___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node247.cluster Date: Thu Jan 13 06:35:53 2022 Arch: x86_64 Pid: 206095 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: -2760149.637727 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: 81.73 MiB Calculator: 225.73 MiB Density: 6.13 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: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 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: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set O Ti O OOO Ou TiTiO O O O Ru O OOu O ORu ORu O O ORu O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O O Ru Ru O O ORu 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 3.209838 -0.034863 20.110470 ( 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 0.018757 0.109189 23.430545 ( 0.0000, 0.0000, 0.0000) 9 O 3.324616 0.044589 22.869014 ( 0.0000, 0.0000, 0.0000) 10 O 1.252026 1.516259 21.390756 ( 0.0000, 0.0000, 0.0000) 11 O 5.170671 1.510754 21.394347 ( 0.0000, 0.0000, 0.0000) 12 O 0.258281 0.098672 25.961987 ( 0.0000, 0.0000, 0.0000) 13 O 4.496201 1.659874 24.950941 ( 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 3.198241 3.040183 20.128027 ( 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 0.045894 3.154672 23.422117 ( 0.0000, 0.0000, 0.0000) 23 O 3.254151 3.054852 22.443532 ( 0.0000, 0.0000, 0.0000) 24 O 1.218029 4.612161 21.346537 ( 0.0000, 0.0000, 0.0000) 25 O 5.140239 4.619373 21.333163 ( 0.0000, 0.0000, 0.0000) 26 O 0.187239 3.336324 25.768902 ( 0.0000, 0.0000, 0.0000) 27 O 4.474201 4.673407 24.885915 ( 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 3.193032 6.244268 20.166901 ( 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 0.002553 6.087148 23.296631 ( 0.0000, 0.0000, 0.0000) 37 O 3.176692 6.173845 22.655474 ( 0.0000, 0.0000, 0.0000) 38 O 1.250304 7.767759 21.410234 ( 0.0000, 0.0000, 0.0000) 39 O 5.150451 7.773437 21.453701 ( 0.0000, 0.0000, 0.0000) 40 O -0.235861 6.306655 25.890113 ( 0.0000, 0.0000, 0.0000) 41 O 4.523002 7.955727 24.822356 ( 0.0000, 0.0000, 0.0000) 42 O 2.010325 7.910056 24.561981 ( 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 0.010146 -0.013460 21.467729 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217753 1.454595 21.438480 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.267881 0.160030 24.962374 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.068074 1.668227 24.739035 ( 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 -0.007444 3.068644 21.446887 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.174567 4.602096 21.329582 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.027928 4.860699 24.770720 ( 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 -0.010336 6.194857 21.396462 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202383 7.837876 21.458884 ( 0.0000, 0.0000, 0.0000) 67 O 3.090649 -0.140487 26.607299 ( 0.0000, 0.0000, 0.0000) 68 O 2.022166 1.704907 24.798370 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.219553 6.449837 24.504472 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.230688 3.227750 25.403903 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.087561 7.983975 24.957022 ( 0.0000, 0.0000, 0.0000) 72 O 3.392151 2.909256 27.010057 ( 0.0000, 0.0000, 0.0000) 73 O 2.314459 5.324270 25.554683 ( 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 06:37:38 +0.47 +inf -718.586569 3 1 iter: 2 06:38:31 +1.79 -1.01 -1776.623395 37 1 iter: 3 06:39:25 +0.15 -0.66 -593.640964 37 1 iter: 4 06:40:17 +1.00 -1.12 -613.079753 37 1 iter: 5 06:41:16 +0.94 -1.15 -619.321231 3 1 iter: 6 06:42:17 +0.57 -1.18 -610.323139 38 1 iter: 7 06:43:17 -0.26 -1.20 -554.943725 37 1 iter: 8 06:44:18 -0.71 -1.34 -639.124106 4 1 iter: 9 06:45:18 -0.83 -1.19 -550.041795 4 1 iter: 10 06:46:19 -1.24 -1.37 -542.031698 34 1 iter: 11 06:47:20 -1.26 -1.44 -539.880382 3 1 iter: 12 06:48:20 -1.22 -1.48 -538.952969 36 1 iter: 13 06:49:20 -1.53 -1.52 -538.065761 36 1 iter: 14 06:50:21 -1.62 -1.54 -543.485444 4 1 iter: 15 06:51:21 -1.79 -1.46 -536.559339 4 1 iter: 16 06:52:21 -1.84 -1.60 -538.491627 3 1 iter: 17 06:53:22 -1.77 -1.59 -536.335810 3 1 iter: 18 06:54:22 -1.79 -1.75 -536.601724 4 1 iter: 19 06:55:22 -2.09 -1.90 -536.188955 4 1 iter: 20 06:56:22 -2.26 -2.05 -538.095425 3 1 iter: 21 06:57:22 -2.41 -1.87 -536.303183 4 1 iter: 22 06:58:22 -2.50 -2.12 -535.953620 4 1 iter: 23 06:59:22 -2.69 -2.37 -535.924035 3 1 iter: 24 07:00:22 -3.09 -2.35 -535.795376 3 1 iter: 25 07:01:22 -3.39 -2.52 -535.760977 3 1 iter: 26 07:02:22 -3.49 -2.64 -535.766921 2 1 iter: 27 07:03:22 -3.47 -2.61 -535.748814 3 1 iter: 28 07:04:22 -3.71 -2.78 -535.747170 3 1 iter: 29 07:05:23 -3.98 -2.81 -535.744080 3 1 iter: 30 07:06:24 -3.93 -2.86 -535.742474 3 1 iter: 31 07:07:24 -3.92 -2.97 -535.737021 3 1 iter: 32 07:08:24 -4.18 -3.20 -535.733987 2 1 iter: 33 07:09:24 -4.75 -3.34 -535.736121 3 1 iter: 34 07:10:24 -4.94 -3.30 -535.735214 3 1 iter: 35 07:11:25 -4.88 -3.27 -535.738062 3 1 iter: 36 07:12:25 -5.16 -3.19 -535.734271 3 1 iter: 37 07:13:25 -5.28 -3.46 -535.733283 2 1 iter: 38 07:14:26 -5.19 -3.58 -535.732704 2 1 iter: 39 07:15:26 -5.22 -3.69 -535.732833 3 1 iter: 40 07:16:26 -5.37 -3.74 -535.732078 3 1 iter: 41 07:17:27 -5.49 -3.81 -535.732646 3 1 iter: 42 07:18:27 -5.51 -3.64 -535.735484 2 1 iter: 43 07:19:26 -5.43 -3.43 -535.732171 2 1 iter: 44 07:20:27 -5.74 -3.96 -535.732047 2 1 iter: 45 07:21:27 -6.39 -4.19 -535.732127 2 1 iter: 46 07:22:27 -6.51 -4.07 -535.732035 2 1 iter: 47 07:23:32 -6.52 -4.32 -535.732158 2 1 iter: 48 07:24:32 -6.51 -4.51 -535.732176 2 1 iter: 49 07:25:31 -7.17 -4.56 -535.732150 2 1 iter: 50 07:26:32 -7.28 -4.65 -535.732225 2 1 iter: 51 07:27:31 -7.42 -4.53 -535.732162 2 1 Converged after 51 iterations. Dipole moment: (-65.285607, -55.619389, -0.565818) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.756884 Potential: -592.577682 External: +0.000000 XC: -397.083984 Entropy (-ST): -1.606686 Local: +24.975964 -------------------------- Free energy: -536.535505 Extrapolated: -535.732162 Dipole-layer corrected work functions: 5.685218, 7.401861 eV Fermi level: -6.54354 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.64297 0.48663 0 335 -6.57448 0.38450 0 336 -6.54629 0.33792 0 337 -6.49084 0.24748 1 334 -6.64995 0.49565 1 335 -6.56259 0.36499 1 336 -6.53245 0.31487 1 337 -6.50941 0.27700 No gap Forces in eV/Ang: 0 O -0.00647 0.02375 -0.37044 1 O -0.00494 0.00724 0.52829 2 O -0.45018 -0.00984 -0.65724 3 O 0.45219 -0.00802 -0.65729 4 O -0.01302 0.12652 0.20733 5 O -0.00363 -0.17014 0.56924 6 O 0.03973 -0.01132 -0.10507 7 O -0.05052 -0.02977 -0.10771 8 O -0.03453 0.13474 -0.07301 9 O -0.40073 0.15834 -0.73944 10 O -0.09406 0.09914 0.32522 11 O 0.10730 0.10451 0.21535 12 O -0.60696 0.19415 0.44373 13 O 0.39570 -0.20436 -0.42250 14 O -0.00289 -0.02600 -0.30139 15 O 0.00378 0.03187 0.47651 16 O -0.44872 0.00993 -0.64984 17 O 0.45316 0.00778 -0.64928 18 O -0.07078 0.14387 0.12510 19 O -0.02353 -0.25257 0.20191 20 O -0.07700 0.01611 0.02983 21 O 0.06083 0.02476 0.02596 22 O -0.01094 0.15515 -0.19458 23 O -0.31248 0.22969 0.40961 24 O 0.26304 0.22474 0.12538 25 O 0.04143 0.19308 0.23034 26 O 0.01385 -0.38685 -0.14865 27 O 0.51485 0.63132 -1.12152 28 O 0.00512 -0.04767 -0.35909 29 O -0.00779 -0.02972 0.45920 30 O -0.44564 -0.00208 -0.67000 31 O 0.44673 -0.00128 -0.66792 32 O -0.04861 -0.02406 0.12099 33 O -0.07500 0.11176 0.10452 34 O 0.07296 -0.08534 -0.14827 35 O -0.07500 -0.05733 -0.13726 36 O 0.04122 -0.10520 0.56289 37 O -0.00960 -0.12589 -0.25974 38 O -0.10703 -0.00335 0.34946 39 O 0.14441 -0.02934 0.05892 40 O 0.92766 0.42072 0.38514 41 O 0.01160 -0.82170 -0.48643 42 O -0.40580 -0.41353 0.05241 43 O -0.00255 -0.01152 1.47864 44 O 0.00631 -0.00245 1.40989 45 O -0.00542 0.01913 1.41505 46 Ru -0.00076 0.00070 1.65240 47 Ru -0.00430 0.09226 -2.43719 48 Ru 0.01295 -0.13344 -0.38037 49 Ru 0.00372 0.04481 -0.22114 50 Ru -0.01611 0.00665 -0.10793 51 Ru 0.04444 0.24009 0.29994 52 Ru -0.18402 0.06236 0.26376 53 Ru 0.26061 -0.21391 -0.34497 54 Ru 0.00351 -0.00346 1.62269 55 Ru -0.00835 -0.03965 -2.36351 56 Ru 0.00293 -0.22564 -0.28452 57 Ru 0.00227 -0.07040 -0.33929 58 Ru 0.10949 0.25200 -0.16990 59 Ru 0.28975 -0.13780 0.50685 60 Ru 0.19402 0.05258 0.33403 61 Ru -0.00490 0.00235 1.63190 62 Ru 0.00867 -0.04861 -2.41615 63 Ru 0.03211 0.29403 0.18649 64 Ru 0.02486 0.10603 -0.29711 65 Ru 0.17282 -0.17860 0.05398 66 Ru 0.13920 -0.08430 -0.04884 67 O -0.02970 0.48599 0.07469 68 O 0.15495 -0.33013 -0.31135 69 Ti 0.47877 -0.56555 0.68011 70 Ti -0.30440 0.67471 1.45489 71 Ti -0.27852 0.23579 0.41392 72 O -0.12127 0.34507 -0.35881 73 O -1.19670 -1.10268 -1.08041 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O OOO Ou TiTiO O O O Ru O OOu O ORu ORu O O ORu O Ru O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O O Ru Ru O O ORu 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 3.209652 -0.033055 20.113432 ( 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 0.018263 0.111114 23.429502 ( 0.0000, 0.0000, 0.0000) 9 O 3.318891 0.046851 22.858450 ( 0.0000, 0.0000, 0.0000) 10 O 1.250682 1.517676 21.395402 ( 0.0000, 0.0000, 0.0000) 11 O 5.172204 1.512247 21.397424 ( 0.0000, 0.0000, 0.0000) 12 O 0.249610 0.101445 25.968326 ( 0.0000, 0.0000, 0.0000) 13 O 4.501854 1.656955 24.944905 ( 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 3.197230 3.042238 20.129814 ( 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 0.045737 3.156888 23.419337 ( 0.0000, 0.0000, 0.0000) 23 O 3.249687 3.058134 22.449384 ( 0.0000, 0.0000, 0.0000) 24 O 1.221787 4.615372 21.348328 ( 0.0000, 0.0000, 0.0000) 25 O 5.140831 4.622131 21.336454 ( 0.0000, 0.0000, 0.0000) 26 O 0.187436 3.330798 25.766779 ( 0.0000, 0.0000, 0.0000) 27 O 4.481556 4.682426 24.869894 ( 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 3.192338 6.243924 20.168629 ( 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 0.003141 6.085645 23.304673 ( 0.0000, 0.0000, 0.0000) 37 O 3.176555 6.172046 22.651763 ( 0.0000, 0.0000, 0.0000) 38 O 1.248775 7.767711 21.415226 ( 0.0000, 0.0000, 0.0000) 39 O 5.152514 7.773018 21.454542 ( 0.0000, 0.0000, 0.0000) 40 O -0.222609 6.312665 25.895615 ( 0.0000, 0.0000, 0.0000) 41 O 4.523168 7.943988 24.815407 ( 0.0000, 0.0000, 0.0000) 42 O 2.004528 7.904149 24.562730 ( 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 0.009916 -0.013365 21.466187 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.218388 1.458025 21.442765 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.265252 0.160921 24.966142 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071797 1.665171 24.734107 ( 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 -0.005880 3.072244 21.444460 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.178706 4.600127 21.336822 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.025156 4.861450 24.775492 ( 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 -0.007867 6.192306 21.397233 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204372 7.836672 21.458186 ( 0.0000, 0.0000, 0.0000) 67 O 3.090225 -0.133544 26.608366 ( 0.0000, 0.0000, 0.0000) 68 O 2.024379 1.700191 24.793922 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.226392 6.441758 24.514188 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.226340 3.237389 25.424687 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.083582 7.987343 24.962936 ( 0.0000, 0.0000, 0.0000) 72 O 3.390419 2.914185 27.004931 ( 0.0000, 0.0000, 0.0000) 73 O 2.297363 5.308517 25.539248 ( 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 07:29:56 -1.97 +inf -536.172445 3 1 iter: 2 07:30:57 -2.06 -2.43 -553.705425 4 1 iter: 3 07:31:57 -2.41 -1.52 -536.172770 4 1 iter: 4 07:32:53 -2.84 -2.46 -535.978629 3 1 iter: 5 07:33:49 -3.47 -2.87 -535.968809 3 1 iter: 6 07:34:44 -3.80 -3.11 -535.964595 3 1 iter: 7 07:35:40 -4.23 -3.11 -535.967110 3 1 iter: 8 07:36:36 -4.04 -3.03 -535.957304 3 1 iter: 9 07:37:31 -4.40 -3.32 -535.957056 2 1 iter: 10 07:38:27 -4.66 -3.42 -535.956060 3 1 iter: 11 07:39:22 -4.57 -3.40 -535.957419 3 1 iter: 12 07:40:18 -5.05 -3.49 -535.955437 3 1 iter: 13 07:41:13 -5.09 -3.76 -535.956080 2 1 iter: 14 07:42:09 -5.60 -3.70 -535.956191 3 1 iter: 15 07:43:04 -5.70 -3.71 -535.955899 3 1 iter: 16 07:44:00 -6.02 -3.85 -535.955382 2 1 iter: 17 07:44:55 -6.21 -4.09 -535.955708 2 1 iter: 18 07:45:50 -6.15 -4.04 -535.955478 2 1 iter: 19 07:46:46 -6.41 -4.29 -535.955530 2 1 iter: 20 07:47:41 -6.17 -4.27 -535.955564 2 1 iter: 21 07:48:36 -6.57 -4.06 -535.955561 2 1 iter: 22 07:49:32 -6.71 -4.29 -535.955372 2 1 iter: 23 07:50:27 -6.89 -4.37 -535.955499 2 1 iter: 24 07:51:22 -7.04 -4.56 -535.955445 2 1 iter: 25 07:52:17 -6.99 -4.47 -535.955478 2 1 iter: 26 07:53:13 -6.98 -4.72 -535.955474 2 1 iter: 27 07:54:08 -6.87 -4.69 -535.955540 2 1 iter: 28 07:55:03 -7.39 -4.48 -535.955477 2 1 iter: 29 07:55:59 -7.90 -5.11 -535.955530 2 1 Converged after 29 iterations. Dipole moment: (-65.871373, -56.566082, -0.541527) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.293243 Potential: -592.241241 External: +0.000000 XC: -397.226574 Entropy (-ST): -1.604939 Local: +25.021511 -------------------------- Free energy: -536.757999 Extrapolated: -535.955530 Dipole-layer corrected work functions: 5.684972, 7.327917 eV Fermi level: -6.50644 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.60618 0.48702 0 335 -6.53565 0.38166 0 336 -6.50860 0.33692 0 337 -6.45349 0.24708 1 334 -6.61348 0.49644 1 335 -6.52563 0.36521 1 336 -6.49601 0.31596 1 337 -6.47143 0.27557 No gap Forces in eV/Ang: 0 O -0.00597 0.02167 -0.36635 1 O -0.00458 0.00430 0.53089 2 O -0.45172 -0.00979 -0.65684 3 O 0.45341 -0.00778 -0.65690 4 O -0.01069 0.11451 0.17126 5 O -0.00222 -0.16699 0.57237 6 O 0.03720 -0.00974 -0.10319 7 O -0.04740 -0.02840 -0.10493 8 O -0.02533 0.10193 -0.05453 9 O -0.36776 0.12480 -0.59599 10 O -0.06132 0.09512 0.26286 11 O 0.08765 0.11661 0.17595 12 O -0.56263 0.19683 0.41037 13 O 0.21566 -0.16042 -0.33010 14 O -0.00305 -0.02457 -0.29802 15 O 0.00453 0.03127 0.47970 16 O -0.45026 0.00979 -0.64957 17 O 0.45449 0.00761 -0.64888 18 O -0.05219 0.12123 0.15576 19 O -0.02019 -0.23894 0.20365 20 O -0.07755 0.01670 0.03059 21 O 0.06201 0.02462 0.02512 22 O 0.01548 0.13770 -0.16798 23 O -0.28155 0.17089 0.38373 24 O 0.23709 0.17006 0.10635 25 O 0.04976 0.14475 0.20305 26 O 0.01188 -0.32645 -0.11309 27 O 0.26691 0.57430 -0.96883 28 O 0.00473 -0.04489 -0.35638 29 O -0.00580 -0.02973 0.45976 30 O -0.44751 -0.00216 -0.66943 31 O 0.44855 -0.00135 -0.66772 32 O -0.02506 -0.05108 0.10281 33 O -0.06763 0.10746 0.12818 34 O 0.06878 -0.08284 -0.14379 35 O -0.07025 -0.05605 -0.13392 36 O 0.06771 -0.07136 0.43377 37 O 0.00689 -0.05642 -0.02513 38 O -0.06430 -0.01032 0.29158 39 O 0.13143 -0.04513 0.04240 40 O 0.80195 0.33868 0.40625 41 O -0.09880 -0.64685 -0.45283 42 O -0.25272 -0.39710 0.08998 43 O -0.00198 -0.01213 1.47831 44 O 0.00565 -0.00292 1.41001 45 O -0.00486 0.01846 1.41552 46 Ru -0.00061 0.00016 1.65752 47 Ru -0.00344 0.09248 -2.43576 48 Ru 0.01049 -0.12111 -0.33973 49 Ru 0.00369 0.04153 -0.22812 50 Ru 0.00073 0.01865 -0.07471 51 Ru 0.01262 0.22354 0.24493 52 Ru -0.08294 -0.00049 0.00738 53 Ru 0.17044 -0.16894 -0.34487 54 Ru 0.00345 -0.00320 1.62779 55 Ru -0.00815 -0.03953 -2.36192 56 Ru -0.00096 -0.21699 -0.26158 57 Ru 0.00267 -0.06867 -0.34508 58 Ru 0.10921 0.20732 -0.10461 59 Ru 0.21922 -0.00797 0.39135 60 Ru 0.34380 0.09343 0.27328 61 Ru -0.00465 0.00259 1.63753 62 Ru 0.00754 -0.04762 -2.41353 63 Ru 0.02538 0.28951 0.21547 64 Ru 0.02273 0.10345 -0.29827 65 Ru 0.15136 -0.09216 0.15075 66 Ru 0.08565 -0.10027 -0.04075 67 O -0.02285 0.39323 0.19933 68 O 0.22887 -0.23087 -0.23430 69 Ti 0.34117 -0.54647 0.36931 70 Ti -0.34322 0.76882 0.47793 71 Ti -0.20392 0.18646 0.32824 72 O -0.01395 0.18522 0.52618 73 O -1.10274 -1.10613 -0.96156 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O OOO Ou TiTiO O O O Ru O OOu O ORu ORu O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.209409 -0.030529 20.117321 ( 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 0.017664 0.113499 23.428221 ( 0.0000, 0.0000, 0.0000) 9 O 3.310813 0.049730 22.844804 ( 0.0000, 0.0000, 0.0000) 10 O 1.249167 1.519737 21.401415 ( 0.0000, 0.0000, 0.0000) 11 O 5.174202 1.514669 21.401434 ( 0.0000, 0.0000, 0.0000) 12 O 0.237289 0.105644 25.977319 ( 0.0000, 0.0000, 0.0000) 13 O 4.507582 1.653249 24.937267 ( 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 3.195998 3.044973 20.132961 ( 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 0.045906 3.159944 23.415577 ( 0.0000, 0.0000, 0.0000) 23 O 3.243467 3.062156 22.457760 ( 0.0000, 0.0000, 0.0000) 24 O 1.227024 4.619350 21.350723 ( 0.0000, 0.0000, 0.0000) 25 O 5.141845 4.625529 21.340970 ( 0.0000, 0.0000, 0.0000) 26 O 0.187703 3.323435 25.764138 ( 0.0000, 0.0000, 0.0000) 27 O 4.488799 4.695075 24.848206 ( 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 3.191656 6.242997 20.170943 ( 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 0.004428 6.083909 23.314757 ( 0.0000, 0.0000, 0.0000) 37 O 3.176601 6.170410 22.649779 ( 0.0000, 0.0000, 0.0000) 38 O 1.247135 7.767533 21.421827 ( 0.0000, 0.0000, 0.0000) 39 O 5.155408 7.772149 21.455552 ( 0.0000, 0.0000, 0.0000) 40 O -0.204661 6.320423 25.904184 ( 0.0000, 0.0000, 0.0000) 41 O 4.521733 7.929059 24.805503 ( 0.0000, 0.0000, 0.0000) 42 O 1.998173 7.895544 24.564425 ( 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 0.009828 -0.013040 21.464383 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.218854 1.462913 21.448349 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.262853 0.161298 24.967880 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.076003 1.661276 24.726722 ( 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 -0.003540 3.076959 21.441817 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183835 4.599156 21.345915 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.018717 4.863199 24.781719 ( 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 -0.004493 6.189799 21.399865 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.206536 7.834623 21.457264 ( 0.0000, 0.0000, 0.0000) 67 O 3.089693 -0.124552 26.611867 ( 0.0000, 0.0000, 0.0000) 68 O 2.028825 1.694636 24.788430 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.234546 6.429938 24.524012 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.219229 3.253272 25.440942 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.078756 7.991640 24.970492 ( 0.0000, 0.0000, 0.0000) 72 O 3.389459 2.919137 27.010744 ( 0.0000, 0.0000, 0.0000) 73 O 2.273170 5.284852 25.517925 ( 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 07:58:09 -1.82 +inf -536.246849 4 1 iter: 2 07:59:02 -2.57 -2.78 -537.115763 3 1 iter: 3 07:59:55 -2.96 -2.14 -536.454080 3 1 iter: 4 08:00:50 -3.45 -2.37 -536.239398 3 1 iter: 5 08:01:50 -3.91 -2.85 -536.212651 3 1 iter: 6 08:02:51 -4.23 -3.15 -536.208324 3 1 iter: 7 08:03:52 -4.10 -3.19 -536.202026 3 1 iter: 8 08:04:52 -4.37 -3.23 -536.201754 3 1 iter: 9 08:05:52 -4.39 -3.35 -536.210511 3 1 iter: 10 08:06:53 -4.48 -3.06 -536.200167 3 1 iter: 11 08:07:53 -4.68 -3.47 -536.201823 2 1 iter: 12 08:08:53 -4.79 -3.47 -536.200670 3 1 iter: 13 08:09:53 -5.31 -3.62 -536.200095 3 1 iter: 14 08:10:53 -5.63 -3.83 -536.200378 3 1 iter: 15 08:11:53 -5.80 -3.95 -536.200262 2 1 iter: 16 08:12:53 -5.88 -3.98 -536.200071 2 1 iter: 17 08:13:53 -6.03 -3.89 -536.200328 2 1 iter: 18 08:14:53 -6.29 -4.10 -536.200171 2 1 iter: 19 08:15:54 -6.38 -4.05 -536.200180 2 1 iter: 20 08:16:53 -6.52 -4.12 -536.200326 3 1 iter: 21 08:17:54 -6.26 -4.30 -536.200238 2 1 iter: 22 08:18:54 -6.63 -4.53 -536.200230 2 1 iter: 23 08:19:54 -6.79 -4.54 -536.200313 2 1 iter: 24 08:20:55 -7.19 -4.52 -536.200208 2 1 iter: 25 08:21:55 -7.58 -4.58 -536.200215 2 1 Converged after 25 iterations. Dipole moment: (-66.928270, -57.809829, -0.526481) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.189391 Potential: -590.647354 External: +0.000000 XC: -396.958061 Entropy (-ST): -1.604213 Local: +25.017915 -------------------------- Free energy: -537.002322 Extrapolated: -536.200215 Dipole-layer corrected work functions: 5.685157, 7.282457 eV Fermi level: -6.48381 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.58395 0.48756 0 335 -6.51179 0.37967 0 336 -6.48587 0.33678 0 337 -6.43068 0.24681 1 334 -6.59091 0.49653 1 335 -6.50317 0.36550 1 336 -6.47449 0.31781 1 337 -6.44787 0.27408 No gap Forces in eV/Ang: 0 O -0.00531 0.01967 -0.36569 1 O -0.00416 0.00058 0.53465 2 O -0.45189 -0.00962 -0.65705 3 O 0.45317 -0.00747 -0.65711 4 O -0.00246 0.08902 0.14256 5 O 0.00019 -0.16159 0.57784 6 O 0.03341 -0.00773 -0.10163 7 O -0.04267 -0.02641 -0.10198 8 O -0.01132 0.06065 -0.04043 9 O -0.28652 0.06186 -0.39352 10 O -0.02818 0.09653 0.21563 11 O 0.06763 0.13851 0.14787 12 O -0.53029 0.24184 0.36693 13 O 0.06695 -0.09233 -0.26788 14 O -0.00329 -0.02261 -0.29783 15 O 0.00526 0.02992 0.48468 16 O -0.45052 0.00963 -0.65022 17 O 0.45435 0.00743 -0.64932 18 O -0.02515 0.08447 0.16225 19 O -0.01442 -0.22154 0.20524 20 O -0.07732 0.01706 0.02975 21 O 0.06272 0.02406 0.02267 22 O 0.04509 0.11788 -0.14160 23 O -0.24136 0.12738 0.35897 24 O 0.20497 0.11790 0.09881 25 O 0.05518 0.10770 0.19102 26 O 0.00220 -0.27775 -0.08970 27 O 0.01474 0.47126 -0.77487 28 O 0.00434 -0.04137 -0.35645 29 O -0.00340 -0.02972 0.46089 30 O -0.44791 -0.00228 -0.66951 31 O 0.44891 -0.00149 -0.66829 32 O 0.00179 -0.06929 0.07615 33 O -0.05667 0.10349 0.17073 34 O 0.06365 -0.07929 -0.13859 35 O -0.06436 -0.05425 -0.13010 36 O 0.10477 -0.07080 0.30933 37 O 0.02813 0.00788 0.17531 38 O -0.00188 -0.01525 0.22021 39 O 0.10188 -0.05599 0.02875 40 O 0.73025 0.24254 0.38834 41 O -0.18193 -0.49237 -0.35341 42 O -0.12784 -0.38114 0.13944 43 O -0.00125 -0.01283 1.47680 44 O 0.00478 -0.00301 1.40967 45 O -0.00422 0.01724 1.41573 46 Ru -0.00044 -0.00036 1.65620 47 Ru -0.00232 0.09171 -2.43601 48 Ru 0.00797 -0.10571 -0.28804 49 Ru 0.00352 0.03772 -0.23662 50 Ru 0.01735 0.03019 -0.03335 51 Ru -0.02190 0.21186 0.16037 52 Ru -0.00467 -0.10420 -0.06988 53 Ru 0.06758 -0.09533 -0.29418 54 Ru 0.00341 -0.00286 1.62655 55 Ru -0.00763 -0.03955 -2.36216 56 Ru -0.00564 -0.20454 -0.22334 57 Ru 0.00285 -0.06486 -0.35061 58 Ru 0.10215 0.15461 -0.02576 59 Ru 0.13504 0.10639 0.26474 60 Ru 0.50761 0.11861 0.22727 61 Ru -0.00433 0.00269 1.63695 62 Ru 0.00601 -0.04499 -2.41253 63 Ru 0.01722 0.28153 0.24713 64 Ru 0.01961 0.09684 -0.29763 65 Ru 0.11811 -0.01061 0.23106 66 Ru 0.03201 -0.10787 -0.03903 67 O -0.00775 0.31855 0.17053 68 O 0.26449 -0.11232 -0.15778 69 Ti 0.21101 -0.49646 0.07065 70 Ti -0.33651 0.73719 0.02009 71 Ti -0.11604 0.13961 0.24967 72 O 0.02325 0.14662 0.75161 73 O -0.99193 -1.13584 -0.91437 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O OOO Ou TiTiO O O O Ru O OOu O ORu ORu O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.209268 -0.028278 20.120957 ( 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 0.017228 0.115425 23.427076 ( 0.0000, 0.0000, 0.0000) 9 O 3.303617 0.051870 22.833395 ( 0.0000, 0.0000, 0.0000) 10 O 1.248019 1.521866 21.407007 ( 0.0000, 0.0000, 0.0000) 11 O 5.176000 1.517418 21.405206 ( 0.0000, 0.0000, 0.0000) 12 O 0.225088 0.110529 25.985959 ( 0.0000, 0.0000, 0.0000) 13 O 4.511689 1.650320 24.930175 ( 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 3.195077 3.047303 20.136213 ( 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 0.046438 3.162821 23.412055 ( 0.0000, 0.0000, 0.0000) 23 O 3.237617 3.065760 22.466012 ( 0.0000, 0.0000, 0.0000) 24 O 1.231973 4.622788 21.353093 ( 0.0000, 0.0000, 0.0000) 25 O 5.142940 4.628568 21.345456 ( 0.0000, 0.0000, 0.0000) 26 O 0.187847 3.316490 25.761706 ( 0.0000, 0.0000, 0.0000) 27 O 4.493160 4.706678 24.828466 ( 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 3.191287 6.241846 20.172971 ( 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 0.006201 6.082094 23.323561 ( 0.0000, 0.0000, 0.0000) 37 O 3.176909 6.169504 22.650108 ( 0.0000, 0.0000, 0.0000) 38 O 1.246239 7.767296 21.427686 ( 0.0000, 0.0000, 0.0000) 39 O 5.157982 7.771140 21.456423 ( 0.0000, 0.0000, 0.0000) 40 O -0.187130 6.327165 25.912655 ( 0.0000, 0.0000, 0.0000) 41 O 4.519312 7.915649 24.796687 ( 0.0000, 0.0000, 0.0000) 42 O 1.993144 7.886955 24.566765 ( 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 0.009937 -0.012570 21.463050 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.218912 1.467768 21.452989 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.261310 0.160379 24.968991 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.079041 1.658227 24.719869 ( 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 -0.001247 3.081126 21.440087 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188039 4.599514 21.353656 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.010163 4.865262 24.787541 ( 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 -0.001467 6.188213 21.403488 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.208101 7.832454 21.456334 ( 0.0000, 0.0000, 0.0000) 67 O 3.089344 -0.116246 26.614866 ( 0.0000, 0.0000, 0.0000) 68 O 2.033731 1.690417 24.783744 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.241315 6.418524 24.530472 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.212123 3.268912 25.452805 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.074905 7.995466 24.977271 ( 0.0000, 0.0000, 0.0000) 72 O 3.388822 2.923905 27.018404 ( 0.0000, 0.0000, 0.0000) 73 O 2.249840 5.260312 25.496630 ( 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 08:24:20 -1.89 +inf -536.533096 4 1 iter: 2 08:25:21 -2.27 -2.57 -543.857995 3 1 iter: 3 08:26:22 -2.51 -1.70 -536.547470 3 1 iter: 4 08:27:22 -3.19 -2.49 -536.456676 3 1 iter: 5 08:28:22 -3.94 -2.74 -536.414123 3 1 iter: 6 08:29:22 -4.19 -3.10 -536.407229 2 1 iter: 7 08:30:22 -4.19 -3.20 -536.401105 3 1 iter: 8 08:31:23 -4.26 -3.33 -536.399900 2 1 iter: 9 08:32:23 -4.47 -3.41 -536.399666 2 1 iter: 10 08:33:23 -4.53 -3.32 -536.409606 3 1 iter: 11 08:34:24 -4.61 -3.08 -536.399171 3 1 iter: 12 08:35:23 -4.83 -3.56 -536.400985 3 1 iter: 13 08:36:23 -5.18 -3.42 -536.398530 3 1 iter: 14 08:37:24 -5.55 -3.85 -536.398810 2 1 iter: 15 08:38:24 -5.74 -3.92 -536.398602 2 1 iter: 16 08:39:23 -6.05 -3.75 -536.398744 2 1 iter: 17 08:40:24 -6.12 -3.99 -536.398563 2 1 iter: 18 08:41:24 -6.16 -4.02 -536.398736 3 1 iter: 19 08:42:23 -6.17 -3.93 -536.398474 3 1 iter: 20 08:43:24 -6.20 -4.15 -536.398795 2 1 iter: 21 08:44:24 -6.31 -4.16 -536.398586 2 1 iter: 22 08:45:24 -6.48 -4.34 -536.398727 2 1 iter: 23 08:46:25 -6.63 -4.45 -536.398707 2 1 iter: 24 08:47:25 -6.82 -4.34 -536.398709 2 1 iter: 25 08:48:26 -7.00 -4.69 -536.398679 2 1 iter: 26 08:49:26 -7.30 -4.61 -536.398772 2 1 iter: 27 08:50:22 -7.55 -4.44 -536.398659 2 1 Converged after 27 iterations. Dipole moment: (-68.194785, -58.914388, -0.517643) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +424.846767 Potential: -588.861162 External: +0.000000 XC: -396.599963 Entropy (-ST): -1.603735 Local: +25.017567 -------------------------- Free energy: -537.200526 Extrapolated: -536.398659 Dipole-layer corrected work functions: 5.685382, 7.255865 eV Fermi level: -6.47062 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57110 0.48800 0 335 -6.49846 0.37943 0 336 -6.47278 0.33693 0 337 -6.41703 0.24608 1 334 -6.57753 0.49627 1 335 -6.49017 0.36581 1 336 -6.46250 0.31981 1 337 -6.43389 0.27278 No gap Forces in eV/Ang: 0 O -0.00476 0.01819 -0.36586 1 O -0.00395 -0.00225 0.53695 2 O -0.45165 -0.00953 -0.65746 3 O 0.45258 -0.00729 -0.65753 4 O 0.00646 0.06446 0.11832 5 O 0.00323 -0.15515 0.58405 6 O 0.02952 -0.00604 -0.09920 7 O -0.03779 -0.02498 -0.09820 8 O -0.00033 0.01714 -0.02602 9 O -0.25602 -0.01422 -0.27136 10 O -0.00894 0.09517 0.19197 11 O 0.04883 0.15957 0.12910 12 O -0.45278 0.23076 0.28940 13 O -0.03485 -0.05306 -0.19701 14 O -0.00351 -0.02062 -0.29787 15 O 0.00565 0.02810 0.48933 16 O -0.45041 0.00942 -0.65126 17 O 0.45379 0.00721 -0.65015 18 O -0.00199 0.05496 0.14757 19 O -0.00898 -0.20581 0.20798 20 O -0.07640 0.01688 0.02906 21 O 0.06266 0.02321 0.02042 22 O 0.06886 0.09667 -0.11584 23 O -0.19114 0.10194 0.34633 24 O 0.18873 0.10261 0.09846 25 O 0.06097 0.08512 0.17986 26 O -0.02612 -0.24333 -0.07903 27 O -0.17766 0.38332 -0.61167 28 O 0.00403 -0.03814 -0.35667 29 O -0.00156 -0.02958 0.46172 30 O -0.44776 -0.00219 -0.66985 31 O 0.44879 -0.00143 -0.66905 32 O 0.02258 -0.07506 0.04503 33 O -0.04616 0.10139 0.21726 34 O 0.05894 -0.07575 -0.13333 35 O -0.05908 -0.05209 -0.12563 36 O 0.13875 -0.04479 0.21815 37 O 0.04539 0.05755 0.28944 38 O 0.03777 -0.01827 0.16706 39 O 0.07133 -0.06079 0.02180 40 O 0.67255 0.18438 0.34055 41 O -0.20075 -0.32922 -0.28381 42 O -0.03811 -0.38144 0.18623 43 O -0.00062 -0.01316 1.47466 44 O 0.00397 -0.00315 1.40908 45 O -0.00369 0.01626 1.41597 46 Ru -0.00029 -0.00059 1.65519 47 Ru -0.00136 0.09013 -2.43609 48 Ru 0.00625 -0.09317 -0.23990 49 Ru 0.00309 0.03422 -0.24132 50 Ru 0.02745 0.03757 -0.00566 51 Ru -0.04131 0.21062 0.09427 52 Ru 0.04398 -0.15712 -0.12100 53 Ru -0.00737 -0.03120 -0.23697 54 Ru 0.00336 -0.00297 1.62550 55 Ru -0.00697 -0.03990 -2.36191 56 Ru -0.00859 -0.19360 -0.18441 57 Ru 0.00260 -0.06138 -0.35148 58 Ru 0.08958 0.11688 0.03056 59 Ru 0.07516 0.15780 0.16783 60 Ru 0.58349 0.10921 0.20139 61 Ru -0.00400 0.00294 1.63652 62 Ru 0.00460 -0.04142 -2.41170 63 Ru 0.01098 0.27325 0.27250 64 Ru 0.01691 0.08985 -0.29412 65 Ru 0.08826 0.03849 0.26729 66 Ru -0.00096 -0.10251 -0.03790 67 O 0.02048 0.29171 0.15497 68 O 0.26466 -0.04866 -0.10332 69 Ti 0.12370 -0.46953 -0.11222 70 Ti -0.27227 0.68922 -0.22516 71 Ti -0.04473 0.11836 0.20111 72 O 0.02601 0.15096 0.75857 73 O -0.88594 -1.10497 -0.89118 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O OOO Ou TiTiO O O O Ru O OOu O ORu ORu O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.209246 -0.026291 20.124385 ( 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 0.016926 0.116820 23.426087 ( 0.0000, 0.0000, 0.0000) 9 O 3.296585 0.053029 22.823234 ( 0.0000, 0.0000, 0.0000) 10 O 1.247084 1.524042 21.412479 ( 0.0000, 0.0000, 0.0000) 11 O 5.177602 1.520538 21.408855 ( 0.0000, 0.0000, 0.0000) 12 O 0.213582 0.115389 25.993792 ( 0.0000, 0.0000, 0.0000) 13 O 4.514605 1.647814 24.923812 ( 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 3.194440 3.049308 20.139342 ( 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 0.047302 3.165500 23.408770 ( 0.0000, 0.0000, 0.0000) 23 O 3.232273 3.069155 22.474360 ( 0.0000, 0.0000, 0.0000) 24 O 1.236868 4.626158 21.355542 ( 0.0000, 0.0000, 0.0000) 25 O 5.144147 4.631414 21.349938 ( 0.0000, 0.0000, 0.0000) 26 O 0.187597 3.309775 25.759327 ( 0.0000, 0.0000, 0.0000) 27 O 4.495116 4.717451 24.810299 ( 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 3.191183 6.240595 20.174637 ( 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 0.008487 6.080581 23.331441 ( 0.0000, 0.0000, 0.0000) 37 O 3.177458 6.169223 22.651897 ( 0.0000, 0.0000, 0.0000) 38 O 1.245838 7.767012 21.433021 ( 0.0000, 0.0000, 0.0000) 39 O 5.160218 7.770041 21.457234 ( 0.0000, 0.0000, 0.0000) 40 O -0.169796 6.333359 25.920705 ( 0.0000, 0.0000, 0.0000) 41 O 4.516626 7.904016 24.788537 ( 0.0000, 0.0000, 0.0000) 42 O 1.989126 7.878083 24.569810 ( 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 0.010180 -0.011990 21.462040 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.218722 1.472768 21.456886 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260340 0.158744 24.969545 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.081184 1.655950 24.713599 ( 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 0.000941 3.084923 21.439047 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191582 4.600517 21.360355 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000388 4.867228 24.793220 ( 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 0.001249 6.187209 21.407669 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.209288 7.830304 21.455387 ( 0.0000, 0.0000, 0.0000) 67 O 3.089378 -0.107996 26.617697 ( 0.0000, 0.0000, 0.0000) 68 O 2.038747 1.686887 24.779625 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.247159 6.407112 24.534773 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.205725 3.284328 25.462124 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.071885 7.999147 24.983635 ( 0.0000, 0.0000, 0.0000) 72 O 3.388145 2.928965 27.025945 ( 0.0000, 0.0000, 0.0000) 73 O 2.227214 5.235464 25.474936 ( 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 08:52:36 -1.94 +inf -536.666069 4 1 iter: 2 08:53:32 -2.40 -2.64 -541.342752 3 1 iter: 3 08:54:27 -2.65 -1.79 -536.745343 3 1 iter: 4 08:55:23 -3.27 -2.46 -536.613780 3 1 iter: 5 08:56:18 -4.04 -2.82 -536.581971 3 1 iter: 6 08:57:13 -4.27 -3.17 -536.576165 2 1 iter: 7 08:58:09 -4.19 -3.21 -536.569893 3 1 iter: 8 08:59:05 -4.32 -3.36 -536.569748 2 1 iter: 9 09:00:00 -4.46 -3.45 -536.570057 2 1 iter: 10 09:00:55 -4.58 -3.28 -536.576431 3 1 iter: 11 09:01:51 -4.80 -3.13 -536.569271 3 1 iter: 12 09:02:46 -4.78 -3.49 -536.569668 3 1 iter: 13 09:03:42 -5.25 -3.53 -536.568117 3 1 iter: 14 09:04:37 -5.56 -3.78 -536.568432 2 1 iter: 15 09:05:32 -5.70 -3.94 -536.568350 2 1 iter: 16 09:06:26 -6.10 -3.73 -536.568378 2 1 iter: 17 09:07:20 -6.11 -3.98 -536.568267 2 1 iter: 18 09:08:13 -6.18 -4.10 -536.568376 2 1 iter: 19 09:09:06 -6.14 -3.95 -536.568141 3 1 iter: 20 09:10:05 -6.34 -4.14 -536.568391 2 1 iter: 21 09:11:05 -6.44 -4.27 -536.568264 2 1 iter: 22 09:12:05 -6.45 -4.35 -536.568365 2 1 iter: 23 09:13:06 -6.61 -4.49 -536.568395 2 1 iter: 24 09:14:06 -6.84 -4.29 -536.568341 2 1 iter: 25 09:15:07 -7.21 -4.60 -536.568329 2 1 iter: 26 09:16:08 -7.58 -4.62 -536.568410 2 1 Converged after 26 iterations. Dipole moment: (-69.623737, -59.905368, -0.512848) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +422.580340 Potential: -587.132168 External: +0.000000 XC: -396.234509 Entropy (-ST): -1.603200 Local: +25.019527 -------------------------- Free energy: -537.370010 Extrapolated: -536.568410 Dipole-layer corrected work functions: 5.684574, 7.240511 eV Fermi level: -6.46254 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56382 0.48905 0 335 -6.49070 0.37996 0 336 -6.46512 0.33762 0 337 -6.40823 0.24497 1 334 -6.56968 0.49658 1 335 -6.48273 0.36687 1 336 -6.45611 0.32262 1 337 -6.42508 0.27162 No gap Forces in eV/Ang: 0 O -0.00428 0.01711 -0.36488 1 O -0.00385 -0.00461 0.53876 2 O -0.45165 -0.00936 -0.65637 3 O 0.45230 -0.00709 -0.65648 4 O 0.00858 0.04781 0.09975 5 O 0.00658 -0.14780 0.59165 6 O 0.02544 -0.00474 -0.09533 7 O -0.03272 -0.02402 -0.09296 8 O 0.00888 -0.01796 -0.01409 9 O -0.24223 -0.08628 -0.15569 10 O 0.00177 0.09053 0.15646 11 O 0.02681 0.16975 0.10635 12 O -0.41687 0.22185 0.22260 13 O -0.10988 -0.03703 -0.17288 14 O -0.00365 -0.01850 -0.29652 15 O 0.00577 0.02654 0.49396 16 O -0.45060 0.00934 -0.65089 17 O 0.45350 0.00712 -0.64959 18 O 0.01606 0.04427 0.14019 19 O -0.00347 -0.19067 0.21307 20 O -0.07558 0.01645 0.02940 21 O 0.06268 0.02222 0.01963 22 O 0.08871 0.07660 -0.09192 23 O -0.16089 0.09393 0.34404 24 O 0.15825 0.09371 0.08542 25 O 0.06546 0.06330 0.15612 26 O -0.06136 -0.20091 -0.06677 27 O -0.26777 0.33346 -0.41878 28 O 0.00384 -0.03522 -0.35587 29 O -0.00011 -0.02962 0.46233 30 O -0.44780 -0.00223 -0.66872 31 O 0.44889 -0.00151 -0.66831 32 O 0.03915 -0.07508 0.01638 33 O -0.03607 0.10038 0.26497 34 O 0.05420 -0.07233 -0.12710 35 O -0.05387 -0.04986 -0.11982 36 O 0.16861 -0.00498 0.12477 37 O 0.05964 0.09006 0.34513 38 O 0.06237 -0.01580 0.12468 39 O 0.04405 -0.05980 0.02025 40 O 0.55698 0.11978 0.35655 41 O -0.23127 -0.24069 -0.22737 42 O 0.03511 -0.34431 0.22631 43 O -0.00003 -0.01351 1.47479 44 O 0.00322 -0.00270 1.41095 45 O -0.00324 0.01515 1.41878 46 Ru -0.00018 -0.00092 1.65664 47 Ru -0.00057 0.08804 -2.42891 48 Ru 0.00526 -0.08343 -0.19233 49 Ru 0.00257 0.03138 -0.24248 50 Ru 0.03242 0.04324 0.01744 51 Ru -0.05009 0.20505 0.04346 52 Ru 0.07021 -0.18681 -0.13635 53 Ru -0.05845 0.01876 -0.18042 54 Ru 0.00329 -0.00276 1.62699 55 Ru -0.00618 -0.04018 -2.35514 56 Ru -0.01038 -0.18313 -0.14526 57 Ru 0.00228 -0.05801 -0.34868 58 Ru 0.07707 0.09043 0.07268 59 Ru 0.03452 0.17989 0.09566 60 Ru 0.58967 0.09525 0.18751 61 Ru -0.00368 0.00296 1.63877 62 Ru 0.00330 -0.03763 -2.40436 63 Ru 0.00599 0.26471 0.29574 64 Ru 0.01449 0.08222 -0.28763 65 Ru 0.06264 0.06913 0.28109 66 Ru -0.02372 -0.09007 -0.03592 67 O 0.06511 0.27483 0.12773 68 O 0.22627 0.00920 -0.05677 69 Ti 0.06698 -0.43998 -0.23261 70 Ti -0.20295 0.59648 -0.34013 71 Ti 0.01723 0.10013 0.16282 72 O 0.01804 0.20137 0.68824 73 O -0.82012 -1.10773 -0.89631 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O OOO Ou TiTiO O O O Ru O OOu O O Ru ORu O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.209250 -0.024509 20.127596 ( 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 0.016746 0.117749 23.425252 ( 0.0000, 0.0000, 0.0000) 9 O 3.289658 0.053213 22.814547 ( 0.0000, 0.0000, 0.0000) 10 O 1.246283 1.526177 21.417517 ( 0.0000, 0.0000, 0.0000) 11 O 5.178917 1.523830 21.412229 ( 0.0000, 0.0000, 0.0000) 12 O 0.202439 0.120175 26.000794 ( 0.0000, 0.0000, 0.0000) 13 O 4.516524 1.645494 24.917704 ( 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 3.194042 3.051193 20.142406 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.048449 3.167933 23.405779 ( 0.0000, 0.0000, 0.0000) 23 O 3.227282 3.072479 22.482769 ( 0.0000, 0.0000, 0.0000) 24 O 1.241394 4.629443 21.357835 ( 0.0000, 0.0000, 0.0000) 25 O 5.145428 4.633989 21.354138 ( 0.0000, 0.0000, 0.0000) 26 O 0.186858 3.303574 25.757092 ( 0.0000, 0.0000, 0.0000) 27 O 4.495875 4.727668 24.794593 ( 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 3.191304 6.239330 20.175927 ( 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 0.011208 6.079605 23.338120 ( 0.0000, 0.0000, 0.0000) 37 O 3.178208 6.169384 22.654462 ( 0.0000, 0.0000, 0.0000) 38 O 1.245766 7.766761 21.437835 ( 0.0000, 0.0000, 0.0000) 39 O 5.162105 7.768945 21.458033 ( 0.0000, 0.0000, 0.0000) 40 O -0.153882 6.338731 25.929080 ( 0.0000, 0.0000, 0.0000) 41 O 4.513487 7.893461 24.781066 ( 0.0000, 0.0000, 0.0000) 42 O 1.986071 7.869632 24.573437 ( 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 0.010493 -0.011326 21.461335 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.218412 1.477744 21.460133 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.259718 0.156691 24.969884 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.082653 1.654331 24.708034 ( 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 0.002981 3.088401 21.438571 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194609 4.601829 21.366140 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.009560 4.869024 24.798770 ( 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 0.003644 6.186612 21.412081 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210176 7.828303 21.454458 ( 0.0000, 0.0000, 0.0000) 67 O 3.090030 -0.099889 26.620195 ( 0.0000, 0.0000, 0.0000) 68 O 2.043284 1.684112 24.776102 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.252291 6.395979 24.537476 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.200210 3.298637 25.469944 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.069682 8.002617 24.989542 ( 0.0000, 0.0000, 0.0000) 72 O 3.387355 2.934772 27.032642 ( 0.0000, 0.0000, 0.0000) 73 O 2.205239 5.210304 25.452935 ( 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 09:18:34 -1.98 +inf -537.217955 3 1 iter: 2 09:19:33 -1.70 -2.23 -575.958614 3 1 iter: 3 09:20:34 -2.04 -1.34 -537.889306 4 1 iter: 4 09:21:34 -2.48 -2.11 -536.739402 4 1 iter: 5 09:22:34 -3.14 -2.98 -536.732426 3 1 iter: 6 09:23:34 -3.69 -3.04 -536.724480 3 1 iter: 7 09:24:35 -3.94 -3.15 -536.716840 3 1 iter: 8 09:25:34 -4.14 -3.28 -536.715197 3 1 iter: 9 09:26:35 -4.22 -3.26 -536.715695 2 1 iter: 10 09:27:36 -4.51 -3.17 -536.720548 3 1 iter: 11 09:28:35 -4.78 -3.09 -536.713243 3 1 iter: 12 09:29:36 -4.87 -3.39 -536.712240 3 1 iter: 13 09:30:36 -4.87 -3.41 -536.711144 3 1 iter: 14 09:31:36 -5.01 -3.69 -536.710833 2 1 iter: 15 09:32:37 -5.20 -3.81 -536.711047 2 1 iter: 16 09:33:38 -5.74 -3.58 -536.711252 2 1 iter: 17 09:34:38 -5.74 -3.72 -536.710991 3 1 iter: 18 09:35:39 -6.00 -3.76 -536.710494 3 1 iter: 19 09:36:39 -6.02 -3.93 -536.710739 3 1 iter: 20 09:37:39 -6.06 -4.02 -536.710696 2 1 iter: 21 09:38:40 -6.26 -4.10 -536.710691 2 1 iter: 22 09:39:40 -5.97 -4.23 -536.711658 2 1 iter: 23 09:40:40 -6.22 -3.73 -536.710722 2 1 iter: 24 09:41:41 -6.60 -4.29 -536.710761 2 1 iter: 25 09:42:40 -7.08 -4.21 -536.710797 2 1 iter: 26 09:43:37 -7.09 -4.42 -536.710748 2 1 iter: 27 09:44:33 -7.13 -4.50 -536.710758 2 1 iter: 28 09:45:28 -7.35 -4.42 -536.710736 2 1 iter: 29 09:46:24 -6.88 -4.62 -536.710609 2 1 iter: 30 09:47:19 -7.41 -4.35 -536.710691 2 1 Converged after 30 iterations. Dipole moment: (-71.112168, -60.792831, -0.509181) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +420.518133 Potential: -585.564023 External: +0.000000 XC: -395.896088 Entropy (-ST): -1.603165 Local: +25.032869 -------------------------- Free energy: -537.512274 Extrapolated: -536.710691 Dipole-layer corrected work functions: 5.685135, 7.229945 eV Fermi level: -6.45754 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55881 0.48903 0 335 -6.48659 0.38141 0 336 -6.46046 0.33819 0 337 -6.40249 0.24383 1 334 -6.56420 0.49597 1 335 -6.47795 0.36723 1 336 -6.45224 0.32451 1 337 -6.41966 0.27095 No gap Forces in eV/Ang: 0 O -0.00379 0.01629 -0.36485 1 O -0.00378 -0.00648 0.53958 2 O -0.45258 -0.00914 -0.65687 3 O 0.45300 -0.00686 -0.65703 4 O 0.00761 0.03477 0.08583 5 O 0.00980 -0.14062 0.59885 6 O 0.02156 -0.00375 -0.09230 7 O -0.02789 -0.02335 -0.08853 8 O 0.01685 -0.05119 0.00091 9 O -0.22503 -0.12455 -0.05970 10 O 0.00982 0.08391 0.10658 11 O -0.00370 0.16602 0.07896 12 O -0.36116 0.20988 0.12348 13 O -0.15362 -0.02755 -0.19856 14 O -0.00380 -0.01643 -0.29611 15 O 0.00562 0.02499 0.49725 16 O -0.45173 0.00930 -0.65206 17 O 0.45413 0.00709 -0.65060 18 O 0.03153 0.04493 0.13420 19 O 0.00155 -0.17674 0.21927 20 O -0.07410 0.01580 0.02830 21 O 0.06210 0.02106 0.01776 22 O 0.10041 0.06252 -0.06557 23 O -0.10866 0.04479 0.29413 24 O 0.12357 0.07179 0.05834 25 O 0.06076 0.03006 0.11628 26 O -0.09207 -0.14009 -0.04414 27 O -0.31380 0.28753 -0.24854 28 O 0.00374 -0.03260 -0.35603 29 O 0.00098 -0.02962 0.46166 30 O -0.44869 -0.00235 -0.66917 31 O 0.44988 -0.00168 -0.66911 32 O 0.05221 -0.07132 -0.00984 33 O -0.02723 0.10034 0.31099 34 O 0.04966 -0.06885 -0.12256 35 O -0.04893 -0.04749 -0.11536 36 O 0.19245 0.01595 0.05081 37 O 0.07013 0.11276 0.36294 38 O 0.07745 -0.01047 0.09685 39 O 0.01785 -0.05151 0.02042 40 O 0.46148 0.03455 0.29613 41 O -0.21275 -0.14987 -0.16073 42 O 0.10058 -0.25297 0.24900 43 O 0.00050 -0.01364 1.46939 44 O 0.00253 -0.00215 1.40735 45 O -0.00284 0.01399 1.41627 46 Ru -0.00011 -0.00124 1.65692 47 Ru 0.00007 0.08589 -2.43132 48 Ru 0.00463 -0.07579 -0.15186 49 Ru 0.00199 0.02872 -0.24467 50 Ru 0.03286 0.04708 0.03311 51 Ru -0.05468 0.20739 0.00383 52 Ru 0.07796 -0.19513 -0.14531 53 Ru -0.09614 0.05380 -0.12813 54 Ru 0.00322 -0.00247 1.62735 55 Ru -0.00535 -0.04039 -2.35809 56 Ru -0.01120 -0.17291 -0.11277 57 Ru 0.00198 -0.05496 -0.34622 58 Ru 0.06611 0.07239 0.09986 59 Ru 0.00782 0.18658 0.04134 60 Ru 0.56850 0.09142 0.18174 61 Ru -0.00337 0.00292 1.63982 62 Ru 0.00206 -0.03404 -2.40669 63 Ru 0.00214 0.25587 0.31176 64 Ru 0.01236 0.07463 -0.28304 65 Ru 0.04245 0.08783 0.27700 66 Ru -0.03882 -0.08372 -0.03454 67 O 0.10553 0.20467 0.09809 68 O 0.18584 0.06964 -0.00451 69 Ti 0.01364 -0.40239 -0.32087 70 Ti -0.12026 0.43328 -0.43494 71 Ti 0.06581 0.08513 0.14766 72 O 0.03365 0.24844 0.60470 73 O -0.67851 -1.03904 -0.84007 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O OOO Ou TiTiO O O O Ru O OOu O Ru ORu O O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.209247 -0.022842 20.130755 ( 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 0.016691 0.118179 23.424616 ( 0.0000, 0.0000, 0.0000) 9 O 3.282626 0.052754 22.806989 ( 0.0000, 0.0000, 0.0000) 10 O 1.245590 1.528337 21.422039 ( 0.0000, 0.0000, 0.0000) 11 O 5.179818 1.527283 21.415350 ( 0.0000, 0.0000, 0.0000) 12 O 0.191532 0.125080 26.006632 ( 0.0000, 0.0000, 0.0000) 13 O 4.517722 1.643234 24.910906 ( 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 3.193885 3.053172 20.145576 ( 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 0.049875 3.170274 23.403042 ( 0.0000, 0.0000, 0.0000) 23 O 3.222838 3.075197 22.490894 ( 0.0000, 0.0000, 0.0000) 24 O 1.245629 4.632543 21.359835 ( 0.0000, 0.0000, 0.0000) 25 O 5.146722 4.636166 21.357956 ( 0.0000, 0.0000, 0.0000) 26 O 0.185584 3.297992 25.755098 ( 0.0000, 0.0000, 0.0000) 27 O 4.495719 4.737709 24.780755 ( 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 3.191661 6.238028 20.176863 ( 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 0.014499 6.078918 23.343933 ( 0.0000, 0.0000, 0.0000) 37 O 3.179186 6.169973 22.657661 ( 0.0000, 0.0000, 0.0000) 38 O 1.245975 7.766572 21.442444 ( 0.0000, 0.0000, 0.0000) 39 O 5.163675 7.767899 21.458870 ( 0.0000, 0.0000, 0.0000) 40 O -0.138581 6.343023 25.937021 ( 0.0000, 0.0000, 0.0000) 41 O 4.510362 7.883847 24.774242 ( 0.0000, 0.0000, 0.0000) 42 O 1.983981 7.862099 24.577685 ( 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 0.010847 -0.010551 21.460867 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217980 1.483048 21.462890 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.259262 0.154307 24.969956 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.083532 1.653220 24.702978 ( 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 0.004969 3.091763 21.438560 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197330 4.603434 21.371312 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.019927 4.870892 24.804519 ( 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 0.005842 6.186348 21.416778 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210834 7.826270 21.453498 ( 0.0000, 0.0000, 0.0000) 67 O 3.091366 -0.092448 26.622424 ( 0.0000, 0.0000, 0.0000) 68 O 2.047511 1.682208 24.773249 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.256780 6.384786 24.538686 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195647 3.311298 25.476126 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.068183 8.006023 24.995495 ( 0.0000, 0.0000, 0.0000) 72 O 3.386817 2.941587 27.038904 ( 0.0000, 0.0000, 0.0000) 73 O 2.184229 5.184671 25.430539 ( 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 09:49:33 -2.02 +inf -536.882009 3 1 iter: 2 09:50:28 -2.57 -2.75 -539.681657 3 1 iter: 3 09:51:23 -2.88 -1.90 -536.900299 3 1 iter: 4 09:52:17 -3.54 -2.65 -536.858399 3 1 iter: 5 09:53:10 -4.18 -2.94 -536.839948 3 1 iter: 6 09:54:03 -4.31 -3.24 -536.835063 3 1 iter: 7 09:54:59 -4.15 -3.24 -536.830082 3 1 iter: 8 09:55:59 -4.40 -3.38 -536.830902 3 1 iter: 9 09:57:00 -4.50 -3.45 -536.832984 3 1 iter: 10 09:58:01 -4.61 -3.22 -536.832052 3 1 iter: 11 09:59:01 -4.88 -3.34 -536.829686 3 1 iter: 12 10:00:02 -5.03 -3.82 -536.829836 3 1 iter: 13 10:01:03 -5.52 -3.65 -536.829255 3 1 iter: 14 10:02:03 -5.77 -3.91 -536.829698 3 1 iter: 15 10:03:04 -5.92 -3.97 -536.829423 2 1 iter: 16 10:04:04 -6.16 -3.87 -536.829490 2 1 iter: 17 10:05:04 -6.51 -4.13 -536.829484 2 1 iter: 18 10:06:05 -6.52 -4.21 -536.829494 2 1 iter: 19 10:07:05 -6.43 -3.98 -536.829473 2 1 iter: 20 10:08:05 -6.70 -4.25 -536.829558 2 1 iter: 21 10:09:06 -6.68 -4.41 -536.829464 2 1 iter: 22 10:10:06 -6.57 -4.53 -536.829524 2 1 iter: 23 10:11:06 -6.75 -4.63 -536.829573 2 1 iter: 24 10:12:07 -6.90 -4.37 -536.829456 2 1 iter: 25 10:13:08 -7.24 -4.43 -536.829490 2 1 iter: 26 10:14:07 -7.61 -4.74 -536.829530 2 1 Converged after 26 iterations. Dipole moment: (-72.687596, -61.564583, -0.505764) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +418.671836 Potential: -584.149913 External: +0.000000 XC: -395.600170 Entropy (-ST): -1.603141 Local: +25.050288 -------------------------- Free energy: -537.631100 Extrapolated: -536.829530 Dipole-layer corrected work functions: 5.685364, 7.219809 eV Fermi level: -6.45259 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55414 0.48940 0 335 -6.48256 0.38292 0 336 -6.45583 0.33873 0 337 -6.39649 0.24221 1 334 -6.55909 0.49576 1 335 -6.47367 0.36835 1 336 -6.44862 0.32672 1 337 -6.41435 0.27037 No gap Forces in eV/Ang: 0 O -0.00339 0.01594 -0.36661 1 O -0.00367 -0.00787 0.53971 2 O -0.45252 -0.00902 -0.65656 3 O 0.45276 -0.00678 -0.65676 4 O 0.00542 0.02821 0.07268 5 O 0.01272 -0.13376 0.60515 6 O 0.01749 -0.00304 -0.09075 7 O -0.02274 -0.02263 -0.08545 8 O 0.02503 -0.07780 0.01212 9 O -0.19033 -0.14162 0.00637 10 O 0.01574 0.07080 0.05116 11 O -0.03163 0.14740 0.05884 12 O -0.32988 0.17487 0.05580 13 O -0.16945 -0.02534 -0.22578 14 O -0.00402 -0.01441 -0.29743 15 O 0.00533 0.02313 0.50043 16 O -0.45198 0.00921 -0.65261 17 O 0.45391 0.00706 -0.65102 18 O 0.04324 0.05566 0.12106 19 O 0.00640 -0.16483 0.22453 20 O -0.07236 0.01538 0.02554 21 O 0.06148 0.02003 0.01494 22 O 0.11657 0.05720 -0.04829 23 O -0.07301 0.01814 0.23860 24 O 0.09945 0.04370 0.03588 25 O 0.05492 0.00300 0.08095 26 O -0.10878 -0.08418 -0.02420 27 O -0.33895 0.20036 -0.04591 28 O 0.00358 -0.03027 -0.35708 29 O 0.00183 -0.02931 0.46088 30 O -0.44857 -0.00228 -0.66890 31 O 0.44988 -0.00170 -0.66919 32 O 0.06113 -0.06636 -0.03235 33 O -0.01978 0.10230 0.35699 34 O 0.04537 -0.06531 -0.11969 35 O -0.04403 -0.04512 -0.11268 36 O 0.20966 0.01027 0.01070 37 O 0.07601 0.11972 0.35397 38 O 0.09193 -0.00143 0.08023 39 O -0.00448 -0.03889 0.02356 40 O 0.37714 -0.00319 0.29224 41 O -0.17498 -0.10103 -0.09359 42 O 0.14127 -0.17166 0.25753 43 O 0.00102 -0.01356 1.46701 44 O 0.00197 -0.00169 1.40700 45 O -0.00246 0.01296 1.41711 46 Ru -0.00007 -0.00142 1.65729 47 Ru 0.00057 0.08308 -2.42951 48 Ru 0.00436 -0.06997 -0.11308 49 Ru 0.00140 0.02601 -0.24579 50 Ru 0.02972 0.05100 0.04894 51 Ru -0.05880 0.18953 -0.01967 52 Ru 0.08078 -0.19103 -0.15643 53 Ru -0.11839 0.08391 -0.09151 54 Ru 0.00312 -0.00244 1.62783 55 Ru -0.00450 -0.04058 -2.35710 56 Ru -0.01173 -0.16270 -0.08108 57 Ru 0.00178 -0.05148 -0.34253 58 Ru 0.05770 0.05450 0.12339 59 Ru -0.01307 0.17971 0.01131 60 Ru 0.53507 0.07849 0.15320 61 Ru -0.00309 0.00301 1.64078 62 Ru 0.00093 -0.02996 -2.40511 63 Ru -0.00074 0.24624 0.32456 64 Ru 0.01024 0.06631 -0.27720 65 Ru 0.02530 0.09550 0.26408 66 Ru -0.04936 -0.06493 -0.02900 67 O 0.11557 0.13099 0.07295 68 O 0.15500 0.11578 0.03483 69 Ti -0.02298 -0.35938 -0.39841 70 Ti -0.04762 0.22274 -0.51278 71 Ti 0.10260 0.06750 0.13407 72 O 0.04444 0.26984 0.51755 73 O -0.56775 -0.91690 -0.81147 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O OOO Ou TiTiO O O O Ru O OOu O Ru ORu O O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.209218 -0.021210 20.133855 ( 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 0.016783 0.118138 23.424148 ( 0.0000, 0.0000, 0.0000) 9 O 3.275767 0.051881 22.800283 ( 0.0000, 0.0000, 0.0000) 10 O 1.244994 1.530425 21.425885 ( 0.0000, 0.0000, 0.0000) 11 O 5.180292 1.530695 21.418297 ( 0.0000, 0.0000, 0.0000) 12 O 0.180521 0.129766 26.011652 ( 0.0000, 0.0000, 0.0000) 13 O 4.518495 1.640945 24.903351 ( 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 3.193945 3.055401 20.148753 ( 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 0.051695 3.172643 23.400456 ( 0.0000, 0.0000, 0.0000) 23 O 3.218756 3.077584 22.498619 ( 0.0000, 0.0000, 0.0000) 24 O 1.249700 4.635329 21.361584 ( 0.0000, 0.0000, 0.0000) 25 O 5.148017 4.637984 21.361418 ( 0.0000, 0.0000, 0.0000) 26 O 0.183925 3.293036 25.753337 ( 0.0000, 0.0000, 0.0000) 27 O 4.494770 4.746880 24.769571 ( 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 3.192226 6.236694 20.177451 ( 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 0.018337 6.078148 23.349263 ( 0.0000, 0.0000, 0.0000) 37 O 3.180355 6.170820 22.661227 ( 0.0000, 0.0000, 0.0000) 38 O 1.246509 7.766507 21.446977 ( 0.0000, 0.0000, 0.0000) 39 O 5.164943 7.766971 21.459791 ( 0.0000, 0.0000, 0.0000) 40 O -0.123813 6.346827 25.945370 ( 0.0000, 0.0000, 0.0000) 41 O 4.507516 7.874685 24.768172 ( 0.0000, 0.0000, 0.0000) 42 O 1.982627 7.855418 24.582426 ( 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 0.011198 -0.009646 21.460680 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217409 1.488399 21.465326 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.258946 0.151713 24.969648 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.083955 1.652626 24.698256 ( 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 0.006936 3.094979 21.439039 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199771 4.605195 21.376137 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.030628 4.872704 24.810119 ( 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 0.007856 6.186313 21.421686 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211286 7.824397 21.452570 ( 0.0000, 0.0000, 0.0000) 67 O 3.092999 -0.085816 26.624430 ( 0.0000, 0.0000, 0.0000) 68 O 2.051560 1.681085 24.770968 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.260768 6.373615 24.538291 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.191991 3.321400 25.480545 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.067315 8.009301 25.001496 ( 0.0000, 0.0000, 0.0000) 72 O 3.386498 2.949103 27.044754 ( 0.0000, 0.0000, 0.0000) 73 O 2.163831 5.159324 25.407270 ( 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 10:16:33 -2.06 +inf -536.958376 3 1 iter: 2 10:17:34 -2.82 -2.84 -537.851644 3 1 iter: 3 10:18:34 -3.30 -2.10 -536.943357 3 1 iter: 4 10:19:34 -3.86 -3.08 -536.938055 3 1 iter: 5 10:20:34 -3.90 -3.24 -536.943628 3 1 iter: 6 10:21:34 -4.15 -3.01 -536.933665 3 1 iter: 7 10:22:34 -4.31 -3.34 -536.931774 3 1 iter: 8 10:23:34 -4.50 -3.42 -536.936996 3 1 iter: 9 10:24:34 -4.75 -3.15 -536.930259 2 1 iter: 10 10:25:35 -4.83 -3.54 -536.930505 3 1 iter: 11 10:26:35 -5.03 -3.70 -536.930568 3 1 iter: 12 10:27:35 -5.15 -3.65 -536.930699 3 1 iter: 13 10:28:35 -5.51 -3.68 -536.930051 3 1 iter: 14 10:29:35 -5.73 -3.89 -536.930472 3 1 iter: 15 10:30:35 -5.88 -3.90 -536.930141 2 1 iter: 16 10:31:35 -6.14 -3.84 -536.930124 2 1 iter: 17 10:32:35 -6.17 -3.96 -536.930068 2 1 iter: 18 10:33:35 -6.35 -4.14 -536.930034 2 1 iter: 19 10:34:35 -6.25 -4.09 -536.929922 2 1 iter: 20 10:35:35 -6.51 -4.35 -536.930079 2 1 iter: 21 10:36:36 -6.64 -4.31 -536.929909 2 1 iter: 22 10:37:36 -6.69 -4.47 -536.929956 2 1 iter: 23 10:38:36 -6.67 -4.70 -536.930000 2 1 iter: 24 10:39:35 -7.00 -4.30 -536.929920 2 1 iter: 25 10:40:32 -7.37 -4.68 -536.929917 2 1 iter: 26 10:41:28 -7.62 -4.72 -536.929969 2 1 Converged after 26 iterations. Dipole moment: (-74.340064, -62.224022, -0.504951) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +417.061329 Potential: -582.916665 External: +0.000000 XC: -395.340204 Entropy (-ST): -1.603389 Local: +25.067266 -------------------------- Free energy: -537.731663 Extrapolated: -536.929969 Dipole-layer corrected work functions: 5.684785, 7.216764 eV Fermi level: -6.45077 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55299 0.49026 0 335 -6.48147 0.38410 0 336 -6.45400 0.33871 0 337 -6.39377 0.24081 1 334 -6.55746 0.49599 1 335 -6.47309 0.37038 1 336 -6.44827 0.32917 1 337 -6.41229 0.26998 No gap Forces in eV/Ang: 0 O -0.00292 0.01588 -0.36708 1 O -0.00354 -0.00875 0.53965 2 O -0.45278 -0.00891 -0.65556 3 O 0.45284 -0.00672 -0.65583 4 O 0.00170 0.02108 0.05576 5 O 0.01540 -0.12646 0.61285 6 O 0.01338 -0.00238 -0.08713 7 O -0.01759 -0.02180 -0.08049 8 O 0.03390 -0.08926 0.02401 9 O -0.14154 -0.16726 0.05787 10 O 0.01932 0.06019 0.00222 11 O -0.04586 0.12893 0.04691 12 O -0.27040 0.12953 0.04242 13 O -0.16373 -0.01708 -0.18156 14 O -0.00416 -0.01236 -0.29739 15 O 0.00490 0.02123 0.50393 16 O -0.45251 0.00911 -0.65245 17 O 0.45399 0.00700 -0.65075 18 O 0.05159 0.06595 0.11453 19 O 0.01117 -0.15284 0.23054 20 O -0.07053 0.01467 0.02360 21 O 0.06074 0.01881 0.01320 22 O 0.12830 0.04749 -0.03501 23 O -0.05493 0.03616 0.22219 24 O 0.07977 0.02451 0.01705 25 O 0.05438 -0.01013 0.06097 26 O -0.14884 -0.05603 -0.01456 27 O -0.36622 0.16921 0.06676 28 O 0.00360 -0.02805 -0.35705 29 O 0.00246 -0.02899 0.45990 30 O -0.44871 -0.00219 -0.66798 31 O 0.45017 -0.00165 -0.66857 32 O 0.06678 -0.05778 -0.04508 33 O -0.01245 0.10503 0.39773 34 O 0.04127 -0.06155 -0.11564 35 O -0.03948 -0.04255 -0.10850 36 O 0.22245 0.01106 -0.01163 37 O 0.07864 0.12073 0.32124 38 O 0.10382 0.00771 0.06941 39 O -0.01689 -0.02589 0.02903 40 O 0.34232 -0.00288 0.24857 41 O -0.12178 -0.08101 -0.08129 42 O 0.13476 -0.14196 0.28969 43 O 0.00146 -0.01319 1.46530 44 O 0.00145 -0.00138 1.40758 45 O -0.00213 0.01187 1.41883 46 Ru -0.00007 -0.00149 1.65901 47 Ru 0.00100 0.07980 -2.42413 48 Ru 0.00426 -0.06532 -0.07488 49 Ru 0.00086 0.02393 -0.24371 50 Ru 0.02377 0.04936 0.06051 51 Ru -0.05854 0.16123 -0.03976 52 Ru 0.07648 -0.18778 -0.14007 53 Ru -0.13844 0.11056 -0.04761 54 Ru 0.00300 -0.00247 1.62973 55 Ru -0.00364 -0.04079 -2.35262 56 Ru -0.01164 -0.15263 -0.04885 57 Ru 0.00137 -0.04838 -0.33565 58 Ru 0.04318 0.03223 0.13109 59 Ru -0.02810 0.16191 -0.02507 60 Ru 0.46195 0.06444 0.13677 61 Ru -0.00281 0.00311 1.64325 62 Ru -0.00016 -0.02563 -2.40008 63 Ru -0.00296 0.23660 0.33675 64 Ru 0.00824 0.05828 -0.26908 65 Ru 0.00954 0.09711 0.23773 66 Ru -0.05538 -0.04324 -0.02193 67 O 0.11935 0.09697 0.04510 68 O 0.13456 0.11666 0.05022 69 Ti -0.02466 -0.32179 -0.43589 70 Ti 0.02700 0.07649 -0.54117 71 Ti 0.13306 0.04603 0.13359 72 O 0.02899 0.30271 0.45427 73 O -0.48194 -0.78057 -0.82679 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O OOO Ou TiTiO O O O Ru O OOu O Ru ORu O O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.209139 -0.019643 20.136799 ( 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 0.017040 0.117833 23.423872 ( 0.0000, 0.0000, 0.0000) 9 O 3.269391 0.050452 22.794335 ( 0.0000, 0.0000, 0.0000) 10 O 1.244471 1.532449 21.429067 ( 0.0000, 0.0000, 0.0000) 11 O 5.180516 1.534022 21.421146 ( 0.0000, 0.0000, 0.0000) 12 O 0.169959 0.134003 26.016573 ( 0.0000, 0.0000, 0.0000) 13 O 4.519138 1.638746 24.896170 ( 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 3.194185 3.057862 20.152001 ( 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 0.053843 3.174946 23.398000 ( 0.0000, 0.0000, 0.0000) 23 O 3.214838 3.080270 22.506418 ( 0.0000, 0.0000, 0.0000) 24 O 1.253614 4.637882 21.363098 ( 0.0000, 0.0000, 0.0000) 25 O 5.149376 4.639613 21.364693 ( 0.0000, 0.0000, 0.0000) 26 O 0.181526 3.288381 25.751688 ( 0.0000, 0.0000, 0.0000) 27 O 4.492971 4.755869 24.759968 ( 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 3.192954 6.235400 20.177814 ( 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 0.022639 6.077395 23.354290 ( 0.0000, 0.0000, 0.0000) 37 O 3.181661 6.171835 22.664770 ( 0.0000, 0.0000, 0.0000) 38 O 1.247339 7.766577 21.451464 ( 0.0000, 0.0000, 0.0000) 39 O 5.166028 7.766186 21.460826 ( 0.0000, 0.0000, 0.0000) 40 O -0.109041 6.350649 25.953449 ( 0.0000, 0.0000, 0.0000) 41 O 4.505238 7.865667 24.762139 ( 0.0000, 0.0000, 0.0000) 42 O 1.981346 7.848942 24.587988 ( 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 0.011499 -0.008699 21.460728 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216765 1.493573 21.467445 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.258673 0.148918 24.969363 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.083928 1.652532 24.694055 ( 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 0.008765 3.097937 21.439788 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201976 4.606929 21.380442 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.040943 4.874417 24.815676 ( 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 0.009674 6.186426 21.426551 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211585 7.822759 21.451710 ( 0.0000, 0.0000, 0.0000) 67 O 3.094828 -0.079521 26.626135 ( 0.0000, 0.0000, 0.0000) 68 O 2.055526 1.680116 24.768954 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.264712 6.362525 24.536818 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.189369 3.329640 25.483804 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.067029 8.012346 25.007675 ( 0.0000, 0.0000, 0.0000) 72 O 3.386015 2.957446 27.050455 ( 0.0000, 0.0000, 0.0000) 73 O 2.143952 5.134811 25.382696 ( 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 10:43:42 -2.09 +inf -537.087709 3 1 iter: 2 10:44:37 -2.49 -2.64 -542.135588 3 1 iter: 3 10:45:33 -2.75 -1.77 -537.059043 3 1 iter: 4 10:46:28 -3.59 -2.88 -537.029646 3 1 iter: 5 10:47:24 -4.08 -3.10 -537.026033 3 1 iter: 6 10:48:19 -4.11 -3.26 -537.020752 3 1 iter: 7 10:49:14 -4.20 -3.18 -537.019065 2 1 iter: 8 10:50:10 -4.44 -3.40 -537.017494 2 1 iter: 9 10:51:06 -4.73 -3.44 -537.018164 3 1 iter: 10 10:52:01 -4.74 -3.43 -537.016778 2 1 iter: 11 10:52:56 -4.68 -3.74 -537.018082 3 1 iter: 12 10:53:52 -5.19 -3.57 -537.016646 3 1 iter: 13 10:54:47 -5.66 -3.92 -537.016789 3 1 iter: 14 10:55:42 -5.76 -3.83 -537.016574 2 1 iter: 15 10:56:38 -5.85 -4.11 -537.016550 2 1 iter: 16 10:57:31 -6.26 -4.19 -537.016477 2 1 iter: 17 10:58:24 -6.70 -4.14 -537.016656 2 1 iter: 18 10:59:18 -6.70 -4.19 -537.016524 2 1 iter: 19 11:00:11 -6.74 -4.25 -537.016586 2 1 iter: 20 11:01:11 -6.58 -4.04 -537.016548 2 1 iter: 21 11:02:12 -6.66 -4.61 -537.016534 2 1 iter: 22 11:03:12 -7.00 -4.77 -537.016501 2 1 iter: 23 11:04:12 -7.34 -4.74 -537.016590 2 1 iter: 24 11:05:13 -7.35 -4.55 -537.016509 2 1 iter: 25 11:06:13 -7.38 -4.77 -537.016520 2 1 iter: 26 11:07:14 -7.34 -4.29 -537.016517 2 1 iter: 27 11:08:15 -7.90 -4.88 -537.016510 2 1 Converged after 27 iterations. Dipole moment: (-76.031136, -62.794565, -0.504382) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +415.738364 Potential: -581.914100 External: +0.000000 XC: -395.123561 Entropy (-ST): -1.603727 Local: +25.084650 -------------------------- Free energy: -537.818374 Extrapolated: -537.016510 Dipole-layer corrected work functions: 5.685193, 7.215444 eV Fermi level: -6.45032 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55289 0.49072 0 335 -6.48188 0.38551 0 336 -6.45311 0.33799 0 337 -6.39240 0.23941 1 334 -6.55692 0.49589 1 335 -6.47396 0.37256 1 336 -6.44886 0.33091 1 337 -6.41169 0.26975 No gap Forces in eV/Ang: 0 O -0.00245 0.01575 -0.36831 1 O -0.00340 -0.00943 0.53967 2 O -0.45299 -0.00861 -0.65600 3 O 0.45289 -0.00650 -0.65632 4 O -0.00327 0.01120 0.03306 5 O 0.01764 -0.11997 0.62143 6 O 0.00972 -0.00168 -0.08319 7 O -0.01293 -0.02068 -0.07523 8 O 0.04164 -0.09638 0.03618 9 O -0.09705 -0.15703 0.12180 10 O 0.02068 0.04480 -0.03721 11 O -0.05137 0.10459 0.03665 12 O -0.21447 0.12821 0.01809 13 O -0.17490 -0.00377 -0.11321 14 O -0.00423 -0.01016 -0.29837 15 O 0.00435 0.01978 0.50671 16 O -0.45293 0.00905 -0.65362 17 O 0.45398 0.00697 -0.65181 18 O 0.05883 0.07303 0.09884 19 O 0.01489 -0.14180 0.23836 20 O -0.06825 0.01387 0.02108 21 O 0.05942 0.01754 0.01112 22 O 0.13126 0.03797 -0.01085 23 O -0.03215 0.05370 0.18383 24 O 0.05844 0.01006 0.00359 25 O 0.05073 -0.01540 0.04836 26 O -0.20184 -0.04202 -0.00849 27 O -0.35269 0.16685 0.10263 28 O 0.00364 -0.02606 -0.35824 29 O 0.00282 -0.02885 0.45837 30 O -0.44880 -0.00232 -0.66841 31 O 0.45040 -0.00184 -0.66928 32 O 0.06952 -0.04569 -0.05589 33 O -0.00593 0.10851 0.43923 34 O 0.03751 -0.05778 -0.11199 35 O -0.03538 -0.04012 -0.10444 36 O 0.21970 0.02176 -0.03858 37 O 0.07669 0.12132 0.27402 38 O 0.11316 0.02219 0.06187 39 O -0.02604 -0.01261 0.03331 40 O 0.28033 -0.05133 0.21290 41 O -0.12391 -0.03633 -0.09231 42 O 0.11933 -0.13284 0.33627 43 O 0.00185 -0.01284 1.46148 44 O 0.00095 -0.00062 1.40612 45 O -0.00180 0.01044 1.41839 46 Ru -0.00008 -0.00176 1.65813 47 Ru 0.00137 0.07672 -2.42390 48 Ru 0.00418 -0.06160 -0.04025 49 Ru 0.00053 0.02190 -0.24169 50 Ru 0.01835 0.04598 0.06970 51 Ru -0.05647 0.14513 -0.05394 52 Ru 0.07084 -0.19150 -0.13170 53 Ru -0.14662 0.11689 -0.00521 54 Ru 0.00285 -0.00200 1.62901 55 Ru -0.00280 -0.04062 -2.35396 56 Ru -0.01110 -0.14233 -0.01917 57 Ru 0.00120 -0.04591 -0.32847 58 Ru 0.03157 0.01503 0.12757 59 Ru -0.03612 0.14477 -0.05531 60 Ru 0.36417 0.05356 0.11312 61 Ru -0.00254 0.00291 1.64308 62 Ru -0.00115 -0.02205 -2.40039 63 Ru -0.00454 0.22691 0.34612 64 Ru 0.00651 0.05069 -0.26143 65 Ru 0.00059 0.09584 0.20999 66 Ru -0.05691 -0.02817 -0.01747 67 O 0.13793 0.09472 0.02953 68 O 0.10162 0.11162 0.06425 69 Ti -0.00556 -0.27982 -0.45430 70 Ti 0.10750 -0.06080 -0.54109 71 Ti 0.15737 0.02553 0.13395 72 O 0.00742 0.32661 0.35582 73 O -0.38544 -0.71618 -0.72353 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O OOO Ou TiTiO O O O Ru O OO O Ru ORu Ru O O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.208984 -0.018182 20.139502 ( 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 0.017477 0.117265 23.423827 ( 0.0000, 0.0000, 0.0000) 9 O 3.263427 0.048907 22.789445 ( 0.0000, 0.0000, 0.0000) 10 O 1.244002 1.534348 21.431656 ( 0.0000, 0.0000, 0.0000) 11 O 5.180580 1.537209 21.423933 ( 0.0000, 0.0000, 0.0000) 12 O 0.159731 0.138480 26.021230 ( 0.0000, 0.0000, 0.0000) 13 O 4.519318 1.636715 24.889707 ( 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 3.194625 3.060562 20.155228 ( 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 0.056270 3.177199 23.395845 ( 0.0000, 0.0000, 0.0000) 23 O 3.211153 3.083302 22.514042 ( 0.0000, 0.0000, 0.0000) 24 O 1.257359 4.640260 21.364442 ( 0.0000, 0.0000, 0.0000) 25 O 5.150781 4.641151 21.367898 ( 0.0000, 0.0000, 0.0000) 26 O 0.178036 3.283816 25.750100 ( 0.0000, 0.0000, 0.0000) 27 O 4.490733 4.765177 24.750945 ( 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 3.193843 6.234183 20.177937 ( 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 0.027302 6.076818 23.358912 ( 0.0000, 0.0000, 0.0000) 37 O 3.183078 6.173076 22.668172 ( 0.0000, 0.0000, 0.0000) 38 O 1.248499 7.766886 21.455983 ( 0.0000, 0.0000, 0.0000) 39 O 5.166953 7.765556 21.461981 ( 0.0000, 0.0000, 0.0000) 40 O -0.094551 6.353730 25.961455 ( 0.0000, 0.0000, 0.0000) 41 O 4.502683 7.857156 24.755744 ( 0.0000, 0.0000, 0.0000) 42 O 1.980053 7.842316 24.594808 ( 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 0.011760 -0.007713 21.461024 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216045 1.498806 21.469294 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.258450 0.145720 24.968927 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.083536 1.652717 24.690392 ( 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 0.010502 3.100700 21.440711 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204022 4.608701 21.384260 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.050610 4.876094 24.821125 ( 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 0.011384 6.186693 21.431436 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211764 7.821265 21.450878 ( 0.0000, 0.0000, 0.0000) 67 O 3.097155 -0.073062 26.627713 ( 0.0000, 0.0000, 0.0000) 68 O 2.059255 1.679264 24.767234 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.268932 6.351462 24.534280 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.188009 3.335956 25.486025 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.067345 8.015166 25.014124 ( 0.0000, 0.0000, 0.0000) 72 O 3.385261 2.966694 27.055599 ( 0.0000, 0.0000, 0.0000) 73 O 2.124622 5.109792 25.358193 ( 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 11:10:40 -2.10 +inf -537.114855 3 1 iter: 2 11:11:41 -2.85 -2.90 -537.780802 3 1 iter: 3 11:12:42 -3.25 -2.19 -537.174708 3 1 iter: 4 11:13:43 -3.79 -2.62 -537.112934 3 1 iter: 5 11:14:43 -4.24 -3.05 -537.098841 3 1 iter: 6 11:15:43 -4.37 -3.26 -537.094179 2 1 iter: 7 11:16:44 -4.13 -3.41 -537.092311 3 1 iter: 8 11:17:44 -4.57 -3.29 -537.091607 3 1 iter: 9 11:18:44 -4.55 -3.59 -537.095014 3 1 iter: 10 11:19:45 -4.81 -3.25 -537.091061 3 1 iter: 11 11:20:45 -4.92 -3.49 -537.091367 3 1 iter: 12 11:21:46 -5.19 -3.81 -537.090976 3 1 iter: 13 11:22:47 -5.48 -3.85 -537.090887 2 1 iter: 14 11:23:47 -5.74 -4.03 -537.091105 2 1 iter: 15 11:24:48 -6.05 -3.83 -537.091038 2 1 iter: 16 11:25:48 -6.41 -4.04 -537.090845 2 1 iter: 17 11:26:48 -6.71 -4.04 -537.090963 2 1 iter: 18 11:27:48 -6.56 -4.14 -537.090875 2 1 iter: 19 11:28:48 -6.32 -4.24 -537.090953 2 1 iter: 20 11:29:48 -6.59 -4.37 -537.090932 2 1 iter: 21 11:30:49 -6.66 -4.37 -537.090983 2 1 iter: 22 11:31:49 -6.94 -4.46 -537.090876 2 1 iter: 23 11:32:50 -7.04 -4.60 -537.090986 2 1 iter: 24 11:33:51 -7.09 -4.65 -537.090930 2 1 iter: 25 11:34:51 -7.37 -4.72 -537.090942 2 1 iter: 26 11:35:51 -7.77 -4.62 -537.090912 2 1 Converged after 26 iterations. Dipole moment: (-77.722416, -63.341260, -0.503341) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.672289 Potential: -581.110494 External: +0.000000 XC: -394.951023 Entropy (-ST): -1.604043 Local: +25.100337 -------------------------- Free energy: -537.892934 Extrapolated: -537.090912 Dipole-layer corrected work functions: 5.685421, 7.212515 eV Fermi level: -6.44897 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55204 0.49137 0 335 -6.48143 0.38697 0 336 -6.45080 0.33639 0 337 -6.39002 0.23783 1 334 -6.55561 0.49594 1 335 -6.47427 0.37528 1 336 -6.44839 0.33237 1 337 -6.41028 0.26964 No gap Forces in eV/Ang: 0 O -0.00198 0.01573 -0.36984 1 O -0.00317 -0.00990 0.53911 2 O -0.45333 -0.00842 -0.65617 3 O 0.45308 -0.00641 -0.65653 4 O -0.00829 0.00422 0.01453 5 O 0.01947 -0.11404 0.62899 6 O 0.00601 -0.00097 -0.08057 7 O -0.00817 -0.01927 -0.07134 8 O 0.04845 -0.09876 0.04926 9 O -0.07136 -0.13632 0.16060 10 O 0.01751 0.03121 -0.05876 11 O -0.04606 0.08787 0.04120 12 O -0.20390 0.13386 -0.00948 13 O -0.18315 0.00084 -0.08177 14 O -0.00430 -0.00801 -0.29960 15 O 0.00373 0.01819 0.50918 16 O -0.45352 0.00901 -0.65453 17 O 0.45420 0.00699 -0.65263 18 O 0.06619 0.07674 0.07729 19 O 0.01763 -0.13201 0.24531 20 O -0.06619 0.01341 0.01738 21 O 0.05846 0.01658 0.00813 22 O 0.13693 0.02830 0.01797 23 O 0.01346 0.04477 0.11680 24 O 0.03366 -0.00024 0.00475 25 O 0.04755 -0.01374 0.04873 26 O -0.25143 -0.02282 0.00247 27 O -0.30483 0.10631 0.26388 28 O 0.00359 -0.02421 -0.35912 29 O 0.00301 -0.02847 0.45626 30 O -0.44901 -0.00237 -0.66861 31 O 0.45072 -0.00192 -0.66972 32 O 0.07056 -0.03337 -0.06492 33 O -0.00045 0.11306 0.47790 34 O 0.03394 -0.05429 -0.10998 35 O -0.03136 -0.03799 -0.10213 36 O 0.22174 0.03917 -0.05246 37 O 0.06909 0.11590 0.22077 38 O 0.11526 0.04284 0.04845 39 O -0.03167 -0.00035 0.03818 40 O 0.22489 -0.09581 0.16867 41 O -0.13925 0.00042 -0.05204 42 O 0.11740 -0.08759 0.35667 43 O 0.00220 -0.01237 1.45877 44 O 0.00051 -0.00013 1.40578 45 O -0.00150 0.00917 1.41899 46 Ru -0.00012 -0.00193 1.65798 47 Ru 0.00167 0.07340 -2.42260 48 Ru 0.00401 -0.05851 -0.00933 49 Ru 0.00021 0.01948 -0.24004 50 Ru 0.01476 0.04108 0.07831 51 Ru -0.05531 0.12166 -0.05914 52 Ru 0.05969 -0.18733 -0.12918 53 Ru -0.14551 0.11693 0.02680 54 Ru 0.00266 -0.00184 1.62902 55 Ru -0.00199 -0.04030 -2.35386 56 Ru -0.01021 -0.13223 0.00752 57 Ru 0.00097 -0.04300 -0.32185 58 Ru 0.02379 -0.00043 0.12248 59 Ru -0.04248 0.12964 -0.07511 60 Ru 0.27155 0.03458 0.05430 61 Ru -0.00227 0.00296 1.64353 62 Ru -0.00201 -0.01854 -2.39967 63 Ru -0.00530 0.21748 0.35286 64 Ru 0.00467 0.04320 -0.25437 65 Ru -0.00334 0.09321 0.18153 66 Ru -0.05533 -0.00478 -0.01137 67 O 0.16198 0.08496 0.00976 68 O 0.04694 0.10592 0.07961 69 Ti 0.00247 -0.23827 -0.45220 70 Ti 0.16414 -0.18704 -0.56094 71 Ti 0.16979 0.00322 0.13215 72 O 0.00750 0.35197 0.26521 73 O -0.24235 -0.53954 -0.71443 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O OO Ou TiTiO O O O Ru O OO O Ru ORu Ru O O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.208738 -0.016791 20.142008 ( 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 0.018126 0.116432 23.424077 ( 0.0000, 0.0000, 0.0000) 9 O 3.257592 0.047334 22.785418 ( 0.0000, 0.0000, 0.0000) 10 O 1.243529 1.536154 21.433840 ( 0.0000, 0.0000, 0.0000) 11 O 5.180617 1.540405 21.426910 ( 0.0000, 0.0000, 0.0000) 12 O 0.149054 0.143416 26.025547 ( 0.0000, 0.0000, 0.0000) 13 O 4.518933 1.634736 24.883438 ( 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 3.195326 3.063517 20.158377 ( 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 0.059120 3.179411 23.394110 ( 0.0000, 0.0000, 0.0000) 23 O 3.208092 3.086336 22.521083 ( 0.0000, 0.0000, 0.0000) 24 O 1.260882 4.642513 21.365831 ( 0.0000, 0.0000, 0.0000) 25 O 5.152268 4.642695 21.371265 ( 0.0000, 0.0000, 0.0000) 26 O 0.173240 3.279411 25.748656 ( 0.0000, 0.0000, 0.0000) 27 O 4.488399 4.773996 24.744648 ( 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 3.194922 6.233039 20.177791 ( 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 0.032557 6.076566 23.363265 ( 0.0000, 0.0000, 0.0000) 37 O 3.184564 6.174532 22.671427 ( 0.0000, 0.0000, 0.0000) 38 O 1.249974 7.767584 21.460475 ( 0.0000, 0.0000, 0.0000) 39 O 5.167742 7.765083 21.463302 ( 0.0000, 0.0000, 0.0000) 40 O -0.080142 6.355994 25.969328 ( 0.0000, 0.0000, 0.0000) 41 O 4.499527 7.849081 24.749710 ( 0.0000, 0.0000, 0.0000) 42 O 1.979005 7.836027 24.602817 ( 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 0.012011 -0.006688 21.461625 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.215199 1.504055 21.470955 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.258226 0.142096 24.968170 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.082811 1.653170 24.687180 ( 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 0.012211 3.103276 21.441860 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205898 4.610613 21.387664 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.059768 4.877621 24.825931 ( 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 0.013054 6.187156 21.436422 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211833 7.820059 21.450095 ( 0.0000, 0.0000, 0.0000) 67 O 3.100212 -0.066477 26.629089 ( 0.0000, 0.0000, 0.0000) 68 O 2.062400 1.678576 24.765896 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.273303 6.340297 24.530655 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.187769 3.340214 25.486516 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.068230 8.017708 25.020916 ( 0.0000, 0.0000, 0.0000) 72 O 3.384543 2.977167 27.060359 ( 0.0000, 0.0000, 0.0000) 73 O 2.106506 5.085677 25.331919 ( 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 11:38:18 -2.13 +inf -537.191614 3 1 iter: 2 11:39:18 -2.77 -2.81 -538.807061 3 1 iter: 3 11:40:18 -3.22 -1.97 -537.174849 3 1 iter: 4 11:41:19 -3.76 -2.95 -537.162038 3 1 iter: 5 11:42:19 -3.86 -3.21 -537.167180 3 1 iter: 6 11:43:18 -4.07 -3.02 -537.157519 3 1 iter: 7 11:44:18 -4.31 -3.28 -537.155218 3 1 iter: 8 11:45:18 -4.53 -3.48 -537.158693 3 1 iter: 9 11:46:18 -4.76 -3.21 -537.154333 2 1 iter: 10 11:47:18 -4.76 -3.64 -537.154571 3 1 iter: 11 11:48:17 -5.26 -3.58 -537.154502 3 1 iter: 12 11:49:15 -5.22 -3.59 -537.154350 3 1 iter: 13 11:50:10 -5.39 -3.78 -537.153981 3 1 iter: 14 11:51:06 -5.79 -3.72 -537.153880 2 1 iter: 15 11:52:01 -6.07 -4.05 -537.153802 2 1 iter: 16 11:52:57 -6.29 -3.99 -537.153711 2 1 iter: 17 11:53:52 -6.00 -4.08 -537.154144 2 1 iter: 18 11:54:47 -6.27 -3.75 -537.153711 3 1 iter: 19 11:55:43 -6.64 -4.19 -537.153588 2 1 iter: 20 11:56:38 -6.75 -4.33 -537.153695 2 1 iter: 21 11:57:33 -6.64 -4.39 -537.153610 2 1 iter: 22 11:58:28 -6.55 -4.65 -537.153615 2 1 iter: 23 11:59:24 -6.88 -4.64 -537.153625 2 1 iter: 24 12:00:19 -7.17 -4.48 -537.153626 2 1 iter: 25 12:01:14 -7.04 -4.20 -537.153579 2 1 iter: 26 12:02:09 -7.63 -4.77 -537.153619 2 1 Converged after 26 iterations. Dipole moment: (-79.436819, -63.868605, -0.503438) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +413.889263 Potential: -580.531363 External: +0.000000 XC: -394.825855 Entropy (-ST): -1.604270 Local: +25.116471 -------------------------- Free energy: -537.955754 Extrapolated: -537.153619 Dipole-layer corrected work functions: 5.684845, 7.212232 eV Fermi level: -6.44854 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55247 0.49248 0 335 -6.48186 0.38835 0 336 -6.44853 0.33331 0 337 -6.38859 0.23631 1 334 -6.55554 0.49641 1 335 -6.47594 0.37872 1 336 -6.44893 0.33398 1 337 -6.40987 0.26967 No gap Forces in eV/Ang: 0 O -0.00150 0.01575 -0.36985 1 O -0.00290 -0.01030 0.53936 2 O -0.45319 -0.00820 -0.65527 3 O 0.45282 -0.00633 -0.65569 4 O -0.01169 0.00213 0.00085 5 O 0.02078 -0.10815 0.63838 6 O 0.00248 -0.00023 -0.07601 7 O -0.00360 -0.01749 -0.06562 8 O 0.05379 -0.09692 0.06386 9 O -0.05919 -0.12892 0.17407 10 O 0.01213 0.02089 -0.07184 11 O -0.03483 0.07163 0.03927 12 O -0.15020 0.12064 -0.03424 13 O -0.18638 -0.00098 -0.08098 14 O -0.00423 -0.00583 -0.29948 15 O 0.00300 0.01688 0.51291 16 O -0.45363 0.00906 -0.65430 17 O 0.45399 0.00708 -0.65233 18 O 0.07077 0.07187 0.05303 19 O 0.01980 -0.12210 0.25368 20 O -0.06420 0.01279 0.01481 21 O 0.05746 0.01556 0.00667 22 O 0.13730 0.02073 0.04522 23 O 0.03844 0.03095 0.08627 24 O 0.00765 -0.00601 0.01093 25 O 0.04447 -0.00775 0.05916 26 O -0.28801 0.01395 0.02683 27 O -0.29189 0.05670 0.39362 28 O 0.00358 -0.02258 -0.35889 29 O 0.00295 -0.02819 0.45507 30 O -0.44879 -0.00253 -0.66776 31 O 0.45058 -0.00209 -0.66908 32 O 0.07039 -0.02011 -0.06810 33 O 0.00496 0.11770 0.51437 34 O 0.03061 -0.05072 -0.10678 35 O -0.02773 -0.03601 -0.09834 36 O 0.22183 0.05525 -0.05431 37 O 0.05893 0.10757 0.14911 38 O 0.10373 0.05955 0.02141 39 O -0.03306 0.01160 0.04158 40 O 0.14751 -0.13348 0.15569 41 O -0.10102 0.01940 0.02379 42 O 0.12865 -0.02426 0.34600 43 O 0.00249 -0.01204 1.45767 44 O 0.00015 0.00061 1.40693 45 O -0.00126 0.00784 1.42090 46 Ru -0.00017 -0.00239 1.65969 47 Ru 0.00191 0.07013 -2.41616 48 Ru 0.00382 -0.05628 0.02131 49 Ru -0.00008 0.01710 -0.23528 50 Ru 0.01075 0.03447 0.08327 51 Ru -0.04996 0.08671 -0.06135 52 Ru 0.04014 -0.17953 -0.11553 53 Ru -0.14569 0.11243 0.05955 54 Ru 0.00244 -0.00130 1.63091 55 Ru -0.00124 -0.03968 -2.34925 56 Ru -0.00879 -0.12237 0.03458 57 Ru 0.00076 -0.03987 -0.31217 58 Ru 0.01436 -0.01305 0.11021 59 Ru -0.04347 0.11371 -0.09762 60 Ru 0.14686 0.00778 -0.00958 61 Ru -0.00202 0.00294 1.64588 62 Ru -0.00271 -0.01552 -2.39435 63 Ru -0.00539 0.20867 0.35950 64 Ru 0.00292 0.03602 -0.24458 65 Ru -0.00498 0.09199 0.14374 66 Ru -0.05019 0.02254 -0.00746 67 O 0.18364 0.03971 -0.03268 68 O -0.01451 0.09101 0.09631 69 Ti 0.00276 -0.15814 -0.40939 70 Ti 0.22504 -0.31186 -0.54012 71 Ti 0.16657 -0.01884 0.13377 72 O 0.00465 0.34966 0.16404 73 O -0.09799 -0.45746 -0.64815 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O Ou TiTiO O O O Ru O OO O Ru ORu Ru O O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.208415 -0.015426 20.144317 ( 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 0.019006 0.115337 23.424718 ( 0.0000, 0.0000, 0.0000) 9 O 3.251772 0.045486 22.782129 ( 0.0000, 0.0000, 0.0000) 10 O 1.243031 1.537879 21.435622 ( 0.0000, 0.0000, 0.0000) 11 O 5.180707 1.543593 21.429963 ( 0.0000, 0.0000, 0.0000) 12 O 0.138698 0.148534 26.029427 ( 0.0000, 0.0000, 0.0000) 13 O 4.517896 1.632753 24.876985 ( 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 3.196301 3.066598 20.161360 ( 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 0.062380 3.181575 23.392886 ( 0.0000, 0.0000, 0.0000) 23 O 3.205490 3.089248 22.527951 ( 0.0000, 0.0000, 0.0000) 24 O 1.264066 4.644648 21.367336 ( 0.0000, 0.0000, 0.0000) 25 O 5.153844 4.644286 21.374945 ( 0.0000, 0.0000, 0.0000) 26 O 0.167116 3.275565 25.747636 ( 0.0000, 0.0000, 0.0000) 27 O 4.485287 4.782286 24.741275 ( 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 3.196209 6.232007 20.177402 ( 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 0.038461 6.076697 23.367399 ( 0.0000, 0.0000, 0.0000) 37 O 3.186087 6.176212 22.674227 ( 0.0000, 0.0000, 0.0000) 38 O 1.251608 7.768679 21.464637 ( 0.0000, 0.0000, 0.0000) 39 O 5.168416 7.764799 21.464782 ( 0.0000, 0.0000, 0.0000) 40 O -0.066390 6.357325 25.977478 ( 0.0000, 0.0000, 0.0000) 41 O 4.496562 7.841385 24.744796 ( 0.0000, 0.0000, 0.0000) 42 O 1.978537 7.830527 24.611691 ( 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 0.012246 -0.005650 21.462547 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.214267 1.509070 21.472389 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.257890 0.138025 24.967173 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.081627 1.653899 24.684583 ( 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 0.013834 3.105625 21.443182 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.207608 4.612694 21.390435 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.067713 4.878824 24.829809 ( 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 0.014683 6.187904 21.441350 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211806 7.819282 21.449345 ( 0.0000, 0.0000, 0.0000) 67 O 3.104091 -0.060432 26.629830 ( 0.0000, 0.0000, 0.0000) 68 O 2.064702 1.677982 24.765092 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.277635 6.329783 24.526315 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.188987 3.341919 25.485367 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.069574 8.019873 25.028088 ( 0.0000, 0.0000, 0.0000) 72 O 3.383839 2.988542 27.064554 ( 0.0000, 0.0000, 0.0000) 73 O 2.090113 5.061325 25.304748 ( 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 12:04:24 -2.16 +inf -537.246944 3 1 iter: 2 12:05:20 -2.74 -2.73 -539.306950 3 1 iter: 3 12:06:13 -3.01 -1.96 -537.278332 3 1 iter: 4 12:07:06 -3.74 -2.71 -537.217509 3 1 iter: 5 12:07:59 -4.21 -3.18 -537.212572 3 1 iter: 6 12:08:53 -4.08 -3.34 -537.207792 3 1 iter: 7 12:09:53 -4.32 -3.25 -537.207463 3 1 iter: 8 12:10:54 -4.51 -3.47 -537.206398 3 1 iter: 9 12:11:54 -4.63 -3.51 -537.216617 3 1 iter: 10 12:12:54 -4.79 -3.06 -537.207682 3 1 iter: 11 12:13:55 -4.96 -3.42 -537.206335 3 1 iter: 12 12:14:55 -5.09 -3.83 -537.206002 3 1 iter: 13 12:15:55 -5.39 -3.91 -537.206288 3 1 iter: 14 12:16:56 -5.76 -3.92 -537.206030 3 1 iter: 15 12:17:56 -5.99 -3.95 -537.206477 2 1 iter: 16 12:18:57 -6.00 -3.78 -537.206103 2 1 iter: 17 12:19:57 -6.20 -3.90 -537.206019 2 1 iter: 18 12:20:58 -6.34 -4.23 -537.205945 2 1 iter: 19 12:21:58 -6.72 -4.29 -537.206011 2 1 iter: 20 12:22:59 -6.57 -4.18 -537.205916 2 1 iter: 21 12:23:59 -6.55 -4.39 -537.206077 2 1 iter: 22 12:24:59 -6.59 -4.20 -537.205917 2 1 iter: 23 12:25:59 -6.76 -4.39 -537.205952 2 1 iter: 24 12:26:59 -6.87 -4.61 -537.205933 2 1 iter: 25 12:27:58 -7.28 -4.56 -537.205953 2 1 iter: 26 12:28:59 -7.33 -4.54 -537.205924 2 1 iter: 27 12:29:59 -7.46 -4.84 -537.205959 2 1 Converged after 27 iterations. Dipole moment: (-81.081592, -64.293555, -0.504039) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +413.367424 Potential: -580.164621 External: +0.000000 XC: -394.741406 Entropy (-ST): -1.604453 Local: +25.134869 -------------------------- Free energy: -538.008186 Extrapolated: -537.205959 Dipole-layer corrected work functions: 5.684806, 7.214017 eV Fermi level: -6.44941 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55412 0.49348 0 335 -6.48366 0.38986 0 336 -6.44665 0.32873 0 337 -6.38856 0.23493 1 334 -6.55672 0.49678 1 335 -6.47901 0.38231 1 336 -6.45047 0.33510 1 337 -6.41093 0.26997 No gap Forces in eV/Ang: 0 O -0.00102 0.01578 -0.37056 1 O -0.00261 -0.01035 0.53929 2 O -0.45299 -0.00808 -0.65531 3 O 0.45250 -0.00635 -0.65578 4 O -0.01414 0.00449 -0.01061 5 O 0.02154 -0.10249 0.64869 6 O -0.00051 0.00035 -0.07225 7 O 0.00045 -0.01553 -0.06069 8 O 0.05581 -0.09164 0.07849 9 O -0.04144 -0.12167 0.17359 10 O 0.00832 0.01019 -0.08076 11 O -0.02501 0.04913 0.02552 12 O -0.10623 0.07881 -0.04512 13 O -0.17984 -0.00314 -0.07713 14 O -0.00404 -0.00383 -0.30019 15 O 0.00218 0.01531 0.51556 16 O -0.45366 0.00893 -0.65502 17 O 0.45377 0.00700 -0.65303 18 O 0.07271 0.05919 0.02366 19 O 0.02081 -0.11297 0.26368 20 O -0.06197 0.01223 0.01151 21 O 0.05627 0.01468 0.00480 22 O 0.12633 0.01982 0.07260 23 O 0.04730 0.03493 0.06148 24 O -0.02122 -0.01159 0.01865 25 O 0.03181 -0.00012 0.06890 26 O -0.29670 0.05712 0.05804 27 O -0.26114 0.01675 0.48285 28 O 0.00351 -0.02112 -0.35896 29 O 0.00266 -0.02774 0.45324 30 O -0.44856 -0.00241 -0.66787 31 O 0.45040 -0.00198 -0.66936 32 O 0.06804 -0.00423 -0.06969 33 O 0.00910 0.12205 0.54983 34 O 0.02783 -0.04706 -0.10455 35 O -0.02462 -0.03413 -0.09544 36 O 0.21172 0.05575 -0.04417 37 O 0.04542 0.09402 0.06803 38 O 0.08315 0.06704 -0.00971 39 O -0.03372 0.02336 0.04309 40 O 0.12056 -0.15245 0.14673 41 O -0.04909 0.04472 0.08333 42 O 0.11285 0.01880 0.33031 43 O 0.00270 -0.01140 1.45541 44 O -0.00015 0.00075 1.40708 45 O -0.00104 0.00679 1.42178 46 Ru -0.00022 -0.00254 1.65914 47 Ru 0.00210 0.06682 -2.41322 48 Ru 0.00360 -0.05432 0.04742 49 Ru -0.00045 0.01421 -0.23074 50 Ru 0.00741 0.02897 0.08722 51 Ru -0.04345 0.05692 -0.05925 52 Ru 0.01849 -0.16232 -0.11215 53 Ru -0.13789 0.10321 0.08621 54 Ru 0.00219 -0.00129 1.63057 55 Ru -0.00056 -0.03912 -2.34734 56 Ru -0.00682 -0.11328 0.05761 57 Ru 0.00047 -0.03682 -0.30288 58 Ru 0.00888 -0.01952 0.09654 59 Ru -0.04087 0.09320 -0.10688 60 Ru 0.02524 -0.01821 -0.06165 61 Ru -0.00180 0.00318 1.64593 62 Ru -0.00321 -0.01245 -2.39207 63 Ru -0.00464 0.20023 0.36275 64 Ru 0.00122 0.02971 -0.23562 65 Ru -0.00200 0.09081 0.10570 66 Ru -0.04326 0.04629 -0.00463 67 O 0.20035 -0.02632 -0.06673 68 O -0.07363 0.07239 0.11109 69 Ti -0.02445 -0.05147 -0.33142 70 Ti 0.26626 -0.42317 -0.49263 71 Ti 0.15149 -0.05198 0.12725 72 O -0.03769 0.34691 0.05417 73 O 0.02998 -0.34650 -0.61507 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O O Ou TiTiO O O O Ru O O O Ru Ru Ru O O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O ORu O 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 3.208020 -0.014031 20.146413 ( 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 0.020093 0.113998 23.425809 ( 0.0000, 0.0000, 0.0000) 9 O 3.246105 0.043324 22.779507 ( 0.0000, 0.0000, 0.0000) 10 O 1.242537 1.539492 21.436994 ( 0.0000, 0.0000, 0.0000) 11 O 5.180833 1.546646 21.432879 ( 0.0000, 0.0000, 0.0000) 12 O 0.128639 0.153354 26.032993 ( 0.0000, 0.0000, 0.0000) 13 O 4.516249 1.630781 24.870425 ( 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 3.197543 3.069665 20.164042 ( 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 0.065902 3.183775 23.392272 ( 0.0000, 0.0000, 0.0000) 23 O 3.203175 3.092282 22.534662 ( 0.0000, 0.0000, 0.0000) 24 O 1.266781 4.646628 21.368989 ( 0.0000, 0.0000, 0.0000) 25 O 5.155354 4.645942 21.378950 ( 0.0000, 0.0000, 0.0000) 26 O 0.159966 3.272510 25.747235 ( 0.0000, 0.0000, 0.0000) 27 O 4.481562 4.790047 24.740662 ( 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 3.197695 6.231153 20.176759 ( 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 0.044904 6.077016 23.371428 ( 0.0000, 0.0000, 0.0000) 37 O 3.187586 6.178060 22.676352 ( 0.0000, 0.0000, 0.0000) 38 O 1.253267 7.770070 21.468303 ( 0.0000, 0.0000, 0.0000) 39 O 5.168961 7.764731 21.466400 ( 0.0000, 0.0000, 0.0000) 40 O -0.052687 6.357862 25.985957 ( 0.0000, 0.0000, 0.0000) 41 O 4.494052 7.834318 24.740963 ( 0.0000, 0.0000, 0.0000) 42 O 1.978315 7.825648 24.621415 ( 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 0.012474 -0.004586 21.463820 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.213261 1.513860 21.473611 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.257404 0.133614 24.965715 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.080042 1.654869 24.682620 ( 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 0.015410 3.107790 21.444679 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209164 4.614896 21.392655 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.074264 4.879658 24.832770 ( 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 0.016325 6.188988 21.446177 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211693 7.818947 21.448622 ( 0.0000, 0.0000, 0.0000) 67 O 3.108816 -0.055416 26.629974 ( 0.0000, 0.0000, 0.0000) 68 O 2.066051 1.677451 24.764889 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.281410 6.320556 24.521737 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.191549 3.340898 25.482692 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.071249 8.021398 25.035493 ( 0.0000, 0.0000, 0.0000) 72 O 3.382510 3.000850 27.067977 ( 0.0000, 0.0000, 0.0000) 73 O 2.075585 5.037348 25.276217 ( 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 12:32:25 -2.17 +inf -537.351186 3 1 iter: 2 12:33:26 -2.43 -2.57 -543.815415 3 1 iter: 3 12:34:26 -2.66 -1.71 -537.331819 3 1 iter: 4 12:35:26 -3.44 -2.74 -537.266328 4 1 iter: 5 12:36:27 -3.98 -3.18 -537.259301 3 1 iter: 6 12:37:27 -4.05 -3.32 -537.254761 3 1 iter: 7 12:38:27 -4.33 -3.29 -537.256325 3 1 iter: 8 12:39:28 -4.43 -3.31 -537.253207 3 1 iter: 9 12:40:28 -4.69 -3.42 -537.253469 2 1 iter: 10 12:41:28 -4.78 -3.48 -537.252679 2 1 iter: 11 12:42:29 -4.81 -3.72 -537.254377 3 1 iter: 12 12:43:29 -5.19 -3.43 -537.252362 3 1 iter: 13 12:44:29 -5.67 -3.97 -537.252277 2 1 iter: 14 12:45:30 -5.71 -4.06 -537.252176 3 1 iter: 15 12:46:30 -5.99 -3.75 -537.252191 3 1 iter: 16 12:47:30 -6.33 -4.07 -537.252079 2 1 iter: 17 12:48:31 -6.68 -4.28 -537.252133 2 1 iter: 18 12:49:31 -6.78 -4.10 -537.252114 2 1 iter: 19 12:50:30 -6.72 -4.24 -537.252136 2 1 iter: 20 12:51:30 -6.63 -4.43 -537.252059 2 1 iter: 21 12:52:26 -6.71 -4.40 -537.252144 2 1 iter: 22 12:53:23 -6.95 -4.53 -537.252096 2 1 iter: 23 12:54:19 -7.06 -4.65 -537.252089 2 1 iter: 24 12:55:12 -7.28 -4.34 -537.252080 2 1 iter: 25 12:56:06 -7.59 -4.79 -537.252075 2 1 Converged after 25 iterations. Dipole moment: (-82.655716, -64.574224, -0.504922) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +413.036138 Potential: -579.942927 External: +0.000000 XC: -394.688759 Entropy (-ST): -1.604670 Local: +25.145808 -------------------------- Free energy: -538.054410 Extrapolated: -537.252075 Dipole-layer corrected work functions: 5.685358, 7.217248 eV Fermi level: -6.45130 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55653 0.49414 0 335 -6.48654 0.39147 0 336 -6.44497 0.32278 0 337 -6.38949 0.23347 1 334 -6.55866 0.49684 1 335 -6.48306 0.38582 1 336 -6.45258 0.33546 1 337 -6.41313 0.27047 No gap Forces in eV/Ang: 0 O -0.00052 0.01573 -0.37148 1 O -0.00229 -0.01044 0.53940 2 O -0.45306 -0.00789 -0.65575 3 O 0.45245 -0.00633 -0.65627 4 O -0.01719 0.01234 -0.01523 5 O 0.02188 -0.09723 0.65973 6 O -0.00308 0.00076 -0.06941 7 O 0.00413 -0.01337 -0.05660 8 O 0.05552 -0.08231 0.09068 9 O -0.01504 -0.10485 0.17374 10 O 0.00671 0.00160 -0.08640 11 O -0.01975 0.02956 0.01106 12 O -0.08324 0.03859 -0.06132 13 O -0.16911 0.00248 -0.07551 14 O -0.00374 -0.00173 -0.30139 15 O 0.00126 0.01410 0.51769 16 O -0.45393 0.00887 -0.65594 17 O 0.45385 0.00702 -0.65397 18 O 0.07050 0.03764 -0.00213 19 O 0.02112 -0.10396 0.27532 20 O -0.05984 0.01175 0.00743 21 O 0.05522 0.01395 0.00259 22 O 0.10345 0.01650 0.09997 23 O 0.04426 0.02690 0.00662 24 O -0.04230 -0.01375 0.02080 25 O 0.01356 0.00770 0.07116 26 O -0.29502 0.08081 0.06907 27 O -0.20148 -0.02359 0.52964 28 O 0.00340 -0.01994 -0.35954 29 O 0.00219 -0.02740 0.45109 30 O -0.44861 -0.00244 -0.66832 31 O 0.45046 -0.00200 -0.66993 32 O 0.06414 0.01361 -0.06863 33 O 0.01240 0.12621 0.58312 34 O 0.02535 -0.04333 -0.10340 35 O -0.02182 -0.03237 -0.09338 36 O 0.17230 0.05567 -0.03702 37 O 0.03400 0.08089 -0.01300 38 O 0.05746 0.06023 -0.04190 39 O -0.03178 0.03447 0.04235 40 O 0.08191 -0.14870 0.07301 41 O -0.00232 0.08330 0.11772 42 O 0.09113 0.04799 0.32972 43 O 0.00283 -0.01095 1.45086 44 O -0.00041 0.00120 1.40467 45 O -0.00086 0.00566 1.41985 46 Ru -0.00028 -0.00297 1.65919 47 Ru 0.00228 0.06395 -2.41412 48 Ru 0.00334 -0.05234 0.06955 49 Ru -0.00103 0.01114 -0.22614 50 Ru 0.00306 0.02391 0.08723 51 Ru -0.03371 0.03168 -0.05728 52 Ru -0.00291 -0.13649 -0.11030 53 Ru -0.12234 0.08677 0.11276 54 Ru 0.00193 -0.00079 1.63082 55 Ru 0.00008 -0.03814 -2.34989 56 Ru -0.00437 -0.10506 0.07689 57 Ru 0.00007 -0.03371 -0.29403 58 Ru 0.00312 -0.02201 0.07836 59 Ru -0.03655 0.07045 -0.11249 60 Ru -0.10441 -0.04051 -0.09526 61 Ru -0.00161 0.00321 1.64644 62 Ru -0.00353 -0.01032 -2.39388 63 Ru -0.00329 0.19236 0.36222 64 Ru -0.00040 0.02399 -0.22705 65 Ru 0.00053 0.08705 0.06375 66 Ru -0.03382 0.06134 -0.00449 67 O 0.21537 -0.04310 -0.08623 68 O -0.12132 0.04699 0.12411 69 Ti -0.06922 0.04333 -0.23535 70 Ti 0.29140 -0.51215 -0.42964 71 Ti 0.12431 -0.09348 0.11232 72 O -0.08960 0.38519 -0.05499 73 O 0.16852 -0.21349 -0.56701 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O Ou O TiTiO O O O Ru O O O Ru Ru Ru O O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O ORu O 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 3.207524 -0.012503 20.148363 ( 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 0.021417 0.112391 23.427440 ( 0.0000, 0.0000, 0.0000) 9 O 3.240758 0.040884 22.777791 ( 0.0000, 0.0000, 0.0000) 10 O 1.242092 1.541011 21.437885 ( 0.0000, 0.0000, 0.0000) 11 O 5.180911 1.549610 21.435625 ( 0.0000, 0.0000, 0.0000) 12 O 0.118536 0.157870 26.036060 ( 0.0000, 0.0000, 0.0000) 13 O 4.513845 1.628956 24.863659 ( 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 3.199072 3.072586 20.166429 ( 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 0.069595 3.185984 23.392432 ( 0.0000, 0.0000, 0.0000) 23 O 3.201027 3.095266 22.540690 ( 0.0000, 0.0000, 0.0000) 24 O 1.269048 4.648473 21.370736 ( 0.0000, 0.0000, 0.0000) 25 O 5.156700 4.647677 21.383251 ( 0.0000, 0.0000, 0.0000) 26 O 0.151619 3.270115 25.747266 ( 0.0000, 0.0000, 0.0000) 27 O 4.477459 4.797155 24.742916 ( 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 3.199428 6.230547 20.175822 ( 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 0.051594 6.077583 23.375250 ( 0.0000, 0.0000, 0.0000) 37 O 3.189113 6.180165 22.677695 ( 0.0000, 0.0000, 0.0000) 38 O 1.254906 7.771605 21.471337 ( 0.0000, 0.0000, 0.0000) 39 O 5.169377 7.764923 21.468165 ( 0.0000, 0.0000, 0.0000) 40 O -0.039205 6.357754 25.993793 ( 0.0000, 0.0000, 0.0000) 41 O 4.491987 7.828271 24.738063 ( 0.0000, 0.0000, 0.0000) 42 O 1.978356 7.821305 24.632576 ( 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 0.012681 -0.003467 21.465493 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.212197 1.518479 21.474544 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.256750 0.128863 24.963611 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.078036 1.656059 24.681468 ( 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 0.016928 3.109789 21.446360 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210538 4.617252 21.394214 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.078997 4.880098 24.834902 ( 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 0.017972 6.190483 21.450866 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211496 7.819021 21.447882 ( 0.0000, 0.0000, 0.0000) 67 O 3.114629 -0.050825 26.629611 ( 0.0000, 0.0000, 0.0000) 68 O 2.066403 1.676921 24.765443 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.284185 6.312674 24.517020 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195591 3.336751 25.478178 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.073190 8.021973 25.043090 ( 0.0000, 0.0000, 0.0000) 72 O 3.380243 3.015149 27.070512 ( 0.0000, 0.0000, 0.0000) 73 O 2.063531 5.014052 25.246017 ( 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 12:58:21 -2.18 +inf -537.350507 3 1 iter: 2 12:59:21 -2.61 -2.78 -540.195858 3 1 iter: 3 13:00:21 -3.05 -1.85 -537.343789 3 1 iter: 4 13:01:22 -3.41 -2.85 -537.304996 3 1 iter: 5 13:02:22 -3.97 -3.11 -537.302969 3 1 iter: 6 13:03:22 -4.10 -3.21 -537.299317 3 1 iter: 7 13:04:24 -4.40 -3.37 -537.297934 3 1 iter: 8 13:05:24 -4.47 -3.47 -537.297235 2 1 iter: 9 13:06:24 -4.62 -3.56 -537.304508 3 1 iter: 10 13:07:25 -4.84 -3.12 -537.296964 3 1 iter: 11 13:08:25 -4.95 -3.67 -537.297726 3 1 iter: 12 13:09:26 -5.18 -3.62 -537.296871 3 1 iter: 13 13:10:27 -5.32 -3.85 -537.297049 3 1 iter: 14 13:11:27 -5.56 -4.00 -537.297013 2 1 iter: 15 13:12:28 -5.86 -3.88 -537.297576 2 1 iter: 16 13:13:29 -6.03 -3.69 -537.296870 2 1 iter: 17 13:14:29 -6.23 -4.11 -537.296914 2 1 iter: 18 13:15:29 -6.26 -4.07 -537.296771 3 1 iter: 19 13:16:31 -6.51 -4.22 -537.296798 2 1 iter: 20 13:17:31 -6.53 -4.32 -537.296746 2 1 iter: 21 13:18:30 -6.49 -4.27 -537.296825 2 1 iter: 22 13:19:31 -6.97 -4.27 -537.296710 2 1 iter: 23 13:20:31 -6.69 -4.50 -537.296737 2 1 iter: 24 13:21:30 -6.93 -4.49 -537.296715 2 1 iter: 25 13:22:31 -7.31 -4.84 -537.296732 2 1 iter: 26 13:23:31 -7.80 -4.81 -537.296712 2 1 Converged after 26 iterations. Dipole moment: (-84.089365, -64.777113, -0.506767) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +412.971402 Potential: -579.936695 External: +0.000000 XC: -394.677367 Entropy (-ST): -1.604700 Local: +25.148298 -------------------------- Free energy: -538.099062 Extrapolated: -537.296712 Dipole-layer corrected work functions: 5.685462, 7.222948 eV Fermi level: -6.45420 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56016 0.49506 0 335 -6.49060 0.39334 0 336 -6.44338 0.31531 0 337 -6.39143 0.23201 1 334 -6.56180 0.49715 1 335 -6.48826 0.38955 1 336 -6.45570 0.33583 1 337 -6.41645 0.27115 No gap Forces in eV/Ang: 0 O -0.00003 0.01583 -0.37290 1 O -0.00198 -0.01062 0.53903 2 O -0.45348 -0.00750 -0.65564 3 O 0.45276 -0.00613 -0.65624 4 O -0.01847 0.02219 -0.01558 5 O 0.02140 -0.09208 0.66929 6 O -0.00528 0.00097 -0.06722 7 O 0.00743 -0.01094 -0.05322 8 O 0.05517 -0.06669 0.09611 9 O 0.00739 -0.08436 0.16449 10 O 0.00565 -0.00165 -0.08712 11 O -0.01635 0.01885 0.00710 12 O -0.06892 0.04683 -0.07197 13 O -0.14702 0.01840 -0.08361 14 O -0.00338 0.00053 -0.30344 15 O 0.00022 0.01347 0.51961 16 O -0.45447 0.00883 -0.65612 17 O 0.45426 0.00708 -0.65425 18 O 0.06617 0.01803 -0.01604 19 O 0.02065 -0.09428 0.28627 20 O -0.05798 0.01131 0.00261 21 O 0.05443 0.01340 0.00032 22 O 0.07484 0.01410 0.12055 23 O 0.04445 0.02547 -0.03335 24 O -0.04945 -0.00699 0.01784 25 O -0.00018 0.01399 0.06915 26 O -0.31353 0.09218 0.06362 27 O -0.14583 -0.04839 0.56414 28 O 0.00333 -0.01913 -0.36084 29 O 0.00151 -0.02748 0.44813 30 O -0.44906 -0.00270 -0.66822 31 O 0.45087 -0.00222 -0.66993 32 O 0.06084 0.02849 -0.06698 33 O 0.01515 0.13054 0.60846 34 O 0.02311 -0.03948 -0.10284 35 O -0.01927 -0.03084 -0.09168 36 O 0.14835 0.06330 -0.02313 37 O 0.02939 0.06880 -0.08460 38 O 0.03504 0.04630 -0.06807 39 O -0.02541 0.04422 0.04109 40 O 0.05787 -0.15645 0.01914 41 O 0.02632 0.10069 0.13554 42 O 0.05455 0.05660 0.33705 43 O 0.00287 -0.01045 1.44921 44 O -0.00063 0.00180 1.40498 45 O -0.00072 0.00431 1.42037 46 Ru -0.00032 -0.00344 1.65940 47 Ru 0.00248 0.06150 -2.41269 48 Ru 0.00302 -0.05020 0.08839 49 Ru -0.00182 0.00814 -0.22060 50 Ru -0.00155 0.01841 0.08348 51 Ru -0.02037 -0.00084 -0.05420 52 Ru -0.02123 -0.09720 -0.09460 53 Ru -0.10304 0.06164 0.13887 54 Ru 0.00167 0.00007 1.63142 55 Ru 0.00070 -0.03685 -2.35033 56 Ru -0.00110 -0.09806 0.09224 57 Ru -0.00053 -0.03031 -0.28510 58 Ru -0.00581 -0.02246 0.05807 59 Ru -0.03147 0.04479 -0.11717 60 Ru -0.20799 -0.06479 -0.12066 61 Ru -0.00146 0.00296 1.64732 62 Ru -0.00365 -0.00896 -2.39338 63 Ru -0.00111 0.18543 0.35901 64 Ru -0.00209 0.01872 -0.21826 65 Ru -0.00103 0.07618 0.01713 66 Ru -0.02137 0.07305 -0.00374 67 O 0.21646 -0.04121 -0.09816 68 O -0.15911 0.01576 0.13323 69 Ti -0.10339 0.11083 -0.14428 70 Ti 0.30238 -0.57344 -0.36050 71 Ti 0.09054 -0.12798 0.09436 72 O -0.09705 0.37007 -0.15867 73 O 0.26368 -0.16725 -0.55418 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O ORu O TiTiO O O O Ru O O O Ru Ru Ru O O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O ORu O 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 3.206982 -0.010844 20.150224 ( 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 0.022871 0.110774 23.429358 ( 0.0000, 0.0000, 0.0000) 9 O 3.235789 0.038436 22.776572 ( 0.0000, 0.0000, 0.0000) 10 O 1.241692 1.542480 21.438493 ( 0.0000, 0.0000, 0.0000) 11 O 5.180955 1.552503 21.438287 ( 0.0000, 0.0000, 0.0000) 12 O 0.108558 0.162623 26.038751 ( 0.0000, 0.0000, 0.0000) 13 O 4.511183 1.627449 24.856743 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.200722 3.075268 20.168635 ( 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 0.073134 3.188158 23.393133 ( 0.0000, 0.0000, 0.0000) 23 O 3.199051 3.098214 22.546111 ( 0.0000, 0.0000, 0.0000) 24 O 1.271083 4.650313 21.372449 ( 0.0000, 0.0000, 0.0000) 25 O 5.157890 4.649446 21.387617 ( 0.0000, 0.0000, 0.0000) 26 O 0.142359 3.268132 25.747392 ( 0.0000, 0.0000, 0.0000) 27 O 4.473380 4.803734 24.747047 ( 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 3.201285 6.230154 20.174722 ( 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 0.058354 6.078414 23.378992 ( 0.0000, 0.0000, 0.0000) 37 O 3.190678 6.182362 22.678282 ( 0.0000, 0.0000, 0.0000) 38 O 1.256427 7.773057 21.473821 ( 0.0000, 0.0000, 0.0000) 39 O 5.169776 7.765312 21.469981 ( 0.0000, 0.0000, 0.0000) 40 O -0.026079 6.357078 26.000985 ( 0.0000, 0.0000, 0.0000) 41 O 4.490199 7.822906 24.735751 ( 0.0000, 0.0000, 0.0000) 42 O 1.978258 7.817217 24.644600 ( 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 0.012849 -0.002362 21.467345 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.211212 1.522673 21.475289 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.255953 0.124291 24.961298 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.075911 1.657164 24.680987 ( 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 0.018309 3.111660 21.448018 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.211793 4.619537 21.395286 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.082234 4.880141 24.836408 ( 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 0.019544 6.192110 21.455123 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211332 7.819378 21.447154 ( 0.0000, 0.0000, 0.0000) 67 O 3.120921 -0.046400 26.628956 ( 0.0000, 0.0000, 0.0000) 68 O 2.066026 1.676201 24.766499 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.286151 6.305881 24.512669 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.200419 3.330646 25.472817 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.075038 8.021801 25.050542 ( 0.0000, 0.0000, 0.0000) 72 O 3.377803 3.029891 27.072091 ( 0.0000, 0.0000, 0.0000) 73 O 2.053355 4.990973 25.214972 ( 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 13:25:55 -2.20 +inf -537.490597 3 1 iter: 2 13:26:55 -2.22 -2.52 -550.359115 3 1 iter: 3 13:27:56 -2.57 -1.57 -537.498285 4 1 iter: 4 13:28:56 -3.02 -2.51 -537.352991 3 1 iter: 5 13:29:56 -3.53 -3.03 -537.343168 3 1 iter: 6 13:30:57 -3.86 -3.28 -537.344186 3 1 iter: 7 13:31:53 -4.45 -3.20 -537.340942 3 1 iter: 8 13:32:48 -4.36 -3.40 -537.338140 3 1 iter: 9 13:33:43 -4.48 -3.61 -537.339956 2 1 iter: 10 13:34:38 -4.88 -3.33 -537.339118 2 1 iter: 11 13:35:34 -4.97 -3.38 -537.338237 3 1 iter: 12 13:36:30 -4.99 -3.72 -537.338302 3 1 iter: 13 13:37:25 -5.31 -3.67 -537.337949 3 1 iter: 14 13:38:20 -5.80 -3.98 -537.337856 2 1 iter: 15 13:39:16 -5.99 -4.09 -537.337968 2 1 iter: 16 13:40:11 -6.20 -3.97 -537.337784 2 1 iter: 17 13:41:06 -6.30 -3.92 -537.337799 2 1 iter: 18 13:42:02 -6.40 -4.08 -537.337780 2 1 iter: 19 13:42:56 -6.83 -4.20 -537.337750 2 1 iter: 20 13:43:49 -6.65 -4.36 -537.337713 2 1 iter: 21 13:44:42 -6.41 -4.39 -537.337760 2 1 iter: 22 13:45:35 -6.74 -4.37 -537.337671 2 1 iter: 23 13:46:35 -6.86 -4.61 -537.337688 2 1 iter: 24 13:47:36 -7.05 -4.84 -537.337711 2 1 iter: 25 13:48:36 -7.35 -4.51 -537.337684 2 1 iter: 26 13:49:37 -7.55 -4.91 -537.337668 2 1 Converged after 26 iterations. Dipole moment: (-85.337322, -64.968936, -0.508455) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +412.999485 Potential: -579.992145 External: +0.000000 XC: -394.685625 Entropy (-ST): -1.604652 Local: +25.142943 -------------------------- Free energy: -538.139994 Extrapolated: -537.337668 Dipole-layer corrected work functions: 5.685533, 7.228142 eV Fermi level: -6.45684 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56357 0.49606 0 335 -6.49441 0.39524 0 336 -6.44108 0.30713 0 337 -6.39318 0.23068 1 334 -6.56472 0.49752 1 335 -6.49312 0.39315 1 336 -6.45855 0.33619 1 337 -6.41954 0.27189 No gap Forces in eV/Ang: 0 O 0.00044 0.01590 -0.37355 1 O -0.00164 -0.01050 0.53879 2 O -0.45350 -0.00725 -0.65577 3 O 0.45267 -0.00608 -0.65643 4 O -0.01849 0.03426 -0.01516 5 O 0.02058 -0.08729 0.68089 6 O -0.00704 0.00099 -0.06511 7 O 0.01024 -0.00851 -0.04992 8 O 0.05464 -0.05289 0.09897 9 O 0.02422 -0.06757 0.16160 10 O 0.00469 -0.00653 -0.08528 11 O -0.01473 0.01027 0.00760 12 O -0.04181 0.02404 -0.07886 13 O -0.13635 0.04171 -0.07829 14 O -0.00288 0.00256 -0.30469 15 O -0.00083 0.01249 0.52125 16 O -0.45457 0.00858 -0.65655 17 O 0.45428 0.00696 -0.65483 18 O 0.05608 -0.00165 -0.03072 19 O 0.01961 -0.08533 0.29945 20 O -0.05618 0.01073 -0.00123 21 O 0.05374 0.01281 -0.00073 22 O 0.04320 0.01161 0.13529 23 O 0.05260 0.03659 -0.05150 24 O -0.05250 0.00028 0.01065 25 O -0.01040 0.01262 0.05571 26 O -0.31267 0.10434 0.05869 27 O -0.07683 -0.09274 0.55325 28 O 0.00321 -0.01841 -0.36110 29 O 0.00070 -0.02743 0.44560 30 O -0.44915 -0.00261 -0.66840 31 O 0.45087 -0.00210 -0.67017 32 O 0.05549 0.04214 -0.06241 33 O 0.01677 0.13414 0.63403 34 O 0.02121 -0.03531 -0.10183 35 O -0.01699 -0.02913 -0.08947 36 O 0.11651 0.07693 -0.02101 37 O 0.02475 0.05463 -0.14720 38 O 0.01204 0.03160 -0.09293 39 O -0.02103 0.05159 0.03587 40 O 0.01595 -0.16119 -0.00940 41 O 0.06019 0.08671 0.13751 42 O 0.04353 0.07496 0.31398 43 O 0.00287 -0.00959 1.44762 44 O -0.00084 0.00162 1.40521 45 O -0.00059 0.00329 1.42081 46 Ru -0.00036 -0.00357 1.65930 47 Ru 0.00268 0.05916 -2.41115 48 Ru 0.00252 -0.04723 0.10561 49 Ru -0.00262 0.00462 -0.21418 50 Ru -0.00475 0.01555 0.07909 51 Ru -0.00914 -0.02546 -0.04499 52 Ru -0.03505 -0.05704 -0.07999 53 Ru -0.08318 0.03639 0.15845 54 Ru 0.00140 0.00035 1.63166 55 Ru 0.00130 -0.03572 -2.34991 56 Ru 0.00232 -0.09281 0.10601 57 Ru -0.00113 -0.02774 -0.27594 58 Ru -0.01137 -0.01916 0.04248 59 Ru -0.02598 0.02325 -0.11300 60 Ru -0.29274 -0.09060 -0.13784 61 Ru -0.00133 0.00293 1.64768 62 Ru -0.00360 -0.00756 -2.39227 63 Ru 0.00141 0.17977 0.35470 64 Ru -0.00362 0.01486 -0.20915 65 Ru -0.00064 0.06413 -0.02265 66 Ru -0.00948 0.08269 -0.00421 67 O 0.19563 -0.05808 -0.10015 68 O -0.19152 -0.01563 0.13890 69 Ti -0.14289 0.16080 -0.07229 70 Ti 0.30368 -0.60189 -0.30341 71 Ti 0.05333 -0.14577 0.07734 72 O -0.07451 0.35494 -0.23445 73 O 0.37406 -0.06914 -0.50257 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O ORu O TiTiO O O O Ru O O O Ru Ru Ru O O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O ORu O 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 3.206373 -0.008950 20.151973 ( 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 0.024571 0.108997 23.431740 ( 0.0000, 0.0000, 0.0000) 9 O 3.231172 0.035773 22.776318 ( 0.0000, 0.0000, 0.0000) 10 O 1.241354 1.543864 21.438662 ( 0.0000, 0.0000, 0.0000) 11 O 5.180899 1.555388 21.440950 ( 0.0000, 0.0000, 0.0000) 12 O 0.098803 0.167226 26.040944 ( 0.0000, 0.0000, 0.0000) 13 O 4.507778 1.626469 24.849718 ( 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 3.202531 3.077709 20.170588 ( 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 0.076574 3.190319 23.394583 ( 0.0000, 0.0000, 0.0000) 23 O 3.197483 3.101387 22.551140 ( 0.0000, 0.0000, 0.0000) 24 O 1.272838 4.652155 21.374085 ( 0.0000, 0.0000, 0.0000) 25 O 5.158957 4.651157 21.391998 ( 0.0000, 0.0000, 0.0000) 26 O 0.131783 3.266794 25.747744 ( 0.0000, 0.0000, 0.0000) 27 O 4.469321 4.809297 24.753586 ( 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 3.203360 6.230042 20.173363 ( 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 0.065332 6.079769 23.382419 ( 0.0000, 0.0000, 0.0000) 37 O 3.192342 6.184750 22.677961 ( 0.0000, 0.0000, 0.0000) 38 O 1.257859 7.774482 21.475572 ( 0.0000, 0.0000, 0.0000) 39 O 5.170082 7.765973 21.471865 ( 0.0000, 0.0000, 0.0000) 40 O -0.013538 6.355513 26.007894 ( 0.0000, 0.0000, 0.0000) 41 O 4.488875 7.817957 24.734083 ( 0.0000, 0.0000, 0.0000) 42 O 1.978508 7.813679 24.657739 ( 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 0.012991 -0.001194 21.469545 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210249 1.526509 21.475832 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.255017 0.119772 24.958571 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.073482 1.658270 24.681426 ( 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 0.019578 3.113412 21.449828 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.212869 4.621877 21.395744 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.083654 4.879574 24.837116 ( 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 0.021066 6.194001 21.459017 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211165 7.820163 21.446408 ( 0.0000, 0.0000, 0.0000) 67 O 3.127792 -0.042540 26.627950 ( 0.0000, 0.0000, 0.0000) 68 O 2.064597 1.675268 24.768315 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.286915 6.300249 24.508190 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.206551 3.321768 25.465697 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.076873 8.020816 25.058029 ( 0.0000, 0.0000, 0.0000) 72 O 3.375492 3.045838 27.072672 ( 0.0000, 0.0000, 0.0000) 73 O 2.046081 4.968687 25.182562 ( 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 13:52:03 -2.17 +inf -537.559383 3 1 iter: 2 13:53:04 -2.15 -2.49 -552.893199 4 1 iter: 3 13:54:04 -2.49 -1.54 -537.562877 4 1 iter: 4 13:55:05 -2.94 -2.49 -537.398407 3 1 iter: 5 13:56:05 -3.50 -2.95 -537.385907 3 1 iter: 6 13:57:05 -3.86 -3.26 -537.383686 3 1 iter: 7 13:58:06 -4.42 -3.30 -537.382021 3 1 iter: 8 13:59:06 -4.29 -3.37 -537.379335 3 1 iter: 9 14:00:06 -4.53 -3.60 -537.380436 2 1 iter: 10 14:01:08 -4.84 -3.41 -537.380588 2 1 iter: 11 14:02:08 -4.90 -3.38 -537.379645 3 1 iter: 12 14:03:16 -5.13 -3.79 -537.379945 3 1 iter: 13 14:04:17 -5.38 -3.62 -537.379254 3 1 iter: 14 14:05:17 -5.80 -4.05 -537.379200 2 1 iter: 15 14:06:17 -5.98 -4.11 -537.379284 2 1 iter: 16 14:07:18 -6.10 -3.99 -537.379126 2 1 iter: 17 14:08:18 -6.48 -3.98 -537.379115 2 1 iter: 18 14:09:18 -6.50 -4.16 -537.379178 3 1 iter: 19 14:10:18 -6.73 -4.07 -537.379079 2 1 iter: 20 14:11:18 -6.59 -4.39 -537.379056 2 1 iter: 21 14:12:18 -6.48 -4.38 -537.379082 2 1 iter: 22 14:13:17 -6.86 -4.50 -537.379021 2 1 iter: 23 14:14:14 -7.09 -4.64 -537.379043 2 1 iter: 24 14:15:10 -7.08 -4.83 -537.379064 2 1 iter: 25 14:16:06 -7.32 -4.47 -537.379028 2 1 iter: 26 14:17:03 -7.60 -4.92 -537.379017 2 1 Converged after 26 iterations. Dipole moment: (-86.366942, -65.102154, -0.511117) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +413.010553 Potential: -580.034345 External: +0.000000 XC: -394.689955 Entropy (-ST): -1.604483 Local: +25.136972 -------------------------- Free energy: -538.181258 Extrapolated: -537.379017 Dipole-layer corrected work functions: 5.685663, 7.236347 eV Fermi level: -6.46100 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56850 0.49702 0 335 -6.49972 0.39706 0 336 -6.44020 0.29878 0 337 -6.39645 0.22933 1 334 -6.56918 0.49788 1 335 -6.49934 0.39645 1 336 -6.46284 0.33639 1 337 -6.42419 0.27266 No gap Forces in eV/Ang: 0 O 0.00087 0.01608 -0.37423 1 O -0.00130 -0.01038 0.53885 2 O -0.45343 -0.00708 -0.65576 3 O 0.45250 -0.00612 -0.65649 4 O -0.01703 0.04471 -0.01527 5 O 0.01915 -0.08234 0.69356 6 O -0.00833 0.00085 -0.06336 7 O 0.01249 -0.00604 -0.04704 8 O 0.05686 -0.04059 0.10002 9 O 0.04010 -0.03484 0.15023 10 O 0.00449 -0.00817 -0.07880 11 O -0.01204 -0.00180 0.00937 12 O -0.01273 -0.02467 -0.08457 13 O -0.12853 0.05912 -0.07312 14 O -0.00229 0.00445 -0.30599 15 O -0.00192 0.01156 0.52282 16 O -0.45457 0.00824 -0.65673 17 O 0.45424 0.00677 -0.65523 18 O 0.04086 -0.02327 -0.04118 19 O 0.01797 -0.07664 0.31411 20 O -0.05456 0.01005 -0.00480 21 O 0.05328 0.01228 -0.00105 22 O 0.00920 0.00591 0.13704 23 O 0.06755 0.04153 -0.07389 24 O -0.05059 0.00647 -0.00056 25 O -0.00602 0.01662 0.04553 26 O -0.29595 0.09181 0.05508 27 O 0.00522 -0.13678 0.50741 28 O 0.00306 -0.01784 -0.36137 29 O -0.00030 -0.02740 0.44294 30 O -0.44917 -0.00238 -0.66840 31 O 0.45075 -0.00182 -0.67021 32 O 0.04496 0.05424 -0.05214 33 O 0.01732 0.13727 0.65574 34 O 0.01962 -0.03077 -0.10096 35 O -0.01497 -0.02726 -0.08716 36 O 0.08354 0.09003 -0.02988 37 O 0.02201 0.04401 -0.20120 38 O -0.00810 0.02194 -0.10614 39 O -0.01613 0.05664 0.02818 40 O -0.04987 -0.18632 -0.04392 41 O 0.09643 0.07574 0.13977 42 O 0.06266 0.07318 0.26738 43 O 0.00278 -0.00864 1.44570 44 O -0.00101 0.00100 1.40495 45 O -0.00048 0.00255 1.42051 46 Ru -0.00039 -0.00359 1.65919 47 Ru 0.00287 0.05705 -2.41039 48 Ru 0.00184 -0.04321 0.12044 49 Ru -0.00342 0.00074 -0.20674 50 Ru -0.00797 0.01292 0.07067 51 Ru 0.00285 -0.04474 -0.03053 52 Ru -0.04642 -0.01823 -0.05826 53 Ru -0.06158 0.00855 0.17150 54 Ru 0.00112 0.00042 1.63184 55 Ru 0.00188 -0.03435 -2.34974 56 Ru 0.00610 -0.08945 0.11742 57 Ru -0.00189 -0.02541 -0.26669 58 Ru -0.01631 -0.01393 0.02679 59 Ru -0.01852 0.00126 -0.10408 60 Ru -0.34071 -0.10689 -0.14244 61 Ru -0.00124 0.00303 1.64796 62 Ru -0.00335 -0.00661 -2.39178 63 Ru 0.00460 0.17559 0.34777 64 Ru -0.00509 0.01207 -0.19991 65 Ru -0.00118 0.04883 -0.06108 66 Ru 0.00324 0.08871 -0.00499 67 O 0.18145 -0.08063 -0.10484 68 O -0.21471 -0.05015 0.14214 69 Ti -0.17603 0.18739 -0.01263 70 Ti 0.28139 -0.57903 -0.21340 71 Ti 0.00960 -0.15509 0.04969 72 O -0.05369 0.32728 -0.31736 73 O 0.44833 0.01798 -0.42495 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O ORu O TiTiO O O O Ru O O O Ru Ru Ru O O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O ORu O 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 3.205697 -0.006768 20.153531 ( 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 0.026669 0.106973 23.434749 ( 0.0000, 0.0000, 0.0000) 9 O 3.227083 0.033116 22.777290 ( 0.0000, 0.0000, 0.0000) 10 O 1.241116 1.545171 21.438273 ( 0.0000, 0.0000, 0.0000) 11 O 5.180727 1.558159 21.443610 ( 0.0000, 0.0000, 0.0000) 12 O 0.089465 0.171108 26.042425 ( 0.0000, 0.0000, 0.0000) 13 O 4.503295 1.626115 24.842569 ( 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 3.204474 3.079764 20.172236 ( 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 0.079826 3.192388 23.396869 ( 0.0000, 0.0000, 0.0000) 23 O 3.196635 3.104736 22.555459 ( 0.0000, 0.0000, 0.0000) 24 O 1.274250 4.653954 21.375535 ( 0.0000, 0.0000, 0.0000) 25 O 5.160106 4.652886 21.396452 ( 0.0000, 0.0000, 0.0000) 26 O 0.119652 3.265950 25.748460 ( 0.0000, 0.0000, 0.0000) 27 O 4.465548 4.813389 24.763000 ( 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 3.205641 6.230311 20.171740 ( 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 0.072572 6.081843 23.385187 ( 0.0000, 0.0000, 0.0000) 37 O 3.194163 6.187460 22.676460 ( 0.0000, 0.0000, 0.0000) 38 O 1.259208 7.775974 21.476480 ( 0.0000, 0.0000, 0.0000) 39 O 5.170258 7.766984 21.473799 ( 0.0000, 0.0000, 0.0000) 40 O -0.002348 6.352305 26.014214 ( 0.0000, 0.0000, 0.0000) 41 O 4.488283 7.813736 24.733396 ( 0.0000, 0.0000, 0.0000) 42 O 1.979785 7.810599 24.671991 ( 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 0.013088 0.000054 21.472158 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209340 1.529895 21.476170 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.253917 0.115325 24.955402 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.070661 1.659334 24.683075 ( 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 0.020684 3.115008 21.451833 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213720 4.624259 21.395394 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.083077 4.878311 24.836879 ( 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 0.022487 6.196200 21.462374 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211011 7.821504 21.445643 ( 0.0000, 0.0000, 0.0000) 67 O 3.135617 -0.039625 26.626364 ( 0.0000, 0.0000, 0.0000) 68 O 2.061815 1.673980 24.771169 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.286096 6.295928 24.503359 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.214124 3.309814 25.456738 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.078575 8.018804 25.065333 ( 0.0000, 0.0000, 0.0000) 72 O 3.373278 3.063212 27.071620 ( 0.0000, 0.0000, 0.0000) 73 O 2.042361 4.947490 25.148845 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:19:18 -2.12 +inf -537.733962 3 1 iter: 2 14:20:15 -1.94 -2.37 -563.310299 36 1 iter: 3 14:21:11 -2.27 -1.47 -537.746149 4 1 iter: 4 14:22:07 -2.72 -2.38 -537.473133 4 1 iter: 5 14:23:03 -3.37 -2.74 -537.437360 3 1 iter: 6 14:23:59 -3.67 -3.07 -537.427777 3 1 iter: 7 14:24:56 -4.20 -3.36 -537.425834 2 1 iter: 8 14:25:51 -4.23 -3.38 -537.423133 2 1 iter: 9 14:26:46 -4.53 -3.56 -537.423031 2 1 iter: 10 14:27:39 -4.74 -3.58 -537.422968 3 1 iter: 11 14:28:33 -4.85 -3.64 -537.423426 3 1 iter: 12 14:29:26 -5.09 -3.66 -537.423634 3 1 iter: 13 14:30:23 -5.56 -3.62 -537.422848 2 1 iter: 14 14:31:23 -5.77 -3.84 -537.422982 2 1 iter: 15 14:32:23 -5.89 -3.86 -537.422793 2 1 iter: 16 14:33:23 -6.09 -4.10 -537.422797 2 1 iter: 17 14:34:24 -6.39 -4.19 -537.422805 2 1 iter: 18 14:35:24 -6.63 -4.19 -537.422836 2 1 iter: 19 14:36:25 -6.72 -4.23 -537.422776 2 1 iter: 20 14:37:25 -6.78 -4.18 -537.422848 2 1 iter: 21 14:38:25 -6.74 -4.28 -537.422790 2 1 iter: 22 14:39:26 -6.83 -4.40 -537.422795 2 1 iter: 23 14:40:26 -6.97 -4.60 -537.422778 2 1 iter: 24 14:41:27 -7.06 -4.43 -537.422782 2 1 iter: 25 14:42:28 -7.26 -4.68 -537.422740 2 1 iter: 26 14:43:28 -7.42 -4.59 -537.422772 2 1 Converged after 26 iterations. Dipole moment: (-87.104141, -65.163680, -0.514955) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +412.995690 Potential: -580.060717 External: +0.000000 XC: -394.694769 Entropy (-ST): -1.604085 Local: +25.139067 -------------------------- Free energy: -538.224815 Extrapolated: -537.422772 Dipole-layer corrected work functions: 5.685183, 7.247511 eV Fermi level: -6.46635 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57480 0.49824 0 335 -6.50613 0.39878 0 336 -6.44044 0.29039 0 337 -6.40091 0.22801 1 334 -6.57504 0.49853 1 335 -6.50654 0.39943 1 336 -6.46852 0.33696 1 337 -6.43006 0.27351 No gap Forces in eV/Ang: 0 O 0.00122 0.01630 -0.37374 1 O -0.00096 -0.01086 0.53940 2 O -0.45296 -0.00694 -0.65531 3 O 0.45198 -0.00620 -0.65609 4 O -0.01175 0.05049 -0.02506 5 O 0.01700 -0.07728 0.70908 6 O -0.00908 0.00064 -0.06171 7 O 0.01408 -0.00349 -0.04437 8 O 0.05744 -0.02747 0.09204 9 O 0.05841 0.01724 0.12297 10 O 0.00480 -0.00827 -0.06614 11 O -0.00572 -0.01863 0.01531 12 O 0.02138 -0.06118 -0.09623 13 O -0.08492 0.05680 -0.04469 14 O -0.00156 0.00625 -0.30622 15 O -0.00303 0.01137 0.52465 16 O -0.45408 0.00819 -0.65624 17 O 0.45378 0.00690 -0.65505 18 O 0.02241 -0.04352 -0.05553 19 O 0.01565 -0.06840 0.33174 20 O -0.05336 0.00941 -0.00734 21 O 0.05332 0.01194 0.00004 22 O -0.02429 -0.00362 0.12006 23 O 0.07570 0.02957 -0.12548 24 O -0.05035 0.00863 -0.01562 25 O 0.00566 0.02543 0.03859 26 O -0.28220 0.06937 0.04704 27 O 0.08189 -0.11957 0.46735 28 O 0.00284 -0.01745 -0.36087 29 O -0.00154 -0.02762 0.44069 30 O -0.44880 -0.00241 -0.66787 31 O 0.45021 -0.00180 -0.66968 32 O 0.02586 0.06441 -0.03351 33 O 0.01655 0.13984 0.67492 34 O 0.01826 -0.02601 -0.09972 35 O -0.01318 -0.02535 -0.08430 36 O 0.02504 0.06905 -0.05107 37 O 0.01827 0.03240 -0.24355 38 O -0.02652 0.01684 -0.11005 39 O -0.01182 0.05797 0.01673 40 O -0.07999 -0.17773 -0.09234 41 O 0.13526 0.06500 0.14424 42 O 0.04750 0.05647 0.23470 43 O 0.00258 -0.00828 1.44622 44 O -0.00112 0.00064 1.40691 45 O -0.00040 0.00199 1.42201 46 Ru -0.00040 -0.00409 1.65964 47 Ru 0.00301 0.05533 -2.40514 48 Ru 0.00101 -0.03833 0.13405 49 Ru -0.00411 -0.00355 -0.19690 50 Ru -0.01078 0.01050 0.05800 51 Ru 0.01511 -0.05920 -0.00686 52 Ru -0.05212 0.01980 -0.03538 53 Ru -0.04093 -0.02119 0.17174 54 Ru 0.00083 0.00095 1.63257 55 Ru 0.00242 -0.03216 -2.34535 56 Ru 0.01002 -0.08810 0.12793 57 Ru -0.00273 -0.02330 -0.25662 58 Ru -0.01860 -0.00606 0.01243 59 Ru -0.00697 -0.01932 -0.08622 60 Ru -0.34098 -0.11545 -0.13175 61 Ru -0.00120 0.00317 1.64884 62 Ru -0.00283 -0.00684 -2.38748 63 Ru 0.00842 0.17361 0.33878 64 Ru -0.00634 0.01002 -0.18968 65 Ru -0.00057 0.03171 -0.09489 66 Ru 0.01651 0.09605 -0.00817 67 O 0.18575 -0.09142 -0.09846 68 O -0.22488 -0.09119 0.14155 69 Ti -0.19267 0.18107 0.04135 70 Ti 0.21860 -0.46569 -0.09460 71 Ti -0.03832 -0.15254 0.00835 72 O -0.05611 0.26846 -0.37921 73 O 0.44442 0.00852 -0.36800 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O ORu O TiTiO O O O Ru O O O Ru Ru Ru O O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O ORu O 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 3.205050 -0.004390 20.154716 ( 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 0.029053 0.104877 23.438095 ( 0.0000, 0.0000, 0.0000) 9 O 3.223687 0.031072 22.778947 ( 0.0000, 0.0000, 0.0000) 10 O 1.240978 1.546397 21.437555 ( 0.0000, 0.0000, 0.0000) 11 O 5.180543 1.560608 21.446294 ( 0.0000, 0.0000, 0.0000) 12 O 0.080962 0.174192 26.043110 ( 0.0000, 0.0000, 0.0000) 13 O 4.498661 1.626080 24.835898 ( 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 3.206340 3.081317 20.173436 ( 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 0.082626 3.194230 23.399533 ( 0.0000, 0.0000, 0.0000) 23 O 3.196397 3.107901 22.558394 ( 0.0000, 0.0000, 0.0000) 24 O 1.275308 4.655651 21.376657 ( 0.0000, 0.0000, 0.0000) 25 O 5.161446 4.654709 21.400873 ( 0.0000, 0.0000, 0.0000) 26 O 0.106457 3.265320 25.749381 ( 0.0000, 0.0000, 0.0000) 27 O 4.462549 4.816908 24.774586 ( 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 3.207836 6.230958 20.170135 ( 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 0.079214 6.083981 23.387062 ( 0.0000, 0.0000, 0.0000) 37 O 3.196043 6.190300 22.673784 ( 0.0000, 0.0000, 0.0000) 38 O 1.260344 7.777504 21.476694 ( 0.0000, 0.0000, 0.0000) 39 O 5.170343 7.768252 21.475623 ( 0.0000, 0.0000, 0.0000) 40 O 0.007654 6.348183 26.019407 ( 0.0000, 0.0000, 0.0000) 41 O 4.488638 7.810176 24.733650 ( 0.0000, 0.0000, 0.0000) 42 O 1.981412 7.807724 24.686880 ( 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 0.013132 0.001332 21.474950 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208582 1.532765 21.476581 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.252714 0.111282 24.952066 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067686 1.660116 24.685610 ( 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 0.021640 3.116517 21.453881 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214480 4.626503 21.394562 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.081240 4.876485 24.836042 ( 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 0.023812 6.198491 21.465013 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210966 7.823373 21.444828 ( 0.0000, 0.0000, 0.0000) 67 O 3.144350 -0.037533 26.624470 ( 0.0000, 0.0000, 0.0000) 68 O 2.057967 1.672058 24.774827 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.283972 6.292476 24.498654 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.221948 3.297129 25.447446 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.079757 8.016067 25.071906 ( 0.0000, 0.0000, 0.0000) 72 O 3.370900 3.080747 27.068988 ( 0.0000, 0.0000, 0.0000) 73 O 2.040964 4.926554 25.114790 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:45:53 -2.12 +inf -537.593269 4 1 iter: 2 14:46:53 -2.31 -2.60 -545.023456 4 1 iter: 3 14:47:54 -2.66 -1.66 -537.568743 4 1 iter: 4 14:48:53 -3.11 -2.63 -537.502850 4 1 iter: 5 14:49:54 -3.69 -2.79 -537.469881 3 1 iter: 6 14:50:54 -4.04 -3.31 -537.468021 3 1 iter: 7 14:51:54 -4.40 -3.35 -537.466439 2 1 iter: 8 14:52:54 -4.43 -3.40 -537.464828 2 1 iter: 9 14:53:54 -4.53 -3.61 -537.468970 3 1 iter: 10 14:54:54 -4.88 -3.23 -537.464886 3 1 iter: 11 14:55:54 -5.06 -3.62 -537.465125 3 1 iter: 12 14:56:54 -5.17 -3.66 -537.464785 3 1 iter: 13 14:57:54 -5.57 -4.00 -537.464761 2 1 iter: 14 14:58:54 -5.88 -3.93 -537.464649 2 1 iter: 15 14:59:53 -6.06 -4.11 -537.464803 2 1 iter: 16 15:00:53 -6.28 -3.99 -537.464596 2 1 iter: 17 15:01:53 -6.60 -4.21 -537.464618 2 1 iter: 18 15:02:52 -6.79 -4.22 -537.464588 2 1 iter: 19 15:03:52 -6.79 -4.33 -537.464601 2 1 iter: 20 15:04:51 -6.69 -4.29 -537.464535 2 1 iter: 21 15:05:51 -6.90 -4.30 -537.464531 2 1 iter: 22 15:06:51 -7.14 -4.68 -537.464506 2 1 iter: 23 15:07:51 -7.21 -4.70 -537.464515 2 1 iter: 24 15:08:51 -7.50 -4.54 -537.464510 2 1 Converged after 24 iterations. Dipole moment: (-87.546147, -65.219833, -0.518348) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +413.088598 Potential: -580.174332 External: +0.000000 XC: -394.721694 Entropy (-ST): -1.603642 Local: +25.144738 -------------------------- Free energy: -538.266331 Extrapolated: -537.464510 Dipole-layer corrected work functions: 5.685750, 7.258373 eV Fermi level: -6.47206 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.58095 0.49878 0 335 -6.51248 0.39980 0 336 -6.44148 0.28276 0 337 -6.40604 0.22712 1 334 -6.58109 0.49896 1 335 -6.51346 0.40136 1 336 -6.47412 0.33677 1 337 -6.43646 0.27462 No gap Forces in eV/Ang: 0 O 0.00155 0.01694 -0.37489 1 O -0.00070 -0.01155 0.53964 2 O -0.45342 -0.00681 -0.65591 3 O 0.45242 -0.00629 -0.65676 4 O -0.00440 0.04729 -0.03630 5 O 0.01398 -0.07216 0.72157 6 O -0.00889 0.00031 -0.06257 7 O 0.01461 -0.00101 -0.04436 8 O 0.05048 -0.01402 0.07147 9 O 0.06242 0.04919 0.10451 10 O 0.00565 -0.00393 -0.04821 11 O 0.00263 -0.03263 0.03346 12 O 0.01831 -0.07935 -0.09167 13 O -0.04878 0.04523 -0.00247 14 O -0.00093 0.00765 -0.30812 15 O -0.00402 0.01133 0.52541 16 O -0.45451 0.00808 -0.65668 17 O 0.45428 0.00698 -0.65585 18 O 0.00740 -0.05398 -0.06639 19 O 0.01255 -0.06022 0.34737 20 O -0.05228 0.00895 -0.01089 21 O 0.05339 0.01185 0.00019 22 O -0.05508 -0.00889 0.09647 23 O 0.07479 0.01137 -0.16780 24 O -0.04958 0.00925 -0.02995 25 O 0.01157 0.03204 0.03346 26 O -0.24640 0.07841 0.06405 27 O 0.13436 -0.08362 0.44464 28 O 0.00260 -0.01704 -0.36203 29 O -0.00274 -0.02805 0.43768 30 O -0.44939 -0.00237 -0.66845 31 O 0.45059 -0.00170 -0.67021 32 O 0.00554 0.07012 -0.01396 33 O 0.01526 0.14293 0.68576 34 O 0.01749 -0.02134 -0.10038 35 O -0.01205 -0.02355 -0.08332 36 O -0.01724 0.05641 -0.05012 37 O 0.01759 0.02629 -0.25700 38 O -0.03886 0.01481 -0.10804 39 O -0.00686 0.05681 0.00709 40 O -0.06715 -0.16121 -0.09801 41 O 0.15906 0.05020 0.14020 42 O 0.02083 0.06352 0.18743 43 O 0.00228 -0.00787 1.44395 44 O -0.00118 0.00011 1.40541 45 O -0.00036 0.00145 1.41984 46 Ru -0.00041 -0.00449 1.65885 47 Ru 0.00315 0.05438 -2.40783 48 Ru 0.00023 -0.03226 0.14022 49 Ru -0.00460 -0.00748 -0.18927 50 Ru -0.01146 0.00771 0.04367 51 Ru 0.02723 -0.06713 0.00094 52 Ru -0.05022 0.05409 0.00021 53 Ru -0.02160 -0.04915 0.16333 54 Ru 0.00055 0.00148 1.63196 55 Ru 0.00292 -0.03001 -2.34858 56 Ru 0.01362 -0.08814 0.13149 57 Ru -0.00339 -0.02196 -0.24965 58 Ru -0.01902 -0.00306 -0.00118 59 Ru 0.00566 -0.03698 -0.07570 60 Ru -0.30353 -0.11998 -0.11709 61 Ru -0.00119 0.00322 1.64839 62 Ru -0.00216 -0.00769 -2.39055 63 Ru 0.01210 0.17310 0.32553 64 Ru -0.00737 0.00890 -0.18266 65 Ru -0.00187 0.01526 -0.12312 66 Ru 0.02781 0.09379 -0.01217 67 O 0.18634 -0.07621 -0.08820 68 O -0.23624 -0.12643 0.14921 69 Ti -0.18828 0.16038 0.08389 70 Ti 0.19141 -0.33897 -0.01639 71 Ti -0.08181 -0.13594 -0.03641 72 O -0.08797 0.18606 -0.44717 73 O 0.42835 0.09169 -0.28761 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O ORu O TiTiO O O O Ru O O O Ru Ru Ru O O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O ORu O 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 3.204461 -0.001812 20.155320 ( 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 0.031815 0.102599 23.441853 ( 0.0000, 0.0000, 0.0000) 9 O 3.221029 0.029473 22.781997 ( 0.0000, 0.0000, 0.0000) 10 O 1.241000 1.547604 21.436354 ( 0.0000, 0.0000, 0.0000) 11 O 5.180365 1.562672 21.449313 ( 0.0000, 0.0000, 0.0000) 12 O 0.072804 0.176484 26.042850 ( 0.0000, 0.0000, 0.0000) 13 O 4.493436 1.626395 24.830031 ( 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 3.208236 3.082321 20.174015 ( 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 0.084865 3.195858 23.402817 ( 0.0000, 0.0000, 0.0000) 23 O 3.196959 3.110759 22.559412 ( 0.0000, 0.0000, 0.0000) 24 O 1.275810 4.657199 21.377321 ( 0.0000, 0.0000, 0.0000) 25 O 5.162974 4.656674 21.405403 ( 0.0000, 0.0000, 0.0000) 26 O 0.091574 3.265727 25.751185 ( 0.0000, 0.0000, 0.0000) 27 O 4.460173 4.819876 24.790489 ( 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 3.209963 6.232148 20.168491 ( 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 0.085487 6.086511 23.388044 ( 0.0000, 0.0000, 0.0000) 37 O 3.198130 6.193544 22.669674 ( 0.0000, 0.0000, 0.0000) 38 O 1.261296 7.779204 21.475883 ( 0.0000, 0.0000, 0.0000) 39 O 5.170287 7.769934 21.477378 ( 0.0000, 0.0000, 0.0000) 40 O 0.016856 6.342583 26.023813 ( 0.0000, 0.0000, 0.0000) 41 O 4.490212 7.807546 24.735289 ( 0.0000, 0.0000, 0.0000) 42 O 1.983425 7.805661 24.702972 ( 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 0.013128 0.002682 21.478097 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208039 1.534995 21.476757 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.251441 0.107680 24.948619 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.064336 1.660536 24.689524 ( 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 0.022406 3.117806 21.456072 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215120 4.628641 21.392735 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.077888 4.873755 24.834225 ( 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 0.024974 6.201022 21.466669 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211049 7.825964 21.443902 ( 0.0000, 0.0000, 0.0000) 67 O 3.154715 -0.036197 26.622051 ( 0.0000, 0.0000, 0.0000) 68 O 2.052211 1.669220 24.780069 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.280101 6.290170 24.493812 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.231296 3.282791 25.436457 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.080285 8.012319 25.077482 ( 0.0000, 0.0000, 0.0000) 72 O 3.367588 3.098692 27.063491 ( 0.0000, 0.0000, 0.0000) 73 O 2.043243 4.907510 25.079688 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:11:07 -2.06 +inf -537.932725 4 1 iter: 2 15:12:03 -1.81 -2.30 -571.983699 36 1 iter: 3 15:12:59 -2.13 -1.42 -537.892990 30 1 iter: 4 15:13:54 -2.61 -2.34 -537.565888 4 1 iter: 5 15:14:49 -3.27 -2.70 -537.524178 3 1 iter: 6 15:15:45 -3.58 -3.03 -537.512762 3 1 iter: 7 15:16:41 -4.09 -3.33 -537.510208 2 1 iter: 8 15:17:36 -4.29 -3.36 -537.507905 3 1 iter: 9 15:18:32 -4.50 -3.49 -537.507588 2 1 iter: 10 15:19:28 -4.71 -3.51 -537.507652 2 1 iter: 11 15:20:24 -4.97 -3.55 -537.511296 3 1 iter: 12 15:21:19 -4.93 -3.23 -537.508364 3 1 iter: 13 15:22:14 -5.13 -3.54 -537.507996 3 1 iter: 14 15:23:10 -5.55 -3.62 -537.507915 3 1 iter: 15 15:24:06 -5.85 -3.66 -537.507423 2 1 iter: 16 15:25:01 -6.12 -3.99 -537.507484 2 1 iter: 17 15:25:57 -5.98 -3.94 -537.507369 2 1 iter: 18 15:26:52 -6.45 -4.05 -537.507380 2 1 iter: 19 15:27:47 -6.50 -4.31 -537.507339 2 1 iter: 20 15:28:43 -6.58 -4.36 -537.507354 2 1 iter: 21 15:29:38 -6.83 -4.28 -537.507329 2 1 iter: 22 15:30:34 -6.92 -4.34 -537.507357 2 1 iter: 23 15:31:30 -7.33 -4.46 -537.507316 2 1 iter: 24 15:32:25 -7.57 -4.62 -537.507325 2 1 Converged after 24 iterations. Dipole moment: (-87.662465, -65.273536, -0.521960) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +413.330979 Potential: -580.403276 External: +0.000000 XC: -394.779411 Entropy (-ST): -1.602788 Local: +25.145777 -------------------------- Free energy: -538.308719 Extrapolated: -537.507325 Dipole-layer corrected work functions: 5.685440, 7.269021 eV Fermi level: -6.47723 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.58652 0.49928 0 335 -6.51783 0.40009 0 336 -6.44256 0.27612 0 337 -6.41063 0.22626 1 334 -6.58681 0.49965 1 335 -6.51929 0.40241 1 336 -6.47956 0.33721 1 337 -6.44239 0.27584 No gap Forces in eV/Ang: 0 O 0.00178 0.01787 -0.37421 1 O -0.00050 -0.01230 0.54039 2 O -0.45274 -0.00651 -0.65564 3 O 0.45175 -0.00620 -0.65657 4 O 0.00444 0.04335 -0.04950 5 O 0.00975 -0.06628 0.73187 6 O -0.00777 0.00002 -0.06306 7 O 0.01422 0.00155 -0.04406 8 O 0.03553 -0.00147 0.04856 9 O 0.05450 0.06577 0.09172 10 O 0.00763 0.00365 -0.02960 11 O 0.01468 -0.04635 0.05898 12 O 0.00039 -0.09105 -0.06348 13 O -0.03623 0.04731 0.01746 14 O -0.00038 0.00889 -0.30852 15 O -0.00497 0.01168 0.52722 16 O -0.45375 0.00779 -0.65603 17 O 0.45360 0.00689 -0.65566 18 O -0.00286 -0.05684 -0.06944 19 O 0.00783 -0.05266 0.36302 20 O -0.05178 0.00869 -0.01209 21 O 0.05403 0.01194 0.00275 22 O -0.08443 -0.00524 0.06725 23 O 0.06964 -0.00481 -0.18097 24 O -0.04573 0.00996 -0.04327 25 O 0.00992 0.03529 0.01249 26 O -0.22189 0.04910 0.06109 27 O 0.19652 -0.06202 0.35162 28 O 0.00229 -0.01689 -0.36167 29 O -0.00391 -0.02910 0.43537 30 O -0.44893 -0.00233 -0.66812 31 O 0.44985 -0.00162 -0.66980 32 O -0.01176 0.07189 0.00435 33 O 0.01264 0.14620 0.68931 34 O 0.01726 -0.01694 -0.09976 35 O -0.01147 -0.02199 -0.08101 36 O -0.06518 0.05820 -0.04635 37 O 0.02527 0.03588 -0.25828 38 O -0.04574 0.01437 -0.10414 39 O 0.00002 0.05623 -0.00019 40 O -0.07215 -0.15762 -0.11443 41 O 0.17033 0.03080 0.12116 42 O 0.02840 -0.00344 0.17948 43 O 0.00187 -0.00725 1.44447 44 O -0.00119 -0.00065 1.40620 45 O -0.00037 0.00073 1.41972 46 Ru -0.00041 -0.00445 1.65859 47 Ru 0.00331 0.05461 -2.40482 48 Ru -0.00052 -0.02476 0.14283 49 Ru -0.00494 -0.01106 -0.17841 50 Ru -0.00894 0.00445 0.02261 51 Ru 0.03880 -0.08364 0.00773 52 Ru -0.04742 0.08097 0.02878 53 Ru -0.00007 -0.07468 0.14006 54 Ru 0.00025 0.00194 1.63188 55 Ru 0.00345 -0.02822 -2.34546 56 Ru 0.01730 -0.09094 0.13222 57 Ru -0.00389 -0.02199 -0.24118 58 Ru -0.01694 -0.00039 -0.01704 59 Ru 0.01782 -0.04999 -0.05874 60 Ru -0.21011 -0.10062 -0.08991 61 Ru -0.00121 0.00292 1.64836 62 Ru -0.00123 -0.00927 -2.38718 63 Ru 0.01592 0.17552 0.31331 64 Ru -0.00819 0.00983 -0.17401 65 Ru -0.00268 -0.00133 -0.14078 66 Ru 0.03728 0.09442 -0.01684 67 O 0.15389 -0.07053 -0.04864 68 O -0.25599 -0.14500 0.15418 69 Ti -0.16382 0.12665 0.12545 70 Ti 0.18748 -0.20360 0.04309 71 Ti -0.12308 -0.11150 -0.06297 72 O -0.06741 0.19766 -0.44835 73 O 0.27250 0.05540 -0.31147 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O ORu O TiTiO O O O Ru O O O O O Ru Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O ORu O 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 3.203990 0.000713 20.155786 ( 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 0.034344 0.100548 23.445258 ( 0.0000, 0.0000, 0.0000) 9 O 3.218256 0.028150 22.784708 ( 0.0000, 0.0000, 0.0000) 10 O 1.241033 1.548906 21.435468 ( 0.0000, 0.0000, 0.0000) 11 O 5.180361 1.564548 21.452643 ( 0.0000, 0.0000, 0.0000) 12 O 0.064451 0.178606 26.043011 ( 0.0000, 0.0000, 0.0000) 13 O 4.488518 1.626713 24.824428 ( 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 3.209953 3.083267 20.174556 ( 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 0.086667 3.197529 23.405668 ( 0.0000, 0.0000, 0.0000) 23 O 3.197396 3.113409 22.560289 ( 0.0000, 0.0000, 0.0000) 24 O 1.276396 4.658779 21.377823 ( 0.0000, 0.0000, 0.0000) 25 O 5.164461 4.658688 21.409643 ( 0.0000, 0.0000, 0.0000) 26 O 0.077229 3.265718 25.752908 ( 0.0000, 0.0000, 0.0000) 27 O 4.458741 4.823145 24.804828 ( 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 3.211826 6.233350 20.167129 ( 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 0.091047 6.089019 23.389153 ( 0.0000, 0.0000, 0.0000) 37 O 3.200278 6.196830 22.665522 ( 0.0000, 0.0000, 0.0000) 38 O 1.262105 7.780854 21.475160 ( 0.0000, 0.0000, 0.0000) 39 O 5.170348 7.771584 21.479017 ( 0.0000, 0.0000, 0.0000) 40 O 0.025992 6.337176 26.027989 ( 0.0000, 0.0000, 0.0000) 41 O 4.491940 7.804579 24.736604 ( 0.0000, 0.0000, 0.0000) 42 O 1.985428 7.802743 24.718707 ( 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 0.013151 0.003971 21.480913 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207667 1.537004 21.477071 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.250185 0.104516 24.945628 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.061363 1.660566 24.693050 ( 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 0.023200 3.119157 21.457992 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215955 4.630550 21.391228 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.075726 4.871289 24.832814 ( 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 0.026137 6.203275 21.468054 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211284 7.828516 21.442922 ( 0.0000, 0.0000, 0.0000) 67 O 3.164518 -0.034739 26.620171 ( 0.0000, 0.0000, 0.0000) 68 O 2.046291 1.666102 24.785260 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.276607 6.287430 24.489742 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.240385 3.270488 25.426636 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.080196 8.008946 25.082676 ( 0.0000, 0.0000, 0.0000) 72 O 3.364556 3.116527 27.057949 ( 0.0000, 0.0000, 0.0000) 73 O 2.043450 4.888192 25.044663 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:34:39 -2.11 +inf -537.662794 4 1 iter: 2 15:35:35 -2.28 -2.59 -547.113068 4 1 iter: 3 15:36:30 -2.62 -1.62 -537.621218 4 1 iter: 4 15:37:24 -3.05 -2.73 -537.552845 3 1 iter: 5 15:38:17 -3.69 -2.95 -537.540653 3 1 iter: 6 15:39:10 -4.07 -3.38 -537.539316 3 1 iter: 7 15:40:04 -4.42 -3.41 -537.537923 3 1 iter: 8 15:41:03 -4.50 -3.44 -537.536730 3 1 iter: 9 15:42:03 -4.58 -3.54 -537.542204 3 1 iter: 10 15:43:04 -4.89 -3.18 -537.536718 3 1 iter: 11 15:44:05 -5.10 -3.54 -537.536967 3 1 iter: 12 15:45:05 -5.19 -3.59 -537.536681 3 1 iter: 13 15:46:06 -5.35 -3.91 -537.536776 2 1 iter: 14 15:47:07 -5.72 -3.80 -537.536612 2 1 iter: 15 15:48:07 -6.06 -4.07 -537.536797 2 1 iter: 16 15:49:08 -6.18 -3.91 -537.536534 2 1 iter: 17 15:50:08 -6.28 -3.95 -537.536578 3 1 iter: 18 15:51:09 -6.50 -4.08 -537.536534 3 1 iter: 19 15:52:09 -6.73 -4.29 -537.536537 2 1 iter: 20 15:53:10 -6.73 -4.35 -537.536495 2 1 iter: 21 15:54:10 -6.69 -4.25 -537.536484 2 1 iter: 22 15:55:10 -6.88 -4.61 -537.536441 2 1 iter: 23 15:56:11 -7.07 -4.44 -537.536446 2 1 iter: 24 15:57:11 -7.34 -4.40 -537.536449 2 1 iter: 25 15:58:11 -7.29 -4.70 -537.536473 2 1 iter: 26 15:59:12 -7.59 -4.56 -537.536432 2 1 Converged after 26 iterations. Dipole moment: (-87.630994, -65.367039, -0.524031) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +413.396868 Potential: -580.467032 External: +0.000000 XC: -394.808604 Entropy (-ST): -1.602638 Local: +25.143655 -------------------------- Free energy: -538.337752 Extrapolated: -537.536432 Dipole-layer corrected work functions: 5.685857, 7.275721 eV Fermi level: -6.48079 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.59012 0.49934 0 335 -6.52132 0.39998 0 336 -6.44266 0.27055 0 337 -6.41377 0.22564 1 334 -6.59063 0.49998 1 335 -6.52314 0.40288 1 336 -6.48298 0.33699 1 337 -6.44669 0.27704 No gap Forces in eV/Ang: 0 O 0.00198 0.01862 -0.37509 1 O -0.00030 -0.01316 0.53984 2 O -0.45307 -0.00647 -0.65603 3 O 0.45207 -0.00639 -0.65705 4 O 0.01342 0.03324 -0.06715 5 O 0.00639 -0.06073 0.74640 6 O -0.00664 -0.00009 -0.06547 7 O 0.01387 0.00386 -0.04561 8 O 0.01470 0.01237 0.03449 9 O 0.05332 0.08784 0.07641 10 O 0.00872 0.00710 -0.01250 11 O 0.02558 -0.06797 0.07428 12 O 0.05058 -0.14727 -0.03383 13 O -0.00590 0.02525 0.00082 14 O 0.00033 0.00975 -0.31021 15 O -0.00581 0.01146 0.52760 16 O -0.45397 0.00753 -0.65617 17 O 0.45388 0.00686 -0.65620 18 O -0.01465 -0.05871 -0.07932 19 O 0.00410 -0.04699 0.37993 20 O -0.05137 0.00876 -0.01410 21 O 0.05485 0.01220 0.00374 22 O -0.11579 -0.02475 0.03339 23 O 0.06566 -0.02132 -0.19481 24 O -0.04344 0.00485 -0.05296 25 O 0.00300 0.03056 -0.03492 26 O -0.14727 0.02651 0.04143 27 O 0.22989 -0.03901 0.23982 28 O 0.00192 -0.01646 -0.36239 29 O -0.00492 -0.02945 0.43290 30 O -0.44941 -0.00206 -0.66851 31 O 0.45007 -0.00133 -0.67014 32 O -0.02729 0.07859 0.02617 33 O 0.01078 0.14878 0.69582 34 O 0.01699 -0.01289 -0.10072 35 O -0.01083 -0.02028 -0.08059 36 O -0.11853 0.05751 -0.03898 37 O 0.02300 0.04011 -0.23062 38 O -0.05026 0.01430 -0.10075 39 O 0.00505 0.05024 -0.01181 40 O -0.12004 -0.15512 -0.15570 41 O 0.16758 0.02583 0.10093 42 O 0.00779 -0.01985 0.09090 43 O 0.00155 -0.00684 1.44362 44 O -0.00124 -0.00196 1.40559 45 O -0.00032 0.00073 1.41839 46 Ru -0.00039 -0.00444 1.65833 47 Ru 0.00348 0.05447 -2.40842 48 Ru -0.00138 -0.01696 0.14241 49 Ru -0.00518 -0.01524 -0.17195 50 Ru -0.00496 0.00448 0.00901 51 Ru 0.04528 -0.08923 0.01250 52 Ru -0.04679 0.09600 0.05382 53 Ru 0.00085 -0.08416 0.12408 54 Ru -0.00008 0.00175 1.63183 55 Ru 0.00392 -0.02648 -2.34785 56 Ru 0.02016 -0.09381 0.13139 57 Ru -0.00450 -0.02234 -0.23704 58 Ru -0.01352 0.00159 -0.02322 59 Ru 0.02450 -0.05294 -0.04613 60 Ru -0.16092 -0.09595 -0.07936 61 Ru -0.00119 0.00327 1.64820 62 Ru -0.00047 -0.01035 -2.39007 63 Ru 0.01867 0.17787 0.30030 64 Ru -0.00886 0.01043 -0.16922 65 Ru -0.00330 -0.00910 -0.14574 66 Ru 0.04105 0.09702 -0.01960 67 O 0.14947 -0.06441 -0.00882 68 O -0.26550 -0.14435 0.11837 69 Ti -0.13932 0.11017 0.15063 70 Ti 0.18193 -0.08097 0.06755 71 Ti -0.15364 -0.08742 -0.08389 72 O -0.07160 0.09187 -0.43727 73 O 0.20460 0.14960 -0.23752 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O ORu O 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 3.203817 0.003420 20.154646 ( 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 0.037028 0.098437 23.449315 ( 0.0000, 0.0000, 0.0000) 9 O 3.216946 0.027916 22.790086 ( 0.0000, 0.0000, 0.0000) 10 O 1.241415 1.550193 21.433850 ( 0.0000, 0.0000, 0.0000) 11 O 5.180647 1.565074 21.456897 ( 0.0000, 0.0000, 0.0000) 12 O 0.058294 0.177697 26.042193 ( 0.0000, 0.0000, 0.0000) 13 O 4.482657 1.627592 24.819359 ( 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 3.211580 3.083124 20.173642 ( 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 0.086634 3.198384 23.409146 ( 0.0000, 0.0000, 0.0000) 23 O 3.199394 3.115191 22.557484 ( 0.0000, 0.0000, 0.0000) 24 O 1.275843 4.659913 21.377254 ( 0.0000, 0.0000, 0.0000) 25 O 5.165895 4.660757 21.412574 ( 0.0000, 0.0000, 0.0000) 26 O 0.060967 3.266624 25.755416 ( 0.0000, 0.0000, 0.0000) 27 O 4.459602 4.824930 24.824258 ( 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 3.213329 6.235818 20.166071 ( 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 0.094511 6.092672 23.388631 ( 0.0000, 0.0000, 0.0000) 37 O 3.202842 6.201201 22.658954 ( 0.0000, 0.0000, 0.0000) 38 O 1.262463 7.782832 21.472276 ( 0.0000, 0.0000, 0.0000) 39 O 5.170241 7.774000 21.480309 ( 0.0000, 0.0000, 0.0000) 40 O 0.031313 6.328419 26.028949 ( 0.0000, 0.0000, 0.0000) 41 O 4.495946 7.803578 24.740214 ( 0.0000, 0.0000, 0.0000) 42 O 1.988370 7.800013 24.735371 ( 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 0.013202 0.005371 21.484077 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207862 1.537266 21.476979 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.248664 0.102483 24.942811 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.057665 1.659789 24.698979 ( 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 0.023666 3.120048 21.459992 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.216605 4.632171 21.388026 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.071508 4.867372 24.829558 ( 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 0.026946 6.205856 21.467384 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211816 7.832764 21.441698 ( 0.0000, 0.0000, 0.0000) 67 O 3.176869 -0.035170 26.618470 ( 0.0000, 0.0000, 0.0000) 68 O 2.035965 1.661582 24.792618 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.270293 6.287131 24.486249 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.253054 3.256540 25.413851 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.078238 8.003956 25.085831 ( 0.0000, 0.0000, 0.0000) 72 O 3.360656 3.134534 27.047608 ( 0.0000, 0.0000, 0.0000) 73 O 2.048162 4.873382 25.007806 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:01:37 -1.99 +inf -538.263342 4 1 iter: 2 16:02:38 -1.61 -2.20 -588.459621 35 1 iter: 3 16:03:39 -1.89 -1.33 -537.813170 33 1 iter: 4 16:04:39 -2.52 -2.48 -537.631491 4 1 iter: 5 16:05:40 -3.20 -2.69 -537.596050 3 1 iter: 6 16:06:41 -3.51 -2.96 -537.579992 3 1 iter: 7 16:07:42 -3.87 -3.23 -537.575453 2 1 iter: 8 16:08:42 -4.20 -3.34 -537.574641 3 1 iter: 9 16:09:43 -4.33 -3.31 -537.573279 2 1 iter: 10 16:10:44 -4.64 -3.48 -537.573264 3 1 iter: 11 16:11:43 -4.68 -3.43 -537.576398 3 1 iter: 12 16:12:44 -4.95 -3.27 -537.573498 3 1 iter: 13 16:13:44 -4.95 -3.59 -537.574659 3 1 iter: 14 16:14:44 -5.45 -3.47 -537.573072 2 1 iter: 15 16:15:44 -5.78 -3.75 -537.573030 2 1 iter: 16 16:16:44 -5.78 -3.88 -537.572715 2 1 iter: 17 16:17:40 -6.00 -4.14 -537.572712 2 1 iter: 18 16:18:36 -6.33 -4.05 -537.572794 2 1 iter: 19 16:19:32 -6.42 -4.18 -537.572709 2 1 iter: 20 16:20:27 -6.86 -4.49 -537.572667 2 1 iter: 21 16:21:25 -6.97 -4.32 -537.572708 2 1 iter: 22 16:22:20 -7.30 -4.51 -537.572727 2 1 iter: 23 16:23:16 -7.40 -4.70 -537.572721 2 1 iter: 24 16:24:12 -7.48 -4.83 -537.572752 2 1 Converged after 24 iterations. Dipole moment: (-87.009789, -65.461036, -0.526241) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +413.834530 Potential: -580.826918 External: +0.000000 XC: -394.906385 Entropy (-ST): -1.601831 Local: +25.126937 -------------------------- Free energy: -538.373667 Extrapolated: -537.572752 Dipole-layer corrected work functions: 5.685245, 7.281816 eV Fermi level: -6.48353 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.59283 0.49929 0 335 -6.52302 0.39830 0 336 -6.44222 0.26545 0 337 -6.41669 0.22590 1 334 -6.59413 0.50093 1 335 -6.52506 0.40157 1 336 -6.48616 0.33772 1 337 -6.45044 0.27868 No gap Forces in eV/Ang: 0 O 0.00203 0.01988 -0.37414 1 O -0.00031 -0.01471 0.54001 2 O -0.45224 -0.00650 -0.65552 3 O 0.45129 -0.00661 -0.65668 4 O 0.02094 0.02763 -0.08012 5 O 0.00124 -0.05331 0.75574 6 O -0.00274 -0.00017 -0.06866 7 O 0.01085 0.00621 -0.04801 8 O -0.00018 0.02168 0.03015 9 O 0.03578 0.08537 0.08445 10 O 0.01132 0.01417 0.00832 11 O 0.03413 -0.07827 0.09228 12 O 0.04899 -0.17345 0.00290 13 O 0.03590 0.01090 -0.04612 14 O 0.00080 0.01007 -0.31017 15 O -0.00645 0.01214 0.52871 16 O -0.45310 0.00729 -0.65506 17 O 0.45303 0.00683 -0.65557 18 O -0.01777 -0.05541 -0.06694 19 O -0.00146 -0.04336 0.39430 20 O -0.05164 0.00974 -0.01271 21 O 0.05624 0.01317 0.00826 22 O -0.14409 -0.03347 0.00611 23 O 0.05279 -0.03237 -0.15903 24 O -0.03272 0.00699 -0.05523 25 O 0.00458 0.03135 -0.06313 26 O -0.08987 0.02401 0.03679 27 O 0.20841 0.05475 0.11509 28 O 0.00153 -0.01608 -0.36190 29 O -0.00577 -0.03064 0.43168 30 O -0.44892 -0.00172 -0.66792 31 O 0.44926 -0.00101 -0.66945 32 O -0.02880 0.08336 0.03504 33 O 0.00800 0.15199 0.68864 34 O 0.01849 -0.00983 -0.10090 35 O -0.01205 -0.01936 -0.07927 36 O -0.15904 0.05569 -0.01942 37 O 0.02290 0.05116 -0.16159 38 O -0.04145 0.01783 -0.09523 39 O 0.01500 0.04737 -0.01854 40 O -0.08487 -0.11029 -0.13691 41 O 0.14498 -0.00652 0.06407 42 O 0.03252 -0.05227 0.04328 43 O 0.00103 -0.00688 1.44624 44 O -0.00122 -0.00333 1.40734 45 O -0.00039 0.00085 1.41862 46 Ru -0.00037 -0.00428 1.65717 47 Ru 0.00372 0.05590 -2.40622 48 Ru -0.00166 -0.00710 0.12871 49 Ru -0.00518 -0.01818 -0.16250 50 Ru 0.00222 0.00134 -0.00876 51 Ru 0.05244 -0.09070 0.01554 52 Ru -0.05508 0.09017 0.10415 53 Ru 0.00641 -0.09576 0.07467 54 Ru -0.00039 0.00158 1.63068 55 Ru 0.00449 -0.02481 -2.34333 56 Ru 0.02236 -0.10115 0.12292 57 Ru -0.00502 -0.02552 -0.23192 58 Ru -0.01163 -0.00191 -0.03241 59 Ru 0.02779 -0.04758 -0.02467 60 Ru -0.06028 -0.05863 -0.05383 61 Ru -0.00118 0.00350 1.64701 62 Ru 0.00070 -0.01278 -2.38622 63 Ru 0.02077 0.18631 0.28831 64 Ru -0.00913 0.01436 -0.16402 65 Ru -0.00898 -0.01776 -0.13234 66 Ru 0.04154 0.08662 -0.01647 67 O 0.16098 -0.04870 -0.00168 68 O -0.20975 -0.13687 0.09734 69 Ti -0.09701 0.07347 0.15493 70 Ti 0.16209 0.04972 0.05023 71 Ti -0.16843 -0.06228 -0.09086 72 O -0.08694 0.08025 -0.38219 73 O 0.06528 0.12011 -0.22023 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.203809 0.006149 20.153101 ( 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 0.039497 0.096556 23.453406 ( 0.0000, 0.0000, 0.0000) 9 O 3.215513 0.027958 22.795752 ( 0.0000, 0.0000, 0.0000) 10 O 1.241856 1.551613 21.432573 ( 0.0000, 0.0000, 0.0000) 11 O 5.181165 1.565206 21.461666 ( 0.0000, 0.0000, 0.0000) 12 O 0.052326 0.175851 26.041900 ( 0.0000, 0.0000, 0.0000) 13 O 4.477567 1.628292 24.813457 ( 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 3.213086 3.082833 20.172679 ( 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 0.085728 3.199000 23.412270 ( 0.0000, 0.0000, 0.0000) 23 O 3.201358 3.116739 22.554677 ( 0.0000, 0.0000, 0.0000) 24 O 1.275349 4.661117 21.376495 ( 0.0000, 0.0000, 0.0000) 25 O 5.167353 4.662941 21.414915 ( 0.0000, 0.0000, 0.0000) 26 O 0.045308 3.267576 25.757948 ( 0.0000, 0.0000, 0.0000) 27 O 4.460890 4.828165 24.842219 ( 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 3.214712 6.238623 20.165260 ( 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 0.096885 6.096460 23.388369 ( 0.0000, 0.0000, 0.0000) 37 O 3.205447 6.205829 22.652774 ( 0.0000, 0.0000, 0.0000) 38 O 1.262775 7.784889 21.469171 ( 0.0000, 0.0000, 0.0000) 39 O 5.170333 7.776519 21.481442 ( 0.0000, 0.0000, 0.0000) 40 O 0.036829 6.319994 26.029712 ( 0.0000, 0.0000, 0.0000) 41 O 4.500111 7.802072 24.743496 ( 0.0000, 0.0000, 0.0000) 42 O 1.991672 7.796747 24.751366 ( 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 0.013352 0.006726 21.486957 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208330 1.537220 21.477009 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.246826 0.100698 24.941050 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.054102 1.658524 24.704452 ( 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 0.024119 3.120902 21.461732 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.217405 4.633685 21.385085 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.068332 4.863753 24.826470 ( 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 0.027659 6.208237 21.466452 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.212503 7.837129 21.440469 ( 0.0000, 0.0000, 0.0000) 67 O 3.189862 -0.035515 26.616839 ( 0.0000, 0.0000, 0.0000) 68 O 2.025781 1.656702 24.799923 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.264247 6.286617 24.483444 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.265867 3.244566 25.401181 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.075507 7.999110 25.088604 ( 0.0000, 0.0000, 0.0000) 72 O 3.356249 3.152459 27.036735 ( 0.0000, 0.0000, 0.0000) 73 O 2.051335 4.858743 24.970716 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:26:27 -2.03 +inf -537.617499 3 1 iter: 2 16:27:22 -2.79 -2.83 -538.053373 4 1 iter: 3 16:28:18 -3.13 -2.29 -537.753580 2 1 iter: 4 16:29:13 -3.58 -2.49 -537.599594 3 1 iter: 5 16:30:09 -3.99 -3.24 -537.596011 3 1 iter: 6 16:31:05 -4.16 -3.33 -537.594367 3 1 iter: 7 16:32:00 -4.32 -3.39 -537.594659 3 1 iter: 8 16:32:56 -4.54 -3.36 -537.595182 2 1 iter: 9 16:33:52 -4.75 -3.40 -537.594017 3 1 iter: 10 16:34:47 -5.05 -3.60 -537.594467 3 1 iter: 11 16:35:43 -5.13 -3.58 -537.595126 3 1 iter: 12 16:36:38 -5.46 -3.57 -537.594372 2 1 iter: 13 16:37:34 -5.68 -3.76 -537.594210 2 1 iter: 14 16:38:30 -5.98 -3.91 -537.594414 2 1 iter: 15 16:39:26 -6.25 -3.81 -537.594051 2 1 iter: 16 16:40:21 -6.13 -4.09 -537.594030 3 1 iter: 17 16:41:17 -6.36 -3.92 -537.594043 3 1 iter: 18 16:42:11 -6.42 -4.17 -537.593903 2 1 iter: 19 16:43:05 -6.31 -4.38 -537.593876 2 1 iter: 20 16:43:58 -6.43 -4.15 -537.593867 2 1 iter: 21 16:44:51 -6.62 -4.37 -537.593841 2 1 iter: 22 16:45:50 -6.92 -4.24 -537.593858 2 1 iter: 23 16:46:50 -6.77 -4.47 -537.593982 2 1 iter: 24 16:47:51 -7.26 -4.36 -537.593877 2 1 iter: 25 16:48:52 -7.69 -4.77 -537.593899 2 1 Converged after 25 iterations. Dipole moment: (-86.261305, -65.599431, -0.526353) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.136543 Potential: -581.060379 External: +0.000000 XC: -394.985620 Entropy (-ST): -1.601598 Local: +25.116357 -------------------------- Free energy: -538.394698 Extrapolated: -537.593899 Dipole-layer corrected work functions: 5.685575, 7.282484 eV Fermi level: -6.48403 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.59265 0.49845 0 335 -6.52201 0.39588 0 336 -6.44080 0.26239 0 337 -6.41704 0.22567 1 334 -6.59485 0.50120 1 335 -6.52426 0.39950 1 336 -6.48643 0.33733 1 337 -6.45186 0.28017 No gap Forces in eV/Ang: 0 O 0.00207 0.02092 -0.37390 1 O -0.00035 -0.01650 0.53991 2 O -0.45253 -0.00628 -0.65572 3 O 0.45162 -0.00659 -0.65703 4 O 0.02829 0.02048 -0.08965 5 O -0.00353 -0.04556 0.76838 6 O 0.00088 0.00033 -0.07374 7 O 0.00820 0.00886 -0.05238 8 O -0.00100 0.02455 0.03042 9 O 0.01807 0.07233 0.07862 10 O 0.01302 0.01709 0.02832 11 O 0.03289 -0.08216 0.08013 12 O 0.03227 -0.19818 0.02890 13 O 0.10131 -0.01561 -0.08317 14 O 0.00135 0.01010 -0.31120 15 O -0.00702 0.01320 0.52983 16 O -0.45334 0.00717 -0.65460 17 O 0.45324 0.00692 -0.65555 18 O -0.02057 -0.04982 -0.05247 19 O -0.00647 -0.04150 0.41012 20 O -0.05275 0.01123 -0.01207 21 O 0.05865 0.01446 0.01174 22 O -0.16517 -0.05739 -0.01519 23 O 0.03274 -0.03818 -0.12576 24 O -0.02098 0.00680 -0.05279 25 O 0.00676 0.02834 -0.08252 26 O -0.00890 -0.03736 0.02558 27 O 0.18460 0.13590 0.03194 28 O 0.00108 -0.01549 -0.36205 29 O -0.00651 -0.03189 0.43083 30 O -0.44948 -0.00175 -0.66803 31 O 0.44948 -0.00109 -0.66952 32 O -0.02449 0.08613 0.04365 33 O 0.00580 0.15483 0.68086 34 O 0.01953 -0.00748 -0.10296 35 O -0.01271 -0.01877 -0.08001 36 O -0.19576 0.04588 -0.00825 37 O 0.01443 0.03272 -0.07974 38 O -0.02912 0.02374 -0.08825 39 O 0.02126 0.04091 -0.02629 40 O -0.08205 -0.05760 -0.14445 41 O 0.09683 -0.03195 0.02640 42 O 0.02441 -0.06341 -0.00890 43 O 0.00054 -0.00731 1.44788 44 O -0.00123 -0.00409 1.40732 45 O -0.00043 0.00062 1.41716 46 Ru -0.00033 -0.00437 1.65791 47 Ru 0.00398 0.05808 -2.40967 48 Ru -0.00188 0.00318 0.10935 49 Ru -0.00523 -0.02069 -0.15626 50 Ru 0.01312 0.00100 -0.02249 51 Ru 0.05499 -0.08941 0.01604 52 Ru -0.05446 0.07853 0.09278 53 Ru 0.00143 -0.09679 0.02924 54 Ru -0.00070 0.00196 1.63146 55 Ru 0.00509 -0.02306 -2.34514 56 Ru 0.02380 -0.10815 0.11174 57 Ru -0.00584 -0.02789 -0.23041 58 Ru -0.01001 -0.00510 -0.03734 59 Ru 0.02646 -0.03548 -0.00966 60 Ru 0.00948 -0.03085 -0.04725 61 Ru -0.00110 0.00340 1.64760 62 Ru 0.00177 -0.01602 -2.38804 63 Ru 0.02213 0.19473 0.27515 64 Ru -0.00940 0.01660 -0.16175 65 Ru -0.01295 -0.01850 -0.11236 66 Ru 0.03735 0.08126 -0.01043 67 O 0.10503 -0.04490 0.04278 68 O -0.08325 -0.13919 0.06902 69 Ti -0.05686 0.05039 0.13545 70 Ti 0.11042 0.17733 0.01752 71 Ti -0.16270 -0.04482 -0.09706 72 O -0.07243 -0.00919 -0.31404 73 O -0.03282 0.10267 -0.12779 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.204408 0.008634 20.149573 ( 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 0.041692 0.095244 23.457671 ( 0.0000, 0.0000, 0.0000) 9 O 3.215410 0.029156 22.803413 ( 0.0000, 0.0000, 0.0000) 10 O 1.242660 1.552939 21.431526 ( 0.0000, 0.0000, 0.0000) 11 O 5.182064 1.563436 21.466737 ( 0.0000, 0.0000, 0.0000) 12 O 0.049000 0.169810 26.041480 ( 0.0000, 0.0000, 0.0000) 13 O 4.474909 1.628860 24.807540 ( 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 3.214054 3.081293 20.170596 ( 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 0.081555 3.197946 23.414991 ( 0.0000, 0.0000, 0.0000) 23 O 3.204172 3.116880 22.549077 ( 0.0000, 0.0000, 0.0000) 24 O 1.274030 4.661843 21.374610 ( 0.0000, 0.0000, 0.0000) 25 O 5.168641 4.665011 21.414830 ( 0.0000, 0.0000, 0.0000) 26 O 0.032212 3.267991 25.760874 ( 0.0000, 0.0000, 0.0000) 27 O 4.464763 4.832627 24.860026 ( 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 3.215508 6.242811 20.165266 ( 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 0.094690 6.100723 23.386984 ( 0.0000, 0.0000, 0.0000) 37 O 3.207852 6.210406 22.646572 ( 0.0000, 0.0000, 0.0000) 38 O 1.262647 7.787142 21.464079 ( 0.0000, 0.0000, 0.0000) 39 O 5.170607 7.779518 21.481727 ( 0.0000, 0.0000, 0.0000) 40 O 0.037952 6.311162 26.026607 ( 0.0000, 0.0000, 0.0000) 41 O 4.505370 7.801604 24.747638 ( 0.0000, 0.0000, 0.0000) 42 O 1.995574 7.793581 24.764367 ( 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 0.013815 0.007864 21.489096 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209765 1.534857 21.476837 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.244496 0.100645 24.940675 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.050648 1.655857 24.710172 ( 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 0.024086 3.121030 21.462694 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218069 4.634535 21.381503 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.065293 4.860007 24.822106 ( 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 0.027685 6.210214 21.463301 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213573 7.842640 21.439360 ( 0.0000, 0.0000, 0.0000) 67 O 3.202562 -0.037746 26.616400 ( 0.0000, 0.0000, 0.0000) 68 O 2.015881 1.650245 24.807964 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.257176 6.288448 24.482596 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.279149 3.237062 25.387939 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.070457 7.993614 25.088178 ( 0.0000, 0.0000, 0.0000) 72 O 3.351429 3.166187 27.022207 ( 0.0000, 0.0000, 0.0000) 73 O 2.055750 4.850693 24.939642 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:51:17 -2.05 +inf -537.931347 4 1 iter: 2 16:52:17 -1.91 -2.38 -562.555700 36 1 iter: 3 16:53:18 -2.27 -1.47 -537.914252 4 1 iter: 4 16:54:19 -2.71 -2.43 -537.669283 4 1 iter: 5 16:55:18 -3.40 -2.69 -537.620377 3 1 iter: 6 16:56:19 -3.72 -3.15 -537.616465 3 1 iter: 7 16:57:20 -4.34 -3.28 -537.614993 3 1 iter: 8 16:58:20 -4.39 -3.29 -537.612466 3 1 iter: 9 16:59:21 -4.57 -3.52 -537.613150 2 1 iter: 10 17:00:22 -4.72 -3.36 -537.612567 2 1 iter: 11 17:01:22 -4.88 -3.53 -537.611952 2 1 iter: 12 17:02:23 -5.08 -3.88 -537.612384 3 1 iter: 13 17:03:23 -5.63 -3.73 -537.612087 3 1 iter: 14 17:04:23 -5.95 -3.95 -537.612012 2 1 iter: 15 17:05:24 -6.19 -4.07 -537.611947 2 1 iter: 16 17:06:25 -6.49 -4.21 -537.612171 2 1 iter: 17 17:07:25 -6.29 -3.99 -537.611886 2 1 iter: 18 17:08:26 -6.64 -4.03 -537.611948 2 1 iter: 19 17:09:27 -6.58 -4.39 -537.611870 2 1 iter: 20 17:10:27 -6.83 -4.17 -537.611839 2 1 iter: 21 17:11:28 -7.11 -4.38 -537.611847 2 1 iter: 22 17:12:29 -7.21 -4.51 -537.611890 2 1 iter: 23 17:13:28 -7.78 -4.82 -537.611855 2 1 Converged after 23 iterations. Dipole moment: (-85.122912, -65.735820, -0.524681) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.803295 Potential: -581.603922 External: +0.000000 XC: -395.132054 Entropy (-ST): -1.600942 Local: +25.121298 -------------------------- Free energy: -538.412326 Extrapolated: -537.611855 Dipole-layer corrected work functions: 5.686229, 7.278065 eV Fermi level: -6.48215 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.58952 0.49687 0 335 -6.51718 0.39114 0 336 -6.43834 0.26147 0 337 -6.41563 0.22638 1 334 -6.59292 0.50114 1 335 -6.51971 0.39521 1 336 -6.48402 0.33646 1 337 -6.45100 0.28183 No gap Forces in eV/Ang: 0 O 0.00197 0.02193 -0.37373 1 O -0.00070 -0.01848 0.53869 2 O -0.45254 -0.00644 -0.65655 3 O 0.45166 -0.00686 -0.65806 4 O 0.03729 0.01894 -0.09695 5 O -0.00753 -0.03699 0.77421 6 O 0.00691 0.00157 -0.08119 7 O 0.00295 0.01117 -0.05874 8 O 0.00256 0.01881 0.00486 9 O -0.00763 0.04033 0.05862 10 O 0.01317 0.01660 0.04237 11 O 0.01516 -0.06332 0.04568 12 O 0.00114 -0.16711 0.06693 13 O 0.11491 -0.03422 -0.07373 14 O 0.00173 0.00915 -0.31198 15 O -0.00714 0.01401 0.53012 16 O -0.45328 0.00690 -0.65460 17 O 0.45303 0.00681 -0.65594 18 O -0.01549 -0.03729 -0.02174 19 O -0.01054 -0.04391 0.41948 20 O -0.05442 0.01370 -0.00928 21 O 0.06136 0.01650 0.01667 22 O -0.15857 -0.07430 -0.02539 23 O 0.01221 -0.03071 -0.09026 24 O -0.00721 0.00703 -0.03673 25 O 0.00265 0.01746 -0.08652 26 O 0.07906 -0.06513 0.00592 27 O 0.13540 0.18520 -0.09427 28 O 0.00073 -0.01449 -0.36244 29 O -0.00691 -0.03286 0.43106 30 O -0.44978 -0.00128 -0.66875 31 O 0.44944 -0.00069 -0.67025 32 O -0.02037 0.06529 0.04651 33 O 0.00434 0.15706 0.66016 34 O 0.02259 -0.00719 -0.10632 35 O -0.01555 -0.01898 -0.08185 36 O -0.19126 0.04068 -0.01005 37 O 0.01363 0.00816 -0.02119 38 O -0.01493 0.02562 -0.07150 39 O 0.02706 0.03099 -0.03029 40 O -0.02165 -0.05076 -0.12128 41 O 0.01317 -0.05288 -0.01091 42 O -0.02307 -0.08824 -0.06467 43 O 0.00007 -0.00792 1.44848 44 O -0.00128 -0.00598 1.40557 45 O -0.00056 0.00139 1.41361 46 Ru -0.00027 -0.00398 1.65680 47 Ru 0.00431 0.06107 -2.41805 48 Ru -0.00157 0.01446 0.07030 49 Ru -0.00498 -0.02222 -0.15329 50 Ru 0.02716 -0.00011 -0.02815 51 Ru 0.04732 -0.06779 0.01226 52 Ru -0.02791 0.03173 0.09079 53 Ru 0.01310 -0.08708 -0.00998 54 Ru -0.00093 0.00107 1.63002 55 Ru 0.00580 -0.02220 -2.34893 56 Ru 0.02330 -0.11982 0.09265 57 Ru -0.00677 -0.03302 -0.23308 58 Ru -0.00690 -0.00987 -0.03633 59 Ru 0.01803 -0.00961 0.00403 60 Ru 0.05382 -0.01508 -0.02848 61 Ru -0.00094 0.00407 1.64602 62 Ru 0.00285 -0.01910 -2.39324 63 Ru 0.02243 0.20917 0.26547 64 Ru -0.00916 0.02198 -0.16331 65 Ru -0.01454 -0.00639 -0.06956 66 Ru 0.02806 0.05533 0.00596 67 O 0.11274 -0.01988 0.07760 68 O 0.00466 -0.11332 0.02502 69 Ti -0.01772 0.03554 0.07076 70 Ti 0.00473 0.25588 -0.06884 71 Ti -0.13154 -0.03068 -0.09087 72 O -0.07406 -0.06770 -0.20739 73 O -0.10518 0.04772 -0.04200 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.205678 0.010236 20.144744 ( 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 0.042957 0.094931 23.460220 ( 0.0000, 0.0000, 0.0000) 9 O 3.216364 0.030961 22.810398 ( 0.0000, 0.0000, 0.0000) 10 O 1.243586 1.553772 21.431320 ( 0.0000, 0.0000, 0.0000) 11 O 5.182831 1.560403 21.470212 ( 0.0000, 0.0000, 0.0000) 12 O 0.049076 0.161569 26.041820 ( 0.0000, 0.0000, 0.0000) 13 O 4.475674 1.628901 24.803785 ( 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 3.214185 3.078981 20.168330 ( 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 0.075030 3.195195 23.416341 ( 0.0000, 0.0000, 0.0000) 23 O 3.206824 3.115648 22.542288 ( 0.0000, 0.0000, 0.0000) 24 O 1.272408 4.661932 21.372303 ( 0.0000, 0.0000, 0.0000) 25 O 5.169231 4.666234 21.412074 ( 0.0000, 0.0000, 0.0000) 26 O 0.027048 3.267676 25.763008 ( 0.0000, 0.0000, 0.0000) 27 O 4.470249 4.837667 24.869874 ( 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 3.215339 6.246927 20.166297 ( 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 0.088177 6.104277 23.384795 ( 0.0000, 0.0000, 0.0000) 37 O 3.209410 6.213193 22.642132 ( 0.0000, 0.0000, 0.0000) 38 O 1.262091 7.788921 21.458570 ( 0.0000, 0.0000, 0.0000) 39 O 5.171161 7.782071 21.480943 ( 0.0000, 0.0000, 0.0000) 40 O 0.035322 6.304080 26.020543 ( 0.0000, 0.0000, 0.0000) 41 O 4.509219 7.801876 24.750978 ( 0.0000, 0.0000, 0.0000) 42 O 1.997776 7.790806 24.769273 ( 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 0.014680 0.008382 21.489685 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.211790 1.530990 21.476563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242722 0.101876 24.942536 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.048878 1.652355 24.714046 ( 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 0.023581 3.120328 21.462398 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218388 4.634620 21.378637 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.063451 4.857187 24.818063 ( 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 0.026984 6.211269 21.459067 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.214743 7.847350 21.438987 ( 0.0000, 0.0000, 0.0000) 67 O 3.212230 -0.040762 26.617722 ( 0.0000, 0.0000, 0.0000) 68 O 2.009466 1.644192 24.813696 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.251584 6.292232 24.483667 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.287211 3.237640 25.377509 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.064489 7.989191 25.084450 ( 0.0000, 0.0000, 0.0000) 72 O 3.347137 3.170892 27.008460 ( 0.0000, 0.0000, 0.0000) 73 O 2.059341 4.851476 24.925048 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:15:55 -2.27 +inf -538.669665 3 1 iter: 2 17:16:55 -1.47 -2.11 -610.729774 35 1 iter: 3 17:17:55 -1.70 -1.25 -537.832707 34 1 iter: 4 17:18:56 -2.53 -2.51 -537.675112 3 1 iter: 5 17:19:55 -2.95 -2.78 -537.638166 3 1 iter: 6 17:20:55 -3.48 -3.10 -537.633926 3 1 iter: 7 17:21:56 -3.81 -3.23 -537.628984 3 1 iter: 8 17:22:56 -4.00 -3.26 -537.626912 3 1 iter: 9 17:23:55 -4.15 -3.40 -537.627189 2 1 iter: 10 17:24:56 -4.68 -3.48 -537.626302 2 1 iter: 11 17:25:56 -4.71 -3.54 -537.628384 3 1 iter: 12 17:26:55 -4.95 -3.40 -537.626500 3 1 iter: 13 17:27:54 -5.15 -3.67 -537.626601 3 1 iter: 14 17:28:49 -5.48 -3.67 -537.625993 2 1 iter: 15 17:29:45 -5.79 -3.85 -537.625796 2 1 iter: 16 17:30:40 -5.94 -4.02 -537.625442 2 1 iter: 17 17:31:36 -6.46 -4.17 -537.625740 2 1 iter: 18 17:32:31 -6.45 -4.07 -537.625445 2 1 iter: 19 17:33:27 -6.69 -4.11 -537.625582 2 1 iter: 20 17:34:22 -6.58 -4.31 -537.625533 2 1 iter: 21 17:35:17 -6.94 -4.46 -537.625507 2 1 iter: 22 17:36:13 -7.09 -4.49 -537.625567 2 1 iter: 23 17:37:08 -7.40 -4.71 -537.625582 2 1 Converged after 23 iterations. Dipole moment: (-84.101094, -65.815550, -0.521847) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +415.614815 Potential: -582.254407 External: +0.000000 XC: -395.308291 Entropy (-ST): -1.599431 Local: +25.122017 -------------------------- Free energy: -538.425297 Extrapolated: -537.625582 Dipole-layer corrected work functions: 5.685593, 7.268833 eV Fermi level: -6.47721 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.58379 0.49587 0 335 -6.50904 0.38594 0 336 -6.43377 0.26205 0 337 -6.41161 0.22775 1 334 -6.58821 0.50141 1 335 -6.51212 0.39092 1 336 -6.47883 0.33603 1 337 -6.44678 0.28300 No gap Forces in eV/Ang: 0 O 0.00175 0.02269 -0.37157 1 O -0.00132 -0.02060 0.53821 2 O -0.45218 -0.00626 -0.65599 3 O 0.45128 -0.00665 -0.65765 4 O 0.04724 0.01853 -0.08214 5 O -0.00903 -0.02917 0.77243 6 O 0.01357 0.00432 -0.08841 7 O -0.00306 0.01338 -0.06491 8 O 0.00381 -0.00107 -0.02618 9 O -0.02224 0.01218 0.01783 10 O 0.01050 0.01095 0.04519 11 O 0.00140 -0.03422 0.01192 12 O -0.01946 -0.12204 0.07998 13 O 0.05573 -0.04308 -0.04555 14 O 0.00173 0.00774 -0.31081 15 O -0.00681 0.01602 0.53126 16 O -0.45287 0.00697 -0.65311 17 O 0.45239 0.00693 -0.65464 18 O -0.00623 -0.01697 0.00468 19 O -0.01231 -0.05028 0.42002 20 O -0.05711 0.01644 -0.00364 21 O 0.06466 0.01870 0.02306 22 O -0.13936 -0.07864 -0.01844 23 O 0.02020 -0.02089 -0.07917 24 O -0.00365 0.00676 -0.01416 25 O -0.00754 0.00038 -0.07315 26 O 0.12127 -0.08498 -0.02234 27 O 0.03934 0.19250 -0.13746 28 O 0.00060 -0.01366 -0.36111 29 O -0.00673 -0.03443 0.43397 30 O -0.44961 -0.00152 -0.66802 31 O 0.44903 -0.00104 -0.66960 32 O -0.01783 0.02913 0.03290 33 O 0.00419 0.15833 0.63512 34 O 0.02674 -0.01035 -0.10939 35 O -0.01939 -0.02103 -0.08374 36 O -0.16468 0.03143 -0.02651 37 O 0.02108 0.01065 0.01675 38 O -0.00301 0.02358 -0.04220 39 O 0.02795 0.02265 -0.03090 40 O 0.05051 -0.03283 -0.08211 41 O -0.04987 -0.05847 -0.03458 42 O -0.04430 -0.07981 -0.07946 43 O -0.00022 -0.00918 1.45377 44 O -0.00135 -0.00604 1.40752 45 O -0.00075 0.00123 1.41385 46 Ru -0.00022 -0.00390 1.65721 47 Ru 0.00465 0.06499 -2.41747 48 Ru 0.00001 0.02313 0.02595 49 Ru -0.00521 -0.02133 -0.15316 50 Ru 0.03376 0.00239 -0.02638 51 Ru 0.02876 -0.04639 0.01104 52 Ru 0.00652 -0.01540 0.07028 53 Ru 0.02588 -0.06379 -0.03311 54 Ru -0.00095 0.00122 1.63008 55 Ru 0.00641 -0.02168 -2.34564 56 Ru 0.02130 -0.13089 0.07751 57 Ru -0.00765 -0.03769 -0.23770 58 Ru -0.00652 -0.01130 -0.02513 59 Ru 0.00598 0.01383 0.00711 60 Ru 0.05962 -0.01329 -0.02028 61 Ru -0.00074 0.00396 1.64585 62 Ru 0.00362 -0.02297 -2.39034 63 Ru 0.02111 0.22342 0.26625 64 Ru -0.00894 0.02606 -0.16722 65 Ru -0.01506 0.00816 -0.02049 66 Ru 0.01637 0.03363 0.01933 67 O 0.09536 -0.00326 0.10561 68 O 0.08341 -0.05368 0.02685 69 Ti 0.01762 0.02480 -0.02458 70 Ti -0.09510 0.24785 -0.15019 71 Ti -0.08710 -0.01775 -0.06318 72 O -0.04527 -0.05967 -0.01628 73 O -0.20464 -0.00309 0.00100 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.207724 0.011186 20.139309 ( 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 0.043378 0.095183 23.460706 ( 0.0000, 0.0000, 0.0000) 9 O 3.217689 0.033006 22.815360 ( 0.0000, 0.0000, 0.0000) 10 O 1.244473 1.554153 21.432150 ( 0.0000, 0.0000, 0.0000) 11 O 5.183394 1.556847 21.472002 ( 0.0000, 0.0000, 0.0000) 12 O 0.051337 0.152199 26.043268 ( 0.0000, 0.0000, 0.0000) 13 O 4.478497 1.628135 24.801865 ( 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 3.213695 3.076515 20.166391 ( 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 0.066688 3.191031 23.416523 ( 0.0000, 0.0000, 0.0000) 23 O 3.209410 3.113583 22.534802 ( 0.0000, 0.0000, 0.0000) 24 O 1.270744 4.661685 21.370119 ( 0.0000, 0.0000, 0.0000) 25 O 5.169039 4.666582 21.407423 ( 0.0000, 0.0000, 0.0000) 26 O 0.029244 3.265993 25.763766 ( 0.0000, 0.0000, 0.0000) 27 O 4.475764 4.843880 24.871675 ( 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 3.214316 6.250345 20.168007 ( 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 0.078352 6.106964 23.382076 ( 0.0000, 0.0000, 0.0000) 37 O 3.210410 6.214560 22.639503 ( 0.0000, 0.0000, 0.0000) 38 O 1.261247 7.790257 21.453545 ( 0.0000, 0.0000, 0.0000) 39 O 5.172080 7.784119 21.479272 ( 0.0000, 0.0000, 0.0000) 40 O 0.031498 6.299350 26.012874 ( 0.0000, 0.0000, 0.0000) 41 O 4.511013 7.801980 24.752849 ( 0.0000, 0.0000, 0.0000) 42 O 1.997969 7.788398 24.767157 ( 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 0.015956 0.008440 21.488879 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.214035 1.526333 21.476475 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.241799 0.103554 24.946272 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.049004 1.648368 24.715726 ( 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 0.022735 3.119134 21.461085 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218469 4.634230 21.376847 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.062667 4.855137 24.814648 ( 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 0.025778 6.211584 21.454717 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.215945 7.851036 21.439407 ( 0.0000, 0.0000, 0.0000) 67 O 3.218801 -0.043803 26.621080 ( 0.0000, 0.0000, 0.0000) 68 O 2.007580 1.639336 24.817514 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.248328 6.297048 24.485333 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.288979 3.245236 25.369810 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.058199 7.986125 25.078809 ( 0.0000, 0.0000, 0.0000) 72 O 3.343799 3.168622 26.998295 ( 0.0000, 0.0000, 0.0000) 73 O 2.059118 4.858262 24.924151 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:39:20 -2.41 +inf -537.790427 4 1 iter: 2 17:40:14 -2.24 -2.52 -550.480117 4 1 iter: 3 17:41:07 -2.57 -1.57 -537.743092 4 1 iter: 4 17:42:01 -3.01 -2.62 -537.647535 3 1 iter: 5 17:43:01 -3.70 -3.02 -537.641438 3 1 iter: 6 17:44:02 -4.18 -3.32 -537.639754 3 1 iter: 7 17:45:02 -4.69 -3.44 -537.639117 3 1 iter: 8 17:46:03 -4.70 -3.44 -537.638411 3 1 iter: 9 17:47:04 -4.87 -3.58 -537.639347 2 1 iter: 10 17:48:04 -5.23 -3.52 -537.638870 3 1 iter: 11 17:49:05 -5.30 -3.43 -537.638151 3 1 iter: 12 17:50:06 -5.21 -3.79 -537.638226 3 1 iter: 13 17:51:06 -5.83 -3.89 -537.637993 2 1 iter: 14 17:52:07 -6.18 -4.04 -537.638000 2 1 iter: 15 17:53:07 -6.45 -4.10 -537.638090 2 1 iter: 16 17:54:08 -6.48 -4.10 -537.637840 2 1 iter: 17 17:55:08 -6.55 -3.79 -537.637916 2 1 iter: 18 17:56:09 -6.98 -4.33 -537.637970 2 1 iter: 19 17:57:09 -7.04 -4.39 -537.637937 2 1 iter: 20 17:58:10 -6.93 -4.55 -537.637914 2 1 iter: 21 17:59:11 -6.93 -4.54 -537.637946 2 1 iter: 22 18:00:10 -7.17 -4.83 -537.637879 2 1 iter: 23 18:01:10 -7.50 -4.47 -537.637944 2 1 Converged after 23 iterations. Dipole moment: (-83.313557, -65.831349, -0.518140) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.301394 Potential: -582.807459 External: +0.000000 XC: -395.456377 Entropy (-ST): -1.597381 Local: +25.123189 -------------------------- Free energy: -538.436634 Extrapolated: -537.637944 Dipole-layer corrected work functions: 5.685830, 7.257821 eV Fermi level: -6.47183 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57726 0.49440 0 335 -6.49993 0.37986 0 336 -6.42977 0.26426 0 337 -6.40722 0.22925 1 334 -6.58252 0.50104 1 335 -6.50387 0.38630 1 336 -6.47240 0.33430 1 337 -6.44179 0.28365 No gap Forces in eV/Ang: 0 O 0.00145 0.02357 -0.37091 1 O -0.00252 -0.02233 0.53827 2 O -0.45219 -0.00647 -0.65602 3 O 0.45126 -0.00670 -0.65784 4 O 0.04934 0.00040 -0.02108 5 O -0.00769 -0.02310 0.76466 6 O 0.01996 0.00829 -0.09568 7 O -0.00898 0.01534 -0.07080 8 O 0.00360 -0.03223 -0.04653 9 O -0.02967 -0.01596 -0.00357 10 O 0.00936 0.00284 0.03449 11 O 0.00099 0.01274 -0.01957 12 O -0.03963 -0.04051 0.04560 13 O -0.04171 -0.03231 -0.01150 14 O 0.00151 0.00555 -0.31019 15 O -0.00631 0.01703 0.53309 16 O -0.45286 0.00703 -0.65235 17 O 0.45206 0.00692 -0.65395 18 O 0.00252 0.00393 0.02758 19 O -0.01049 -0.05809 0.41284 20 O -0.06014 0.01887 0.00139 21 O 0.06778 0.02042 0.02776 22 O -0.09451 -0.04413 -0.00654 23 O 0.01725 -0.01579 -0.01091 24 O -0.00785 0.00394 0.00994 25 O -0.01577 -0.01985 -0.02408 26 O 0.12248 -0.06339 -0.05945 27 O -0.09016 0.16643 -0.15657 28 O 0.00069 -0.01252 -0.36050 29 O -0.00608 -0.03502 0.43783 30 O -0.44966 -0.00135 -0.66789 31 O 0.44895 -0.00103 -0.66965 32 O -0.01005 -0.01717 0.00892 33 O 0.00563 0.15925 0.60393 34 O 0.03112 -0.01574 -0.11295 35 O -0.02348 -0.02374 -0.08634 36 O -0.11838 -0.00278 -0.04113 37 O 0.01941 0.01747 0.06046 38 O 0.02188 0.00625 0.00663 39 O 0.02257 0.00739 -0.02717 40 O 0.08093 0.02589 -0.02417 41 O -0.11257 -0.04827 -0.04986 42 O -0.05994 -0.03288 -0.05580 43 O -0.00037 -0.01028 1.45667 44 O -0.00136 -0.00663 1.40712 45 O -0.00098 0.00171 1.41220 46 Ru -0.00017 -0.00361 1.65748 47 Ru 0.00499 0.06834 -2.42258 48 Ru 0.00367 0.02981 -0.02415 49 Ru -0.00612 -0.02012 -0.15842 50 Ru 0.03160 0.00783 -0.02241 51 Ru 0.00672 -0.02926 -0.00836 52 Ru 0.04222 -0.05378 0.05086 53 Ru 0.01906 -0.04356 -0.02128 54 Ru -0.00080 0.00031 1.62974 55 Ru 0.00687 -0.02197 -2.34695 56 Ru 0.01847 -0.14140 0.06464 57 Ru -0.00830 -0.04108 -0.24553 58 Ru -0.01216 -0.01260 -0.00961 59 Ru -0.00922 0.03465 -0.02123 60 Ru 0.02896 -0.03241 -0.03583 61 Ru -0.00051 0.00464 1.64521 62 Ru 0.00413 -0.02543 -2.39323 63 Ru 0.01851 0.23654 0.27306 64 Ru -0.00906 0.02902 -0.17457 65 Ru -0.01665 0.02345 0.01602 66 Ru 0.00360 0.02192 0.01587 67 O 0.06242 -0.00603 0.11107 68 O 0.15246 0.02945 0.01864 69 Ti 0.03980 0.01821 -0.11904 70 Ti -0.12482 0.17860 -0.19498 71 Ti -0.03475 -0.00902 -0.01934 72 O -0.03234 -0.04462 0.04964 73 O -0.18724 -0.02443 0.00052 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.210140 0.011086 20.135618 ( 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 0.042971 0.095376 23.458959 ( 0.0000, 0.0000, 0.0000) 9 O 3.218588 0.034462 22.816998 ( 0.0000, 0.0000, 0.0000) 10 O 1.245119 1.554041 21.433813 ( 0.0000, 0.0000, 0.0000) 11 O 5.183809 1.554413 21.471656 ( 0.0000, 0.0000, 0.0000) 12 O 0.054147 0.145083 26.045088 ( 0.0000, 0.0000, 0.0000) 13 O 4.481288 1.626815 24.801947 ( 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 3.212851 3.074826 20.165622 ( 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 0.058945 3.187157 23.415643 ( 0.0000, 0.0000, 0.0000) 23 O 3.211058 3.111345 22.529917 ( 0.0000, 0.0000, 0.0000) 24 O 1.269465 4.661306 21.368916 ( 0.0000, 0.0000, 0.0000) 25 O 5.168118 4.665884 21.403005 ( 0.0000, 0.0000, 0.0000) 26 O 0.037570 3.263532 25.762353 ( 0.0000, 0.0000, 0.0000) 27 O 4.478295 4.850404 24.864667 ( 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 3.212871 6.251739 20.169695 ( 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 0.068064 6.107657 23.379563 ( 0.0000, 0.0000, 0.0000) 37 O 3.210682 6.214471 22.639795 ( 0.0000, 0.0000, 0.0000) 38 O 1.260794 7.790642 21.450999 ( 0.0000, 0.0000, 0.0000) 39 O 5.173185 7.785057 21.477212 ( 0.0000, 0.0000, 0.0000) 40 O 0.028419 6.299049 26.006467 ( 0.0000, 0.0000, 0.0000) 41 O 4.509383 7.801410 24.752374 ( 0.0000, 0.0000, 0.0000) 42 O 1.995737 7.787227 24.759810 ( 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 0.017351 0.008213 21.486947 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.215762 1.522245 21.476332 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242275 0.104655 24.950953 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.050694 1.644746 24.715204 ( 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 0.021701 3.117863 21.459258 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218270 4.633824 21.376049 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.062737 4.853776 24.812257 ( 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 0.024410 6.211369 21.451683 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.216844 7.853002 21.440285 ( 0.0000, 0.0000, 0.0000) 67 O 3.221038 -0.046076 26.625873 ( 0.0000, 0.0000, 0.0000) 68 O 2.011553 1.637603 24.818455 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.248453 6.301295 24.485963 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.284487 3.257224 25.365892 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.053396 7.985097 25.073574 ( 0.0000, 0.0000, 0.0000) 72 O 3.341791 3.161003 26.993125 ( 0.0000, 0.0000, 0.0000) 73 O 2.055219 4.867793 24.934198 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:03:35 -2.43 +inf -537.842183 3 1 iter: 2 18:04:35 -2.15 -2.46 -554.985581 4 1 iter: 3 18:05:35 -2.46 -1.52 -537.801617 4 1 iter: 4 18:06:36 -2.93 -2.51 -537.658451 3 1 iter: 5 18:07:36 -3.53 -3.04 -537.651876 3 1 iter: 6 18:08:36 -3.98 -3.37 -537.650752 3 1 iter: 7 18:09:37 -4.57 -3.47 -537.649940 3 1 iter: 8 18:10:37 -4.71 -3.56 -537.649107 3 1 iter: 9 18:11:37 -4.89 -3.55 -537.648880 2 1 iter: 10 18:12:37 -5.17 -3.77 -537.648672 2 1 iter: 11 18:13:37 -5.33 -3.61 -537.648708 2 1 iter: 12 18:14:38 -5.49 -3.90 -537.649127 3 1 iter: 13 18:15:38 -5.90 -3.77 -537.648433 3 1 iter: 14 18:16:33 -6.23 -4.20 -537.648471 2 1 iter: 15 18:17:29 -6.44 -4.26 -537.648653 2 1 iter: 16 18:18:24 -6.68 -4.17 -537.648438 2 1 iter: 17 18:19:20 -7.02 -4.19 -537.648526 2 1 iter: 18 18:20:16 -6.99 -4.33 -537.648654 2 1 iter: 19 18:21:11 -7.05 -4.29 -537.648570 2 1 iter: 20 18:22:06 -6.95 -4.49 -537.648581 2 1 iter: 21 18:23:02 -6.95 -4.50 -537.648682 2 1 iter: 22 18:23:58 -7.37 -4.66 -537.648621 2 1 iter: 23 18:24:53 -7.65 -4.76 -537.648645 2 1 Converged after 23 iterations. Dipole moment: (-82.898746, -65.720019, -0.516465) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.666388 Potential: -583.099268 External: +0.000000 XC: -395.536946 Entropy (-ST): -1.594913 Local: +25.118637 -------------------------- Free energy: -538.446101 Extrapolated: -537.648645 Dipole-layer corrected work functions: 5.685597, 7.252507 eV Fermi level: -6.46905 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57402 0.49380 0 335 -6.49467 0.37580 0 336 -6.42846 0.26659 0 337 -6.40543 0.23073 1 334 -6.57973 0.50102 1 335 -6.49950 0.38369 1 336 -6.46897 0.33320 1 337 -6.43889 0.28344 Gap: 0.026 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00126 0.02416 -0.37063 1 O -0.00397 -0.02315 0.53788 2 O -0.45220 -0.00657 -0.65600 3 O 0.45121 -0.00657 -0.65792 4 O 0.03553 -0.00830 0.03055 5 O -0.00292 -0.01855 0.75314 6 O 0.02392 0.01221 -0.10083 7 O -0.01255 0.01598 -0.07409 8 O 0.00469 -0.05360 -0.03784 9 O -0.02852 -0.03037 0.00044 10 O 0.01124 -0.00283 0.01562 11 O 0.00149 0.03694 -0.03352 12 O -0.04078 0.02290 0.00607 13 O -0.10392 -0.00648 0.00418 14 O 0.00109 0.00425 -0.30959 15 O -0.00572 0.01762 0.53284 16 O -0.45304 0.00716 -0.65194 17 O 0.45196 0.00691 -0.65345 18 O 0.01018 0.01808 0.02118 19 O -0.00686 -0.06558 0.40134 20 O -0.06255 0.02005 0.00499 21 O 0.06990 0.02109 0.03012 22 O -0.04146 -0.00445 0.00681 23 O 0.00269 -0.00638 0.04857 24 O -0.01658 0.00086 0.02801 25 O -0.01800 -0.02272 0.01381 26 O 0.08198 -0.03619 -0.07326 27 O -0.15959 0.07446 -0.09679 28 O 0.00103 -0.01206 -0.35986 29 O -0.00516 -0.03544 0.43993 30 O -0.44961 -0.00134 -0.66782 31 O 0.44889 -0.00119 -0.66978 32 O 0.00029 -0.03682 -0.01329 33 O 0.00819 0.15979 0.58364 34 O 0.03444 -0.02170 -0.11603 35 O -0.02638 -0.02604 -0.08829 36 O -0.04800 -0.02796 -0.03752 37 O 0.01617 0.02822 0.03807 38 O 0.03846 -0.00608 0.02767 39 O 0.00816 -0.00148 -0.01902 40 O 0.08870 0.03289 0.01672 41 O -0.11810 -0.01875 -0.04562 42 O -0.03940 0.01034 0.00096 43 O -0.00034 -0.01110 1.46023 44 O -0.00137 -0.00620 1.40822 45 O -0.00120 0.00166 1.41284 46 Ru -0.00015 -0.00344 1.65760 47 Ru 0.00524 0.07048 -2.42359 48 Ru 0.00866 0.03158 -0.05848 49 Ru -0.00756 -0.01833 -0.16615 50 Ru 0.02073 0.00924 -0.01215 51 Ru -0.01365 -0.00106 -0.01180 52 Ru 0.04731 -0.07057 0.05786 53 Ru 0.01080 -0.01843 0.00055 54 Ru -0.00052 -0.00002 1.62940 55 Ru 0.00705 -0.02254 -2.34627 56 Ru 0.01598 -0.14580 0.06175 57 Ru -0.00850 -0.04188 -0.25308 58 Ru -0.01468 -0.00589 0.01217 59 Ru -0.02538 0.02920 -0.03090 60 Ru -0.01639 -0.02355 -0.04961 61 Ru -0.00032 0.00476 1.64476 62 Ru 0.00433 -0.02669 -2.39346 63 Ru 0.01537 0.24252 0.28176 64 Ru -0.00977 0.02879 -0.18289 65 Ru -0.01604 0.02454 0.03929 66 Ru -0.00574 0.00653 0.01000 67 O 0.06250 -0.00706 0.07373 68 O 0.11956 0.03978 0.01052 69 Ti 0.00903 0.02610 -0.15898 70 Ti -0.09137 0.10152 -0.17261 71 Ti 0.00837 -0.01826 0.01123 72 O -0.04549 0.01253 0.03399 73 O -0.06487 -0.04161 -0.08692 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.212169 0.011763 20.133924 ( 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 0.043476 0.094147 23.458249 ( 0.0000, 0.0000, 0.0000) 9 O 3.217423 0.034693 22.818312 ( 0.0000, 0.0000, 0.0000) 10 O 1.245668 1.554440 21.435247 ( 0.0000, 0.0000, 0.0000) 11 O 5.184224 1.553951 21.472180 ( 0.0000, 0.0000, 0.0000) 12 O 0.052387 0.141253 26.046963 ( 0.0000, 0.0000, 0.0000) 13 O 4.480629 1.625607 24.799539 ( 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 3.212904 3.074460 20.165661 ( 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 0.053557 3.185060 23.415748 ( 0.0000, 0.0000, 0.0000) 23 O 3.211949 3.110759 22.528206 ( 0.0000, 0.0000, 0.0000) 24 O 1.268781 4.661763 21.368816 ( 0.0000, 0.0000, 0.0000) 25 O 5.167696 4.665866 21.401572 ( 0.0000, 0.0000, 0.0000) 26 O 0.040271 3.260799 25.760540 ( 0.0000, 0.0000, 0.0000) 27 O 4.477540 4.857688 24.861609 ( 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 3.212451 6.252535 20.170351 ( 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 0.062077 6.108358 23.378284 ( 0.0000, 0.0000, 0.0000) 37 O 3.211761 6.215776 22.639134 ( 0.0000, 0.0000, 0.0000) 38 O 1.261300 7.791350 21.449824 ( 0.0000, 0.0000, 0.0000) 39 O 5.174201 7.786143 21.476068 ( 0.0000, 0.0000, 0.0000) 40 O 0.031337 6.298044 26.003946 ( 0.0000, 0.0000, 0.0000) 41 O 4.506928 7.798988 24.751165 ( 0.0000, 0.0000, 0.0000) 42 O 1.993807 7.785355 24.759592 ( 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 0.018626 0.008624 21.486211 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216637 1.520413 21.476460 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242681 0.103334 24.954560 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.051250 1.641858 24.715586 ( 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 0.021138 3.117606 21.458699 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218260 4.634433 21.375118 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.062115 4.851864 24.809737 ( 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 0.023748 6.212112 21.450794 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.217561 7.855150 21.440678 ( 0.0000, 0.0000, 0.0000) 67 O 3.226720 -0.046746 26.629800 ( 0.0000, 0.0000, 0.0000) 68 O 2.014377 1.635647 24.820345 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.248072 6.303133 24.483274 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.282766 3.264023 25.358979 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.049987 7.983320 25.072263 ( 0.0000, 0.0000, 0.0000) 72 O 3.338470 3.161657 26.987727 ( 0.0000, 0.0000, 0.0000) 73 O 2.050586 4.866776 24.927501 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:27:07 -2.79 +inf -537.665444 3 1 iter: 2 18:28:03 -3.28 -3.10 -538.221049 3 1 iter: 3 18:28:58 -3.71 -2.20 -537.659780 3 1 iter: 4 18:29:54 -4.11 -3.32 -537.656287 3 1 iter: 5 18:30:49 -4.86 -3.51 -537.655894 3 1 iter: 6 18:31:44 -5.07 -3.74 -537.655879 2 1 iter: 7 18:32:40 -5.19 -3.81 -537.655808 2 1 iter: 8 18:33:36 -5.56 -3.94 -537.655978 2 1 iter: 9 18:34:31 -5.73 -3.90 -537.655763 2 1 iter: 10 18:35:25 -5.75 -3.68 -537.655926 3 1 iter: 11 18:36:18 -6.07 -3.97 -537.655684 3 1 iter: 12 18:37:11 -6.55 -4.27 -537.655612 2 1 iter: 13 18:38:05 -6.75 -4.36 -537.655659 2 1 iter: 14 18:39:03 -6.84 -4.48 -537.655641 2 1 iter: 15 18:40:03 -7.19 -4.56 -537.655569 1 1 iter: 16 18:41:02 -7.43 -4.44 -537.655683 2 1 Converged after 16 iterations. Dipole moment: (-82.572658, -65.608622, -0.517812) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.779441 Potential: -583.201264 External: +0.000000 XC: -395.554185 Entropy (-ST): -1.593363 Local: +25.117007 -------------------------- Free energy: -538.452365 Extrapolated: -537.655683 Dipole-layer corrected work functions: 5.685282, 7.256278 eV Fermi level: -6.47078 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57572 0.49378 0 335 -6.49513 0.37372 0 336 -6.43088 0.26771 0 337 -6.40772 0.23159 1 334 -6.58167 0.50128 1 335 -6.50064 0.38274 1 336 -6.47041 0.33271 1 337 -6.44058 0.28338 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00139 0.02483 -0.36922 1 O -0.00529 -0.02372 0.53907 2 O -0.45211 -0.00672 -0.65546 3 O 0.45107 -0.00662 -0.65745 4 O 0.01945 -0.00657 0.05351 5 O 0.00360 -0.01105 0.75136 6 O 0.02613 0.01609 -0.10428 7 O -0.01437 0.01643 -0.07338 8 O 0.00569 -0.05286 -0.02581 9 O -0.01336 -0.02948 -0.00818 10 O 0.01403 -0.00001 0.00512 11 O -0.00237 0.03234 -0.04972 12 O -0.02604 0.04184 -0.02384 13 O -0.08328 -0.00163 0.03849 14 O 0.00101 0.00400 -0.30787 15 O -0.00568 0.01740 0.53367 16 O -0.45315 0.00711 -0.65121 17 O 0.45189 0.00684 -0.65275 18 O 0.00792 0.02049 0.01117 19 O -0.00364 -0.06955 0.40161 20 O -0.06340 0.02092 0.00707 21 O 0.07118 0.02120 0.03231 22 O 0.00055 0.00053 0.00125 23 O -0.00913 0.00141 0.05882 24 O -0.02071 -0.00266 0.04263 25 O -0.01243 -0.01957 0.01419 26 O 0.05564 -0.02689 -0.06781 27 O -0.14930 -0.01619 -0.07205 28 O 0.00110 -0.01152 -0.35757 29 O -0.00483 -0.03553 0.44090 30 O -0.44956 -0.00106 -0.66718 31 O 0.44872 -0.00106 -0.66930 32 O 0.00359 -0.03869 -0.02059 33 O 0.00989 0.16113 0.57831 34 O 0.03571 -0.02560 -0.11750 35 O -0.02721 -0.02594 -0.08707 36 O 0.00661 -0.02500 -0.04154 37 O 0.00307 0.02665 -0.00806 38 O 0.03719 -0.01699 0.03623 39 O -0.00870 -0.00207 -0.01438 40 O 0.06141 0.03062 0.03180 41 O -0.10358 0.00845 -0.03817 42 O -0.03129 0.04454 0.00283 43 O -0.00039 -0.01139 1.46253 44 O -0.00142 -0.00651 1.40937 45 O -0.00132 0.00178 1.41368 46 Ru -0.00012 -0.00321 1.65735 47 Ru 0.00550 0.07129 -2.42235 48 Ru 0.01130 0.03441 -0.07638 49 Ru -0.00838 -0.01864 -0.16682 50 Ru 0.01063 0.00690 -0.00568 51 Ru -0.02444 0.02133 -0.00181 52 Ru 0.02014 -0.06131 0.07178 53 Ru 0.00383 -0.01047 0.00977 54 Ru -0.00040 -0.00053 1.62878 55 Ru 0.00731 -0.02246 -2.34365 56 Ru 0.01525 -0.14862 0.06405 57 Ru -0.00908 -0.04158 -0.25441 58 Ru -0.00787 0.00195 0.02628 59 Ru -0.04147 0.01107 -0.01716 60 Ru -0.05010 -0.00970 -0.04499 61 Ru -0.00017 0.00509 1.64422 62 Ru 0.00471 -0.02726 -2.39174 63 Ru 0.01427 0.24635 0.28586 64 Ru -0.01057 0.02704 -0.18579 65 Ru -0.00647 0.01411 0.04260 66 Ru -0.01024 -0.00431 -0.00101 67 O 0.04095 -0.00898 0.04252 68 O 0.07888 0.03341 0.01064 69 Ti -0.05939 0.01847 -0.12953 70 Ti -0.05686 0.05828 -0.05934 71 Ti 0.02693 -0.02151 0.01998 72 O -0.03182 0.02480 -0.03218 73 O -0.02417 -0.01564 -0.07504 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.214155 0.012350 20.134402 ( 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 0.044065 0.091910 23.456982 ( 0.0000, 0.0000, 0.0000) 9 O 3.215365 0.033995 22.817937 ( 0.0000, 0.0000, 0.0000) 10 O 1.246292 1.554929 21.436900 ( 0.0000, 0.0000, 0.0000) 11 O 5.184474 1.554807 21.471460 ( 0.0000, 0.0000, 0.0000) 12 O 0.049054 0.140074 26.048510 ( 0.0000, 0.0000, 0.0000) 13 O 4.478472 1.624188 24.797846 ( 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 3.213174 3.075130 20.166414 ( 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 0.049838 3.183679 23.415621 ( 0.0000, 0.0000, 0.0000) 23 O 3.211845 3.110856 22.529351 ( 0.0000, 0.0000, 0.0000) 24 O 1.268241 4.662405 21.370175 ( 0.0000, 0.0000, 0.0000) 25 O 5.167161 4.665590 21.401309 ( 0.0000, 0.0000, 0.0000) 26 O 0.043628 3.257320 25.757163 ( 0.0000, 0.0000, 0.0000) 27 O 4.473263 4.863950 24.855911 ( 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 3.212313 6.251972 20.170371 ( 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 0.058337 6.108165 23.377106 ( 0.0000, 0.0000, 0.0000) 37 O 3.212686 6.217267 22.638437 ( 0.0000, 0.0000, 0.0000) 38 O 1.262642 7.791507 21.450567 ( 0.0000, 0.0000, 0.0000) 39 O 5.174923 7.786841 21.475009 ( 0.0000, 0.0000, 0.0000) 40 O 0.037103 6.298662 26.003872 ( 0.0000, 0.0000, 0.0000) 41 O 4.501973 7.796027 24.748379 ( 0.0000, 0.0000, 0.0000) 42 O 1.990853 7.784484 24.759864 ( 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 0.019886 0.009180 21.485486 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216598 1.520262 21.476916 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.243302 0.100410 24.959173 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.051979 1.639341 24.715493 ( 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 0.020752 3.117866 21.458885 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.217538 4.635230 21.374751 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.060834 4.850311 24.807292 ( 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 0.023394 6.212948 21.451754 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.217928 7.856431 21.440915 ( 0.0000, 0.0000, 0.0000) 67 O 3.232153 -0.046554 26.634039 ( 0.0000, 0.0000, 0.0000) 68 O 2.019243 1.634840 24.821542 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.247065 6.303803 24.478199 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.279416 3.271146 25.353512 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.048139 7.981810 25.072815 ( 0.0000, 0.0000, 0.0000) 72 O 3.335083 3.163619 26.983182 ( 0.0000, 0.0000, 0.0000) 73 O 2.044116 4.862962 24.918282 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:43:30 -2.71 +inf -537.767543 3 1 iter: 2 18:44:30 -2.41 -2.57 -547.082167 3 1 iter: 3 18:45:30 -2.63 -1.64 -537.702715 3 1 iter: 4 18:46:31 -3.43 -2.85 -537.672977 3 1 iter: 5 18:47:32 -3.94 -3.22 -537.666307 3 1 iter: 6 18:48:31 -4.36 -3.46 -537.664114 3 1 iter: 7 18:49:32 -4.81 -3.60 -537.663799 2 1 iter: 8 18:50:33 -4.97 -3.68 -537.662510 2 1 iter: 9 18:51:33 -5.11 -3.84 -537.662234 2 1 iter: 10 18:52:33 -5.46 -3.73 -537.664031 3 1 iter: 11 18:53:34 -5.54 -3.55 -537.662577 3 1 iter: 12 18:54:33 -5.71 -3.86 -537.662254 3 1 iter: 13 18:55:34 -5.95 -4.21 -537.662317 2 1 iter: 14 18:56:35 -6.34 -4.26 -537.662243 2 1 iter: 15 18:57:35 -6.57 -4.37 -537.662174 2 1 iter: 16 18:58:36 -6.87 -4.32 -537.662683 2 1 iter: 17 18:59:36 -6.72 -3.97 -537.662213 2 1 iter: 18 19:00:37 -7.00 -4.38 -537.662240 2 1 iter: 19 19:01:38 -7.28 -4.53 -537.662265 2 1 iter: 20 19:02:38 -7.20 -4.63 -537.662212 2 1 iter: 21 19:03:39 -7.21 -4.60 -537.662223 2 1 iter: 22 19:04:39 -7.16 -4.77 -537.662330 2 1 iter: 23 19:05:40 -7.44 -4.57 -537.662185 2 1 Converged after 23 iterations. Dipole moment: (-82.527606, -65.418464, -0.517197) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.839528 Potential: -583.262972 External: +0.000000 XC: -395.566792 Entropy (-ST): -1.592150 Local: +25.124127 -------------------------- Free energy: -538.458260 Extrapolated: -537.662185 Dipole-layer corrected work functions: 5.686434, 7.255565 eV Fermi level: -6.47100 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57535 0.49302 0 335 -6.49482 0.37285 0 336 -6.43193 0.26904 0 337 -6.40790 0.23152 1 334 -6.58133 0.50058 1 335 -6.50037 0.38194 1 336 -6.47003 0.33172 1 337 -6.44058 0.28302 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00147 0.02534 -0.37165 1 O -0.00668 -0.02400 0.53923 2 O -0.45248 -0.00677 -0.65666 3 O 0.45140 -0.00651 -0.65871 4 O 0.00785 0.00131 0.03412 5 O 0.00738 -0.00765 0.75092 6 O 0.02590 0.01700 -0.10578 7 O -0.01341 0.01642 -0.07374 8 O -0.00090 -0.03589 -0.01048 9 O 0.00835 -0.01596 -0.01475 10 O 0.00868 0.00720 0.00027 11 O -0.00345 0.01269 -0.04321 12 O -0.01769 0.03413 -0.03828 13 O -0.04274 -0.01097 0.04405 14 O 0.00112 0.00459 -0.30971 15 O -0.00597 0.01691 0.53272 16 O -0.45367 0.00706 -0.65256 17 O 0.45232 0.00676 -0.65418 18 O 0.00306 0.01583 -0.00356 19 O -0.00011 -0.06684 0.40387 20 O -0.06361 0.02031 0.00469 21 O 0.07158 0.02068 0.03072 22 O 0.02040 0.00650 -0.00435 23 O -0.00324 0.00995 0.04248 24 O -0.02446 -0.00405 0.03626 25 O -0.00781 -0.00837 0.01269 26 O 0.02275 -0.01058 -0.04571 27 O -0.09925 -0.06825 -0.03850 28 O 0.00142 -0.01112 -0.35911 29 O -0.00485 -0.03566 0.43962 30 O -0.44991 -0.00090 -0.66840 31 O 0.44902 -0.00103 -0.67061 32 O 0.00409 -0.02593 -0.02428 33 O 0.01255 0.16270 0.58514 34 O 0.03553 -0.02544 -0.11909 35 O -0.02639 -0.02505 -0.08739 36 O 0.01767 0.00278 -0.02026 37 O 0.00209 0.02431 -0.06011 38 O 0.01349 -0.01582 0.02468 39 O -0.01608 -0.00111 -0.00849 40 O 0.01079 0.00807 0.00538 41 O -0.02867 0.01776 -0.01482 42 O -0.01162 0.06158 0.01222 43 O -0.00041 -0.01137 1.45766 44 O -0.00143 -0.00648 1.40461 45 O -0.00144 0.00165 1.40916 46 Ru -0.00015 -0.00320 1.65706 47 Ru 0.00558 0.07127 -2.42946 48 Ru 0.01918 0.03609 -0.07305 49 Ru -0.01137 -0.01865 -0.17202 50 Ru -0.00465 -0.00530 -0.00418 51 Ru -0.01150 0.03280 0.01198 52 Ru -0.00054 0.00877 0.03025 53 Ru -0.00997 -0.00124 0.00064 54 Ru -0.00027 -0.00042 1.62831 55 Ru 0.00751 -0.02227 -2.35029 56 Ru 0.01709 -0.14600 0.06808 57 Ru -0.00959 -0.04027 -0.25575 58 Ru -0.01832 0.00299 0.02188 59 Ru -0.02711 -0.01485 -0.01126 60 Ru -0.05968 0.00044 -0.05731 61 Ru -0.00010 0.00502 1.64395 62 Ru 0.00506 -0.02714 -2.39890 63 Ru 0.01392 0.24358 0.28245 64 Ru -0.01282 0.02310 -0.18871 65 Ru -0.01533 0.00129 0.01100 66 Ru -0.00028 -0.01363 -0.00948 67 O 0.03428 -0.01541 0.05050 68 O -0.00009 0.00277 0.00856 69 Ti -0.08972 0.02975 -0.06260 70 Ti -0.04121 -0.01717 0.00287 71 Ti 0.01485 -0.04127 0.02010 72 O -0.03687 0.04609 -0.05761 73 O 0.04135 0.00008 -0.04104 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.215411 0.013043 20.135070 ( 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 0.044636 0.089832 23.456513 ( 0.0000, 0.0000, 0.0000) 9 O 3.214055 0.033261 22.817861 ( 0.0000, 0.0000, 0.0000) 10 O 1.246800 1.555548 21.437785 ( 0.0000, 0.0000, 0.0000) 11 O 5.184589 1.555582 21.470825 ( 0.0000, 0.0000, 0.0000) 12 O 0.045880 0.139953 26.048837 ( 0.0000, 0.0000, 0.0000) 13 O 4.476101 1.623098 24.796857 ( 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 3.213557 3.075864 20.166786 ( 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 0.048114 3.183116 23.415729 ( 0.0000, 0.0000, 0.0000) 23 O 3.211870 3.111359 22.530649 ( 0.0000, 0.0000, 0.0000) 24 O 1.267548 4.662875 21.371547 ( 0.0000, 0.0000, 0.0000) 25 O 5.166906 4.665566 21.401729 ( 0.0000, 0.0000, 0.0000) 26 O 0.044250 3.255101 25.754705 ( 0.0000, 0.0000, 0.0000) 27 O 4.469160 4.866916 24.853632 ( 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 3.212495 6.251454 20.169848 ( 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 0.056883 6.108583 23.376266 ( 0.0000, 0.0000, 0.0000) 37 O 3.213563 6.219010 22.636435 ( 0.0000, 0.0000, 0.0000) 38 O 1.263653 7.791587 21.451219 ( 0.0000, 0.0000, 0.0000) 39 O 5.175086 7.787452 21.474424 ( 0.0000, 0.0000, 0.0000) 40 O 0.041452 6.298344 26.004147 ( 0.0000, 0.0000, 0.0000) 41 O 4.499111 7.794240 24.746738 ( 0.0000, 0.0000, 0.0000) 42 O 1.989285 7.784609 24.762057 ( 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 0.020520 0.009520 21.485298 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216446 1.520932 21.477469 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.243455 0.098809 24.961841 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.051785 1.637829 24.715781 ( 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 0.020246 3.118199 21.459548 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.216850 4.635606 21.374145 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.059031 4.849155 24.804621 ( 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 0.022985 6.213696 21.452489 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.218229 7.857281 21.440746 ( 0.0000, 0.0000, 0.0000) 67 O 3.237180 -0.046601 26.637403 ( 0.0000, 0.0000, 0.0000) 68 O 2.021062 1.633886 24.823035 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.244500 6.304403 24.473892 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.277912 3.273582 25.348992 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.047106 7.979738 25.073996 ( 0.0000, 0.0000, 0.0000) 72 O 3.332048 3.167641 26.978969 ( 0.0000, 0.0000, 0.0000) 73 O 2.041004 4.858551 24.908129 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:08:05 -2.91 +inf -538.130747 3 1 iter: 2 19:09:06 -1.87 -2.27 -574.995399 36 1 iter: 3 19:10:06 -2.16 -1.41 -537.979441 4 1 iter: 4 19:11:07 -2.71 -2.36 -537.699577 3 1 iter: 5 19:12:08 -3.28 -2.83 -537.676492 3 1 iter: 6 19:13:07 -3.68 -3.16 -537.669765 3 1 iter: 7 19:14:07 -4.11 -3.47 -537.666919 3 1 iter: 8 19:15:08 -4.58 -3.69 -537.666198 2 1 iter: 9 19:16:08 -4.84 -3.56 -537.665563 2 1 iter: 10 19:17:07 -5.17 -3.89 -537.665656 2 1 iter: 11 19:18:08 -5.42 -4.01 -537.665594 2 1 iter: 12 19:19:08 -5.54 -4.08 -537.665757 2 1 iter: 13 19:20:07 -5.90 -4.02 -537.665469 2 1 iter: 14 19:21:07 -6.20 -4.40 -537.665458 2 1 iter: 15 19:22:03 -6.45 -4.45 -537.665565 2 1 iter: 16 19:22:58 -6.70 -4.30 -537.665390 2 1 iter: 17 19:23:54 -6.95 -4.41 -537.665469 2 1 iter: 18 19:24:49 -7.19 -4.66 -537.665445 2 1 iter: 19 19:25:44 -7.46 -4.77 -537.665440 2 1 Converged after 19 iterations. Dipole moment: (-82.395328, -65.282410, -0.519041) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.857656 Potential: -583.280448 External: +0.000000 XC: -395.576090 Entropy (-ST): -1.591325 Local: +25.129104 -------------------------- Free energy: -538.461103 Extrapolated: -537.665440 Dipole-layer corrected work functions: 5.685717, 7.260441 eV Fermi level: -6.47308 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57793 0.49365 0 335 -6.49717 0.37330 0 336 -6.43402 0.26905 0 337 -6.41010 0.23171 1 334 -6.58383 0.50111 1 335 -6.50284 0.38257 1 336 -6.47232 0.33206 1 337 -6.44250 0.28276 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00165 0.02585 -0.37172 1 O -0.00765 -0.02428 0.53931 2 O -0.45270 -0.00683 -0.65592 3 O 0.45167 -0.00652 -0.65801 4 O -0.00146 0.00707 0.01625 5 O 0.01202 -0.00492 0.75238 6 O 0.02526 0.01798 -0.10611 7 O -0.01278 0.01599 -0.07131 8 O -0.00563 -0.01332 -0.00679 9 O 0.02038 -0.00171 -0.02606 10 O 0.00321 0.01349 0.00095 11 O -0.00313 -0.00232 -0.03394 12 O -0.01260 0.02751 -0.04866 13 O 0.00049 -0.01657 0.03815 14 O 0.00133 0.00510 -0.30972 15 O -0.00628 0.01660 0.53246 16 O -0.45395 0.00702 -0.65183 17 O 0.45259 0.00675 -0.65353 18 O -0.00453 0.00699 -0.00333 19 O 0.00229 -0.06402 0.40789 20 O -0.06297 0.01997 0.00293 21 O 0.07110 0.02013 0.03039 22 O 0.01930 0.00128 -0.01266 23 O -0.00027 0.01233 0.02540 24 O -0.02493 -0.00438 0.02902 25 O -0.00511 -0.00195 0.00624 26 O -0.00384 0.00122 -0.02753 27 O -0.05303 -0.07204 -0.03723 28 O 0.00156 -0.01115 -0.35894 29 O -0.00511 -0.03574 0.43785 30 O -0.45018 -0.00076 -0.66770 31 O 0.44923 -0.00098 -0.66994 32 O 0.00123 -0.01574 -0.01952 33 O 0.01353 0.16277 0.58844 34 O 0.03457 -0.02531 -0.11872 35 O -0.02541 -0.02333 -0.08467 36 O 0.01247 0.01831 -0.00970 37 O -0.00548 0.01854 -0.08234 38 O -0.00347 -0.01508 0.01308 39 O -0.01563 0.00195 -0.00916 40 O -0.01805 -0.01679 -0.00384 41 O 0.00631 0.02079 -0.00020 42 O -0.00713 0.06876 0.00637 43 O -0.00048 -0.01119 1.46191 44 O -0.00138 -0.00689 1.40902 45 O -0.00152 0.00170 1.41372 46 Ru -0.00017 -0.00321 1.65826 47 Ru 0.00563 0.07048 -2.42595 48 Ru 0.02222 0.03819 -0.06536 49 Ru -0.01191 -0.01874 -0.17004 50 Ru -0.00963 -0.00781 -0.00165 51 Ru -0.00229 0.02392 0.02153 52 Ru -0.01960 0.03426 0.06198 53 Ru -0.01586 -0.01064 -0.00720 54 Ru -0.00025 -0.00047 1.62952 55 Ru 0.00768 -0.02172 -2.34632 56 Ru 0.01803 -0.14560 0.07173 57 Ru -0.00933 -0.04002 -0.25255 58 Ru -0.01235 -0.00192 0.00951 59 Ru -0.01913 -0.02034 0.00064 60 Ru -0.06712 0.00315 -0.03089 61 Ru -0.00011 0.00514 1.64534 62 Ru 0.00546 -0.02672 -2.39547 63 Ru 0.01441 0.24321 0.27988 64 Ru -0.01319 0.02159 -0.18746 65 Ru -0.01018 -0.00384 -0.01425 66 Ru 0.00238 -0.00936 -0.02178 67 O 0.02384 -0.00972 0.00286 68 O -0.04348 -0.01301 0.00281 69 Ti -0.10544 0.02491 0.00926 70 Ti -0.02623 -0.04569 0.02346 71 Ti -0.00920 -0.03319 0.02012 72 O -0.03663 0.05878 -0.05591 73 O 0.01760 0.00934 -0.02657 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.217000 0.014435 20.135646 ( 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 0.045552 0.086864 23.456321 ( 0.0000, 0.0000, 0.0000) 9 O 3.212728 0.032402 22.818185 ( 0.0000, 0.0000, 0.0000) 10 O 1.247571 1.556833 21.438791 ( 0.0000, 0.0000, 0.0000) 11 O 5.184739 1.556326 21.470071 ( 0.0000, 0.0000, 0.0000) 12 O 0.040952 0.139717 26.048266 ( 0.0000, 0.0000, 0.0000) 13 O 4.472844 1.621405 24.795489 ( 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 3.214088 3.076734 20.167095 ( 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 0.045857 3.182248 23.415936 ( 0.0000, 0.0000, 0.0000) 23 O 3.212277 3.112310 22.532062 ( 0.0000, 0.0000, 0.0000) 24 O 1.266073 4.663482 21.373596 ( 0.0000, 0.0000, 0.0000) 25 O 5.166696 4.665777 21.402420 ( 0.0000, 0.0000, 0.0000) 26 O 0.042978 3.252409 25.751557 ( 0.0000, 0.0000, 0.0000) 27 O 4.463373 4.870101 24.852323 ( 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 3.212887 6.251010 20.168809 ( 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 0.055138 6.110141 23.374850 ( 0.0000, 0.0000, 0.0000) 37 O 3.214875 6.222183 22.631696 ( 0.0000, 0.0000, 0.0000) 38 O 1.264830 7.791733 21.451623 ( 0.0000, 0.0000, 0.0000) 39 O 5.175048 7.788655 21.473556 ( 0.0000, 0.0000, 0.0000) 40 O 0.046936 6.296211 26.004225 ( 0.0000, 0.0000, 0.0000) 41 O 4.496220 7.792283 24.745225 ( 0.0000, 0.0000, 0.0000) 42 O 1.987693 7.785603 24.766804 ( 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 0.021215 0.009982 21.485395 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216392 1.521956 21.478575 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242971 0.097290 24.966502 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.050661 1.635372 24.716633 ( 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 0.019468 3.118543 21.460682 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215712 4.636002 21.372964 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.055287 4.847292 24.800397 ( 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 0.022346 6.214936 21.452804 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.218739 7.858902 21.439887 ( 0.0000, 0.0000, 0.0000) 67 O 3.245694 -0.046983 26.641296 ( 0.0000, 0.0000, 0.0000) 68 O 2.021189 1.631687 24.826006 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.238306 6.305618 24.468540 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.277192 3.274595 25.341221 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.044952 7.975893 25.075977 ( 0.0000, 0.0000, 0.0000) 72 O 3.326939 3.175943 26.971528 ( 0.0000, 0.0000, 0.0000) 73 O 2.037247 4.851494 24.890357 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:27:59 -2.56 +inf -537.721021 3 1 iter: 2 19:28:54 -2.71 -2.75 -541.886325 3 1 iter: 3 19:29:50 -3.01 -1.77 -537.694153 3 1 iter: 4 19:30:45 -3.63 -2.89 -537.672384 3 1 iter: 5 19:31:40 -4.06 -3.46 -537.671062 3 1 iter: 6 19:32:36 -4.56 -3.56 -537.669926 3 1 iter: 7 19:33:31 -4.91 -3.64 -537.669383 2 1 iter: 8 19:34:27 -5.04 -3.56 -537.669979 2 1 iter: 9 19:35:22 -5.41 -3.66 -537.669288 2 1 iter: 10 19:36:18 -5.33 -3.91 -537.669726 2 1 iter: 11 19:37:13 -5.41 -3.88 -537.669511 2 1 iter: 12 19:38:09 -5.96 -4.25 -537.669469 2 1 iter: 13 19:39:05 -6.30 -4.29 -537.669604 2 1 iter: 14 19:40:00 -6.48 -4.11 -537.669298 2 1 iter: 15 19:40:56 -6.79 -4.17 -537.669463 2 1 iter: 16 19:41:52 -6.93 -4.41 -537.669400 2 1 iter: 17 19:42:47 -7.03 -4.56 -537.669318 2 1 iter: 18 19:43:43 -7.03 -4.43 -537.669336 2 1 iter: 19 19:44:39 -7.27 -4.56 -537.669365 2 1 iter: 20 19:45:34 -7.47 -4.83 -537.669320 2 1 Converged after 20 iterations. Dipole moment: (-81.957175, -65.138191, -0.518411) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +417.252464 Potential: -583.623540 External: +0.000000 XC: -395.640749 Entropy (-ST): -1.590176 Local: +25.137592 -------------------------- Free energy: -538.464408 Extrapolated: -537.669320 Dipole-layer corrected work functions: 5.686201, 7.259016 eV Fermi level: -6.47261 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57737 0.49354 0 335 -6.49656 0.37306 0 336 -6.43398 0.26974 0 337 -6.40956 0.23159 1 334 -6.58328 0.50101 1 335 -6.50233 0.38250 1 336 -6.47153 0.33153 1 337 -6.44178 0.28236 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00160 0.02618 -0.37190 1 O -0.00889 -0.02537 0.54025 2 O -0.45246 -0.00671 -0.65647 3 O 0.45151 -0.00628 -0.65863 4 O -0.01342 0.00970 -0.00507 5 O 0.01498 -0.00118 0.75445 6 O 0.02597 0.01933 -0.10750 7 O -0.01299 0.01631 -0.07145 8 O -0.00939 0.00843 -0.01390 9 O 0.02716 0.01285 -0.03563 10 O -0.00055 0.01674 0.00518 11 O -0.00590 -0.01606 -0.02328 12 O -0.00716 0.00940 -0.03881 13 O 0.03707 -0.01899 0.02954 14 O 0.00159 0.00561 -0.30972 15 O -0.00663 0.01660 0.53255 16 O -0.45375 0.00690 -0.65223 17 O 0.45242 0.00667 -0.65413 18 O -0.01189 -0.00469 -0.00555 19 O 0.00247 -0.06057 0.41306 20 O -0.06242 0.01957 0.00097 21 O 0.07094 0.01989 0.02962 22 O 0.01874 -0.00075 -0.02091 23 O 0.00048 0.01867 0.01309 24 O -0.01978 -0.00436 0.02009 25 O -0.00540 0.00455 -0.00114 26 O -0.01810 0.01163 -0.00314 27 O 0.01714 -0.05769 -0.04384 28 O 0.00159 -0.01098 -0.35878 29 O -0.00567 -0.03618 0.43562 30 O -0.45006 -0.00072 -0.66817 31 O 0.44903 -0.00105 -0.67042 32 O -0.00289 -0.00590 -0.01527 33 O 0.01314 0.16254 0.58770 34 O 0.03423 -0.02448 -0.11866 35 O -0.02459 -0.02161 -0.08327 36 O -0.00007 0.03649 0.00302 37 O -0.02079 0.01489 -0.04541 38 O -0.02001 -0.01303 0.00307 39 O -0.01505 0.00517 -0.00903 40 O -0.03999 -0.01134 -0.00963 41 O 0.02632 0.01364 0.01208 42 O -0.00320 0.07108 -0.01744 43 O -0.00067 -0.01093 1.45896 44 O -0.00136 -0.00716 1.40633 45 O -0.00167 0.00126 1.41071 46 Ru -0.00017 -0.00323 1.65694 47 Ru 0.00558 0.07061 -2.42818 48 Ru 0.02776 0.04415 -0.06184 49 Ru -0.01377 -0.01821 -0.16922 50 Ru -0.00953 -0.00962 -0.00152 51 Ru 0.00685 0.00571 0.01748 52 Ru -0.01964 0.05531 0.01933 53 Ru -0.01389 -0.00795 -0.01849 54 Ru -0.00022 -0.00015 1.62808 55 Ru 0.00786 -0.02072 -2.34823 56 Ru 0.02024 -0.14463 0.07179 57 Ru -0.00974 -0.04056 -0.25145 58 Ru -0.00685 -0.00130 -0.00917 59 Ru -0.00463 -0.01076 0.01382 60 Ru -0.04804 -0.01929 -0.02937 61 Ru -0.00009 0.00492 1.64412 62 Ru 0.00607 -0.02736 -2.39727 63 Ru 0.01625 0.24146 0.27280 64 Ru -0.01450 0.01977 -0.18918 65 Ru -0.00633 -0.01044 -0.02956 66 Ru 0.00348 -0.00539 -0.02194 67 O 0.00441 -0.00987 0.01950 68 O -0.07046 -0.01066 -0.00754 69 Ti -0.08125 0.00182 0.06285 70 Ti -0.03119 -0.06131 0.02258 71 Ti -0.04744 -0.03557 0.01443 72 O -0.03049 0.01683 -0.04566 73 O 0.00098 0.00495 -0.02951 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.217915 0.015624 20.135579 ( 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 0.046112 0.084901 23.456071 ( 0.0000, 0.0000, 0.0000) 9 O 3.212447 0.032112 22.818442 ( 0.0000, 0.0000, 0.0000) 10 O 1.248185 1.558045 21.439479 ( 0.0000, 0.0000, 0.0000) 11 O 5.184750 1.556356 21.469344 ( 0.0000, 0.0000, 0.0000) 12 O 0.037549 0.139151 26.047153 ( 0.0000, 0.0000, 0.0000) 13 O 4.471071 1.619993 24.794981 ( 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 3.214276 3.077054 20.167035 ( 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 0.044277 3.181466 23.415841 ( 0.0000, 0.0000, 0.0000) 23 O 3.212834 3.113183 22.532750 ( 0.0000, 0.0000, 0.0000) 24 O 1.264556 4.663764 21.375178 ( 0.0000, 0.0000, 0.0000) 25 O 5.166486 4.666036 21.402677 ( 0.0000, 0.0000, 0.0000) 26 O 0.041357 3.250870 25.749566 ( 0.0000, 0.0000, 0.0000) 27 O 4.459941 4.871481 24.851628 ( 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 3.213106 6.250847 20.167837 ( 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 0.053541 6.112150 23.373620 ( 0.0000, 0.0000, 0.0000) 37 O 3.215490 6.224919 22.627726 ( 0.0000, 0.0000, 0.0000) 38 O 1.265290 7.791727 21.451529 ( 0.0000, 0.0000, 0.0000) 39 O 5.174741 7.789746 21.472743 ( 0.0000, 0.0000, 0.0000) 40 O 0.049658 6.294070 26.003709 ( 0.0000, 0.0000, 0.0000) 41 O 4.494883 7.791396 24.744755 ( 0.0000, 0.0000, 0.0000) 42 O 1.986869 7.787443 24.770110 ( 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 0.021600 0.010174 21.485517 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216577 1.522425 21.479480 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242332 0.097243 24.969728 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.049448 1.633446 24.717221 ( 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 0.018762 3.118667 21.461324 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214812 4.636243 21.372060 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.051906 4.845356 24.796535 ( 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 0.021708 6.215738 21.452288 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.219166 7.860247 21.438923 ( 0.0000, 0.0000, 0.0000) 67 O 3.252232 -0.047759 26.644645 ( 0.0000, 0.0000, 0.0000) 68 O 2.019575 1.629812 24.828409 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.232256 6.306706 24.465700 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.276697 3.274061 25.334931 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.042257 7.972231 25.077254 ( 0.0000, 0.0000, 0.0000) 72 O 3.322693 3.182068 26.965066 ( 0.0000, 0.0000, 0.0000) 73 O 2.035108 4.846818 24.876632 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:47:48 -2.74 +inf -537.963686 3 1 iter: 2 19:48:43 -2.05 -2.37 -562.928163 4 1 iter: 3 19:49:39 -2.34 -1.47 -537.864057 4 1 iter: 4 19:50:34 -2.90 -2.47 -537.688519 3 1 iter: 5 19:51:29 -3.47 -2.98 -537.676422 3 1 iter: 6 19:52:23 -3.89 -3.37 -537.674021 3 1 iter: 7 19:53:16 -4.40 -3.63 -537.672728 2 1 iter: 8 19:54:09 -4.78 -3.73 -537.671881 2 1 iter: 9 19:55:04 -5.02 -3.71 -537.671678 2 1 iter: 10 19:56:05 -5.39 -3.95 -537.671584 2 1 iter: 11 19:57:05 -5.57 -4.03 -537.671561 2 1 iter: 12 19:58:07 -5.63 -4.15 -537.671970 3 1 iter: 13 19:59:07 -6.10 -3.91 -537.671624 2 1 iter: 14 20:00:08 -6.36 -4.29 -537.671580 2 1 iter: 15 20:01:09 -6.64 -4.49 -537.671679 2 1 iter: 16 20:02:09 -6.84 -4.37 -537.671526 2 1 iter: 17 20:03:10 -7.15 -4.44 -537.671581 2 1 iter: 18 20:04:11 -7.21 -4.69 -537.671649 2 1 iter: 19 20:05:11 -7.43 -4.57 -537.671549 2 1 Converged after 19 iterations. Dipole moment: (-81.440202, -65.074837, -0.517869) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +417.428281 Potential: -583.761401 External: +0.000000 XC: -395.683559 Entropy (-ST): -1.589467 Local: +25.139864 -------------------------- Free energy: -538.466282 Extrapolated: -537.671549 Dipole-layer corrected work functions: 5.686106, 7.257277 eV Fermi level: -6.47169 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57652 0.49363 0 335 -6.49545 0.37275 0 336 -6.43332 0.27016 0 337 -6.40866 0.23162 1 334 -6.58241 0.50107 1 335 -6.50138 0.38245 1 336 -6.47039 0.33116 1 337 -6.44060 0.28192 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00162 0.02645 -0.37169 1 O -0.00961 -0.02653 0.54015 2 O -0.45278 -0.00658 -0.65640 3 O 0.45189 -0.00610 -0.65858 4 O -0.02418 0.00660 -0.01326 5 O 0.01859 0.00115 0.75562 6 O 0.02654 0.02064 -0.10939 7 O -0.01370 0.01662 -0.07174 8 O -0.01270 0.02321 -0.02136 9 O 0.02489 0.02164 -0.04020 10 O -0.00377 0.01495 0.00955 11 O -0.00365 -0.01626 -0.01256 12 O -0.00543 0.00169 -0.02893 13 O 0.04560 -0.01200 0.01744 14 O 0.00182 0.00571 -0.30989 15 O -0.00671 0.01683 0.53244 16 O -0.45408 0.00686 -0.65194 17 O 0.45278 0.00666 -0.65396 18 O -0.01691 -0.00805 0.00130 19 O 0.00268 -0.05829 0.41553 20 O -0.06206 0.01920 -0.00058 21 O 0.07074 0.01962 0.02945 22 O 0.00941 -0.00408 -0.02435 23 O 0.00266 0.01377 0.00764 24 O -0.01059 -0.00268 0.00997 25 O -0.00659 0.00606 -0.00647 26 O -0.02761 0.01485 0.00838 27 O 0.05023 -0.03328 -0.05095 28 O 0.00161 -0.01109 -0.35888 29 O -0.00604 -0.03665 0.43362 30 O -0.45045 -0.00078 -0.66807 31 O 0.44935 -0.00120 -0.67030 32 O -0.00791 -0.00161 -0.00846 33 O 0.01301 0.16101 0.58250 34 O 0.03384 -0.02411 -0.11872 35 O -0.02424 -0.02024 -0.08164 36 O -0.01741 0.04299 0.00882 37 O -0.02914 0.00458 0.00365 38 O -0.02402 -0.00950 -0.00686 39 O -0.00983 0.00866 -0.01370 40 O -0.05372 -0.00765 -0.01954 41 O 0.01558 0.00077 0.01256 42 O 0.00158 0.06327 -0.03265 43 O -0.00082 -0.01088 1.46046 44 O -0.00130 -0.00731 1.40740 45 O -0.00177 0.00088 1.41146 46 Ru -0.00017 -0.00336 1.65799 47 Ru 0.00553 0.07091 -2.42786 48 Ru 0.02999 0.04987 -0.06284 49 Ru -0.01406 -0.01800 -0.16836 50 Ru -0.00626 -0.00477 -0.00179 51 Ru 0.00922 -0.00147 0.00983 52 Ru -0.01635 0.03767 0.02359 53 Ru -0.01079 -0.01460 -0.02866 54 Ru -0.00022 0.00026 1.62917 55 Ru 0.00798 -0.01970 -2.34791 56 Ru 0.02069 -0.14523 0.07127 57 Ru -0.00953 -0.04131 -0.25142 58 Ru -0.00157 -0.00527 -0.02598 59 Ru 0.00311 0.00111 0.01853 60 Ru -0.03743 -0.01483 -0.01441 61 Ru -0.00009 0.00467 1.64531 62 Ru 0.00654 -0.02825 -2.39664 63 Ru 0.01719 0.24158 0.26543 64 Ru -0.01449 0.01998 -0.19092 65 Ru -0.00399 -0.00630 -0.03060 66 Ru -0.00189 -0.00325 -0.02080 67 O -0.00538 -0.00889 0.00095 68 O -0.05994 -0.01076 -0.01924 69 Ti -0.05014 -0.01530 0.08072 70 Ti -0.02580 -0.06457 -0.01006 71 Ti -0.07290 -0.03605 0.01123 72 O -0.02292 -0.01510 -0.01106 73 O -0.00011 0.05484 -0.02058 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.218242 0.016365 20.134846 ( 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 0.046076 0.084014 23.455249 ( 0.0000, 0.0000, 0.0000) 9 O 3.213452 0.032543 22.818401 ( 0.0000, 0.0000, 0.0000) 10 O 1.248686 1.559076 21.440041 ( 0.0000, 0.0000, 0.0000) 11 O 5.184689 1.555590 21.468226 ( 0.0000, 0.0000, 0.0000) 12 O 0.036269 0.137988 26.045349 ( 0.0000, 0.0000, 0.0000) 13 O 4.470894 1.618883 24.795889 ( 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 3.213920 3.076773 20.166677 ( 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 0.042734 3.180424 23.415185 ( 0.0000, 0.0000, 0.0000) 23 O 3.213650 3.113573 22.532591 ( 0.0000, 0.0000, 0.0000) 24 O 1.262829 4.663594 21.376289 ( 0.0000, 0.0000, 0.0000) 25 O 5.166041 4.666084 21.402020 ( 0.0000, 0.0000, 0.0000) 26 O 0.040812 3.250312 25.748284 ( 0.0000, 0.0000, 0.0000) 27 O 4.458583 4.871088 24.849884 ( 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 3.212889 6.250791 20.167056 ( 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 0.050964 6.114482 23.372207 ( 0.0000, 0.0000, 0.0000) 37 O 3.215231 6.226947 22.624965 ( 0.0000, 0.0000, 0.0000) 38 O 1.265066 7.791418 21.450851 ( 0.0000, 0.0000, 0.0000) 39 O 5.174221 7.790720 21.471586 ( 0.0000, 0.0000, 0.0000) 40 O 0.048739 6.292245 26.001818 ( 0.0000, 0.0000, 0.0000) 41 O 4.494364 7.791704 24.745084 ( 0.0000, 0.0000, 0.0000) 42 O 1.986533 7.790554 24.770500 ( 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 0.021780 0.010075 21.485333 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217037 1.522132 21.480135 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.241677 0.098480 24.972929 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.048444 1.631612 24.717182 ( 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 0.017966 3.118299 21.461151 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213929 4.636214 21.371406 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.048538 4.843725 24.793003 ( 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 0.020836 6.216085 21.450759 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.219424 7.861202 21.437891 ( 0.0000, 0.0000, 0.0000) 67 O 3.256433 -0.049244 26.647386 ( 0.0000, 0.0000, 0.0000) 68 O 2.017186 1.628329 24.829868 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.226353 6.308209 24.465358 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.275444 3.273303 25.329955 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.038596 7.968680 25.077289 ( 0.0000, 0.0000, 0.0000) 72 O 3.319236 3.184548 26.959847 ( 0.0000, 0.0000, 0.0000) 73 O 2.034715 4.847487 24.869872 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:07:37 -2.90 +inf -538.012255 3 1 iter: 2 20:08:38 -1.99 -2.34 -566.455227 32 1 iter: 3 20:09:38 -2.29 -1.45 -537.920130 4 1 iter: 4 20:10:39 -2.80 -2.42 -537.697785 3 1 iter: 5 20:11:39 -3.41 -2.90 -537.681207 3 1 iter: 6 20:12:39 -3.79 -3.26 -537.676588 3 1 iter: 7 20:13:40 -4.26 -3.66 -537.675235 2 1 iter: 8 20:14:40 -4.77 -3.81 -537.674520 3 1 iter: 9 20:15:41 -5.03 -3.67 -537.674137 2 1 iter: 10 20:16:42 -5.33 -3.95 -537.674142 2 1 iter: 11 20:17:42 -5.62 -4.07 -537.674078 2 1 iter: 12 20:18:42 -5.84 -4.12 -537.674082 3 1 iter: 13 20:19:43 -5.93 -4.11 -537.674215 3 1 iter: 14 20:20:43 -6.19 -4.07 -537.673990 2 1 iter: 15 20:21:43 -6.09 -3.69 -537.674078 2 1 iter: 16 20:22:44 -6.65 -4.27 -537.673965 2 1 iter: 17 20:23:45 -6.86 -4.57 -537.673989 2 1 iter: 18 20:24:45 -7.25 -4.57 -537.673939 2 1 iter: 19 20:25:46 -7.52 -4.71 -537.673966 2 1 Converged after 19 iterations. Dipole moment: (-80.799256, -65.050057, -0.517066) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +417.694079 Potential: -583.972616 External: +0.000000 XC: -395.738891 Entropy (-ST): -1.588622 Local: +25.137773 -------------------------- Free energy: -538.468277 Extrapolated: -537.673966 Dipole-layer corrected work functions: 5.685355, 7.254088 eV Fermi level: -6.46972 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57488 0.49405 0 335 -6.49320 0.37229 0 336 -6.43146 0.27033 0 337 -6.40701 0.23211 1 334 -6.58071 0.50141 1 335 -6.49943 0.38249 1 336 -6.46837 0.33109 1 337 -6.43820 0.28123 Gap: 0.024 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00142 0.02668 -0.37078 1 O -0.00989 -0.02752 0.53940 2 O -0.45293 -0.00664 -0.65574 3 O 0.45212 -0.00609 -0.65789 4 O -0.03184 0.00387 -0.00702 5 O 0.02166 0.00245 0.75383 6 O 0.02777 0.02188 -0.11100 7 O -0.01531 0.01690 -0.07329 8 O -0.01758 0.02665 -0.02500 9 O 0.00950 0.01928 -0.03729 10 O -0.00508 0.00535 0.01178 11 O -0.00000 -0.00370 -0.00266 12 O -0.00556 0.00253 -0.01101 13 O 0.02924 0.00186 0.00854 14 O 0.00186 0.00514 -0.30914 15 O -0.00637 0.01674 0.53194 16 O -0.45427 0.00683 -0.65111 17 O 0.45299 0.00662 -0.65317 18 O -0.01700 -0.00525 0.01149 19 O 0.00194 -0.05864 0.41229 20 O -0.06199 0.01881 -0.00034 21 O 0.07057 0.01950 0.02976 22 O 0.00888 -0.00234 -0.01679 23 O -0.00024 0.00821 0.01664 24 O 0.00252 0.00242 0.00386 25 O -0.00826 0.00375 -0.00398 26 O -0.02990 0.00983 0.00398 27 O 0.04356 -0.00576 -0.05255 28 O 0.00153 -0.01138 -0.35789 29 O -0.00611 -0.03689 0.43212 30 O -0.45062 -0.00067 -0.66744 31 O 0.44950 -0.00114 -0.66959 32 O -0.01112 -0.00230 0.00155 33 O 0.01233 0.15825 0.56961 34 O 0.03428 -0.02447 -0.11836 35 O -0.02482 -0.01971 -0.08101 36 O -0.01702 0.02687 0.01156 37 O -0.02893 -0.01024 0.05219 38 O -0.01473 -0.00500 -0.00973 39 O -0.00479 0.00777 -0.01754 40 O -0.04570 0.00103 -0.01307 41 O -0.01569 -0.00377 0.00782 42 O -0.00606 0.05658 -0.03186 43 O -0.00092 -0.01079 1.46462 44 O -0.00121 -0.00774 1.41086 45 O -0.00185 0.00082 1.41463 46 Ru -0.00015 -0.00328 1.65887 47 Ru 0.00541 0.07117 -2.42531 48 Ru 0.03054 0.05501 -0.06976 49 Ru -0.01400 -0.01802 -0.16914 50 Ru 0.00059 0.00254 -0.00000 51 Ru 0.00369 -0.00269 0.00352 52 Ru -0.00450 0.00093 0.01307 53 Ru -0.00665 -0.00712 -0.02669 54 Ru -0.00019 0.00010 1.62986 55 Ru 0.00789 -0.01915 -2.34477 56 Ru 0.02012 -0.14660 0.07035 57 Ru -0.00937 -0.04193 -0.25353 58 Ru 0.00158 -0.00403 -0.02989 59 Ru 0.00343 0.01609 0.02539 60 Ru -0.01727 -0.01769 -0.01145 61 Ru -0.00009 0.00472 1.64610 62 Ru 0.00678 -0.02859 -2.39358 63 Ru 0.01777 0.24235 0.26010 64 Ru -0.01420 0.02161 -0.19439 65 Ru -0.00328 0.00209 -0.01097 66 Ru -0.01161 -0.00016 -0.00720 67 O -0.01863 -0.00494 -0.01042 68 O -0.01873 -0.00754 -0.02748 69 Ti -0.00668 -0.02332 0.04188 70 Ti -0.01972 -0.05517 -0.04211 71 Ti -0.07401 -0.02957 0.00920 72 O -0.01571 -0.01602 0.01363 73 O -0.04418 0.04796 -0.01002 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.217908 0.016939 20.134263 ( 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 0.045336 0.083673 23.453322 ( 0.0000, 0.0000, 0.0000) 9 O 3.214973 0.033359 22.816967 ( 0.0000, 0.0000, 0.0000) 10 O 1.249112 1.560127 21.440983 ( 0.0000, 0.0000, 0.0000) 11 O 5.184569 1.554756 21.466291 ( 0.0000, 0.0000, 0.0000) 12 O 0.035480 0.137183 26.042947 ( 0.0000, 0.0000, 0.0000) 13 O 4.471498 1.617729 24.798028 ( 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 3.213015 3.076429 20.166605 ( 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 0.041511 3.179273 23.413822 ( 0.0000, 0.0000, 0.0000) 23 O 3.214343 3.114005 22.533243 ( 0.0000, 0.0000, 0.0000) 24 O 1.260943 4.663303 21.377778 ( 0.0000, 0.0000, 0.0000) 25 O 5.165177 4.665915 21.401058 ( 0.0000, 0.0000, 0.0000) 26 O 0.041254 3.249910 25.746496 ( 0.0000, 0.0000, 0.0000) 27 O 4.457380 4.869715 24.844954 ( 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 3.212258 6.250248 20.166245 ( 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 0.047707 6.117083 23.370796 ( 0.0000, 0.0000, 0.0000) 37 O 3.214071 6.228521 22.623507 ( 0.0000, 0.0000, 0.0000) 38 O 1.264559 7.790670 21.450314 ( 0.0000, 0.0000, 0.0000) 39 O 5.173450 7.791646 21.469781 ( 0.0000, 0.0000, 0.0000) 40 O 0.046081 6.291152 25.999458 ( 0.0000, 0.0000, 0.0000) 41 O 4.492914 7.792396 24.745310 ( 0.0000, 0.0000, 0.0000) 42 O 1.985665 7.795865 24.768641 ( 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 0.021945 0.009863 21.484832 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217484 1.521857 21.480942 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.241131 0.100033 24.976992 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.047548 1.629693 24.716109 ( 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 0.016994 3.117722 21.460260 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.212798 4.636318 21.371488 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.044611 4.841885 24.788984 ( 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 0.019655 6.216271 21.449030 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.219336 7.861723 21.436753 ( 0.0000, 0.0000, 0.0000) 67 O 3.259270 -0.051025 26.650363 ( 0.0000, 0.0000, 0.0000) 68 O 2.015180 1.627146 24.830142 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.220098 6.309609 24.465744 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.272214 3.272373 25.325033 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.033434 7.964576 25.077235 ( 0.0000, 0.0000, 0.0000) 72 O 3.315467 3.185337 26.955337 ( 0.0000, 0.0000, 0.0000) 73 O 2.033115 4.850763 24.866290 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:28:10 -2.83 +inf -537.675812 3 1 iter: 2 20:29:10 -3.65 -3.44 -537.741921 3 1 iter: 3 20:30:10 -4.14 -2.71 -537.678352 3 1 iter: 4 20:31:10 -4.77 -3.31 -537.676970 2 1 iter: 5 20:32:06 -5.10 -3.79 -537.677057 3 1 iter: 6 20:33:01 -5.34 -3.75 -537.676767 3 1 iter: 7 20:33:57 -5.54 -3.86 -537.676765 2 1 iter: 8 20:34:52 -5.71 -3.99 -537.676961 2 1 iter: 9 20:35:48 -5.80 -3.97 -537.676554 2 1 iter: 10 20:36:43 -5.91 -3.72 -537.677040 2 1 iter: 11 20:37:38 -6.16 -4.02 -537.676856 2 1 iter: 12 20:38:34 -6.56 -4.21 -537.676679 2 1 iter: 13 20:39:30 -6.90 -4.45 -537.676732 2 1 iter: 14 20:40:25 -7.14 -4.44 -537.676720 2 1 iter: 15 20:41:20 -7.11 -4.51 -537.676590 2 1 iter: 16 20:42:16 -7.39 -4.45 -537.676712 2 1 iter: 17 20:43:18 -7.63 -4.58 -537.676668 2 1 Converged after 17 iterations. Dipole moment: (-80.014295, -65.054119, -0.515086) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +418.077959 Potential: -584.290309 External: +0.000000 XC: -395.803421 Entropy (-ST): -1.587648 Local: +25.132927 -------------------------- Free energy: -538.470491 Extrapolated: -537.676668 Dipole-layer corrected work functions: 5.685548, 7.248273 eV Fermi level: -6.46691 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57208 0.49407 0 335 -6.49020 0.37197 0 336 -6.42891 0.27075 0 337 -6.40426 0.23221 1 334 -6.57779 0.50128 1 335 -6.49655 0.38238 1 336 -6.46533 0.33071 1 337 -6.43466 0.28004 Gap: 0.024 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00110 0.02649 -0.37010 1 O -0.00973 -0.02861 0.53950 2 O -0.45238 -0.00658 -0.65593 3 O 0.45165 -0.00591 -0.65796 4 O -0.03302 0.00085 -0.00387 5 O 0.02543 0.00315 0.74981 6 O 0.02853 0.02298 -0.11141 7 O -0.01681 0.01734 -0.07517 8 O -0.02745 0.02078 -0.01784 9 O -0.00984 0.01420 -0.02025 10 O -0.00375 -0.00466 0.00921 11 O 0.00327 0.00842 0.01067 12 O -0.01109 -0.00495 -0.00076 13 O 0.00171 0.01933 -0.00110 14 O 0.00183 0.00460 -0.30861 15 O -0.00570 0.01659 0.53167 16 O -0.45362 0.00682 -0.65123 17 O 0.45238 0.00659 -0.65321 18 O -0.01410 0.00216 0.01708 19 O 0.00138 -0.05918 0.40465 20 O -0.06176 0.01781 -0.00034 21 O 0.06991 0.01892 0.02874 22 O 0.00453 0.00308 -0.00840 23 O -0.00072 0.00145 0.01550 24 O 0.01518 0.00883 -0.00695 25 O -0.00589 0.00357 -0.00172 26 O -0.03993 0.00059 0.00318 27 O 0.02691 0.01577 -0.03067 28 O 0.00149 -0.01181 -0.35762 29 O -0.00596 -0.03709 0.43118 30 O -0.45005 -0.00071 -0.66756 31 O 0.44897 -0.00123 -0.66959 32 O -0.01252 0.00374 0.01427 33 O 0.01146 0.15359 0.55698 34 O 0.03443 -0.02476 -0.11713 35 O -0.02537 -0.01945 -0.08085 36 O -0.00994 0.00323 0.01601 37 O -0.02186 -0.02111 0.07839 38 O -0.00294 0.00286 -0.01495 39 O -0.00457 0.00510 -0.01783 40 O -0.03958 0.00028 -0.00643 41 O -0.03910 -0.00133 0.00343 42 O -0.01815 0.03559 -0.01380 43 O -0.00094 -0.01075 1.46255 44 O -0.00113 -0.00778 1.40890 45 O -0.00190 0.00061 1.41246 46 Ru -0.00008 -0.00340 1.65745 47 Ru 0.00511 0.07156 -2.42616 48 Ru 0.03010 0.05974 -0.07344 49 Ru -0.01382 -0.01879 -0.17276 50 Ru 0.00102 0.00763 -0.00165 51 Ru -0.00140 0.00899 -0.01000 52 Ru 0.00284 -0.03792 -0.02966 53 Ru 0.00001 -0.00776 -0.01471 54 Ru -0.00011 0.00018 1.62834 55 Ru 0.00753 -0.01877 -2.34536 56 Ru 0.01858 -0.14662 0.07334 57 Ru -0.00888 -0.04159 -0.25791 58 Ru 0.00712 0.00531 -0.03065 59 Ru 0.00230 0.02141 0.02144 60 Ru -0.00817 -0.00969 -0.00702 61 Ru -0.00008 0.00465 1.64470 62 Ru 0.00674 -0.02884 -2.39425 63 Ru 0.01798 0.24146 0.25461 64 Ru -0.01393 0.02371 -0.19986 65 Ru -0.00341 0.00996 0.00683 66 Ru -0.01677 -0.00668 0.00554 67 O -0.02421 -0.00141 0.00105 68 O 0.01683 -0.01158 -0.02613 69 Ti 0.02297 -0.02057 0.00168 70 Ti -0.00275 -0.03349 -0.03930 71 Ti -0.05989 -0.01120 0.00174 72 O -0.01770 -0.00415 -0.00044 73 O -0.05820 0.01319 0.00060 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.217072 0.017264 20.133951 ( 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 0.044285 0.083858 23.451745 ( 0.0000, 0.0000, 0.0000) 9 O 3.215725 0.034094 22.815474 ( 0.0000, 0.0000, 0.0000) 10 O 1.249286 1.560683 21.441756 ( 0.0000, 0.0000, 0.0000) 11 O 5.184529 1.554442 21.465167 ( 0.0000, 0.0000, 0.0000) 12 O 0.034807 0.136784 26.041385 ( 0.0000, 0.0000, 0.0000) 13 O 4.471996 1.617345 24.799482 ( 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 3.212170 3.076325 20.166907 ( 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 0.041014 3.178699 23.412723 ( 0.0000, 0.0000, 0.0000) 23 O 3.214657 3.114338 22.534118 ( 0.0000, 0.0000, 0.0000) 24 O 1.260092 4.663285 21.378637 ( 0.0000, 0.0000, 0.0000) 25 O 5.164528 4.665856 21.400475 ( 0.0000, 0.0000, 0.0000) 26 O 0.041031 3.249652 25.745383 ( 0.0000, 0.0000, 0.0000) 27 O 4.457009 4.868919 24.840923 ( 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 3.211630 6.249887 20.165996 ( 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 0.045684 6.118627 23.370321 ( 0.0000, 0.0000, 0.0000) 37 O 3.212897 6.229012 22.624021 ( 0.0000, 0.0000, 0.0000) 38 O 1.264178 7.790192 21.449873 ( 0.0000, 0.0000, 0.0000) 39 O 5.172842 7.792218 21.468355 ( 0.0000, 0.0000, 0.0000) 40 O 0.043696 6.290692 25.998017 ( 0.0000, 0.0000, 0.0000) 41 O 4.491273 7.792824 24.745399 ( 0.0000, 0.0000, 0.0000) 42 O 1.984676 7.799899 24.767005 ( 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 0.022000 0.009822 21.484429 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217698 1.522025 21.481281 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.240839 0.100374 24.978859 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.047072 1.628415 24.715033 ( 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 0.016539 3.117519 21.459140 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.212130 4.636679 21.372039 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.042045 4.840716 24.786506 ( 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 0.018869 6.216486 21.448148 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.218973 7.861711 21.436138 ( 0.0000, 0.0000, 0.0000) 67 O 3.260255 -0.052057 26.652292 ( 0.0000, 0.0000, 0.0000) 68 O 2.014374 1.626303 24.829626 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.216690 6.310033 24.466151 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.269857 3.271340 25.321982 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.029315 7.962018 25.077293 ( 0.0000, 0.0000, 0.0000) 72 O 3.312868 3.185545 26.952675 ( 0.0000, 0.0000, 0.0000) 73 O 2.031028 4.852984 24.864755 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:45:33 -3.21 +inf -537.678797 3 1 iter: 2 20:46:29 -3.71 -3.33 -537.943846 3 1 iter: 3 20:47:24 -4.01 -2.40 -537.678857 3 1 iter: 4 20:48:20 -4.77 -3.51 -537.678621 3 1 iter: 5 20:49:16 -5.38 -3.85 -537.678501 3 1 iter: 6 20:50:12 -5.67 -3.92 -537.678261 3 1 iter: 7 20:51:07 -5.78 -4.04 -537.678265 2 1 iter: 8 20:52:03 -5.82 -4.08 -537.678396 2 1 iter: 9 20:52:58 -5.95 -4.14 -537.678429 2 1 iter: 10 20:53:54 -5.97 -3.56 -537.678341 2 1 iter: 11 20:54:49 -6.45 -4.36 -537.678264 2 1 iter: 12 20:55:45 -6.75 -4.47 -537.678177 2 1 iter: 13 20:56:40 -7.25 -4.54 -537.678229 2 1 iter: 14 20:57:36 -7.50 -4.71 -537.678214 2 1 Converged after 14 iterations. Dipole moment: (-79.414088, -65.070639, -0.513993) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +418.204552 Potential: -584.386093 External: +0.000000 XC: -395.830754 Entropy (-ST): -1.587438 Local: +25.127799 -------------------------- Free energy: -538.471933 Extrapolated: -537.678214 Dipole-layer corrected work functions: 5.685566, 7.244977 eV Fermi level: -6.46527 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57053 0.49418 0 335 -6.48875 0.37228 0 336 -6.42721 0.27066 0 337 -6.40247 0.23197 1 334 -6.57606 0.50116 1 335 -6.49500 0.38252 1 336 -6.46363 0.33060 1 337 -6.43254 0.27927 Gap: 0.024 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00091 0.02619 -0.36977 1 O -0.00923 -0.02902 0.53917 2 O -0.45238 -0.00655 -0.65593 3 O 0.45169 -0.00584 -0.65780 4 O -0.02839 -0.00103 0.00049 5 O 0.02822 0.00453 0.74700 6 O 0.02824 0.02377 -0.11104 7 O -0.01735 0.01801 -0.07682 8 O -0.03570 0.01798 -0.01635 9 O -0.01592 0.01392 -0.02214 10 O -0.00277 -0.00518 0.00504 11 O 0.00392 0.01564 0.00977 12 O -0.01373 -0.00719 -0.00436 13 O -0.01326 0.01680 -0.00569 14 O 0.00182 0.00454 -0.30821 15 O -0.00515 0.01629 0.53130 16 O -0.45362 0.00679 -0.65123 17 O 0.45240 0.00656 -0.65308 18 O -0.01140 0.01068 0.01491 19 O 0.00118 -0.05959 0.39905 20 O -0.06198 0.01701 0.00004 21 O 0.06973 0.01837 0.02759 22 O -0.00240 0.01018 -0.00385 23 O 0.00216 -0.00094 0.01245 24 O 0.01346 0.01222 -0.01122 25 O -0.00283 0.00552 -0.00326 26 O -0.04127 -0.00544 -0.00351 27 O 0.00321 0.01259 -0.02879 28 O 0.00140 -0.01201 -0.35752 29 O -0.00572 -0.03709 0.43052 30 O -0.45005 -0.00069 -0.66753 31 O 0.44898 -0.00124 -0.66945 32 O -0.01247 0.00592 0.01685 33 O 0.01043 0.15053 0.55260 34 O 0.03391 -0.02492 -0.11636 35 O -0.02537 -0.01950 -0.08187 36 O -0.01310 0.00304 0.01006 37 O -0.01584 -0.01659 0.06560 38 O 0.00045 0.00754 -0.01673 39 O -0.00940 0.00453 -0.01801 40 O -0.04039 0.00701 -0.00612 41 O -0.04162 0.00226 -0.00110 42 O -0.02374 0.01517 -0.00749 43 O -0.00089 -0.01074 1.46176 44 O -0.00107 -0.00770 1.40825 45 O -0.00186 0.00044 1.41187 46 Ru -0.00002 -0.00351 1.65766 47 Ru 0.00482 0.07153 -2.42627 48 Ru 0.02846 0.06150 -0.07493 49 Ru -0.01364 -0.02022 -0.17603 50 Ru -0.00280 0.00816 -0.00334 51 Ru -0.00469 0.01380 -0.01778 52 Ru -0.00222 -0.04993 -0.02592 53 Ru 0.00430 -0.00135 -0.00041 54 Ru -0.00007 0.00027 1.62868 55 Ru 0.00718 -0.01877 -2.34544 56 Ru 0.01709 -0.14558 0.07878 57 Ru -0.00851 -0.04073 -0.26137 58 Ru 0.01099 0.01245 -0.02146 59 Ru 0.00354 0.01489 0.01314 60 Ru -0.00060 -0.00644 0.00081 61 Ru -0.00008 0.00461 1.64512 62 Ru 0.00652 -0.02857 -2.39448 63 Ru 0.01785 0.24013 0.25434 64 Ru -0.01383 0.02485 -0.20356 65 Ru -0.00131 0.01187 0.01535 66 Ru -0.01511 -0.00785 0.01423 67 O -0.02248 -0.00038 -0.01577 68 O 0.02589 -0.01613 -0.02052 69 Ti 0.02289 -0.01840 -0.00262 70 Ti 0.00583 -0.01347 -0.03428 71 Ti -0.03466 0.00324 -0.00577 72 O -0.03169 0.00919 -0.02476 73 O -0.03993 -0.00650 0.00841 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.214948 0.018378 20.133163 ( 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 0.040949 0.084054 23.447276 ( 0.0000, 0.0000, 0.0000) 9 O 3.216932 0.036178 22.811166 ( 0.0000, 0.0000, 0.0000) 10 O 1.249875 1.562339 21.444101 ( 0.0000, 0.0000, 0.0000) 11 O 5.184558 1.554109 21.462318 ( 0.0000, 0.0000, 0.0000) 12 O 0.031687 0.135170 26.037282 ( 0.0000, 0.0000, 0.0000) 13 O 4.472314 1.616084 24.802521 ( 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 3.209909 3.076548 20.167954 ( 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 0.038652 3.177211 23.409884 ( 0.0000, 0.0000, 0.0000) 23 O 3.215692 3.115304 22.536625 ( 0.0000, 0.0000, 0.0000) 24 O 1.257781 4.663690 21.380931 ( 0.0000, 0.0000, 0.0000) 25 O 5.162807 4.665929 21.398842 ( 0.0000, 0.0000, 0.0000) 26 O 0.039707 3.248020 25.741629 ( 0.0000, 0.0000, 0.0000) 27 O 4.454733 4.868226 24.829314 ( 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 3.209811 6.249118 20.165579 ( 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 0.039272 6.123135 23.368844 ( 0.0000, 0.0000, 0.0000) 37 O 3.209981 6.230779 22.625296 ( 0.0000, 0.0000, 0.0000) 38 O 1.263440 7.789274 21.448381 ( 0.0000, 0.0000, 0.0000) 39 O 5.171073 7.794085 21.464097 ( 0.0000, 0.0000, 0.0000) 40 O 0.038030 6.289392 25.993991 ( 0.0000, 0.0000, 0.0000) 41 O 4.485618 7.793375 24.745101 ( 0.0000, 0.0000, 0.0000) 42 O 1.981107 7.810112 24.763464 ( 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 0.022223 0.009971 21.483230 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.218191 1.522820 21.481918 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.239798 0.099849 24.984502 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.045887 1.624527 24.712659 ( 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 0.015495 3.117442 21.456179 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210361 4.637832 21.373311 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.034907 4.837130 24.779409 ( 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 0.016737 6.217525 21.446256 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.217993 7.861981 21.434847 ( 0.0000, 0.0000, 0.0000) 67 O 3.264402 -0.054786 26.657625 ( 0.0000, 0.0000, 0.0000) 68 O 2.013102 1.623136 24.828682 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.207124 6.311077 24.466253 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.263685 3.269711 25.311766 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.017837 7.954961 25.077436 ( 0.0000, 0.0000, 0.0000) 72 O 3.304070 3.187914 26.943068 ( 0.0000, 0.0000, 0.0000) 73 O 2.024230 4.856826 24.857293 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:59:46 -2.30 +inf -537.764210 3 1 iter: 2 21:00:39 -2.44 -2.63 -545.175164 3 1 iter: 3 21:01:33 -2.80 -1.65 -537.765935 3 1 iter: 4 21:02:28 -3.28 -2.61 -537.685138 3 1 iter: 5 21:03:29 -3.81 -3.20 -537.681274 3 1 iter: 6 21:04:29 -4.30 -3.35 -537.680981 3 1 iter: 7 21:05:29 -4.88 -3.47 -537.680456 3 1 iter: 8 21:06:30 -4.91 -3.48 -537.680212 2 1 iter: 9 21:07:31 -5.03 -3.75 -537.680791 2 1 iter: 10 21:08:32 -5.31 -3.66 -537.681922 3 1 iter: 11 21:09:32 -5.31 -3.31 -537.680261 3 1 iter: 12 21:10:32 -5.49 -3.96 -537.680403 3 1 iter: 13 21:11:33 -5.83 -4.00 -537.680216 3 1 iter: 14 21:12:33 -6.23 -4.16 -537.680252 2 1 iter: 15 21:13:34 -6.36 -4.27 -537.680418 2 1 iter: 16 21:14:35 -6.62 -4.12 -537.680018 2 1 iter: 17 21:15:35 -6.55 -3.91 -537.680219 2 1 iter: 18 21:16:35 -6.86 -4.39 -537.680207 2 1 iter: 19 21:17:36 -7.00 -4.42 -537.680225 2 1 iter: 20 21:18:36 -6.99 -4.41 -537.680153 2 1 iter: 21 21:19:37 -6.88 -4.58 -537.680187 2 1 iter: 22 21:20:37 -6.89 -4.64 -537.680022 2 1 iter: 23 21:21:37 -7.26 -4.25 -537.680155 2 1 iter: 24 21:22:38 -7.41 -4.81 -537.680132 2 1 Converged after 24 iterations. Dipole moment: (-77.591261, -65.064678, -0.510460) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +418.728116 Potential: -584.793136 External: +0.000000 XC: -395.938096 Entropy (-ST): -1.586667 Local: +25.116318 -------------------------- Free energy: -538.473466 Extrapolated: -537.680132 Dipole-layer corrected work functions: 5.685885, 7.234577 eV Fermi level: -6.46023 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56580 0.49458 0 335 -6.48431 0.37327 0 336 -6.42205 0.27047 0 337 -6.39708 0.23144 1 334 -6.57077 0.50085 1 335 -6.49023 0.38296 1 336 -6.45839 0.33027 1 337 -6.42633 0.27737 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00047 0.02614 -0.36922 1 O -0.00792 -0.02982 0.53818 2 O -0.45236 -0.00660 -0.65643 3 O 0.45178 -0.00580 -0.65800 4 O -0.01251 -0.00890 0.02006 5 O 0.03363 0.00797 0.73971 6 O 0.02728 0.02536 -0.10874 7 O -0.01783 0.01973 -0.07884 8 O -0.04440 0.01392 0.00467 9 O -0.03268 0.00609 0.00390 10 O -0.00253 -0.01650 -0.00692 11 O 0.00413 0.02179 0.01679 12 O -0.02790 -0.01540 0.00191 13 O -0.04602 0.00946 -0.02012 14 O 0.00181 0.00430 -0.30860 15 O -0.00370 0.01499 0.53107 16 O -0.45374 0.00668 -0.65183 17 O 0.45253 0.00639 -0.65344 18 O -0.00094 0.02545 0.00250 19 O 0.00286 -0.05844 0.38587 20 O -0.06262 0.01613 0.00096 21 O 0.06914 0.01765 0.02609 22 O -0.01108 0.00888 0.00813 23 O 0.00200 -0.00297 -0.00057 24 O 0.02273 0.02147 -0.02658 25 O 0.01338 0.01058 -0.00153 26 O -0.04480 -0.01827 -0.00656 27 O -0.09701 0.03559 -0.00356 28 O 0.00149 -0.01244 -0.35746 29 O -0.00498 -0.03677 0.42929 30 O -0.45001 -0.00047 -0.66801 31 O 0.44898 -0.00104 -0.66970 32 O -0.00977 0.01173 0.02360 33 O 0.01023 0.14407 0.53972 34 O 0.03323 -0.02477 -0.11322 35 O -0.02592 -0.01927 -0.08208 36 O -0.01538 -0.01634 0.01245 37 O 0.00594 -0.02804 0.04352 38 O 0.01213 0.01734 -0.01578 39 O -0.01665 -0.00093 -0.00624 40 O -0.03088 0.00927 0.00304 41 O -0.03383 0.00260 -0.01454 42 O -0.02580 -0.08802 -0.00630 43 O -0.00074 -0.01047 1.46048 44 O -0.00081 -0.00803 1.40698 45 O -0.00175 0.00019 1.41100 46 Ru 0.00017 -0.00344 1.65735 47 Ru 0.00412 0.07059 -2.42832 48 Ru 0.02372 0.06666 -0.07707 49 Ru -0.01332 -0.02650 -0.18336 50 Ru -0.01623 0.01334 -0.00285 51 Ru -0.00980 0.01859 -0.02423 52 Ru -0.01149 -0.05153 -0.02500 53 Ru -0.00673 0.00606 0.01281 54 Ru 0.00010 -0.00037 1.62857 55 Ru 0.00628 -0.01879 -2.34629 56 Ru 0.01162 -0.14267 0.09140 57 Ru -0.00678 -0.03584 -0.26707 58 Ru 0.01440 0.02123 0.00210 59 Ru -0.00037 0.00314 0.00785 60 Ru 0.00504 0.00565 -0.00784 61 Ru 0.00005 0.00500 1.64524 62 Ru 0.00598 -0.02704 -2.39658 63 Ru 0.01540 0.23622 0.25449 64 Ru -0.01322 0.02701 -0.20900 65 Ru 0.00089 0.01674 0.02076 66 Ru -0.01569 0.00347 0.01962 67 O -0.02090 -0.00437 -0.02488 68 O 0.03298 -0.01419 -0.01368 69 Ti 0.05443 -0.01801 -0.03115 70 Ti 0.02617 0.00263 -0.06553 71 Ti 0.06848 0.05588 -0.03158 72 O -0.03355 0.03100 -0.03392 73 O -0.00516 -0.06223 0.05820 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.214903 0.017818 20.133748 ( 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 0.041067 0.084681 23.448444 ( 0.0000, 0.0000, 0.0000) 9 O 3.215998 0.035783 22.811800 ( 0.0000, 0.0000, 0.0000) 10 O 1.249489 1.561496 21.443399 ( 0.0000, 0.0000, 0.0000) 11 O 5.184610 1.554677 21.463531 ( 0.0000, 0.0000, 0.0000) 12 O 0.032432 0.135847 26.038746 ( 0.0000, 0.0000, 0.0000) 13 O 4.472102 1.616886 24.801342 ( 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 3.210393 3.076861 20.167981 ( 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 0.039748 3.178067 23.410672 ( 0.0000, 0.0000, 0.0000) 23 O 3.215160 3.115019 22.536272 ( 0.0000, 0.0000, 0.0000) 24 O 1.259201 4.663924 21.379776 ( 0.0000, 0.0000, 0.0000) 25 O 5.163440 4.666068 21.399434 ( 0.0000, 0.0000, 0.0000) 26 O 0.039401 3.248458 25.742931 ( 0.0000, 0.0000, 0.0000) 27 O 4.455210 4.868763 24.832101 ( 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 3.210115 6.249433 20.166221 ( 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 0.041463 6.121322 23.369988 ( 0.0000, 0.0000, 0.0000) 37 O 3.210547 6.229293 22.626776 ( 0.0000, 0.0000, 0.0000) 38 O 1.263667 7.789736 21.448749 ( 0.0000, 0.0000, 0.0000) 39 O 5.171421 7.793353 21.465285 ( 0.0000, 0.0000, 0.0000) 40 O 0.038989 6.290458 25.995570 ( 0.0000, 0.0000, 0.0000) 41 O 4.486656 7.793107 24.744943 ( 0.0000, 0.0000, 0.0000) 42 O 1.981654 7.806270 24.763896 ( 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 0.021903 0.010111 21.483516 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217843 1.523044 21.481298 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.240064 0.098984 24.981722 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.046444 1.626039 24.713127 ( 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 0.016221 3.117856 21.456664 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.211139 4.637692 21.373557 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.037607 4.838503 24.782217 ( 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 0.017540 6.217328 21.447374 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.217895 7.861499 21.435642 ( 0.0000, 0.0000, 0.0000) 67 O 3.261559 -0.053651 26.655160 ( 0.0000, 0.0000, 0.0000) 68 O 2.014387 1.624120 24.827989 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.211843 6.309876 24.466533 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.265642 3.269949 25.315271 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.021818 7.958224 25.077209 ( 0.0000, 0.0000, 0.0000) 72 O 3.306765 3.186758 26.946689 ( 0.0000, 0.0000, 0.0000) 73 O 2.025556 4.855231 24.861790 ( 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 21:25:02 -3.09 +inf -537.767879 3 1 iter: 2 21:26:02 -2.58 -2.65 -545.213091 3 1 iter: 3 21:27:02 -2.82 -1.65 -537.711132 4 1 iter: 4 21:28:02 -3.41 -2.87 -537.685403 3 1 iter: 5 21:29:01 -3.94 -3.49 -537.684739 3 1 iter: 6 21:30:01 -4.54 -3.59 -537.684158 3 1 iter: 7 21:31:01 -5.04 -3.58 -537.682467 2 1 iter: 8 21:32:00 -5.31 -3.86 -537.681048 2 1 iter: 9 21:33:01 -5.55 -3.83 -537.681536 2 1 iter: 10 21:34:01 -5.88 -3.88 -537.680920 2 1 iter: 11 21:35:00 -6.03 -4.04 -537.680878 2 1 iter: 12 21:36:00 -6.27 -4.15 -537.680763 2 1 iter: 13 21:36:55 -6.32 -4.28 -537.680810 2 1 iter: 14 21:37:50 -6.49 -4.32 -537.680478 2 1 iter: 15 21:38:46 -6.76 -4.10 -537.680579 2 1 iter: 16 21:39:41 -7.14 -4.51 -537.680661 2 1 iter: 17 21:40:36 -7.42 -4.74 -537.680633 2 1 Converged after 17 iterations. Dipole moment: (-78.119455, -65.081192, -0.511937) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +418.484331 Potential: -584.597448 External: +0.000000 XC: -395.893062 Entropy (-ST): -1.587245 Local: +25.119168 -------------------------- Free energy: -538.474256 Extrapolated: -537.680633 Dipole-layer corrected work functions: 5.685929, 7.239101 eV Fermi level: -6.46252 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56794 0.49439 0 335 -6.48678 0.37357 0 336 -6.42414 0.27015 0 337 -6.39934 0.23141 1 334 -6.57304 0.50083 1 335 -6.49254 0.38300 1 336 -6.46077 0.33042 1 337 -6.42909 0.27813 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00071 0.02606 -0.36914 1 O -0.00788 -0.02916 0.53800 2 O -0.45334 -0.00646 -0.65608 3 O 0.45270 -0.00573 -0.65769 4 O -0.01157 -0.00547 0.01097 5 O 0.03058 0.00749 0.74234 6 O 0.02656 0.02439 -0.10797 7 O -0.01674 0.01939 -0.07797 8 O -0.04302 0.01807 -0.00531 9 O -0.02078 0.00844 -0.01856 10 O -0.00223 -0.00196 -0.00264 11 O 0.00130 0.01778 0.00386 12 O -0.02106 0.00065 -0.00405 13 O -0.02554 -0.00137 -0.01358 14 O 0.00183 0.00496 -0.30855 15 O -0.00411 0.01550 0.53068 16 O -0.45474 0.00679 -0.65154 17 O 0.45352 0.00653 -0.65316 18 O -0.00449 0.01903 0.00149 19 O 0.00315 -0.05810 0.39266 20 O -0.06273 0.01684 0.00071 21 O 0.06949 0.01807 0.02578 22 O -0.00901 0.02075 0.00668 23 O 0.00460 0.00125 0.00754 24 O 0.00756 0.01533 -0.01414 25 O 0.00668 0.01063 -0.00297 26 O -0.04282 -0.01081 -0.00727 27 O -0.04087 0.00690 -0.01828 28 O 0.00149 -0.01228 -0.35768 29 O -0.00506 -0.03684 0.42953 30 O -0.45099 -0.00074 -0.66769 31 O 0.44995 -0.00127 -0.66944 32 O -0.00904 0.00674 0.01488 33 O 0.01024 0.14721 0.54995 34 O 0.03299 -0.02464 -0.11416 35 O -0.02546 -0.01970 -0.08326 36 O -0.01757 0.00500 0.00419 37 O -0.00380 -0.01319 0.01725 38 O 0.00119 0.01132 -0.01171 39 O -0.01708 0.00542 -0.00974 40 O -0.04155 0.01836 -0.01149 41 O -0.01530 0.01185 -0.00753 42 O -0.01376 -0.03267 -0.00631 43 O -0.00070 -0.01070 1.46102 44 O -0.00089 -0.00732 1.40762 45 O -0.00170 -0.00006 1.41175 46 Ru 0.00014 -0.00357 1.65882 47 Ru 0.00424 0.07071 -2.42941 48 Ru 0.02344 0.06268 -0.07246 49 Ru -0.01342 -0.02552 -0.18198 50 Ru -0.01817 0.00684 -0.00071 51 Ru -0.00662 0.01200 -0.01718 52 Ru -0.01465 -0.03450 -0.01599 53 Ru -0.00978 0.00649 0.01574 54 Ru 0.00006 0.00018 1.63006 55 Ru 0.00642 -0.01905 -2.34828 56 Ru 0.01230 -0.14159 0.08820 57 Ru -0.00719 -0.03621 -0.26530 58 Ru 0.01184 0.01676 0.00370 59 Ru 0.00359 0.00279 0.00257 60 Ru -0.00902 0.00001 -0.00367 61 Ru 0.00004 0.00466 1.64682 62 Ru 0.00587 -0.02732 -2.39797 63 Ru 0.01516 0.23594 0.25977 64 Ru -0.01340 0.02544 -0.20640 65 Ru 0.00182 0.01159 0.00979 66 Ru -0.00862 -0.00355 0.01711 67 O -0.01880 0.00001 -0.02201 68 O 0.01325 -0.01690 -0.01257 69 Ti 0.00839 -0.01325 -0.00763 70 Ti 0.01832 -0.00937 -0.03824 71 Ti 0.01196 0.01442 -0.02326 72 O -0.04666 0.02105 -0.05438 73 O -0.01071 -0.03182 0.02531 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.213854 0.017936 20.134114 ( 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 0.039105 0.085407 23.447544 ( 0.0000, 0.0000, 0.0000) 9 O 3.215012 0.036449 22.810327 ( 0.0000, 0.0000, 0.0000) 10 O 1.249417 1.561554 21.443897 ( 0.0000, 0.0000, 0.0000) 11 O 5.184733 1.555407 21.463632 ( 0.0000, 0.0000, 0.0000) 12 O 0.030537 0.135539 26.038349 ( 0.0000, 0.0000, 0.0000) 13 O 4.471288 1.616852 24.800858 ( 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 3.209828 3.077652 20.168539 ( 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 0.039194 3.178364 23.410312 ( 0.0000, 0.0000, 0.0000) 23 O 3.215251 3.115376 22.537218 ( 0.0000, 0.0000, 0.0000) 24 O 1.259600 4.664752 21.379600 ( 0.0000, 0.0000, 0.0000) 25 O 5.163431 4.666542 21.399314 ( 0.0000, 0.0000, 0.0000) 26 O 0.037222 3.247584 25.742154 ( 0.0000, 0.0000, 0.0000) 27 O 4.453422 4.869978 24.829375 ( 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 3.209477 6.249593 20.166848 ( 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 0.040066 6.121967 23.370479 ( 0.0000, 0.0000, 0.0000) 37 O 3.209902 6.228769 22.628654 ( 0.0000, 0.0000, 0.0000) 38 O 1.263681 7.790069 21.448154 ( 0.0000, 0.0000, 0.0000) 39 O 5.170717 7.793803 21.464271 ( 0.0000, 0.0000, 0.0000) 40 O 0.037491 6.290754 25.995091 ( 0.0000, 0.0000, 0.0000) 41 O 4.484577 7.792811 24.744375 ( 0.0000, 0.0000, 0.0000) 42 O 1.980162 7.806339 24.763365 ( 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 0.021489 0.010559 21.483308 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217674 1.523871 21.480852 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.239483 0.097121 24.981771 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.046047 1.625429 24.712840 ( 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 0.016605 3.118569 21.455905 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.211100 4.638281 21.374366 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.036389 4.837854 24.781054 ( 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 0.017346 6.218012 21.447708 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.217267 7.861486 21.435961 ( 0.0000, 0.0000, 0.0000) 67 O 3.261657 -0.053826 26.655354 ( 0.0000, 0.0000, 0.0000) 68 O 2.015096 1.622928 24.827105 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.211683 6.308921 24.466175 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.265220 3.269168 25.311921 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.020301 7.957969 25.076909 ( 0.0000, 0.0000, 0.0000) 72 O 3.303961 3.188289 26.943935 ( 0.0000, 0.0000, 0.0000) 73 O 2.022892 4.853633 24.860205 ( 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 21:42:43 -3.37 +inf -538.024789 3 1 iter: 2 21:43:36 -2.02 -2.34 -566.538132 4 1 iter: 3 21:44:30 -2.29 -1.45 -537.888060 4 1 iter: 4 21:45:29 -2.84 -2.45 -537.698236 3 1 iter: 5 21:46:29 -3.42 -3.00 -537.687099 3 1 iter: 6 21:47:29 -3.82 -3.42 -537.684879 3 1 iter: 7 21:48:29 -4.32 -3.74 -537.683470 2 1 iter: 8 21:49:30 -4.81 -3.85 -537.682425 2 1 iter: 9 21:50:30 -5.08 -3.67 -537.682063 2 1 iter: 10 21:51:31 -5.34 -3.98 -537.682169 2 1 iter: 11 21:52:31 -5.67 -4.15 -537.682061 2 1 iter: 12 21:53:31 -5.98 -4.17 -537.681959 2 1 iter: 13 21:54:32 -6.05 -4.18 -537.682077 2 1 iter: 14 21:55:32 -6.42 -4.17 -537.681764 2 1 iter: 15 21:56:32 -6.38 -4.01 -537.681896 2 1 iter: 16 21:57:33 -6.74 -4.42 -537.681801 2 1 iter: 17 21:58:33 -6.92 -4.72 -537.681854 2 1 iter: 18 21:59:33 -7.31 -4.65 -537.681804 2 1 iter: 19 22:00:34 -7.56 -4.79 -537.681835 2 1 Converged after 19 iterations. Dipole moment: (-77.560830, -65.081549, -0.512998) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +418.586620 Potential: -584.670798 External: +0.000000 XC: -395.914861 Entropy (-ST): -1.587272 Local: +25.110840 -------------------------- Free energy: -538.475471 Extrapolated: -537.681835 Dipole-layer corrected work functions: 5.685208, 7.241601 eV Fermi level: -6.46340 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56954 0.49529 0 335 -6.48836 0.37472 0 336 -6.42458 0.26942 0 337 -6.40018 0.23133 1 334 -6.57433 0.50133 1 335 -6.49401 0.38395 1 336 -6.46214 0.33122 1 337 -6.42987 0.27795 Gap: 0.026 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00067 0.02645 -0.36946 1 O -0.00715 -0.02854 0.53753 2 O -0.45315 -0.00642 -0.65579 3 O 0.45250 -0.00574 -0.65728 4 O -0.00190 -0.00104 0.00823 5 O 0.03059 0.01083 0.74023 6 O 0.02544 0.02446 -0.10521 7 O -0.01615 0.02005 -0.07717 8 O -0.03340 0.01025 0.00105 9 O -0.01349 0.00240 -0.00976 10 O -0.00584 0.00461 -0.00748 11 O -0.00388 0.01729 -0.00446 12 O -0.01570 0.00269 -0.00445 13 O -0.02125 -0.02255 -0.01605 14 O 0.00163 0.00523 -0.30863 15 O -0.00378 0.01514 0.53017 16 O -0.45465 0.00677 -0.65137 17 O 0.45339 0.00652 -0.65289 18 O -0.00011 0.01660 -0.00256 19 O 0.00463 -0.05631 0.38829 20 O -0.06277 0.01709 0.00183 21 O 0.06933 0.01817 0.02539 22 O -0.00708 0.01260 0.00376 23 O 0.00485 0.00019 -0.00462 24 O -0.00278 0.01378 -0.00705 25 O 0.00794 0.01288 -0.00102 26 O -0.03635 -0.00319 -0.00533 27 O -0.05270 -0.00930 -0.01248 28 O 0.00140 -0.01196 -0.35778 29 O -0.00460 -0.03680 0.42923 30 O -0.45086 -0.00073 -0.66741 31 O 0.44979 -0.00124 -0.66910 32 O -0.00402 0.00543 0.00795 33 O 0.01018 0.14764 0.54866 34 O 0.03217 -0.02436 -0.11251 35 O -0.02508 -0.01987 -0.08372 36 O -0.01514 0.00568 -0.01393 37 O -0.00121 -0.00277 -0.03360 38 O -0.00855 0.01073 -0.00235 39 O -0.01701 0.00431 -0.00157 40 O -0.03714 0.00479 -0.01306 41 O -0.00895 0.00938 -0.01578 42 O -0.01885 -0.02936 -0.00093 43 O -0.00061 -0.01073 1.46445 44 O -0.00079 -0.00710 1.41115 45 O -0.00162 -0.00028 1.41567 46 Ru 0.00020 -0.00351 1.65886 47 Ru 0.00401 0.06992 -2.42483 48 Ru 0.02151 0.06075 -0.06802 49 Ru -0.01335 -0.02737 -0.18255 50 Ru -0.01473 0.00235 -0.00560 51 Ru -0.00525 0.01566 -0.00631 52 Ru -0.02299 0.00263 -0.00634 53 Ru -0.01232 0.01860 0.00876 54 Ru 0.00006 0.00013 1.63008 55 Ru 0.00616 -0.01940 -2.34388 56 Ru 0.01150 -0.13896 0.09465 57 Ru -0.00735 -0.03474 -0.26482 58 Ru 0.00532 0.01035 0.01736 59 Ru 0.00437 -0.00721 -0.00285 60 Ru -0.00544 0.00873 0.02005 61 Ru 0.00010 0.00467 1.64697 62 Ru 0.00556 -0.02642 -2.39374 63 Ru 0.01440 0.23553 0.26682 64 Ru -0.01347 0.02433 -0.20603 65 Ru 0.00002 0.00817 0.00368 66 Ru -0.00582 -0.00528 0.00922 67 O -0.02079 0.00005 -0.02771 68 O -0.01825 -0.01667 -0.01549 69 Ti -0.02171 -0.00444 0.03022 70 Ti 0.01824 -0.00381 -0.03584 71 Ti 0.02917 0.00720 -0.02557 72 O -0.04188 0.03335 -0.06342 73 O 0.00116 -0.01942 0.03609 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.211494 0.018650 20.134861 ( 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 0.033916 0.086786 23.445319 ( 0.0000, 0.0000, 0.0000) 9 O 3.212667 0.038133 22.807034 ( 0.0000, 0.0000, 0.0000) 10 O 1.249272 1.562233 21.445072 ( 0.0000, 0.0000, 0.0000) 11 O 5.184888 1.557315 21.463472 ( 0.0000, 0.0000, 0.0000) 12 O 0.024903 0.134307 26.036724 ( 0.0000, 0.0000, 0.0000) 13 O 4.468505 1.615686 24.799404 ( 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 3.208456 3.079775 20.169699 ( 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 0.037119 3.178717 23.409353 ( 0.0000, 0.0000, 0.0000) 23 O 3.215919 3.116397 22.539126 ( 0.0000, 0.0000, 0.0000) 24 O 1.259792 4.667036 21.379521 ( 0.0000, 0.0000, 0.0000) 25 O 5.163465 4.668055 21.398911 ( 0.0000, 0.0000, 0.0000) 26 O 0.030527 3.245255 25.739742 ( 0.0000, 0.0000, 0.0000) 27 O 4.447016 4.872772 24.822605 ( 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 3.207880 6.250135 20.168157 ( 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 0.035511 6.124497 23.370572 ( 0.0000, 0.0000, 0.0000) 37 O 3.208367 6.228418 22.630874 ( 0.0000, 0.0000, 0.0000) 38 O 1.263423 7.791070 21.446434 ( 0.0000, 0.0000, 0.0000) 39 O 5.168515 7.795413 21.461479 ( 0.0000, 0.0000, 0.0000) 40 O 0.033178 6.290302 25.993043 ( 0.0000, 0.0000, 0.0000) 41 O 4.479011 7.792194 24.742709 ( 0.0000, 0.0000, 0.0000) 42 O 1.975941 7.806935 24.762891 ( 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 0.020411 0.011709 21.482637 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217329 1.526176 21.480052 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237277 0.093396 24.982939 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.044283 1.623759 24.712298 ( 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 0.017234 3.120287 21.454572 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210736 4.639593 21.375909 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.032056 4.835816 24.777419 ( 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 0.016498 6.220096 21.448034 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.215682 7.861902 21.436397 ( 0.0000, 0.0000, 0.0000) 67 O 3.263504 -0.054878 26.656320 ( 0.0000, 0.0000, 0.0000) 68 O 2.015008 1.618998 24.825364 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.208241 6.307172 24.465847 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.264505 3.266602 25.300168 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.016080 7.955904 25.075752 ( 0.0000, 0.0000, 0.0000) 72 O 3.295017 3.194521 26.933744 ( 0.0000, 0.0000, 0.0000) 73 O 2.016231 4.849178 24.853320 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:02:49 -2.56 +inf -537.712725 3 1 iter: 2 22:03:49 -2.88 -2.89 -539.570021 3 1 iter: 3 22:04:49 -3.25 -1.94 -537.695922 3 1 iter: 4 22:05:50 -3.70 -3.14 -537.685880 3 1 iter: 5 22:06:50 -4.35 -3.52 -537.685882 3 1 iter: 6 22:07:50 -4.79 -3.49 -537.684121 2 1 iter: 7 22:08:50 -4.91 -3.67 -537.683558 3 1 iter: 8 22:09:50 -5.26 -3.64 -537.684675 3 1 iter: 9 22:10:51 -5.36 -3.68 -537.683927 2 1 iter: 10 22:11:51 -5.40 -3.89 -537.684313 2 1 iter: 11 22:12:50 -5.52 -3.96 -537.684476 2 1 iter: 12 22:13:50 -5.98 -3.95 -537.684072 2 1 iter: 13 22:14:50 -6.33 -4.25 -537.684162 2 1 iter: 14 22:15:50 -6.59 -4.26 -537.684292 2 1 iter: 15 22:16:50 -6.75 -4.16 -537.684043 2 1 iter: 16 22:17:50 -6.87 -4.46 -537.684110 2 1 iter: 17 22:18:47 -7.07 -4.54 -537.684094 2 1 iter: 18 22:19:43 -7.05 -4.60 -537.684001 2 1 iter: 19 22:20:38 -7.18 -4.46 -537.684080 2 1 iter: 20 22:21:34 -7.35 -4.66 -537.684054 2 1 iter: 21 22:22:30 -7.47 -4.90 -537.684009 2 1 Converged after 21 iterations. Dipole moment: (-75.793895, -65.082999, -0.512498) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +419.118369 Potential: -585.095190 External: +0.000000 XC: -396.010278 Entropy (-ST): -1.587216 Local: +25.096698 -------------------------- Free energy: -538.477617 Extrapolated: -537.684009 Dipole-layer corrected work functions: 5.686040, 7.240915 eV Fermi level: -6.46348 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57005 0.49586 0 335 -6.48935 0.37622 0 336 -6.42458 0.26931 0 337 -6.39978 0.23063 1 334 -6.57431 0.50121 1 335 -6.49457 0.38474 1 336 -6.46230 0.33138 1 337 -6.42962 0.27743 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00082 0.02735 -0.37022 1 O -0.00556 -0.02770 0.53843 2 O -0.45243 -0.00636 -0.65670 3 O 0.45178 -0.00576 -0.65797 4 O 0.01581 0.00096 0.00282 5 O 0.03200 0.01721 0.73563 6 O 0.02337 0.02498 -0.10176 7 O -0.01524 0.02132 -0.07681 8 O 0.01093 -0.00549 0.00594 9 O 0.00367 -0.01385 0.01082 10 O -0.01011 0.01224 -0.01668 11 O -0.01674 0.00960 -0.01889 12 O -0.00133 -0.00868 -0.00869 13 O -0.01044 -0.06103 -0.01991 14 O 0.00139 0.00593 -0.30916 15 O -0.00286 0.01415 0.53039 16 O -0.45410 0.00665 -0.65253 17 O 0.45278 0.00646 -0.65386 18 O 0.00893 0.00559 -0.02199 19 O 0.00826 -0.05144 0.38386 20 O -0.06287 0.01813 0.00216 21 O 0.06882 0.01893 0.02368 22 O -0.00636 0.00341 -0.00186 23 O 0.00194 0.00654 -0.01146 24 O -0.01596 0.00560 0.00698 25 O 0.00357 0.01164 0.00292 26 O -0.01253 0.01823 -0.00087 27 O -0.00427 -0.04471 0.00845 28 O 0.00138 -0.01118 -0.35797 29 O -0.00359 -0.03642 0.43041 30 O -0.45029 -0.00060 -0.66832 31 O 0.44915 -0.00108 -0.66988 32 O 0.00712 -0.00060 -0.01954 33 O 0.01132 0.15009 0.54671 34 O 0.03017 -0.02353 -0.11023 35 O -0.02442 -0.01959 -0.08419 36 O -0.01100 0.00646 -0.02714 37 O 0.00439 0.01202 -0.09167 38 O -0.02178 0.00824 0.01545 39 O -0.01267 -0.00277 0.01566 40 O -0.02234 -0.00542 -0.01041 41 O 0.01302 -0.00512 -0.02315 42 O -0.01084 -0.02669 0.00328 43 O -0.00043 -0.01087 1.45842 44 O -0.00058 -0.00706 1.40617 45 O -0.00145 -0.00045 1.41105 46 Ru 0.00034 -0.00338 1.65658 47 Ru 0.00346 0.06859 -2.42755 48 Ru 0.01558 0.05785 -0.06025 49 Ru -0.01256 -0.03223 -0.18659 50 Ru -0.01384 0.00085 -0.01371 51 Ru -0.00589 0.00620 0.00087 52 Ru -0.02933 0.04977 -0.01406 53 Ru -0.03252 0.01954 -0.00243 54 Ru 0.00003 -0.00024 1.62777 55 Ru 0.00557 -0.01995 -2.34583 56 Ru 0.00800 -0.13237 0.10029 57 Ru -0.00678 -0.03175 -0.26553 58 Ru -0.00737 0.00278 0.02983 59 Ru 0.00747 -0.00378 -0.01838 60 Ru -0.00948 0.01500 0.02743 61 Ru 0.00024 0.00498 1.64491 62 Ru 0.00500 -0.02491 -2.39680 63 Ru 0.01089 0.23433 0.27818 64 Ru -0.01242 0.02161 -0.20654 65 Ru -0.00462 -0.00006 -0.01730 66 Ru -0.00334 -0.00878 -0.00947 67 O -0.02440 -0.00787 -0.01726 68 O -0.06580 0.00040 -0.01769 69 Ti -0.04526 0.00305 0.04469 70 Ti 0.00174 0.01939 -0.01942 71 Ti 0.05026 0.00212 -0.02543 72 O -0.00788 0.03044 -0.03307 73 O 0.03246 0.00834 0.04362 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.211447 0.018540 20.134883 ( 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 0.033793 0.087020 23.445520 ( 0.0000, 0.0000, 0.0000) 9 O 3.212800 0.038076 22.807320 ( 0.0000, 0.0000, 0.0000) 10 O 1.249103 1.562260 21.444642 ( 0.0000, 0.0000, 0.0000) 11 O 5.184682 1.557427 21.463401 ( 0.0000, 0.0000, 0.0000) 12 O 0.025187 0.134185 26.036477 ( 0.0000, 0.0000, 0.0000) 13 O 4.468302 1.615177 24.799243 ( 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 3.208536 3.079842 20.169319 ( 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 0.037257 3.178984 23.409470 ( 0.0000, 0.0000, 0.0000) 23 O 3.216034 3.116410 22.538795 ( 0.0000, 0.0000, 0.0000) 24 O 1.259700 4.667109 21.379314 ( 0.0000, 0.0000, 0.0000) 25 O 5.163599 4.668258 21.398915 ( 0.0000, 0.0000, 0.0000) 26 O 0.029762 3.245793 25.740068 ( 0.0000, 0.0000, 0.0000) 27 O 4.447185 4.871749 24.823493 ( 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 3.207922 6.250267 20.168025 ( 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 0.035564 6.124569 23.370319 ( 0.0000, 0.0000, 0.0000) 37 O 3.208344 6.228329 22.630097 ( 0.0000, 0.0000, 0.0000) 38 O 1.263094 7.791254 21.446383 ( 0.0000, 0.0000, 0.0000) 39 O 5.168212 7.795364 21.461715 ( 0.0000, 0.0000, 0.0000) 40 O 0.032048 6.290235 25.992798 ( 0.0000, 0.0000, 0.0000) 41 O 4.479541 7.792562 24.742749 ( 0.0000, 0.0000, 0.0000) 42 O 1.976106 7.806383 24.762908 ( 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 0.020036 0.011747 21.482566 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217214 1.526195 21.479831 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.236843 0.093937 24.982138 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.043735 1.624248 24.712500 ( 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 0.017253 3.120367 21.454938 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210886 4.639565 21.375648 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.032002 4.836080 24.777837 ( 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 0.016481 6.220126 21.447776 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.215529 7.861751 21.436403 ( 0.0000, 0.0000, 0.0000) 67 O 3.262629 -0.055095 26.655590 ( 0.0000, 0.0000, 0.0000) 68 O 2.013875 1.619026 24.825076 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.207971 6.307146 24.466564 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.265129 3.266097 25.299924 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.016967 7.956170 25.075131 ( 0.0000, 0.0000, 0.0000) 72 O 3.295055 3.194740 26.933484 ( 0.0000, 0.0000, 0.0000) 73 O 2.017322 4.849605 24.854881 ( 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 22:24:36 -4.01 +inf -537.814959 3 1 iter: 2 22:25:31 -2.46 -2.56 -549.420611 3 1 iter: 3 22:26:27 -2.73 -1.58 -537.743252 4 1 iter: 4 22:27:23 -3.40 -2.73 -537.689419 3 1 iter: 5 22:28:18 -3.83 -3.48 -537.687477 3 1 iter: 6 22:29:14 -4.41 -3.75 -537.686888 3 1 iter: 7 22:30:09 -4.87 -3.88 -537.685995 2 1 iter: 8 22:31:04 -5.24 -4.06 -537.684859 3 1 iter: 9 22:32:00 -5.50 -4.05 -537.684940 2 1 iter: 10 22:32:53 -5.82 -4.32 -537.684843 2 1 iter: 11 22:33:46 -6.19 -4.43 -537.684701 2 1 iter: 12 22:34:40 -6.41 -4.41 -537.684701 2 1 iter: 13 22:35:35 -6.62 -4.57 -537.684678 2 1 iter: 14 22:36:35 -6.89 -4.60 -537.684537 2 1 iter: 15 22:37:36 -7.07 -4.58 -537.684564 2 1 iter: 16 22:38:36 -7.36 -4.89 -537.684527 2 1 iter: 17 22:39:37 -7.61 -4.86 -537.684533 2 1 Converged after 17 iterations. Dipole moment: (-75.713929, -65.086844, -0.512754) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +419.133599 Potential: -585.105340 External: +0.000000 XC: -396.014481 Entropy (-ST): -1.587315 Local: +25.095346 -------------------------- Free energy: -538.478191 Extrapolated: -537.684533 Dipole-layer corrected work functions: 5.685526, 7.241177 eV Fermi level: -6.46335 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57003 0.49599 0 335 -6.48928 0.37630 0 336 -6.42450 0.26938 0 337 -6.39965 0.23062 1 334 -6.57430 0.50135 1 335 -6.49450 0.38483 1 336 -6.46226 0.33151 1 337 -6.42956 0.27754 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00078 0.02756 -0.36942 1 O -0.00555 -0.02759 0.53739 2 O -0.45317 -0.00642 -0.65601 3 O 0.45254 -0.00584 -0.65730 4 O 0.01296 0.00199 0.00257 5 O 0.02964 0.01706 0.73632 6 O 0.02352 0.02439 -0.10101 7 O -0.01509 0.02108 -0.07662 8 O 0.00487 0.00046 -0.00159 9 O -0.00297 -0.01470 -0.00139 10 O -0.01130 0.01306 -0.01261 11 O -0.01258 0.01047 -0.01712 12 O -0.00998 -0.00514 -0.01128 13 O -0.01792 -0.04908 -0.02218 14 O 0.00133 0.00594 -0.30850 15 O -0.00291 0.01422 0.52949 16 O -0.45482 0.00665 -0.65181 17 O 0.45354 0.00647 -0.65314 18 O 0.00672 0.00316 -0.01209 19 O 0.00748 -0.05053 0.38715 20 O -0.06272 0.01843 0.00276 21 O 0.06890 0.01908 0.02386 22 O -0.00937 0.01283 0.00177 23 O 0.00182 0.00635 -0.00187 24 O -0.01120 0.00451 0.00811 25 O 0.00201 0.01039 0.00131 26 O -0.01687 0.01252 -0.00404 27 O -0.01563 -0.02412 -0.01484 28 O 0.00129 -0.01116 -0.35720 29 O -0.00368 -0.03641 0.42991 30 O -0.45102 -0.00055 -0.66763 31 O 0.44991 -0.00101 -0.66918 32 O 0.00445 -0.00206 -0.01471 33 O 0.01040 0.15150 0.54430 34 O 0.03051 -0.02326 -0.10976 35 O -0.02441 -0.01953 -0.08437 36 O -0.01573 0.00931 -0.02142 37 O -0.00001 0.00710 -0.05711 38 O -0.01841 0.00662 0.01472 39 O -0.01016 -0.00028 0.00852 40 O -0.02060 0.00000 -0.00668 41 O -0.00260 -0.00202 -0.02518 42 O -0.01274 -0.02041 0.00213 43 O -0.00046 -0.01083 1.46163 44 O -0.00056 -0.00717 1.40919 45 O -0.00147 -0.00034 1.41400 46 Ru 0.00034 -0.00331 1.65843 47 Ru 0.00343 0.06853 -2.42616 48 Ru 0.01543 0.05775 -0.06021 49 Ru -0.01265 -0.03123 -0.18550 50 Ru -0.01024 0.00333 -0.01019 51 Ru -0.00821 -0.00063 0.00275 52 Ru -0.02133 0.03142 -0.00726 53 Ru -0.02924 0.01116 -0.00248 54 Ru 0.00002 -0.00031 1.62944 55 Ru 0.00554 -0.01991 -2.34444 56 Ru 0.00789 -0.13296 0.09668 57 Ru -0.00707 -0.03263 -0.26474 58 Ru -0.00974 -0.00019 0.02159 59 Ru 0.00340 -0.00143 -0.01854 60 Ru 0.00344 0.01655 0.01764 61 Ru 0.00023 0.00498 1.64666 62 Ru 0.00500 -0.02499 -2.39528 63 Ru 0.01094 0.23486 0.27578 64 Ru -0.01247 0.02201 -0.20642 65 Ru -0.00520 -0.00005 -0.01376 66 Ru -0.00497 -0.00225 -0.00883 67 O -0.02470 -0.00501 -0.01958 68 O -0.04789 0.00166 -0.01821 69 Ti -0.02046 0.00392 0.01568 70 Ti -0.00168 0.01714 -0.01418 71 Ti 0.03151 0.00326 -0.02012 72 O -0.02428 0.04036 -0.03725 73 O -0.00117 0.00074 0.03009 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 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 3.209512 0.018836 20.135703 ( 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 0.028306 0.089373 23.444129 ( 0.0000, 0.0000, 0.0000) 9 O 3.211446 0.038869 22.805933 ( 0.0000, 0.0000, 0.0000) 10 O 1.247725 1.563822 21.442911 ( 0.0000, 0.0000, 0.0000) 11 O 5.183082 1.560153 21.461760 ( 0.0000, 0.0000, 0.0000) 12 O 0.020512 0.131453 26.032370 ( 0.0000, 0.0000, 0.0000) 13 O 4.463278 1.608739 24.796318 ( 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 3.207846 3.082353 20.167506 ( 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 0.035008 3.181047 23.409149 ( 0.0000, 0.0000, 0.0000) 23 O 3.217722 3.117874 22.538689 ( 0.0000, 0.0000, 0.0000) 24 O 1.258370 4.669899 21.378693 ( 0.0000, 0.0000, 0.0000) 25 O 5.164299 4.671301 21.398369 ( 0.0000, 0.0000, 0.0000) 26 O 0.017946 3.246990 25.738912 ( 0.0000, 0.0000, 0.0000) 27 O 4.440815 4.867458 24.821066 ( 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 3.206696 6.251438 20.167610 ( 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 0.029774 6.128465 23.367640 ( 0.0000, 0.0000, 0.0000) 37 O 3.206678 6.228326 22.624867 ( 0.0000, 0.0000, 0.0000) 38 O 1.260240 7.793510 21.444715 ( 0.0000, 0.0000, 0.0000) 39 O 5.163688 7.796939 21.460288 ( 0.0000, 0.0000, 0.0000) 40 O 0.020034 6.288880 25.988430 ( 0.0000, 0.0000, 0.0000) 41 O 4.476703 7.794128 24.740463 ( 0.0000, 0.0000, 0.0000) 42 O 1.972335 7.803767 24.762694 ( 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 0.016391 0.013312 21.481005 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.215946 1.528313 21.477909 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231172 0.094760 24.979129 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.037087 1.625140 24.713129 ( 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 0.017287 3.122433 21.456549 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.211158 4.640863 21.374565 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.026214 4.835628 24.775706 ( 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 0.014974 6.222556 21.445516 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.212854 7.861570 21.436209 ( 0.0000, 0.0000, 0.0000) 67 O 3.259768 -0.058311 26.652678 ( 0.0000, 0.0000, 0.0000) 68 O 2.004730 1.615037 24.821486 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200525 6.306019 24.470041 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.267484 3.261233 25.284137 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.018216 7.954728 25.069413 ( 0.0000, 0.0000, 0.0000) 72 O 3.284491 3.204471 26.919002 ( 0.0000, 0.0000, 0.0000) 73 O 2.017078 4.848086 24.856371 ( 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 22:41:53 -2.27 +inf -538.085136 4 1 iter: 2 22:42:53 -1.86 -2.31 -569.942935 35 1 iter: 3 22:43:53 -2.16 -1.43 -538.019822 4 1 iter: 4 22:44:54 -2.63 -2.38 -537.725593 4 1 iter: 5 22:45:54 -3.32 -2.78 -537.693743 3 1 iter: 6 22:46:55 -3.65 -3.21 -537.689549 3 1 iter: 7 22:47:55 -4.27 -3.38 -537.686875 3 1 iter: 8 22:48:55 -4.52 -3.49 -537.685429 3 1 iter: 9 22:49:55 -4.79 -3.45 -537.685079 2 1 iter: 10 22:50:57 -4.91 -3.50 -537.684869 2 1 iter: 11 22:51:57 -5.19 -3.74 -537.684698 2 1 iter: 12 22:52:57 -5.24 -3.59 -537.685340 2 1 iter: 13 22:53:59 -5.33 -3.70 -537.685432 3 1 iter: 14 22:54:59 -5.86 -3.70 -537.684895 3 1 iter: 15 22:55:59 -6.12 -3.94 -537.684642 2 1 iter: 16 22:57:00 -6.40 -4.23 -537.684790 2 1 iter: 17 22:58:00 -6.56 -4.10 -537.684580 2 1 iter: 18 22:59:00 -6.83 -4.36 -537.684614 2 1 iter: 19 23:00:02 -6.81 -4.44 -537.684655 2 1 iter: 20 23:01:02 -6.64 -4.40 -537.684585 2 1 iter: 21 23:02:01 -6.80 -4.61 -537.684522 2 1 iter: 22 23:03:03 -6.98 -4.44 -537.684598 2 1 iter: 23 23:04:03 -7.29 -4.88 -537.684568 2 1 iter: 24 23:05:03 -7.49 -4.79 -537.684561 2 1 Converged after 24 iterations. Dipole moment: (-73.010424, -65.060186, -0.512614) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +419.953544 Potential: -585.745326 External: +0.000000 XC: -396.170931 Entropy (-ST): -1.587593 Local: +25.071948 -------------------------- Free energy: -538.478358 Extrapolated: -537.684561 Dipole-layer corrected work functions: 5.686121, 7.241349 eV Fermi level: -6.46373 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57081 0.49649 0 335 -6.49052 0.37771 0 336 -6.42578 0.27082 0 337 -6.39938 0.22963 1 334 -6.57475 0.50144 1 335 -6.49524 0.38541 1 336 -6.46271 0.33162 1 337 -6.42993 0.27753 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00098 0.02902 -0.36999 1 O -0.00447 -0.02672 0.53760 2 O -0.45253 -0.00620 -0.65691 3 O 0.45198 -0.00584 -0.65817 4 O 0.01793 0.01349 -0.01475 5 O 0.02181 0.02073 0.72932 6 O 0.02207 0.02287 -0.09895 7 O -0.01457 0.02101 -0.07703 8 O 0.05518 -0.01999 -0.01439 9 O -0.01153 -0.02541 -0.00953 10 O -0.02276 0.01000 -0.00672 11 O -0.00377 0.00412 -0.00589 12 O 0.00095 -0.00324 -0.00804 13 O -0.01709 0.00555 -0.01684 14 O 0.00111 0.00675 -0.30790 15 O -0.00223 0.01487 0.52627 16 O -0.45409 0.00678 -0.65269 17 O 0.45298 0.00664 -0.65385 18 O 0.00671 -0.01928 0.01135 19 O 0.00795 -0.04215 0.39229 20 O -0.06206 0.02066 0.00258 21 O 0.06784 0.02075 0.02123 22 O -0.02084 -0.00119 0.00884 23 O -0.00824 0.00811 0.01081 24 O 0.01002 -0.01421 0.01905 25 O -0.02085 -0.01230 -0.00502 26 O 0.03413 -0.01381 -0.00231 27 O 0.06022 0.03911 -0.04504 28 O 0.00108 -0.01046 -0.35871 29 O -0.00319 -0.03668 0.42986 30 O -0.45039 -0.00083 -0.66841 31 O 0.44927 -0.00117 -0.66980 32 O 0.00848 -0.01217 -0.02430 33 O 0.00960 0.15829 0.52619 34 O 0.02936 -0.02124 -0.10872 35 O -0.02424 -0.01850 -0.08549 36 O -0.00231 -0.00142 0.01827 37 O -0.00827 0.00072 0.10519 38 O -0.01051 0.00433 0.02494 39 O 0.02989 0.00079 -0.00543 40 O 0.03182 -0.01805 0.03365 41 O -0.03383 -0.03400 -0.02820 42 O -0.01088 -0.01096 -0.00262 43 O -0.00046 -0.01129 1.45756 44 O -0.00027 -0.00687 1.40597 45 O -0.00150 -0.00040 1.41035 46 Ru 0.00038 -0.00327 1.65707 47 Ru 0.00295 0.06823 -2.42744 48 Ru 0.01182 0.05505 -0.05208 49 Ru -0.01064 -0.02655 -0.18619 50 Ru 0.00728 0.01391 -0.00776 51 Ru -0.01098 -0.00977 -0.00114 52 Ru 0.01732 -0.06053 -0.00642 53 Ru -0.00854 -0.04138 -0.03567 54 Ru -0.00017 0.00019 1.62761 55 Ru 0.00495 -0.01944 -2.34626 56 Ru 0.00528 -0.12963 0.08317 57 Ru -0.00697 -0.04142 -0.26540 58 Ru -0.02193 -0.00695 -0.02938 59 Ru -0.00939 0.02452 -0.02478 60 Ru 0.00965 0.03503 0.00222 61 Ru 0.00021 0.00461 1.64524 62 Ru 0.00479 -0.02604 -2.39679 63 Ru 0.00897 0.23677 0.26918 64 Ru -0.00983 0.02148 -0.21281 65 Ru -0.01898 0.00539 0.00215 66 Ru -0.00920 0.00258 -0.01466 67 O -0.02913 0.02220 -0.01437 68 O 0.00957 0.05619 -0.02021 69 Ti 0.08058 0.00861 -0.12800 70 Ti -0.06531 0.07637 0.07491 71 Ti -0.09285 0.00868 -0.00059 72 O 0.01704 -0.02920 -0.05162 73 O -0.11487 0.02150 -0.00869 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.210822 0.018711 20.135215 ( 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 0.030865 0.088178 23.444209 ( 0.0000, 0.0000, 0.0000) 9 O 3.211998 0.038305 22.806264 ( 0.0000, 0.0000, 0.0000) 10 O 1.248096 1.563326 21.443679 ( 0.0000, 0.0000, 0.0000) 11 O 5.183582 1.559058 21.461845 ( 0.0000, 0.0000, 0.0000) 12 O 0.022708 0.132100 26.034003 ( 0.0000, 0.0000, 0.0000) 13 O 4.465304 1.610684 24.797523 ( 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 3.208122 3.081193 20.168167 ( 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 0.035082 3.179928 23.409098 ( 0.0000, 0.0000, 0.0000) 23 O 3.216997 3.117184 22.538681 ( 0.0000, 0.0000, 0.0000) 24 O 1.258698 4.668646 21.379239 ( 0.0000, 0.0000, 0.0000) 25 O 5.163704 4.669893 21.398186 ( 0.0000, 0.0000, 0.0000) 26 O 0.024396 3.246207 25.738869 ( 0.0000, 0.0000, 0.0000) 27 O 4.443479 4.869519 24.820014 ( 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 3.207135 6.250739 20.167551 ( 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 0.031025 6.126771 23.368383 ( 0.0000, 0.0000, 0.0000) 37 O 3.207248 6.228323 22.627140 ( 0.0000, 0.0000, 0.0000) 38 O 1.261166 7.792580 21.445764 ( 0.0000, 0.0000, 0.0000) 39 O 5.165703 7.796250 21.460677 ( 0.0000, 0.0000, 0.0000) 40 O 0.024722 6.289685 25.989895 ( 0.0000, 0.0000, 0.0000) 41 O 4.477093 7.793167 24.740634 ( 0.0000, 0.0000, 0.0000) 42 O 1.973198 7.804747 24.761526 ( 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 0.017939 0.012720 21.481143 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216395 1.527196 21.478731 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.233510 0.094454 24.980915 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.039764 1.624309 24.712289 ( 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 0.016900 3.121453 21.455754 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210896 4.640389 21.374717 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.028498 4.836203 24.776574 ( 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 0.015231 6.221514 21.446188 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213882 7.861536 21.436201 ( 0.0000, 0.0000, 0.0000) 67 O 3.260346 -0.057077 26.654272 ( 0.0000, 0.0000, 0.0000) 68 O 2.008897 1.617141 24.822394 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.203816 6.307007 24.467927 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.264870 3.265646 25.290969 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.017157 7.955413 25.071079 ( 0.0000, 0.0000, 0.0000) 72 O 3.288607 3.199388 26.924134 ( 0.0000, 0.0000, 0.0000) 73 O 2.015992 4.850153 24.858051 ( 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 23:07:20 -2.94 +inf -537.861961 2 1 iter: 2 23:08:20 -2.29 -2.48 -553.287549 4 1 iter: 3 23:09:18 -2.54 -1.53 -537.788066 3 1 iter: 4 23:10:13 -3.18 -2.60 -537.695327 3 1 iter: 5 23:11:09 -3.60 -3.17 -537.689693 3 1 iter: 6 23:12:05 -4.14 -3.58 -537.689225 3 1 iter: 7 23:13:00 -4.63 -3.64 -537.688157 3 1 iter: 8 23:13:55 -4.87 -3.79 -537.686906 2 1 iter: 9 23:14:51 -5.20 -3.95 -537.686763 2 1 iter: 10 23:15:46 -5.45 -4.05 -537.686645 2 1 iter: 11 23:16:42 -5.66 -4.15 -537.686616 2 1 iter: 12 23:17:37 -5.94 -4.25 -537.686632 2 1 iter: 13 23:18:32 -6.23 -4.27 -537.686457 2 1 iter: 14 23:19:28 -6.44 -3.79 -537.686433 2 1 iter: 15 23:20:24 -6.72 -4.31 -537.686433 2 1 iter: 16 23:21:19 -7.07 -4.39 -537.686450 2 1 iter: 17 23:22:14 -7.23 -4.48 -537.686496 2 1 iter: 18 23:23:10 -7.32 -4.76 -537.686529 2 1 iter: 19 23:24:06 -7.44 -4.87 -537.686487 2 1 Converged after 19 iterations. Dipole moment: (-74.087508, -65.036583, -0.511556) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +419.741837 Potential: -585.581849 External: +0.000000 XC: -396.134014 Entropy (-ST): -1.587235 Local: +25.081157 -------------------------- Free energy: -538.480104 Extrapolated: -537.686487 Dipole-layer corrected work functions: 5.686169, 7.238187 eV Fermi level: -6.46218 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56894 0.49610 0 335 -6.48856 0.37705 0 336 -6.42390 0.27031 0 337 -6.39818 0.23017 1 334 -6.57308 0.50130 1 335 -6.49343 0.38501 1 336 -6.46101 0.33138 1 337 -6.42833 0.27745 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00083 0.02849 -0.37017 1 O -0.00533 -0.02690 0.53743 2 O -0.45301 -0.00642 -0.65689 3 O 0.45245 -0.00594 -0.65817 4 O 0.00944 0.00610 -0.00523 5 O 0.02545 0.01968 0.73100 6 O 0.02292 0.02373 -0.10039 7 O -0.01488 0.02071 -0.07702 8 O 0.02404 -0.01005 -0.00711 9 O -0.00939 -0.02066 -0.00435 10 O -0.01655 0.01240 -0.01136 11 O -0.00474 0.00353 -0.00658 12 O -0.01265 -0.00361 -0.01630 13 O -0.02985 -0.01274 -0.01824 14 O 0.00109 0.00633 -0.30844 15 O -0.00253 0.01411 0.52716 16 O -0.45462 0.00662 -0.65275 17 O 0.45344 0.00644 -0.65398 18 O 0.00477 -0.01070 0.00204 19 O 0.00787 -0.04534 0.38685 20 O -0.06213 0.01945 0.00214 21 O 0.06809 0.01973 0.02164 22 O -0.01167 0.01166 0.00179 23 O -0.00439 0.00950 0.00554 24 O -0.00031 -0.00534 0.01246 25 O -0.00906 0.00094 -0.00298 26 O -0.01444 0.00810 -0.00121 27 O 0.01789 0.00341 -0.01777 28 O 0.00116 -0.01052 -0.35814 29 O -0.00343 -0.03644 0.42951 30 O -0.45083 -0.00048 -0.66851 31 O 0.44975 -0.00089 -0.66997 32 O 0.00465 -0.00292 -0.01637 33 O 0.00994 0.15611 0.53402 34 O 0.03014 -0.02238 -0.10964 35 O -0.02438 -0.01863 -0.08512 36 O -0.00943 0.00942 0.00472 37 O -0.00699 0.00159 0.02122 38 O -0.01003 0.00319 0.01695 39 O 0.00231 0.00220 -0.00123 40 O 0.00479 -0.01164 0.02151 41 O -0.01746 -0.01021 -0.02418 42 O -0.01383 -0.01075 0.00796 43 O -0.00048 -0.01080 1.45824 44 O -0.00038 -0.00749 1.40634 45 O -0.00151 -0.00016 1.41111 46 Ru 0.00034 -0.00301 1.65709 47 Ru 0.00317 0.06820 -2.42933 48 Ru 0.01452 0.05653 -0.05790 49 Ru -0.01162 -0.02785 -0.18715 50 Ru -0.00118 0.00685 -0.00624 51 Ru -0.01017 -0.00153 -0.00022 52 Ru -0.00324 -0.01466 -0.01682 53 Ru -0.01232 -0.01232 -0.01731 54 Ru -0.00005 -0.00050 1.62779 55 Ru 0.00518 -0.01990 -2.34722 56 Ru 0.00648 -0.13125 0.08926 57 Ru -0.00698 -0.03857 -0.26619 58 Ru -0.01412 -0.00068 -0.00460 59 Ru -0.00597 0.00707 -0.01584 60 Ru -0.00442 0.01350 0.00840 61 Ru 0.00020 0.00496 1.64519 62 Ru 0.00493 -0.02508 -2.39819 63 Ru 0.00981 0.23600 0.26932 64 Ru -0.01097 0.02193 -0.21158 65 Ru -0.01009 -0.00226 -0.00282 66 Ru -0.00458 0.00040 -0.01220 67 O -0.02740 0.00425 -0.01691 68 O -0.01235 0.02051 -0.01743 69 Ti 0.02659 0.00520 -0.05032 70 Ti -0.02127 0.02122 -0.01436 71 Ti -0.03030 0.00800 -0.00719 72 O -0.01595 0.02577 0.01048 73 O -0.04535 0.01949 -0.00477 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.210956 0.018880 20.135247 ( 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 0.030798 0.088015 23.443748 ( 0.0000, 0.0000, 0.0000) 9 O 3.211649 0.038042 22.805857 ( 0.0000, 0.0000, 0.0000) 10 O 1.247745 1.563707 21.443550 ( 0.0000, 0.0000, 0.0000) 11 O 5.183353 1.559408 21.461376 ( 0.0000, 0.0000, 0.0000) 12 O 0.021931 0.131705 26.033458 ( 0.0000, 0.0000, 0.0000) 13 O 4.464446 1.609688 24.797022 ( 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 3.208095 3.081324 20.168096 ( 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 0.034385 3.180031 23.408923 ( 0.0000, 0.0000, 0.0000) 23 O 3.217019 3.117486 22.538914 ( 0.0000, 0.0000, 0.0000) 24 O 1.258493 4.668849 21.379577 ( 0.0000, 0.0000, 0.0000) 25 O 5.163500 4.670108 21.398017 ( 0.0000, 0.0000, 0.0000) 26 O 0.023820 3.246084 25.738354 ( 0.0000, 0.0000, 0.0000) 27 O 4.442940 4.869545 24.818492 ( 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 3.207053 6.250670 20.167210 ( 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 0.029955 6.127221 23.368154 ( 0.0000, 0.0000, 0.0000) 37 O 3.206986 6.228439 22.626942 ( 0.0000, 0.0000, 0.0000) 38 O 1.260791 7.792792 21.446028 ( 0.0000, 0.0000, 0.0000) 39 O 5.165405 7.796438 21.460384 ( 0.0000, 0.0000, 0.0000) 40 O 0.024078 6.289493 25.989776 ( 0.0000, 0.0000, 0.0000) 41 O 4.476087 7.792812 24.739725 ( 0.0000, 0.0000, 0.0000) 42 O 1.972226 7.804491 24.761250 ( 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 0.017680 0.012970 21.480718 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216148 1.527468 21.478628 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.232972 0.094178 24.980902 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.039097 1.623916 24.711805 ( 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 0.016612 3.121659 21.455730 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210755 4.640645 21.374452 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.027604 4.836309 24.776331 ( 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 0.014830 6.221732 21.445975 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213592 7.861471 21.435975 ( 0.0000, 0.0000, 0.0000) 67 O 3.259934 -0.057269 26.654255 ( 0.0000, 0.0000, 0.0000) 68 O 2.008335 1.617112 24.821690 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.203332 6.307075 24.467244 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.263951 3.266462 25.289241 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.016454 7.955259 25.070468 ( 0.0000, 0.0000, 0.0000) 72 O 3.287220 3.200362 26.922536 ( 0.0000, 0.0000, 0.0000) 73 O 2.014625 4.850390 24.858038 ( 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 23:26:11 -3.75 +inf -537.974685 3 1 iter: 2 23:27:06 -2.11 -2.38 -562.506278 4 1 iter: 3 23:28:02 -2.39 -1.47 -537.844789 4 1 iter: 4 23:28:57 -2.98 -2.51 -537.698565 3 1 iter: 5 23:29:53 -3.49 -3.10 -537.690383 3 1 iter: 6 23:30:48 -3.94 -3.63 -537.689555 3 1 iter: 7 23:31:43 -4.43 -3.87 -537.688455 2 1 iter: 8 23:32:39 -4.90 -3.99 -537.687467 2 1 iter: 9 23:33:35 -5.18 -3.79 -537.687202 2 1 iter: 10 23:34:28 -5.46 -4.12 -537.687287 2 1 iter: 11 23:35:21 -5.78 -4.30 -537.687218 2 1 iter: 12 23:36:15 -6.09 -4.39 -537.687113 2 1 iter: 13 23:37:08 -6.27 -4.36 -537.687121 2 1 iter: 14 23:38:08 -6.60 -4.49 -537.686941 2 1 iter: 15 23:39:09 -6.71 -4.26 -537.686987 2 1 iter: 16 23:40:08 -7.06 -4.74 -537.686925 2 1 iter: 17 23:41:08 -7.20 -4.75 -537.686966 2 1 iter: 18 23:42:09 -7.51 -4.84 -537.686935 2 1 Converged after 18 iterations. Dipole moment: (-73.777388, -65.003030, -0.512049) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +419.824273 Potential: -585.641996 External: +0.000000 XC: -396.151400 Entropy (-ST): -1.587187 Local: +25.075782 -------------------------- Free energy: -538.480529 Extrapolated: -537.686935 Dipole-layer corrected work functions: 5.685417, 7.238928 eV Fermi level: -6.46217 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56925 0.49650 0 335 -6.48887 0.37757 0 336 -6.42374 0.27006 0 337 -6.39815 0.23013 1 334 -6.57331 0.50159 1 335 -6.49373 0.38549 1 336 -6.46126 0.33180 1 337 -6.42826 0.27734 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00081 0.02871 -0.36948 1 O -0.00549 -0.02701 0.53639 2 O -0.45319 -0.00636 -0.65605 3 O 0.45265 -0.00588 -0.65733 4 O 0.00778 0.00749 -0.00528 5 O 0.02528 0.02025 0.72895 6 O 0.02267 0.02382 -0.10042 7 O -0.01469 0.02062 -0.07677 8 O 0.02257 -0.00882 -0.00677 9 O -0.00998 -0.01680 -0.01001 10 O -0.01776 0.01004 -0.01080 11 O -0.00298 0.00232 -0.00285 12 O -0.00976 -0.00477 -0.01454 13 O -0.02104 -0.00387 -0.01673 14 O 0.00112 0.00655 -0.30797 15 O -0.00254 0.01435 0.52631 16 O -0.45478 0.00676 -0.65193 17 O 0.45363 0.00657 -0.65314 18 O 0.00360 -0.00959 0.00499 19 O 0.00801 -0.04352 0.38688 20 O -0.06207 0.01949 0.00206 21 O 0.06797 0.01969 0.02158 22 O -0.01479 0.00577 0.00076 23 O -0.00590 0.00866 0.00109 24 O 0.00048 -0.00483 0.01121 25 O -0.00970 -0.00102 -0.00524 26 O -0.01458 0.00416 -0.00113 27 O 0.01467 0.00348 -0.01286 28 O 0.00116 -0.01054 -0.35771 29 O -0.00344 -0.03661 0.42813 30 O -0.45096 -0.00066 -0.66767 31 O 0.44988 -0.00107 -0.66914 32 O 0.00346 -0.00186 -0.01307 33 O 0.01007 0.15648 0.53231 34 O 0.03005 -0.02225 -0.10944 35 O -0.02429 -0.01827 -0.08465 36 O -0.00851 0.00468 0.00939 37 O -0.00761 -0.00030 0.01984 38 O -0.00827 0.00386 0.01483 39 O 0.00405 0.00167 -0.00389 40 O 0.00440 -0.00985 0.02228 41 O -0.01899 -0.01270 -0.01767 42 O -0.01296 -0.00867 0.00804 43 O -0.00049 -0.01099 1.46242 44 O -0.00034 -0.00706 1.41053 45 O -0.00154 -0.00041 1.41523 46 Ru 0.00033 -0.00319 1.65854 47 Ru 0.00314 0.06803 -2.42520 48 Ru 0.01553 0.05682 -0.05576 49 Ru -0.01153 -0.02754 -0.18756 50 Ru -0.00140 0.00532 -0.00261 51 Ru -0.01056 -0.00349 0.00470 52 Ru -0.01470 -0.01392 -0.01618 53 Ru -0.01262 -0.00050 -0.01633 54 Ru -0.00006 -0.00011 1.62934 55 Ru 0.00512 -0.01959 -2.34382 56 Ru 0.00654 -0.13089 0.08940 57 Ru -0.00685 -0.03891 -0.26628 58 Ru -0.01354 0.00109 -0.00582 59 Ru -0.00832 -0.00064 -0.01063 60 Ru 0.00538 0.01105 0.00350 61 Ru 0.00020 0.00477 1.64676 62 Ru 0.00496 -0.02524 -2.39469 63 Ru 0.00998 0.23536 0.26713 64 Ru -0.01091 0.02116 -0.21237 65 Ru -0.00698 -0.00118 0.00133 66 Ru -0.00701 0.00823 -0.01041 67 O -0.02887 0.00715 -0.01727 68 O -0.00770 0.01680 -0.01738 69 Ti 0.02406 0.00552 -0.04378 70 Ti -0.02344 0.00551 -0.00482 71 Ti -0.02583 0.00426 -0.00426 72 O -0.00609 0.01208 0.00397 73 O -0.03974 0.02182 -0.00651 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 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 3.211047 0.019555 20.135694 ( 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 0.030450 0.087731 23.441398 ( 0.0000, 0.0000, 0.0000) 9 O 3.209786 0.036709 22.802724 ( 0.0000, 0.0000, 0.0000) 10 O 1.245480 1.565280 21.442634 ( 0.0000, 0.0000, 0.0000) 11 O 5.182286 1.561272 21.459337 ( 0.0000, 0.0000, 0.0000) 12 O 0.018821 0.130691 26.030766 ( 0.0000, 0.0000, 0.0000) 13 O 4.460887 1.605909 24.794860 ( 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 3.207854 3.081933 20.168288 ( 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 0.031917 3.180900 23.407917 ( 0.0000, 0.0000, 0.0000) 23 O 3.216546 3.119040 22.540394 ( 0.0000, 0.0000, 0.0000) 24 O 1.258137 4.669695 21.381128 ( 0.0000, 0.0000, 0.0000) 25 O 5.162377 4.670938 21.397297 ( 0.0000, 0.0000, 0.0000) 26 O 0.020940 3.245876 25.736363 ( 0.0000, 0.0000, 0.0000) 27 O 4.441067 4.868785 24.810949 ( 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 3.206641 6.250134 20.165697 ( 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 0.026084 6.128622 23.368175 ( 0.0000, 0.0000, 0.0000) 37 O 3.205193 6.228048 22.627792 ( 0.0000, 0.0000, 0.0000) 38 O 1.258871 7.793726 21.447817 ( 0.0000, 0.0000, 0.0000) 39 O 5.164102 7.796903 21.459027 ( 0.0000, 0.0000, 0.0000) 40 O 0.020573 6.289376 25.990462 ( 0.0000, 0.0000, 0.0000) 41 O 4.471092 7.791061 24.735449 ( 0.0000, 0.0000, 0.0000) 42 O 1.967565 7.803343 24.759326 ( 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 0.016224 0.014070 21.478877 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.214581 1.529021 21.478292 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229850 0.092515 24.979407 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.036122 1.623375 24.708811 ( 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 0.015328 3.122849 21.455213 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210039 4.641413 21.373850 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.024853 4.837511 24.776273 ( 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 0.013212 6.222513 21.445719 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211771 7.860918 21.434994 ( 0.0000, 0.0000, 0.0000) 67 O 3.255147 -0.057390 26.652779 ( 0.0000, 0.0000, 0.0000) 68 O 2.006318 1.617831 24.817025 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.203025 6.306714 24.464387 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.258884 3.269008 25.283827 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.013634 7.955540 25.067917 ( 0.0000, 0.0000, 0.0000) 72 O 3.282206 3.203166 26.917381 ( 0.0000, 0.0000, 0.0000) 73 O 2.007966 4.852497 24.861229 ( 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 23:44:25 -2.80 +inf -537.777166 3 1 iter: 2 23:45:26 -2.50 -2.64 -545.589523 3 1 iter: 3 23:46:26 -2.77 -1.64 -537.730415 4 1 iter: 4 23:47:26 -3.30 -2.80 -537.690919 3 1 iter: 5 23:48:27 -3.91 -3.57 -537.690057 3 1 iter: 6 23:49:27 -4.48 -3.64 -537.689944 3 1 iter: 7 23:50:27 -5.01 -3.57 -537.688787 3 1 iter: 8 23:51:28 -5.26 -3.73 -537.688037 3 1 iter: 9 23:52:28 -5.39 -3.80 -537.688816 3 1 iter: 10 23:53:28 -5.71 -3.67 -537.687827 3 1 iter: 11 23:54:29 -5.80 -3.94 -537.687753 3 1 iter: 12 23:55:30 -5.88 -4.08 -537.687822 2 1 iter: 13 23:56:29 -6.12 -4.16 -537.687772 2 1 iter: 14 23:57:30 -6.46 -4.28 -537.687682 2 1 iter: 15 23:58:30 -6.83 -4.44 -537.687810 2 1 iter: 16 23:59:30 -7.17 -4.35 -537.687688 2 1 iter: 17 00:00:31 -7.36 -4.49 -537.687708 2 1 iter: 18 00:01:32 -7.51 -4.55 -537.687741 2 1 Converged after 18 iterations. Dipole moment: (-72.483316, -64.902855, -0.512028) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +420.339068 Potential: -586.052947 External: +0.000000 XC: -396.238575 Entropy (-ST): -1.587377 Local: +25.058401 -------------------------- Free energy: -538.481430 Extrapolated: -537.687741 Dipole-layer corrected work functions: 5.685378, 7.238827 eV Fermi level: -6.46210 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56956 0.49697 0 335 -6.49011 0.37971 0 336 -6.42313 0.26920 0 337 -6.39779 0.22969 1 334 -6.57345 0.50185 1 335 -6.49451 0.38687 1 336 -6.46156 0.33243 1 337 -6.42792 0.27691 Gap: 0.028 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00075 0.02921 -0.36800 1 O -0.00590 -0.02671 0.53662 2 O -0.45305 -0.00638 -0.65582 3 O 0.45262 -0.00593 -0.65707 4 O -0.00411 0.00483 -0.00657 5 O 0.02361 0.02203 0.71701 6 O 0.02192 0.02396 -0.09944 7 O -0.01399 0.02029 -0.07559 8 O 0.00401 -0.00665 0.00365 9 O -0.00617 0.00706 0.00557 10 O -0.00695 -0.00047 -0.00953 11 O -0.00556 -0.01393 0.01446 12 O 0.00258 0.00011 -0.00232 13 O 0.00405 0.06306 -0.00299 14 O 0.00106 0.00761 -0.30684 15 O -0.00255 0.01381 0.52586 16 O -0.45467 0.00681 -0.65200 17 O 0.45367 0.00655 -0.65313 18 O -0.00189 -0.00804 0.00055 19 O 0.00780 -0.03478 0.38009 20 O -0.06083 0.01862 0.00127 21 O 0.06658 0.01861 0.02024 22 O -0.01115 0.00067 -0.00250 23 O -0.01013 -0.00000 -0.01980 24 O -0.00694 0.00032 -0.00012 25 O -0.00721 0.00011 -0.01122 26 O -0.02176 -0.00923 0.00227 27 O -0.02221 -0.01968 0.04600 28 O 0.00108 -0.01006 -0.35659 29 O -0.00348 -0.03665 0.42667 30 O -0.45077 -0.00060 -0.66751 31 O 0.44976 -0.00100 -0.66894 32 O -0.00303 0.01476 0.01079 33 O 0.01115 0.15835 0.53371 34 O 0.02971 -0.02084 -0.10866 35 O -0.02390 -0.01626 -0.08311 36 O 0.00419 -0.00330 0.01320 37 O -0.00790 -0.00129 -0.05275 38 O 0.00491 0.00124 -0.00430 39 O -0.00424 0.00240 -0.00519 40 O -0.01562 0.00208 0.01275 41 O 0.01440 0.00716 0.03256 42 O -0.00288 -0.00725 0.01145 43 O -0.00053 -0.01062 1.46013 44 O -0.00018 -0.00711 1.40947 45 O -0.00157 -0.00069 1.41454 46 Ru 0.00025 -0.00317 1.65817 47 Ru 0.00292 0.06693 -2.42378 48 Ru 0.01753 0.05710 -0.04865 49 Ru -0.01051 -0.02789 -0.19149 50 Ru -0.00852 -0.00411 0.00525 51 Ru -0.00985 0.00057 0.00595 52 Ru -0.04717 0.00718 -0.02665 53 Ru -0.01524 0.02429 -0.00319 54 Ru -0.00016 -0.00007 1.62913 55 Ru 0.00475 -0.01942 -2.34283 56 Ru 0.00673 -0.12854 0.09133 57 Ru -0.00631 -0.04061 -0.26741 58 Ru -0.01189 0.01139 -0.00367 59 Ru -0.01286 -0.01214 -0.00001 60 Ru -0.00129 -0.00573 -0.00184 61 Ru 0.00018 0.00477 1.64681 62 Ru 0.00491 -0.02420 -2.39399 63 Ru 0.01036 0.23280 0.25418 64 Ru -0.01032 0.01939 -0.21532 65 Ru 0.00106 -0.00635 0.00699 66 Ru -0.00307 0.00286 -0.01573 67 O -0.02767 0.02009 -0.01071 68 O -0.01209 -0.01724 -0.01459 69 Ti -0.02613 0.00145 0.03504 70 Ti -0.01679 -0.03380 0.01368 71 Ti -0.01303 -0.02352 0.00474 72 O 0.02519 -0.00837 -0.03006 73 O 0.07981 0.02996 -0.06325 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O ORu O TiTiO 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 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 3.211000 0.019778 20.135474 ( 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 0.030800 0.087539 23.442007 ( 0.0000, 0.0000, 0.0000) 9 O 3.209806 0.036810 22.803522 ( 0.0000, 0.0000, 0.0000) 10 O 1.245620 1.565305 21.442459 ( 0.0000, 0.0000, 0.0000) 11 O 5.182323 1.560985 21.459974 ( 0.0000, 0.0000, 0.0000) 12 O 0.018579 0.130713 26.030863 ( 0.0000, 0.0000, 0.0000) 13 O 4.460833 1.606816 24.794540 ( 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 3.208012 3.081774 20.168186 ( 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 0.032071 3.180925 23.408252 ( 0.0000, 0.0000, 0.0000) 23 O 3.216636 3.119084 22.539924 ( 0.0000, 0.0000, 0.0000) 24 O 1.258043 4.669687 21.380986 ( 0.0000, 0.0000, 0.0000) 25 O 5.162546 4.671052 21.397471 ( 0.0000, 0.0000, 0.0000) 26 O 0.019591 3.245913 25.736812 ( 0.0000, 0.0000, 0.0000) 27 O 4.441045 4.868788 24.813609 ( 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 3.206815 6.250517 20.165770 ( 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 0.026788 6.128862 23.368263 ( 0.0000, 0.0000, 0.0000) 37 O 3.205471 6.228479 22.626732 ( 0.0000, 0.0000, 0.0000) 38 O 1.259090 7.793826 21.447420 ( 0.0000, 0.0000, 0.0000) 39 O 5.164155 7.797086 21.459226 ( 0.0000, 0.0000, 0.0000) 40 O 0.021124 6.288694 25.990651 ( 0.0000, 0.0000, 0.0000) 41 O 4.472055 7.791214 24.736401 ( 0.0000, 0.0000, 0.0000) 42 O 1.968340 7.803117 24.760999 ( 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 0.016245 0.014054 21.479365 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.214622 1.528898 21.478408 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229481 0.092648 24.979049 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.035769 1.623611 24.709448 ( 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 0.015326 3.122892 21.455436 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210007 4.641388 21.373602 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.024911 4.837147 24.775965 ( 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 0.013408 6.222590 21.445729 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211922 7.861359 21.434759 ( 0.0000, 0.0000, 0.0000) 67 O 3.256274 -0.057226 26.652619 ( 0.0000, 0.0000, 0.0000) 68 O 2.005403 1.617292 24.817884 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.202239 6.306664 24.464583 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.260233 3.267294 25.283325 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.013619 7.954862 25.068452 ( 0.0000, 0.0000, 0.0000) 72 O 3.282568 3.204411 26.916762 ( 0.0000, 0.0000, 0.0000) 73 O 2.009542 4.851283 24.857262 ( 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 00:03:47 -3.91 +inf -537.691213 3 1 iter: 2 00:04:48 -4.21 -3.43 -537.715724 3 1 iter: 3 00:05:48 -4.39 -2.87 -537.717869 3 1 iter: 4 00:06:48 -4.79 -2.90 -537.688369 3 1 iter: 5 00:07:49 -5.48 -4.17 -537.688149 2 1 iter: 6 00:08:48 -5.85 -4.28 -537.687992 2 1 iter: 7 00:09:49 -6.10 -4.36 -537.687950 2 1 iter: 8 00:10:50 -6.46 -4.19 -537.688093 2 1 iter: 9 00:11:50 -6.66 -4.38 -537.688115 2 1 iter: 10 00:12:49 -6.72 -4.37 -537.688008 2 1 iter: 11 00:13:50 -6.83 -4.52 -537.688075 2 1 iter: 12 00:14:50 -6.98 -4.71 -537.688123 2 1 iter: 13 00:15:49 -7.34 -4.52 -537.688043 2 1 iter: 14 00:16:50 -7.72 -4.90 -537.688100 2 1 Converged after 14 iterations. Dipole moment: (-72.485647, -64.941455, -0.512469) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +420.246431 Potential: -585.975221 External: +0.000000 XC: -396.228766 Entropy (-ST): -1.587354 Local: +25.063133 -------------------------- Free energy: -538.481777 Extrapolated: -537.688100 Dipole-layer corrected work functions: 5.685102, 7.239888 eV Fermi level: -6.46249 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57010 0.49717 0 335 -6.49039 0.37953 0 336 -6.42335 0.26891 0 337 -6.39837 0.22998 1 334 -6.57402 0.50207 1 335 -6.49490 0.38688 1 336 -6.46209 0.33266 1 337 -6.42839 0.27704 Gap: 0.028 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00078 0.02935 -0.36956 1 O -0.00590 -0.02718 0.53590 2 O -0.45205 -0.00623 -0.65602 3 O 0.45161 -0.00580 -0.65730 4 O -0.00110 0.00455 -0.00528 5 O 0.02240 0.02298 0.72308 6 O 0.02248 0.02399 -0.09999 7 O -0.01474 0.02090 -0.07683 8 O 0.00358 -0.00404 0.00159 9 O -0.01077 -0.00297 -0.00079 10 O -0.01270 0.00070 -0.00781 11 O -0.00513 -0.00698 0.00855 12 O -0.00052 -0.00308 -0.00692 13 O -0.00363 0.02987 -0.01292 14 O 0.00114 0.00746 -0.30819 15 O -0.00265 0.01418 0.52559 16 O -0.45365 0.00681 -0.65206 17 O 0.45264 0.00658 -0.65325 18 O -0.00209 -0.00785 0.00130 19 O 0.00644 -0.03617 0.38254 20 O -0.06128 0.01918 0.00169 21 O 0.06691 0.01928 0.02075 22 O -0.01930 -0.00176 -0.00714 23 O -0.00972 0.00188 -0.00814 24 O -0.00192 -0.00052 0.00138 25 O -0.01060 -0.00017 -0.00894 26 O -0.00075 -0.00421 -0.00334 27 O -0.00560 -0.00472 0.00438 28 O 0.00108 -0.01009 -0.35788 29 O -0.00366 -0.03679 0.42545 30 O -0.44982 -0.00076 -0.66767 31 O 0.44878 -0.00116 -0.66909 32 O -0.00395 0.00547 -0.00065 33 O 0.01072 0.15829 0.53252 34 O 0.02981 -0.02081 -0.10877 35 O -0.02427 -0.01691 -0.08387 36 O -0.00938 -0.00043 0.01306 37 O -0.00532 -0.00328 -0.01547 38 O 0.00130 0.00360 0.00372 39 O -0.00087 0.00074 -0.00647 40 O -0.00573 -0.01008 0.01257 41 O -0.00420 -0.00212 0.01222 42 O -0.00977 -0.00770 -0.00173 43 O -0.00058 -0.01075 1.46064 44 O -0.00019 -0.00686 1.40953 45 O -0.00155 -0.00098 1.41419 46 Ru 0.00026 -0.00323 1.65636 47 Ru 0.00292 0.06736 -2.42262 48 Ru 0.01797 0.05897 -0.05305 49 Ru -0.01045 -0.02721 -0.18967 50 Ru 0.00072 -0.00386 0.00277 51 Ru -0.00686 -0.00713 0.00043 52 Ru -0.01760 0.00573 -0.01148 53 Ru -0.00993 0.00764 -0.01023 54 Ru -0.00015 0.00017 1.62756 55 Ru 0.00485 -0.01915 -2.34201 56 Ru 0.00707 -0.12963 0.08919 57 Ru -0.00637 -0.04025 -0.26814 58 Ru -0.01272 -0.00022 -0.00566 59 Ru -0.00712 -0.00692 0.00083 60 Ru 0.01076 0.00032 0.01137 61 Ru 0.00021 0.00461 1.64507 62 Ru 0.00502 -0.02483 -2.39262 63 Ru 0.01052 0.23321 0.25760 64 Ru -0.01036 0.01891 -0.21542 65 Ru -0.00465 -0.00045 0.00958 66 Ru -0.00219 0.01201 -0.00089 67 O -0.03180 0.02247 -0.02123 68 O -0.00998 -0.00443 -0.01997 69 Ti 0.01358 0.00797 0.00094 70 Ti -0.03426 -0.00985 0.01193 71 Ti -0.00314 -0.00525 0.00247 72 O 0.00850 -0.01172 -0.02642 73 O 0.01462 0.01616 -0.01956 Writing to Ti-ABD8-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.609 5.607 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 626.788 626.788 1.0% | Hamiltonian: 25.742 0.007 0.0% | Atomic: 3.475 0.041 0.0% | XC Correction: 3.434 3.434 0.0% | Calculate atomic Hamiltonians: 0.421 0.421 0.0% | Communicate: 10.736 10.736 0.0% | Hartree integrate/restrict: 0.167 0.167 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.478 2.572 0.0% | Communicate bwd 0: 0.711 0.711 0.0% | Communicate bwd 1: 0.779 0.779 0.0% | Communicate fwd 0: 0.680 0.680 0.0% | Communicate fwd 1: 0.827 0.827 0.0% | fft: 0.444 0.444 0.0% | fft2: 0.466 0.466 0.0% | XC 3D grid: 4.436 4.436 0.0% | vbar: 0.020 0.020 0.0% | LCAO initialization: 41.663 4.371 0.0% | LCAO eigensolver: 20.417 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.546 6.546 0.0% | Orbital Layouts: 13.796 13.796 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.051 0.051 0.0% | LCAO to grid: 14.037 14.037 0.0% | Set positions (LCAO WFS): 2.838 2.234 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.310 0.310 0.0% | mktci: 0.289 0.289 0.0% | Redistribute: 0.060 0.060 0.0% | SCF-cycle: 60399.542 2.297 0.0% | Davidson: 59403.448 9507.316 14.9% |-----| Apply hamiltonian: 1209.728 1209.728 1.9% || Subspace diag: 9245.607 0.643 0.0% | calc_h_matrix: 3403.681 2351.155 3.7% || Apply hamiltonian: 1052.526 1052.526 1.7% || diagonalize: 455.051 455.051 0.7% | rotate_psi: 5386.232 5386.232 8.5% |--| calc. matrices: 23973.142 16964.716 26.6% |----------| Apply hamiltonian: 7008.426 7008.426 11.0% |---| diagonalize: 4744.379 4744.379 7.5% |--| rotate_psi: 10723.276 10723.276 16.8% |------| Density: 129.111 0.034 0.0% | Atomic density matrices: 15.039 15.039 0.0% | Mix: 4.468 4.468 0.0% | Multipole moments: 1.055 1.055 0.0% | Pseudo density: 108.515 108.489 0.2% | Symmetrize density: 0.026 0.026 0.0% | Hamiltonian: 582.566 0.165 0.0% | Atomic: 78.664 0.970 0.0% | XC Correction: 77.694 77.694 0.1% | Calculate atomic Hamiltonians: 9.714 9.714 0.0% | Communicate: 241.799 241.799 0.4% | Hartree integrate/restrict: 3.886 3.886 0.0% | Poisson: 146.960 58.216 0.1% | Communicate bwd 0: 16.067 16.067 0.0% | Communicate bwd 1: 17.824 17.824 0.0% | Communicate fwd 0: 15.056 15.056 0.0% | Communicate fwd 1: 18.855 18.855 0.0% | fft: 10.159 10.159 0.0% | fft2: 10.784 10.784 0.0% | XC 3D grid: 100.914 100.914 0.2% | vbar: 0.464 0.464 0.0% | Orthonormalize: 282.121 0.042 0.0% | calc_s_matrix: 48.316 48.316 0.1% | inverse-cholesky: 118.583 118.583 0.2% | projections: 0.007 0.007 0.0% | rotate_psi_s: 115.172 115.172 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2573.774 2573.774 4.0% |-| ------------------------------------------------------------------- Total: 63673.178 100.0% Memory usage: 499.85 MiB Date: Fri Jan 14 00:17:06 2022