 1 iter: 6 01:20:54 -4.26 -3.38 -531.181277 3 1 iter: 7 01:21:50 -4.53 -3.25 -531.177330 3 1 iter: 8 01:22:45 -4.72 -3.51 -531.180136 3 1 iter: 9 01:23:46 -4.74 -3.32 -531.174685 2 1 iter: 10 01:24:41 -5.23 -3.58 -531.176977 3 1 iter: 11 01:25:37 -5.28 -3.72 -531.174651 3 1 iter: 12 01:26:32 -5.57 -3.62 -531.176013 3 1 iter: 13 01:27:28 -5.96 -3.95 -531.174974 2 1 iter: 14 01:28:23 -6.23 -3.87 -531.175912 2 1 iter: 15 01:29:19 -6.36 -3.96 -531.175536 2 1 iter: 16 01:30:14 -6.29 -4.15 -531.175611 2 1 iter: 17 01:31:09 -6.43 -4.39 -531.175387 2 1 iter: 18 01:32:04 -6.54 -4.33 -531.175874 2 1 iter: 19 01:33:00 -6.73 -4.39 -531.175405 2 1 iter: 20 01:33:55 -6.77 -4.40 -531.175888 2 1 iter: 21 01:34:51 -7.19 -4.37 -531.175866 2 1 iter: 22 01:35:46 -7.42 -4.51 -531.175735 2 1 Converged after 22 iterations. Dipole moment: (-67.735974, -49.172522, -0.671918) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +425.292018 Potential: -586.584579 External: +0.000000 XC: -393.184284 Entropy (-ST): -1.683016 Local: +24.142617 -------------------------- Free energy: -532.017244 Extrapolated: -531.175735 Dipole-layer corrected work functions: 5.685109, 7.723650 eV Fermi level: -6.70438 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79755 0.47828 0 337 -6.71448 0.35015 0 338 -6.68826 0.30652 0 339 -6.63890 0.22795 1 336 -6.79730 0.47794 1 337 -6.72578 0.36886 1 338 -6.70169 0.32885 1 339 -6.68110 0.29471 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00090 0.00062 -0.33641 1 O 0.00562 -0.00009 0.49686 2 O -0.45383 -0.00537 -0.66332 3 O 0.45343 -0.00443 -0.66041 4 O 0.01111 -0.00218 0.03982 5 O 0.00782 0.00576 0.41648 6 O 0.00568 0.02604 -0.08210 7 O 0.00006 0.03332 -0.07400 8 O 0.09577 -0.00243 -0.02867 9 O -0.02816 -0.00005 -0.00263 10 O -0.00242 0.01761 0.01897 11 O 0.00950 0.01924 0.01342 12 O 0.21096 -0.00135 -0.08305 13 O -0.03814 0.00726 0.12173 14 O 0.00615 0.01088 -0.33149 15 O 0.00107 0.01274 0.51179 16 O -0.45631 -0.00008 -0.64959 17 O 0.45722 -0.00006 -0.64508 18 O 0.01706 0.01744 0.03237 19 O -0.01423 -0.06211 0.39776 20 O -0.07002 0.00112 -0.02196 21 O 0.06909 0.00093 -0.00987 22 O -0.29150 0.01008 -0.05437 23 O -0.00266 -0.05071 0.01119 24 O 0.01972 -0.00052 -0.03418 25 O 0.02085 -0.00040 0.04820 26 O -0.17362 0.17345 0.00977 27 O 0.07305 -0.02721 -0.16003 28 O 0.00620 -0.00861 -0.33119 29 O 0.00128 -0.01346 0.51196 30 O -0.45383 0.00554 -0.66323 31 O 0.45344 0.00452 -0.66023 32 O 0.01516 -0.01624 0.03226 33 O -0.01372 0.07462 0.39853 34 O 0.00521 -0.02408 -0.08195 35 O 0.00034 -0.03105 -0.07417 36 O -0.28620 -0.00412 -0.04580 37 O 0.00609 0.05417 0.00297 38 O -0.00368 -0.01315 0.02030 39 O 0.01124 -0.01087 0.01598 40 O -0.16912 -0.16526 0.00926 41 O -0.02730 0.01089 0.11751 42 O 0.22795 -0.02229 0.03195 43 O -0.00002 -0.00005 1.47476 44 O -0.00270 -0.00755 1.41256 45 O -0.00275 0.00694 1.41212 46 Ru 0.00344 0.00005 1.64008 47 Ru 0.00214 0.06830 -2.41347 48 Ru -0.02188 0.00254 0.09936 49 Ru -0.03296 0.09543 -0.33790 50 Ru -0.01346 0.00148 0.01401 51 Ru 0.00244 -0.03587 0.00048 52 Ru 0.49747 0.00494 -0.04143 53 Ru 0.09575 -0.02296 -0.04873 54 Ru 0.00081 -0.00431 1.63056 55 Ru 0.00079 0.00069 -2.36723 56 Ru 0.00695 -0.14075 0.29402 57 Ru -0.02108 -0.00083 -0.22802 58 Ru -0.01459 0.01137 -0.04427 59 Ru 0.01585 -0.00123 0.01106 60 Ru 0.06837 0.00028 -0.04561 61 Ru 0.00080 0.00432 1.63052 62 Ru 0.00217 -0.06888 -2.41326 63 Ru 0.00607 0.14447 0.29258 64 Ru -0.03279 -0.09910 -0.33728 65 Ru -0.01597 -0.00881 -0.04760 66 Ru 0.00167 0.03344 0.00282 67 Ru 0.09868 0.02138 -0.05071 68 O -0.01135 0.01496 0.05791 69 O -0.01114 -0.02522 0.07155 70 O -0.04010 0.00377 -0.06234 71 O 0.22982 0.02139 0.02812 72 Ti -0.21456 0.03586 0.10002 73 Ti -0.20879 -0.02894 0.09172 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O O ORu O Ru O O OOu 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 3.198053 0.001076 20.138561 ( 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 -0.002406 0.001287 23.374122 ( 0.0000, 0.0000, 0.0000) 9 O 3.202311 0.001028 22.787835 ( 0.0000, 0.0000, 0.0000) 10 O 1.245227 1.549935 21.421970 ( 0.0000, 0.0000, 0.0000) 11 O 5.155860 1.555308 21.423479 ( 0.0000, 0.0000, 0.0000) 12 O 0.015260 0.001317 25.973234 ( 0.0000, 0.0000, 0.0000) 13 O 4.494577 1.497671 24.744374 ( 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 3.202858 3.104838 20.173548 ( 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 0.027192 3.150536 23.411153 ( 0.0000, 0.0000, 0.0000) 23 O 3.175645 3.112731 22.585391 ( 0.0000, 0.0000, 0.0000) 24 O 1.238577 4.665102 21.406006 ( 0.0000, 0.0000, 0.0000) 25 O 5.174321 4.665737 21.421985 ( 0.0000, 0.0000, 0.0000) 26 O 0.108103 3.143736 25.768582 ( 0.0000, 0.0000, 0.0000) 27 O 4.197157 4.667559 24.714238 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202448 6.224149 20.173502 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.029544 6.180434 23.412110 ( 0.0000, 0.0000, 0.0000) 37 O 3.175990 6.216744 22.583431 ( 0.0000, 0.0000, 0.0000) 38 O 1.245516 7.779853 21.422254 ( 0.0000, 0.0000, 0.0000) 39 O 5.156023 7.774966 21.423604 ( 0.0000, 0.0000, 0.0000) 40 O 0.109051 6.185525 25.769376 ( 0.0000, 0.0000, 0.0000) 41 O 4.494101 7.829964 24.745910 ( 0.0000, 0.0000, 0.0000) 42 O 1.952294 7.803320 24.702223 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000439 0.001558 21.407690 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203051 1.518429 21.469206 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180099 0.001234 24.949976 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.038785 1.469471 24.735660 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.013954 3.108733 21.437264 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203754 4.664669 21.438203 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.243700 4.664764 24.739005 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.014329 6.221105 21.437652 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203171 7.810807 21.469481 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.038474 7.859054 24.736009 ( 0.0000, 0.0000, 0.0000) 68 O 3.152877 6.295698 26.786583 ( 0.0000, 0.0000, 0.0000) 69 O 3.151316 3.042142 26.775683 ( 0.0000, 0.0000, 0.0000) 70 O 3.192342 0.001864 26.636325 ( 0.0000, 0.0000, 0.0000) 71 O 1.952384 1.525798 24.700827 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.299936 6.390338 25.161339 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.301365 2.941428 25.151212 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:37:52 -2.40 +inf -531.229878 3 1 iter: 2 01:38:47 -2.70 -2.75 -535.291173 3 1 iter: 3 01:39:43 -2.93 -1.81 -531.207432 3 1 iter: 4 01:40:39 -3.80 -3.02 -531.199178 3 1 iter: 5 01:41:34 -4.37 -3.45 -531.196549 3 1 iter: 6 01:42:29 -4.68 -3.54 -531.195071 3 1 iter: 7 01:43:24 -5.00 -3.59 -531.195447 2 1 iter: 8 01:44:20 -5.07 -3.67 -531.193981 2 1 iter: 9 01:45:15 -5.26 -3.73 -531.194156 2 1 iter: 10 01:46:11 -5.35 -3.88 -531.200814 3 1 iter: 11 01:47:06 -5.43 -3.36 -531.194189 3 1 iter: 12 01:48:01 -5.76 -4.12 -531.193661 2 1 iter: 13 01:48:57 -6.27 -3.81 -531.194138 2 1 iter: 14 01:49:52 -6.74 -4.18 -531.194171 2 1 iter: 15 01:50:48 -6.84 -4.24 -531.194149 2 1 iter: 16 01:51:44 -6.39 -4.26 -531.194825 2 1 iter: 17 01:52:39 -6.95 -4.28 -531.194393 2 1 iter: 18 01:53:34 -6.96 -4.57 -531.194352 2 1 iter: 19 01:54:30 -7.01 -4.48 -531.194699 2 1 iter: 20 01:55:25 -7.33 -4.42 -531.194719 2 1 iter: 21 01:56:21 -7.61 -4.43 -531.194538 2 1 Converged after 21 iterations. Dipole moment: (-67.488330, -49.169096, -0.667553) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +425.656833 Potential: -586.873300 External: +0.000000 XC: -393.275531 Entropy (-ST): -1.682164 Local: +24.138542 -------------------------- Free energy: -532.035620 Extrapolated: -531.194538 Dipole-layer corrected work functions: 5.685075, 7.710372 eV Fermi level: -6.69772 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79109 0.47855 0 337 -6.70712 0.34899 0 338 -6.68155 0.30644 0 339 -6.63213 0.22776 1 336 -6.79088 0.47826 1 337 -6.71927 0.36911 1 338 -6.69434 0.32769 1 339 -6.67365 0.29340 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00127 0.00063 -0.33612 1 O 0.00571 -0.00003 0.49864 2 O -0.45385 -0.00549 -0.66331 3 O 0.45328 -0.00458 -0.66042 4 O 0.00942 -0.00173 0.01705 5 O 0.00557 0.00573 0.42521 6 O 0.00490 0.02467 -0.08094 7 O 0.00075 0.03304 -0.07161 8 O 0.11752 0.00042 -0.01438 9 O -0.00191 -0.00000 -0.00430 10 O -0.00875 0.01689 0.01081 11 O -0.00141 0.01063 0.01006 12 O 0.20440 0.00026 -0.07660 13 O -0.08738 0.14657 0.12843 14 O 0.00609 0.01133 -0.33166 15 O 0.00064 0.01210 0.51468 16 O -0.45634 -0.00007 -0.64985 17 O 0.45727 -0.00003 -0.64528 18 O 0.01987 0.01869 0.02701 19 O -0.01066 -0.06183 0.39003 20 O -0.07095 0.00122 -0.02103 21 O 0.07001 0.00094 -0.00759 22 O -0.29221 0.00243 -0.03925 23 O -0.00065 -0.03498 0.03375 24 O 0.00984 0.00012 -0.01749 25 O 0.00938 -0.00054 0.03885 26 O -0.15473 0.09962 0.00897 27 O -0.06914 -0.01863 -0.10815 28 O 0.00616 -0.00895 -0.33142 29 O 0.00091 -0.01280 0.51495 30 O -0.45385 0.00565 -0.66322 31 O 0.45329 0.00465 -0.66025 32 O 0.01816 -0.01859 0.02630 33 O -0.01041 0.07510 0.39103 34 O 0.00450 -0.02285 -0.08086 35 O 0.00097 -0.03079 -0.07194 36 O -0.29526 -0.00286 -0.03561 37 O 0.00807 0.03892 0.02620 38 O -0.01038 -0.01217 0.01087 39 O 0.00000 -0.00256 0.01087 40 O -0.15516 -0.10826 0.00938 41 O -0.07935 -0.13939 0.12132 42 O 0.19696 -0.05328 0.01065 43 O 0.00028 -0.00009 1.47460 44 O -0.00275 -0.00797 1.41271 45 O -0.00278 0.00741 1.41226 46 Ru 0.00361 0.00002 1.63978 47 Ru 0.00202 0.06802 -2.41213 48 Ru -0.02200 0.00221 0.11110 49 Ru -0.03372 0.09264 -0.33998 50 Ru 0.00452 0.00170 -0.00036 51 Ru 0.00296 -0.04166 -0.01156 52 Ru 0.42200 0.00300 -0.00779 53 Ru 0.05135 -0.01316 -0.04817 54 Ru 0.00078 -0.00430 1.63050 55 Ru 0.00110 0.00072 -2.36619 56 Ru 0.00911 -0.13861 0.30342 57 Ru -0.02223 -0.00109 -0.23185 58 Ru -0.03179 -0.00468 -0.03947 59 Ru 0.02895 -0.00126 -0.02159 60 Ru 0.18038 0.00092 -0.10543 61 Ru 0.00078 0.00435 1.63048 62 Ru 0.00202 -0.06867 -2.41199 63 Ru 0.00803 0.14259 0.30214 64 Ru -0.03349 -0.09619 -0.33935 65 Ru -0.03252 0.00701 -0.04079 66 Ru 0.00327 0.04384 -0.01139 67 Ru 0.05159 0.01342 -0.04920 68 O -0.00411 0.00667 0.02739 69 O -0.01574 -0.01862 0.05172 70 O -0.04477 0.00375 -0.02410 71 O 0.20036 0.05490 0.00705 72 Ti -0.07134 0.11941 0.07030 73 Ti -0.06603 -0.12100 0.07544 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O Ru Ru O O ORu O ORu 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 3.198737 0.000910 20.141263 ( 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 0.003676 0.001209 23.372558 ( 0.0000, 0.0000, 0.0000) 9 O 3.200860 0.000998 22.789261 ( 0.0000, 0.0000, 0.0000) 10 O 1.245198 1.551068 21.423187 ( 0.0000, 0.0000, 0.0000) 11 O 5.156473 1.556711 21.424719 ( 0.0000, 0.0000, 0.0000) 12 O 0.029192 0.001227 25.967414 ( 0.0000, 0.0000, 0.0000) 13 O 4.504919 1.491491 24.753275 ( 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 3.204351 3.105435 20.175925 ( 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 0.007979 3.151405 23.406820 ( 0.0000, 0.0000, 0.0000) 23 O 3.174271 3.109504 22.586272 ( 0.0000, 0.0000, 0.0000) 24 O 1.240181 4.665152 21.402801 ( 0.0000, 0.0000, 0.0000) 25 O 5.175675 4.665796 21.425211 ( 0.0000, 0.0000, 0.0000) 26 O 0.102812 3.157139 25.767933 ( 0.0000, 0.0000, 0.0000) 27 O 4.193270 4.666636 24.699083 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203782 6.223678 20.175924 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.010247 6.179690 23.408100 ( 0.0000, 0.0000, 0.0000) 37 O 3.174979 6.219867 22.584235 ( 0.0000, 0.0000, 0.0000) 38 O 1.245438 7.779050 21.423692 ( 0.0000, 0.0000, 0.0000) 39 O 5.156599 7.774202 21.425203 ( 0.0000, 0.0000, 0.0000) 40 O 0.103921 6.171881 25.768797 ( 0.0000, 0.0000, 0.0000) 41 O 4.504613 7.836493 24.754388 ( 0.0000, 0.0000, 0.0000) 42 O 1.964529 7.803171 24.703915 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001177 0.001694 21.408408 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202878 1.517729 21.470448 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205608 0.001474 24.945195 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.049289 1.470081 24.731652 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.014111 3.109922 21.434279 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204315 4.664566 21.441144 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.262968 4.664875 24.734836 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.014399 6.220225 21.434523 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202910 7.811216 21.470938 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.049171 7.858344 24.731884 ( 0.0000, 0.0000, 0.0000) 68 O 3.149959 6.295272 26.792937 ( 0.0000, 0.0000, 0.0000) 69 O 3.147259 3.041698 26.782753 ( 0.0000, 0.0000, 0.0000) 70 O 3.190613 0.002060 26.630457 ( 0.0000, 0.0000, 0.0000) 71 O 1.964756 1.525951 24.702292 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.290667 6.395312 25.167769 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.292092 2.936860 25.157883 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:58:26 -1.82 +inf -531.246252 3 1 iter: 2 01:59:21 -2.68 -2.84 -531.491013 4 1 iter: 3 02:00:16 -3.14 -2.40 -531.414504 2 1 iter: 4 02:01:12 -3.60 -2.40 -531.233392 3 1 iter: 5 02:02:08 -4.19 -3.12 -531.223584 3 1 iter: 6 02:03:03 -4.31 -3.30 -531.221744 3 1 iter: 7 02:03:58 -4.51 -3.34 -531.219542 3 1 iter: 8 02:04:53 -4.67 -3.43 -531.221544 3 1 iter: 9 02:05:49 -4.80 -3.42 -531.219363 2 1 iter: 10 02:06:45 -5.04 -3.25 -531.219888 3 1 iter: 11 02:07:40 -5.14 -3.73 -531.218845 2 1 iter: 12 02:08:36 -5.49 -3.78 -531.220392 3 1 iter: 13 02:09:31 -5.87 -3.88 -531.218801 3 1 iter: 14 02:10:27 -6.21 -3.76 -531.219668 2 1 iter: 15 02:11:22 -6.39 -4.05 -531.219304 2 1 iter: 16 02:12:19 -6.27 -3.97 -531.219674 2 1 iter: 17 02:13:14 -6.54 -4.19 -531.219999 2 1 iter: 18 02:14:10 -6.32 -4.16 -531.220305 2 1 iter: 19 02:15:05 -6.31 -4.16 -531.218825 3 1 iter: 20 02:16:01 -6.19 -3.87 -531.220218 2 1 iter: 21 02:16:56 -6.53 -4.20 -531.220023 2 1 iter: 22 02:17:52 -6.89 -4.39 -531.219795 2 1 iter: 23 02:18:47 -7.25 -4.71 -531.219882 2 1 iter: 24 02:19:43 -7.64 -4.53 -531.219704 2 1 Converged after 24 iterations. Dipole moment: (-66.616281, -49.176741, -0.663627) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.441359 Potential: -587.500643 External: +0.000000 XC: -393.446820 Entropy (-ST): -1.679979 Local: +24.126390 -------------------------- Free energy: -532.059693 Extrapolated: -531.219704 Dipole-layer corrected work functions: 5.685287, 7.698673 eV Fermi level: -6.69198 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.78529 0.47847 0 337 -6.69986 0.34646 0 338 -6.67548 0.30589 0 339 -6.62593 0.22709 1 336 -6.78513 0.47826 1 337 -6.71358 0.36919 1 338 -6.68684 0.32477 1 339 -6.66656 0.29120 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00204 0.00068 -0.33518 1 O 0.00589 0.00010 0.50147 2 O -0.45420 -0.00526 -0.66333 3 O 0.45330 -0.00449 -0.66066 4 O 0.00353 0.00010 -0.03373 5 O 0.00071 0.00608 0.43767 6 O 0.00334 0.02274 -0.07914 7 O 0.00216 0.03332 -0.06698 8 O 0.15032 0.00300 0.00206 9 O 0.05902 0.00103 -0.00071 10 O -0.01597 0.01754 -0.00712 11 O -0.01816 -0.01290 -0.00132 12 O 0.23606 0.00602 -0.02493 13 O -0.08362 0.33432 0.09148 14 O 0.00573 0.01213 -0.33204 15 O -0.00038 0.01133 0.51932 16 O -0.45666 -0.00007 -0.65027 17 O 0.45752 -0.00002 -0.64573 18 O 0.01947 0.01561 0.00909 19 O -0.00353 -0.05865 0.37310 20 O -0.07190 0.00137 -0.02143 21 O 0.07094 0.00094 -0.00471 22 O -0.16119 -0.05142 0.00030 23 O -0.00517 -0.00273 0.05072 24 O -0.00770 0.00121 0.01175 25 O -0.02042 -0.00063 0.00887 26 O -0.08457 -0.02569 -0.02339 27 O -0.26902 0.01279 -0.04040 28 O 0.00581 -0.00948 -0.33190 29 O 0.00003 -0.01203 0.51970 30 O -0.45418 0.00543 -0.66324 31 O 0.45331 0.00455 -0.66049 32 O 0.01950 -0.01852 0.00736 33 O -0.00366 0.07330 0.37476 34 O 0.00306 -0.02118 -0.07931 35 O 0.00228 -0.03115 -0.06767 36 O -0.18145 0.04207 -0.01429 37 O 0.00413 0.00607 0.04529 38 O -0.01749 -0.01202 -0.00876 39 O -0.01756 0.01848 -0.00244 40 O -0.08168 0.02877 -0.01826 41 O -0.08060 -0.33090 0.08738 42 O 0.10761 -0.09129 -0.03657 43 O 0.00102 -0.00009 1.47321 44 O -0.00290 -0.00803 1.41150 45 O -0.00288 0.00750 1.41106 46 Ru 0.00384 0.00002 1.63945 47 Ru 0.00187 0.06773 -2.41211 48 Ru -0.02211 0.00161 0.12594 49 Ru -0.03494 0.08601 -0.34712 50 Ru 0.03225 0.00209 -0.02068 51 Ru -0.00483 -0.02246 -0.01833 52 Ru 0.13272 -0.00135 0.04316 53 Ru -0.00503 0.00952 -0.02760 54 Ru 0.00064 -0.00391 1.63052 55 Ru 0.00206 0.00073 -2.36707 56 Ru 0.01380 -0.13395 0.31925 57 Ru -0.02322 -0.00170 -0.24292 58 Ru -0.05308 -0.02912 -0.01802 59 Ru 0.03448 -0.00059 -0.04175 60 Ru 0.23286 -0.00356 -0.14691 61 Ru 0.00063 0.00397 1.63053 62 Ru 0.00180 -0.06846 -2.41200 63 Ru 0.01222 0.13839 0.31826 64 Ru -0.03457 -0.08936 -0.34661 65 Ru -0.05354 0.03056 -0.01597 66 Ru -0.00277 0.03176 -0.02198 67 Ru -0.01112 -0.00701 -0.02915 68 O -0.00932 0.00566 -0.01633 69 O -0.02376 -0.02027 -0.00280 70 O -0.04035 0.00270 0.06503 71 O 0.10349 0.09871 -0.03542 72 Ti 0.14037 0.11593 0.03453 73 Ti 0.13345 -0.14372 0.07506 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O Ru Ru O O ORu O ORu 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 3.199061 0.000851 20.141681 ( 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 0.008429 0.001217 23.371945 ( 0.0000, 0.0000, 0.0000) 9 O 3.201314 0.001009 22.789715 ( 0.0000, 0.0000, 0.0000) 10 O 1.244935 1.551791 21.423522 ( 0.0000, 0.0000, 0.0000) 11 O 5.156427 1.557008 21.425131 ( 0.0000, 0.0000, 0.0000) 12 O 0.038420 0.001299 25.964931 ( 0.0000, 0.0000, 0.0000) 13 O 4.507455 1.494471 24.757907 ( 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 3.205217 3.105929 20.176914 ( 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 -0.001879 3.150688 23.405170 ( 0.0000, 0.0000, 0.0000) 23 O 3.173764 3.108170 22.587131 ( 0.0000, 0.0000, 0.0000) 24 O 1.240633 4.665185 21.401791 ( 0.0000, 0.0000, 0.0000) 25 O 5.175857 4.665800 21.426544 ( 0.0000, 0.0000, 0.0000) 26 O 0.098893 3.161544 25.767343 ( 0.0000, 0.0000, 0.0000) 27 O 4.189214 4.666502 24.692838 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204595 6.223178 20.176894 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.000032 6.180309 23.406311 ( 0.0000, 0.0000, 0.0000) 37 O 3.174772 6.221229 22.584959 ( 0.0000, 0.0000, 0.0000) 38 O 1.245127 7.778542 21.424076 ( 0.0000, 0.0000, 0.0000) 39 O 5.156557 7.774228 21.425726 ( 0.0000, 0.0000, 0.0000) 40 O 0.100131 6.167557 25.768329 ( 0.0000, 0.0000, 0.0000) 41 O 4.507264 7.833767 24.758807 ( 0.0000, 0.0000, 0.0000) 42 O 1.970880 7.801850 24.703924 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000929 0.001781 21.408374 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202688 1.517167 21.470693 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.217294 0.001555 24.944280 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.053112 1.470520 24.729777 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.013295 3.109928 21.432944 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205029 4.664525 21.441763 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.265783 4.664854 24.731032 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.013542 6.220348 21.433155 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202721 7.811819 21.471201 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.052976 7.857910 24.729932 ( 0.0000, 0.0000, 0.0000) 68 O 3.148817 6.295449 26.795502 ( 0.0000, 0.0000, 0.0000) 69 O 3.145541 3.040943 26.785733 ( 0.0000, 0.0000, 0.0000) 70 O 3.189285 0.002180 26.629357 ( 0.0000, 0.0000, 0.0000) 71 O 1.971064 1.527399 24.702240 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.288732 6.397769 25.170442 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.290021 2.934084 25.161340 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:21:48 -2.58 +inf -531.233878 3 1 iter: 2 02:22:44 -3.49 -3.37 -531.259078 3 1 iter: 3 02:23:39 -4.04 -2.95 -531.235178 3 1 iter: 4 02:24:35 -4.54 -3.07 -531.235198 3 1 iter: 5 02:25:31 -4.94 -3.47 -531.231758 3 1 iter: 6 02:26:26 -5.02 -3.61 -531.231001 3 1 iter: 7 02:27:21 -5.17 -3.73 -531.230831 2 1 iter: 8 02:28:16 -5.61 -3.76 -531.231816 2 1 iter: 9 02:29:12 -5.71 -3.85 -531.230328 2 1 iter: 10 02:30:08 -5.63 -3.53 -531.233173 2 1 iter: 11 02:31:03 -5.86 -3.80 -531.231016 3 1 iter: 12 02:31:59 -6.12 -4.04 -531.231686 2 1 iter: 13 02:32:54 -6.53 -4.35 -531.231598 2 1 iter: 14 02:33:50 -6.69 -4.42 -531.232019 2 1 iter: 15 02:34:45 -7.01 -4.20 -531.231457 2 1 iter: 16 02:35:40 -7.10 -4.28 -531.231819 2 1 iter: 17 02:36:36 -7.18 -4.43 -531.231309 2 1 iter: 18 02:37:31 -7.19 -4.37 -531.231775 2 1 iter: 19 02:38:27 -7.19 -4.53 -531.231559 2 1 iter: 20 02:39:22 -7.25 -4.85 -531.231663 2 1 iter: 21 02:40:18 -7.62 -4.80 -531.231481 2 1 Converged after 21 iterations. Dipole moment: (-66.180728, -49.198294, -0.665380) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.688444 Potential: -587.715487 External: +0.000000 XC: -393.493232 Entropy (-ST): -1.678817 Local: +24.128203 -------------------------- Free energy: -532.070889 Extrapolated: -531.231481 Dipole-layer corrected work functions: 5.685913, 7.704620 eV Fermi level: -6.69527 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.78831 0.47811 0 337 -6.70260 0.34554 0 338 -6.67833 0.30518 0 339 -6.62896 0.22670 1 336 -6.78812 0.47786 1 337 -6.71660 0.36875 1 338 -6.68911 0.32308 1 339 -6.66963 0.29085 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00212 0.00077 -0.33522 1 O 0.00587 0.00010 0.50166 2 O -0.45448 -0.00523 -0.66363 3 O 0.45352 -0.00453 -0.66111 4 O -0.00027 0.00150 -0.05070 5 O -0.00133 0.00637 0.43850 6 O 0.00309 0.02247 -0.07837 7 O 0.00246 0.03412 -0.06452 8 O 0.12344 0.00186 0.00299 9 O 0.08078 0.00161 0.00953 10 O -0.01371 0.01621 -0.01585 11 O -0.02241 -0.02920 -0.00921 12 O 0.22721 0.00079 -0.01613 13 O -0.00301 0.26540 0.05667 14 O 0.00556 0.01207 -0.33178 15 O -0.00096 0.01087 0.52049 16 O -0.45700 -0.00006 -0.65068 17 O 0.45772 -0.00001 -0.64624 18 O 0.01507 0.00798 -0.00546 19 O -0.00231 -0.05576 0.36405 20 O -0.07176 0.00140 -0.02156 21 O 0.07087 0.00091 -0.00366 22 O -0.10839 -0.06134 0.00673 23 O -0.01194 0.00846 0.03475 24 O -0.02291 0.00172 0.02705 25 O -0.03177 0.00022 -0.01309 26 O -0.04836 -0.08367 -0.05063 27 O -0.23352 0.01195 -0.02887 28 O 0.00564 -0.00937 -0.33163 29 O -0.00050 -0.01156 0.52082 30 O -0.45445 0.00541 -0.66353 31 O 0.45352 0.00459 -0.66095 32 O 0.01721 -0.01219 -0.00656 33 O -0.00254 0.07098 0.36588 34 O 0.00286 -0.02099 -0.07860 35 O 0.00255 -0.03198 -0.06535 36 O -0.10983 0.05682 -0.00487 37 O -0.00209 -0.00716 0.02981 38 O -0.01455 -0.01043 -0.01786 39 O -0.02171 0.03298 -0.01150 40 O -0.04439 0.08125 -0.04829 41 O -0.00477 -0.26890 0.05676 42 O 0.02989 -0.06906 -0.05262 43 O 0.00133 -0.00008 1.47085 44 O -0.00305 -0.00815 1.40918 45 O -0.00300 0.00762 1.40874 46 Ru 0.00381 0.00002 1.63894 47 Ru 0.00193 0.06741 -2.41599 48 Ru -0.02181 0.00144 0.12532 49 Ru -0.03513 0.08306 -0.35181 50 Ru 0.03367 0.00240 -0.02392 51 Ru -0.00984 -0.00094 -0.00968 52 Ru -0.03420 -0.00200 0.04687 53 Ru -0.00051 0.03335 -0.00660 54 Ru 0.00050 -0.00410 1.62982 55 Ru 0.00271 0.00074 -2.37055 56 Ru 0.01592 -0.13187 0.32427 57 Ru -0.02285 -0.00178 -0.24890 58 Ru -0.04489 -0.02788 -0.00495 59 Ru 0.01976 -0.00009 -0.01987 60 Ru 0.12271 -0.00145 -0.12546 61 Ru 0.00050 0.00417 1.62981 62 Ru 0.00180 -0.06815 -2.41589 63 Ru 0.01416 0.13635 0.32341 64 Ru -0.03478 -0.08649 -0.35133 65 Ru -0.04576 0.02946 -0.00286 66 Ru -0.00767 0.01068 -0.01460 67 Ru -0.00458 -0.02976 -0.00717 68 O -0.00804 0.00755 -0.00837 69 O -0.02016 -0.02120 0.00921 70 O -0.01739 0.00343 0.07854 71 O 0.02203 0.07028 -0.04616 72 Ti 0.18466 0.01789 0.02572 73 Ti 0.17650 -0.04543 0.05201 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O Ru Ru O O ORu O ORu 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 3.199400 0.000827 20.141001 ( 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 0.016327 0.001247 23.371269 ( 0.0000, 0.0000, 0.0000) 9 O 3.203676 0.001061 22.790557 ( 0.0000, 0.0000, 0.0000) 10 O 1.244375 1.552973 21.423520 ( 0.0000, 0.0000, 0.0000) 11 O 5.155881 1.556605 21.425359 ( 0.0000, 0.0000, 0.0000) 12 O 0.054073 0.001339 25.961700 ( 0.0000, 0.0000, 0.0000) 13 O 4.510987 1.502801 24.764312 ( 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 3.206503 3.106596 20.177849 ( 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 -0.015206 3.148546 23.403420 ( 0.0000, 0.0000, 0.0000) 23 O 3.172795 3.106874 22.588738 ( 0.0000, 0.0000, 0.0000) 24 O 1.240562 4.665264 21.401288 ( 0.0000, 0.0000, 0.0000) 25 O 5.175317 4.665822 21.427647 ( 0.0000, 0.0000, 0.0000) 26 O 0.093706 3.164736 25.765286 ( 0.0000, 0.0000, 0.0000) 27 O 4.179658 4.666521 24.684799 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205882 6.222406 20.177794 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.013513 6.182311 23.404212 ( 0.0000, 0.0000, 0.0000) 37 O 3.174384 6.222559 22.586304 ( 0.0000, 0.0000, 0.0000) 38 O 1.244503 7.777737 21.424090 ( 0.0000, 0.0000, 0.0000) 39 O 5.156032 7.775078 21.426030 ( 0.0000, 0.0000, 0.0000) 40 O 0.095206 6.164412 25.766426 ( 0.0000, 0.0000, 0.0000) 41 O 4.510877 7.825648 24.765013 ( 0.0000, 0.0000, 0.0000) 42 O 1.978372 7.799037 24.702741 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000034 0.001936 21.407831 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202223 1.516688 21.470874 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229111 0.001606 24.944106 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.057740 1.471893 24.727607 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.011503 3.109402 21.431358 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206127 4.664480 21.442320 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.267884 4.664813 24.724276 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.011676 6.221065 21.431572 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202303 7.812540 21.471295 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.057524 7.856619 24.727667 ( 0.0000, 0.0000, 0.0000) 68 O 3.147274 6.295771 26.798526 ( 0.0000, 0.0000, 0.0000) 69 O 3.143110 3.039630 26.789650 ( 0.0000, 0.0000, 0.0000) 70 O 3.187580 0.002401 26.629717 ( 0.0000, 0.0000, 0.0000) 71 O 1.978306 1.530317 24.701173 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.290624 6.400446 25.174082 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.291592 2.930479 25.166267 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:42:23 -2.36 +inf -531.447429 2 1 iter: 2 02:43:19 -2.21 -2.47 -549.969805 3 1 iter: 3 02:44:15 -2.45 -1.48 -531.286662 4 1 iter: 4 02:45:10 -3.23 -2.81 -531.254488 3 1 iter: 5 02:46:06 -3.71 -3.19 -531.258224 3 1 iter: 6 02:47:02 -4.30 -3.21 -531.249913 3 1 iter: 7 02:47:57 -4.64 -3.42 -531.244472 3 1 iter: 8 02:48:52 -4.95 -3.31 -531.244332 2 1 iter: 9 02:49:48 -5.05 -3.59 -531.245290 2 1 iter: 10 02:50:43 -5.08 -3.70 -531.244276 2 1 iter: 11 02:51:39 -5.27 -3.85 -531.246209 2 1 iter: 12 02:52:35 -5.55 -3.65 -531.243826 2 1 iter: 13 02:53:30 -6.06 -4.12 -531.243966 2 1 iter: 14 02:54:25 -6.45 -4.22 -531.244534 2 1 iter: 15 02:55:21 -6.63 -4.08 -531.244440 2 1 iter: 16 02:56:16 -6.80 -4.28 -531.243836 2 1 iter: 17 02:57:12 -7.03 -4.22 -531.244328 2 1 iter: 18 02:58:08 -7.24 -4.46 -531.244331 2 1 iter: 19 02:59:03 -7.20 -4.47 -531.244012 2 1 iter: 20 02:59:58 -7.01 -4.43 -531.243941 2 1 iter: 21 03:00:54 -7.36 -4.55 -531.244262 2 1 iter: 22 03:01:49 -7.48 -4.79 -531.244075 2 1 Converged after 22 iterations. Dipole moment: (-65.652775, -49.235985, -0.670951) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.805638 Potential: -587.838419 External: +0.000000 XC: -393.515107 Entropy (-ST): -1.677809 Local: +24.142718 -------------------------- Free energy: -532.082979 Extrapolated: -531.244075 Dipole-layer corrected work functions: 5.685689, 7.721296 eV Fermi level: -6.70349 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79657 0.47815 0 337 -6.71040 0.34484 0 338 -6.68567 0.30371 0 339 -6.63665 0.22590 1 336 -6.79584 0.47717 1 337 -6.72485 0.36880 1 338 -6.69660 0.32185 1 339 -6.67768 0.29054 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00212 0.00093 -0.33367 1 O 0.00572 0.00004 0.50084 2 O -0.45402 -0.00507 -0.66363 3 O 0.45302 -0.00449 -0.66131 4 O -0.00569 0.00249 -0.04910 5 O -0.00324 0.00700 0.43323 6 O 0.00332 0.02292 -0.07805 7 O 0.00247 0.03599 -0.06204 8 O 0.02981 0.00345 0.01332 9 O 0.08187 0.00236 0.02458 10 O -0.00338 0.01430 -0.02291 11 O -0.01808 -0.04370 -0.02004 12 O 0.13979 -0.00018 -0.00975 13 O 0.10419 0.05258 0.01428 14 O 0.00545 0.01205 -0.33021 15 O -0.00182 0.01054 0.52180 16 O -0.45665 -0.00006 -0.65062 17 O 0.45711 0.00001 -0.64637 18 O 0.00441 -0.00022 -0.01825 19 O -0.00158 -0.05204 0.35462 20 O -0.07166 0.00136 -0.02186 21 O 0.07102 0.00085 -0.00198 22 O -0.00735 -0.02864 0.00051 23 O -0.01999 0.01355 -0.00148 24 O -0.04271 0.00185 0.04002 25 O -0.03329 0.00133 -0.03151 26 O -0.00460 -0.10558 -0.07981 27 O -0.09613 0.00342 -0.02094 28 O 0.00552 -0.00926 -0.33003 29 O -0.00130 -0.01125 0.52202 30 O -0.45398 0.00526 -0.66353 31 O 0.45302 0.00455 -0.66116 32 O 0.00891 -0.00408 -0.01864 33 O -0.00205 0.06805 0.35665 34 O 0.00305 -0.02146 -0.07823 35 O 0.00264 -0.03386 -0.06285 36 O -0.00736 0.02294 0.00313 37 O -0.01040 -0.01234 -0.00839 38 O -0.00343 -0.00753 -0.02529 39 O -0.01673 0.04634 -0.02375 40 O -0.00339 0.10075 -0.08260 41 O 0.09709 -0.04902 0.01734 42 O -0.05739 -0.01846 -0.04877 43 O 0.00147 -0.00004 1.47228 44 O -0.00331 -0.00786 1.41031 45 O -0.00319 0.00734 1.40988 46 Ru 0.00374 0.00002 1.63893 47 Ru 0.00223 0.06719 -2.41478 48 Ru -0.02089 0.00139 0.11930 49 Ru -0.03536 0.07974 -0.35685 50 Ru 0.02171 0.00198 -0.01954 51 Ru -0.01193 0.01964 0.00786 52 Ru -0.19829 -0.00447 0.04908 53 Ru 0.01494 0.04076 0.01685 54 Ru 0.00034 -0.00423 1.62961 55 Ru 0.00375 0.00075 -2.36892 56 Ru 0.01910 -0.12949 0.32976 57 Ru -0.02266 -0.00176 -0.25445 58 Ru -0.03440 -0.01652 0.01073 59 Ru -0.01039 0.00065 0.02228 60 Ru -0.06607 0.00161 -0.05831 61 Ru 0.00034 0.00429 1.62954 62 Ru 0.00202 -0.06792 -2.41465 63 Ru 0.01712 0.13377 0.32920 64 Ru -0.03502 -0.08353 -0.35642 65 Ru -0.03454 0.01887 0.01157 66 Ru -0.01016 -0.01280 0.00302 67 Ru 0.01784 -0.03796 0.01766 68 O -0.00593 0.01217 0.03420 69 O -0.01360 -0.02494 0.04500 70 O 0.00753 0.00419 0.04082 71 O -0.06335 0.00921 -0.04029 72 Ti 0.14835 -0.12998 -0.00017 73 Ti 0.14376 0.11255 0.00674 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu 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 3.199367 0.000862 20.140029 ( 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 0.018732 0.001324 23.371400 ( 0.0000, 0.0000, 0.0000) 9 O 3.205597 0.001110 22.791230 ( 0.0000, 0.0000, 0.0000) 10 O 1.244182 1.553490 21.423135 ( 0.0000, 0.0000, 0.0000) 11 O 5.155429 1.555790 21.425101 ( 0.0000, 0.0000, 0.0000) 12 O 0.060144 0.001364 25.960780 ( 0.0000, 0.0000, 0.0000) 13 O 4.513345 1.506148 24.766266 ( 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 3.206884 3.106732 20.177816 ( 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 -0.018066 3.147695 23.403111 ( 0.0000, 0.0000, 0.0000) 23 O 3.172096 3.106902 22.589391 ( 0.0000, 0.0000, 0.0000) 24 O 1.239867 4.665320 21.401838 ( 0.0000, 0.0000, 0.0000) 25 O 5.174602 4.665856 21.427390 ( 0.0000, 0.0000, 0.0000) 26 O 0.093087 3.164063 25.763362 ( 0.0000, 0.0000, 0.0000) 27 O 4.173681 4.666606 24.682394 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.206334 6.222177 20.177753 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.016491 6.183008 23.403854 ( 0.0000, 0.0000, 0.0000) 37 O 3.173989 6.222548 22.586794 ( 0.0000, 0.0000, 0.0000) 38 O 1.244299 7.777426 21.423677 ( 0.0000, 0.0000, 0.0000) 39 O 5.155598 7.776049 21.425736 ( 0.0000, 0.0000, 0.0000) 40 O 0.094679 6.165051 25.764494 ( 0.0000, 0.0000, 0.0000) 41 O 4.513156 7.822435 24.766971 ( 0.0000, 0.0000, 0.0000) 42 O 1.979214 7.797764 24.701655 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000633 0.002004 21.407344 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201952 1.516874 21.470986 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.228508 0.001528 24.944742 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059088 1.472787 24.727302 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.010484 3.108963 21.431101 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206267 4.664478 21.442658 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.270159 4.664808 24.721647 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.010637 6.221598 21.431347 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202071 7.812525 21.471314 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.058881 7.855780 24.727354 ( 0.0000, 0.0000, 0.0000) 68 O 3.146652 6.295795 26.799488 ( 0.0000, 0.0000, 0.0000) 69 O 3.142096 3.039122 26.790987 ( 0.0000, 0.0000, 0.0000) 70 O 3.187292 0.002518 26.630490 ( 0.0000, 0.0000, 0.0000) 71 O 1.979000 1.531474 24.700254 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.294383 6.400368 25.175127 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.295199 2.930009 25.167797 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:03:55 -3.22 +inf -531.300722 3 1 iter: 2 03:04:50 -2.88 -2.79 -535.454298 3 1 iter: 3 03:05:46 -3.09 -1.75 -531.257892 3 1 iter: 4 03:06:41 -3.84 -3.14 -531.251777 3 1 iter: 5 03:07:38 -4.29 -3.51 -531.254242 3 1 iter: 6 03:08:33 -4.90 -3.48 -531.252152 3 1 iter: 7 03:09:28 -5.28 -3.65 -531.249677 2 1 iter: 8 03:10:24 -5.50 -3.94 -531.248564 2 1 iter: 9 03:11:19 -5.85 -3.95 -531.249471 2 1 iter: 10 03:12:15 -6.08 -4.01 -531.248349 2 1 iter: 11 03:13:10 -5.97 -3.98 -531.248863 2 1 iter: 12 03:14:06 -6.09 -4.16 -531.249372 2 1 iter: 13 03:15:01 -6.45 -4.11 -531.248587 2 1 iter: 14 03:15:56 -6.92 -4.53 -531.248441 2 1 iter: 15 03:16:52 -7.22 -4.38 -531.248884 2 1 iter: 16 03:17:47 -7.53 -4.56 -531.248701 2 1 Converged after 16 iterations. Dipole moment: (-65.628918, -49.260123, -0.673152) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.876266 Potential: -587.922366 External: +0.000000 XC: -393.514525 Entropy (-ST): -1.677911 Local: +24.150880 -------------------------- Free energy: -532.087657 Extrapolated: -531.248701 Dipole-layer corrected work functions: 5.685435, 7.727719 eV Fermi level: -6.70658 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79962 0.47811 0 337 -6.71352 0.34491 0 338 -6.68851 0.30331 0 339 -6.63960 0.22570 1 336 -6.79879 0.47699 1 337 -6.72795 0.36882 1 338 -6.69966 0.32182 1 339 -6.68080 0.29060 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00213 0.00097 -0.33288 1 O 0.00563 0.00000 0.50071 2 O -0.45481 -0.00497 -0.66314 3 O 0.45381 -0.00440 -0.66082 4 O -0.00799 0.00220 -0.03002 5 O -0.00164 0.00744 0.42884 6 O 0.00403 0.02373 -0.07943 7 O 0.00202 0.03702 -0.06251 8 O 0.01095 0.00405 0.01500 9 O 0.06926 0.00279 0.02906 10 O 0.00066 0.01325 -0.01982 11 O -0.01277 -0.04301 -0.02193 12 O 0.12714 0.00090 -0.02050 13 O 0.08767 -0.02150 0.02314 14 O 0.00532 0.01207 -0.32928 15 O -0.00201 0.01075 0.52259 16 O -0.45752 -0.00006 -0.64996 17 O 0.45792 0.00001 -0.64577 18 O -0.00047 0.00137 -0.01201 19 O -0.00334 -0.05220 0.35505 20 O -0.07115 0.00128 -0.02303 21 O 0.07089 0.00081 -0.00176 22 O 0.00446 -0.01530 -0.01447 23 O -0.02812 0.00611 -0.01401 24 O -0.04582 0.00170 0.04338 25 O -0.02917 0.00135 -0.02974 26 O -0.00496 -0.07404 -0.07385 27 O -0.05745 -0.00034 -0.01472 28 O 0.00539 -0.00920 -0.32911 29 O -0.00150 -0.01148 0.52276 30 O -0.45476 0.00517 -0.66302 31 O 0.45382 0.00448 -0.66067 32 O 0.00383 -0.00486 -0.01285 33 O -0.00376 0.06875 0.35729 34 O 0.00370 -0.02225 -0.07953 35 O 0.00230 -0.03494 -0.06317 36 O 0.00390 0.01690 -0.00981 37 O -0.01842 -0.00258 -0.02257 38 O 0.00094 -0.00633 -0.02166 39 O -0.01129 0.04572 -0.02573 40 O -0.00425 0.07233 -0.07800 41 O 0.08203 0.02552 0.02586 42 O -0.03453 -0.02249 -0.03814 43 O 0.00131 -0.00002 1.47312 44 O -0.00342 -0.00744 1.41090 45 O -0.00327 0.00693 1.41045 46 Ru 0.00368 0.00002 1.64009 47 Ru 0.00249 0.06751 -2.41374 48 Ru -0.02094 0.00155 0.11290 49 Ru -0.03526 0.08013 -0.35822 50 Ru 0.00779 0.00197 -0.00908 51 Ru -0.01043 0.01084 0.01097 52 Ru -0.15020 -0.00348 0.02507 53 Ru 0.01183 0.01496 0.01035 54 Ru 0.00034 -0.00411 1.63062 55 Ru 0.00408 0.00076 -2.36796 56 Ru 0.01989 -0.12930 0.32961 57 Ru -0.02285 -0.00174 -0.25421 58 Ru -0.02298 -0.00269 0.01092 59 Ru -0.03125 0.00060 0.02566 60 Ru -0.07079 0.00097 -0.00795 61 Ru 0.00033 0.00417 1.63053 62 Ru 0.00224 -0.06822 -2.41359 63 Ru 0.01790 0.13338 0.32909 64 Ru -0.03494 -0.08408 -0.35778 65 Ru -0.02221 0.00517 0.01111 66 Ru -0.00917 -0.00704 0.00701 67 Ru 0.01564 -0.01298 0.01106 68 O -0.00682 0.01164 0.03551 69 O -0.01371 -0.02572 0.04316 70 O 0.00888 0.00386 0.03170 71 O -0.03876 0.01179 -0.03263 72 Ti 0.08352 -0.13746 0.00925 73 Ti 0.08208 0.12908 0.00961 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199172 0.000956 20.138000 ( 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 0.025114 0.001591 23.371845 ( 0.0000, 0.0000, 0.0000) 9 O 3.210927 0.001282 22.793722 ( 0.0000, 0.0000, 0.0000) 10 O 1.243821 1.555078 21.422103 ( 0.0000, 0.0000, 0.0000) 11 O 5.154318 1.553306 21.424246 ( 0.0000, 0.0000, 0.0000) 12 O 0.078513 0.001464 25.957212 ( 0.0000, 0.0000, 0.0000) 13 O 4.521751 1.511354 24.772853 ( 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 3.207882 3.107172 20.178030 ( 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 -0.026835 3.145837 23.401228 ( 0.0000, 0.0000, 0.0000) 23 O 3.169445 3.106536 22.590703 ( 0.0000, 0.0000, 0.0000) 24 O 1.237583 4.665494 21.403537 ( 0.0000, 0.0000, 0.0000) 25 O 5.172634 4.665976 21.426727 ( 0.0000, 0.0000, 0.0000) 26 O 0.091385 3.163904 25.757449 ( 0.0000, 0.0000, 0.0000) 27 O 4.157287 4.666660 24.674333 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.207543 6.221489 20.177934 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.025622 6.184708 23.401986 ( 0.0000, 0.0000, 0.0000) 37 O 3.172282 6.223043 22.587540 ( 0.0000, 0.0000, 0.0000) 38 O 1.243920 7.776500 21.422596 ( 0.0000, 0.0000, 0.0000) 39 O 5.154542 7.779044 21.424787 ( 0.0000, 0.0000, 0.0000) 40 O 0.093226 6.165149 25.758477 ( 0.0000, 0.0000, 0.0000) 41 O 4.521327 7.817646 24.773549 ( 0.0000, 0.0000, 0.0000) 42 O 1.982751 7.794047 24.698848 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001781 0.002218 21.406347 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201140 1.517240 21.471680 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.228667 0.001325 24.945324 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.063940 1.474643 24.725999 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.007980 3.108346 21.430256 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205642 4.664466 21.444337 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.280509 4.664797 24.715830 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.008107 6.222534 21.430560 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201350 7.812522 21.471771 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.063847 7.854053 24.726023 ( 0.0000, 0.0000, 0.0000) 68 O 3.144474 6.295806 26.803098 ( 0.0000, 0.0000, 0.0000) 69 O 3.138672 3.037542 26.795622 ( 0.0000, 0.0000, 0.0000) 70 O 3.186586 0.002875 26.631935 ( 0.0000, 0.0000, 0.0000) 71 O 1.982163 1.534714 24.697840 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.302662 6.399144 25.179011 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.303142 2.930021 25.172793 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:19:53 -2.34 +inf -531.265742 3 1 iter: 2 03:20:48 -3.15 -3.03 -531.463833 3 1 iter: 3 03:21:44 -3.55 -2.39 -531.316384 3 1 iter: 4 03:22:39 -4.12 -2.75 -531.260566 3 1 iter: 5 03:23:35 -4.51 -3.22 -531.268087 3 1 iter: 6 03:24:30 -4.81 -3.15 -531.261483 3 1 iter: 7 03:25:25 -4.77 -3.29 -531.254467 2 1 iter: 8 03:26:20 -5.09 -3.57 -531.254405 2 1 iter: 9 03:27:16 -5.21 -3.64 -531.258215 2 1 iter: 10 03:28:11 -5.09 -3.53 -531.253908 2 1 iter: 11 03:29:07 -5.41 -3.66 -531.255097 2 1 iter: 12 03:30:02 -5.82 -4.15 -531.255153 2 1 iter: 13 03:30:57 -6.36 -4.13 -531.254537 2 1 iter: 14 03:31:52 -6.65 -4.05 -531.255017 2 1 iter: 15 03:32:48 -6.63 -4.34 -531.255145 2 1 iter: 16 03:33:43 -6.66 -4.42 -531.254975 2 1 iter: 17 03:34:39 -6.56 -4.39 -531.255715 2 1 iter: 18 03:35:34 -6.74 -4.19 -531.255549 2 1 iter: 19 03:36:30 -7.18 -4.35 -531.255010 2 1 iter: 20 03:37:25 -7.07 -4.54 -531.255537 2 1 iter: 21 03:38:20 -7.23 -4.34 -531.255280 2 1 iter: 22 03:39:16 -7.19 -4.66 -531.255052 2 1 iter: 23 03:40:12 -7.99 -4.86 -531.255148 2 1 Converged after 23 iterations. Dipole moment: (-65.403030, -49.340325, -0.676320) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.019029 Potential: -588.068948 External: +0.000000 XC: -393.536732 Entropy (-ST): -1.677629 Local: +24.170317 -------------------------- Free energy: -532.093963 Extrapolated: -531.255148 Dipole-layer corrected work functions: 5.685277, 7.737173 eV Fermi level: -6.71123 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.80422 0.47804 0 337 -6.71795 0.34454 0 338 -6.69250 0.30221 0 339 -6.64437 0.22588 1 336 -6.80337 0.47690 1 337 -6.73254 0.36872 1 338 -6.70399 0.32128 1 339 -6.68495 0.28979 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00207 0.00109 -0.33315 1 O 0.00540 -0.00009 0.49855 2 O -0.45421 -0.00513 -0.66291 3 O 0.45318 -0.00462 -0.66060 4 O -0.01049 0.00196 0.00652 5 O -0.00057 0.00839 0.42001 6 O 0.00512 0.02437 -0.08022 7 O 0.00114 0.03884 -0.06227 8 O 0.00340 0.00498 0.00527 9 O 0.03891 0.00549 0.04483 10 O 0.00404 0.01090 -0.01208 11 O -0.00059 -0.04016 -0.02648 12 O 0.14000 0.00134 0.02080 13 O 0.02708 -0.09554 0.04997 14 O 0.00552 0.01147 -0.32867 15 O -0.00295 0.01025 0.52414 16 O -0.45694 -0.00007 -0.64953 17 O 0.45724 0.00000 -0.64551 18 O -0.01691 0.00037 -0.00666 19 O -0.00524 -0.05273 0.34980 20 O -0.07085 0.00113 -0.02369 21 O 0.07094 0.00076 -0.00054 22 O 0.02582 0.00138 -0.03798 23 O -0.02793 -0.00366 -0.02770 24 O -0.03791 0.00151 0.04169 25 O -0.02861 0.00238 -0.02591 26 O -0.00220 -0.03857 -0.04987 27 O 0.02152 -0.02144 0.01801 28 O 0.00558 -0.00836 -0.32847 29 O -0.00247 -0.01105 0.52422 30 O -0.45414 0.00535 -0.66277 31 O 0.45318 0.00473 -0.66046 32 O -0.01265 -0.00204 -0.00836 33 O -0.00548 0.07048 0.35247 34 O 0.00462 -0.02274 -0.08002 35 O 0.00169 -0.03674 -0.06250 36 O 0.02521 0.01718 -0.03531 37 O -0.02277 0.01075 -0.03479 38 O 0.00468 -0.00374 -0.01374 39 O 0.00033 0.03498 -0.02834 40 O -0.00470 0.03455 -0.05766 41 O 0.02125 0.09639 0.05409 42 O -0.00181 0.00203 -0.01911 43 O 0.00101 0.00003 1.47379 44 O -0.00366 -0.00752 1.41133 45 O -0.00341 0.00699 1.41086 46 Ru 0.00362 0.00003 1.63996 47 Ru 0.00305 0.06730 -2.41311 48 Ru -0.02033 0.00194 0.10836 49 Ru -0.03541 0.08033 -0.36098 50 Ru -0.01597 0.00231 -0.00183 51 Ru 0.00124 -0.00324 0.00613 52 Ru -0.06113 -0.00116 0.00857 53 Ru 0.01518 0.01337 -0.00649 54 Ru 0.00036 -0.00468 1.62971 55 Ru 0.00480 0.00081 -2.36642 56 Ru 0.02357 -0.12890 0.33468 57 Ru -0.02470 -0.00175 -0.25544 58 Ru -0.01035 0.01161 0.00331 59 Ru -0.05320 0.00048 0.02248 60 Ru -0.02246 0.00127 0.03583 61 Ru 0.00036 0.00473 1.62959 62 Ru 0.00270 -0.06799 -2.41290 63 Ru 0.02182 0.13233 0.33425 64 Ru -0.03524 -0.08474 -0.36050 65 Ru -0.01023 -0.00854 0.00310 66 Ru 0.00360 0.00488 0.00323 67 Ru 0.01645 -0.01193 -0.00650 68 O 0.00588 0.01291 0.03509 69 O 0.00003 -0.03335 0.03628 70 O 0.00089 0.00361 -0.00436 71 O 0.00320 -0.00613 -0.02167 72 Ti -0.02664 -0.10223 0.00742 73 Ti -0.02817 0.11167 0.00053 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198894 0.001054 20.136717 ( 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 0.030256 0.001864 23.372097 ( 0.0000, 0.0000, 0.0000) 9 O 3.215409 0.001516 22.796196 ( 0.0000, 0.0000, 0.0000) 10 O 1.243579 1.556463 21.421193 ( 0.0000, 0.0000, 0.0000) 11 O 5.153538 1.550835 21.423144 ( 0.0000, 0.0000, 0.0000) 12 O 0.094910 0.001565 25.955150 ( 0.0000, 0.0000, 0.0000) 13 O 4.527455 1.514070 24.778648 ( 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 3.208297 3.107592 20.178078 ( 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 -0.033766 3.144314 23.399050 ( 0.0000, 0.0000, 0.0000) 23 O 3.167310 3.106020 22.591043 ( 0.0000, 0.0000, 0.0000) 24 O 1.235320 4.665636 21.405470 ( 0.0000, 0.0000, 0.0000) 25 O 5.170724 4.666094 21.425909 ( 0.0000, 0.0000, 0.0000) 26 O 0.088803 3.162832 25.752601 ( 0.0000, 0.0000, 0.0000) 27 O 4.147874 4.666220 24.669113 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.208187 6.220859 20.177911 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.032844 6.186486 23.399828 ( 0.0000, 0.0000, 0.0000) 37 O 3.170919 6.223825 22.587311 ( 0.0000, 0.0000, 0.0000) 38 O 1.243665 7.775727 21.421604 ( 0.0000, 0.0000, 0.0000) 39 O 5.153832 7.781765 21.423579 ( 0.0000, 0.0000, 0.0000) 40 O 0.090763 6.166071 25.753418 ( 0.0000, 0.0000, 0.0000) 41 O 4.526767 7.815259 24.779401 ( 0.0000, 0.0000, 0.0000) 42 O 1.985970 7.791513 24.696516 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002332 0.002419 21.405582 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200611 1.517238 21.472178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229258 0.001183 24.946222 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067600 1.476328 24.724871 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005814 3.108043 21.429620 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204368 4.664464 21.445805 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.285573 4.664824 24.711898 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005917 6.223112 21.429946 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200943 7.812844 21.472033 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.067598 7.852503 24.724863 ( 0.0000, 0.0000, 0.0000) 68 O 3.143297 6.296379 26.806317 ( 0.0000, 0.0000, 0.0000) 69 O 3.136567 3.035482 26.799631 ( 0.0000, 0.0000, 0.0000) 70 O 3.185853 0.003210 26.632937 ( 0.0000, 0.0000, 0.0000) 71 O 1.985230 1.536890 24.695711 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.306913 6.395576 25.182029 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.307101 2.932910 25.176511 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:42:18 -2.62 +inf -531.272313 3 1 iter: 2 03:43:13 -2.90 -2.85 -533.887713 2 1 iter: 3 03:44:09 -3.15 -1.91 -531.268061 3 1 iter: 4 03:45:04 -4.02 -3.18 -531.269815 3 1 iter: 5 03:46:00 -4.41 -3.19 -531.265220 3 1 iter: 6 03:46:55 -4.61 -3.27 -531.259414 3 1 iter: 7 03:47:50 -4.97 -3.59 -531.258997 3 1 iter: 8 03:48:46 -5.18 -3.71 -531.257516 2 1 iter: 9 03:49:41 -5.35 -3.81 -531.256964 2 1 iter: 10 03:50:36 -5.37 -3.65 -531.265437 3 1 iter: 11 03:51:32 -5.38 -3.35 -531.257983 3 1 iter: 12 03:52:27 -5.84 -4.19 -531.258008 2 1 iter: 13 03:53:23 -6.21 -4.13 -531.257830 2 1 iter: 14 03:54:18 -6.73 -4.22 -531.258111 2 1 iter: 15 03:55:13 -6.89 -4.43 -531.257840 2 1 iter: 16 03:56:09 -6.88 -4.25 -531.258309 2 1 iter: 17 03:57:05 -7.01 -4.50 -531.258241 2 1 iter: 18 03:58:00 -6.95 -4.54 -531.258344 2 1 iter: 19 03:58:55 -7.35 -4.59 -531.258123 2 1 iter: 20 03:59:51 -7.22 -4.72 -531.258538 2 1 iter: 21 04:00:46 -7.62 -4.38 -531.258380 1 1 Converged after 21 iterations. Dipole moment: (-65.126201, -49.427258, -0.677338) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.019909 Potential: -588.090740 External: +0.000000 XC: -393.531054 Entropy (-ST): -1.676666 Local: +24.181838 -------------------------- Free energy: -532.096713 Extrapolated: -531.258380 Dipole-layer corrected work functions: 5.684888, 7.739872 eV Fermi level: -6.71238 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.80519 0.47779 0 337 -6.71914 0.34459 0 338 -6.69332 0.30166 0 339 -6.64550 0.22585 1 336 -6.80466 0.47707 1 337 -6.73372 0.36876 1 338 -6.70495 0.32096 1 339 -6.68558 0.28893 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00171 0.00117 -0.33296 1 O 0.00533 -0.00021 0.49747 2 O -0.45401 -0.00493 -0.66280 3 O 0.45304 -0.00447 -0.66049 4 O -0.01299 0.00181 0.03449 5 O -0.00017 0.00929 0.40979 6 O 0.00599 0.02504 -0.08068 7 O 0.00029 0.04028 -0.06263 8 O 0.02083 0.00310 0.00777 9 O 0.03506 0.00671 0.06355 10 O 0.00301 0.00380 -0.00327 11 O 0.00707 -0.02832 -0.02566 12 O 0.06574 -0.00538 -0.01783 13 O -0.03363 -0.14056 0.05059 14 O 0.00562 0.01088 -0.32820 15 O -0.00355 0.01033 0.52525 16 O -0.45668 -0.00007 -0.64914 17 O 0.45691 0.00000 -0.64525 18 O -0.02861 -0.00109 0.00076 19 O -0.00685 -0.05186 0.34446 20 O -0.07013 0.00095 -0.02492 21 O 0.07048 0.00069 -0.00011 22 O 0.02947 0.00045 -0.05416 23 O -0.01463 -0.00868 -0.03503 24 O -0.01973 0.00232 0.03019 25 O -0.02694 0.00356 -0.02358 26 O 0.01217 -0.00788 -0.00934 27 O 0.08115 -0.03462 0.04295 28 O 0.00565 -0.00758 -0.32800 29 O -0.00313 -0.01120 0.52524 30 O -0.45393 0.00516 -0.66265 31 O 0.45304 0.00461 -0.66036 32 O -0.02596 0.00263 -0.00150 33 O -0.00686 0.07040 0.34734 34 O 0.00532 -0.02324 -0.08023 35 O 0.00112 -0.03816 -0.06249 36 O 0.02663 0.02492 -0.05118 37 O -0.01917 0.01658 -0.03772 38 O 0.00426 0.00140 -0.00498 39 O 0.00665 0.01223 -0.02413 40 O 0.00845 0.00583 -0.01323 41 O -0.03456 0.13263 0.05769 42 O 0.02930 0.00377 -0.01506 43 O 0.00076 0.00006 1.47612 44 O -0.00386 -0.00725 1.41329 45 O -0.00352 0.00670 1.41277 46 Ru 0.00353 0.00001 1.63938 47 Ru 0.00334 0.06768 -2.41171 48 Ru -0.02047 0.00243 0.10181 49 Ru -0.03446 0.08100 -0.36276 50 Ru -0.01606 0.00174 0.00352 51 Ru 0.00457 -0.01601 0.00537 52 Ru 0.01799 0.00115 -0.00467 53 Ru 0.01234 -0.01936 -0.01704 54 Ru 0.00036 -0.00462 1.62856 55 Ru 0.00522 0.00090 -2.36536 56 Ru 0.02576 -0.12782 0.33814 57 Ru -0.02553 -0.00177 -0.25700 58 Ru -0.00405 0.01509 -0.00524 59 Ru -0.06345 0.00033 0.00545 60 Ru -0.01857 -0.00118 0.04696 61 Ru 0.00036 0.00468 1.62843 62 Ru 0.00290 -0.06838 -2.41148 63 Ru 0.02427 0.13090 0.33744 64 Ru -0.03442 -0.08588 -0.36227 65 Ru -0.00320 -0.01081 -0.00559 66 Ru 0.00685 0.01719 0.00299 67 Ru 0.00972 0.02166 -0.01871 68 O 0.01751 -0.00072 0.01844 69 O 0.00879 -0.02529 0.02021 70 O -0.00695 0.00297 -0.01757 71 O 0.03635 -0.00306 -0.02264 72 Ti -0.06871 -0.01528 0.02062 73 Ti -0.06996 0.03088 0.01074 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198651 0.001103 20.136977 ( 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 0.031965 0.001972 23.372216 ( 0.0000, 0.0000, 0.0000) 9 O 3.217026 0.001677 22.797784 ( 0.0000, 0.0000, 0.0000) 10 O 1.243558 1.556881 21.420947 ( 0.0000, 0.0000, 0.0000) 11 O 5.153476 1.549826 21.422494 ( 0.0000, 0.0000, 0.0000) 12 O 0.100111 0.001495 25.954283 ( 0.0000, 0.0000, 0.0000) 13 O 4.528593 1.512322 24.780900 ( 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 3.207980 3.107698 20.178118 ( 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 -0.035558 3.143906 23.397576 ( 0.0000, 0.0000, 0.0000) 23 O 3.166646 3.105662 22.590514 ( 0.0000, 0.0000, 0.0000) 24 O 1.234503 4.665704 21.406329 ( 0.0000, 0.0000, 0.0000) 25 O 5.169875 4.666176 21.425411 ( 0.0000, 0.0000, 0.0000) 26 O 0.087953 3.162499 25.751336 ( 0.0000, 0.0000, 0.0000) 27 O 4.147653 4.665548 24.668312 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.207964 6.220730 20.177897 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.034749 6.187343 23.398414 ( 0.0000, 0.0000, 0.0000) 37 O 3.170368 6.224372 22.586599 ( 0.0000, 0.0000, 0.0000) 38 O 1.243656 7.775542 21.421310 ( 0.0000, 0.0000, 0.0000) 39 O 5.153785 7.782584 21.422933 ( 0.0000, 0.0000, 0.0000) 40 O 0.089879 6.166300 25.752045 ( 0.0000, 0.0000, 0.0000) 41 O 4.527817 7.816960 24.781771 ( 0.0000, 0.0000, 0.0000) 42 O 1.987423 7.791096 24.695738 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002226 0.002497 21.405453 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200544 1.516978 21.472407 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.230195 0.001173 24.946404 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.068885 1.476535 24.724297 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005195 3.108198 21.429335 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203117 4.664467 21.446327 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.287039 4.664824 24.711491 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005301 6.223092 21.429652 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200941 7.813205 21.472166 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.068873 7.852370 24.724253 ( 0.0000, 0.0000, 0.0000) 68 O 3.143316 6.296606 26.807540 ( 0.0000, 0.0000, 0.0000) 69 O 3.136230 3.034498 26.801095 ( 0.0000, 0.0000, 0.0000) 70 O 3.185518 0.003344 26.632786 ( 0.0000, 0.0000, 0.0000) 71 O 1.986759 1.537234 24.694862 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.306380 6.393999 25.183188 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.306466 2.934580 25.177674 ( 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 04:02:52 -3.43 +inf -531.557595 3 1 iter: 2 04:03:47 -1.93 -2.31 -563.800208 4 1 iter: 3 04:04:42 -2.24 -1.37 -531.938432 4 1 iter: 4 04:05:38 -2.85 -2.23 -531.303685 4 1 iter: 5 04:06:33 -3.36 -2.92 -531.274002 3 1 iter: 6 04:07:29 -3.87 -3.18 -531.264639 3 1 iter: 7 04:08:24 -4.26 -3.60 -531.261448 2 1 iter: 8 04:09:19 -4.86 -3.80 -531.265749 3 1 iter: 9 04:10:15 -5.05 -3.45 -531.261467 2 1 iter: 10 04:11:10 -5.43 -3.95 -531.261452 2 1 iter: 11 04:12:06 -5.73 -3.94 -531.261720 2 1 iter: 12 04:13:01 -5.95 -3.88 -531.261020 2 1 iter: 13 04:13:57 -6.16 -4.09 -531.260386 2 1 iter: 14 04:14:52 -6.47 -4.19 -531.260747 2 1 iter: 15 04:15:47 -6.30 -4.21 -531.259879 2 1 iter: 16 04:16:43 -6.57 -4.41 -531.259691 2 1 iter: 17 04:17:39 -7.00 -4.21 -531.259988 2 1 iter: 18 04:18:34 -7.22 -4.54 -531.259917 2 1 iter: 19 04:19:29 -7.35 -4.45 -531.260074 2 1 iter: 20 04:20:25 -7.23 -4.70 -531.260273 2 1 iter: 21 04:21:20 -7.74 -4.96 -531.260312 2 1 Converged after 21 iterations. Dipole moment: (-65.067616, -49.461091, -0.675825) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.999392 Potential: -588.065515 External: +0.000000 XC: -393.538212 Entropy (-ST): -1.676465 Local: +24.182256 -------------------------- Free energy: -532.098544 Extrapolated: -531.260312 Dipole-layer corrected work functions: 5.685164, 7.735560 eV Fermi level: -6.71036 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.80292 0.47746 0 337 -6.71706 0.34449 0 338 -6.69119 0.30148 0 339 -6.64368 0.22614 1 336 -6.80274 0.47721 1 337 -6.73138 0.36823 1 338 -6.70258 0.32036 1 339 -6.68366 0.28909 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00180 0.00119 -0.33277 1 O 0.00542 -0.00027 0.49790 2 O -0.45460 -0.00489 -0.66269 3 O 0.45365 -0.00441 -0.66032 4 O -0.01507 0.00138 0.02829 5 O 0.00105 0.00960 0.40684 6 O 0.00532 0.02515 -0.08052 7 O 0.00048 0.03996 -0.06305 8 O 0.02943 0.00109 0.00337 9 O 0.04399 0.00652 0.06397 10 O 0.00027 0.00107 -0.00125 11 O 0.00524 -0.02393 -0.02384 12 O 0.05390 -0.00487 -0.02028 13 O -0.05228 -0.10796 0.06167 14 O 0.00545 0.01055 -0.32822 15 O -0.00358 0.01028 0.52626 16 O -0.45720 -0.00007 -0.64901 17 O 0.45745 -0.00000 -0.64509 18 O -0.02842 -0.00189 0.00267 19 O -0.00747 -0.05079 0.34256 20 O -0.07036 0.00085 -0.02504 21 O 0.07044 0.00072 -0.00002 22 O 0.02435 -0.00249 -0.04640 23 O -0.01140 -0.00874 -0.03103 24 O -0.01628 0.00315 0.02399 25 O -0.03144 0.00400 -0.02706 26 O 0.02122 -0.00787 -0.00329 27 O 0.04055 -0.02051 0.04637 28 O 0.00547 -0.00716 -0.32804 29 O -0.00321 -0.01118 0.52617 30 O -0.45452 0.00512 -0.66254 31 O 0.45366 0.00455 -0.66019 32 O -0.02713 0.00382 -0.00013 33 O -0.00699 0.06961 0.34514 34 O 0.00458 -0.02322 -0.08006 35 O 0.00136 -0.03787 -0.06278 36 O 0.01860 0.02693 -0.04451 37 O -0.01808 0.01495 -0.03141 38 O 0.00191 0.00433 -0.00321 39 O 0.00502 0.00768 -0.02158 40 O 0.01662 0.00572 -0.00509 41 O -0.04733 0.10611 0.06839 42 O 0.03002 -0.01123 -0.02235 43 O 0.00071 0.00008 1.47386 44 O -0.00388 -0.00742 1.41088 45 O -0.00353 0.00684 1.41034 46 Ru 0.00348 -0.00000 1.64021 47 Ru 0.00331 0.06810 -2.41354 48 Ru -0.02162 0.00268 0.10226 49 Ru -0.03353 0.08112 -0.36524 50 Ru -0.00579 -0.00011 0.00113 51 Ru 0.00357 -0.01834 0.00673 52 Ru 0.03439 0.00159 -0.00805 53 Ru -0.00556 -0.02055 -0.01917 54 Ru 0.00034 -0.00457 1.62918 55 Ru 0.00520 0.00094 -2.36748 56 Ru 0.02644 -0.12740 0.33806 57 Ru -0.02559 -0.00177 -0.26017 58 Ru -0.00475 0.00862 -0.01093 59 Ru -0.05034 0.00123 -0.01193 60 Ru 0.02084 -0.00107 0.03265 61 Ru 0.00034 0.00464 1.62907 62 Ru 0.00284 -0.06882 -2.41329 63 Ru 0.02501 0.13051 0.33708 64 Ru -0.03343 -0.08615 -0.36477 65 Ru -0.00303 -0.00549 -0.01051 66 Ru 0.00484 0.02035 0.00500 67 Ru -0.00882 0.02199 -0.02131 68 O 0.01602 -0.00626 0.01305 69 O 0.00525 -0.02330 0.01014 70 O -0.01504 0.00378 -0.00138 71 O 0.03629 0.01346 -0.03178 72 Ti -0.03884 0.03095 0.01583 73 Ti -0.04096 -0.02646 0.01411 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti Ou O O O O Ti Ru OO OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196971 0.001388 20.138121 ( 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 0.044016 0.002545 23.372753 ( 0.0000, 0.0000, 0.0000) 9 O 3.228181 0.002694 22.808144 ( 0.0000, 0.0000, 0.0000) 10 O 1.243220 1.559468 21.419474 ( 0.0000, 0.0000, 0.0000) 11 O 5.152879 1.543621 21.418525 ( 0.0000, 0.0000, 0.0000) 12 O 0.133901 0.001081 25.948207 ( 0.0000, 0.0000, 0.0000) 13 O 4.535510 1.504094 24.796664 ( 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 3.206114 3.108303 20.178602 ( 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 -0.047838 3.141037 23.388633 ( 0.0000, 0.0000, 0.0000) 23 O 3.162240 3.103423 22.587767 ( 0.0000, 0.0000, 0.0000) 24 O 1.229509 4.666213 21.411360 ( 0.0000, 0.0000, 0.0000) 25 O 5.164096 4.666745 21.422058 ( 0.0000, 0.0000, 0.0000) 26 O 0.083804 3.161111 25.743183 ( 0.0000, 0.0000, 0.0000) 27 O 4.140277 4.662200 24.662247 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.206617 6.219984 20.178016 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.047943 6.192968 23.389756 ( 0.0000, 0.0000, 0.0000) 37 O 3.166610 6.227674 22.582837 ( 0.0000, 0.0000, 0.0000) 38 O 1.243425 7.774490 21.419535 ( 0.0000, 0.0000, 0.0000) 39 O 5.153272 7.787637 21.419053 ( 0.0000, 0.0000, 0.0000) 40 O 0.085507 6.167083 25.743356 ( 0.0000, 0.0000, 0.0000) 41 O 4.534556 7.825285 24.798250 ( 0.0000, 0.0000, 0.0000) 42 O 1.997040 7.787035 24.690162 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002305 0.002894 21.404412 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199989 1.515296 21.474037 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237339 0.001131 24.947047 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.076565 1.477864 24.720263 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001141 3.108769 21.427030 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196031 4.664538 21.448697 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.296544 4.664810 24.707446 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001322 6.223348 21.427357 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200738 7.815582 21.473230 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.076430 7.851452 24.719953 ( 0.0000, 0.0000, 0.0000) 68 O 3.142900 6.297390 26.815374 ( 0.0000, 0.0000, 0.0000) 69 O 3.133228 3.028516 26.810247 ( 0.0000, 0.0000, 0.0000) 70 O 3.182846 0.004263 26.632831 ( 0.0000, 0.0000, 0.0000) 71 O 1.996763 1.540919 24.688748 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.306453 6.388541 25.190517 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.305818 2.939778 25.185718 ( 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 04:23:26 -2.02 +inf -531.282016 3 1 iter: 2 04:24:22 -2.67 -2.84 -533.459768 2 1 iter: 3 04:25:17 -3.08 -1.95 -531.273109 3 1 iter: 4 04:26:13 -3.84 -3.08 -531.279341 3 1 iter: 5 04:27:08 -4.14 -3.02 -531.270237 3 1 iter: 6 04:28:03 -4.22 -3.12 -531.261702 3 1 iter: 7 04:28:59 -4.61 -3.27 -531.262129 3 1 iter: 8 04:29:54 -4.80 -3.43 -531.260052 3 1 iter: 9 04:30:50 -4.80 -3.52 -531.259904 2 1 iter: 10 04:31:45 -4.85 -3.24 -531.279032 3 1 iter: 11 04:32:41 -4.80 -3.07 -531.260545 3 1 iter: 12 04:33:36 -5.10 -3.85 -531.260210 3 1 iter: 13 04:34:32 -5.49 -3.76 -531.259960 3 1 iter: 14 04:35:27 -6.05 -3.78 -531.260494 2 1 iter: 15 04:36:23 -6.25 -3.99 -531.260424 2 1 iter: 16 04:37:18 -6.02 -3.99 -531.261658 2 1 iter: 17 04:38:13 -6.64 -4.07 -531.261137 2 1 iter: 18 04:39:09 -6.41 -4.29 -531.261667 2 1 iter: 19 04:40:05 -6.63 -4.13 -531.261309 2 1 iter: 20 04:41:01 -6.99 -4.26 -531.261520 2 1 iter: 21 04:41:56 -7.12 -4.26 -531.260743 2 1 iter: 22 04:42:51 -7.39 -4.40 -531.261208 2 1 iter: 23 04:43:46 -7.09 -4.57 -531.260834 2 1 iter: 24 04:44:42 -7.80 -4.72 -531.260927 2 1 Converged after 24 iterations. Dipole moment: (-64.407888, -49.666721, -0.671865) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.175815 Potential: -588.200921 External: +0.000000 XC: -393.600312 Entropy (-ST): -1.673652 Local: +24.201316 -------------------------- Free energy: -532.097753 Extrapolated: -531.260927 Dipole-layer corrected work functions: 5.685614, 7.723994 eV Fermi level: -6.70480 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79681 0.47670 0 337 -6.71139 0.34430 0 338 -6.68441 0.29946 0 339 -6.63916 0.22770 1 336 -6.79811 0.47846 1 337 -6.72496 0.36681 1 338 -6.69548 0.31781 1 339 -6.67737 0.28789 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00128 0.00126 -0.33243 1 O 0.00608 -0.00068 0.49988 2 O -0.45485 -0.00505 -0.66335 3 O 0.45418 -0.00453 -0.66063 4 O -0.01336 -0.00007 -0.00191 5 O 0.00001 0.01076 0.38855 6 O 0.00409 0.02502 -0.07731 7 O -0.00042 0.03913 -0.06458 8 O -0.01499 -0.00972 -0.03082 9 O -0.00804 -0.00120 -0.09076 10 O -0.01436 -0.01548 0.01545 11 O 0.00174 0.03716 0.00354 12 O -0.00554 0.01477 -0.01839 13 O -0.11091 0.03485 -0.00493 14 O 0.00517 0.00810 -0.32827 15 O -0.00383 0.00979 0.53178 16 O -0.45708 -0.00005 -0.64948 17 O 0.45740 0.00002 -0.64536 18 O -0.02944 -0.01276 0.01307 19 O -0.00861 -0.04660 0.32471 20 O -0.07040 0.00050 -0.02503 21 O 0.06910 0.00069 -0.00021 22 O 0.05241 -0.00707 0.07533 23 O 0.02619 -0.00424 -0.01578 24 O 0.00034 0.00383 -0.03239 25 O -0.03970 0.00312 -0.04198 26 O 0.05847 0.01711 0.04032 27 O -0.04024 0.05078 0.07755 28 O 0.00507 -0.00432 -0.32827 29 O -0.00369 -0.01086 0.53132 30 O -0.45476 0.00526 -0.66319 31 O 0.45421 0.00471 -0.66053 32 O -0.03337 0.01931 0.01072 33 O -0.00634 0.06658 0.32616 34 O 0.00304 -0.02239 -0.07655 35 O 0.00079 -0.03686 -0.06388 36 O 0.04720 -0.02161 0.07796 37 O 0.00469 0.00278 0.00520 38 O -0.01199 0.01259 0.01195 39 O 0.00110 -0.04421 0.00559 40 O 0.05188 -0.01781 0.04642 41 O -0.08954 -0.05856 -0.01468 42 O -0.01498 -0.07266 -0.05495 43 O 0.00045 0.00010 1.47396 44 O -0.00403 -0.00920 1.41089 45 O -0.00359 0.00853 1.41027 46 Ru 0.00327 -0.00014 1.64136 47 Ru 0.00303 0.06924 -2.41607 48 Ru -0.02598 0.00416 0.10074 49 Ru -0.02950 0.08131 -0.37186 50 Ru 0.03540 -0.00686 -0.01527 51 Ru 0.00138 -0.02384 0.01433 52 Ru 0.09086 0.00437 0.03113 53 Ru -0.04361 -0.02698 -0.01738 54 Ru 0.00032 -0.00505 1.62915 55 Ru 0.00498 0.00118 -2.37014 56 Ru 0.02862 -0.12607 0.34230 57 Ru -0.02614 -0.00163 -0.27230 58 Ru -0.01126 -0.01486 -0.03650 59 Ru -0.00274 0.00463 -0.07162 60 Ru 0.12451 -0.00077 -0.03589 61 Ru 0.00033 0.00523 1.62919 62 Ru 0.00243 -0.07004 -2.41584 63 Ru 0.02815 0.12936 0.33968 64 Ru -0.02944 -0.08749 -0.37150 65 Ru -0.00943 0.01636 -0.03360 66 Ru -0.00020 0.03008 0.01432 67 Ru -0.04645 0.02459 -0.02177 68 O 0.01067 -0.03684 -0.04946 69 O 0.01661 0.03925 -0.05365 70 O -0.06852 0.00721 0.02552 71 O -0.02498 0.07617 -0.07005 72 Ti 0.06249 0.18624 0.04001 73 Ti 0.05517 -0.22621 0.05111 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197448 0.001271 20.138172 ( 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 0.036811 0.002196 23.372410 ( 0.0000, 0.0000, 0.0000) 9 O 3.222585 0.002273 22.803007 ( 0.0000, 0.0000, 0.0000) 10 O 1.243391 1.557806 21.420326 ( 0.0000, 0.0000, 0.0000) 11 O 5.153421 1.546745 21.420112 ( 0.0000, 0.0000, 0.0000) 12 O 0.114316 0.001292 25.951733 ( 0.0000, 0.0000, 0.0000) 13 O 4.528790 1.505543 24.788117 ( 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 3.206089 3.107778 20.178251 ( 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 -0.038292 3.142660 23.393274 ( 0.0000, 0.0000, 0.0000) 23 O 3.164878 3.104610 22.588067 ( 0.0000, 0.0000, 0.0000) 24 O 1.231848 4.666004 21.409105 ( 0.0000, 0.0000, 0.0000) 25 O 5.166394 4.666527 21.422841 ( 0.0000, 0.0000, 0.0000) 26 O 0.087028 3.160751 25.748282 ( 0.0000, 0.0000, 0.0000) 27 O 4.148101 4.663788 24.668851 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.206325 6.220678 20.177787 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.037976 6.190227 23.394323 ( 0.0000, 0.0000, 0.0000) 37 O 3.168524 6.226061 22.583835 ( 0.0000, 0.0000, 0.0000) 38 O 1.243590 7.775345 21.420471 ( 0.0000, 0.0000, 0.0000) 39 O 5.153763 7.784647 21.420623 ( 0.0000, 0.0000, 0.0000) 40 O 0.088665 6.167701 25.748710 ( 0.0000, 0.0000, 0.0000) 41 O 4.528122 7.823485 24.789429 ( 0.0000, 0.0000, 0.0000) 42 O 1.991152 7.789189 24.692537 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002184 0.002620 21.404975 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200463 1.515701 21.473288 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.232897 0.001219 24.947121 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071044 1.476414 24.722356 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003378 3.108624 21.428157 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198566 4.664560 21.446620 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.288056 4.664803 24.711146 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003570 6.223084 21.428494 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201048 7.814864 21.472746 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.070892 7.852699 24.722132 ( 0.0000, 0.0000, 0.0000) 68 O 3.144035 6.296797 26.810662 ( 0.0000, 0.0000, 0.0000) 69 O 3.135795 3.031523 26.804637 ( 0.0000, 0.0000, 0.0000) 70 O 3.183771 0.003853 26.632957 ( 0.0000, 0.0000, 0.0000) 71 O 1.990781 1.539047 24.691098 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.305113 6.391913 25.186271 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.304822 2.936602 25.180867 ( 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 04:46:48 -2.42 +inf -531.370345 3 1 iter: 2 04:47:43 -2.46 -2.63 -540.318746 3 1 iter: 3 04:48:39 -2.73 -1.60 -531.285825 3 1 iter: 4 04:49:34 -3.45 -2.87 -531.267327 3 1 iter: 5 04:50:30 -3.95 -3.39 -531.267062 3 1 iter: 6 04:51:25 -4.50 -3.37 -531.264102 3 1 iter: 7 04:52:21 -4.83 -3.43 -531.263014 1 1 iter: 8 04:53:16 -4.78 -3.42 -531.275776 3 1 iter: 9 04:54:11 -5.31 -3.20 -531.266347 2 1 iter: 10 04:55:07 -5.33 -3.63 -531.267551 2 1 iter: 11 04:56:03 -5.39 -3.55 -531.266598 2 1 iter: 12 04:56:58 -5.53 -3.75 -531.263997 3 1 iter: 13 04:57:53 -5.93 -3.94 -531.265158 3 1 iter: 14 04:58:49 -6.45 -4.17 -531.265954 2 1 iter: 15 04:59:44 -6.51 -3.88 -531.264909 2 1 iter: 16 05:00:40 -6.64 -4.38 -531.264967 2 1 iter: 17 05:01:35 -6.97 -4.40 -531.264844 2 1 iter: 18 05:02:31 -6.64 -4.56 -531.264364 2 1 iter: 19 05:03:27 -6.96 -4.29 -531.265004 2 1 iter: 20 05:04:22 -7.05 -4.55 -531.264700 2 1 iter: 21 05:05:17 -7.22 -4.65 -531.264476 2 1 iter: 22 05:06:13 -7.52 -4.38 -531.264750 2 1 Converged after 22 iterations. Dipole moment: (-65.143919, -49.571019, -0.672853) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.160188 Potential: -588.186489 External: +0.000000 XC: -393.588648 Entropy (-ST): -1.674788 Local: +24.187594 -------------------------- Free energy: -532.102144 Extrapolated: -531.264750 Dipole-layer corrected work functions: 5.685669, 7.727047 eV Fermi level: -6.70636 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79856 0.47696 0 337 -6.71316 0.34467 0 338 -6.68674 0.30074 0 339 -6.64048 0.22734 1 336 -6.79932 0.47800 1 337 -6.72673 0.36716 1 338 -6.69781 0.31909 1 339 -6.67961 0.28902 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00146 0.00114 -0.33219 1 O 0.00597 -0.00065 0.50012 2 O -0.45432 -0.00487 -0.66347 3 O 0.45362 -0.00430 -0.66083 4 O -0.01277 0.00022 0.00008 5 O 0.00236 0.00983 0.39690 6 O 0.00418 0.02541 -0.07831 7 O 0.00002 0.03872 -0.06476 8 O 0.01507 -0.00388 -0.01974 9 O 0.03382 -0.00052 0.00455 10 O -0.00696 -0.00813 0.00634 11 O 0.00109 0.00732 -0.00747 12 O -0.03204 0.00589 0.02471 13 O -0.04179 -0.01491 0.03827 14 O 0.00521 0.00933 -0.32834 15 O -0.00321 0.01046 0.52913 16 O -0.45669 0.00002 -0.64972 17 O 0.45702 0.00009 -0.64557 18 O -0.02007 -0.00709 0.00553 19 O -0.00927 -0.04842 0.33420 20 O -0.07084 0.00065 -0.02439 21 O 0.06973 0.00077 -0.00094 22 O 0.02239 -0.00463 0.00809 23 O 0.00733 -0.00247 -0.01441 24 O -0.00151 0.00326 -0.01188 25 O -0.02712 0.00357 -0.03595 26 O 0.03399 0.00587 0.01481 27 O -0.01458 0.01991 0.04676 28 O 0.00516 -0.00574 -0.32840 29 O -0.00299 -0.01132 0.52879 30 O -0.45425 0.00499 -0.66330 31 O 0.45364 0.00438 -0.66069 32 O -0.02256 0.01154 0.00331 33 O -0.00732 0.06771 0.33588 34 O 0.00329 -0.02301 -0.07783 35 O 0.00097 -0.03656 -0.06434 36 O 0.01233 0.01379 0.00744 37 O -0.00407 0.00324 -0.00575 38 O -0.00439 0.01051 0.00472 39 O 0.00192 -0.01420 -0.00503 40 O 0.02992 -0.00598 0.01765 41 O -0.03361 -0.00040 0.02570 42 O -0.00367 -0.03361 -0.03637 43 O 0.00061 -0.00011 1.47317 44 O -0.00385 -0.00805 1.40992 45 O -0.00349 0.00758 1.40926 46 Ru 0.00336 -0.00026 1.64024 47 Ru 0.00287 0.06920 -2.41550 48 Ru -0.02542 0.00345 0.10204 49 Ru -0.03081 0.08155 -0.36803 50 Ru 0.01802 -0.00321 -0.01106 51 Ru -0.00137 -0.01553 0.00882 52 Ru 0.03170 0.00006 0.01329 53 Ru -0.01781 -0.00602 -0.01376 54 Ru 0.00033 -0.00433 1.62874 55 Ru 0.00465 0.00121 -2.37037 56 Ru 0.02611 -0.12744 0.33771 57 Ru -0.02510 -0.00157 -0.26646 58 Ru -0.01238 -0.00578 -0.02010 59 Ru -0.01348 0.00327 -0.03484 60 Ru 0.06066 -0.00043 -0.01804 61 Ru 0.00034 0.00465 1.62876 62 Ru 0.00239 -0.07011 -2.41555 63 Ru 0.02516 0.13098 0.33557 64 Ru -0.03062 -0.08721 -0.36771 65 Ru -0.01072 0.00690 -0.01843 66 Ru -0.00220 0.01950 0.00904 67 Ru -0.01756 0.00466 -0.01571 68 O 0.01032 -0.01964 -0.00438 69 O 0.00300 0.00056 -0.00895 70 O -0.04665 0.00570 0.01989 71 O -0.00489 0.04003 -0.05375 72 Ti 0.02981 0.08814 0.01447 73 Ti 0.02630 -0.10870 0.02210 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197223 0.001265 20.138469 ( 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 0.034698 0.002077 23.372138 ( 0.0000, 0.0000, 0.0000) 9 O 3.221873 0.002207 22.802340 ( 0.0000, 0.0000, 0.0000) 10 O 1.243401 1.557168 21.420588 ( 0.0000, 0.0000, 0.0000) 11 O 5.153670 1.547399 21.420130 ( 0.0000, 0.0000, 0.0000) 12 O 0.107732 0.001384 25.953472 ( 0.0000, 0.0000, 0.0000) 13 O 4.525675 1.503994 24.786357 ( 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 3.205405 3.107463 20.178115 ( 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 -0.033888 3.143146 23.394266 ( 0.0000, 0.0000, 0.0000) 23 O 3.165646 3.104969 22.587466 ( 0.0000, 0.0000, 0.0000) 24 O 1.232252 4.666012 21.408703 ( 0.0000, 0.0000, 0.0000) 25 O 5.166371 4.666555 21.422126 ( 0.0000, 0.0000, 0.0000) 26 O 0.088916 3.160121 25.749930 ( 0.0000, 0.0000, 0.0000) 27 O 4.151599 4.664190 24.672603 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205559 6.221125 20.177629 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.033629 6.189905 23.395313 ( 0.0000, 0.0000, 0.0000) 37 O 3.168845 6.225672 22.583537 ( 0.0000, 0.0000, 0.0000) 38 O 1.243657 7.775827 21.420712 ( 0.0000, 0.0000, 0.0000) 39 O 5.154012 7.783734 21.420678 ( 0.0000, 0.0000, 0.0000) 40 O 0.090418 6.168373 25.750415 ( 0.0000, 0.0000, 0.0000) 41 O 4.525167 7.824608 24.787460 ( 0.0000, 0.0000, 0.0000) 42 O 1.988989 7.789578 24.692535 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002216 0.002504 21.405000 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200642 1.515490 21.473225 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.230913 0.001238 24.947427 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.068885 1.475762 24.722785 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003862 3.108653 21.428294 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198380 4.664626 21.445528 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.284380 4.664790 24.712807 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004096 6.222977 21.428659 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201190 7.815051 21.472740 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.068718 7.853293 24.722552 ( 0.0000, 0.0000, 0.0000) 68 O 3.144846 6.296360 26.809299 ( 0.0000, 0.0000, 0.0000) 69 O 3.136855 3.032112 26.802899 ( 0.0000, 0.0000, 0.0000) 70 O 3.183381 0.003840 26.633240 ( 0.0000, 0.0000, 0.0000) 71 O 1.988671 1.538852 24.690727 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.304611 6.393560 25.185022 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.304373 2.934901 25.179394 ( 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 05:08:18 -3.25 +inf -531.330777 3 1 iter: 2 05:09:14 -2.79 -2.75 -536.534101 3 1 iter: 3 05:10:09 -3.02 -1.70 -531.275610 3 1 iter: 4 05:11:05 -3.75 -3.06 -531.267527 3 1 iter: 5 05:12:00 -4.26 -3.64 -531.267590 3 1 iter: 6 05:12:56 -4.82 -3.76 -531.265656 3 1 iter: 7 05:13:51 -5.25 -3.87 -531.264801 2 1 iter: 8 05:14:47 -5.38 -3.80 -531.266758 2 1 iter: 9 05:15:42 -5.87 -3.87 -531.266127 2 1 iter: 10 05:16:38 -5.93 -4.08 -531.266230 2 1 iter: 11 05:17:35 -6.20 -4.05 -531.266175 2 1 iter: 12 05:18:30 -6.39 -4.09 -531.266021 2 1 iter: 13 05:19:26 -6.37 -4.26 -531.264456 2 1 iter: 14 05:20:21 -6.55 -3.86 -531.265711 2 1 iter: 15 05:21:16 -7.11 -4.49 -531.265645 2 1 iter: 16 05:22:12 -7.51 -4.65 -531.265525 2 1 Converged after 16 iterations. Dipole moment: (-65.523250, -49.556206, -0.673304) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.102105 Potential: -588.130523 External: +0.000000 XC: -393.582846 Entropy (-ST): -1.674767 Local: +24.183123 -------------------------- Free energy: -532.102908 Extrapolated: -531.265525 Dipole-layer corrected work functions: 5.685197, 7.727945 eV Fermi level: -6.70657 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79902 0.47730 0 337 -6.71354 0.34494 0 338 -6.68717 0.30110 0 339 -6.64077 0.22746 1 336 -6.79958 0.47807 1 337 -6.72702 0.36729 1 338 -6.69837 0.31968 1 339 -6.68008 0.28944 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00127 0.00108 -0.33178 1 O 0.00613 -0.00062 0.50043 2 O -0.45512 -0.00484 -0.66312 3 O 0.45447 -0.00424 -0.66042 4 O -0.00721 0.00035 -0.00950 5 O 0.00115 0.00926 0.39882 6 O 0.00402 0.02541 -0.07680 7 O -0.00012 0.03825 -0.06490 8 O 0.01963 -0.00179 -0.01595 9 O 0.03449 0.00040 0.01703 10 O -0.00582 -0.00081 0.00325 11 O -0.00015 0.00132 -0.00701 12 O 0.00897 0.00021 -0.00723 13 O 0.00946 0.00123 0.04127 14 O 0.00532 0.00962 -0.32820 15 O -0.00278 0.01064 0.52839 16 O -0.45754 0.00002 -0.64936 17 O 0.45793 0.00008 -0.64511 18 O -0.01340 -0.00631 0.00482 19 O -0.00918 -0.04941 0.33521 20 O -0.07173 0.00077 -0.02252 21 O 0.07003 0.00077 -0.00121 22 O -0.00555 -0.00016 0.00286 23 O 0.00621 0.00055 -0.01117 24 O -0.00716 0.00228 -0.01152 25 O -0.02142 0.00344 -0.02919 26 O 0.01742 0.00516 0.00165 27 O -0.01322 0.01148 0.01332 28 O 0.00525 -0.00616 -0.32828 29 O -0.00257 -0.01150 0.52801 30 O -0.45507 0.00497 -0.66297 31 O 0.45452 0.00432 -0.66030 32 O -0.01519 0.01036 0.00345 33 O -0.00726 0.06827 0.33687 34 O 0.00326 -0.02300 -0.07639 35 O 0.00067 -0.03596 -0.06475 36 O -0.01560 0.00952 0.00628 37 O -0.00066 0.00150 -0.00551 38 O -0.00386 0.00433 0.00246 39 O 0.00040 -0.00429 -0.00614 40 O 0.01734 -0.00465 0.00393 41 O 0.01193 -0.00769 0.03048 42 O -0.00234 -0.01382 -0.02722 43 O 0.00063 -0.00013 1.47600 44 O -0.00372 -0.00794 1.41253 45 O -0.00343 0.00748 1.41192 46 Ru 0.00337 -0.00026 1.64158 47 Ru 0.00262 0.06944 -2.41318 48 Ru -0.02506 0.00338 0.10510 49 Ru -0.03095 0.08206 -0.36611 50 Ru 0.00836 -0.00189 -0.01282 51 Ru -0.00081 -0.00627 0.00661 52 Ru -0.01008 -0.00335 0.01707 53 Ru -0.00914 -0.00435 0.00040 54 Ru 0.00034 -0.00412 1.63041 55 Ru 0.00421 0.00117 -2.36821 56 Ru 0.02476 -0.12875 0.33622 57 Ru -0.02411 -0.00149 -0.26511 58 Ru -0.01455 -0.00428 -0.01393 59 Ru -0.00258 0.00327 -0.01700 60 Ru 0.03210 0.00040 -0.02584 61 Ru 0.00035 0.00444 1.63045 62 Ru 0.00219 -0.07032 -2.41328 63 Ru 0.02399 0.13241 0.33377 64 Ru -0.03078 -0.08753 -0.36582 65 Ru -0.01376 0.00546 -0.01285 66 Ru -0.00067 0.00902 0.00747 67 Ru -0.00690 0.00415 0.00085 68 O 0.00435 -0.00680 0.01091 69 O -0.00593 -0.01263 0.01267 70 O -0.05679 0.00565 0.01935 71 O -0.00382 0.01872 -0.04550 72 Ti 0.02351 0.04568 0.00372 73 Ti 0.02490 -0.05933 0.00512 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196794 0.001310 20.138485 ( 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 0.036008 0.002081 23.371823 ( 0.0000, 0.0000, 0.0000) 9 O 3.223714 0.002311 22.803512 ( 0.0000, 0.0000, 0.0000) 10 O 1.243235 1.557316 21.420527 ( 0.0000, 0.0000, 0.0000) 11 O 5.153630 1.546853 21.419527 ( 0.0000, 0.0000, 0.0000) 12 O 0.110898 0.001432 25.953077 ( 0.0000, 0.0000, 0.0000) 13 O 4.526182 1.502649 24.788693 ( 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 3.204734 3.107302 20.178265 ( 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 -0.034208 3.142899 23.393647 ( 0.0000, 0.0000, 0.0000) 23 O 3.165275 3.104823 22.586858 ( 0.0000, 0.0000, 0.0000) 24 O 1.231550 4.666130 21.408993 ( 0.0000, 0.0000, 0.0000) 25 O 5.165143 4.666703 21.420893 ( 0.0000, 0.0000, 0.0000) 26 O 0.089665 3.160124 25.749177 ( 0.0000, 0.0000, 0.0000) 27 O 4.150064 4.664168 24.672842 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204901 6.221379 20.177707 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.034249 6.190598 23.394787 ( 0.0000, 0.0000, 0.0000) 37 O 3.168307 6.225966 22.583025 ( 0.0000, 0.0000, 0.0000) 38 O 1.243559 7.775896 21.420591 ( 0.0000, 0.0000, 0.0000) 39 O 5.153986 7.784037 21.420114 ( 0.0000, 0.0000, 0.0000) 40 O 0.091101 6.168323 25.749648 ( 0.0000, 0.0000, 0.0000) 41 O 4.525742 7.825588 24.789589 ( 0.0000, 0.0000, 0.0000) 42 O 1.989495 7.788628 24.691167 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002463 0.002491 21.404586 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200582 1.515129 21.473597 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231028 0.001181 24.947914 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.069417 1.475728 24.722275 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003164 3.108650 21.427703 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197272 4.664712 21.445245 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.285247 4.664782 24.712098 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003427 6.223110 21.428106 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201168 7.815558 21.473064 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.069269 7.853353 24.722003 ( 0.0000, 0.0000, 0.0000) 68 O 3.144937 6.296011 26.810103 ( 0.0000, 0.0000, 0.0000) 69 O 3.136481 3.031512 26.803846 ( 0.0000, 0.0000, 0.0000) 70 O 3.181883 0.004070 26.633592 ( 0.0000, 0.0000, 0.0000) 71 O 1.989169 1.539874 24.688875 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.305614 6.394795 25.185983 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.305285 2.933283 25.180446 ( 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 05:24:18 -3.77 +inf -531.265970 3 1 iter: 2 05:25:13 -3.79 -3.32 -531.678586 3 1 iter: 3 05:26:09 -3.98 -2.32 -531.266410 3 1 iter: 4 05:27:04 -4.85 -3.79 -531.267126 2 1 iter: 5 05:28:00 -5.43 -4.03 -531.267249 2 1 iter: 6 05:28:55 -5.70 -4.07 -531.266450 2 1 iter: 7 05:29:51 -6.04 -4.25 -531.266543 2 1 iter: 8 05:30:46 -6.39 -4.32 -531.266767 2 1 iter: 9 05:31:42 -6.51 -4.32 -531.266223 2 1 iter: 10 05:32:38 -6.90 -4.25 -531.266610 2 1 iter: 11 05:33:33 -6.99 -4.44 -531.266794 2 1 iter: 12 05:34:29 -7.05 -4.47 -531.266275 2 1 iter: 13 05:35:24 -7.16 -4.47 -531.266526 2 1 iter: 14 05:36:20 -7.44 -4.88 -531.266550 2 1 Converged after 14 iterations. Dipole moment: (-65.603985, -49.585817, -0.673783) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.222122 Potential: -588.239554 External: +0.000000 XC: -393.600250 Entropy (-ST): -1.674426 Local: +24.188344 -------------------------- Free energy: -532.103763 Extrapolated: -531.266550 Dipole-layer corrected work functions: 5.685233, 7.729433 eV Fermi level: -6.70733 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.79985 0.47739 0 337 -6.71425 0.34486 0 338 -6.68773 0.30076 0 339 -6.64175 0.22778 1 336 -6.80043 0.47818 1 337 -6.72767 0.36711 1 338 -6.69898 0.31942 1 339 -6.68088 0.28950 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00100 0.00110 -0.33210 1 O 0.00637 -0.00063 0.50030 2 O -0.45455 -0.00492 -0.66317 3 O 0.45399 -0.00427 -0.66038 4 O -0.00574 0.00053 -0.00998 5 O 0.00226 0.00919 0.39138 6 O 0.00398 0.02587 -0.07647 7 O -0.00032 0.03837 -0.06604 8 O 0.00805 -0.00227 -0.01803 9 O 0.02280 -0.00133 -0.00204 10 O -0.00475 -0.00398 0.00383 11 O -0.00189 0.00812 -0.00135 12 O -0.00940 0.00165 0.00045 13 O 0.02235 0.00894 0.01807 14 O 0.00522 0.00949 -0.32845 15 O -0.00252 0.01056 0.52818 16 O -0.45697 -0.00001 -0.64928 17 O 0.45741 0.00005 -0.64502 18 O -0.01120 -0.00641 0.00104 19 O -0.01081 -0.04938 0.32798 20 O -0.07205 0.00070 -0.02199 21 O 0.07010 0.00074 -0.00152 22 O -0.01312 0.00349 0.00297 23 O 0.01365 0.00056 -0.00832 24 O -0.00870 0.00200 -0.01625 25 O -0.01532 0.00185 -0.02978 26 O 0.00686 0.01266 0.00642 27 O 0.00259 0.00775 0.01636 28 O 0.00512 -0.00602 -0.32854 29 O -0.00233 -0.01148 0.52784 30 O -0.45448 0.00507 -0.66302 31 O 0.45401 0.00438 -0.66025 32 O -0.01373 0.01143 0.00027 33 O -0.00825 0.06853 0.32965 34 O 0.00325 -0.02327 -0.07614 35 O 0.00042 -0.03600 -0.06595 36 O -0.02092 0.00260 0.00595 37 O 0.00505 0.00148 -0.00130 38 O -0.00277 0.00561 0.00376 39 O -0.00180 -0.00694 -0.00152 40 O 0.00836 -0.01111 0.00931 41 O 0.02085 -0.01088 0.01043 42 O 0.00331 -0.01144 -0.02925 43 O 0.00061 -0.00007 1.47502 44 O -0.00370 -0.00821 1.41136 45 O -0.00343 0.00766 1.41077 46 Ru 0.00331 -0.00024 1.64077 47 Ru 0.00245 0.06978 -2.41400 48 Ru -0.02601 0.00363 0.10263 49 Ru -0.03052 0.08242 -0.37007 50 Ru 0.00974 -0.00113 -0.00776 51 Ru -0.00170 -0.00935 0.00398 52 Ru -0.00616 -0.00492 0.00760 53 Ru -0.00638 -0.00212 -0.00263 54 Ru 0.00035 -0.00421 1.62961 55 Ru 0.00396 0.00113 -2.36874 56 Ru 0.02437 -0.12982 0.33673 57 Ru -0.02370 -0.00150 -0.26874 58 Ru -0.01324 -0.00102 -0.01229 59 Ru 0.00018 0.00314 -0.01644 60 Ru 0.02946 0.00100 -0.02029 61 Ru 0.00036 0.00450 1.62968 62 Ru 0.00204 -0.07056 -2.41399 63 Ru 0.02358 0.13369 0.33365 64 Ru -0.03029 -0.08791 -0.36972 65 Ru -0.01087 0.00219 -0.01076 66 Ru -0.00249 0.01181 0.00624 67 Ru -0.00399 0.00164 -0.00109 68 O 0.00538 -0.00405 0.00593 69 O -0.00226 -0.00990 0.00419 70 O -0.06545 0.00609 0.02377 71 O 0.00259 0.01690 -0.05039 72 Ti 0.01714 0.01833 0.00578 73 Ti 0.02108 -0.02848 0.01107 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti Ou O O O O Ti Ru O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195807 0.001418 20.138224 ( 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 0.038642 0.002018 23.370689 ( 0.0000, 0.0000, 0.0000) 9 O 3.227802 0.002454 22.805323 ( 0.0000, 0.0000, 0.0000) 10 O 1.242780 1.557439 21.420501 ( 0.0000, 0.0000, 0.0000) 11 O 5.153473 1.546066 21.418338 ( 0.0000, 0.0000, 0.0000) 12 O 0.116476 0.001624 25.952628 ( 0.0000, 0.0000, 0.0000) 13 O 4.527257 1.500601 24.793259 ( 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 3.203113 3.106849 20.178491 ( 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 -0.035192 3.142420 23.392581 ( 0.0000, 0.0000, 0.0000) 23 O 3.165107 3.104531 22.585364 ( 0.0000, 0.0000, 0.0000) 24 O 1.229892 4.666408 21.409164 ( 0.0000, 0.0000, 0.0000) 25 O 5.162375 4.667013 21.417628 ( 0.0000, 0.0000, 0.0000) 26 O 0.090759 3.160159 25.748040 ( 0.0000, 0.0000, 0.0000) 27 O 4.148315 4.664296 24.674277 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203238 6.222156 20.177769 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.035987 6.192057 23.393949 ( 0.0000, 0.0000, 0.0000) 37 O 3.167556 6.226620 22.581908 ( 0.0000, 0.0000, 0.0000) 38 O 1.243290 7.776209 21.420442 ( 0.0000, 0.0000, 0.0000) 39 O 5.153863 7.784407 21.418976 ( 0.0000, 0.0000, 0.0000) 40 O 0.092109 6.168263 25.748564 ( 0.0000, 0.0000, 0.0000) 41 O 4.526875 7.826861 24.793570 ( 0.0000, 0.0000, 0.0000) 42 O 1.990636 7.786424 24.687616 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003274 0.002446 21.403632 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200398 1.514053 21.474368 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231307 0.000940 24.949206 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.070078 1.475608 24.721189 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001387 3.108627 21.426279 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195072 4.664963 21.444163 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.284753 4.664797 24.710271 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001791 6.223414 21.426801 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201029 7.817002 21.473799 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.070027 7.853513 24.720883 ( 0.0000, 0.0000, 0.0000) 68 O 3.145450 6.295362 26.811706 ( 0.0000, 0.0000, 0.0000) 69 O 3.135994 3.030038 26.805643 ( 0.0000, 0.0000, 0.0000) 70 O 3.177142 0.004685 26.635100 ( 0.0000, 0.0000, 0.0000) 71 O 1.990276 1.542374 24.683798 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.307673 6.396805 25.187957 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.307283 2.930280 25.182786 ( 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 05:38:26 -3.13 +inf -531.274932 3 1 iter: 2 05:39:22 -3.13 -2.99 -532.939644 3 1 iter: 3 05:40:17 -3.33 -2.01 -531.270933 3 1 iter: 4 05:41:13 -4.08 -3.34 -531.271167 3 1 iter: 5 05:42:09 -4.85 -3.48 -531.270546 3 1 iter: 6 05:43:04 -5.15 -3.66 -531.268788 2 1 iter: 7 05:44:00 -5.44 -3.90 -531.268662 2 1 iter: 8 05:44:56 -5.61 -3.97 -531.268213 2 1 iter: 9 05:45:51 -5.86 -4.09 -531.267660 2 1 iter: 10 05:46:47 -6.24 -3.99 -531.268397 2 1 iter: 11 05:47:43 -6.24 -4.07 -531.270291 3 1 iter: 12 05:48:39 -6.13 -3.75 -531.267537 2 1 iter: 13 05:49:34 -6.44 -4.06 -531.268024 2 1 iter: 14 05:50:30 -6.87 -4.54 -531.268020 2 1 iter: 15 05:51:25 -7.25 -4.54 -531.268061 2 1 iter: 16 05:52:21 -7.38 -4.61 -531.268141 2 1 iter: 17 05:53:17 -7.48 -4.74 -531.268511 2 1 Converged after 17 iterations. Dipole moment: (-65.671686, -49.646041, -0.675527) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.227632 Potential: -588.249060 External: +0.000000 XC: -393.605463 Entropy (-ST): -1.673155 Local: +24.194958 -------------------------- Free energy: -532.105089 Extrapolated: -531.268511 Dipole-layer corrected work functions: 5.684823, 7.734314 eV Fermi level: -6.70957 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.80242 0.47785 0 337 -6.71642 0.34475 0 338 -6.68965 0.30024 0 339 -6.64420 0.22810 1 336 -6.80288 0.47847 1 337 -6.72996 0.36721 1 338 -6.70111 0.31925 1 339 -6.68284 0.28905 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00046 0.00104 -0.33138 1 O 0.00689 -0.00064 0.50140 2 O -0.45407 -0.00503 -0.66310 3 O 0.45367 -0.00431 -0.66010 4 O -0.00100 0.00072 -0.00963 5 O 0.00401 0.00901 0.38197 6 O 0.00421 0.02706 -0.07442 7 O -0.00158 0.03849 -0.06692 8 O -0.01290 -0.00225 -0.01038 9 O -0.01039 -0.00017 -0.02609 10 O -0.00112 -0.00001 0.00474 11 O -0.00001 0.01034 0.00581 12 O -0.02778 0.00451 -0.00092 13 O 0.04233 0.00913 -0.01675 14 O 0.00520 0.00933 -0.32774 15 O -0.00184 0.01040 0.52902 16 O -0.45649 -0.00006 -0.64910 17 O 0.45703 -0.00002 -0.64469 18 O -0.00841 -0.00772 -0.00168 19 O -0.01364 -0.04958 0.31691 20 O -0.07351 0.00074 -0.01860 21 O 0.07025 0.00076 -0.00076 22 O -0.01794 0.00752 -0.00043 23 O 0.01811 0.00381 -0.01121 24 O -0.00745 -0.00053 -0.01732 25 O 0.00296 -0.00170 -0.02778 26 O 0.00480 0.01704 0.00235 27 O 0.03680 -0.00285 0.01283 28 O 0.00503 -0.00585 -0.32779 29 O -0.00172 -0.01149 0.52847 30 O -0.45401 0.00523 -0.66299 31 O 0.45372 0.00449 -0.65999 32 O -0.01131 0.01445 -0.00142 33 O -0.00990 0.06918 0.31900 34 O 0.00363 -0.02410 -0.07419 35 O -0.00107 -0.03585 -0.06703 36 O -0.02022 -0.00775 0.00331 37 O 0.01096 -0.00031 -0.00127 38 O -0.00032 -0.00050 0.00634 39 O -0.00221 -0.00387 0.00376 40 O 0.00813 -0.01550 0.00423 41 O 0.03494 -0.00030 -0.01318 42 O 0.00291 -0.01236 -0.03740 43 O 0.00060 0.00004 1.47680 44 O -0.00357 -0.00864 1.41257 45 O -0.00340 0.00786 1.41212 46 Ru 0.00318 -0.00009 1.63966 47 Ru 0.00206 0.07031 -2.41228 48 Ru -0.02807 0.00402 0.09843 49 Ru -0.02902 0.08248 -0.37268 50 Ru -0.00792 0.00122 -0.00241 51 Ru -0.00361 0.00379 -0.00164 52 Ru -0.00881 -0.00275 0.01645 53 Ru 0.01962 -0.00200 0.01008 54 Ru 0.00032 -0.00454 1.62839 55 Ru 0.00328 0.00093 -2.36660 56 Ru 0.02262 -0.13257 0.33800 57 Ru -0.02156 -0.00149 -0.27195 58 Ru 0.00150 0.00160 -0.00120 59 Ru -0.00039 0.00269 0.00238 60 Ru -0.00212 0.00288 -0.00198 61 Ru 0.00033 0.00469 1.62848 62 Ru 0.00171 -0.07086 -2.41206 63 Ru 0.02207 0.13691 0.33405 64 Ru -0.02883 -0.08802 -0.37236 65 Ru 0.00059 0.00038 0.00018 66 Ru -0.00345 -0.00313 0.00186 67 Ru 0.01856 0.00143 0.01373 68 O 0.00039 0.00578 0.00576 69 O -0.00182 -0.00787 0.01027 70 O -0.07931 0.00933 -0.00320 71 O -0.00319 0.00482 -0.04270 72 Ti -0.00268 -0.03309 -0.00350 73 Ti 0.00360 0.03218 -0.00902 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti Ou O O O O Ti Ru OO OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195335 0.001475 20.137943 ( 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 0.039578 0.001939 23.369970 ( 0.0000, 0.0000, 0.0000) 9 O 3.229451 0.002521 22.805674 ( 0.0000, 0.0000, 0.0000) 10 O 1.242541 1.557480 21.420598 ( 0.0000, 0.0000, 0.0000) 11 O 5.153427 1.545918 21.417890 ( 0.0000, 0.0000, 0.0000) 12 O 0.118199 0.001794 25.952451 ( 0.0000, 0.0000, 0.0000) 13 O 4.528096 1.499860 24.795010 ( 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 3.202197 3.106508 20.178581 ( 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 -0.035828 3.142313 23.392161 ( 0.0000, 0.0000, 0.0000) 23 O 3.165413 3.104462 22.584434 ( 0.0000, 0.0000, 0.0000) 24 O 1.229062 4.666521 21.408918 ( 0.0000, 0.0000, 0.0000) 25 O 5.161173 4.667128 21.415651 ( 0.0000, 0.0000, 0.0000) 26 O 0.091290 3.160351 25.747693 ( 0.0000, 0.0000, 0.0000) 27 O 4.148602 4.664371 24.675392 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202248 6.222766 20.177783 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.037019 6.192615 23.393698 ( 0.0000, 0.0000, 0.0000) 37 O 3.167459 6.226916 22.581332 ( 0.0000, 0.0000, 0.0000) 38 O 1.243149 7.776355 21.420504 ( 0.0000, 0.0000, 0.0000) 39 O 5.153798 7.784453 21.418519 ( 0.0000, 0.0000, 0.0000) 40 O 0.092643 6.168084 25.748279 ( 0.0000, 0.0000, 0.0000) 41 O 4.527651 7.827387 24.795097 ( 0.0000, 0.0000, 0.0000) 42 O 1.991145 7.785190 24.685361 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003500 0.002434 21.403137 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200262 1.513617 21.474676 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231401 0.000799 24.950198 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.070533 1.475452 24.720939 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000624 3.108604 21.425610 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194105 4.665128 21.443610 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.283814 4.664853 24.709437 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001066 6.223588 21.426207 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200918 7.817618 21.474149 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.070503 7.853674 24.720676 ( 0.0000, 0.0000, 0.0000) 68 O 3.145763 6.295188 26.812419 ( 0.0000, 0.0000, 0.0000) 69 O 3.135842 3.029222 26.806523 ( 0.0000, 0.0000, 0.0000) 70 O 3.173582 0.005130 26.635747 ( 0.0000, 0.0000, 0.0000) 71 O 1.990650 1.543607 24.680771 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.308379 6.397202 25.188731 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.308062 2.929384 25.183592 ( 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 05:55:22 -3.40 +inf -531.871658 3 1 iter: 2 05:56:18 -1.62 -2.16 -594.016295 31 1 iter: 3 05:57:14 -2.23 -1.24 -541.061864 37 1 iter: 4 05:58:09 -2.07 -1.63 -531.341113 4 1 iter: 5 05:59:05 -2.91 -2.76 -531.319870 3 1 iter: 6 06:00:00 -3.34 -2.83 -531.281923 2 1 iter: 7 06:00:56 -3.62 -3.31 -531.270976 3 1 iter: 8 06:01:51 -4.26 -3.32 -531.272082 3 1 iter: 9 06:02:47 -4.67 -3.72 -531.273373 2 1 iter: 10 06:03:43 -4.82 -3.56 -531.269561 3 1 iter: 11 06:04:38 -5.14 -3.99 -531.271002 2 1 iter: 12 06:05:33 -5.41 -3.83 -531.270342 1 1 iter: 13 06:06:29 -5.65 -3.95 -531.269748 2 1 iter: 14 06:07:24 -5.87 -4.11 -531.269469 2 1 iter: 15 06:08:20 -6.05 -4.30 -531.268897 2 1 iter: 16 06:09:16 -6.43 -4.51 -531.269500 2 1 iter: 17 06:10:11 -6.47 -4.24 -531.268502 2 1 iter: 18 06:11:07 -6.82 -4.26 -531.268712 2 1 iter: 19 06:12:02 -7.02 -4.52 -531.268751 2 1 iter: 20 06:12:58 -7.12 -4.62 -531.268886 2 1 iter: 21 06:13:53 -7.46 -4.94 -531.268931 2 1 Converged after 21 iterations. Dipole moment: (-65.670860, -49.688688, -0.674930) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.186480 Potential: -588.215481 External: +0.000000 XC: -393.598779 Entropy (-ST): -1.673464 Local: +24.195581 -------------------------- Free energy: -532.105663 Extrapolated: -531.268931 Dipole-layer corrected work functions: 5.685318, 7.732996 eV Fermi level: -6.70916 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.80188 0.47767 0 337 -6.71621 0.34508 0 338 -6.68896 0.29979 0 339 -6.64404 0.22848 1 336 -6.80230 0.47825 1 337 -6.72915 0.36654 1 338 -6.70033 0.31864 1 339 -6.68304 0.29005 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00026 0.00102 -0.33044 1 O 0.00709 -0.00067 0.50238 2 O -0.45426 -0.00489 -0.66333 3 O 0.45393 -0.00415 -0.66025 4 O 0.00032 0.00054 -0.00595 5 O 0.00469 0.00902 0.38038 6 O 0.00392 0.02772 -0.07363 7 O -0.00181 0.03881 -0.06752 8 O -0.01503 -0.00223 -0.00242 9 O -0.01907 0.00090 -0.02576 10 O -0.00058 0.00079 0.00343 11 O -0.00002 0.01040 0.00374 12 O -0.01828 0.00525 0.00239 13 O 0.02998 0.00677 -0.01689 14 O 0.00508 0.00956 -0.32704 15 O -0.00155 0.01059 0.52982 16 O -0.45671 -0.00006 -0.64927 17 O 0.45733 -0.00002 -0.64478 18 O -0.00876 -0.00502 -0.00320 19 O -0.01433 -0.05009 0.31442 20 O -0.07498 0.00085 -0.01629 21 O 0.07076 0.00084 0.00011 22 O -0.01881 0.00687 -0.00111 23 O 0.01669 0.00519 -0.01341 24 O -0.00303 -0.00120 -0.01366 25 O 0.01298 -0.00345 -0.02487 26 O 0.00712 0.01146 -0.00153 27 O 0.03239 -0.00552 0.00584 28 O 0.00487 -0.00606 -0.32706 29 O -0.00145 -0.01176 0.52913 30 O -0.45419 0.00509 -0.66325 31 O 0.45397 0.00434 -0.66015 32 O -0.01183 0.01198 -0.00269 33 O -0.01022 0.06989 0.31697 34 O 0.00342 -0.02462 -0.07349 35 O -0.00142 -0.03600 -0.06778 36 O -0.01918 -0.00826 0.00229 37 O 0.01170 -0.00133 -0.00221 38 O -0.00038 -0.00065 0.00522 39 O -0.00262 -0.00331 0.00129 40 O 0.01060 -0.00993 0.00054 41 O 0.02265 0.00354 -0.00974 42 O 0.00537 -0.01324 -0.03766 43 O 0.00064 0.00005 1.47504 44 O -0.00351 -0.00852 1.41027 45 O -0.00338 0.00766 1.40987 46 Ru 0.00313 -0.00005 1.64041 47 Ru 0.00182 0.07111 -2.41463 48 Ru -0.02938 0.00408 0.09553 49 Ru -0.02829 0.08226 -0.37451 50 Ru -0.01127 0.00178 -0.00205 51 Ru -0.00372 0.00942 -0.00910 52 Ru -0.00026 -0.00060 -0.01523 53 Ru 0.02735 0.00356 -0.00056 54 Ru 0.00035 -0.00434 1.62916 55 Ru 0.00284 0.00087 -2.36910 56 Ru 0.02069 -0.13348 0.33801 57 Ru -0.02001 -0.00140 -0.27378 58 Ru 0.00809 0.00103 -0.00202 59 Ru 0.00079 0.00177 -0.00030 60 Ru -0.00975 0.00241 0.00410 61 Ru 0.00037 0.00445 1.62930 62 Ru 0.00152 -0.07157 -2.41437 63 Ru 0.02014 0.13835 0.33395 64 Ru -0.02810 -0.08791 -0.37412 65 Ru 0.00452 0.00083 -0.00120 66 Ru -0.00425 -0.00842 -0.00579 67 Ru 0.02485 -0.00382 0.00229 68 O -0.00224 0.00707 0.00247 69 O -0.00093 -0.00685 0.00048 70 O -0.08657 0.01245 0.00638 71 O -0.00221 0.00376 -0.03027 72 Ti -0.00186 -0.04402 -0.00808 73 Ti 0.00020 0.04537 -0.00999 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ou O O O O Ti Ru OO OOu O O Ru Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192961 0.001781 20.136522 ( 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 0.044998 0.001507 23.366534 ( 0.0000, 0.0000, 0.0000) 9 O 3.237689 0.002973 22.807341 ( 0.0000, 0.0000, 0.0000) 10 O 1.241276 1.557944 21.421057 ( 0.0000, 0.0000, 0.0000) 11 O 5.153129 1.545124 21.415463 ( 0.0000, 0.0000, 0.0000) 12 O 0.129631 0.002793 25.951130 ( 0.0000, 0.0000, 0.0000) 13 O 4.533147 1.496287 24.804687 ( 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 3.197360 3.104861 20.179002 ( 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 -0.041239 3.141619 23.389473 ( 0.0000, 0.0000, 0.0000) 23 O 3.167064 3.104045 22.579263 ( 0.0000, 0.0000, 0.0000) 24 O 1.224738 4.667071 21.407666 ( 0.0000, 0.0000, 0.0000) 25 O 5.155483 4.667583 21.405127 ( 0.0000, 0.0000, 0.0000) 26 O 0.093484 3.161511 25.745244 ( 0.0000, 0.0000, 0.0000) 27 O 4.149955 4.664429 24.679963 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196977 6.225927 20.177824 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.044439 6.195594 23.391935 ( 0.0000, 0.0000, 0.0000) 37 O 3.167109 6.228636 22.578199 ( 0.0000, 0.0000, 0.0000) 38 O 1.242358 7.776962 21.420824 ( 0.0000, 0.0000, 0.0000) 39 O 5.153340 7.784903 21.415983 ( 0.0000, 0.0000, 0.0000) 40 O 0.094938 6.166985 25.746191 ( 0.0000, 0.0000, 0.0000) 41 O 4.532241 7.830213 24.803956 ( 0.0000, 0.0000, 0.0000) 42 O 1.994985 7.778213 24.672720 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004360 0.002457 21.400509 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199416 1.511731 21.475840 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.233661 0.000166 24.953615 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.074462 1.475137 24.718882 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.003124 3.108455 21.421890 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189078 4.665972 21.440822 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.279948 4.665177 24.704819 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002678 6.224588 21.422853 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200177 7.820509 21.475559 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.074418 7.854046 24.718843 ( 0.0000, 0.0000, 0.0000) 68 O 3.147067 6.294616 26.816585 ( 0.0000, 0.0000, 0.0000) 69 O 3.134803 3.024585 26.811333 ( 0.0000, 0.0000, 0.0000) 70 O 3.152998 0.007857 26.639602 ( 0.0000, 0.0000, 0.0000) 71 O 1.993564 1.550265 24.664893 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.311878 6.397502 25.192918 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.311737 2.926570 25.188172 ( 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 06:15:59 -2.31 +inf -531.396809 3 1 iter: 2 06:16:54 -2.19 -2.50 -546.121836 2 1 iter: 3 06:17:50 -2.35 -1.54 -531.285806 3 1 iter: 4 06:18:46 -3.23 -3.00 -531.308422 3 1 iter: 5 06:19:42 -3.79 -2.85 -531.283402 3 1 iter: 6 06:20:38 -4.15 -3.13 -531.276794 3 1 iter: 7 06:21:33 -4.39 -3.27 -531.269636 2 1 iter: 8 06:22:28 -4.81 -3.56 -531.270553 2 1 iter: 9 06:23:24 -4.90 -3.54 -531.267188 2 1 iter: 10 06:24:20 -5.26 -3.48 -531.271092 3 1 iter: 11 06:25:15 -5.29 -3.55 -531.268199 2 1 iter: 12 06:26:11 -5.38 -3.81 -531.267278 3 1 iter: 13 06:27:06 -5.68 -3.76 -531.267531 3 1 iter: 14 06:28:01 -5.96 -3.91 -531.267786 2 1 iter: 15 06:28:57 -6.24 -4.11 -531.267293 2 1 iter: 16 06:29:53 -6.55 -3.88 -531.268444 2 1 iter: 17 06:30:48 -6.77 -4.16 -531.267817 2 1 iter: 18 06:31:44 -6.88 -4.16 -531.267669 2 1 iter: 19 06:32:39 -6.92 -4.11 -531.267970 2 1 iter: 20 06:33:35 -6.75 -4.20 -531.268323 2 1 iter: 21 06:34:31 -6.78 -4.50 -531.268149 2 1 iter: 22 06:35:26 -6.81 -4.48 -531.268793 2 1 iter: 23 06:36:22 -7.18 -4.30 -531.268468 2 1 iter: 24 06:37:17 -7.22 -4.64 -531.268185 2 1 iter: 25 06:38:13 -7.33 -4.62 -531.268518 2 1 iter: 26 06:39:09 -7.59 -4.70 -531.268581 2 1 Converged after 26 iterations. Dipole moment: (-65.498667, -49.971144, -0.676564) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.849879 Potential: -587.958695 External: +0.000000 XC: -393.535294 Entropy (-ST): -1.671652 Local: +24.211355 -------------------------- Free energy: -532.104408 Extrapolated: -531.268581 Dipole-layer corrected work functions: 5.684794, 7.737430 eV Fermi level: -6.71111 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.80416 0.47812 0 337 -6.71878 0.34611 0 338 -6.69023 0.29865 0 339 -6.64625 0.22887 1 336 -6.80440 0.47844 1 337 -6.73101 0.36638 1 338 -6.70177 0.31777 1 339 -6.68497 0.29000 Gap: 0.017 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00081 0.00087 -0.33037 1 O 0.00831 -0.00093 0.50341 2 O -0.45341 -0.00502 -0.66362 3 O 0.45343 -0.00418 -0.66002 4 O 0.01353 0.00139 0.01313 5 O 0.00706 0.00926 0.35834 6 O 0.00446 0.03065 -0.07085 7 O -0.00538 0.03956 -0.07240 8 O -0.06495 0.00249 0.03519 9 O -0.08969 0.00270 -0.00421 10 O 0.00716 0.00800 -0.00162 11 O -0.00138 0.00708 0.01085 12 O 0.03139 0.00455 -0.01985 13 O 0.00257 -0.00603 -0.03009 14 O 0.00478 0.00989 -0.32645 15 O 0.00054 0.01041 0.53129 16 O -0.45575 -0.00002 -0.64924 17 O 0.45678 -0.00001 -0.64435 18 O -0.00756 0.00235 -0.02039 19 O -0.01648 -0.05212 0.28441 20 O -0.07983 0.00137 -0.00785 21 O 0.07103 0.00119 0.00110 22 O -0.00040 0.01248 0.00357 23 O 0.02617 0.02189 0.01140 24 O 0.01204 -0.00421 0.01306 25 O 0.10413 -0.00304 0.06926 26 O 0.01998 -0.00222 -0.00724 27 O 0.04985 -0.02160 -0.00463 28 O 0.00451 -0.00610 -0.32644 29 O 0.00065 -0.01188 0.53013 30 O -0.45337 0.00517 -0.66362 31 O 0.45351 0.00436 -0.65993 32 O -0.00621 0.00117 -0.01576 33 O -0.01047 0.07322 0.29019 34 O 0.00439 -0.02665 -0.07132 35 O -0.00572 -0.03584 -0.07364 36 O 0.02238 -0.04934 0.00250 37 O 0.02934 -0.01695 0.01528 38 O 0.00254 -0.01048 0.00205 39 O -0.00808 0.00926 0.00491 40 O 0.02614 0.00371 -0.00472 41 O -0.00935 0.02099 -0.01293 42 O -0.00711 0.03663 0.04117 43 O 0.00083 -0.00014 1.47952 44 O -0.00310 -0.00919 1.41347 45 O -0.00323 0.00809 1.41324 46 Ru 0.00278 -0.00009 1.63916 47 Ru 0.00055 0.07245 -2.41237 48 Ru -0.03408 0.00457 0.08100 49 Ru -0.02390 0.08102 -0.38457 50 Ru -0.02862 0.00337 0.02198 51 Ru -0.00376 0.02303 -0.03295 52 Ru -0.00405 0.00604 -0.01831 53 Ru 0.04352 0.00702 -0.00734 54 Ru 0.00031 -0.00471 1.62754 55 Ru 0.00067 0.00077 -2.36606 56 Ru 0.01345 -0.14055 0.33934 57 Ru -0.01394 -0.00113 -0.28283 58 Ru 0.01979 0.00712 0.01744 59 Ru 0.00936 0.00109 0.00485 60 Ru -0.07928 -0.00099 0.03270 61 Ru 0.00035 0.00487 1.62779 62 Ru 0.00048 -0.07264 -2.41218 63 Ru 0.01259 0.14861 0.33346 64 Ru -0.02357 -0.08742 -0.38362 65 Ru 0.01397 -0.00672 0.01579 66 Ru -0.00781 -0.02127 -0.02762 67 Ru 0.04115 -0.00266 -0.00402 68 O -0.01663 0.01409 -0.03307 69 O 0.01084 0.01856 -0.03842 70 O -0.02686 0.02577 -0.05551 71 O 0.01323 -0.05006 0.04641 72 Ti 0.00721 -0.06804 0.00710 73 Ti -0.00177 0.09401 -0.00558 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ou O O O O Ti Ru OO OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194606 0.001589 20.137318 ( 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 0.040838 0.001730 23.368710 ( 0.0000, 0.0000, 0.0000) 9 O 3.231431 0.002677 22.805595 ( 0.0000, 0.0000, 0.0000) 10 O 1.242098 1.557652 21.420908 ( 0.0000, 0.0000, 0.0000) 11 O 5.153339 1.546068 21.417300 ( 0.0000, 0.0000, 0.0000) 12 O 0.121313 0.002261 25.951887 ( 0.0000, 0.0000, 0.0000) 13 O 4.530590 1.499007 24.797865 ( 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 3.200358 3.105805 20.178638 ( 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 -0.038293 3.142333 23.391368 ( 0.0000, 0.0000, 0.0000) 23 O 3.166594 3.104501 22.582514 ( 0.0000, 0.0000, 0.0000) 24 O 1.227671 4.666669 21.407997 ( 0.0000, 0.0000, 0.0000) 25 O 5.159970 4.667218 21.411880 ( 0.0000, 0.0000, 0.0000) 26 O 0.092239 3.161290 25.747035 ( 0.0000, 0.0000, 0.0000) 27 O 4.150074 4.664351 24.677026 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200179 6.224166 20.177742 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.040127 6.193168 23.393296 ( 0.0000, 0.0000, 0.0000) 37 O 3.167811 6.227404 22.580391 ( 0.0000, 0.0000, 0.0000) 38 O 1.242860 7.776523 21.420827 ( 0.0000, 0.0000, 0.0000) 39 O 5.153575 7.784430 21.417827 ( 0.0000, 0.0000, 0.0000) 40 O 0.093734 6.167213 25.747828 ( 0.0000, 0.0000, 0.0000) 41 O 4.529813 7.828271 24.797800 ( 0.0000, 0.0000, 0.0000) 42 O 1.992575 7.782713 24.680504 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003496 0.002470 21.402275 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199881 1.513212 21.474807 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.232469 0.000572 24.951291 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.072498 1.475356 24.720338 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000439 3.108570 21.424317 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192671 4.665480 21.442581 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.282663 4.665019 24.707871 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000071 6.223940 21.425055 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200539 7.818386 21.474482 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.072427 7.853790 24.720240 ( 0.0000, 0.0000, 0.0000) 68 O 3.146086 6.295163 26.813720 ( 0.0000, 0.0000, 0.0000) 69 O 3.135481 3.027616 26.808028 ( 0.0000, 0.0000, 0.0000) 70 O 3.164469 0.006422 26.636848 ( 0.0000, 0.0000, 0.0000) 71 O 1.991706 1.545762 24.674789 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.309456 6.396611 25.190050 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.309258 2.929174 25.184915 ( 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 06:41:14 -2.68 +inf -531.421087 3 1 iter: 2 06:42:10 -2.23 -2.46 -545.747080 4 1 iter: 3 06:43:05 -2.45 -1.54 -531.424380 4 1 iter: 4 06:44:01 -3.20 -2.49 -531.306426 4 1 iter: 5 06:44:57 -3.79 -2.93 -531.274378 3 1 iter: 6 06:45:53 -4.18 -3.44 -531.270742 2 1 iter: 7 06:46:48 -4.71 -3.62 -531.270588 3 1 iter: 8 06:47:44 -4.96 -3.65 -531.271174 2 1 iter: 9 06:48:39 -5.18 -3.75 -531.270288 2 1 iter: 10 06:49:34 -5.60 -3.89 -531.270617 2 1 iter: 11 06:50:30 -5.69 -3.87 -531.274002 2 1 iter: 12 06:51:25 -5.78 -3.53 -531.270146 2 1 iter: 13 06:52:21 -6.06 -4.14 -531.270164 2 1 iter: 14 06:53:16 -6.49 -4.25 -531.270381 2 1 iter: 15 06:54:12 -6.82 -4.30 -531.270448 2 1 iter: 16 06:55:08 -7.06 -4.29 -531.270127 2 1 iter: 17 06:56:03 -7.07 -4.49 -531.270400 2 1 iter: 18 06:56:59 -6.89 -4.41 -531.269808 2 1 iter: 19 06:57:54 -7.08 -4.28 -531.270162 2 1 iter: 20 06:58:50 -7.41 -4.64 -531.270053 2 1 Converged after 20 iterations. Dipole moment: (-65.562702, -49.821578, -0.674767) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.037593 Potential: -588.094773 External: +0.000000 XC: -393.574326 Entropy (-ST): -1.673262 Local: +24.198084 -------------------------- Free energy: -532.106684 Extrapolated: -531.270053 Dipole-layer corrected work functions: 5.685755, 7.732941 eV Fermi level: -6.70935 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.80190 0.47745 0 337 -6.71661 0.34544 0 338 -6.68903 0.29959 0 339 -6.64423 0.22848 1 336 -6.80241 0.47814 1 337 -6.72909 0.36612 1 338 -6.70010 0.31793 1 339 -6.68329 0.29014 Gap: 0.017 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.00100 -0.33121 1 O 0.00739 -0.00074 0.50195 2 O -0.45468 -0.00485 -0.66400 3 O 0.45446 -0.00408 -0.66076 4 O 0.00217 0.00061 0.00258 5 O 0.00487 0.00934 0.37613 6 O 0.00387 0.02865 -0.07431 7 O -0.00266 0.03898 -0.07127 8 O -0.01899 -0.00074 0.01249 9 O -0.02608 0.00198 -0.01773 10 O 0.00065 0.00001 0.00062 11 O -0.00235 0.00598 -0.00060 12 O 0.01374 0.00553 0.00536 13 O -0.00420 0.00347 -0.01116 14 O 0.00482 0.01003 -0.32750 15 O -0.00086 0.01068 0.52924 16 O -0.45709 -0.00005 -0.64982 17 O 0.45791 -0.00002 -0.64519 18 O -0.00887 0.00170 -0.00920 19 O -0.01446 -0.05168 0.30670 20 O -0.07691 0.00113 -0.01423 21 O 0.07106 0.00099 -0.00123 22 O -0.01263 0.00953 -0.00185 23 O 0.01662 0.01027 -0.01047 24 O 0.00722 -0.00125 0.00290 25 O 0.02679 -0.00514 -0.00399 26 O 0.01645 0.00147 -0.00280 27 O 0.01836 -0.00750 0.00436 28 O 0.00458 -0.00638 -0.32748 29 O -0.00071 -0.01198 0.52840 30 O -0.45462 0.00503 -0.66394 31 O 0.45451 0.00426 -0.66065 32 O -0.01136 0.00396 -0.00710 33 O -0.01001 0.07221 0.31059 34 O 0.00359 -0.02528 -0.07459 35 O -0.00258 -0.03579 -0.07210 36 O -0.00569 -0.01425 -0.00134 37 O 0.01463 -0.00684 -0.00133 38 O -0.00081 0.00144 0.00250 39 O -0.00530 0.00011 -0.00270 40 O 0.01967 -0.00082 0.00061 41 O -0.00722 0.00496 0.00040 42 O 0.00534 -0.01478 -0.01893 43 O 0.00078 -0.00003 1.47390 44 O -0.00334 -0.00853 1.40862 45 O -0.00330 0.00756 1.40829 46 Ru 0.00307 -0.00005 1.64012 47 Ru 0.00128 0.07177 -2.41787 48 Ru -0.03101 0.00415 0.08932 49 Ru -0.02688 0.08151 -0.37978 50 Ru -0.01203 0.00184 0.00789 51 Ru -0.00256 0.01444 -0.01504 52 Ru 0.01005 0.00300 -0.02888 53 Ru 0.02331 0.00741 -0.00669 54 Ru 0.00038 -0.00431 1.62871 55 Ru 0.00195 0.00080 -2.37228 56 Ru 0.01690 -0.13598 0.33505 57 Ru -0.01790 -0.00130 -0.27837 58 Ru 0.01133 0.00148 0.00333 59 Ru 0.00687 0.00008 -0.00268 60 Ru -0.01664 -0.00050 0.01706 61 Ru 0.00040 0.00443 1.62886 62 Ru 0.00108 -0.07211 -2.41762 63 Ru 0.01603 0.14237 0.33079 64 Ru -0.02665 -0.08747 -0.37915 65 Ru 0.00689 -0.00083 0.00237 66 Ru -0.00549 -0.01241 -0.01327 67 Ru 0.02035 -0.00629 -0.00609 68 O -0.00625 0.00507 -0.00904 69 O 0.00097 -0.00006 -0.01832 70 O -0.06084 0.01538 -0.00850 71 O 0.00133 0.00541 -0.00240 72 Ti 0.00753 -0.03310 -0.00600 73 Ti 0.00351 0.03812 -0.00682 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ou O O O O Ti Ru OO OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194513 0.001618 20.137203 ( 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 0.040717 0.001671 23.368584 ( 0.0000, 0.0000, 0.0000) 9 O 3.231345 0.002725 22.805270 ( 0.0000, 0.0000, 0.0000) 10 O 1.242021 1.557672 21.421013 ( 0.0000, 0.0000, 0.0000) 11 O 5.153299 1.546255 21.417243 ( 0.0000, 0.0000, 0.0000) 12 O 0.121782 0.002428 25.951808 ( 0.0000, 0.0000, 0.0000) 13 O 4.531117 1.498971 24.798172 ( 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 3.199883 3.105664 20.178525 ( 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 -0.038975 3.142517 23.391242 ( 0.0000, 0.0000, 0.0000) 23 O 3.167152 3.104666 22.582027 ( 0.0000, 0.0000, 0.0000) 24 O 1.227531 4.666677 21.407755 ( 0.0000, 0.0000, 0.0000) 25 O 5.160190 4.667170 21.411143 ( 0.0000, 0.0000, 0.0000) 26 O 0.092656 3.161603 25.746974 ( 0.0000, 0.0000, 0.0000) 27 O 4.150816 4.664278 24.677450 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199616 6.224535 20.177643 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.040837 6.192995 23.393260 ( 0.0000, 0.0000, 0.0000) 37 O 3.168154 6.227385 22.580237 ( 0.0000, 0.0000, 0.0000) 38 O 1.242792 7.776573 21.420967 ( 0.0000, 0.0000, 0.0000) 39 O 5.153462 7.784378 21.417718 ( 0.0000, 0.0000, 0.0000) 40 O 0.094233 6.166927 25.747865 ( 0.0000, 0.0000, 0.0000) 41 O 4.530224 7.828463 24.798222 ( 0.0000, 0.0000, 0.0000) 42 O 1.992890 7.782094 24.679349 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003313 0.002497 21.402233 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199770 1.513332 21.474634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.232818 0.000558 24.951297 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.073158 1.475390 24.720234 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000478 3.108585 21.424129 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192576 4.665562 21.442339 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.282564 4.665052 24.707783 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000176 6.223991 21.424885 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200386 7.818358 21.474390 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.073046 7.853771 24.720191 ( 0.0000, 0.0000, 0.0000) 68 O 3.146063 6.295239 26.813817 ( 0.0000, 0.0000, 0.0000) 69 O 3.135432 3.027327 26.808069 ( 0.0000, 0.0000, 0.0000) 70 O 3.161771 0.006895 26.636825 ( 0.0000, 0.0000, 0.0000) 71 O 1.991913 1.546188 24.673554 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.309697 6.396114 25.190191 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.309501 2.929587 25.185000 ( 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 07:00:56 -4.27 +inf -531.338551 3 1 iter: 2 07:01:52 -2.84 -2.73 -536.853143 3 1 iter: 3 07:02:47 -3.04 -1.69 -531.288387 3 1 iter: 4 07:03:43 -3.72 -3.00 -531.272328 3 1 iter: 5 07:04:39 -4.26 -3.59 -531.273572 3 1 iter: 6 07:05:34 -4.80 -3.87 -531.272191 3 1 iter: 7 07:06:30 -5.35 -4.08 -531.270923 2 1 iter: 8 07:07:26 -5.71 -4.27 -531.270316 2 1 iter: 9 07:08:22 -5.98 -4.29 -531.270621 2 1 iter: 10 07:09:17 -6.37 -4.57 -531.270553 2 1 iter: 11 07:10:13 -6.64 -4.63 -531.270559 2 1 iter: 12 07:11:09 -6.94 -4.61 -531.270331 2 1 iter: 13 07:12:04 -7.01 -4.48 -531.270551 2 1 iter: 14 07:13:00 -7.29 -4.67 -531.270108 2 1 iter: 15 07:13:56 -7.58 -4.55 -531.270325 2 1 Converged after 15 iterations. Dipole moment: (-65.537034, -49.875295, -0.674602) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.101400 Potential: -588.158413 External: +0.000000 XC: -393.576453 Entropy (-ST): -1.673208 Local: +24.199745 -------------------------- Free energy: -532.106929 Extrapolated: -531.270325 Dipole-layer corrected work functions: 5.685230, 7.731916 eV Fermi level: -6.70857 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.80126 0.47763 0 337 -6.71585 0.34546 0 338 -6.68826 0.29960 0 339 -6.64337 0.22835 1 336 -6.80162 0.47811 1 337 -6.72842 0.36631 1 338 -6.69940 0.31805 1 339 -6.68247 0.29008 Gap: 0.016 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 0.00099 -0.33053 1 O 0.00746 -0.00075 0.50204 2 O -0.45507 -0.00500 -0.66316 3 O 0.45485 -0.00423 -0.65986 4 O 0.00389 0.00108 0.00594 5 O 0.00466 0.00949 0.37510 6 O 0.00413 0.02886 -0.07346 7 O -0.00332 0.03874 -0.07119 8 O -0.02343 0.00036 0.01503 9 O -0.02629 0.00263 -0.01147 10 O 0.00100 0.00323 -0.00019 11 O -0.00318 0.00254 -0.00024 12 O 0.00968 0.00361 0.00311 13 O -0.01041 0.00247 -0.01672 14 O 0.00474 0.00994 -0.32640 15 O -0.00047 0.01045 0.52963 16 O -0.45752 -0.00004 -0.64902 17 O 0.45837 -0.00001 -0.64433 18 O -0.00474 0.00165 -0.00884 19 O -0.01378 -0.05269 0.30241 20 O -0.07746 0.00132 -0.01239 21 O 0.07112 0.00105 -0.00077 22 O -0.00575 0.00884 -0.00246 23 O 0.01822 0.01385 -0.00388 24 O 0.01017 -0.00122 0.00749 25 O 0.02681 -0.00406 0.00463 26 O 0.01968 -0.00251 -0.00179 27 O 0.01751 -0.00789 0.00065 28 O 0.00454 -0.00622 -0.32639 29 O -0.00029 -0.01175 0.52879 30 O -0.45502 0.00517 -0.66310 31 O 0.45491 0.00440 -0.65975 32 O -0.00661 0.00321 -0.00571 33 O -0.00968 0.07333 0.30700 34 O 0.00394 -0.02543 -0.07380 35 O -0.00338 -0.03538 -0.07223 36 O 0.00203 -0.01722 -0.00420 37 O 0.01770 -0.01106 0.00192 38 O -0.00169 -0.00228 0.00194 39 O -0.00656 0.00385 -0.00128 40 O 0.02257 0.00297 0.00134 41 O -0.01135 0.00384 -0.00373 42 O 0.01030 -0.00778 -0.00553 43 O 0.00085 -0.00008 1.47743 44 O -0.00327 -0.00884 1.41204 45 O -0.00328 0.00785 1.41174 46 Ru 0.00303 -0.00005 1.64117 47 Ru 0.00114 0.07152 -2.41548 48 Ru -0.03040 0.00420 0.08834 49 Ru -0.02678 0.08129 -0.37832 50 Ru -0.01260 0.00150 0.00930 51 Ru -0.00294 0.00726 -0.01573 52 Ru 0.00346 0.00323 -0.02698 53 Ru 0.01393 0.00350 -0.00790 54 Ru 0.00036 -0.00454 1.62965 55 Ru 0.00170 0.00080 -2.36956 56 Ru 0.01697 -0.13647 0.33563 57 Ru -0.01781 -0.00135 -0.27754 58 Ru 0.01032 0.00159 0.00852 59 Ru 0.00564 0.00287 -0.00263 60 Ru -0.01074 -0.00057 0.01329 61 Ru 0.00039 0.00467 1.62981 62 Ru 0.00096 -0.07186 -2.41525 63 Ru 0.01614 0.14320 0.33127 64 Ru -0.02653 -0.08727 -0.37760 65 Ru 0.00751 -0.00137 0.00801 66 Ru -0.00527 -0.00669 -0.01332 67 Ru 0.01315 -0.00079 -0.00490 68 O -0.00828 0.00623 -0.01092 69 O 0.00101 0.00413 -0.02097 70 O -0.03547 0.01622 -0.01836 71 O 0.01024 -0.00071 0.00831 72 Ti 0.00907 -0.01851 -0.00527 73 Ti 0.00359 0.02454 -0.00735 Writing to Ti-BD8-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.473 3.472 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 383.856 383.856 1.1% | Hamiltonian: 15.325 0.004 0.0% | Atomic: 1.977 0.024 0.0% | XC Correction: 1.953 1.953 0.0% | Calculate atomic Hamiltonians: 0.246 0.246 0.0% | Communicate: 6.333 6.333 0.0% | Hartree integrate/restrict: 0.117 0.117 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.167 1.590 0.0% | Communicate bwd 0: 0.459 0.459 0.0% | Communicate bwd 1: 0.516 0.516 0.0% | Communicate fwd 0: 0.443 0.443 0.0% | Communicate fwd 1: 0.563 0.563 0.0% | fft: 0.272 0.272 0.0% | fft2: 0.326 0.326 0.0% | XC 3D grid: 2.462 2.462 0.0% | vbar: 0.017 0.017 0.0% | LCAO initialization: 50.479 4.434 0.0% | LCAO eigensolver: 23.333 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.817 6.817 0.0% | Orbital Layouts: 16.422 16.422 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.072 0.072 0.0% | LCAO to grid: 19.572 19.572 0.1% | Set positions (LCAO WFS): 3.140 2.458 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: 0.348 0.348 0.0% | mktci: 0.327 0.327 0.0% | Redistribute: 0.039 0.039 0.0% | SCF-cycle: 33102.756 1.400 0.0% | Davidson: 32544.960 5712.120 16.4% |------| Apply hamiltonian: 816.602 816.602 2.3% || Subspace diag: 4675.396 0.368 0.0% | calc_h_matrix: 1912.964 1246.151 3.6% || Apply hamiltonian: 666.813 666.813 1.9% || diagonalize: 267.665 267.665 0.8% | rotate_psi: 2494.399 2494.399 7.2% |--| calc. matrices: 13224.103 9044.122 26.0% |---------| Apply hamiltonian: 4179.981 4179.981 12.0% |----| diagonalize: 3144.688 3144.688 9.0% |---| rotate_psi: 4972.051 4972.051 14.3% |-----| Density: 72.059 0.019 0.0% | Atomic density matrices: 7.926 7.926 0.0% | Mix: 2.825 2.825 0.0% | Multipole moments: 0.678 0.678 0.0% | Pseudo density: 60.611 60.598 0.2% | Symmetrize density: 0.013 0.013 0.0% | Hamiltonian: 332.618 0.095 0.0% | Atomic: 43.217 0.532 0.0% | XC Correction: 42.685 42.685 0.1% | Calculate atomic Hamiltonians: 5.428 5.428 0.0% | Communicate: 137.870 137.870 0.4% | Hartree integrate/restrict: 2.723 2.723 0.0% | Poisson: 90.548 34.568 0.1% | Communicate bwd 0: 9.971 9.971 0.0% | Communicate bwd 1: 11.408 11.408 0.0% | Communicate fwd 0: 9.770 9.770 0.0% | Communicate fwd 1: 11.987 11.987 0.0% | fft: 5.809 5.809 0.0% | fft2: 7.034 7.034 0.0% | XC 3D grid: 52.398 52.398 0.2% | vbar: 0.339 0.339 0.0% | Orthonormalize: 151.720 0.032 0.0% | calc_s_matrix: 26.843 26.843 0.1% | inverse-cholesky: 68.629 68.629 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 56.212 56.212 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1260.132 1260.132 3.6% || ------------------------------------------------------------------- Total: 34816.061 100.0% Memory usage: 500.48 MiB Date: Tue Jan 11 07:14:12 2022