___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node249.cluster Date: Tue Aug 22 15:25:05 2023 Arch: x86_64 Pid: 212095 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: 81.83 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 Ru O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ti O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199795 0.001246 20.132448 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.003079 0.000492 23.368559 ( 0.0000, 0.0000, 0.0000) 9 O 3.206323 0.001509 22.770275 ( 0.0000, 0.0000, 0.0000) 10 O 1.243647 1.550190 21.420527 ( 0.0000, 0.0000, 0.0000) 11 O 5.156626 1.551895 21.417639 ( 0.0000, 0.0000, 0.0000) 12 O 0.002011 0.001821 25.983305 ( 0.0000, 0.0000, 0.0000) 13 O 4.441336 1.506358 24.710254 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.200278 3.111230 20.165426 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000054 3.129605 23.409357 ( 0.0000, 0.0000, 0.0000) 23 O 3.200872 3.103450 22.555710 ( 0.0000, 0.0000, 0.0000) 24 O 1.231471 4.663846 21.414881 ( 0.0000, 0.0000, 0.0000) 25 O 5.175247 4.664243 21.419326 ( 0.0000, 0.0000, 0.0000) 26 O 0.001719 3.074458 25.789278 ( 0.0000, 0.0000, 0.0000) 27 O 4.459416 4.667538 24.774639 ( 0.0000, 0.0000, 0.0000) 28 O 1.936479 4.667700 24.767430 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200620 6.217079 20.163982 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002460 6.201986 23.409385 ( 0.0000, 0.0000, 0.0000) 38 O 3.201551 6.230132 22.549028 ( 0.0000, 0.0000, 0.0000) 39 O 1.243113 7.778979 21.418856 ( 0.0000, 0.0000, 0.0000) 40 O 5.158661 7.776831 21.415406 ( 0.0000, 0.0000, 0.0000) 41 O 4.440336 7.823284 24.712039 ( 0.0000, 0.0000, 0.0000) 42 O 1.958343 7.821216 24.698831 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001739 0.001433 21.409552 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200709 1.510098 21.465801 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198505 0.002414 24.987081 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000950 1.469066 24.750254 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004130 3.105384 21.446823 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203152 4.665098 21.435077 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000013 4.665785 24.744711 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004948 6.222338 21.445351 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201398 7.821100 21.464297 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001849 7.861025 24.750388 ( 0.0000, 0.0000, 0.0000) 68 O 3.183627 6.333066 26.785844 ( 0.0000, 0.0000, 0.0000) 69 O 3.194673 3.011203 26.773606 ( 0.0000, 0.0000, 0.0000) 70 O 3.186004 0.002402 26.659527 ( 0.0000, 0.0000, 0.0000) 71 O 1.957265 1.508029 24.697086 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196347 6.213369 25.146496 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197237 3.119585 25.133319 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:27:09 +0.46 +inf -718.176434 3 1 iter: 2 15:28:10 +1.71 -1.01 -1804.585213 37 1 iter: 3 15:29:09 +0.29 -0.65 -584.331464 38 1 iter: 4 15:30:01 +1.05 -1.12 -618.690865 38 1 iter: 5 15:30:53 +0.76 -1.11 -604.420252 35 1 iter: 6 15:31:45 +0.48 -1.14 -626.090132 36 1 iter: 7 15:32:38 -0.64 -1.12 -556.086383 39 1 iter: 8 15:33:30 -0.78 -1.27 -552.512428 35 1 iter: 9 15:34:22 -0.52 -1.32 -565.218474 36 1 iter: 10 15:35:14 -0.95 -1.31 -545.503774 36 1 iter: 11 15:36:07 -1.07 -1.37 -537.427224 36 1 iter: 12 15:36:59 -1.36 -1.48 -537.276006 4 1 iter: 13 15:37:51 -1.60 -1.49 -536.527606 4 1 iter: 14 15:38:44 -1.58 -1.52 -540.707411 3 1 iter: 15 15:39:36 -1.50 -1.47 -536.385398 3 1 iter: 16 15:40:28 -2.03 -1.56 -535.408141 4 1 iter: 17 15:41:21 -1.84 -1.60 -534.475772 4 1 iter: 18 15:42:13 -2.19 -1.67 -534.770251 4 1 iter: 19 15:43:05 -2.11 -1.70 -533.351172 4 1 iter: 20 15:43:57 -2.01 -1.96 -533.241664 3 1 iter: 21 15:44:49 -2.41 -2.22 -533.334084 4 1 iter: 22 15:45:42 -2.58 -2.21 -533.399416 3 1 iter: 23 15:46:34 -2.64 -2.21 -535.380745 4 1 iter: 24 15:47:27 -2.79 -1.92 -533.109420 3 1 iter: 25 15:48:19 -3.29 -2.46 -533.175629 3 1 iter: 26 15:49:11 -3.47 -2.50 -533.081877 3 1 iter: 27 15:50:03 -3.59 -2.63 -533.095987 3 1 iter: 28 15:50:56 -3.62 -2.66 -533.086487 2 1 iter: 29 15:51:48 -3.92 -2.71 -533.056058 3 1 iter: 30 15:52:40 -3.90 -2.79 -533.050862 2 1 iter: 31 15:53:32 -4.31 -2.82 -533.084520 3 1 iter: 32 15:54:30 -4.00 -2.80 -533.052504 3 1 iter: 33 15:55:33 -4.34 -2.94 -533.054579 3 1 iter: 34 15:56:36 -4.66 -2.93 -533.050023 2 1 iter: 35 15:57:39 -4.93 -3.26 -533.050729 2 1 iter: 36 15:58:42 -4.96 -3.31 -533.052174 3 1 iter: 37 15:59:46 -5.12 -3.56 -533.052020 2 1 iter: 38 16:00:49 -5.16 -3.62 -533.055205 2 1 iter: 39 16:01:52 -5.64 -3.51 -533.049606 2 1 iter: 40 16:02:56 -5.56 -3.38 -533.053782 2 1 iter: 41 16:03:59 -5.62 -3.66 -533.052136 2 1 iter: 42 16:05:02 -5.71 -4.01 -533.050638 2 1 iter: 43 16:06:05 -6.27 -3.83 -533.051229 2 1 iter: 44 16:07:09 -6.66 -3.93 -533.051832 2 1 iter: 45 16:08:12 -6.60 -4.28 -533.051893 2 1 iter: 46 16:09:15 -6.84 -4.32 -533.052159 2 1 iter: 47 16:10:18 -7.13 -4.38 -533.052281 2 1 iter: 48 16:11:21 -7.11 -4.40 -533.051582 2 1 iter: 49 16:12:25 -7.23 -4.26 -533.052133 2 1 iter: 50 16:13:28 -7.40 -4.48 -533.052117 2 1 Converged after 50 iterations. Dipole moment: (-57.933398, -48.692657, -0.832377) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.565161 Potential: -590.533000 External: +0.000000 XC: -394.879800 Entropy (-ST): -1.835473 Local: +24.713257 -------------------------- Free energy: -533.969854 Extrapolated: -533.052117 Dipole-layer corrected work functions: 5.684450, 8.209809 eV Fermi level: -6.94713 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -7.03846 0.47578 0 335 -6.98363 0.39350 0 336 -6.93190 0.30799 0 337 -6.91573 0.28142 1 334 -6.98483 0.39543 1 335 -6.95473 0.34600 1 336 -6.91842 0.28581 1 337 -6.89166 0.24319 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=336, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00096 -0.00190 -0.34846 1 O -0.00083 -0.00016 0.47213 2 O -0.44971 -0.00338 -0.66074 3 O 0.44918 -0.00341 -0.66099 4 O -0.00396 -0.00682 -0.01518 5 O 0.00818 0.15128 0.34764 6 O 0.01051 0.03291 -0.07804 7 O -0.00898 0.03401 -0.07087 8 O 0.00039 -0.34645 0.24601 9 O -0.00334 -0.04254 -1.22609 10 O 0.05239 -0.02242 0.03703 11 O -0.05480 -0.01432 0.04446 12 O 0.01134 0.05257 -0.64112 13 O 1.34000 0.66706 -0.05827 14 O 0.00038 0.00139 -0.31074 15 O -0.00093 -0.00300 0.51174 16 O -0.45110 -0.00287 -0.64612 17 O 0.45122 -0.00287 -0.64635 18 O -0.00034 0.03596 -0.06816 19 O 0.01047 -0.21714 0.45522 20 O -0.04575 0.00317 -0.05262 21 O 0.04703 0.00371 -0.04780 22 O 0.00119 0.16428 -0.03673 23 O -0.00673 -0.00459 0.03113 24 O 0.02414 0.02576 -0.01507 25 O -0.03880 0.02682 -0.02008 26 O 0.00128 -0.08992 -0.19459 27 O 0.62308 0.55491 0.34638 28 O -0.61638 0.53576 0.34939 29 O 0.00006 -0.01144 -0.33266 30 O -0.00106 0.00069 0.50952 31 O -0.45002 0.00687 -0.65976 32 O 0.44980 0.00690 -0.66001 33 O -0.00488 -0.03992 -0.05149 34 O 0.01269 0.01374 0.47905 35 O 0.00776 -0.03173 -0.08570 36 O -0.00616 -0.03335 -0.07846 37 O -0.00682 0.11223 0.71657 38 O -0.01076 0.00300 0.03600 39 O -0.00732 -0.00248 -0.03438 40 O 0.00432 -0.00671 -0.03114 41 O 1.85981 -1.20290 0.29302 42 O -1.84703 -1.16928 0.29258 43 O -0.00003 -0.00111 1.47927 44 O -0.00028 -0.01179 1.41316 45 O -0.00027 0.01100 1.41293 46 Ru 0.00037 -0.00310 1.63983 47 Ru 0.00125 0.06645 -2.42100 48 Ru 0.00280 0.01032 0.01025 49 Ru -0.00506 0.09489 -0.33594 50 Ru 0.00221 -0.37134 0.07169 51 Ru 0.00043 -0.24872 0.21370 52 Ti -0.01489 0.23700 0.32553 53 Ru 0.01175 1.25030 0.79490 54 Ru 0.00015 -0.00022 1.62178 55 Ru 0.00096 0.00335 -2.38282 56 Ru 0.00323 -0.09338 0.30804 57 Ru -0.00360 0.05952 -0.24660 58 Ru -0.00610 0.50457 0.07693 59 Ru -0.00734 0.00709 -0.00127 60 Ru 0.00763 -1.75684 -1.47183 61 Ru 0.00006 0.00364 1.63417 62 Ru 0.00100 -0.06836 -2.42103 63 Ru 0.00346 0.09269 0.29350 64 Ru -0.00489 -0.12885 -0.32809 65 Ru -0.00924 0.01241 0.03883 66 Ru -0.00138 0.24032 0.21480 67 Ru 0.00047 0.48510 -0.97678 68 O 0.01618 -0.28647 -0.07544 69 O -0.00351 0.28501 -0.05395 70 O 0.00093 -0.03420 0.69794 71 O -1.34680 0.64700 -0.03909 72 Ti -0.00246 0.58007 0.15688 73 Ti 0.00363 -0.78405 0.18877 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199738 0.001149 20.132231 ( 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 -0.003074 -0.004458 23.372073 ( 0.0000, 0.0000, 0.0000) 9 O 3.206275 0.000901 22.752760 ( 0.0000, 0.0000, 0.0000) 10 O 1.244395 1.549870 21.421056 ( 0.0000, 0.0000, 0.0000) 11 O 5.155843 1.551690 21.418274 ( 0.0000, 0.0000, 0.0000) 12 O 0.002173 0.002572 25.974146 ( 0.0000, 0.0000, 0.0000) 13 O 4.460478 1.515888 24.709422 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.200273 3.111744 20.164452 ( 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 -0.000037 3.131952 23.408832 ( 0.0000, 0.0000, 0.0000) 23 O 3.200776 3.103384 22.556155 ( 0.0000, 0.0000, 0.0000) 24 O 1.231815 4.664214 21.414666 ( 0.0000, 0.0000, 0.0000) 25 O 5.174693 4.664626 21.419039 ( 0.0000, 0.0000, 0.0000) 26 O 0.001738 3.073173 25.786499 ( 0.0000, 0.0000, 0.0000) 27 O 4.468317 4.675465 24.779588 ( 0.0000, 0.0000, 0.0000) 28 O 1.927673 4.675354 24.772421 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200551 6.216509 20.163247 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002363 6.203589 23.419622 ( 0.0000, 0.0000, 0.0000) 38 O 3.201398 6.230175 22.549543 ( 0.0000, 0.0000, 0.0000) 39 O 1.243008 7.778944 21.418365 ( 0.0000, 0.0000, 0.0000) 40 O 5.158723 7.776735 21.414961 ( 0.0000, 0.0000, 0.0000) 41 O 4.466905 7.806100 24.716225 ( 0.0000, 0.0000, 0.0000) 42 O 1.931956 7.804512 24.703011 ( 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 0.001771 -0.003871 21.410576 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200715 1.506544 21.468853 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198292 0.005800 24.991731 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001118 1.486928 24.761610 ( 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 0.004043 3.112592 21.447922 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203047 4.665199 21.435059 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000122 4.640687 24.723685 ( 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 0.004816 6.222515 21.445905 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201378 7.824533 21.467365 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001856 7.867955 24.736434 ( 0.0000, 0.0000, 0.0000) 68 O 3.183858 6.328974 26.784766 ( 0.0000, 0.0000, 0.0000) 69 O 3.194623 3.015275 26.772835 ( 0.0000, 0.0000, 0.0000) 70 O 3.186018 0.001914 26.669498 ( 0.0000, 0.0000, 0.0000) 71 O 1.938025 1.517272 24.696528 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196312 6.221655 25.148737 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197289 3.108384 25.136016 ( 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 16:16:02 -1.69 +inf -535.393513 4 1 iter: 2 16:17:05 -1.25 -2.03 -634.912434 34 1 iter: 3 16:18:09 -1.63 -1.20 -535.035282 33 1 iter: 4 16:19:12 -2.12 -2.02 -533.564381 4 1 iter: 5 16:20:13 -2.77 -2.43 -533.456085 3 1 iter: 6 16:21:14 -3.02 -2.74 -533.512374 3 1 iter: 7 16:22:14 -3.72 -2.63 -533.438206 3 1 iter: 8 16:23:16 -3.76 -2.98 -533.426126 3 1 iter: 9 16:24:17 -3.78 -2.85 -533.415359 3 1 iter: 10 16:25:18 -3.88 -3.09 -533.426500 2 1 iter: 11 16:26:19 -4.13 -2.82 -533.412389 3 1 iter: 12 16:27:20 -4.15 -3.07 -533.421675 3 1 iter: 13 16:28:21 -4.68 -3.24 -533.417322 3 1 iter: 14 16:29:22 -4.84 -3.34 -533.411898 2 1 iter: 15 16:30:23 -4.88 -3.65 -533.414009 2 1 iter: 16 16:31:24 -5.35 -3.65 -533.411381 2 1 iter: 17 16:32:25 -5.48 -3.87 -533.410567 2 1 iter: 18 16:33:26 -5.83 -3.74 -533.413147 3 1 iter: 19 16:34:27 -5.75 -3.84 -533.412039 2 1 iter: 20 16:35:28 -5.63 -3.92 -533.410590 2 1 iter: 21 16:36:29 -5.91 -3.83 -533.410608 2 1 iter: 22 16:37:30 -6.06 -3.85 -533.411290 2 1 iter: 23 16:38:31 -6.37 -4.26 -533.411099 2 1 iter: 24 16:39:31 -6.40 -4.25 -533.411934 2 1 iter: 25 16:40:32 -6.74 -4.33 -533.411899 2 1 iter: 26 16:41:33 -7.05 -4.27 -533.411691 2 1 iter: 27 16:42:34 -6.92 -4.57 -533.411411 2 1 iter: 28 16:43:35 -6.66 -4.59 -533.412115 2 1 iter: 29 16:44:36 -6.91 -4.34 -533.411841 2 1 iter: 30 16:45:37 -7.15 -4.62 -533.411711 2 1 iter: 31 16:46:38 -7.54 -4.96 -533.411688 2 1 Converged after 31 iterations. Dipole moment: (-57.915876, -48.007590, -0.818493) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.830411 Potential: -592.378214 External: +0.000000 XC: -395.720885 Entropy (-ST): -1.822153 Local: +24.768076 -------------------------- Free energy: -534.322765 Extrapolated: -533.411688 Dipole-layer corrected work functions: 5.684351, 8.167587 eV Fermi level: -6.92597 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -7.01695 0.47530 0 335 -6.95659 0.38398 0 336 -6.91220 0.31043 0 337 -6.88759 0.27014 1 334 -6.96330 0.39484 1 335 -6.93426 0.34715 1 336 -6.89929 0.28913 1 337 -6.88165 0.26065 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=336, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00093 0.00222 -0.34664 1 O -0.00080 -0.00051 0.47640 2 O -0.45116 -0.00304 -0.66006 3 O 0.45062 -0.00308 -0.66028 4 O -0.00350 -0.00966 -0.01359 5 O 0.00812 0.13452 0.34891 6 O 0.01113 0.03471 -0.08008 7 O -0.00960 0.03584 -0.07309 8 O 0.00300 -0.27531 0.22881 9 O -0.05215 -0.05221 -0.69481 10 O -0.02377 -0.01376 0.05962 11 O 0.02072 -0.00710 0.06767 12 O 0.02358 0.22871 -0.50535 13 O 0.72653 0.43738 -0.00649 14 O 0.00042 -0.00081 -0.31142 15 O -0.00095 -0.00440 0.50890 16 O -0.45315 -0.00292 -0.64524 17 O 0.45325 -0.00291 -0.64548 18 O -0.00226 0.02821 -0.03671 19 O 0.01042 -0.18786 0.45895 20 O -0.04705 0.00255 -0.05637 21 O 0.04837 0.00304 -0.05156 22 O 0.00166 0.16698 -0.01572 23 O -0.00555 -0.01053 0.07195 24 O 0.02706 0.06626 0.00965 25 O -0.04368 0.06755 0.00255 26 O 0.00326 -0.11374 0.07773 27 O 0.46330 0.46424 0.32942 28 O -0.47114 0.44618 0.33837 29 O 0.00004 -0.01338 -0.33157 30 O -0.00102 0.00231 0.50969 31 O -0.45199 0.00660 -0.65872 32 O 0.45179 0.00664 -0.65894 33 O -0.00614 -0.02760 -0.03155 34 O 0.01235 -0.00167 0.47521 35 O 0.00654 -0.03322 -0.08717 36 O -0.00495 -0.03481 -0.08005 37 O -0.00356 0.07966 0.44711 38 O -0.01010 0.01818 0.06595 39 O 0.00414 -0.02321 -0.01446 40 O -0.00666 -0.02601 -0.01297 41 O 1.15989 -0.85826 0.33503 42 O -1.15289 -0.82870 0.33940 43 O -0.00002 -0.00086 1.48039 44 O -0.00028 -0.01208 1.41444 45 O -0.00028 0.01096 1.41452 46 Ru 0.00037 -0.00256 1.64484 47 Ru 0.00126 0.06658 -2.42136 48 Ru 0.00265 0.00894 0.01467 49 Ru -0.00502 0.08926 -0.32522 50 Ru 0.00127 -0.18375 0.03655 51 Ru -0.00082 -0.06645 -0.00134 52 Ti -0.00899 0.15075 0.65171 53 Ru 0.00842 0.67153 0.58459 54 Ru 0.00014 -0.00087 1.62658 55 Ru 0.00097 0.00303 -2.38255 56 Ru 0.00329 -0.08844 0.31954 57 Ru -0.00357 0.05719 -0.23910 58 Ru -0.00496 0.23214 -0.10602 59 Ru -0.00780 0.00695 -0.02566 60 Ru 0.00327 -1.21513 -1.33411 61 Ru 0.00007 0.00394 1.63997 62 Ru 0.00097 -0.06799 -2.42077 63 Ru 0.00338 0.08901 0.30646 64 Ru -0.00483 -0.11891 -0.32193 65 Ru -0.00715 0.05687 0.07279 66 Ru -0.00266 0.03347 -0.00801 67 Ru -0.00297 0.41179 -0.93960 68 O 0.02366 -0.26313 0.00942 69 O -0.00481 0.21871 -0.00860 70 O -0.00641 -0.03483 0.06393 71 O -0.73490 0.41994 -0.01168 72 Ti 0.00068 0.37739 0.03851 73 Ti 0.00552 -0.49720 0.08305 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199662 0.000945 20.131934 ( 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 -0.003014 -0.010559 23.377059 ( 0.0000, 0.0000, 0.0000) 9 O 3.205245 -0.000209 22.736647 ( 0.0000, 0.0000, 0.0000) 10 O 1.244036 1.549554 21.422300 ( 0.0000, 0.0000, 0.0000) 11 O 5.156139 1.551522 21.419692 ( 0.0000, 0.0000, 0.0000) 12 O 0.002658 0.007164 25.962935 ( 0.0000, 0.0000, 0.0000) 13 O 4.477444 1.525818 24.709176 ( 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 3.200228 3.112370 20.163594 ( 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 -0.000002 3.135559 23.408449 ( 0.0000, 0.0000, 0.0000) 23 O 3.200653 3.103168 22.557629 ( 0.0000, 0.0000, 0.0000) 24 O 1.232395 4.665566 21.414824 ( 0.0000, 0.0000, 0.0000) 25 O 5.173757 4.666005 21.419048 ( 0.0000, 0.0000, 0.0000) 26 O 0.001804 3.070760 25.787628 ( 0.0000, 0.0000, 0.0000) 27 O 4.478666 4.685695 24.786751 ( 0.0000, 0.0000, 0.0000) 28 O 1.917184 4.685190 24.779766 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200420 6.215887 20.162524 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002279 6.205378 23.429843 ( 0.0000, 0.0000, 0.0000) 38 O 3.201178 6.230537 22.550909 ( 0.0000, 0.0000, 0.0000) 39 O 1.243074 7.778483 21.418012 ( 0.0000, 0.0000, 0.0000) 40 O 5.158601 7.776211 21.414644 ( 0.0000, 0.0000, 0.0000) 41 O 4.493423 7.786829 24.723390 ( 0.0000, 0.0000, 0.0000) 42 O 1.905601 7.785889 24.710260 ( 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 0.001801 -0.008228 21.411438 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200700 1.504737 21.469260 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198086 0.009237 25.005172 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001307 1.502632 24.774687 ( 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 0.003933 3.118168 21.445998 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202879 4.665349 21.434553 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000202 4.613294 24.694537 ( 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 0.004657 6.223656 21.447412 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201324 7.825677 21.467643 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001798 7.877015 24.716027 ( 0.0000, 0.0000, 0.0000) 68 O 3.184355 6.323233 26.784798 ( 0.0000, 0.0000, 0.0000) 69 O 3.194521 3.020142 26.772557 ( 0.0000, 0.0000, 0.0000) 70 O 3.185894 0.001161 26.672167 ( 0.0000, 0.0000, 0.0000) 71 O 1.920881 1.526819 24.696219 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196320 6.230233 25.149810 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197405 3.097044 25.138027 ( 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 16:49:05 -1.58 +inf -536.493080 4 1 iter: 2 16:50:06 -1.07 -1.95 -670.843019 38 1 iter: 3 16:51:07 -1.50 -1.12 -536.343417 37 1 iter: 4 16:52:08 -1.95 -1.92 -533.766219 4 1 iter: 5 16:53:10 -2.58 -2.54 -533.755372 3 1 iter: 6 16:54:10 -3.01 -2.64 -533.732629 3 1 iter: 7 16:55:11 -3.55 -2.81 -533.707181 3 1 iter: 8 16:56:12 -3.61 -2.94 -533.705498 3 1 iter: 9 16:57:14 -3.79 -2.74 -533.685905 2 1 iter: 10 16:58:15 -3.97 -2.94 -533.706090 2 1 iter: 11 16:59:16 -4.06 -2.72 -533.678813 3 1 iter: 12 17:00:17 -4.03 -3.02 -533.678794 3 1 iter: 13 17:01:17 -4.39 -3.28 -533.681006 3 1 iter: 14 17:02:16 -4.76 -3.37 -533.679043 2 1 iter: 15 17:03:09 -4.89 -3.55 -533.683216 2 1 iter: 16 17:04:01 -5.12 -3.36 -533.674868 2 1 iter: 17 17:04:53 -5.35 -3.51 -533.677828 2 1 iter: 18 17:05:45 -5.45 -3.77 -533.675537 2 1 iter: 19 17:06:37 -5.55 -3.79 -533.674968 2 1 iter: 20 17:07:29 -5.87 -3.67 -533.676459 2 1 iter: 21 17:08:22 -6.17 -4.21 -533.676406 2 1 iter: 22 17:09:14 -6.31 -4.29 -533.676959 2 1 iter: 23 17:10:06 -6.42 -4.22 -533.677678 2 1 iter: 24 17:10:58 -6.77 -3.92 -533.676887 2 1 iter: 25 17:11:51 -6.86 -4.26 -533.676401 2 1 iter: 26 17:12:43 -7.00 -4.54 -533.676809 2 1 iter: 27 17:13:35 -7.07 -4.43 -533.676544 2 1 iter: 28 17:14:27 -7.26 -4.71 -533.676436 2 1 iter: 29 17:15:19 -7.81 -4.75 -533.676524 2 1 Converged after 29 iterations. Dipole moment: (-57.914925, -47.506122, -0.804836) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.421325 Potential: -596.942736 External: +0.000000 XC: -396.975396 Entropy (-ST): -1.808853 Local: +24.724710 -------------------------- Free energy: -534.580951 Extrapolated: -533.676524 Dipole-layer corrected work functions: 5.684647, 8.126449 eV Fermi level: -6.90555 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.99582 0.47433 0 335 -6.93010 0.37404 0 336 -6.89333 0.31299 0 337 -6.86529 0.26712 1 334 -6.94326 0.39546 1 335 -6.91518 0.34938 1 336 -6.88821 0.30452 1 337 -6.86947 0.27385 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=336, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00090 0.00574 -0.34784 1 O -0.00072 -0.00100 0.47933 2 O -0.45072 -0.00253 -0.66083 3 O 0.45017 -0.00257 -0.66103 4 O -0.00311 -0.00953 -0.01992 5 O 0.00806 0.11746 0.34452 6 O 0.01248 0.03554 -0.08107 7 O -0.01088 0.03667 -0.07439 8 O 0.01544 -0.19936 0.11281 9 O -0.01776 -0.06302 -0.38950 10 O -0.06500 -0.00537 0.07103 11 O 0.05999 -0.00204 0.07890 12 O 0.02243 0.36719 -0.40004 13 O 0.22355 0.31047 0.00189 14 O 0.00047 -0.00325 -0.31603 15 O -0.00093 -0.00510 0.50754 16 O -0.45364 -0.00314 -0.64597 17 O 0.45371 -0.00313 -0.64621 18 O -0.00354 0.02329 -0.01432 19 O 0.01028 -0.16006 0.44559 20 O -0.04640 0.00197 -0.06013 21 O 0.04784 0.00239 -0.05533 22 O 0.00152 0.09170 -0.07763 23 O -0.00249 -0.00399 0.08910 24 O 0.02335 0.09290 0.02911 25 O -0.04128 0.09436 0.01965 26 O 0.00548 -0.09148 0.30423 27 O 0.35694 0.36039 0.29624 28 O -0.34320 0.34746 0.29235 29 O 0.00006 -0.01451 -0.33144 30 O -0.00092 0.00352 0.51081 31 O -0.45243 0.00632 -0.65904 32 O 0.45225 0.00635 -0.65926 33 O -0.00668 -0.02160 -0.02476 34 O 0.01189 -0.01552 0.46801 35 O 0.00571 -0.03388 -0.08835 36 O -0.00410 -0.03535 -0.08148 37 O -0.00524 0.01693 0.15678 38 O -0.00928 0.02202 0.09156 39 O 0.01347 -0.03413 0.00283 40 O -0.01856 -0.03537 0.00451 41 O 0.51850 -0.64751 0.35253 42 O -0.52026 -0.62522 0.32310 43 O -0.00001 -0.00067 1.47913 44 O -0.00026 -0.01178 1.41339 45 O -0.00027 0.01039 1.41408 46 Ru 0.00037 -0.00187 1.64535 47 Ru 0.00123 0.06598 -2.42471 48 Ru 0.00232 0.00702 0.01400 49 Ru -0.00504 0.07950 -0.31812 50 Ru 0.00044 -0.03853 -0.00308 51 Ru -0.00294 0.05977 -0.12947 52 Ti -0.00358 0.07645 0.54807 53 Ru 0.00358 0.18267 0.37929 54 Ru 0.00014 -0.00137 1.62755 55 Ru 0.00096 0.00240 -2.38591 56 Ru 0.00314 -0.08147 0.32148 57 Ru -0.00359 0.06095 -0.23050 58 Ru -0.00417 0.03446 -0.23951 59 Ru -0.00813 0.00421 -0.02222 60 Ru -0.00199 -0.67677 -0.99464 61 Ru 0.00008 0.00398 1.64136 62 Ru 0.00090 -0.06662 -2.42365 63 Ru 0.00306 0.08382 0.31010 64 Ru -0.00482 -0.11068 -0.31164 65 Ru -0.00485 0.08099 0.07474 66 Ru -0.00396 -0.10842 -0.15340 67 Ru -0.00285 0.30199 -0.81531 68 O 0.03828 -0.22370 0.03011 69 O -0.00509 0.15717 0.00931 70 O 0.00197 -0.02926 -0.03494 71 O -0.24367 0.30542 0.03103 72 Ti 0.00375 0.17524 0.00803 73 Ti 0.00656 -0.23706 0.04932 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199570 0.000685 20.131420 ( 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 -0.002689 -0.017004 23.381223 ( 0.0000, 0.0000, 0.0000) 9 O 3.204625 -0.001861 22.721528 ( 0.0000, 0.0000, 0.0000) 10 O 1.242787 1.549308 21.424131 ( 0.0000, 0.0000, 0.0000) 11 O 5.157264 1.551400 21.421743 ( 0.0000, 0.0000, 0.0000) 12 O 0.003259 0.015795 25.950407 ( 0.0000, 0.0000, 0.0000) 13 O 4.489764 1.536305 24.708995 ( 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 3.200145 3.113089 20.162909 ( 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 0.000040 3.138737 23.406702 ( 0.0000, 0.0000, 0.0000) 23 O 3.200555 3.103022 22.559863 ( 0.0000, 0.0000, 0.0000) 24 O 1.233072 4.667831 21.415405 ( 0.0000, 0.0000, 0.0000) 25 O 5.172594 4.668309 21.419389 ( 0.0000, 0.0000, 0.0000) 26 O 0.001934 3.068086 25.793470 ( 0.0000, 0.0000, 0.0000) 27 O 4.490069 4.696952 24.795397 ( 0.0000, 0.0000, 0.0000) 28 O 1.906039 4.696039 24.788388 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200241 6.215192 20.161709 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002135 6.206466 23.437463 ( 0.0000, 0.0000, 0.0000) 38 O 3.200908 6.231076 22.553178 ( 0.0000, 0.0000, 0.0000) 39 O 1.243341 7.777679 21.417888 ( 0.0000, 0.0000, 0.0000) 40 O 5.158211 7.775355 21.414571 ( 0.0000, 0.0000, 0.0000) 41 O 4.515428 7.765824 24.733018 ( 0.0000, 0.0000, 0.0000) 42 O 1.883636 7.765582 24.719320 ( 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 0.001823 -0.011088 21.411785 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200639 1.504810 21.467350 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.197923 0.012263 25.020364 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001457 1.513578 24.787680 ( 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 0.003806 3.121610 21.440936 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202655 4.665490 21.433979 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000203 4.588184 24.663400 ( 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 0.004496 6.225594 21.449387 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201227 7.824443 21.465225 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001728 7.886624 24.691993 ( 0.0000, 0.0000, 0.0000) 68 O 3.185288 6.316554 26.785204 ( 0.0000, 0.0000, 0.0000) 69 O 3.194385 3.025269 26.772528 ( 0.0000, 0.0000, 0.0000) 70 O 3.185905 0.000296 26.674019 ( 0.0000, 0.0000, 0.0000) 71 O 1.908096 1.537056 24.696658 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196390 6.237443 25.150662 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197574 3.087357 25.140025 ( 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 17:17:25 -1.58 +inf -536.471043 4 1 iter: 2 17:18:17 -1.10 -1.96 -665.727193 34 1 iter: 3 17:19:10 -1.51 -1.13 -536.112708 37 1 iter: 4 17:20:02 -1.97 -1.95 -533.897884 4 1 iter: 5 17:20:54 -2.60 -2.63 -533.883722 3 1 iter: 6 17:21:47 -3.05 -2.73 -533.874885 3 1 iter: 7 17:22:39 -3.62 -2.88 -533.858781 3 1 iter: 8 17:23:32 -3.65 -2.97 -533.899120 3 1 iter: 9 17:24:24 -3.84 -2.59 -533.848811 2 1 iter: 10 17:25:16 -4.07 -2.83 -533.858917 2 1 iter: 11 17:26:08 -4.12 -2.74 -533.836067 3 1 iter: 12 17:27:01 -3.97 -2.98 -533.834478 3 1 iter: 13 17:27:53 -4.48 -3.48 -533.834699 3 1 iter: 14 17:28:46 -4.81 -3.43 -533.833839 3 1 iter: 15 17:29:49 -5.12 -3.59 -533.833658 2 1 iter: 16 17:30:52 -5.26 -3.59 -533.830413 2 1 iter: 17 17:31:55 -5.77 -3.64 -533.832237 2 1 iter: 18 17:32:58 -5.80 -3.82 -533.830639 2 1 iter: 19 17:34:01 -5.65 -3.77 -533.830147 2 1 iter: 20 17:35:04 -5.98 -3.72 -533.830494 2 1 iter: 21 17:36:08 -6.29 -3.76 -533.830768 2 1 iter: 22 17:37:11 -6.45 -4.03 -533.830756 2 1 iter: 23 17:38:14 -6.07 -4.04 -533.832313 2 1 iter: 24 17:39:17 -6.67 -4.04 -533.831498 2 1 iter: 25 17:40:20 -6.95 -4.44 -533.831473 2 1 iter: 26 17:41:23 -6.84 -4.43 -533.831975 2 1 iter: 27 17:42:26 -6.79 -4.26 -533.831854 2 1 iter: 28 17:43:29 -6.89 -4.30 -533.831443 2 1 iter: 29 17:44:32 -7.31 -4.90 -533.831401 2 1 iter: 30 17:45:35 -7.55 -4.99 -533.831333 2 1 Converged after 30 iterations. Dipole moment: (-57.933807, -47.294024, -0.793414) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +442.710934 Potential: -602.043650 External: +0.000000 XC: -398.268042 Entropy (-ST): -1.798982 Local: +24.668915 -------------------------- Free energy: -534.730824 Extrapolated: -533.831333 Dipole-layer corrected work functions: 5.685102, 8.092252 eV Fermi level: -6.88868 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.97798 0.47301 0 335 -6.90768 0.36491 0 336 -6.87831 0.31607 0 337 -6.85077 0.27090 1 334 -6.92763 0.39744 1 335 -6.90128 0.35431 1 336 -6.88163 0.32159 1 337 -6.85659 0.28030 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00087 0.00747 -0.34988 1 O -0.00065 -0.00179 0.47755 2 O -0.44989 -0.00231 -0.66187 3 O 0.44932 -0.00235 -0.66206 4 O -0.00267 -0.00609 -0.02761 5 O 0.00786 0.10187 0.33229 6 O 0.01255 0.03552 -0.08146 7 O -0.01092 0.03664 -0.07514 8 O 0.01874 -0.07830 -0.07036 9 O -0.01723 -0.06501 -0.08343 10 O -0.07656 0.00312 0.06915 11 O 0.07125 0.00190 0.07784 12 O 0.00110 0.40047 -0.20963 13 O -0.21437 0.18241 -0.02741 14 O 0.00051 -0.00512 -0.32137 15 O -0.00089 -0.00549 0.50567 16 O -0.45403 -0.00332 -0.64717 17 O 0.45408 -0.00331 -0.64739 18 O -0.00446 0.01600 0.00201 19 O 0.01009 -0.13812 0.41191 20 O -0.04561 0.00146 -0.06396 21 O 0.04708 0.00180 -0.05927 22 O 0.00117 -0.09991 -0.22764 23 O 0.00121 0.00883 0.07996 24 O 0.01423 0.09921 0.03728 25 O -0.03293 0.10163 0.02670 26 O 0.00819 -0.03622 0.41760 27 O 0.24921 0.22730 0.23331 28 O -0.24531 0.23587 0.24616 29 O 0.00007 -0.01395 -0.33002 30 O -0.00082 0.00476 0.50977 31 O -0.45279 0.00626 -0.65961 32 O 0.45262 0.00629 -0.65983 33 O -0.00712 -0.01629 -0.02194 34 O 0.01142 -0.02228 0.45822 35 O 0.00407 -0.03370 -0.08952 36 O -0.00248 -0.03504 -0.08298 37 O -0.00875 -0.03435 -0.12116 38 O -0.00739 0.01713 0.10224 39 O 0.02285 -0.03505 0.01080 40 O -0.03066 -0.03521 0.01384 41 O 0.03527 -0.43325 0.34365 42 O -0.00555 -0.39672 0.33574 43 O 0.00001 -0.00076 1.47762 44 O -0.00024 -0.01136 1.41268 45 O -0.00027 0.00997 1.41409 46 Ru 0.00037 -0.00122 1.64666 47 Ru 0.00119 0.06402 -2.42773 48 Ru 0.00201 0.00533 0.00842 49 Ru -0.00506 0.06805 -0.32038 50 Ru -0.00115 0.05389 -0.04874 51 Ru -0.00356 0.14164 -0.18369 52 Ti 0.00179 0.02451 0.30413 53 Ru -0.00292 -0.11241 0.20041 54 Ru 0.00014 -0.00208 1.62991 55 Ru 0.00092 0.00182 -2.38883 56 Ru 0.00298 -0.07344 0.31548 57 Ru -0.00360 0.06752 -0.22689 58 Ru -0.00480 -0.06905 -0.29556 59 Ru -0.00799 0.00361 0.00542 60 Ru -0.00148 -0.16101 -0.48769 61 Ru 0.00009 0.00428 1.64348 62 Ru 0.00084 -0.06392 -2.42648 63 Ru 0.00272 0.07729 0.30468 64 Ru -0.00480 -0.10445 -0.30247 65 Ru -0.00356 0.07345 0.05588 66 Ru -0.00409 -0.19529 -0.22445 67 Ru -0.00464 0.14741 -0.62497 68 O 0.04562 -0.16319 0.05835 69 O -0.00447 0.10320 0.04009 70 O 0.00805 -0.02037 0.05010 71 O 0.18046 0.16364 0.04072 72 Ti 0.00615 -0.01019 0.00412 73 Ti 0.00603 -0.00564 0.03697 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199445 0.000388 20.130429 ( 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 -0.002081 -0.023209 23.382259 ( 0.0000, 0.0000, 0.0000) 9 O 3.203790 -0.004420 22.707980 ( 0.0000, 0.0000, 0.0000) 10 O 1.240482 1.549189 21.426859 ( 0.0000, 0.0000, 0.0000) 11 O 5.159372 1.551339 21.424823 ( 0.0000, 0.0000, 0.0000) 12 O 0.003588 0.030021 25.937033 ( 0.0000, 0.0000, 0.0000) 13 O 4.495054 1.548208 24.707976 ( 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 3.199992 3.113957 20.162387 ( 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 0.000094 3.138182 23.399920 ( 0.0000, 0.0000, 0.0000) 23 O 3.200514 3.103162 22.563020 ( 0.0000, 0.0000, 0.0000) 24 O 1.233833 4.671472 21.416551 ( 0.0000, 0.0000, 0.0000) 25 O 5.171079 4.672034 21.420139 ( 0.0000, 0.0000, 0.0000) 26 O 0.002207 3.065609 25.805911 ( 0.0000, 0.0000, 0.0000) 27 O 4.503956 4.709967 24.806578 ( 0.0000, 0.0000, 0.0000) 28 O 1.892331 4.709030 24.799946 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199959 6.214311 20.160586 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001822 6.206553 23.440624 ( 0.0000, 0.0000, 0.0000) 38 O 3.200557 6.231767 22.556938 ( 0.0000, 0.0000, 0.0000) 39 O 1.244017 7.776416 21.417965 ( 0.0000, 0.0000, 0.0000) 40 O 5.157270 7.774048 21.414761 ( 0.0000, 0.0000, 0.0000) 41 O 4.533630 7.740715 24.747262 ( 0.0000, 0.0000, 0.0000) 42 O 1.866310 7.741879 24.733197 ( 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 0.001811 -0.012476 21.410972 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200524 1.507482 21.462650 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.197837 0.015193 25.036407 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001495 1.520668 24.801776 ( 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 0.003601 3.123416 21.431460 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202322 4.665678 21.433861 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000202 4.565888 24.631224 ( 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 0.004295 6.228369 21.451855 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201075 7.819851 21.459268 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001575 7.896584 24.661410 ( 0.0000, 0.0000, 0.0000) 68 O 3.186923 6.308273 26.786641 ( 0.0000, 0.0000, 0.0000) 69 O 3.194196 3.031330 26.773364 ( 0.0000, 0.0000, 0.0000) 70 O 3.186104 -0.000748 26.678660 ( 0.0000, 0.0000, 0.0000) 71 O 1.901709 1.548251 24.697693 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196569 6.242710 25.151727 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197818 3.079781 25.142575 ( 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 17:48:09 -1.54 +inf -536.453869 3 1 iter: 2 17:49:12 -1.10 -1.96 -666.016608 38 1 iter: 3 17:50:15 -1.48 -1.13 -536.247688 36 1 iter: 4 17:51:19 -1.94 -1.94 -533.965042 4 1 iter: 5 17:52:22 -2.55 -2.74 -533.943688 3 1 iter: 6 17:53:25 -3.10 -2.90 -533.948144 2 1 iter: 7 17:54:28 -3.55 -2.91 -533.926735 3 1 iter: 8 17:55:32 -3.65 -3.01 -533.935797 3 1 iter: 9 17:56:32 -4.01 -2.81 -533.933144 3 1 iter: 10 17:57:33 -3.94 -2.81 -533.935817 3 1 iter: 11 17:58:34 -4.10 -2.94 -533.918000 2 1 iter: 12 17:59:35 -4.05 -3.02 -533.913317 2 1 iter: 13 18:00:36 -4.16 -3.27 -533.931238 2 1 iter: 14 18:01:37 -4.59 -3.03 -533.912471 3 1 iter: 15 18:02:38 -4.67 -3.36 -533.919021 3 1 iter: 16 18:03:39 -4.78 -3.34 -533.913287 2 1 iter: 17 18:04:41 -4.93 -3.72 -533.911638 2 1 iter: 18 18:05:41 -5.29 -3.65 -533.911411 2 1 iter: 19 18:06:42 -5.78 -3.51 -533.914041 2 1 iter: 20 18:07:44 -5.65 -3.69 -533.912068 3 1 iter: 21 18:08:45 -6.08 -3.88 -533.912086 2 1 iter: 22 18:09:46 -6.00 -4.02 -533.913100 2 1 iter: 23 18:10:47 -6.13 -4.10 -533.913945 2 1 iter: 24 18:11:48 -6.31 -3.83 -533.912074 2 1 iter: 25 18:12:48 -6.61 -4.11 -533.912582 2 1 iter: 26 18:13:49 -6.83 -4.64 -533.912524 2 1 iter: 27 18:14:50 -6.66 -4.66 -533.912274 2 1 iter: 28 18:15:51 -7.23 -4.47 -533.912318 2 1 iter: 29 18:16:53 -7.21 -4.48 -533.912425 2 1 iter: 30 18:17:53 -7.44 -4.77 -533.912616 2 1 Converged after 30 iterations. Dipole moment: (-57.948464, -47.473177, -0.787556) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +448.490149 Potential: -606.731742 External: +0.000000 XC: -399.392964 Entropy (-ST): -1.793060 Local: +24.618471 -------------------------- Free energy: -534.809146 Extrapolated: -533.912616 Dipole-layer corrected work functions: 5.684715, 8.074092 eV Fermi level: -6.87940 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.96830 0.47246 0 335 -6.88965 0.35040 0 336 -6.87127 0.31978 0 337 -6.84483 0.27628 1 334 -6.92088 0.40149 1 335 -6.89602 0.36096 1 336 -6.87655 0.32858 1 337 -6.85322 0.28994 Gap: 0.013 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 0.00085 0.00676 -0.35011 1 O -0.00054 -0.00288 0.47036 2 O -0.44803 -0.00214 -0.66229 3 O 0.44745 -0.00219 -0.66245 4 O -0.00217 0.00141 -0.02197 5 O 0.00737 0.08557 0.30660 6 O 0.01155 0.03439 -0.07930 7 O -0.00989 0.03544 -0.07344 8 O 0.01341 0.10240 -0.27265 9 O -0.00563 -0.06660 0.08589 10 O -0.05511 0.01126 0.03891 11 O 0.05301 0.00558 0.05399 12 O 0.00339 0.31006 -0.08855 13 O -0.41315 0.07041 0.00590 14 O 0.00054 -0.00589 -0.32595 15 O -0.00081 -0.00533 0.50325 16 O -0.45362 -0.00353 -0.64801 17 O 0.45366 -0.00353 -0.64821 18 O -0.00473 0.00843 0.01231 19 O 0.00961 -0.11975 0.35059 20 O -0.04388 0.00110 -0.06555 21 O 0.04533 0.00136 -0.06110 22 O 0.00128 -0.29308 -0.37509 23 O 0.00388 0.02618 0.04457 24 O -0.00072 0.07245 0.03123 25 O -0.01771 0.07924 0.01888 26 O 0.00817 -0.02204 0.38848 27 O 0.19211 0.07696 0.12829 28 O -0.18540 0.07602 0.13006 29 O 0.00010 -0.01153 -0.32550 30 O -0.00065 0.00583 0.50580 31 O -0.45257 0.00633 -0.65961 32 O 0.45243 0.00637 -0.65981 33 O -0.00726 -0.01584 -0.02121 34 O 0.01093 -0.02046 0.44890 35 O 0.00233 -0.03257 -0.08857 36 O -0.00080 -0.03370 -0.08251 37 O -0.01002 -0.03516 -0.32237 38 O -0.00403 0.00441 0.08959 39 O 0.02551 -0.02248 0.00457 40 O -0.03609 -0.02128 0.01142 41 O -0.28869 -0.15893 0.30002 42 O 0.28671 -0.16529 0.31688 43 O 0.00003 -0.00106 1.47853 44 O -0.00021 -0.01038 1.41539 45 O -0.00026 0.00924 1.41765 46 Ru 0.00035 -0.00047 1.64726 47 Ru 0.00113 0.06057 -2.42446 48 Ru 0.00157 0.00478 -0.00165 49 Ru -0.00502 0.05429 -0.33321 50 Ru -0.00230 0.10292 -0.09765 51 Ru -0.00357 0.15206 -0.13436 52 Ti 0.00549 -0.00860 0.06864 53 Ru -0.01340 -0.18911 0.09351 54 Ru 0.00014 -0.00268 1.63238 55 Ru 0.00083 0.00093 -2.38622 56 Ru 0.00266 -0.06369 0.30370 57 Ru -0.00361 0.07757 -0.23017 58 Ru -0.00685 -0.09554 -0.27026 59 Ru -0.00717 0.00527 0.05491 60 Ru -0.00087 0.30047 0.12697 61 Ru 0.00011 0.00442 1.64480 62 Ru 0.00075 -0.05939 -2.42333 63 Ru 0.00217 0.06777 0.29031 64 Ru -0.00474 -0.10023 -0.29399 65 Ru -0.00352 0.03600 0.00797 66 Ru -0.00456 -0.19564 -0.18926 67 Ru 0.00489 -0.09978 -0.28541 68 O 0.03494 -0.10629 0.10085 69 O -0.00301 0.07008 0.07008 70 O 0.02320 -0.00438 0.15155 71 O 0.41960 0.04913 0.03432 72 Ti 0.00666 -0.17044 0.05007 73 Ti 0.00206 0.19265 0.03238 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199362 0.000313 20.129724 ( 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 -0.001664 -0.023779 23.378125 ( 0.0000, 0.0000, 0.0000) 9 O 3.203417 -0.006454 22.703456 ( 0.0000, 0.0000, 0.0000) 10 O 1.238885 1.549319 21.428427 ( 0.0000, 0.0000, 0.0000) 11 O 5.160870 1.551398 21.426783 ( 0.0000, 0.0000, 0.0000) 12 O 0.003790 0.039907 25.930333 ( 0.0000, 0.0000, 0.0000) 13 O 4.491502 1.554105 24.707743 ( 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 3.199861 3.114427 20.162341 ( 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 0.000136 3.133086 23.391153 ( 0.0000, 0.0000, 0.0000) 23 O 3.200559 3.103662 22.564818 ( 0.0000, 0.0000, 0.0000) 24 O 1.234088 4.673897 21.417427 ( 0.0000, 0.0000, 0.0000) 25 O 5.170243 4.674610 21.420666 ( 0.0000, 0.0000, 0.0000) 26 O 0.002435 3.064274 25.816257 ( 0.0000, 0.0000, 0.0000) 27 O 4.512597 4.716162 24.812790 ( 0.0000, 0.0000, 0.0000) 28 O 1.883877 4.715147 24.806291 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199736 6.213697 20.159790 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001541 6.206169 23.437012 ( 0.0000, 0.0000, 0.0000) 38 O 3.200363 6.232060 22.559723 ( 0.0000, 0.0000, 0.0000) 39 O 1.244663 7.775632 21.418009 ( 0.0000, 0.0000, 0.0000) 40 O 5.156352 7.773265 21.414968 ( 0.0000, 0.0000, 0.0000) 41 O 4.536983 7.728448 24.757391 ( 0.0000, 0.0000, 0.0000) 42 O 1.863159 7.729937 24.743520 ( 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 0.001770 -0.011649 21.409096 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200427 1.510595 21.459188 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.197885 0.016306 25.043187 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001284 1.521489 24.809015 ( 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 0.003406 3.123061 21.423904 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202082 4.665843 21.434804 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000198 4.561691 24.621383 ( 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 0.004156 6.229867 21.452803 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200945 7.815368 21.454450 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001624 7.898548 24.645554 ( 0.0000, 0.0000, 0.0000) 68 O 3.188055 6.303400 26.788787 ( 0.0000, 0.0000, 0.0000) 69 O 3.194079 3.034880 26.774790 ( 0.0000, 0.0000, 0.0000) 70 O 3.186582 -0.001195 26.683673 ( 0.0000, 0.0000, 0.0000) 71 O 1.905072 1.553530 24.698549 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196737 6.242193 25.153189 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197932 3.079679 25.144202 ( 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 18:20:20 -2.18 +inf -534.036625 3 1 iter: 2 18:21:21 -2.39 -2.57 -542.377471 3 1 iter: 3 18:22:22 -2.63 -1.65 -533.974666 4 1 iter: 4 18:23:23 -3.48 -2.86 -533.981234 3 1 iter: 5 18:24:24 -3.93 -2.95 -533.951431 3 1 iter: 6 18:25:25 -4.21 -3.27 -533.949572 3 1 iter: 7 18:26:26 -4.53 -3.18 -533.953880 3 1 iter: 8 18:27:27 -4.65 -3.25 -533.949414 3 1 iter: 9 18:28:28 -4.89 -3.44 -533.947087 2 1 iter: 10 18:29:28 -4.98 -3.53 -533.951302 2 1 iter: 11 18:30:29 -4.90 -3.40 -533.947301 3 1 iter: 12 18:31:30 -4.98 -3.50 -533.945485 3 1 iter: 13 18:32:31 -5.42 -3.68 -533.946108 2 1 iter: 14 18:33:32 -5.82 -3.97 -533.945779 2 1 iter: 15 18:34:33 -5.95 -3.99 -533.945354 2 1 iter: 16 18:35:34 -6.21 -3.76 -533.946416 2 1 iter: 17 18:36:35 -6.55 -4.13 -533.945944 2 1 iter: 18 18:37:35 -6.67 -4.15 -533.945832 2 1 iter: 19 18:38:35 -6.49 -4.05 -533.946129 2 1 iter: 20 18:39:28 -6.27 -4.26 -533.946279 2 1 iter: 21 18:40:21 -6.38 -4.38 -533.946063 2 1 iter: 22 18:41:13 -6.54 -4.36 -533.946611 2 1 iter: 23 18:42:05 -6.94 -4.32 -533.946264 2 1 iter: 24 18:42:57 -6.98 -4.41 -533.946219 2 1 iter: 25 18:43:49 -6.98 -4.51 -533.946374 1 1 iter: 26 18:44:41 -7.13 -4.62 -533.946409 2 1 iter: 27 18:45:34 -7.45 -4.56 -533.946234 2 1 Converged after 27 iterations. Dipole moment: (-57.961528, -47.989076, -0.788211) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +449.366407 Potential: -607.468484 External: +0.000000 XC: -399.564044 Entropy (-ST): -1.793646 Local: +24.616710 -------------------------- Free energy: -534.843057 Extrapolated: -533.946234 Dipole-layer corrected work functions: 5.685428, 8.076793 eV Fermi level: -6.88111 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.96944 0.47166 0 335 -6.88491 0.33966 0 336 -6.87414 0.32172 0 337 -6.84798 0.27861 1 334 -6.92372 0.40329 1 335 -6.89782 0.36112 1 336 -6.87842 0.32885 1 337 -6.85827 0.29543 Gap: 0.006 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 0.00085 0.00475 -0.34812 1 O -0.00048 -0.00375 0.46525 2 O -0.44722 -0.00192 -0.66302 3 O 0.44665 -0.00197 -0.66316 4 O -0.00173 0.00646 -0.00606 5 O 0.00683 0.08162 0.28115 6 O 0.00992 0.03325 -0.07771 7 O -0.00829 0.03422 -0.07216 8 O 0.00833 0.16779 -0.28086 9 O -0.00424 -0.06238 0.04946 10 O -0.02161 0.01422 0.00014 11 O 0.02197 0.00770 0.01747 12 O 0.01253 0.11993 -0.02418 13 O -0.34221 -0.01732 0.01593 14 O 0.00056 -0.00551 -0.32630 15 O -0.00074 -0.00466 0.50305 16 O -0.45324 -0.00360 -0.64925 17 O 0.45328 -0.00361 -0.64943 18 O -0.00411 0.00785 0.01239 19 O 0.00900 -0.11760 0.30250 20 O -0.04233 0.00099 -0.06646 21 O 0.04367 0.00120 -0.06223 22 O 0.00088 -0.21974 -0.29492 23 O 0.00524 0.03572 0.01937 24 O -0.00745 0.03663 0.01503 25 O -0.00816 0.04373 0.00306 26 O 0.00752 -0.01685 0.22803 27 O 0.10050 0.01799 0.07328 28 O -0.09976 0.02593 0.07989 29 O 0.00010 -0.00924 -0.32271 30 O -0.00054 0.00594 0.50267 31 O -0.45248 0.00624 -0.66034 32 O 0.45235 0.00629 -0.66052 33 O -0.00702 -0.02199 -0.01836 34 O 0.01075 -0.01492 0.44635 35 O 0.00112 -0.03143 -0.08790 36 O 0.00029 -0.03241 -0.08218 37 O -0.00544 -0.01403 -0.32146 38 O -0.00170 -0.00761 0.06818 39 O 0.01551 -0.00975 -0.01209 40 O -0.02555 -0.00767 -0.00260 41 O -0.27496 -0.01524 0.19581 42 O 0.28691 -0.03913 0.24603 43 O 0.00004 -0.00162 1.47477 44 O -0.00019 -0.00917 1.41288 45 O -0.00026 0.00847 1.41570 46 Ru 0.00033 -0.00043 1.64627 47 Ru 0.00109 0.05855 -2.42484 48 Ru 0.00132 0.00626 -0.00897 49 Ru -0.00486 0.04683 -0.35214 50 Ru -0.00218 0.08834 -0.09785 51 Ru -0.00326 0.10373 -0.05013 52 Ti 0.00483 -0.03071 0.05867 53 Ru -0.00720 -0.04478 0.06326 54 Ru 0.00014 -0.00226 1.63252 55 Ru 0.00076 0.00051 -2.38822 56 Ru 0.00236 -0.05840 0.29402 57 Ru -0.00357 0.08755 -0.24442 58 Ru -0.00733 -0.05523 -0.18472 59 Ru -0.00677 0.00758 0.07181 60 Ru 0.00093 0.24437 0.25679 61 Ru 0.00012 0.00413 1.64453 62 Ru 0.00069 -0.05677 -2.42421 63 Ru 0.00178 0.06092 0.27523 64 Ru -0.00459 -0.10251 -0.29904 65 Ru -0.00479 0.00544 -0.03869 66 Ru -0.00512 -0.13201 -0.10655 67 Ru 0.00163 -0.21675 -0.11205 68 O 0.02160 -0.10189 0.12840 69 O -0.00135 0.07350 0.07249 70 O 0.03088 0.00479 0.13217 71 O 0.35243 -0.01257 0.04669 72 Ti 0.00666 -0.18732 0.09763 73 Ti -0.00201 0.21378 0.04553 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199246 0.000422 20.129022 ( 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 -0.001109 -0.020170 23.367845 ( 0.0000, 0.0000, 0.0000) 9 O 3.202987 -0.009779 22.699689 ( 0.0000, 0.0000, 0.0000) 10 O 1.237131 1.549779 21.429657 ( 0.0000, 0.0000, 0.0000) 11 O 5.162555 1.551640 21.428793 ( 0.0000, 0.0000, 0.0000) 12 O 0.004323 0.050684 25.923739 ( 0.0000, 0.0000, 0.0000) 13 O 4.481183 1.558866 24.707903 ( 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 3.199647 3.115058 20.162560 ( 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 0.000192 3.123852 23.376718 ( 0.0000, 0.0000, 0.0000) 23 O 3.200729 3.105015 22.566797 ( 0.0000, 0.0000, 0.0000) 24 O 1.234122 4.676788 21.418482 ( 0.0000, 0.0000, 0.0000) 25 O 5.169321 4.677806 21.421120 ( 0.0000, 0.0000, 0.0000) 26 O 0.002820 3.062664 25.830076 ( 0.0000, 0.0000, 0.0000) 27 O 4.522565 4.722185 24.820061 ( 0.0000, 0.0000, 0.0000) 28 O 1.874062 4.721349 24.813884 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199366 6.212561 20.158622 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001180 6.205644 23.426471 ( 0.0000, 0.0000, 0.0000) 38 O 3.200153 6.232080 22.563777 ( 0.0000, 0.0000, 0.0000) 39 O 1.245554 7.774753 21.417651 ( 0.0000, 0.0000, 0.0000) 40 O 5.154976 7.772440 21.414999 ( 0.0000, 0.0000, 0.0000) 41 O 4.534497 7.717115 24.770775 ( 0.0000, 0.0000, 0.0000) 42 O 1.866243 7.718279 24.758459 ( 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 0.001683 -0.009061 21.405118 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200262 1.515501 21.455407 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198031 0.016563 25.050899 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000972 1.522575 24.817290 ( 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 0.003050 3.121886 21.413162 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201701 4.666187 21.437443 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000230 4.562351 24.618363 ( 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 0.003904 6.231203 21.452504 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200701 7.808626 21.448091 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001678 7.894823 24.628896 ( 0.0000, 0.0000, 0.0000) 68 O 3.189536 6.296419 26.793896 ( 0.0000, 0.0000, 0.0000) 69 O 3.193949 3.040012 26.777783 ( 0.0000, 0.0000, 0.0000) 70 O 3.187790 -0.001455 26.691561 ( 0.0000, 0.0000, 0.0000) 71 O 1.915440 1.557996 24.700511 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197048 6.237487 25.157174 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197969 3.084368 25.146936 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:47:39 -2.03 +inf -534.189143 3 1 iter: 2 18:48:31 -2.09 -2.42 -552.102941 3 1 iter: 3 18:49:23 -2.40 -1.46 -534.842892 3 1 iter: 4 18:50:16 -2.60 -2.20 -534.034416 3 1 iter: 5 18:51:08 -3.37 -2.66 -534.006531 3 1 iter: 6 18:52:00 -3.92 -2.85 -533.987321 3 1 iter: 7 18:52:52 -4.13 -3.22 -533.984614 3 1 iter: 8 18:53:44 -4.46 -3.21 -534.007024 3 1 iter: 9 18:54:36 -4.62 -2.94 -533.981504 3 1 iter: 10 18:55:29 -4.70 -3.42 -533.988859 3 1 iter: 11 18:56:21 -4.87 -3.27 -533.991884 3 1 iter: 12 18:57:13 -5.05 -3.14 -533.987259 3 1 iter: 13 18:58:05 -5.17 -3.28 -533.982087 3 1 iter: 14 18:58:57 -5.22 -3.59 -533.981681 2 1 iter: 15 18:59:49 -5.27 -3.65 -533.979476 2 1 iter: 16 19:00:41 -5.82 -3.97 -533.979383 2 1 iter: 17 19:01:34 -6.15 -3.83 -533.980376 2 1 iter: 18 19:02:26 -6.33 -3.91 -533.980144 2 1 iter: 19 19:03:18 -6.34 -4.03 -533.979125 2 1 iter: 20 19:04:10 -6.23 -3.91 -533.979774 2 1 iter: 21 19:05:02 -6.42 -4.32 -533.979998 2 1 iter: 22 19:05:55 -6.91 -4.49 -533.980019 2 1 iter: 23 19:06:47 -7.29 -4.53 -533.979675 2 1 iter: 24 19:07:40 -7.38 -4.39 -533.979851 2 1 iter: 25 19:08:32 -7.79 -4.76 -533.979931 2 1 Converged after 25 iterations. Dipole moment: (-57.996900, -48.897717, -0.792558) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +448.330916 Potential: -606.673000 External: +0.000000 XC: -399.374898 Entropy (-ST): -1.796284 Local: +24.635193 -------------------------- Free energy: -534.878073 Extrapolated: -533.979931 Dipole-layer corrected work functions: 5.685181, 8.089735 eV Fermi level: -6.88746 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.97573 0.47160 0 335 -6.88384 0.32730 0 336 -6.88126 0.32301 0 337 -6.85491 0.27957 1 334 -6.93068 0.40428 1 335 -6.90347 0.35996 1 336 -6.88507 0.32936 1 337 -6.86640 0.29837 No gap Forces in eV/Ang: 0 O 0.00081 0.00284 -0.34272 1 O -0.00043 -0.00465 0.45632 2 O -0.44724 -0.00171 -0.66238 3 O 0.44669 -0.00175 -0.66250 4 O -0.00112 0.01280 0.01946 5 O 0.00566 0.08297 0.24042 6 O 0.00705 0.03177 -0.07420 7 O -0.00550 0.03257 -0.06920 8 O 0.00223 0.11482 -0.12744 9 O -0.00787 -0.05174 -0.07091 10 O 0.02684 0.01874 -0.06100 11 O -0.02661 0.01187 -0.04457 12 O 0.01006 -0.00620 -0.01260 13 O -0.09840 -0.02210 0.00481 14 O 0.00056 -0.00475 -0.32261 15 O -0.00062 -0.00477 0.50195 16 O -0.45316 -0.00398 -0.64948 17 O 0.45320 -0.00402 -0.64963 18 O -0.00287 0.00444 0.00998 19 O 0.00765 -0.11996 0.24109 20 O -0.03998 0.00045 -0.06635 21 O 0.04110 0.00056 -0.06259 22 O 0.00083 -0.03844 -0.02582 23 O 0.00783 0.04614 0.00319 24 O -0.00844 -0.01055 -0.01635 25 O -0.00197 -0.00916 -0.02718 26 O 0.00823 -0.02815 0.05166 27 O -0.03852 -0.02357 0.05629 28 O 0.04190 -0.02492 0.05737 29 O 0.00008 -0.00672 -0.31848 30 O -0.00038 0.00669 0.49616 31 O -0.45297 0.00655 -0.65980 32 O 0.45285 0.00661 -0.65994 33 O -0.00635 -0.02520 -0.01257 34 O 0.01036 -0.00511 0.44018 35 O -0.00025 -0.02956 -0.08583 36 O 0.00141 -0.03028 -0.08073 37 O -0.00134 0.05490 -0.17504 38 O 0.00023 -0.02028 0.04200 39 O -0.00758 0.00261 -0.04255 40 O 0.00017 0.00590 -0.03125 41 O -0.08602 0.04018 0.14113 42 O 0.08486 0.04768 0.12191 43 O 0.00004 -0.00188 1.47215 44 O -0.00014 -0.00827 1.41259 45 O -0.00026 0.00771 1.41641 46 Ru 0.00028 -0.00019 1.64616 47 Ru 0.00101 0.05551 -2.42100 48 Ru 0.00113 0.01074 -0.01287 49 Ru -0.00442 0.03662 -0.38462 50 Ru -0.00154 0.02455 -0.05145 51 Ru -0.00185 -0.00285 0.08295 52 Ti 0.00123 -0.06319 0.07572 53 Ru 0.00358 0.11996 0.01332 54 Ru 0.00013 -0.00226 1.63327 55 Ru 0.00064 -0.00072 -2.38610 56 Ru 0.00193 -0.05229 0.28825 57 Ru -0.00342 0.10233 -0.27180 58 Ru -0.00535 0.02131 -0.02082 59 Ru -0.00592 0.00946 0.07039 60 Ru 0.00227 -0.04033 0.16259 61 Ru 0.00013 0.00404 1.64553 62 Ru 0.00060 -0.05220 -2.42033 63 Ru 0.00124 0.05034 0.25730 64 Ru -0.00421 -0.10820 -0.31529 65 Ru -0.00664 -0.02726 -0.10386 66 Ru -0.00563 -0.00046 0.04570 67 Ru 0.00464 -0.19652 0.01033 68 O -0.00022 -0.14810 0.15809 69 O -0.00091 0.09806 0.06498 70 O 0.02551 0.01301 0.13902 71 O 0.12301 -0.01998 0.04398 72 Ti 0.00569 -0.12209 0.15405 73 Ti -0.00514 0.13151 0.06070 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199167 0.000709 20.129053 ( 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 -0.000790 -0.016762 23.361011 ( 0.0000, 0.0000, 0.0000) 9 O 3.202596 -0.012385 22.696032 ( 0.0000, 0.0000, 0.0000) 10 O 1.236772 1.550353 21.429111 ( 0.0000, 0.0000, 0.0000) 11 O 5.162873 1.551982 21.428927 ( 0.0000, 0.0000, 0.0000) 12 O 0.004746 0.056251 25.919884 ( 0.0000, 0.0000, 0.0000) 13 O 4.474966 1.561224 24.707994 ( 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 3.199489 3.115456 20.162835 ( 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 0.000237 3.119010 23.369689 ( 0.0000, 0.0000, 0.0000) 23 O 3.200960 3.106531 22.567909 ( 0.0000, 0.0000, 0.0000) 24 O 1.234014 4.678034 21.418670 ( 0.0000, 0.0000, 0.0000) 25 O 5.168797 4.679210 21.420810 ( 0.0000, 0.0000, 0.0000) 26 O 0.003168 3.061258 25.837930 ( 0.0000, 0.0000, 0.0000) 27 O 4.526810 4.724987 24.824970 ( 0.0000, 0.0000, 0.0000) 28 O 1.869981 4.724163 24.818948 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.199064 6.211532 20.157811 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000975 6.206551 23.418609 ( 0.0000, 0.0000, 0.0000) 38 O 3.200047 6.231727 22.566583 ( 0.0000, 0.0000, 0.0000) 39 O 1.245820 7.774349 21.416649 ( 0.0000, 0.0000, 0.0000) 40 O 5.154340 7.772122 21.414395 ( 0.0000, 0.0000, 0.0000) 41 O 4.532572 7.711620 24.780300 ( 0.0000, 0.0000, 0.0000) 42 O 1.868381 7.712933 24.768084 ( 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 0.001614 -0.007516 21.402357 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200149 1.517716 21.455152 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198114 0.015540 25.056518 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000903 1.525533 24.821778 ( 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 0.002782 3.121844 21.407600 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201400 4.666533 21.439967 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000286 4.560767 24.618556 ( 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 0.003653 6.231398 21.450429 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200475 7.805448 21.445930 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001803 7.889972 24.620232 ( 0.0000, 0.0000, 0.0000) 68 O 3.190258 6.289967 26.799348 ( 0.0000, 0.0000, 0.0000) 69 O 3.193862 3.044505 26.780427 ( 0.0000, 0.0000, 0.0000) 70 O 3.188814 -0.001365 26.698054 ( 0.0000, 0.0000, 0.0000) 71 O 1.922143 1.560163 24.702262 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197305 6.233290 25.162005 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197898 3.088625 25.149440 ( 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 19:11:04 -2.43 +inf -534.611841 3 1 iter: 2 19:12:08 -1.65 -2.18 -595.005494 34 1 iter: 3 19:13:11 -2.34 -1.22 -548.877697 28 1 iter: 4 19:14:15 -2.09 -1.55 -534.361215 4 1 iter: 5 19:15:18 -2.76 -2.44 -534.058027 3 1 iter: 6 19:16:21 -3.26 -2.71 -534.007551 3 1 iter: 7 19:17:25 -3.50 -3.14 -534.001390 3 1 iter: 8 19:18:28 -4.35 -2.95 -533.999104 3 1 iter: 9 19:19:32 -4.37 -3.32 -534.007310 3 1 iter: 10 19:20:35 -4.61 -3.09 -533.994290 3 1 iter: 11 19:21:39 -4.93 -3.49 -533.994349 2 1 iter: 12 19:22:42 -5.04 -3.48 -533.993258 2 1 iter: 13 19:23:45 -4.89 -3.58 -533.989597 3 1 iter: 14 19:24:49 -5.23 -3.80 -533.989288 3 1 iter: 15 19:25:52 -5.63 -3.47 -533.989768 2 1 iter: 16 19:26:55 -5.95 -3.95 -533.989474 2 1 iter: 17 19:27:58 -6.13 -3.86 -533.989277 2 1 iter: 18 19:29:02 -6.09 -3.76 -533.989887 2 1 iter: 19 19:30:05 -6.46 -4.09 -533.989986 2 1 iter: 20 19:31:08 -6.56 -4.26 -533.990154 2 1 iter: 21 19:32:12 -6.61 -4.25 -533.990682 2 1 iter: 22 19:33:15 -7.26 -4.37 -533.990572 2 1 iter: 23 19:34:18 -7.47 -4.48 -533.990296 2 1 Converged after 23 iterations. Dipole moment: (-58.032771, -49.400908, -0.794386) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +447.526682 Potential: -606.044281 External: +0.000000 XC: -399.218963 Entropy (-ST): -1.798825 Local: +24.645678 -------------------------- Free energy: -534.889708 Extrapolated: -533.990296 Dipole-layer corrected work functions: 5.685950, 8.096050 eV Fermi level: -6.89100 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.97860 0.47067 0 335 -6.88598 0.32496 0 336 -6.88557 0.32429 0 337 -6.85823 0.27920 1 334 -6.93471 0.40504 1 335 -6.90670 0.35945 1 336 -6.88954 0.33090 1 337 -6.87009 0.29862 No gap Forces in eV/Ang: 0 O 0.00075 0.00360 -0.34133 1 O -0.00041 -0.00527 0.45516 2 O -0.44731 -0.00138 -0.66232 3 O 0.44678 -0.00143 -0.66243 4 O -0.00066 0.01406 0.03640 5 O 0.00472 0.08559 0.21268 6 O 0.00514 0.03145 -0.07356 7 O -0.00364 0.03208 -0.06912 8 O 0.00289 0.05666 0.00221 9 O -0.01197 -0.03357 -0.09094 10 O 0.04687 0.02207 -0.09139 11 O -0.04660 0.01578 -0.07868 12 O 0.01018 -0.07758 -0.04212 13 O 0.03399 -0.01626 -0.00134 14 O 0.00056 -0.00416 -0.32237 15 O -0.00054 -0.00493 0.50352 16 O -0.45297 -0.00414 -0.64993 17 O 0.45300 -0.00419 -0.65011 18 O -0.00175 0.00146 0.01026 19 O 0.00649 -0.11682 0.20760 20 O -0.03884 -0.00020 -0.06759 21 O 0.03980 -0.00021 -0.06424 22 O 0.00233 0.05193 0.08620 23 O 0.00957 0.04266 0.00992 24 O -0.00503 -0.03105 -0.03389 25 O -0.00240 -0.03440 -0.04347 26 O 0.01009 -0.02094 0.01033 27 O -0.07867 -0.04659 0.03534 28 O 0.08189 -0.04313 0.03927 29 O 0.00005 -0.00571 -0.31892 30 O -0.00025 0.00726 0.49430 31 O -0.45310 0.00643 -0.65980 32 O 0.45300 0.00650 -0.65996 33 O -0.00484 -0.02026 -0.00435 34 O 0.00977 0.00103 0.42847 35 O -0.00108 -0.02872 -0.08562 36 O 0.00207 -0.02918 -0.08111 37 O -0.00103 0.07234 -0.07882 38 O 0.00235 -0.01864 0.03650 39 O -0.02160 0.00713 -0.05611 40 O 0.01674 0.01175 -0.04736 41 O 0.00756 0.09219 0.09259 42 O -0.00578 0.07332 0.09751 43 O 0.00003 -0.00165 1.47000 44 O -0.00009 -0.00773 1.41173 45 O -0.00026 0.00696 1.41654 46 Ru 0.00025 0.00023 1.64454 47 Ru 0.00093 0.05422 -2.42246 48 Ru 0.00116 0.01435 -0.00851 49 Ru -0.00409 0.03088 -0.40394 50 Ru -0.00097 -0.01038 -0.01742 51 Ru -0.00099 -0.03229 0.10316 52 Ti 0.00114 -0.06816 0.10742 53 Ru 0.00901 0.10745 -0.03911 54 Ru 0.00011 -0.00221 1.63197 55 Ru 0.00055 -0.00172 -2.38880 56 Ru 0.00171 -0.04805 0.29327 57 Ru -0.00328 0.10603 -0.29132 58 Ru -0.00367 0.03394 0.06274 59 Ru -0.00526 0.00937 0.04133 60 Ru 0.00248 -0.11337 0.08387 61 Ru 0.00014 0.00353 1.64453 62 Ru 0.00054 -0.04977 -2.42103 63 Ru 0.00086 0.04237 0.25185 64 Ru -0.00392 -0.11004 -0.33007 65 Ru -0.00680 -0.03489 -0.12303 66 Ru -0.00496 0.03614 0.08928 67 Ru 0.00071 -0.10363 0.04536 68 O -0.00901 -0.15698 0.14989 69 O -0.00303 0.09986 0.06427 70 O 0.01329 0.01867 0.12380 71 O -0.01691 -0.01653 0.02776 72 Ti 0.00340 -0.07069 0.17699 73 Ti -0.00410 0.06257 0.06088 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ti ORu O O 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 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 3.199100 0.001176 20.129795 ( 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 -0.000494 -0.013405 23.356476 ( 0.0000, 0.0000, 0.0000) 9 O 3.202079 -0.014805 22.692142 ( 0.0000, 0.0000, 0.0000) 10 O 1.237388 1.551192 21.426959 ( 0.0000, 0.0000, 0.0000) 11 O 5.162231 1.552539 21.427482 ( 0.0000, 0.0000, 0.0000) 12 O 0.005230 0.058771 25.916319 ( 0.0000, 0.0000, 0.0000) 13 O 4.471012 1.562536 24.708026 ( 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 3.199346 3.115748 20.163248 ( 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 0.000320 3.116565 23.366383 ( 0.0000, 0.0000, 0.0000) 23 O 3.201311 3.108385 22.568950 ( 0.0000, 0.0000, 0.0000) 24 O 1.233857 4.678328 21.418143 ( 0.0000, 0.0000, 0.0000) 25 O 5.168371 4.679539 21.419751 ( 0.0000, 0.0000, 0.0000) 26 O 0.003615 3.059924 25.843965 ( 0.0000, 0.0000, 0.0000) 27 O 4.528259 4.725945 24.829019 ( 0.0000, 0.0000, 0.0000) 28 O 1.868711 4.725218 24.823193 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198764 6.210458 20.157189 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000802 6.208510 23.411542 ( 0.0000, 0.0000, 0.0000) 38 O 3.200023 6.231154 22.569291 ( 0.0000, 0.0000, 0.0000) 39 O 1.245580 7.774190 21.414876 ( 0.0000, 0.0000, 0.0000) 40 O 5.154231 7.772117 21.413055 ( 0.0000, 0.0000, 0.0000) 41 O 4.530981 7.709805 24.788727 ( 0.0000, 0.0000, 0.0000) 42 O 1.870160 7.710726 24.776819 ( 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 0.001547 -0.006571 21.400127 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200051 1.518794 21.456722 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198204 0.013494 25.062543 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001024 1.528938 24.823874 ( 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 0.002528 3.122246 21.404890 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201091 4.666950 21.442416 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000368 4.558099 24.620399 ( 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 0.003350 6.230905 21.446647 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200224 7.803747 21.445957 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001890 7.884893 24.615051 ( 0.0000, 0.0000, 0.0000) 68 O 3.190598 6.282492 26.805996 ( 0.0000, 0.0000, 0.0000) 69 O 3.193732 3.049492 26.783548 ( 0.0000, 0.0000, 0.0000) 70 O 3.189743 -0.000931 26.704822 ( 0.0000, 0.0000, 0.0000) 71 O 1.926722 1.561299 24.703963 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197544 6.228951 25.168747 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197782 3.092853 25.152296 ( 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 19:36:48 -2.59 +inf -534.022194 3 1 iter: 2 19:37:49 -2.91 -2.82 -535.672222 3 1 iter: 3 19:38:50 -3.12 -2.04 -534.178375 3 1 iter: 4 19:39:51 -3.67 -2.44 -534.002760 3 1 iter: 5 19:40:51 -4.40 -3.34 -534.004484 3 1 iter: 6 19:41:52 -4.84 -3.30 -533.999786 3 1 iter: 7 19:42:52 -5.00 -3.53 -533.998063 2 1 iter: 8 19:43:53 -5.25 -3.70 -533.998805 2 1 iter: 9 19:44:54 -5.46 -3.69 -533.996838 2 1 iter: 10 19:45:55 -5.72 -3.75 -533.997095 2 1 iter: 11 19:46:55 -5.65 -3.73 -533.999458 2 1 iter: 12 19:47:56 -5.74 -3.65 -533.997030 2 1 iter: 13 19:48:57 -6.10 -4.16 -533.996816 2 1 iter: 14 19:49:58 -6.55 -4.11 -533.997281 2 1 iter: 15 19:50:59 -6.88 -4.36 -533.997014 2 1 iter: 16 19:51:59 -7.08 -4.32 -533.996903 2 1 iter: 17 19:53:00 -7.20 -4.14 -533.997115 2 1 iter: 18 19:54:01 -7.22 -4.40 -533.997210 2 1 iter: 19 19:55:01 -7.32 -4.52 -533.997034 2 1 iter: 20 19:56:01 -7.29 -4.37 -533.997407 2 1 iter: 21 19:57:02 -7.44 -4.69 -533.997371 2 1 Converged after 21 iterations. Dipole moment: (-58.082206, -49.676990, -0.797185) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +446.684466 Potential: -605.360889 External: +0.000000 XC: -399.070205 Entropy (-ST): -1.800970 Local: +24.649742 -------------------------- Free energy: -534.897857 Extrapolated: -533.997371 Dipole-layer corrected work functions: 5.685530, 8.104122 eV Fermi level: -6.89483 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.98230 0.47049 0 335 -6.89042 0.32600 0 336 -6.88980 0.32496 0 337 -6.86238 0.27972 1 334 -6.93859 0.40513 1 335 -6.91055 0.35949 1 336 -6.89384 0.33169 1 337 -6.87401 0.29876 No gap Forces in eV/Ang: 0 O 0.00070 0.00538 -0.33836 1 O -0.00041 -0.00641 0.45681 2 O -0.44712 -0.00132 -0.66189 3 O 0.44664 -0.00135 -0.66199 4 O -0.00050 0.00905 0.04620 5 O 0.00405 0.08848 0.18736 6 O 0.00368 0.03138 -0.07309 7 O -0.00232 0.03184 -0.06905 8 O 0.00238 -0.00086 0.12538 9 O -0.01068 -0.00059 -0.05637 10 O 0.04349 0.02147 -0.09230 11 O -0.04486 0.01649 -0.08619 12 O 0.01000 -0.11794 -0.08595 13 O 0.12727 -0.01150 0.00489 14 O 0.00055 -0.00440 -0.32059 15 O -0.00047 -0.00499 0.50507 16 O -0.45244 -0.00385 -0.64994 17 O 0.45247 -0.00392 -0.65007 18 O -0.00052 0.00245 0.00885 19 O 0.00558 -0.11159 0.18635 20 O -0.03707 -0.00047 -0.06883 21 O 0.03785 -0.00064 -0.06580 22 O 0.00287 0.09366 0.12561 23 O 0.01017 0.02312 0.02508 24 O 0.00091 -0.03834 -0.04138 25 O -0.00635 -0.04425 -0.04776 26 O 0.00820 -0.00876 0.01582 27 O -0.07833 -0.05612 0.01762 28 O 0.07937 -0.05489 0.01874 29 O 0.00007 -0.00514 -0.31808 30 O -0.00012 0.00823 0.49349 31 O -0.45284 0.00608 -0.65950 32 O 0.45277 0.00617 -0.65961 33 O -0.00223 -0.01174 0.00704 34 O 0.00907 0.00437 0.40711 35 O -0.00200 -0.02844 -0.08418 36 O 0.00276 -0.02862 -0.08010 37 O -0.00048 0.03043 0.03339 38 O 0.00456 -0.00955 0.03099 39 O -0.02755 0.00761 -0.05165 40 O 0.02656 0.01357 -0.04859 41 O 0.09144 0.12547 0.00902 42 O -0.09022 0.10736 0.04963 43 O -0.00001 -0.00222 1.47088 44 O -0.00004 -0.00714 1.41455 45 O -0.00025 0.00705 1.41914 46 Ru 0.00019 -0.00033 1.64477 47 Ru 0.00087 0.05247 -2.41876 48 Ru 0.00118 0.01692 0.00749 49 Ru -0.00362 0.02651 -0.41130 50 Ru -0.00012 -0.01569 0.00833 51 Ru -0.00018 -0.02286 0.07303 52 Ti 0.00193 -0.04395 0.14398 53 Ru 0.00944 0.04011 -0.04876 54 Ru 0.00009 -0.00188 1.63231 55 Ru 0.00046 -0.00141 -2.38677 56 Ru 0.00143 -0.04502 0.30656 57 Ru -0.00307 0.10444 -0.30449 58 Ru -0.00193 0.01311 0.09190 59 Ru -0.00422 0.01084 0.01725 60 Ru 0.00230 -0.08276 0.03336 61 Ru 0.00014 0.00361 1.64515 62 Ru 0.00050 -0.04830 -2.41809 63 Ru 0.00044 0.03678 0.25485 64 Ru -0.00351 -0.10937 -0.34191 65 Ru -0.00616 -0.02600 -0.10743 66 Ru -0.00390 0.02406 0.08283 67 Ru 0.00012 -0.02451 0.04180 68 O -0.00728 -0.11588 0.13232 69 O -0.00345 0.08314 0.05210 70 O 0.01016 0.02275 0.08037 71 O -0.12838 -0.00851 0.00647 72 Ti 0.00290 -0.01947 0.18522 73 Ti -0.00153 -0.01022 0.06722 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ti ORu O O 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 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 3.199047 0.001733 20.131389 ( 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 -0.000260 -0.010527 23.355676 ( 0.0000, 0.0000, 0.0000) 9 O 3.201512 -0.016488 22.688995 ( 0.0000, 0.0000, 0.0000) 10 O 1.238872 1.552287 21.423237 ( 0.0000, 0.0000, 0.0000) 11 O 5.160704 1.553311 21.424400 ( 0.0000, 0.0000, 0.0000) 12 O 0.005776 0.057469 25.912693 ( 0.0000, 0.0000, 0.0000) 13 O 4.470172 1.562496 24.708220 ( 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 3.199236 3.115971 20.163787 ( 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 0.000436 3.116788 23.367083 ( 0.0000, 0.0000, 0.0000) 23 O 3.201794 3.110261 22.570089 ( 0.0000, 0.0000, 0.0000) 24 O 1.233713 4.677536 21.416811 ( 0.0000, 0.0000, 0.0000) 25 O 5.168004 4.678643 21.417909 ( 0.0000, 0.0000, 0.0000) 26 O 0.004105 3.058863 25.848196 ( 0.0000, 0.0000, 0.0000) 27 O 4.526714 4.724674 24.831818 ( 0.0000, 0.0000, 0.0000) 28 O 1.870406 4.724022 24.826123 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198506 6.209451 20.156944 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000684 6.210583 23.406682 ( 0.0000, 0.0000, 0.0000) 38 O 3.200122 6.230477 22.571765 ( 0.0000, 0.0000, 0.0000) 39 O 1.244781 7.774296 21.412455 ( 0.0000, 0.0000, 0.0000) 40 O 5.154763 7.772469 21.411019 ( 0.0000, 0.0000, 0.0000) 41 O 4.530398 7.712637 24.794436 ( 0.0000, 0.0000, 0.0000) 42 O 1.870836 7.712946 24.783488 ( 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 0.001495 -0.006011 21.398664 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199980 1.519011 21.459694 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198317 0.010802 25.069256 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001312 1.531751 24.823533 ( 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 0.002309 3.122617 21.405277 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200787 4.667487 21.444667 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000477 4.555755 24.624435 ( 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 0.003004 6.229838 21.441377 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199960 7.803193 21.448037 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001981 7.879850 24.613855 ( 0.0000, 0.0000, 0.0000) 68 O 3.190612 6.274907 26.813796 ( 0.0000, 0.0000, 0.0000) 69 O 3.193577 3.054632 26.786948 ( 0.0000, 0.0000, 0.0000) 70 O 3.190666 -0.000061 26.711150 ( 0.0000, 0.0000, 0.0000) 71 O 1.928075 1.561231 24.705355 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197783 6.224875 25.177663 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197645 3.096381 25.155716 ( 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 19:59:16 -2.60 +inf -534.425691 3 1 iter: 2 20:00:17 -1.80 -2.25 -578.171901 34 1 iter: 3 20:01:18 -2.37 -1.26 -542.320678 3 1 iter: 4 20:02:19 -2.23 -1.67 -534.131400 4 1 iter: 5 20:03:19 -2.99 -2.67 -534.042983 3 1 iter: 6 20:04:20 -3.54 -2.84 -534.015992 3 1 iter: 7 20:05:21 -3.79 -3.24 -534.011451 3 1 iter: 8 20:06:21 -4.56 -3.05 -534.014485 3 1 iter: 9 20:07:22 -4.47 -3.28 -534.013812 3 1 iter: 10 20:08:22 -4.85 -3.27 -534.011047 3 1 iter: 11 20:09:23 -5.04 -3.37 -534.007034 2 1 iter: 12 20:10:23 -5.16 -3.70 -534.006646 2 1 iter: 13 20:11:23 -5.44 -3.65 -534.004987 2 1 iter: 14 20:12:24 -5.52 -3.94 -534.004484 2 1 iter: 15 20:13:19 -5.88 -3.95 -534.006493 3 1 iter: 16 20:14:12 -5.80 -3.80 -534.004215 2 1 iter: 17 20:15:04 -6.29 -3.95 -534.004461 2 1 iter: 18 20:15:56 -6.51 -4.05 -534.004769 2 1 iter: 19 20:16:49 -6.55 -4.36 -534.004548 2 1 iter: 20 20:17:41 -6.74 -4.10 -534.004772 2 1 iter: 21 20:18:33 -6.72 -4.39 -534.005438 2 1 iter: 22 20:19:25 -7.20 -4.34 -534.004945 2 1 iter: 23 20:20:18 -7.43 -4.69 -534.005072 2 1 Converged after 23 iterations. Dipole moment: (-58.143929, -49.734783, -0.797914) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +445.984440 Potential: -604.790885 External: +0.000000 XC: -398.947635 Entropy (-ST): -1.803841 Local: +24.650929 -------------------------- Free energy: -534.906993 Extrapolated: -534.005072 Dipole-layer corrected work functions: 5.685840, 8.106641 eV Fermi level: -6.89624 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.98315 0.46970 0 335 -6.89394 0.32949 0 336 -6.89240 0.32693 0 337 -6.86514 0.28191 1 334 -6.93999 0.40511 1 335 -6.91190 0.35938 1 336 -6.89524 0.33166 1 337 -6.87592 0.29958 No gap Forces in eV/Ang: 0 O 0.00058 0.00785 -0.33573 1 O -0.00044 -0.00692 0.46107 2 O -0.44719 -0.00126 -0.66223 3 O 0.44675 -0.00129 -0.66231 4 O -0.00045 0.00251 0.03868 5 O 0.00347 0.09290 0.17119 6 O 0.00204 0.03137 -0.07327 7 O -0.00081 0.03169 -0.06968 8 O 0.00337 -0.04512 0.15338 9 O -0.00881 0.01603 -0.00821 10 O 0.01724 0.01703 -0.07029 11 O -0.02507 0.01380 -0.07269 12 O 0.01022 -0.07251 -0.11641 13 O 0.14129 0.00601 0.01135 14 O 0.00050 -0.00484 -0.31888 15 O -0.00042 -0.00528 0.50698 16 O -0.45207 -0.00359 -0.65060 17 O 0.45209 -0.00367 -0.65073 18 O 0.00005 0.00110 0.00616 19 O 0.00477 -0.10700 0.18860 20 O -0.03620 -0.00089 -0.07062 21 O 0.03682 -0.00124 -0.06791 22 O 0.00364 0.08459 0.11159 23 O 0.00927 0.00514 0.04248 24 O 0.00427 -0.02870 -0.03925 25 O -0.01145 -0.03417 -0.04428 26 O 0.00501 -0.00474 0.03693 27 O -0.04360 -0.04873 0.01756 28 O 0.04869 -0.04767 0.02085 29 O 0.00006 -0.00525 -0.31787 30 O -0.00003 0.00886 0.49438 31 O -0.45262 0.00574 -0.65996 32 O 0.45256 0.00583 -0.66005 33 O -0.00035 0.00106 0.01600 34 O 0.00816 0.00529 0.38341 35 O -0.00349 -0.02802 -0.08285 36 O 0.00406 -0.02795 -0.07926 37 O -0.00105 0.00887 0.09227 38 O 0.00464 -0.00076 0.02887 39 O -0.02480 0.00279 -0.03558 40 O 0.02725 0.00935 -0.03896 41 O 0.08570 0.08997 0.00486 42 O -0.09003 0.07053 0.04652 43 O -0.00005 -0.00228 1.46908 44 O 0.00002 -0.00703 1.41425 45 O -0.00023 0.00711 1.41858 46 Ru 0.00015 -0.00054 1.64399 47 Ru 0.00077 0.05117 -2.42020 48 Ru 0.00139 0.01918 0.03137 49 Ru -0.00313 0.02633 -0.41199 50 Ru 0.00055 -0.00893 0.03119 51 Ru 0.00027 0.01187 0.00128 52 Ti 0.00238 0.00487 0.11401 53 Ru 0.00410 -0.05109 -0.03395 54 Ru 0.00007 -0.00187 1.63132 55 Ru 0.00037 -0.00116 -2.38934 56 Ru 0.00123 -0.04329 0.32347 57 Ru -0.00281 0.09481 -0.31493 58 Ru 0.00023 -0.01150 0.07045 59 Ru -0.00234 0.00298 -0.01504 60 Ru 0.00122 -0.01050 -0.00496 61 Ru 0.00013 0.00354 1.64442 62 Ru 0.00047 -0.04728 -2.41971 63 Ru 0.00016 0.03295 0.26227 64 Ru -0.00307 -0.10441 -0.35371 65 Ru -0.00399 -0.01301 -0.04971 66 Ru -0.00183 -0.00936 0.03565 67 Ru 0.00040 0.05898 0.00731 68 O -0.01522 -0.08407 0.17170 69 O -0.00722 0.06188 0.04414 70 O 0.01189 0.02477 0.08045 71 O -0.14391 0.01227 0.00024 72 Ti 0.00218 0.03068 0.13754 73 Ti 0.00176 -0.07630 0.04532 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O Ti O O O Ru O Ti ORu O O 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 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 3.198933 0.002710 20.134832 ( 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 0.000272 -0.006649 23.356808 ( 0.0000, 0.0000, 0.0000) 9 O 3.200298 -0.019296 22.683047 ( 0.0000, 0.0000, 0.0000) 10 O 1.241410 1.554550 21.415549 ( 0.0000, 0.0000, 0.0000) 11 O 5.157832 1.554941 21.417758 ( 0.0000, 0.0000, 0.0000) 12 O 0.007011 0.055176 25.902965 ( 0.0000, 0.0000, 0.0000) 13 O 4.471275 1.563264 24.708866 ( 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 3.199029 3.116420 20.164832 ( 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 0.000730 3.118306 23.369597 ( 0.0000, 0.0000, 0.0000) 23 O 3.202840 3.113622 22.573322 ( 0.0000, 0.0000, 0.0000) 24 O 1.233579 4.675882 21.413742 ( 0.0000, 0.0000, 0.0000) 25 O 5.166983 4.676727 21.413790 ( 0.0000, 0.0000, 0.0000) 26 O 0.005065 3.056705 25.857466 ( 0.0000, 0.0000, 0.0000) 27 O 4.524276 4.722136 24.837862 ( 0.0000, 0.0000, 0.0000) 28 O 1.873298 4.721643 24.832535 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198030 6.207739 20.156833 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000425 6.214399 23.399957 ( 0.0000, 0.0000, 0.0000) 38 O 3.200368 6.229339 22.577017 ( 0.0000, 0.0000, 0.0000) 39 O 1.242955 7.774413 21.407574 ( 0.0000, 0.0000, 0.0000) 40 O 5.156169 7.773165 21.406713 ( 0.0000, 0.0000, 0.0000) 41 O 4.531208 7.717744 24.805977 ( 0.0000, 0.0000, 0.0000) 42 O 1.870058 7.716594 24.797447 ( 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 0.001415 -0.005041 21.396727 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199852 1.520296 21.463978 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198569 0.006791 25.083753 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001824 1.535289 24.823292 ( 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 0.001926 3.122890 21.406362 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200195 4.668404 21.448163 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000686 4.551412 24.630260 ( 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 0.002312 6.227902 21.431722 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199460 7.801290 21.451540 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002163 7.872867 24.609991 ( 0.0000, 0.0000, 0.0000) 68 O 3.190276 6.259332 26.832309 ( 0.0000, 0.0000, 0.0000) 69 O 3.193088 3.065281 26.794020 ( 0.0000, 0.0000, 0.0000) 70 O 3.192679 0.001986 26.724824 ( 0.0000, 0.0000, 0.0000) 71 O 1.927908 1.562107 24.707992 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198266 6.218702 25.195947 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197477 3.100428 25.162617 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:22:15 -2.05 +inf -534.782567 4 1 iter: 2 20:23:07 -1.56 -2.14 -604.831722 35 1 iter: 3 20:23:59 -2.15 -1.20 -549.734538 35 1 iter: 4 20:24:51 -1.99 -1.54 -534.352617 4 1 iter: 5 20:25:43 -2.66 -2.45 -534.077292 4 1 iter: 6 20:26:35 -3.17 -2.70 -534.030996 3 1 iter: 7 20:27:27 -3.50 -3.05 -534.039828 3 1 iter: 8 20:28:19 -4.15 -2.85 -534.032054 3 1 iter: 9 20:29:12 -3.82 -3.09 -534.045938 3 1 iter: 10 20:30:04 -4.20 -2.91 -534.029527 3 1 iter: 11 20:30:56 -4.43 -3.08 -534.018231 2 1 iter: 12 20:31:48 -4.65 -3.43 -534.025467 3 1 iter: 13 20:32:40 -4.74 -3.13 -534.015918 3 1 iter: 14 20:33:32 -4.59 -3.56 -534.012748 2 1 iter: 15 20:34:24 -5.08 -3.48 -534.017376 3 1 iter: 16 20:35:16 -5.16 -3.50 -534.013451 3 1 iter: 17 20:36:14 -5.40 -3.87 -534.013162 2 1 iter: 18 20:37:17 -5.79 -3.69 -534.013808 2 1 iter: 19 20:38:20 -5.99 -3.94 -534.013524 3 1 iter: 20 20:39:23 -5.99 -3.92 -534.013675 2 1 iter: 21 20:40:26 -6.00 -4.03 -534.014235 2 1 iter: 22 20:41:29 -6.37 -4.47 -534.014420 2 1 iter: 23 20:42:32 -6.90 -4.27 -534.013886 2 1 iter: 24 20:43:35 -6.83 -4.35 -534.014748 2 1 iter: 25 20:44:38 -7.24 -4.16 -534.014598 2 1 iter: 26 20:45:41 -7.36 -4.22 -534.014466 2 1 iter: 27 20:46:44 -7.30 -4.35 -534.014182 2 1 iter: 28 20:47:47 -7.59 -4.82 -534.014126 2 1 Converged after 28 iterations. Dipole moment: (-58.280127, -49.814504, -0.799794) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +444.815355 Potential: -603.831271 External: +0.000000 XC: -398.742400 Entropy (-ST): -1.810193 Local: +24.649287 -------------------------- Free energy: -534.919222 Extrapolated: -534.014126 Dipole-layer corrected work functions: 5.686066, 8.112570 eV Fermi level: -6.89932 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.98535 0.46849 0 335 -6.90216 0.33807 0 336 -6.89689 0.32929 0 337 -6.87061 0.28581 1 334 -6.94332 0.40551 1 335 -6.91516 0.35968 1 336 -6.89879 0.33246 1 337 -6.88033 0.30179 Gap: 0.003 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 0.00038 0.01130 -0.33283 1 O -0.00049 -0.00718 0.46820 2 O -0.44751 -0.00123 -0.66221 3 O 0.44718 -0.00123 -0.66227 4 O 0.00044 -0.00960 0.01810 5 O 0.00264 0.09922 0.14460 6 O -0.00111 0.03076 -0.07300 7 O 0.00201 0.03082 -0.07017 8 O 0.00298 -0.09777 0.13929 9 O -0.00305 0.04726 0.08396 10 O -0.05367 0.00538 0.01424 11 O 0.03022 0.00284 -0.02209 12 O 0.01041 -0.04680 -0.10957 13 O 0.11074 0.01015 0.03581 14 O 0.00042 -0.00619 -0.31747 15 O -0.00029 -0.00572 0.50957 16 O -0.45174 -0.00329 -0.65131 17 O 0.45178 -0.00338 -0.65143 18 O 0.00072 0.00159 -0.00552 19 O 0.00339 -0.09943 0.18695 20 O -0.03415 -0.00137 -0.07335 21 O 0.03450 -0.00207 -0.07115 22 O 0.00442 0.05845 0.05920 23 O -0.00196 -0.02551 0.06053 24 O 0.00638 -0.01237 -0.02679 25 O -0.01869 -0.01762 -0.02711 26 O -0.00666 0.00409 0.01588 27 O 0.02001 -0.02329 0.00658 28 O -0.01118 -0.01617 0.00361 29 O 0.00008 -0.00472 -0.31865 30 O 0.00013 0.00957 0.49598 31 O -0.45255 0.00533 -0.66021 32 O 0.45254 0.00540 -0.66025 33 O 0.00359 0.02033 0.02139 34 O 0.00648 0.00668 0.33330 35 O -0.00687 -0.02689 -0.07998 36 O 0.00706 -0.02634 -0.07719 37 O -0.00035 -0.03719 0.12654 38 O -0.00208 0.00528 0.01873 39 O -0.02330 -0.00166 -0.00908 40 O 0.01839 0.00309 -0.01305 41 O 0.03060 0.01587 0.00073 42 O -0.03751 0.03131 0.00279 43 O -0.00015 -0.00198 1.46619 44 O 0.00014 -0.00725 1.41497 45 O -0.00018 0.00728 1.41897 46 Ru 0.00004 -0.00055 1.64340 47 Ru 0.00060 0.04790 -2.41994 48 Ru 0.00172 0.02251 0.07729 49 Ru -0.00217 0.02632 -0.40642 50 Ru 0.00088 0.00298 0.03523 51 Ru -0.00029 0.05896 -0.10257 52 Ti 0.00184 0.08668 0.06594 53 Ru -0.00296 -0.07932 -0.03772 54 Ru 0.00002 -0.00225 1.63068 55 Ru 0.00017 -0.00084 -2.39056 56 Ru 0.00079 -0.03929 0.35136 57 Ru -0.00231 0.07456 -0.32740 58 Ru 0.00118 -0.03254 0.01432 59 Ru 0.00084 -0.01015 -0.04618 60 Ru 0.00226 0.08767 -0.01289 61 Ru 0.00012 0.00349 1.64406 62 Ru 0.00042 -0.04457 -2.41922 63 Ru -0.00035 0.02531 0.27588 64 Ru -0.00219 -0.09208 -0.36691 65 Ru -0.00029 0.00420 0.03606 66 Ru 0.00208 -0.05084 -0.03201 67 Ru 0.00061 0.12650 -0.00140 68 O -0.01862 -0.09889 0.13593 69 O -0.00442 0.05306 0.02968 70 O 0.00562 0.02592 0.03671 71 O -0.10707 0.02052 0.00270 72 Ti -0.00188 0.08260 0.18109 73 Ti 0.00596 -0.13572 0.01462 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O Ti ORu O O 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 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 3.198861 0.003244 20.137646 ( 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 0.000708 -0.005547 23.359878 ( 0.0000, 0.0000, 0.0000) 9 O 3.199357 -0.020499 22.680075 ( 0.0000, 0.0000, 0.0000) 10 O 1.242146 1.556286 21.410385 ( 0.0000, 0.0000, 0.0000) 11 O 5.156381 1.556156 21.412595 ( 0.0000, 0.0000, 0.0000) 12 O 0.008121 0.052438 25.894003 ( 0.0000, 0.0000, 0.0000) 13 O 4.474075 1.563972 24.710066 ( 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 3.198888 3.116791 20.165451 ( 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 0.001027 3.120531 23.372496 ( 0.0000, 0.0000, 0.0000) 23 O 3.203527 3.115625 22.576771 ( 0.0000, 0.0000, 0.0000) 24 O 1.233579 4.674438 21.411023 ( 0.0000, 0.0000, 0.0000) 25 O 5.165889 4.674995 21.410300 ( 0.0000, 0.0000, 0.0000) 26 O 0.005615 3.055165 25.864164 ( 0.0000, 0.0000, 0.0000) 27 O 4.522921 4.719969 24.842440 ( 0.0000, 0.0000, 0.0000) 28 O 1.875149 4.719756 24.837295 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197749 6.206849 20.157101 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000238 6.216571 23.397152 ( 0.0000, 0.0000, 0.0000) 38 O 3.200475 6.228550 22.581188 ( 0.0000, 0.0000, 0.0000) 39 O 1.241166 7.774482 21.403815 ( 0.0000, 0.0000, 0.0000) 40 O 5.157499 7.773735 21.403348 ( 0.0000, 0.0000, 0.0000) 41 O 4.532335 7.721502 24.814625 ( 0.0000, 0.0000, 0.0000) 42 O 1.868850 7.719748 24.807627 ( 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 0.001369 -0.004328 21.395837 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199747 1.522240 21.465321 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198779 0.005521 25.095599 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.002152 1.537242 24.822417 ( 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 0.001655 3.122686 21.407349 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199777 4.668871 21.449959 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.000895 4.549396 24.634339 ( 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 0.001799 6.226520 21.425298 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199134 7.799084 21.453616 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002308 7.869805 24.607263 ( 0.0000, 0.0000, 0.0000) 68 O 3.189689 6.245645 26.848157 ( 0.0000, 0.0000, 0.0000) 69 O 3.192680 3.074265 26.799765 ( 0.0000, 0.0000, 0.0000) 70 O 3.194236 0.003962 26.735502 ( 0.0000, 0.0000, 0.0000) 71 O 1.925946 1.563096 24.710079 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198572 6.215672 25.213259 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197456 3.100968 25.167964 ( 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 20:50:05 -2.27 +inf -534.341957 4 1 iter: 2 20:51:08 -1.90 -2.30 -567.123206 3 1 iter: 3 20:52:11 -2.28 -1.32 -537.359886 3 1 iter: 4 20:53:14 -2.32 -1.88 -534.061381 4 1 iter: 5 20:54:17 -3.15 -2.77 -534.040066 3 1 iter: 6 20:55:20 -3.80 -2.91 -534.026079 3 1 iter: 7 20:56:23 -4.26 -3.22 -534.026098 2 1 iter: 8 20:57:25 -4.27 -3.20 -534.047731 3 1 iter: 9 20:58:28 -4.65 -2.93 -534.024746 2 1 iter: 10 20:59:32 -4.59 -3.32 -534.031832 3 1 iter: 11 21:00:34 -4.60 -3.14 -534.050171 2 1 iter: 12 21:01:37 -4.73 -2.88 -534.033560 3 1 iter: 13 21:02:40 -4.96 -3.10 -534.023908 3 1 iter: 14 21:03:43 -5.02 -3.33 -534.021299 2 1 iter: 15 21:04:42 -5.04 -3.49 -534.018922 2 1 iter: 16 21:05:43 -5.16 -3.81 -534.017371 2 1 iter: 17 21:06:43 -5.65 -3.64 -534.020664 2 1 iter: 18 21:07:44 -5.49 -3.54 -534.017633 2 1 iter: 19 21:08:44 -5.83 -3.53 -534.017182 2 1 iter: 20 21:09:44 -6.05 -3.74 -534.017770 2 1 iter: 21 21:10:45 -6.33 -4.16 -534.018126 2 1 iter: 22 21:11:45 -6.88 -4.46 -534.017900 2 1 iter: 23 21:12:45 -6.89 -4.44 -534.018057 2 1 iter: 24 21:13:45 -7.09 -4.64 -534.018065 2 1 iter: 25 21:14:45 -7.45 -4.73 -534.018096 2 1 Converged after 25 iterations. Dipole moment: (-58.390815, -49.830908, -0.799669) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +444.172533 Potential: -603.299530 External: +0.000000 XC: -398.633194 Entropy (-ST): -1.815554 Local: +24.649873 -------------------------- Free energy: -534.925872 Extrapolated: -534.018096 Dipole-layer corrected work functions: 5.686400, 8.112527 eV Fermi level: -6.89946 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.98478 0.46749 0 335 -6.90632 0.34476 0 336 -6.89748 0.33003 0 337 -6.87300 0.28949 1 334 -6.94389 0.40618 1 335 -6.91541 0.35986 1 336 -6.89930 0.33306 1 337 -6.88170 0.30380 No gap Forces in eV/Ang: 0 O 0.00023 0.01300 -0.33086 1 O -0.00055 -0.00666 0.47126 2 O -0.44861 -0.00101 -0.66236 3 O 0.44836 -0.00098 -0.66241 4 O -0.00009 -0.01604 -0.00201 5 O 0.00234 0.10473 0.12723 6 O -0.00382 0.02953 -0.07285 7 O 0.00452 0.02938 -0.07048 8 O 0.00367 -0.09506 0.06298 9 O 0.00028 0.05648 0.09604 10 O -0.08920 -0.00460 0.08615 11 O 0.07955 -0.00698 0.04774 12 O 0.00713 -0.04392 -0.07898 13 O 0.04116 0.01018 0.05533 14 O 0.00034 -0.00683 -0.31719 15 O -0.00021 -0.00541 0.50922 16 O -0.45243 -0.00306 -0.65201 17 O 0.45248 -0.00315 -0.65215 18 O -0.00019 -0.00063 -0.01467 19 O 0.00255 -0.09590 0.18466 20 O -0.03331 -0.00146 -0.07562 21 O 0.03354 -0.00237 -0.07377 22 O 0.00331 0.02961 0.01352 23 O -0.01595 -0.04096 0.05104 24 O 0.00483 0.00102 -0.00459 25 O -0.02046 -0.00261 0.00019 26 O -0.00736 0.00865 0.01017 27 O 0.05095 0.00243 0.01082 28 O -0.04450 0.01126 0.00526 29 O 0.00007 -0.00411 -0.31880 30 O 0.00020 0.00914 0.49621 31 O -0.45345 0.00481 -0.66050 32 O 0.45346 0.00487 -0.66052 33 O 0.00502 0.03196 0.01830 34 O 0.00499 0.00716 0.29944 35 O -0.01024 -0.02554 -0.07801 36 O 0.01026 -0.02465 -0.07588 37 O 0.00074 -0.04088 0.10981 38 O -0.00731 0.00065 -0.01255 39 O -0.00954 -0.00773 0.01089 40 O -0.00749 -0.00399 0.01386 41 O -0.01404 -0.05661 0.01311 42 O 0.01636 -0.03433 0.01080 43 O -0.00021 -0.00185 1.46214 44 O 0.00023 -0.00665 1.41367 45 O -0.00016 0.00681 1.41718 46 Ru -0.00002 -0.00066 1.64312 47 Ru 0.00047 0.04533 -2.42050 48 Ru 0.00205 0.02243 0.10966 49 Ru -0.00162 0.02690 -0.40201 50 Ru -0.00162 0.00347 0.03174 51 Ru -0.00324 0.06868 -0.12873 52 Ti 0.00064 0.12661 0.01375 53 Ru -0.00457 -0.04543 -0.03791 54 Ru -0.00000 -0.00192 1.63084 55 Ru 0.00004 -0.00033 -2.39363 56 Ru 0.00055 -0.03554 0.36204 57 Ru -0.00195 0.06100 -0.33537 58 Ru -0.00115 -0.02486 -0.02419 59 Ru 0.00182 -0.01588 -0.04368 60 Ru 0.00293 0.13774 -0.00848 61 Ru 0.00010 0.00297 1.64393 62 Ru 0.00040 -0.04288 -2.42031 63 Ru -0.00055 0.02085 0.28184 64 Ru -0.00159 -0.08403 -0.37399 65 Ru 0.00081 0.00421 0.10330 66 Ru 0.00349 -0.05313 -0.04746 67 Ru -0.00126 0.10708 0.02036 68 O 0.01011 -0.03244 0.16619 69 O 0.00503 0.02298 0.03632 70 O 0.00721 0.04044 0.05966 71 O -0.03405 0.02346 0.01620 72 Ti -0.00674 0.11225 0.09592 73 Ti 0.00815 -0.14613 -0.00719 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O Ti ORu O O 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 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 3.198809 0.003286 20.139334 ( 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 0.001060 -0.006628 23.362792 ( 0.0000, 0.0000, 0.0000) 9 O 3.198748 -0.020317 22.679232 ( 0.0000, 0.0000, 0.0000) 10 O 1.240974 1.557273 21.408870 ( 0.0000, 0.0000, 0.0000) 11 O 5.157004 1.556773 21.410438 ( 0.0000, 0.0000, 0.0000) 12 O 0.008954 0.050006 25.886685 ( 0.0000, 0.0000, 0.0000) 13 O 4.476819 1.564913 24.711827 ( 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 3.198789 3.117035 20.165535 ( 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 0.001268 3.122518 23.374395 ( 0.0000, 0.0000, 0.0000) 23 O 3.203631 3.116155 22.579843 ( 0.0000, 0.0000, 0.0000) 24 O 1.233674 4.673627 21.409306 ( 0.0000, 0.0000, 0.0000) 25 O 5.164805 4.673941 21.408188 ( 0.0000, 0.0000, 0.0000) 26 O 0.005849 3.054284 25.868676 ( 0.0000, 0.0000, 0.0000) 27 O 4.523361 4.719087 24.845820 ( 0.0000, 0.0000, 0.0000) 28 O 1.875115 4.719212 24.840692 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197654 6.206833 20.157534 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000132 6.217291 23.397433 ( 0.0000, 0.0000, 0.0000) 38 O 3.200390 6.228042 22.583566 ( 0.0000, 0.0000, 0.0000) 39 O 1.239915 7.774358 21.401646 ( 0.0000, 0.0000, 0.0000) 40 O 5.158106 7.773988 21.401522 ( 0.0000, 0.0000, 0.0000) 41 O 4.533558 7.722029 24.820621 ( 0.0000, 0.0000, 0.0000) 42 O 1.867698 7.720303 24.814615 ( 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 0.001302 -0.003963 21.395792 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199609 1.524602 21.463968 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198912 0.007068 25.103740 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.002297 1.538452 24.821608 ( 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 0.001445 3.122359 21.407358 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199535 4.668898 21.450396 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001085 4.549627 24.635800 ( 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 0.001480 6.225742 21.423196 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198985 7.796813 21.454119 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002361 7.869822 24.605250 ( 0.0000, 0.0000, 0.0000) 68 O 3.189663 6.236412 26.861140 ( 0.0000, 0.0000, 0.0000) 69 O 3.192550 3.080461 26.804085 ( 0.0000, 0.0000, 0.0000) 70 O 3.195351 0.005951 26.743533 ( 0.0000, 0.0000, 0.0000) 71 O 1.923826 1.564448 24.711747 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198633 6.215995 25.225715 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197593 3.098481 25.171294 ( 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 21:16:59 -2.60 +inf -534.073468 3 1 iter: 2 21:17:59 -2.65 -2.68 -539.263734 3 1 iter: 3 21:19:00 -2.80 -1.76 -534.072954 3 1 iter: 4 21:20:01 -3.46 -2.72 -534.028161 3 1 iter: 5 21:21:01 -4.30 -3.22 -534.024735 3 1 iter: 6 21:22:01 -4.64 -3.50 -534.022834 2 1 iter: 7 21:23:01 -4.77 -3.61 -534.024355 3 1 iter: 8 21:24:02 -5.07 -3.54 -534.022631 2 1 iter: 9 21:25:03 -5.26 -3.72 -534.024344 2 1 iter: 10 21:26:04 -5.27 -3.57 -534.022449 3 1 iter: 11 21:27:04 -5.34 -3.63 -534.021137 3 1 iter: 12 21:28:04 -5.50 -3.75 -534.021633 2 1 iter: 13 21:29:05 -5.64 -4.07 -534.020686 2 1 iter: 14 21:30:05 -6.05 -3.61 -534.021200 2 1 iter: 15 21:31:05 -6.18 -4.06 -534.020978 2 1 iter: 16 21:32:06 -6.43 -3.80 -534.021285 2 1 iter: 17 21:33:06 -6.53 -4.14 -534.021514 2 1 iter: 18 21:34:07 -6.56 -4.26 -534.021782 2 1 iter: 19 21:35:08 -7.16 -4.57 -534.021545 2 1 iter: 20 21:36:08 -6.83 -4.45 -534.021994 2 1 iter: 21 21:37:08 -7.31 -4.43 -534.021641 2 1 iter: 22 21:38:09 -7.32 -4.66 -534.021884 2 1 iter: 23 21:39:13 -7.62 -4.60 -534.021824 2 1 Converged after 23 iterations. Dipole moment: (-58.465027, -49.867604, -0.800677) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +443.701663 Potential: -602.918659 External: +0.000000 XC: -398.543257 Entropy (-ST): -1.819084 Local: +24.647971 -------------------------- Free energy: -534.931366 Extrapolated: -534.021824 Dipole-layer corrected work functions: 5.686145, 8.115330 eV Fermi level: -6.90074 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.98620 0.46769 0 335 -6.90941 0.34777 0 336 -6.89791 0.32862 0 337 -6.87631 0.29282 1 334 -6.94569 0.40701 1 335 -6.91701 0.36039 1 336 -6.90085 0.33351 1 337 -6.88416 0.30577 No gap Forces in eV/Ang: 0 O 0.00014 0.01330 -0.33250 1 O -0.00058 -0.00563 0.47122 2 O -0.44824 -0.00109 -0.66098 3 O 0.44804 -0.00105 -0.66105 4 O -0.00158 -0.01689 -0.01481 5 O 0.00223 0.10864 0.12012 6 O -0.00522 0.02803 -0.07141 7 O 0.00583 0.02777 -0.06923 8 O 0.00347 -0.06416 -0.00577 9 O 0.00247 0.05583 0.06181 10 O -0.07424 -0.01223 0.10254 11 O 0.07400 -0.01353 0.07480 12 O 0.00113 -0.04147 -0.02893 13 O -0.03239 -0.00203 0.06970 14 O 0.00030 -0.00695 -0.31980 15 O -0.00017 -0.00542 0.50837 16 O -0.45198 -0.00304 -0.65092 17 O 0.45204 -0.00313 -0.65107 18 O -0.00119 -0.00495 -0.01941 19 O 0.00213 -0.09568 0.18222 20 O -0.03268 -0.00122 -0.07570 21 O 0.03291 -0.00211 -0.07401 22 O 0.00015 0.01535 -0.02119 23 O -0.02604 -0.04199 0.02312 24 O 0.00479 0.00916 0.01351 25 O -0.01331 0.00846 0.02303 26 O -0.00601 0.00737 0.00521 27 O 0.04634 0.02976 0.01022 28 O -0.04268 0.02944 0.01234 29 O 0.00006 -0.00326 -0.32092 30 O 0.00022 0.00883 0.49701 31 O -0.45314 0.00480 -0.65901 32 O 0.45317 0.00486 -0.65904 33 O 0.00500 0.03692 0.00960 34 O 0.00387 0.00857 0.28664 35 O -0.01215 -0.02424 -0.07666 36 O 0.01213 -0.02329 -0.07485 37 O 0.00196 -0.03978 0.08734 38 O -0.01008 -0.00959 -0.04130 39 O 0.01074 -0.01172 0.02996 40 O -0.02336 -0.00890 0.03226 41 O -0.04820 -0.08523 0.01920 42 O 0.04826 -0.05973 0.01641 43 O -0.00024 -0.00164 1.46368 44 O 0.00025 -0.00656 1.41725 45 O -0.00015 0.00675 1.42055 46 Ru -0.00005 -0.00065 1.64164 47 Ru 0.00041 0.04296 -2.41477 48 Ru 0.00218 0.02000 0.12714 49 Ru -0.00136 0.02541 -0.39747 50 Ru -0.00367 -0.01290 0.01598 51 Ru -0.00440 0.03944 -0.08795 52 Ti -0.00051 0.10791 0.02201 53 Ru -0.00136 0.02273 -0.03625 54 Ru -0.00002 -0.00202 1.62999 55 Ru 0.00000 -0.00003 -2.38917 56 Ru 0.00045 -0.03287 0.36008 57 Ru -0.00169 0.05654 -0.33568 58 Ru -0.00320 -0.00207 -0.03448 59 Ru 0.00011 -0.01749 -0.01837 60 Ru 0.00221 0.12118 0.01701 61 Ru 0.00008 0.00297 1.64275 62 Ru 0.00040 -0.04125 -2.41511 63 Ru -0.00068 0.01925 0.28423 64 Ru -0.00115 -0.08078 -0.37122 65 Ru -0.00117 -0.00303 0.11632 66 Ru 0.00097 -0.01531 -0.02130 67 Ru -0.00089 0.03952 0.07623 68 O 0.00268 -0.04449 0.13197 69 O 0.00131 -0.03318 -0.01254 70 O 0.01620 0.04179 0.07771 71 O 0.03831 0.01214 0.03281 72 Ti -0.00622 0.08897 0.10756 73 Ti 0.00817 -0.09715 0.00756 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O Ti ORu O O 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 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 3.198616 0.003158 20.142849 ( 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 0.001988 -0.009158 23.367515 ( 0.0000, 0.0000, 0.0000) 9 O 3.197330 -0.019430 22.676803 ( 0.0000, 0.0000, 0.0000) 10 O 1.237477 1.559341 21.406975 ( 0.0000, 0.0000, 0.0000) 11 O 5.159391 1.557950 21.406970 ( 0.0000, 0.0000, 0.0000) 12 O 0.010855 0.044644 25.869313 ( 0.0000, 0.0000, 0.0000) 13 O 4.480613 1.567326 24.717269 ( 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 3.198496 3.117507 20.165395 ( 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 0.001778 3.126518 23.376816 ( 0.0000, 0.0000, 0.0000) 23 O 3.203331 3.116964 22.587020 ( 0.0000, 0.0000, 0.0000) 24 O 1.233983 4.672227 21.405864 ( 0.0000, 0.0000, 0.0000) 25 O 5.162127 4.672041 21.403987 ( 0.0000, 0.0000, 0.0000) 26 O 0.006399 3.052096 25.880627 ( 0.0000, 0.0000, 0.0000) 27 O 4.525705 4.718547 24.854660 ( 0.0000, 0.0000, 0.0000) 28 O 1.873735 4.719256 24.849813 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197461 6.207291 20.158400 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000097 6.218469 23.398053 ( 0.0000, 0.0000, 0.0000) 38 O 3.199978 6.226474 22.588401 ( 0.0000, 0.0000, 0.0000) 39 O 1.237602 7.773741 21.397252 ( 0.0000, 0.0000, 0.0000) 40 O 5.158806 7.774295 21.397979 ( 0.0000, 0.0000, 0.0000) 41 O 4.535132 7.720555 24.836436 ( 0.0000, 0.0000, 0.0000) 42 O 1.866271 7.719290 24.832886 ( 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 0.001040 -0.003484 21.395233 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199187 1.530428 21.460284 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.199209 0.011694 25.124569 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.002688 1.543291 24.819941 ( 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 0.000827 3.121991 21.405886 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198883 4.668735 21.451992 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001552 4.551144 24.639536 ( 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 0.000631 6.223798 21.419889 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198559 7.791559 21.455183 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002490 7.868667 24.601221 ( 0.0000, 0.0000, 0.0000) 68 O 3.189545 6.212771 26.893406 ( 0.0000, 0.0000, 0.0000) 69 O 3.192141 3.093956 26.813283 ( 0.0000, 0.0000, 0.0000) 70 O 3.198527 0.011239 26.764744 ( 0.0000, 0.0000, 0.0000) 71 O 1.921548 1.568005 24.716680 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198743 6.217041 25.257646 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198030 3.092715 25.179988 ( 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 21:41:27 -1.81 +inf -535.142725 4 1 iter: 2 21:42:27 -1.36 -2.05 -632.690537 35 1 iter: 3 21:43:28 -1.94 -1.13 -553.300536 34 1 iter: 4 21:44:28 -1.85 -1.51 -534.388085 35 1 iter: 5 21:45:21 -2.51 -2.40 -534.078199 3 1 iter: 6 21:46:13 -3.04 -2.77 -534.067030 3 1 iter: 7 21:47:05 -3.41 -2.82 -534.079646 3 1 iter: 8 21:47:57 -3.81 -2.75 -534.075284 3 1 iter: 9 21:48:49 -3.51 -2.80 -534.042790 3 1 iter: 10 21:49:41 -3.68 -3.02 -534.075674 3 1 iter: 11 21:50:33 -4.04 -2.75 -534.044605 3 1 iter: 12 21:51:25 -4.20 -2.98 -534.037786 3 1 iter: 13 21:52:17 -4.12 -3.03 -534.020987 3 1 iter: 14 21:53:09 -4.50 -3.54 -534.026658 3 1 iter: 15 21:54:01 -4.50 -3.34 -534.025839 2 1 iter: 16 21:54:53 -4.69 -3.34 -534.021873 2 1 iter: 17 21:55:45 -4.94 -3.68 -534.021981 2 1 iter: 18 21:56:37 -5.20 -3.72 -534.022733 2 1 iter: 19 21:57:29 -5.24 -3.61 -534.020919 3 1 iter: 20 21:58:21 -5.51 -3.61 -534.021851 3 1 iter: 21 21:59:13 -5.76 -3.72 -534.021289 3 1 iter: 22 22:00:05 -6.13 -3.98 -534.021628 2 1 iter: 23 22:00:57 -6.40 -4.23 -534.021184 2 1 iter: 24 22:01:49 -6.43 -4.00 -534.021779 2 1 iter: 25 22:02:41 -6.77 -4.35 -534.021775 2 1 iter: 26 22:03:33 -6.92 -4.38 -534.021676 2 1 iter: 27 22:04:25 -6.88 -4.56 -534.021849 2 1 iter: 28 22:05:17 -6.78 -4.27 -534.021834 2 1 iter: 29 22:06:09 -7.02 -4.45 -534.021416 2 1 iter: 30 22:07:01 -7.26 -4.52 -534.021737 2 1 iter: 31 22:07:55 -7.57 -4.64 -534.021762 2 1 Converged after 31 iterations. Dipole moment: (-58.631267, -50.050838, -0.803156) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +442.466827 Potential: -601.910135 External: +0.000000 XC: -398.304403 Entropy (-ST): -1.827653 Local: +24.639776 -------------------------- Free energy: -534.935588 Extrapolated: -534.021762 Dipole-layer corrected work functions: 5.686159, 8.122866 eV Fermi level: -6.90451 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.98947 0.46698 0 335 -6.91616 0.35273 0 336 -6.89998 0.32577 0 337 -6.88423 0.29965 1 334 -6.95057 0.40877 1 335 -6.92106 0.36084 1 336 -6.90495 0.33407 1 337 -6.89026 0.30961 No gap Forces in eV/Ang: 0 O -0.00004 0.01442 -0.33058 1 O -0.00062 -0.00315 0.46993 2 O -0.44823 -0.00099 -0.66048 3 O 0.44814 -0.00093 -0.66059 4 O -0.00528 -0.01389 -0.02910 5 O 0.00181 0.11817 0.09855 6 O -0.00804 0.02439 -0.06828 7 O 0.00841 0.02392 -0.06655 8 O 0.00257 0.00470 -0.10542 9 O 0.00728 0.05181 -0.02360 10 O -0.00554 -0.03509 0.12316 11 O 0.01591 -0.02680 0.12125 12 O -0.02645 -0.00102 0.09310 13 O -0.16154 -0.04120 0.10458 14 O 0.00018 -0.00669 -0.32146 15 O -0.00008 -0.00520 0.50479 16 O -0.45174 -0.00308 -0.65120 17 O 0.45180 -0.00316 -0.65136 18 O -0.00283 -0.01111 -0.02836 19 O 0.00089 -0.09323 0.16928 20 O -0.03100 -0.00041 -0.07565 21 O 0.03120 -0.00126 -0.07438 22 O -0.00739 0.01031 -0.07307 23 O -0.04429 -0.03838 -0.06380 24 O 0.00650 0.02503 0.05434 25 O 0.01095 0.03141 0.07089 26 O -0.00731 0.01516 -0.04816 27 O 0.01568 0.09199 -0.00162 28 O -0.01458 0.07536 0.00100 29 O 0.00001 -0.00123 -0.32050 30 O 0.00025 0.00783 0.49755 31 O -0.45330 0.00457 -0.65834 32 O 0.45335 0.00463 -0.65836 33 O 0.00476 0.04103 -0.01314 34 O 0.00087 0.01444 0.26081 35 O -0.01570 -0.02126 -0.07461 36 O 0.01559 -0.02018 -0.07365 37 O 0.00514 -0.02899 0.04141 38 O -0.01500 -0.02172 -0.09660 39 O 0.05734 -0.01639 0.07597 40 O -0.04973 -0.01807 0.07247 41 O -0.09917 -0.10692 0.02223 42 O 0.10626 -0.10555 0.01094 43 O -0.00028 -0.00119 1.45971 44 O 0.00028 -0.00566 1.41824 45 O -0.00014 0.00602 1.42099 46 Ru -0.00013 -0.00063 1.64035 47 Ru 0.00026 0.03779 -2.40898 48 Ru 0.00224 0.01362 0.16193 49 Ru -0.00054 0.01950 -0.39508 50 Ru -0.00497 -0.05055 0.00722 51 Ru -0.00678 -0.02710 0.02046 52 Ti -0.00384 0.04496 0.04347 53 Ru 0.00619 0.14370 -0.04312 54 Ru -0.00007 -0.00158 1.63065 55 Ru -0.00007 0.00063 -2.38817 56 Ru 0.00016 -0.02563 0.35055 57 Ru -0.00090 0.05234 -0.34105 58 Ru -0.00478 0.03638 -0.02444 59 Ru -0.00491 -0.01860 0.02155 60 Ru 0.00093 0.05594 0.03849 61 Ru 0.00001 0.00235 1.64241 62 Ru 0.00038 -0.03783 -2.41109 63 Ru -0.00084 0.01515 0.28793 64 Ru 0.00001 -0.07887 -0.36816 65 Ru -0.00390 -0.01844 0.13123 66 Ru -0.00453 0.06275 0.03734 67 Ru -0.00126 -0.08490 0.19651 68 O 0.02165 0.03126 0.04323 69 O -0.01389 -0.05678 -0.02244 70 O 0.00259 0.05796 -0.06796 71 O 0.15548 -0.02099 0.07672 72 Ti -0.00776 0.02656 0.09366 73 Ti 0.00777 0.02590 -0.01804 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O Ti ORu O O 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 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 3.198600 0.002684 20.141544 ( 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 0.001831 -0.010627 23.366861 ( 0.0000, 0.0000, 0.0000) 9 O 3.197812 -0.017728 22.678912 ( 0.0000, 0.0000, 0.0000) 10 O 1.236698 1.558246 21.410586 ( 0.0000, 0.0000, 0.0000) 11 O 5.160378 1.557156 21.410184 ( 0.0000, 0.0000, 0.0000) 12 O 0.010158 0.044781 25.873498 ( 0.0000, 0.0000, 0.0000) 13 O 4.479137 1.566374 24.718225 ( 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 3.198544 3.117209 20.164766 ( 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 0.001610 3.126625 23.376002 ( 0.0000, 0.0000, 0.0000) 23 O 3.202533 3.115380 22.585311 ( 0.0000, 0.0000, 0.0000) 24 O 1.234109 4.672846 21.407312 ( 0.0000, 0.0000, 0.0000) 25 O 5.162590 4.672788 21.405971 ( 0.0000, 0.0000, 0.0000) 26 O 0.006003 3.053071 25.876709 ( 0.0000, 0.0000, 0.0000) 27 O 4.526115 4.719877 24.852323 ( 0.0000, 0.0000, 0.0000) 28 O 1.873198 4.720353 24.847377 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197687 6.208369 20.158410 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000053 6.216874 23.401360 ( 0.0000, 0.0000, 0.0000) 38 O 3.199765 6.226631 22.585537 ( 0.0000, 0.0000, 0.0000) 39 O 1.238727 7.773565 21.399622 ( 0.0000, 0.0000, 0.0000) 40 O 5.157938 7.773930 21.400084 ( 0.0000, 0.0000, 0.0000) 41 O 4.533850 7.718656 24.832236 ( 0.0000, 0.0000, 0.0000) 42 O 1.867585 7.717773 24.827920 ( 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 0.001018 -0.004406 21.396229 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199163 1.529647 21.459133 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.199091 0.013524 25.120085 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.002599 1.543060 24.819009 ( 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 0.000921 3.122176 21.405888 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199036 4.668223 21.450882 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001492 4.553675 24.638465 ( 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 0.000820 6.224156 21.424420 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198683 7.793002 21.454695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002414 7.870394 24.605458 ( 0.0000, 0.0000, 0.0000) 68 O 3.189813 6.218541 26.888157 ( 0.0000, 0.0000, 0.0000) 69 O 3.192131 3.089741 26.810776 ( 0.0000, 0.0000, 0.0000) 70 O 3.197873 0.011299 26.759364 ( 0.0000, 0.0000, 0.0000) 71 O 1.922619 1.567272 24.716538 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198492 6.219595 25.252672 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198177 3.091307 25.177472 ( 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 22:10:13 -2.91 +inf -534.047577 3 1 iter: 2 22:11:16 -3.05 -2.90 -536.220716 3 1 iter: 3 22:12:19 -3.25 -1.94 -534.032837 3 1 iter: 4 22:13:22 -4.11 -3.16 -534.034620 3 1 iter: 5 22:14:26 -4.70 -3.36 -534.030676 3 1 iter: 6 22:15:29 -4.73 -3.44 -534.026955 3 1 iter: 7 22:16:32 -5.16 -3.52 -534.027452 3 1 iter: 8 22:17:35 -5.46 -3.60 -534.027215 2 1 iter: 9 22:18:37 -5.66 -3.80 -534.027588 2 1 iter: 10 22:19:41 -5.72 -3.79 -534.027054 3 1 iter: 11 22:20:44 -5.67 -3.77 -534.029034 2 1 iter: 12 22:21:47 -5.85 -3.76 -534.028160 2 1 iter: 13 22:22:50 -6.03 -4.05 -534.028563 2 1 iter: 14 22:23:53 -6.26 -3.91 -534.028339 2 1 iter: 15 22:24:55 -6.69 -4.06 -534.028549 2 1 iter: 16 22:25:58 -6.64 -3.93 -534.027469 2 1 iter: 17 22:27:02 -6.79 -4.27 -534.028135 2 1 iter: 18 22:28:05 -6.91 -4.20 -534.028046 2 1 iter: 19 22:29:08 -6.93 -4.19 -534.027896 2 1 iter: 20 22:30:11 -6.99 -4.39 -534.027694 2 1 iter: 21 22:31:14 -7.39 -4.72 -534.027743 2 1 iter: 22 22:32:17 -7.64 -4.61 -534.027766 2 1 Converged after 22 iterations. Dipole moment: (-58.565171, -50.072150, -0.802893) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +442.714587 Potential: -602.108550 External: +0.000000 XC: -398.363377 Entropy (-ST): -1.825403 Local: +24.642277 -------------------------- Free energy: -534.940467 Extrapolated: -534.027766 Dipole-layer corrected work functions: 5.686121, 8.122030 eV Fermi level: -6.90408 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.98916 0.46717 0 335 -6.91473 0.35107 0 336 -6.89853 0.32409 0 337 -6.88295 0.29825 1 334 -6.95013 0.40876 1 335 -6.92072 0.36100 1 336 -6.90425 0.33362 1 337 -6.88951 0.30910 No gap Forces in eV/Ang: 0 O 0.00000 0.01298 -0.33133 1 O -0.00056 -0.00298 0.46785 2 O -0.44825 -0.00104 -0.66051 3 O 0.44813 -0.00100 -0.66062 4 O -0.00416 -0.00825 -0.02752 5 O 0.00205 0.11665 0.11540 6 O -0.00684 0.02462 -0.06845 7 O 0.00727 0.02434 -0.06651 8 O 0.00042 0.00612 -0.06725 9 O 0.00562 0.03635 -0.04142 10 O 0.01758 -0.02358 0.06703 11 O -0.01142 -0.01737 0.06774 12 O -0.01776 0.02074 0.05540 13 O -0.10798 -0.02231 0.09282 14 O 0.00019 -0.00587 -0.32147 15 O -0.00014 -0.00533 0.50392 16 O -0.45190 -0.00319 -0.65085 17 O 0.45195 -0.00327 -0.65100 18 O -0.00285 -0.00938 -0.01790 19 O 0.00141 -0.09733 0.17584 20 O -0.03237 -0.00008 -0.07475 21 O 0.03266 -0.00072 -0.07334 22 O -0.00654 0.02347 -0.03011 23 O -0.03152 -0.02076 -0.04744 24 O -0.00028 0.01542 0.03738 25 O 0.00739 0.01820 0.04858 26 O -0.00634 0.01329 -0.02762 27 O -0.00013 0.07124 0.01921 28 O 0.00387 0.05584 0.02452 29 O 0.00001 -0.00157 -0.32050 30 O 0.00014 0.00791 0.49771 31 O -0.45337 0.00474 -0.65821 32 O 0.45340 0.00481 -0.65826 33 O 0.00268 0.02743 -0.00984 34 O 0.00138 0.01388 0.29829 35 O -0.01439 -0.02167 -0.07659 36 O 0.01442 -0.02091 -0.07532 37 O 0.00400 -0.00267 0.04710 38 O -0.00951 -0.02098 -0.07786 39 O 0.02698 -0.01684 0.05831 40 O -0.02258 -0.01769 0.05760 41 O -0.06454 -0.06391 0.03735 42 O 0.06780 -0.06513 0.02905 43 O -0.00020 -0.00127 1.46104 44 O 0.00020 -0.00588 1.41777 45 O -0.00014 0.00622 1.42054 46 Ru -0.00010 -0.00071 1.64083 47 Ru 0.00030 0.03935 -2.41029 48 Ru 0.00199 0.01218 0.14462 49 Ru -0.00078 0.01948 -0.39411 50 Ru -0.00326 -0.05223 0.00309 51 Ru -0.00519 -0.04652 0.03996 52 Ti -0.00309 0.00570 0.00105 53 Ru 0.00651 0.10105 -0.03403 54 Ru -0.00005 -0.00146 1.63105 55 Ru 0.00003 0.00061 -2.38880 56 Ru 0.00034 -0.02827 0.34014 57 Ru -0.00096 0.06084 -0.33392 58 Ru -0.00253 0.03156 -0.01279 59 Ru -0.00414 -0.01171 0.02075 60 Ru 0.00086 0.01794 0.02692 61 Ru 0.00001 0.00248 1.64278 62 Ru 0.00037 -0.03936 -2.41256 63 Ru -0.00061 0.01914 0.28672 64 Ru -0.00023 -0.08446 -0.36019 65 Ru -0.00209 -0.00768 0.09059 66 Ru -0.00446 0.07450 0.04714 67 Ru -0.00079 -0.07269 0.17343 68 O 0.03080 0.00670 0.05250 69 O -0.01667 -0.05173 -0.02298 70 O 0.00211 0.04736 0.00182 71 O 0.11034 -0.00968 0.06577 72 Ti -0.00415 -0.02109 0.09287 73 Ti 0.00598 0.05681 -0.01148 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O O Ti Ru O Ti ORu O O 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 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 3.198439 0.001939 20.140537 ( 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 0.001915 -0.013037 23.366651 ( 0.0000, 0.0000, 0.0000) 9 O 3.198084 -0.014598 22.680244 ( 0.0000, 0.0000, 0.0000) 10 O 1.235304 1.557123 21.415336 ( 0.0000, 0.0000, 0.0000) 11 O 5.161729 1.556261 21.413964 ( 0.0000, 0.0000, 0.0000) 12 O 0.009530 0.043788 25.874334 ( 0.0000, 0.0000, 0.0000) 13 O 4.476464 1.565315 24.723086 ( 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 3.198454 3.116790 20.163668 ( 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 0.001430 3.128695 23.375680 ( 0.0000, 0.0000, 0.0000) 23 O 3.200894 3.113363 22.584492 ( 0.0000, 0.0000, 0.0000) 24 O 1.234299 4.673349 21.408648 ( 0.0000, 0.0000, 0.0000) 25 O 5.162491 4.673319 21.407925 ( 0.0000, 0.0000, 0.0000) 26 O 0.005538 3.053962 25.874999 ( 0.0000, 0.0000, 0.0000) 27 O 4.526848 4.722373 24.852535 ( 0.0000, 0.0000, 0.0000) 28 O 1.872733 4.722438 24.847632 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197954 6.210351 20.158550 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000248 6.215385 23.406670 ( 0.0000, 0.0000, 0.0000) 38 O 3.199225 6.225918 22.581971 ( 0.0000, 0.0000, 0.0000) 39 O 1.239706 7.772816 21.402298 ( 0.0000, 0.0000, 0.0000) 40 O 5.156880 7.773225 21.402681 ( 0.0000, 0.0000, 0.0000) 41 O 4.531097 7.715592 24.832648 ( 0.0000, 0.0000, 0.0000) 42 O 1.870469 7.715157 24.828000 ( 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 0.000864 -0.006439 21.397448 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198904 1.529422 21.457551 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198982 0.016965 25.120462 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.002747 1.545478 24.816222 ( 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 0.000822 3.122713 21.405502 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198941 4.667336 21.450355 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001583 4.558149 24.639513 ( 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 0.000766 6.223872 21.430558 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198610 7.794778 21.455536 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002351 7.870687 24.613630 ( 0.0000, 0.0000, 0.0000) 68 O 3.190912 6.218651 26.893153 ( 0.0000, 0.0000, 0.0000) 69 O 3.191580 3.087891 26.810406 ( 0.0000, 0.0000, 0.0000) 70 O 3.198006 0.014066 26.759326 ( 0.0000, 0.0000, 0.0000) 71 O 1.925375 1.567080 24.719247 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198146 6.222087 25.258505 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198614 3.089411 25.176658 ( 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 22:34:35 -2.72 +inf -534.248349 3 1 iter: 2 22:35:38 -2.10 -2.40 -556.721300 3 1 iter: 3 22:36:41 -2.41 -1.41 -535.462828 3 1 iter: 4 22:37:44 -2.60 -2.06 -534.047336 4 1 iter: 5 22:38:47 -3.37 -3.15 -534.043954 3 1 iter: 6 22:39:50 -3.99 -3.13 -534.037252 3 1 iter: 7 22:40:52 -4.39 -3.50 -534.035359 2 1 iter: 8 22:41:55 -4.90 -3.58 -534.039186 3 1 iter: 9 22:42:58 -5.01 -3.41 -534.035170 2 1 iter: 10 22:44:01 -5.41 -3.80 -534.035794 2 1 iter: 11 22:45:04 -5.46 -3.76 -534.036535 3 1 iter: 12 22:46:07 -5.68 -3.57 -534.035404 3 1 iter: 13 22:47:10 -5.72 -3.88 -534.033968 3 1 iter: 14 22:48:12 -6.02 -3.84 -534.034454 2 1 iter: 15 22:49:10 -6.17 -4.23 -534.034146 2 1 iter: 16 22:50:10 -6.49 -4.18 -534.034079 2 1 iter: 17 22:51:11 -6.77 -4.02 -534.034283 2 1 iter: 18 22:52:11 -7.01 -4.31 -534.034308 2 1 iter: 19 22:53:11 -7.22 -4.19 -534.034266 2 1 iter: 20 22:54:11 -6.71 -4.31 -534.034813 2 1 iter: 21 22:55:11 -7.00 -4.46 -534.034750 2 1 iter: 22 22:56:11 -7.21 -4.49 -534.034607 2 1 iter: 23 22:57:12 -7.29 -4.81 -534.034806 2 1 iter: 24 22:58:12 -7.63 -4.43 -534.034730 2 1 Converged after 24 iterations. Dipole moment: (-58.507200, -50.252619, -0.803936) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +442.425776 Potential: -601.892251 External: +0.000000 XC: -398.309569 Entropy (-ST): -1.824492 Local: +24.653560 -------------------------- Free energy: -534.946976 Extrapolated: -534.034730 Dipole-layer corrected work functions: 5.685869, 8.124942 eV Fermi level: -6.90541 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.99044 0.46709 0 335 -6.91565 0.35039 0 336 -6.89824 0.32140 0 337 -6.88361 0.29715 1 334 -6.95142 0.40870 1 335 -6.92205 0.36100 1 336 -6.90504 0.33273 1 337 -6.89066 0.30881 No gap Forces in eV/Ang: 0 O 0.00004 0.01227 -0.33140 1 O -0.00042 -0.00164 0.46638 2 O -0.44798 -0.00114 -0.66090 3 O 0.44786 -0.00113 -0.66101 4 O -0.00336 -0.00629 -0.02594 5 O 0.00211 0.11662 0.12876 6 O -0.00525 0.02433 -0.06884 7 O 0.00566 0.02426 -0.06700 8 O -0.00271 -0.00055 -0.00289 9 O 0.00533 0.02157 -0.03538 10 O 0.05021 -0.01780 0.01446 11 O -0.04149 -0.01305 0.02063 12 O -0.01324 0.05093 0.01795 13 O -0.04940 0.00396 0.10033 14 O 0.00014 -0.00515 -0.32215 15 O -0.00018 -0.00595 0.50222 16 O -0.45161 -0.00349 -0.65096 17 O 0.45164 -0.00354 -0.65109 18 O -0.00272 -0.00223 -0.00748 19 O 0.00171 -0.10130 0.18185 20 O -0.03308 0.00063 -0.07317 21 O 0.03343 0.00027 -0.07174 22 O -0.00724 0.03240 0.00291 23 O -0.01680 -0.00473 -0.03306 24 O -0.00880 0.01082 0.03010 25 O 0.01155 0.01128 0.03645 26 O -0.00381 0.01595 -0.02260 27 O -0.01062 0.06009 0.03125 28 O 0.01220 0.04860 0.03513 29 O -0.00001 -0.00181 -0.31917 30 O -0.00001 0.00787 0.49950 31 O -0.45311 0.00506 -0.65841 32 O 0.45312 0.00511 -0.65848 33 O 0.00053 0.00985 -0.00742 34 O 0.00102 0.01613 0.32742 35 O -0.01263 -0.02176 -0.07905 36 O 0.01282 -0.02139 -0.07775 37 O 0.00400 0.00736 0.02911 38 O -0.00280 -0.00752 -0.05439 39 O 0.00347 -0.01742 0.05712 40 O 0.00051 -0.01935 0.05530 41 O -0.01980 -0.03616 0.04242 42 O 0.02011 -0.04302 0.03741 43 O -0.00012 -0.00093 1.46263 44 O 0.00008 -0.00644 1.41843 45 O -0.00011 0.00654 1.42094 46 Ru -0.00006 -0.00063 1.64023 47 Ru 0.00030 0.04028 -2.40936 48 Ru 0.00150 0.00744 0.13358 49 Ru -0.00085 0.01694 -0.39414 50 Ru -0.00011 -0.03100 0.02143 51 Ru -0.00417 -0.05807 0.07715 52 Ti -0.00200 -0.04299 -0.01347 53 Ru 0.00685 0.05831 -0.01519 54 Ru -0.00004 -0.00148 1.63094 55 Ru 0.00015 0.00064 -2.38776 56 Ru 0.00053 -0.03051 0.32736 57 Ru -0.00075 0.07438 -0.32697 58 Ru 0.00001 0.01052 0.01980 59 Ru -0.00576 0.00451 0.01446 60 Ru 0.00138 -0.03790 -0.00199 61 Ru -0.00002 0.00252 1.64223 62 Ru 0.00030 -0.04065 -2.41218 63 Ru -0.00007 0.02518 0.29145 64 Ru -0.00024 -0.09522 -0.35115 65 Ru -0.00053 -0.00285 0.04357 66 Ru -0.00435 0.06141 0.04099 67 Ru -0.00105 -0.04806 0.11635 68 O 0.01923 0.01847 0.11724 69 O -0.01748 -0.05761 -0.03716 70 O -0.00047 0.04185 0.03355 71 O 0.05653 -0.00025 0.06971 72 Ti 0.00330 -0.06035 0.02897 73 Ti 0.00440 0.09085 0.01108 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 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 3.198059 0.000702 20.139465 ( 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 0.002239 -0.016867 23.367336 ( 0.0000, 0.0000, 0.0000) 9 O 3.198197 -0.009562 22.680440 ( 0.0000, 0.0000, 0.0000) 10 O 1.233900 1.555607 21.421844 ( 0.0000, 0.0000, 0.0000) 11 O 5.163022 1.554966 21.418947 ( 0.0000, 0.0000, 0.0000) 12 O 0.008743 0.042848 25.871102 ( 0.0000, 0.0000, 0.0000) 13 O 4.471864 1.564689 24.734205 ( 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 3.198166 3.116336 20.161908 ( 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 0.001112 3.133191 23.375326 ( 0.0000, 0.0000, 0.0000) 23 O 3.198086 3.110728 22.584353 ( 0.0000, 0.0000, 0.0000) 24 O 1.234425 4.674098 21.410496 ( 0.0000, 0.0000, 0.0000) 25 O 5.161984 4.674014 21.410566 ( 0.0000, 0.0000, 0.0000) 26 O 0.004962 3.055011 25.875694 ( 0.0000, 0.0000, 0.0000) 27 O 4.528491 4.727608 24.856281 ( 0.0000, 0.0000, 0.0000) 28 O 1.871756 4.726965 24.851553 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198269 6.213422 20.158697 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000558 6.213729 23.414261 ( 0.0000, 0.0000, 0.0000) 38 O 3.198277 6.224376 22.577083 ( 0.0000, 0.0000, 0.0000) 39 O 1.240699 7.771117 21.406448 ( 0.0000, 0.0000, 0.0000) 40 O 5.155498 7.771777 21.406877 ( 0.0000, 0.0000, 0.0000) 41 O 4.526944 7.709624 24.839226 ( 0.0000, 0.0000, 0.0000) 42 O 1.874916 7.709599 24.834702 ( 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 0.000583 -0.009717 21.399589 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198302 1.529408 21.456523 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198865 0.021702 25.127123 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003244 1.551791 24.811723 ( 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 0.000502 3.123465 21.404903 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198428 4.666252 21.450560 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001881 4.563738 24.641888 ( 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 0.000421 6.222817 21.439201 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198253 7.797020 21.457826 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002269 7.869228 24.626325 ( 0.0000, 0.0000, 0.0000) 68 O 3.192936 6.212977 26.912704 ( 0.0000, 0.0000, 0.0000) 69 O 3.190202 3.088011 26.811837 ( 0.0000, 0.0000, 0.0000) 70 O 3.199001 0.020606 26.765350 ( 0.0000, 0.0000, 0.0000) 71 O 1.930628 1.567822 24.726508 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197808 6.223973 25.276074 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199460 3.088031 25.178289 ( 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 23:00:26 -2.15 +inf -535.051034 3 1 iter: 2 23:01:27 -1.42 -2.08 -626.329460 35 1 iter: 3 23:02:28 -2.08 -1.15 -555.352117 33 1 iter: 4 23:03:28 -1.92 -1.48 -534.677552 37 1 iter: 5 23:04:29 -2.56 -2.29 -534.124666 3 1 iter: 6 23:05:29 -3.07 -2.65 -534.063852 3 1 iter: 7 23:06:29 -3.33 -3.04 -534.076668 3 1 iter: 8 23:07:30 -4.10 -2.77 -534.052328 3 1 iter: 9 23:08:31 -3.84 -3.21 -534.090531 3 1 iter: 10 23:09:31 -4.10 -2.78 -534.049327 2 1 iter: 11 23:10:31 -4.46 -3.25 -534.047866 3 1 iter: 12 23:11:32 -4.70 -3.29 -534.048242 2 1 iter: 13 23:12:33 -4.84 -3.27 -534.043175 2 1 iter: 14 23:13:33 -4.67 -3.62 -534.040493 3 1 iter: 15 23:14:34 -5.24 -3.47 -534.041043 3 1 iter: 16 23:15:35 -5.34 -3.83 -534.040535 2 1 iter: 17 23:16:35 -5.58 -3.59 -534.040568 2 1 iter: 18 23:17:35 -5.81 -3.66 -534.041441 2 1 iter: 19 23:18:36 -6.07 -4.13 -534.041089 2 1 iter: 20 23:19:36 -6.43 -3.98 -534.041121 2 1 iter: 21 23:20:36 -6.20 -4.14 -534.041479 2 1 iter: 22 23:21:36 -6.72 -4.52 -534.041465 2 1 iter: 23 23:22:37 -6.75 -4.57 -534.041935 2 1 iter: 24 23:23:38 -7.18 -4.23 -534.041671 2 1 iter: 25 23:24:38 -7.32 -4.52 -534.041839 2 1 iter: 26 23:25:39 -7.38 -4.31 -534.041472 2 1 iter: 27 23:26:39 -7.41 -4.63 -534.041528 2 1 Converged after 27 iterations. Dipole moment: (-58.443368, -50.689232, -0.806729) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +441.508799 Potential: -601.170335 External: +0.000000 XC: -398.135603 Entropy (-ST): -1.825007 Local: +24.668114 -------------------------- Free energy: -534.954032 Extrapolated: -534.041528 Dipole-layer corrected work functions: 5.686227, 8.133773 eV Fermi level: -6.91000 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.99396 0.46559 0 335 -6.92104 0.35171 0 336 -6.90064 0.31774 0 337 -6.88698 0.29513 1 334 -6.95632 0.40918 1 335 -6.92642 0.36064 1 336 -6.90890 0.33150 1 337 -6.89521 0.30874 Gap: 0.012 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 0.00003 0.01122 -0.33137 1 O -0.00021 0.00018 0.46704 2 O -0.44782 -0.00119 -0.66138 3 O 0.44777 -0.00122 -0.66147 4 O -0.00183 0.00142 -0.00887 5 O 0.00208 0.11788 0.15448 6 O -0.00381 0.02400 -0.06965 7 O 0.00400 0.02419 -0.06835 8 O -0.00676 -0.02121 0.10468 9 O 0.00520 -0.01995 -0.00785 10 O 0.06094 -0.01189 -0.02448 11 O -0.06642 -0.00808 -0.01391 12 O -0.00610 0.08612 -0.03594 13 O 0.03187 0.00964 0.03961 14 O 0.00002 -0.00337 -0.32412 15 O -0.00022 -0.00681 0.50084 16 O -0.45143 -0.00384 -0.65107 17 O 0.45143 -0.00382 -0.65114 18 O -0.00229 0.00730 0.01796 19 O 0.00185 -0.10596 0.19339 20 O -0.03436 0.00163 -0.07215 21 O 0.03468 0.00173 -0.07098 22 O -0.00776 0.02619 0.04660 23 O 0.00547 0.02864 -0.01299 24 O -0.01899 0.00057 0.01747 25 O 0.01438 -0.00084 0.01630 26 O 0.00057 0.03184 -0.01391 27 O -0.04152 0.03032 0.04660 28 O 0.02571 0.02801 0.04618 29 O -0.00003 -0.00176 -0.31890 30 O -0.00024 0.00786 0.50373 31 O -0.45308 0.00528 -0.65849 32 O 0.45306 0.00531 -0.65857 33 O -0.00348 -0.02425 0.00005 34 O -0.00020 0.02212 0.37571 35 O -0.01056 -0.02179 -0.08393 36 O 0.01085 -0.02201 -0.08288 37 O 0.00310 0.04785 -0.02542 38 O 0.00290 0.01819 -0.01954 39 O -0.02604 -0.01839 0.04816 40 O 0.02824 -0.02155 0.04482 41 O 0.04952 -0.01189 0.06480 42 O -0.05710 -0.02022 0.05649 43 O 0.00002 -0.00061 1.46294 44 O -0.00009 -0.00683 1.41806 45 O -0.00005 0.00686 1.42001 46 Ru -0.00002 -0.00085 1.64101 47 Ru 0.00022 0.04102 -2.41146 48 Ru 0.00067 0.00060 0.12336 49 Ru -0.00069 0.01213 -0.39213 50 Ru 0.00386 -0.00418 0.03808 51 Ru -0.00068 -0.06333 0.08938 52 Ti 0.00095 -0.10556 -0.02054 53 Ru 0.00434 -0.02538 -0.00793 54 Ru -0.00004 -0.00106 1.63273 55 Ru 0.00026 0.00096 -2.39082 56 Ru 0.00079 -0.03263 0.31340 57 Ru -0.00016 0.09137 -0.31777 58 Ru 0.00407 -0.02506 0.04633 59 Ru -0.00501 0.01834 -0.01524 60 Ru 0.00192 -0.07775 -0.02586 61 Ru -0.00008 0.00235 1.64330 62 Ru 0.00015 -0.04234 -2.41533 63 Ru 0.00078 0.03317 0.30106 64 Ru 0.00009 -0.10984 -0.33665 65 Ru 0.00277 0.00997 -0.02980 66 Ru -0.00242 0.04002 0.00883 67 Ru 0.00071 0.00329 0.05554 68 O 0.00353 0.04480 0.05596 69 O -0.02165 -0.04666 -0.01689 70 O -0.00452 0.04343 0.06376 71 O -0.04365 -0.00487 0.07269 72 Ti 0.01286 -0.09528 0.05246 73 Ti 0.00044 0.14156 0.01157 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 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 3.197757 0.000173 20.139717 ( 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 0.002558 -0.018819 23.369339 ( 0.0000, 0.0000, 0.0000) 9 O 3.197953 -0.007601 22.678878 ( 0.0000, 0.0000, 0.0000) 10 O 1.233809 1.555111 21.424166 ( 0.0000, 0.0000, 0.0000) 11 O 5.162728 1.554459 21.420591 ( 0.0000, 0.0000, 0.0000) 12 O 0.008583 0.043208 25.864925 ( 0.0000, 0.0000, 0.0000) 13 O 4.469481 1.564956 24.741772 ( 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 3.197883 3.116359 20.161331 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000911 3.136299 23.375537 ( 0.0000, 0.0000, 0.0000) 23 O 3.196647 3.110394 22.585387 ( 0.0000, 0.0000, 0.0000) 24 O 1.234255 4.674307 21.411082 ( 0.0000, 0.0000, 0.0000) 25 O 5.161419 4.674115 21.411309 ( 0.0000, 0.0000, 0.0000) 26 O 0.004884 3.055435 25.879371 ( 0.0000, 0.0000, 0.0000) 27 O 4.529201 4.731105 24.861553 ( 0.0000, 0.0000, 0.0000) 28 O 1.871308 4.730129 24.856979 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198273 6.214502 20.158755 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000700 6.214317 23.416283 ( 0.0000, 0.0000, 0.0000) 38 O 3.197711 6.223425 22.575568 ( 0.0000, 0.0000, 0.0000) 39 O 1.240534 7.769760 21.408306 ( 0.0000, 0.0000, 0.0000) 40 O 5.155213 7.770709 21.408915 ( 0.0000, 0.0000, 0.0000) 41 O 4.525473 7.705662 24.848666 ( 0.0000, 0.0000, 0.0000) 42 O 1.876520 7.705571 24.844705 ( 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 0.000426 -0.011323 21.400787 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197862 1.529637 21.457359 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.198894 0.022757 25.136361 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003710 1.556701 24.809193 ( 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 0.000213 3.123519 21.404598 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197855 4.666020 21.451342 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.002175 4.565114 24.644026 ( 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 0.000027 6.221830 21.441756 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197863 7.797614 21.459572 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002288 7.866792 24.632527 ( 0.0000, 0.0000, 0.0000) 68 O 3.194154 6.204834 26.931296 ( 0.0000, 0.0000, 0.0000) 69 O 3.188931 3.091250 26.815097 ( 0.0000, 0.0000, 0.0000) 70 O 3.200230 0.026089 26.774296 ( 0.0000, 0.0000, 0.0000) 71 O 1.933403 1.568861 24.733067 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197906 6.222632 25.294438 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199973 3.089716 25.181553 ( 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 23:28:40 -2.35 +inf -534.164293 3 1 iter: 2 23:29:32 -2.28 -2.51 -547.734491 3 1 iter: 3 23:30:24 -2.50 -1.54 -534.166376 4 1 iter: 4 23:31:16 -3.15 -2.64 -534.052356 3 1 iter: 5 23:32:08 -3.62 -3.28 -534.047395 3 1 iter: 6 23:33:00 -4.24 -3.21 -534.048512 2 1 iter: 7 23:33:52 -4.60 -3.35 -534.053361 3 1 iter: 8 23:34:44 -4.83 -3.29 -534.053612 2 1 iter: 9 23:35:36 -5.08 -3.21 -534.047277 2 1 iter: 10 23:36:28 -5.24 -3.55 -534.045204 3 1 iter: 11 23:37:20 -5.35 -3.77 -534.045750 2 1 iter: 12 23:38:12 -5.14 -3.70 -534.043556 3 1 iter: 13 23:39:04 -5.51 -3.47 -534.044388 3 1 iter: 14 23:39:56 -5.59 -3.70 -534.043649 3 1 iter: 15 23:40:48 -5.86 -3.80 -534.044117 3 1 iter: 16 23:41:40 -6.11 -4.08 -534.044196 2 1 iter: 17 23:42:32 -6.30 -4.09 -534.045118 2 1 iter: 18 23:43:24 -6.78 -4.12 -534.044424 2 1 iter: 19 23:44:16 -6.46 -4.30 -534.044752 2 1 iter: 20 23:45:09 -6.90 -4.54 -534.044607 2 1 iter: 21 23:46:01 -7.04 -4.57 -534.044651 2 1 iter: 22 23:46:52 -7.24 -4.67 -534.044617 2 1 iter: 23 23:47:44 -7.21 -4.70 -534.044531 2 1 iter: 24 23:48:36 -7.71 -4.80 -534.044507 2 1 Converged after 24 iterations. Dipole moment: (-58.444199, -51.007869, -0.808133) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.699842 Potential: -600.509932 External: +0.000000 XC: -397.997218 Entropy (-ST): -1.826228 Local: +24.675915 -------------------------- Free energy: -534.957621 Extrapolated: -534.044507 Dipole-layer corrected work functions: 5.686452, 8.138258 eV Fermi level: -6.91235 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.99557 0.46454 0 335 -6.92412 0.35293 0 336 -6.90223 0.31647 0 337 -6.88875 0.29417 1 334 -6.95898 0.40967 1 335 -6.92823 0.35974 1 336 -6.91071 0.33060 1 337 -6.89760 0.30879 Gap: 0.013 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 -0.00003 0.01127 -0.33067 1 O -0.00008 0.00077 0.46834 2 O -0.44850 -0.00122 -0.66124 3 O 0.44851 -0.00126 -0.66131 4 O -0.00137 0.00320 -0.00041 5 O 0.00196 0.11931 0.16748 6 O -0.00409 0.02375 -0.06987 7 O 0.00403 0.02403 -0.06917 8 O -0.00805 -0.03156 0.14632 9 O 0.00523 -0.03905 0.03184 10 O 0.04761 -0.01527 -0.02559 11 O -0.06128 -0.01118 -0.01307 12 O -0.00369 0.08425 -0.03948 13 O 0.06871 0.01214 -0.01702 14 O -0.00008 -0.00299 -0.32537 15 O -0.00020 -0.00723 0.49977 16 O -0.45190 -0.00385 -0.65092 17 O 0.45190 -0.00381 -0.65095 18 O -0.00162 0.00927 0.02776 19 O 0.00172 -0.10767 0.19838 20 O -0.03474 0.00208 -0.07240 21 O 0.03495 0.00238 -0.07162 22 O -0.00698 -0.00137 0.05733 23 O 0.01630 0.03621 -0.00869 24 O -0.02124 -0.00535 0.01384 25 O 0.01598 -0.00635 0.01278 26 O 0.00345 0.03869 -0.01736 27 O -0.05905 -0.00241 0.04494 28 O 0.02518 0.01238 0.05178 29 O -0.00004 -0.00120 -0.31956 30 O -0.00032 0.00798 0.50526 31 O -0.45376 0.00519 -0.65819 32 O 0.45374 0.00520 -0.65826 33 O -0.00460 -0.03555 0.00200 34 O -0.00141 0.02680 0.38949 35 O -0.01043 -0.02169 -0.08588 36 O 0.01067 -0.02213 -0.08532 37 O 0.00245 0.05303 -0.02255 38 O 0.00324 0.03103 -0.01486 39 O -0.02945 -0.01491 0.04320 40 O 0.02905 -0.01942 0.03954 41 O 0.08702 -0.01145 0.06351 42 O -0.09712 -0.01310 0.05734 43 O 0.00008 -0.00061 1.46133 44 O -0.00016 -0.00676 1.41715 45 O 0.00001 0.00698 1.41846 46 Ru -0.00002 -0.00119 1.64124 47 Ru 0.00010 0.04031 -2.41314 48 Ru 0.00020 -0.00155 0.12777 49 Ru -0.00039 0.00898 -0.38993 50 Ru 0.00315 0.00765 0.04287 51 Ru 0.00169 -0.04643 0.06562 52 Ti 0.00224 -0.09785 -0.01288 53 Ru -0.00211 -0.05555 -0.00320 54 Ru -0.00004 -0.00079 1.63351 55 Ru 0.00025 0.00155 -2.39358 56 Ru 0.00081 -0.03217 0.31319 57 Ru 0.00030 0.09575 -0.31613 58 Ru 0.00343 -0.03845 0.04799 59 Ru -0.00211 0.01794 -0.03091 60 Ru -0.00032 -0.06412 -0.02780 61 Ru -0.00012 0.00226 1.64373 62 Ru 0.00003 -0.04255 -2.41758 63 Ru 0.00110 0.03500 0.30706 64 Ru 0.00052 -0.11465 -0.33111 65 Ru 0.00372 0.01646 -0.05252 66 Ru 0.00029 0.01857 -0.01437 67 Ru 0.00146 0.03230 0.02248 68 O -0.00275 0.02321 0.03113 69 O -0.02243 -0.03360 -0.00184 70 O -0.01338 0.02925 0.04453 71 O -0.09751 -0.01401 0.03945 72 Ti 0.01449 -0.06590 0.03215 73 Ti -0.00050 0.14094 0.01073 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 3.197345 -0.000179 20.140906 ( 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 0.002946 -0.020975 23.374551 ( 0.0000, 0.0000, 0.0000) 9 O 3.197433 -0.006954 22.676295 ( 0.0000, 0.0000, 0.0000) 10 O 1.234587 1.554728 21.425113 ( 0.0000, 0.0000, 0.0000) 11 O 5.161051 1.553972 21.421169 ( 0.0000, 0.0000, 0.0000) 12 O 0.008681 0.044876 25.854089 ( 0.0000, 0.0000, 0.0000) 13 O 4.468269 1.566008 24.749965 ( 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 3.197466 3.116726 20.161437 ( 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 0.000638 3.139682 23.376759 ( 0.0000, 0.0000, 0.0000) 23 O 3.195540 3.111495 22.587436 ( 0.0000, 0.0000, 0.0000) 24 O 1.233663 4.674184 21.411344 ( 0.0000, 0.0000, 0.0000) 25 O 5.160723 4.673811 21.411480 ( 0.0000, 0.0000, 0.0000) 26 O 0.005120 3.056061 25.886079 ( 0.0000, 0.0000, 0.0000) 27 O 4.528982 4.734793 24.870441 ( 0.0000, 0.0000, 0.0000) 28 O 1.871129 4.733946 24.866325 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198063 6.214615 20.158792 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000832 6.216827 23.416355 ( 0.0000, 0.0000, 0.0000) 38 O 3.197102 6.222725 22.574996 ( 0.0000, 0.0000, 0.0000) 39 O 1.239481 7.767913 21.410052 ( 0.0000, 0.0000, 0.0000) 40 O 5.155534 7.769249 21.410975 ( 0.0000, 0.0000, 0.0000) 41 O 4.526145 7.700723 24.864514 ( 0.0000, 0.0000, 0.0000) 42 O 1.875855 7.700394 24.861637 ( 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 0.000256 -0.012646 21.402397 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197351 1.529961 21.459837 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.199043 0.021821 25.151575 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.004259 1.562770 24.806670 ( 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 -0.000200 3.122898 21.404718 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197012 4.666245 21.452445 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.002556 4.564317 24.646716 ( 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 -0.000551 6.220591 21.441507 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197314 7.797527 21.461557 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002389 7.863179 24.637843 ( 0.0000, 0.0000, 0.0000) 68 O 3.195393 6.191014 26.958216 ( 0.0000, 0.0000, 0.0000) 69 O 3.186940 3.097633 26.820991 ( 0.0000, 0.0000, 0.0000) 70 O 3.201908 0.033486 26.788958 ( 0.0000, 0.0000, 0.0000) 71 O 1.934574 1.570299 24.741972 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198405 6.219062 25.321562 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200533 3.094827 25.187416 ( 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 23:50:32 -2.03 +inf -534.095456 3 1 iter: 2 23:51:25 -2.54 -2.71 -538.779267 2 1 iter: 3 23:52:17 -2.84 -1.78 -534.068686 3 1 iter: 4 23:53:09 -3.49 -2.98 -534.061184 3 1 iter: 5 23:54:01 -4.09 -3.02 -534.055324 3 1 iter: 6 23:54:53 -4.30 -3.24 -534.050498 3 1 iter: 7 23:55:45 -4.47 -3.48 -534.052031 3 1 iter: 8 23:56:37 -4.73 -3.42 -534.049230 2 1 iter: 9 23:57:33 -5.01 -3.30 -534.051090 2 1 iter: 10 23:58:36 -4.99 -3.52 -534.051020 3 1 iter: 11 23:59:39 -5.12 -3.43 -534.049452 3 1 iter: 12 00:00:42 -4.95 -3.56 -534.048397 3 1 iter: 13 00:01:45 -5.32 -3.36 -534.048050 2 1 iter: 14 00:02:48 -5.53 -3.61 -534.048104 2 1 iter: 15 00:03:50 -5.72 -3.54 -534.048418 2 1 iter: 16 00:04:53 -6.20 -3.82 -534.048536 2 1 iter: 17 00:05:56 -6.31 -4.05 -534.048655 2 1 iter: 18 00:06:59 -6.63 -3.96 -534.048509 2 1 iter: 19 00:08:02 -5.90 -4.00 -534.049918 2 1 iter: 20 00:09:05 -6.36 -4.00 -534.049391 2 1 iter: 21 00:10:08 -6.63 -4.31 -534.049287 2 1 iter: 22 00:11:11 -6.94 -4.41 -534.049210 2 1 iter: 23 00:12:14 -7.32 -4.50 -534.048949 2 1 iter: 24 00:13:17 -7.36 -4.55 -534.048985 2 1 iter: 25 00:14:20 -7.93 -4.81 -534.049091 2 1 Converged after 25 iterations. Dipole moment: (-58.473300, -51.334221, -0.809136) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.636688 Potential: -599.627141 External: +0.000000 XC: -397.827251 Entropy (-ST): -1.827716 Local: +24.682470 -------------------------- Free energy: -534.962949 Extrapolated: -534.049091 Dipole-layer corrected work functions: 5.686368, 8.141217 eV Fermi level: -6.91379 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.99658 0.46394 0 335 -6.92580 0.35333 0 336 -6.90343 0.31608 0 337 -6.88964 0.29328 1 334 -6.96108 0.41070 1 335 -6.92866 0.35807 1 336 -6.91111 0.32886 1 337 -6.89914 0.30895 Gap: 0.014 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 -0.00014 0.01179 -0.32857 1 O 0.00009 0.00140 0.47251 2 O -0.44822 -0.00114 -0.66117 3 O 0.44835 -0.00118 -0.66120 4 O -0.00035 0.00218 0.00234 5 O 0.00156 0.12062 0.18567 6 O -0.00505 0.02373 -0.06921 7 O 0.00464 0.02399 -0.06946 8 O -0.01290 -0.02654 0.13118 9 O 0.00445 -0.05164 0.09982 10 O 0.01894 -0.02371 -0.01380 11 O -0.03303 -0.02031 0.00061 12 O 0.00165 0.06717 0.02825 13 O 0.07667 0.01363 -0.04670 14 O -0.00019 -0.00357 -0.32628 15 O -0.00010 -0.00790 0.50078 16 O -0.45123 -0.00400 -0.65098 17 O 0.45122 -0.00393 -0.65097 18 O -0.00028 0.00566 0.02856 19 O 0.00122 -0.10861 0.20565 20 O -0.03419 0.00202 -0.07285 21 O 0.03423 0.00241 -0.07273 22 O -0.00455 -0.05500 0.03341 23 O 0.02663 0.02667 -0.00799 24 O -0.01848 -0.01137 0.01183 25 O 0.01861 -0.00982 0.01393 26 O 0.00720 0.03351 -0.02284 27 O -0.04382 -0.04191 0.04656 28 O 0.02264 -0.03026 0.03206 29 O -0.00004 -0.00006 -0.31956 30 O -0.00030 0.00789 0.50789 31 O -0.45345 0.00511 -0.65808 32 O 0.45345 0.00510 -0.65812 33 O -0.00424 -0.03225 0.00248 34 O -0.00311 0.03241 0.39201 35 O -0.01101 -0.02151 -0.08563 36 O 0.01108 -0.02200 -0.08597 37 O 0.00064 0.02575 0.00834 38 O 0.00173 0.04022 -0.01050 39 O -0.01637 -0.00090 0.02840 40 O 0.01403 -0.00894 0.02558 41 O 0.05444 0.02039 0.04564 42 O -0.09128 0.01414 0.04557 43 O 0.00012 0.00004 1.46117 44 O -0.00018 -0.00702 1.41858 45 O 0.00008 0.00678 1.41921 46 Ru -0.00004 -0.00096 1.64024 47 Ru -0.00011 0.03890 -2.41241 48 Ru -0.00039 -0.00098 0.14307 49 Ru 0.00012 0.00603 -0.38405 50 Ru -0.00118 0.01548 0.04101 51 Ru 0.00257 -0.01002 0.01597 52 Ti 0.00546 -0.03449 -0.01695 53 Ru -0.01307 -0.04561 0.00653 54 Ru -0.00005 -0.00102 1.63307 55 Ru 0.00014 0.00196 -2.39335 56 Ru 0.00058 -0.03065 0.32266 57 Ru 0.00089 0.09295 -0.31531 58 Ru -0.00058 -0.04251 0.03228 59 Ru 0.00231 0.00579 -0.03455 60 Ru -0.00767 -0.00017 -0.00495 61 Ru -0.00015 0.00193 1.64259 62 Ru -0.00014 -0.04176 -2.41619 63 Ru 0.00113 0.03385 0.31254 64 Ru 0.00116 -0.11371 -0.32583 65 Ru 0.00296 0.01376 -0.03869 66 Ru 0.00325 -0.00708 -0.03595 67 Ru 0.00223 0.04433 -0.00285 68 O 0.00821 0.03772 0.01605 69 O -0.00442 -0.03640 0.00688 70 O -0.01780 -0.01008 0.02093 71 O -0.09401 -0.01464 -0.01984 72 Ti 0.01033 -0.01813 0.06278 73 Ti -0.00289 0.09692 0.02103 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 3.197081 -0.000301 20.141987 ( 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 0.002932 -0.022573 23.380662 ( 0.0000, 0.0000, 0.0000) 9 O 3.197132 -0.007592 22.676774 ( 0.0000, 0.0000, 0.0000) 10 O 1.235593 1.554153 21.424905 ( 0.0000, 0.0000, 0.0000) 11 O 5.159207 1.553349 21.421032 ( 0.0000, 0.0000, 0.0000) 12 O 0.008862 0.046286 25.847852 ( 0.0000, 0.0000, 0.0000) 13 O 4.469263 1.566556 24.754307 ( 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 3.197198 3.117052 20.162118 ( 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 0.000401 3.141100 23.378911 ( 0.0000, 0.0000, 0.0000) 23 O 3.195435 3.112848 22.588697 ( 0.0000, 0.0000, 0.0000) 24 O 1.232917 4.673590 21.411466 ( 0.0000, 0.0000, 0.0000) 25 O 5.160639 4.673112 21.411548 ( 0.0000, 0.0000, 0.0000) 26 O 0.005468 3.057021 25.889728 ( 0.0000, 0.0000, 0.0000) 27 O 4.527292 4.735608 24.876901 ( 0.0000, 0.0000, 0.0000) 28 O 1.872261 4.735024 24.872693 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197836 6.214024 20.158924 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000925 6.219098 23.416381 ( 0.0000, 0.0000, 0.0000) 38 O 3.196773 6.222986 22.574620 ( 0.0000, 0.0000, 0.0000) 39 O 1.238382 7.766836 21.411327 ( 0.0000, 0.0000, 0.0000) 40 O 5.156106 7.768290 21.412424 ( 0.0000, 0.0000, 0.0000) 41 O 4.527175 7.699298 24.875416 ( 0.0000, 0.0000, 0.0000) 42 O 1.873988 7.698584 24.873317 ( 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 0.000112 -0.013125 21.404224 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197074 1.529953 21.462100 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.199268 0.020429 25.161328 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.004378 1.565961 24.804631 ( 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 -0.000496 3.121709 21.406007 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196510 4.666512 21.452629 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.002645 4.564047 24.649526 ( 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 -0.000899 6.219795 21.439970 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197012 7.797446 21.462636 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002510 7.861191 24.641995 ( 0.0000, 0.0000, 0.0000) 68 O 3.196202 6.182423 26.976613 ( 0.0000, 0.0000, 0.0000) 69 O 3.185657 3.101327 26.825173 ( 0.0000, 0.0000, 0.0000) 70 O 3.202753 0.038044 26.799223 ( 0.0000, 0.0000, 0.0000) 71 O 1.933384 1.570608 24.747231 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198927 6.216231 25.341259 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200804 3.100001 25.191940 ( 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 00:16:37 -2.33 +inf -534.305622 3 1 iter: 2 00:17:41 -2.02 -2.36 -560.336952 3 1 iter: 3 00:18:44 -2.33 -1.38 -535.410743 3 1 iter: 4 00:19:47 -2.56 -2.07 -534.078518 4 1 iter: 5 00:20:50 -3.30 -2.84 -534.065928 3 1 iter: 6 00:21:53 -3.96 -3.01 -534.059020 3 1 iter: 7 00:22:55 -4.50 -3.13 -534.057406 2 1 iter: 8 00:23:58 -4.24 -3.32 -534.099561 3 1 iter: 9 00:25:02 -4.51 -2.79 -534.053629 3 1 iter: 10 00:26:05 -4.76 -3.47 -534.054782 3 1 iter: 11 00:27:07 -4.60 -3.47 -534.062192 3 1 iter: 12 00:28:11 -4.81 -3.13 -534.056409 3 1 iter: 13 00:29:14 -5.04 -3.35 -534.052659 3 1 iter: 14 00:30:17 -5.12 -3.58 -534.051192 2 1 iter: 15 00:31:20 -5.23 -3.78 -534.050190 2 1 iter: 16 00:32:23 -5.20 -3.72 -534.050407 2 1 iter: 17 00:33:26 -5.57 -3.94 -534.050463 2 1 iter: 18 00:34:29 -5.85 -4.01 -534.051046 2 1 iter: 19 00:35:32 -6.01 -3.99 -534.050398 2 1 iter: 20 00:36:35 -5.89 -3.89 -534.052745 2 1 iter: 21 00:37:38 -6.50 -3.74 -534.051490 2 1 iter: 22 00:38:41 -6.91 -4.05 -534.051943 2 1 iter: 23 00:39:39 -6.83 -3.91 -534.051220 2 1 iter: 24 00:40:39 -6.50 -4.29 -534.050840 2 1 iter: 25 00:41:40 -6.70 -4.69 -534.050582 2 1 iter: 26 00:42:40 -7.37 -4.33 -534.050882 2 1 iter: 27 00:43:41 -7.24 -4.74 -534.050822 2 1 iter: 28 00:44:41 -7.39 -4.98 -534.050797 2 1 iter: 29 00:45:42 -7.63 -5.02 -534.050842 2 1 Converged after 29 iterations. Dipole moment: (-58.476357, -51.423654, -0.808901) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.775571 Potential: -598.907434 External: +0.000000 XC: -397.691656 Entropy (-ST): -1.828505 Local: +24.686930 -------------------------- Free energy: -534.965094 Extrapolated: -534.050842 Dipole-layer corrected work functions: 5.686510, 8.140645 eV Fermi level: -6.91358 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.99619 0.46369 0 335 -6.92701 0.35568 0 336 -6.90285 0.31548 0 337 -6.88903 0.29263 1 334 -6.96155 0.41178 1 335 -6.92785 0.35709 1 336 -6.91022 0.32774 1 337 -6.89883 0.30881 Gap: 0.016 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 -0.00022 0.01183 -0.32748 1 O 0.00020 0.00129 0.47484 2 O -0.44851 -0.00114 -0.66116 3 O 0.44870 -0.00116 -0.66117 4 O 0.00041 -0.00069 -0.00387 5 O 0.00110 0.12039 0.20407 6 O -0.00591 0.02396 -0.06872 7 O 0.00530 0.02415 -0.06960 8 O -0.01934 -0.01467 0.06054 9 O 0.00380 -0.04826 0.11884 10 O -0.00143 -0.03020 0.00432 11 O -0.00479 -0.02726 0.01906 12 O 0.00780 0.03919 0.09516 13 O 0.04392 0.01237 -0.04342 14 O -0.00024 -0.00469 -0.32683 15 O 0.00001 -0.00804 0.50198 16 O -0.45115 -0.00388 -0.65094 17 O 0.45115 -0.00382 -0.65092 18 O 0.00039 0.00156 0.01869 19 O 0.00060 -0.11195 0.21871 20 O -0.03412 0.00179 -0.07306 21 O 0.03402 0.00218 -0.07343 22 O -0.00330 -0.07006 0.00463 23 O 0.02683 0.01216 -0.01124 24 O -0.01173 -0.01007 0.01094 25 O 0.01754 -0.00596 0.01440 26 O 0.00866 0.02834 -0.01736 27 O 0.00089 -0.03140 0.04846 28 O -0.00189 -0.02774 0.03720 29 O -0.00005 0.00056 -0.32039 30 O -0.00025 0.00783 0.50889 31 O -0.45363 0.00491 -0.65804 32 O 0.45366 0.00489 -0.65806 33 O -0.00308 -0.02072 -0.00042 34 O -0.00415 0.03392 0.38673 35 O -0.01194 -0.02171 -0.08466 36 O 0.01183 -0.02213 -0.08565 37 O -0.00159 -0.00406 0.02788 38 O 0.00060 0.03654 -0.02710 39 O 0.00204 0.01138 0.01490 40 O -0.00313 0.00095 0.01245 41 O 0.01191 0.00434 0.07176 42 O -0.03276 0.00623 0.06378 43 O 0.00011 0.00018 1.46038 44 O -0.00014 -0.00712 1.41827 45 O 0.00010 0.00684 1.41815 46 Ru -0.00006 -0.00120 1.64013 47 Ru -0.00025 0.03838 -2.41350 48 Ru -0.00084 0.00082 0.15396 49 Ru 0.00046 0.00577 -0.37736 50 Ru -0.00452 0.00846 0.02728 51 Ru 0.00137 -0.00236 -0.01717 52 Ti 0.00671 0.01688 -0.00180 53 Ru -0.01390 -0.03240 0.01029 54 Ru -0.00006 -0.00104 1.63302 55 Ru 0.00003 0.00294 -2.39433 56 Ru 0.00022 -0.03046 0.33105 57 Ru 0.00128 0.08757 -0.31424 58 Ru -0.00335 -0.02821 0.00293 59 Ru 0.00471 0.00007 -0.01964 60 Ru -0.00875 0.04002 0.00551 61 Ru -0.00017 0.00198 1.64226 62 Ru -0.00021 -0.04222 -2.41710 63 Ru 0.00096 0.03268 0.31258 64 Ru 0.00160 -0.10896 -0.32312 65 Ru 0.00269 0.01232 -0.00614 66 Ru 0.00339 -0.00762 -0.03526 67 Ru -0.00418 0.04051 -0.01588 68 O 0.00079 0.08174 -0.00188 69 O 0.01236 -0.05032 0.00207 70 O -0.00240 -0.05591 -0.03197 71 O -0.03169 -0.00107 -0.04036 72 Ti 0.00663 0.00839 -0.00650 73 Ti -0.00797 0.04395 0.02064 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 3.197130 -0.000173 20.141514 ( 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 0.002350 -0.022481 23.382618 ( 0.0000, 0.0000, 0.0000) 9 O 3.197439 -0.009267 22.679564 ( 0.0000, 0.0000, 0.0000) 10 O 1.236708 1.553312 21.424383 ( 0.0000, 0.0000, 0.0000) 11 O 5.158031 1.552694 21.421214 ( 0.0000, 0.0000, 0.0000) 12 O 0.008777 0.048365 25.851891 ( 0.0000, 0.0000, 0.0000) 13 O 4.470699 1.566514 24.752017 ( 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 3.197250 3.117121 20.162876 ( 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 0.000227 3.139129 23.379545 ( 0.0000, 0.0000, 0.0000) 23 O 3.196317 3.113500 22.587439 ( 0.0000, 0.0000, 0.0000) 24 O 1.232417 4.673407 21.412098 ( 0.0000, 0.0000, 0.0000) 25 O 5.161529 4.673052 21.412289 ( 0.0000, 0.0000, 0.0000) 26 O 0.005624 3.058111 25.887314 ( 0.0000, 0.0000, 0.0000) 27 O 4.526024 4.734514 24.876680 ( 0.0000, 0.0000, 0.0000) 28 O 1.873065 4.734041 24.872167 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197743 6.213043 20.158835 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000941 6.219562 23.416165 ( 0.0000, 0.0000, 0.0000) 38 O 3.196946 6.224232 22.573672 ( 0.0000, 0.0000, 0.0000) 39 O 1.238298 7.767105 21.412302 ( 0.0000, 0.0000, 0.0000) 40 O 5.156398 7.768190 21.413215 ( 0.0000, 0.0000, 0.0000) 41 O 4.528160 7.700391 24.874398 ( 0.0000, 0.0000, 0.0000) 42 O 1.872312 7.699542 24.871787 ( 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 0.000115 -0.012773 21.405107 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197213 1.528542 21.463242 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.199380 0.018733 25.157580 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.004023 1.563957 24.805167 ( 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 -0.000415 3.120867 21.407039 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196697 4.666776 21.451763 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.002387 4.563501 24.648983 ( 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 -0.000680 6.220434 21.439122 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197157 7.798238 21.461783 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002459 7.862304 24.642100 ( 0.0000, 0.0000, 0.0000) 68 O 3.196115 6.187669 26.971372 ( 0.0000, 0.0000, 0.0000) 69 O 3.185833 3.098063 26.823693 ( 0.0000, 0.0000, 0.0000) 70 O 3.202076 0.036232 26.796220 ( 0.0000, 0.0000, 0.0000) 71 O 1.931701 1.569807 24.745714 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.199194 6.215334 25.336425 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200543 3.103143 25.191239 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:47:55 -3.15 +inf -534.113608 3 1 iter: 2 00:48:56 -2.79 -2.77 -539.293657 3 1 iter: 3 00:49:57 -2.96 -1.73 -534.068895 4 1 iter: 4 00:50:57 -3.66 -3.01 -534.057282 3 1 iter: 5 00:51:58 -4.45 -3.40 -534.053897 3 1 iter: 6 00:52:59 -4.73 -3.51 -534.054444 2 1 iter: 7 00:53:59 -5.25 -3.85 -534.053805 3 1 iter: 8 00:55:00 -5.36 -3.68 -534.053473 2 1 iter: 9 00:56:00 -5.67 -3.85 -534.054034 2 1 iter: 10 00:57:01 -6.00 -3.99 -534.053918 2 1 iter: 11 00:58:02 -6.26 -3.99 -534.053672 2 1 iter: 12 00:59:04 -5.94 -4.11 -534.053972 2 1 iter: 13 01:00:09 -6.01 -4.39 -534.054709 2 1 iter: 14 01:01:10 -6.61 -4.00 -534.054336 2 1 iter: 15 01:02:11 -7.01 -4.20 -534.054339 2 1 iter: 16 01:03:11 -7.17 -4.17 -534.054185 2 1 iter: 17 01:04:12 -7.10 -4.30 -534.054152 2 1 iter: 18 01:05:12 -7.16 -4.41 -534.053906 2 1 iter: 19 01:06:13 -7.67 -4.74 -534.053959 2 1 Converged after 19 iterations. Dipole moment: (-58.422409, -51.249802, -0.808248) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.967379 Potential: -599.056865 External: +0.000000 XC: -397.734366 Entropy (-ST): -1.826465 Local: +24.683126 -------------------------- Free energy: -534.967191 Extrapolated: -534.053959 Dipole-layer corrected work functions: 5.686120, 8.138273 eV Fermi level: -6.91220 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.99553 0.46470 0 335 -6.92661 0.35732 0 336 -6.90143 0.31541 0 337 -6.88708 0.29169 1 334 -6.96055 0.41239 1 335 -6.92678 0.35760 1 336 -6.90918 0.32831 1 337 -6.89719 0.30837 Gap: 0.017 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 -0.00018 0.01162 -0.32834 1 O 0.00019 0.00063 0.47454 2 O -0.44871 -0.00108 -0.66132 3 O 0.44887 -0.00109 -0.66133 4 O 0.00079 -0.00260 -0.00977 5 O 0.00072 0.11714 0.21322 6 O -0.00579 0.02519 -0.06879 7 O 0.00529 0.02532 -0.06973 8 O -0.01540 -0.00627 0.02039 9 O 0.00293 -0.03352 0.11381 10 O -0.01477 -0.02925 0.01302 11 O 0.01561 -0.02715 0.02485 12 O 0.00007 0.01279 0.09996 13 O 0.00834 0.01682 -0.03284 14 O -0.00020 -0.00549 -0.32674 15 O 0.00004 -0.00801 0.50363 16 O -0.45131 -0.00391 -0.65084 17 O 0.45133 -0.00387 -0.65082 18 O 0.00027 0.00047 0.01114 19 O 0.00026 -0.11530 0.22564 20 O -0.03427 0.00129 -0.07323 21 O 0.03413 0.00158 -0.07373 22 O -0.00163 -0.05134 -0.00395 23 O 0.01558 -0.00244 -0.00294 24 O -0.00612 -0.00775 0.00516 25 O 0.01016 -0.00364 0.00583 26 O 0.00636 0.01888 -0.01091 27 O 0.02152 -0.02075 0.03955 28 O -0.01640 -0.01718 0.03129 29 O -0.00007 0.00024 -0.32035 30 O -0.00019 0.00789 0.50823 31 O -0.45379 0.00495 -0.65830 32 O 0.45382 0.00494 -0.65830 33 O -0.00187 -0.01054 -0.00151 34 O -0.00345 0.03258 0.38398 35 O -0.01180 -0.02289 -0.08322 36 O 0.01161 -0.02320 -0.08421 37 O -0.00355 -0.01667 0.03242 38 O 0.00125 0.02835 -0.03393 39 O 0.01293 0.01511 0.00197 40 O -0.01363 0.00712 -0.00101 41 O -0.01239 -0.00600 0.07222 42 O 0.00096 -0.00508 0.06592 43 O 0.00007 0.00027 1.46392 44 O -0.00006 -0.00735 1.41986 45 O 0.00006 0.00687 1.41981 46 Ru -0.00005 -0.00108 1.64089 47 Ru -0.00024 0.04003 -2.41223 48 Ru -0.00077 0.00400 0.14805 49 Ru 0.00026 0.00773 -0.37416 50 Ru -0.00550 0.00611 0.01560 51 Ru -0.00085 -0.00531 -0.02881 52 Ti 0.00496 0.04799 0.02655 53 Ru -0.00710 -0.00193 0.01489 54 Ru -0.00005 -0.00122 1.63300 55 Ru -0.00002 0.00305 -2.39158 56 Ru 0.00007 -0.03327 0.33721 57 Ru 0.00113 0.08509 -0.31223 58 Ru -0.00293 -0.02004 -0.01026 59 Ru 0.00488 -0.00151 -0.00073 60 Ru -0.00590 0.05932 0.00037 61 Ru -0.00014 0.00204 1.64241 62 Ru -0.00017 -0.04363 -2.41516 63 Ru 0.00082 0.03311 0.30720 64 Ru 0.00135 -0.10577 -0.32318 65 Ru 0.00239 0.00143 0.01969 66 Ru 0.00245 0.00108 -0.02378 67 Ru -0.00816 0.02493 -0.00111 68 O 0.00318 0.05005 0.02747 69 O 0.00022 -0.03865 0.03798 70 O -0.00667 -0.03818 -0.05167 71 O 0.00405 0.00504 -0.03458 72 Ti -0.00148 0.03742 -0.02399 73 Ti -0.00924 -0.01695 -0.00450 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 3.197115 -0.000419 20.140268 ( 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 0.001323 -0.024024 23.386700 ( 0.0000, 0.0000, 0.0000) 9 O 3.198007 -0.010870 22.685959 ( 0.0000, 0.0000, 0.0000) 10 O 1.237453 1.551060 21.425944 ( 0.0000, 0.0000, 0.0000) 11 O 5.157122 1.550822 21.423505 ( 0.0000, 0.0000, 0.0000) 12 O 0.008371 0.051507 25.858242 ( 0.0000, 0.0000, 0.0000) 13 O 4.472153 1.566834 24.751033 ( 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 3.197249 3.117152 20.163734 ( 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 -0.000153 3.136750 23.380449 ( 0.0000, 0.0000, 0.0000) 23 O 3.197060 3.113602 22.585691 ( 0.0000, 0.0000, 0.0000) 24 O 1.231587 4.673247 21.413647 ( 0.0000, 0.0000, 0.0000) 25 O 5.162822 4.673119 21.414217 ( 0.0000, 0.0000, 0.0000) 26 O 0.005772 3.060462 25.883683 ( 0.0000, 0.0000, 0.0000) 27 O 4.525219 4.734190 24.878189 ( 0.0000, 0.0000, 0.0000) 28 O 1.873321 4.733854 24.873163 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197664 6.212237 20.158771 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000982 6.219490 23.418878 ( 0.0000, 0.0000, 0.0000) 38 O 3.196962 6.226269 22.570216 ( 0.0000, 0.0000, 0.0000) 39 O 1.238615 7.767242 21.415049 ( 0.0000, 0.0000, 0.0000) 40 O 5.156228 7.767714 21.415624 ( 0.0000, 0.0000, 0.0000) 41 O 4.528915 7.699592 24.876082 ( 0.0000, 0.0000, 0.0000) 42 O 1.870431 7.698774 24.872612 ( 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 -0.000045 -0.013050 21.407449 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197230 1.526316 21.463843 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.199594 0.018617 25.154524 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003537 1.562660 24.805156 ( 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 -0.000409 3.119347 21.408174 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196929 4.666857 21.450325 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.002014 4.565157 24.648071 ( 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 -0.000381 6.221181 21.440904 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197332 7.800028 21.460488 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002194 7.864628 24.645570 ( 0.0000, 0.0000, 0.0000) 68 O 3.196581 6.194511 26.969553 ( 0.0000, 0.0000, 0.0000) 69 O 3.185525 3.092500 26.822802 ( 0.0000, 0.0000, 0.0000) 70 O 3.201116 0.035018 26.792675 ( 0.0000, 0.0000, 0.0000) 71 O 1.930057 1.569092 24.745015 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.199445 6.215703 25.333877 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200239 3.106553 25.190318 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:08:27 -2.98 +inf -534.075159 3 1 iter: 2 01:09:27 -3.27 -2.97 -535.211571 3 1 iter: 3 01:10:28 -3.47 -2.08 -534.089348 3 1 iter: 4 01:11:28 -4.17 -2.81 -534.059854 3 1 iter: 5 01:12:29 -4.67 -3.35 -534.059272 3 1 iter: 6 01:13:30 -4.91 -3.69 -534.057777 3 1 iter: 7 01:14:30 -5.30 -3.51 -534.058275 2 1 iter: 8 01:15:31 -5.55 -3.69 -534.058562 2 1 iter: 9 01:16:31 -5.84 -3.89 -534.058186 2 1 iter: 10 01:17:32 -5.81 -3.76 -534.058213 3 1 iter: 11 01:18:32 -5.66 -3.97 -534.059523 3 1 iter: 12 01:19:33 -6.05 -3.90 -534.059219 2 1 iter: 13 01:20:34 -6.45 -3.93 -534.058548 2 1 iter: 14 01:21:34 -6.63 -4.34 -534.059055 2 1 iter: 15 01:22:35 -6.83 -4.06 -534.058776 2 1 iter: 16 01:23:30 -6.95 -4.23 -534.058451 2 1 iter: 17 01:24:21 -7.32 -4.58 -534.058489 2 1 iter: 18 01:25:14 -7.46 -4.64 -534.058497 2 1 Converged after 18 iterations. Dipole moment: (-58.291071, -51.038066, -0.808277) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.951625 Potential: -599.055073 External: +0.000000 XC: -397.733398 Entropy (-ST): -1.822422 Local: +24.689561 -------------------------- Free energy: -534.969709 Extrapolated: -534.058497 Dipole-layer corrected work functions: 5.685641, 8.137884 eV Fermi level: -6.91176 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.99613 0.46615 0 335 -6.92774 0.35991 0 336 -6.90006 0.31385 0 337 -6.88509 0.28914 1 334 -6.96117 0.41404 1 335 -6.92683 0.35839 1 336 -6.90936 0.32932 1 337 -6.89595 0.30703 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00013 0.00998 -0.32891 1 O 0.00024 0.00012 0.47302 2 O -0.44845 -0.00123 -0.66067 3 O 0.44857 -0.00123 -0.66067 4 O 0.00175 0.00029 -0.01423 5 O 0.00010 0.11224 0.23929 6 O -0.00477 0.02694 -0.06745 7 O 0.00440 0.02708 -0.06849 8 O -0.00763 0.00776 -0.02667 9 O 0.00055 -0.02439 0.07437 10 O -0.02574 -0.02505 0.01202 11 O 0.02838 -0.02554 0.02010 12 O -0.01053 -0.00509 0.07577 13 O -0.01851 0.02043 -0.03033 14 O -0.00016 -0.00626 -0.32576 15 O 0.00011 -0.00843 0.50600 16 O -0.45104 -0.00401 -0.64958 17 O 0.45107 -0.00401 -0.64957 18 O 0.00088 0.00012 0.00553 19 O -0.00014 -0.12398 0.23871 20 O -0.03513 0.00072 -0.07138 21 O 0.03489 0.00105 -0.07211 22 O 0.00211 -0.00698 -0.00013 23 O 0.00657 -0.01079 0.00409 24 O 0.00136 -0.00749 -0.00515 25 O -0.00071 -0.00354 -0.00850 26 O 0.00254 0.00911 -0.00009 27 O 0.02295 -0.00973 0.02785 28 O -0.01168 -0.00828 0.02396 29 O -0.00012 0.00019 -0.32002 30 O -0.00014 0.00833 0.50838 31 O -0.45352 0.00524 -0.65760 32 O 0.45355 0.00525 -0.65757 33 O -0.00083 -0.00576 -0.00226 34 O -0.00246 0.03187 0.39930 35 O -0.01074 -0.02462 -0.08178 36 O 0.01046 -0.02501 -0.08273 37 O -0.00608 -0.01616 0.00588 38 O 0.00273 0.01042 -0.03355 39 O 0.02308 0.01772 -0.02036 40 O -0.02153 0.01347 -0.02208 41 O -0.01996 0.00448 0.06727 42 O 0.02443 0.00524 0.06589 43 O 0.00007 0.00047 1.46712 44 O -0.00000 -0.00818 1.41983 45 O 0.00000 0.00744 1.41965 46 Ru -0.00003 -0.00104 1.64202 47 Ru -0.00025 0.04292 -2.41124 48 Ru -0.00086 0.00720 0.13134 49 Ru 0.00007 0.00911 -0.36714 50 Ru -0.00479 -0.00726 -0.00373 51 Ru -0.00116 -0.03143 -0.01131 52 Ti 0.00036 0.05626 0.00585 53 Ru 0.00447 0.01810 0.02682 54 Ru -0.00005 -0.00169 1.63300 55 Ru -0.00007 0.00350 -2.38794 56 Ru -0.00015 -0.03797 0.33990 57 Ru 0.00107 0.08666 -0.30406 58 Ru -0.00133 -0.00408 -0.01346 59 Ru 0.00438 -0.00995 0.02215 60 Ru -0.00061 0.03542 -0.00051 61 Ru -0.00012 0.00252 1.64264 62 Ru -0.00012 -0.04661 -2.41359 63 Ru 0.00060 0.03489 0.30006 64 Ru 0.00106 -0.10375 -0.31566 65 Ru 0.00135 -0.00592 0.02224 66 Ru -0.00005 0.03961 0.01183 67 Ru -0.00977 -0.00558 0.01929 68 O 0.00040 0.01255 0.00801 69 O -0.01730 -0.02474 0.03289 70 O -0.01088 -0.02271 -0.02367 71 O 0.02916 0.01467 -0.03877 72 Ti -0.01146 0.04503 0.02124 73 Ti -0.01246 -0.05916 0.00789 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 3.197007 -0.000843 20.139044 ( 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 0.000280 -0.026447 23.391885 ( 0.0000, 0.0000, 0.0000) 9 O 3.198452 -0.012338 22.693383 ( 0.0000, 0.0000, 0.0000) 10 O 1.237570 1.548135 21.428537 ( 0.0000, 0.0000, 0.0000) 11 O 5.156580 1.548238 21.426683 ( 0.0000, 0.0000, 0.0000) 12 O 0.007787 0.054681 25.862894 ( 0.0000, 0.0000, 0.0000) 13 O 4.472968 1.567703 24.752295 ( 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 3.197150 3.117234 20.164589 ( 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 -0.000559 3.135504 23.381793 ( 0.0000, 0.0000, 0.0000) 23 O 3.197486 3.113530 22.584636 ( 0.0000, 0.0000, 0.0000) 24 O 1.230669 4.672899 21.415229 ( 0.0000, 0.0000, 0.0000) 25 O 5.163845 4.673016 21.416170 ( 0.0000, 0.0000, 0.0000) 26 O 0.005977 3.063242 25.881760 ( 0.0000, 0.0000, 0.0000) 27 O 4.524832 4.734766 24.882679 ( 0.0000, 0.0000, 0.0000) 28 O 1.873359 4.734578 24.877140 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197552 6.211614 20.158748 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000963 6.219531 23.422495 ( 0.0000, 0.0000, 0.0000) 38 O 3.196793 6.228195 22.565688 ( 0.0000, 0.0000, 0.0000) 39 O 1.239143 7.767148 21.418071 ( 0.0000, 0.0000, 0.0000) 40 O 5.155636 7.767048 21.418374 ( 0.0000, 0.0000, 0.0000) 41 O 4.529190 7.697469 24.883319 ( 0.0000, 0.0000, 0.0000) 42 O 1.869095 7.696724 24.879288 ( 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 -0.000361 -0.014064 21.410336 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197068 1.523730 21.464528 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.199845 0.019940 25.155606 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003280 1.563416 24.804558 ( 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 -0.000563 3.117610 21.409115 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197009 4.666625 21.449450 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001740 4.567960 24.648208 ( 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 -0.000233 6.221460 21.443690 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197353 7.802655 21.460068 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001787 7.866087 24.651727 ( 0.0000, 0.0000, 0.0000) 68 O 3.197471 6.197661 26.976023 ( 0.0000, 0.0000, 0.0000) 69 O 3.184370 3.088126 26.823872 ( 0.0000, 0.0000, 0.0000) 70 O 3.200485 0.035606 26.793156 ( 0.0000, 0.0000, 0.0000) 71 O 1.929335 1.569081 24.746117 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.199566 6.216390 25.340568 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199906 3.109756 25.191453 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:27:10 -2.77 +inf -534.447392 3 1 iter: 2 01:28:02 -1.83 -2.26 -572.897690 36 1 iter: 3 01:28:54 -2.33 -1.30 -539.408480 4 1 iter: 4 01:29:46 -2.30 -1.77 -534.106112 4 1 iter: 5 01:30:38 -3.12 -2.84 -534.075442 2 1 iter: 6 01:31:30 -3.62 -3.14 -534.066969 3 1 iter: 7 01:32:22 -3.98 -3.46 -534.066482 3 1 iter: 8 01:33:14 -4.69 -3.17 -534.068250 3 1 iter: 9 01:34:06 -4.80 -3.43 -534.065914 3 1 iter: 10 01:34:58 -5.04 -3.53 -534.066797 2 1 iter: 11 01:35:50 -5.35 -3.48 -534.065535 3 1 iter: 12 01:36:42 -5.45 -3.57 -534.063647 3 1 iter: 13 01:37:34 -5.55 -3.76 -534.063896 3 1 iter: 14 01:38:26 -5.61 -3.79 -534.062505 2 1 iter: 15 01:39:18 -6.13 -3.95 -534.063053 2 1 iter: 16 01:40:10 -6.15 -4.17 -534.062669 2 1 iter: 17 01:41:02 -6.32 -4.19 -534.062470 2 1 iter: 18 01:41:54 -6.70 -4.08 -534.062735 2 1 iter: 19 01:42:47 -7.07 -4.22 -534.062908 2 1 iter: 20 01:43:39 -7.06 -4.37 -534.062778 2 1 iter: 21 01:44:31 -7.10 -4.44 -534.062808 2 1 iter: 22 01:45:22 -6.83 -4.45 -534.063166 2 1 iter: 23 01:46:14 -7.36 -4.53 -534.063041 2 1 iter: 24 01:47:06 -7.68 -4.74 -534.063071 2 1 Converged after 24 iterations. Dipole moment: (-58.137019, -50.883025, -0.808594) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.469030 Potential: -598.674131 External: +0.000000 XC: -397.653986 Entropy (-ST): -1.817875 Local: +24.704953 -------------------------- Free energy: -534.972009 Extrapolated: -534.063071 Dipole-layer corrected work functions: 5.685948, 8.139152 eV Fermi level: -6.91255 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.99758 0.46708 0 335 -6.92990 0.36217 0 336 -6.90000 0.31245 0 337 -6.88350 0.28526 1 334 -6.96329 0.41614 1 335 -6.92754 0.35827 1 336 -6.91063 0.33014 1 337 -6.89533 0.30471 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00008 0.00829 -0.32871 1 O 0.00032 -0.00003 0.47247 2 O -0.44807 -0.00126 -0.66214 3 O 0.44817 -0.00125 -0.66214 4 O 0.00247 0.00508 -0.02240 5 O -0.00036 0.10831 0.26585 6 O -0.00287 0.02843 -0.06785 7 O 0.00249 0.02854 -0.06892 8 O -0.00113 0.02248 -0.06041 9 O -0.00140 -0.02841 0.05655 10 O -0.03621 -0.01480 0.00880 11 O 0.03773 -0.01579 0.01216 12 O -0.01072 -0.01526 0.06338 13 O -0.02393 0.01969 -0.03106 14 O -0.00013 -0.00698 -0.32559 15 O 0.00021 -0.00868 0.50863 16 O -0.45042 -0.00402 -0.65036 17 O 0.45048 -0.00406 -0.65033 18 O 0.00157 -0.00015 0.00511 19 O -0.00061 -0.13267 0.25022 20 O -0.03640 0.00044 -0.06995 21 O 0.03600 0.00084 -0.07094 22 O 0.00534 0.02442 0.00603 23 O 0.00245 -0.01969 0.00332 24 O 0.00533 -0.00520 -0.01011 25 O -0.00618 -0.00154 -0.01455 26 O -0.00066 -0.00160 0.01088 27 O 0.02524 0.00345 0.01453 28 O -0.01063 0.00214 0.01413 29 O -0.00018 0.00007 -0.31968 30 O -0.00010 0.00869 0.50936 31 O -0.45308 0.00527 -0.65893 32 O 0.45312 0.00530 -0.65888 33 O 0.00006 -0.00338 0.00329 34 O -0.00204 0.03090 0.41568 35 O -0.00907 -0.02631 -0.08238 36 O 0.00868 -0.02676 -0.08347 37 O -0.00780 -0.01220 -0.02106 38 O 0.00606 -0.00598 -0.02219 39 O 0.02217 0.01531 -0.03555 40 O -0.01906 0.01405 -0.03608 41 O -0.00129 0.00949 0.05359 42 O 0.02022 0.01407 0.06220 43 O 0.00008 0.00069 1.46781 44 O 0.00005 -0.00872 1.41732 45 O -0.00003 0.00784 1.41668 46 Ru -0.00002 -0.00126 1.64097 47 Ru -0.00029 0.04583 -2.41514 48 Ru -0.00119 0.00846 0.11151 49 Ru 0.00027 0.00899 -0.36305 50 Ru -0.00285 -0.01821 -0.01360 51 Ru -0.00003 -0.04120 0.01091 52 Ti -0.00466 0.04967 -0.01509 53 Ru 0.01038 0.02299 0.04431 54 Ru -0.00005 -0.00163 1.63115 55 Ru -0.00014 0.00459 -2.39014 56 Ru -0.00056 -0.04069 0.33878 57 Ru 0.00126 0.09157 -0.29725 58 Ru -0.00088 0.01184 -0.00307 59 Ru 0.00365 -0.01200 0.02649 60 Ru 0.00298 0.00690 0.00407 61 Ru -0.00012 0.00271 1.64074 62 Ru -0.00011 -0.05049 -2.41760 63 Ru 0.00041 0.03538 0.29454 64 Ru 0.00101 -0.10378 -0.30993 65 Ru 0.00011 -0.01163 0.01744 66 Ru -0.00153 0.04788 0.04070 67 Ru -0.00611 -0.02175 0.03685 68 O -0.00244 0.01609 0.00424 69 O -0.01777 -0.01663 0.02674 70 O -0.00799 -0.02486 0.00295 71 O 0.03361 0.02194 -0.04647 72 Ti -0.01233 0.04766 0.02782 73 Ti -0.01418 -0.08573 0.02043 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 3.196896 -0.001334 20.136861 ( 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 -0.001197 -0.029567 23.398199 ( 0.0000, 0.0000, 0.0000) 9 O 3.199006 -0.015093 22.705380 ( 0.0000, 0.0000, 0.0000) 10 O 1.236721 1.543717 21.432498 ( 0.0000, 0.0000, 0.0000) 11 O 5.156760 1.544275 21.431449 ( 0.0000, 0.0000, 0.0000) 12 O 0.006846 0.058820 25.870326 ( 0.0000, 0.0000, 0.0000) 13 O 4.473817 1.569435 24.753706 ( 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 3.197034 3.117360 20.165939 ( 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 -0.000999 3.134416 23.383914 ( 0.0000, 0.0000, 0.0000) 23 O 3.198144 3.112951 22.583389 ( 0.0000, 0.0000, 0.0000) 24 O 1.229478 4.672279 21.417215 ( 0.0000, 0.0000, 0.0000) 25 O 5.165095 4.672813 21.418598 ( 0.0000, 0.0000, 0.0000) 26 O 0.006263 3.067113 25.879775 ( 0.0000, 0.0000, 0.0000) 27 O 4.524980 4.735778 24.889784 ( 0.0000, 0.0000, 0.0000) 28 O 1.873070 4.735777 24.883512 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197392 6.210691 20.158884 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000759 6.219334 23.427262 ( 0.0000, 0.0000, 0.0000) 38 O 3.196673 6.230726 22.558928 ( 0.0000, 0.0000, 0.0000) 39 O 1.240259 7.767265 21.421539 ( 0.0000, 0.0000, 0.0000) 40 O 5.154438 7.766351 21.421474 ( 0.0000, 0.0000, 0.0000) 41 O 4.529789 7.694464 24.895473 ( 0.0000, 0.0000, 0.0000) 42 O 1.867439 7.693995 24.890986 ( 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 -0.000877 -0.015958 21.414234 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196831 1.519460 21.465619 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.200093 0.023081 25.157555 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003125 1.565013 24.804666 ( 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 -0.000840 3.115376 21.410410 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197172 4.666017 21.448680 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001429 4.572213 24.648683 ( 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 -0.000059 6.221556 21.448015 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197333 7.807088 21.460400 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.001122 7.867778 24.661320 ( 0.0000, 0.0000, 0.0000) 68 O 3.198707 6.201985 26.986794 ( 0.0000, 0.0000, 0.0000) 69 O 3.182423 3.081970 26.826238 ( 0.0000, 0.0000, 0.0000) 70 O 3.199586 0.035978 26.794745 ( 0.0000, 0.0000, 0.0000) 71 O 1.928897 1.569709 24.746828 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.199529 6.218476 25.352013 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199147 3.112295 25.193987 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:49:03 -2.42 +inf -534.457034 3 1 iter: 2 01:49:55 -1.82 -2.27 -573.170407 32 1 iter: 3 01:50:47 -2.31 -1.29 -539.797361 3 1 iter: 4 01:51:39 -2.26 -1.75 -534.107757 4 1 iter: 5 01:52:31 -3.11 -2.88 -534.085749 3 1 iter: 6 01:53:23 -3.65 -3.01 -534.075502 3 1 iter: 7 01:54:15 -4.00 -3.31 -534.075219 3 1 iter: 8 01:55:07 -4.66 -3.10 -534.078684 3 1 iter: 9 01:55:59 -4.56 -3.26 -534.074621 3 1 iter: 10 01:56:51 -4.86 -3.37 -534.075778 2 1 iter: 11 01:57:44 -5.08 -3.34 -534.073582 3 1 iter: 12 01:58:36 -5.19 -3.42 -534.071052 3 1 iter: 13 01:59:28 -5.17 -3.67 -534.069817 3 1 iter: 14 02:00:20 -5.64 -3.91 -534.070017 2 1 iter: 15 02:01:12 -5.71 -3.96 -534.069939 2 1 iter: 16 02:02:04 -5.75 -4.02 -534.069066 2 1 iter: 17 02:02:56 -6.16 -3.79 -534.069553 2 1 iter: 18 02:03:48 -6.44 -4.17 -534.069292 2 1 iter: 19 02:04:40 -6.75 -4.04 -534.069466 2 1 iter: 20 02:05:32 -6.72 -4.24 -534.069487 2 1 iter: 21 02:06:24 -6.56 -4.13 -534.069701 2 1 iter: 22 02:07:16 -7.08 -4.56 -534.069638 2 1 iter: 23 02:08:08 -6.97 -4.54 -534.069982 2 1 iter: 24 02:09:00 -7.47 -4.51 -534.069776 2 1 Converged after 24 iterations. Dipole moment: (-57.911709, -50.613216, -0.809171) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.553770 Potential: -597.940920 External: +0.000000 XC: -397.496075 Entropy (-ST): -1.810289 Local: +24.718593 -------------------------- Free energy: -534.974921 Extrapolated: -534.069776 Dipole-layer corrected work functions: 5.685973, 8.140928 eV Fermi level: -6.91345 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.99943 0.46841 0 335 -6.93230 0.36466 0 336 -6.90023 0.31133 0 337 -6.88003 0.27814 1 334 -6.96609 0.41909 1 335 -6.92839 0.35818 1 336 -6.91241 0.33160 1 337 -6.89408 0.30116 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 0.00610 -0.32980 1 O 0.00039 0.00053 0.47177 2 O -0.44817 -0.00152 -0.66280 3 O 0.44825 -0.00150 -0.66278 4 O 0.00345 0.01125 -0.02053 5 O -0.00156 0.10158 0.30196 6 O -0.00042 0.03151 -0.06802 7 O 0.00009 0.03162 -0.06932 8 O 0.00637 0.04376 -0.07822 9 O 0.00028 -0.04491 0.04641 10 O -0.03595 0.01655 0.00172 11 O 0.04164 0.00777 -0.00536 12 O -0.00527 -0.03583 0.03920 13 O -0.03645 0.01574 -0.02348 14 O -0.00012 -0.00818 -0.32615 15 O 0.00034 -0.00965 0.51274 16 O -0.45034 -0.00425 -0.65002 17 O 0.45043 -0.00433 -0.64997 18 O 0.00234 -0.00604 0.00722 19 O -0.00170 -0.14625 0.26891 20 O -0.03815 -0.00009 -0.06862 21 O 0.03749 0.00038 -0.07013 22 O 0.00957 0.06179 0.01700 23 O -0.00362 -0.03165 -0.00447 24 O 0.00959 -0.00297 -0.00991 25 O -0.00879 -0.00080 -0.01450 26 O -0.00357 -0.01907 0.02240 27 O 0.00280 0.02794 -0.00298 28 O 0.00030 0.02257 0.00358 29 O -0.00028 -0.00038 -0.31986 30 O -0.00003 0.00968 0.51121 31 O -0.45310 0.00571 -0.65946 32 O 0.45315 0.00576 -0.65938 33 O 0.00120 0.00277 0.00692 34 O -0.00123 0.02994 0.44176 35 O -0.00695 -0.02949 -0.08305 36 O 0.00642 -0.03006 -0.08431 37 O -0.00885 0.00245 -0.04587 38 O 0.00920 -0.02602 0.02675 39 O 0.00281 0.00841 -0.04785 40 O -0.00097 0.01158 -0.04773 41 O 0.00291 -0.00150 0.00878 42 O 0.01166 0.01003 0.03173 43 O 0.00008 0.00153 1.47091 44 O 0.00012 -0.01023 1.41541 45 O -0.00006 0.00876 1.41452 46 Ru -0.00000 -0.00116 1.64142 47 Ru -0.00035 0.05022 -2.41955 48 Ru -0.00135 0.00925 0.07899 49 Ru 0.00050 0.00914 -0.35517 50 Ru 0.00097 -0.03153 -0.02813 51 Ru -0.00039 -0.06581 0.05096 52 Ti -0.00819 0.02920 -0.02686 53 Ru 0.01484 0.00695 0.06218 54 Ru -0.00005 -0.00231 1.63044 55 Ru -0.00026 0.00565 -2.39105 56 Ru -0.00107 -0.04713 0.34016 57 Ru 0.00152 0.09940 -0.28609 58 Ru 0.00200 0.02490 0.00691 59 Ru 0.00071 -0.00910 0.02786 60 Ru 0.00646 -0.03313 0.00505 61 Ru -0.00011 0.00332 1.63981 62 Ru -0.00010 -0.05600 -2.42198 63 Ru 0.00015 0.03806 0.29244 64 Ru 0.00094 -0.10472 -0.29915 65 Ru -0.00075 -0.00593 -0.01021 66 Ru -0.00320 0.05962 0.06538 67 Ru 0.00300 -0.02061 0.05248 68 O -0.00905 0.01453 0.01629 69 O 0.00378 0.01044 0.01688 70 O -0.00385 -0.02135 0.02197 71 O 0.03599 0.02303 -0.04352 72 Ti -0.01304 0.03445 0.04683 73 Ti -0.01314 -0.09537 0.03050 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 3.196863 -0.001435 20.135614 ( 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 -0.001906 -0.030718 23.400955 ( 0.0000, 0.0000, 0.0000) 9 O 3.199198 -0.017583 22.713414 ( 0.0000, 0.0000, 0.0000) 10 O 1.235310 1.541539 21.434702 ( 0.0000, 0.0000, 0.0000) 11 O 5.157772 1.542113 21.433909 ( 0.0000, 0.0000, 0.0000) 12 O 0.006380 0.060118 25.874017 ( 0.0000, 0.0000, 0.0000) 13 O 4.473668 1.570892 24.754782 ( 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 3.196969 3.117352 20.166885 ( 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 -0.001049 3.135100 23.385619 ( 0.0000, 0.0000, 0.0000) 23 O 3.198461 3.112156 22.583186 ( 0.0000, 0.0000, 0.0000) 24 O 1.228961 4.671686 21.417925 ( 0.0000, 0.0000, 0.0000) 25 O 5.165469 4.672476 21.419420 ( 0.0000, 0.0000, 0.0000) 26 O 0.006461 3.068898 25.880336 ( 0.0000, 0.0000, 0.0000) 27 O 4.525246 4.736804 24.895082 ( 0.0000, 0.0000, 0.0000) 28 O 1.872876 4.736862 24.888512 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197288 6.210231 20.159131 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000450 6.219377 23.429233 ( 0.0000, 0.0000, 0.0000) 38 O 3.196708 6.231637 22.555832 ( 0.0000, 0.0000, 0.0000) 39 O 1.240807 7.767448 21.422336 ( 0.0000, 0.0000, 0.0000) 40 O 5.153723 7.766182 21.422131 ( 0.0000, 0.0000, 0.0000) 41 O 4.529906 7.692574 24.904963 ( 0.0000, 0.0000, 0.0000) 42 O 1.866917 7.692470 24.900875 ( 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 -0.001216 -0.017603 21.416001 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196621 1.516308 21.466904 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.200150 0.025968 25.160835 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003322 1.566638 24.805535 ( 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 -0.001054 3.114388 21.411112 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197202 4.665473 21.448995 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001388 4.574667 24.649880 ( 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 -0.000070 6.221274 21.449993 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197207 7.810281 21.461908 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000783 7.868032 24.667846 ( 0.0000, 0.0000, 0.0000) 68 O 3.199298 6.202402 26.997375 ( 0.0000, 0.0000, 0.0000) 69 O 3.181331 3.080025 26.829156 ( 0.0000, 0.0000, 0.0000) 70 O 3.199337 0.036334 26.798011 ( 0.0000, 0.0000, 0.0000) 71 O 1.929489 1.570761 24.747068 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.199287 6.220271 25.363382 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198487 3.111855 25.197042 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:10:56 -2.65 +inf -534.273689 3 1 iter: 2 02:11:49 -2.14 -2.41 -554.698806 3 1 iter: 3 02:12:41 -2.39 -1.44 -534.778466 4 1 iter: 4 02:13:33 -2.71 -2.23 -534.083419 3 1 iter: 5 02:14:25 -3.41 -3.06 -534.080023 3 1 iter: 6 02:15:17 -4.04 -3.20 -534.077695 3 1 iter: 7 02:16:09 -4.70 -3.24 -534.078020 3 1 iter: 8 02:17:01 -4.63 -3.50 -534.093540 3 1 iter: 9 02:17:53 -4.97 -3.03 -534.076493 3 1 iter: 10 02:18:45 -5.15 -3.65 -534.075619 3 1 iter: 11 02:19:38 -5.12 -3.72 -534.076685 3 1 iter: 12 02:20:29 -5.31 -3.63 -534.075063 3 1 iter: 13 02:21:21 -5.46 -3.78 -534.074318 3 1 iter: 14 02:22:14 -5.69 -3.62 -534.074528 2 1 iter: 15 02:23:05 -5.73 -3.94 -534.073973 2 1 iter: 16 02:23:57 -5.77 -3.89 -534.073562 2 1 iter: 17 02:24:57 -6.03 -3.66 -534.074046 2 1 iter: 18 02:26:00 -6.26 -3.97 -534.073565 2 1 iter: 19 02:27:04 -6.30 -3.78 -534.073454 2 1 iter: 20 02:28:07 -6.51 -3.76 -534.073418 2 1 iter: 21 02:29:11 -6.79 -3.73 -534.073419 2 1 iter: 22 02:30:15 -6.71 -3.63 -534.073798 2 1 iter: 23 02:31:18 -6.06 -3.76 -534.074110 2 1 iter: 24 02:32:21 -6.21 -4.12 -534.074810 2 1 iter: 25 02:33:25 -6.85 -4.30 -534.074294 2 1 iter: 26 02:34:29 -7.03 -4.36 -534.074436 2 1 iter: 27 02:35:32 -6.99 -4.56 -534.074654 2 1 iter: 28 02:36:36 -7.11 -4.46 -534.074488 2 1 iter: 29 02:37:39 -7.31 -4.78 -534.074298 2 1 iter: 30 02:38:43 -7.57 -4.53 -534.074455 2 1 Converged after 30 iterations. Dipole moment: (-57.808506, -50.415504, -0.810026) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.581752 Potential: -597.151319 External: +0.000000 XC: -397.326834 Entropy (-ST): -1.805265 Local: +24.724578 -------------------------- Free energy: -534.977088 Extrapolated: -534.074455 Dipole-layer corrected work functions: 5.685901, 8.143449 eV Fermi level: -6.91467 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -7.00115 0.46910 0 335 -6.93359 0.36477 0 336 -6.90185 0.31198 0 337 -6.87824 0.27327 1 334 -6.96812 0.42035 1 335 -6.92940 0.35783 1 336 -6.91406 0.33230 1 337 -6.89419 0.29931 No gap Forces in eV/Ang: 0 O -0.00004 0.00526 -0.32949 1 O 0.00038 0.00093 0.47304 2 O -0.44878 -0.00155 -0.66291 3 O 0.44887 -0.00153 -0.66288 4 O 0.00360 0.01309 -0.01181 5 O -0.00225 0.09739 0.31486 6 O 0.00107 0.03382 -0.06843 7 O -0.00142 0.03393 -0.06984 8 O 0.00894 0.03355 -0.05922 9 O 0.00394 -0.02232 0.01439 10 O -0.01864 0.03484 0.00063 11 O 0.02714 0.02515 -0.00880 12 O -0.00503 -0.02894 0.01581 13 O -0.03264 0.01061 -0.01295 14 O -0.00013 -0.00892 -0.32593 15 O 0.00040 -0.00950 0.51624 16 O -0.45083 -0.00420 -0.64953 17 O 0.45096 -0.00428 -0.64947 18 O 0.00235 -0.00873 0.01303 19 O -0.00243 -0.15265 0.27772 20 O -0.03942 -0.00023 -0.06779 21 O 0.03858 0.00025 -0.06963 22 O 0.01017 0.06747 0.02027 23 O -0.00621 -0.03582 -0.01660 24 O 0.01141 -0.00071 -0.00573 25 O -0.00890 -0.00075 -0.01024 26 O -0.00185 -0.02843 0.02197 27 O -0.01176 0.04606 -0.01205 28 O 0.00454 0.03446 0.00365 29 O -0.00034 -0.00106 -0.31964 30 O -0.00000 0.01018 0.51325 31 O -0.45362 0.00561 -0.65955 32 O 0.45369 0.00566 -0.65945 33 O 0.00155 0.00367 0.00971 34 O -0.00090 0.02888 0.45156 35 O -0.00570 -0.03189 -0.08371 36 O 0.00506 -0.03251 -0.08509 37 O -0.00594 0.00633 -0.04361 38 O 0.00918 -0.02290 0.03903 39 O -0.00398 0.00210 -0.04382 40 O 0.00494 0.00689 -0.04427 41 O 0.02474 0.01542 -0.03534 42 O -0.00088 0.00340 -0.00853 43 O 0.00006 0.00177 1.47307 44 O 0.00016 -0.01041 1.41447 45 O -0.00006 0.00896 1.41353 46 Ru -0.00000 -0.00142 1.64298 47 Ru -0.00038 0.05321 -2.42120 48 Ru -0.00116 0.00806 0.06206 49 Ru 0.00077 0.00998 -0.35049 50 Ru 0.00408 -0.02392 -0.03129 51 Ru 0.00060 -0.06945 0.06794 52 Ti -0.00659 0.00278 -0.02831 53 Ru 0.00868 -0.01526 0.06371 54 Ru -0.00006 -0.00202 1.63156 55 Ru -0.00035 0.00641 -2.39172 56 Ru -0.00130 -0.05054 0.34382 57 Ru 0.00176 0.10392 -0.28057 58 Ru 0.00360 0.02958 0.01361 59 Ru -0.00083 -0.00107 0.02047 60 Ru 0.00294 -0.04651 0.00674 61 Ru -0.00012 0.00331 1.64081 62 Ru -0.00011 -0.06004 -2.42428 63 Ru -0.00001 0.03898 0.29765 64 Ru 0.00104 -0.10639 -0.29421 65 Ru -0.00163 0.00136 -0.02723 66 Ru -0.00281 0.03856 0.06592 67 Ru 0.00662 -0.00163 0.04050 68 O -0.00690 -0.00333 0.05709 69 O 0.01419 0.01058 0.00943 70 O -0.00117 -0.02053 0.02385 71 O 0.02541 0.01413 -0.03092 72 Ti -0.00918 0.01851 0.02855 73 Ti -0.00677 -0.06924 0.03276 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 3.196912 -0.001127 20.135276 ( 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 -0.001884 -0.030309 23.400636 ( 0.0000, 0.0000, 0.0000) 9 O 3.199099 -0.019458 22.717804 ( 0.0000, 0.0000, 0.0000) 10 O 1.233329 1.541559 21.435470 ( 0.0000, 0.0000, 0.0000) 11 O 5.159624 1.541729 21.434391 ( 0.0000, 0.0000, 0.0000) 12 O 0.006251 0.058682 25.874106 ( 0.0000, 0.0000, 0.0000) 13 O 4.472556 1.572177 24.755789 ( 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 3.196951 3.117178 20.167635 ( 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 -0.000686 3.137882 23.387237 ( 0.0000, 0.0000, 0.0000) 23 O 3.198408 3.110891 22.583850 ( 0.0000, 0.0000, 0.0000) 24 O 1.229138 4.671045 21.417418 ( 0.0000, 0.0000, 0.0000) 25 O 5.164936 4.671926 21.418682 ( 0.0000, 0.0000, 0.0000) 26 O 0.006634 3.068621 25.883494 ( 0.0000, 0.0000, 0.0000) 27 O 4.525566 4.738233 24.899052 ( 0.0000, 0.0000, 0.0000) 28 O 1.872789 4.738094 24.892772 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197238 6.210209 20.159600 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000038 6.219587 23.428768 ( 0.0000, 0.0000, 0.0000) 38 O 3.196904 6.231111 22.555929 ( 0.0000, 0.0000, 0.0000) 39 O 1.240935 7.767688 21.420454 ( 0.0000, 0.0000, 0.0000) 40 O 5.153323 7.766521 21.420315 ( 0.0000, 0.0000, 0.0000) 41 O 4.530007 7.692200 24.912295 ( 0.0000, 0.0000, 0.0000) 42 O 1.867426 7.692025 24.909573 ( 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 -0.001379 -0.019056 21.415745 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196439 1.513828 21.468704 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.200043 0.028771 25.165889 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003805 1.568302 24.807302 ( 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 -0.001217 3.114700 21.411428 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197095 4.665014 21.450420 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001545 4.575581 24.652097 ( 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 -0.000296 6.220589 21.449745 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196965 7.812289 21.464967 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000729 7.867120 24.672009 ( 0.0000, 0.0000, 0.0000) 68 O 3.199367 6.198355 27.010032 ( 0.0000, 0.0000, 0.0000) 69 O 3.180958 3.081967 26.833018 ( 0.0000, 0.0000, 0.0000) 70 O 3.199739 0.036693 26.803413 ( 0.0000, 0.0000, 0.0000) 71 O 1.931095 1.572246 24.746962 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198825 6.222023 25.375838 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197935 3.108378 25.201092 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:41:01 -2.64 +inf -534.270349 3 1 iter: 2 02:42:05 -2.18 -2.43 -553.097068 3 1 iter: 3 02:43:08 -2.40 -1.46 -534.535861 3 1 iter: 4 02:44:11 -2.78 -2.35 -534.092034 3 1 iter: 5 02:45:15 -3.47 -2.96 -534.085160 3 1 iter: 6 02:46:18 -4.10 -3.18 -534.082745 3 1 iter: 7 02:47:22 -4.74 -3.19 -534.084108 3 1 iter: 8 02:48:25 -4.40 -3.40 -534.103882 3 1 iter: 9 02:49:29 -4.71 -2.96 -534.080216 3 1 iter: 10 02:50:32 -4.90 -3.65 -534.081633 3 1 iter: 11 02:51:35 -5.02 -3.48 -534.079131 2 1 iter: 12 02:52:39 -5.22 -3.70 -534.077801 3 1 iter: 13 02:53:42 -5.42 -3.61 -534.077438 3 1 iter: 14 02:54:46 -5.51 -3.82 -534.078538 3 1 iter: 15 02:55:49 -5.73 -3.86 -534.077176 2 1 iter: 16 02:56:53 -6.04 -3.91 -534.077604 2 1 iter: 17 02:57:56 -6.14 -4.15 -534.077437 2 1 iter: 18 02:58:59 -6.25 -4.30 -534.077296 2 1 iter: 19 03:00:02 -6.65 -4.02 -534.077434 2 1 iter: 20 03:01:06 -6.95 -4.32 -534.077684 2 1 iter: 21 03:02:10 -7.42 -4.60 -534.077520 2 1 Converged after 21 iterations. Dipole moment: (-57.813546, -50.304534, -0.810347) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.522755 Potential: -596.302485 External: +0.000000 XC: -397.126996 Entropy (-ST): -1.802930 Local: +24.730671 -------------------------- Free energy: -534.978985 Extrapolated: -534.077520 Dipole-layer corrected work functions: 5.686236, 8.144758 eV Fermi level: -6.91550 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -7.00192 0.46902 0 335 -6.93320 0.36276 0 336 -6.90416 0.31446 0 337 -6.87705 0.27004 1 334 -6.96881 0.42014 1 335 -6.92975 0.35705 1 336 -6.91490 0.33234 1 337 -6.89486 0.29906 No gap Forces in eV/Ang: 0 O -0.00009 0.00589 -0.32981 1 O 0.00027 0.00169 0.47564 2 O -0.44944 -0.00158 -0.66251 3 O 0.44954 -0.00155 -0.66247 4 O 0.00211 0.00889 0.00046 5 O -0.00223 0.09717 0.30810 6 O 0.00149 0.03599 -0.06903 7 O -0.00192 0.03600 -0.07037 8 O 0.01118 -0.01580 0.00496 9 O 0.00564 -0.01456 0.03398 10 O 0.01938 0.02638 0.00472 11 O -0.01242 0.02502 0.00235 12 O -0.00112 0.02894 0.00163 13 O -0.00498 0.00124 -0.00508 14 O -0.00017 -0.00937 -0.32712 15 O 0.00037 -0.00940 0.51868 16 O -0.45137 -0.00406 -0.64885 17 O 0.45152 -0.00412 -0.64878 18 O 0.00171 -0.01169 0.02108 19 O -0.00300 -0.15297 0.27883 20 O -0.03991 -0.00051 -0.06847 21 O 0.03897 -0.00007 -0.07043 22 O 0.00622 0.03583 0.01324 23 O -0.00508 -0.02817 -0.03601 24 O 0.01098 0.00396 -0.00008 25 O -0.00714 -0.00011 -0.00411 26 O 0.00317 -0.01918 0.01074 27 O -0.01708 0.04906 -0.01585 28 O 0.01330 0.04388 -0.00198 29 O -0.00036 -0.00205 -0.32106 30 O 0.00000 0.01083 0.51569 31 O -0.45407 0.00536 -0.65927 32 O 0.45416 0.00540 -0.65917 33 O 0.00096 0.00220 0.01519 34 O -0.00115 0.02704 0.44836 35 O -0.00566 -0.03351 -0.08488 36 O 0.00497 -0.03402 -0.08632 37 O 0.00069 0.01115 -0.01400 38 O 0.00538 -0.00581 0.03532 39 O 0.00255 -0.00600 -0.02122 40 O -0.00066 -0.00152 -0.02253 41 O 0.04234 0.03791 -0.04712 42 O -0.02926 0.02766 -0.06235 43 O 0.00005 0.00200 1.47294 44 O 0.00015 -0.01052 1.41251 45 O -0.00002 0.00908 1.41197 46 Ru -0.00003 -0.00140 1.64223 47 Ru -0.00038 0.05507 -2.42452 48 Ru -0.00068 0.00532 0.05964 49 Ru 0.00109 0.01101 -0.34956 50 Ru 0.00720 -0.00224 -0.02554 51 Ru 0.00270 -0.05406 0.05474 52 Ti -0.00220 -0.03846 -0.02680 53 Ru -0.00483 -0.04752 0.04306 54 Ru -0.00007 -0.00189 1.63105 55 Ru -0.00040 0.00639 -2.39496 56 Ru -0.00116 -0.05404 0.35248 57 Ru 0.00197 0.10441 -0.28228 58 Ru 0.00324 0.02414 0.01494 59 Ru -0.00177 0.00119 0.00396 60 Ru -0.00487 -0.03634 0.00037 61 Ru -0.00014 0.00316 1.64008 62 Ru -0.00016 -0.06240 -2.42824 63 Ru -0.00000 0.04080 0.30987 64 Ru 0.00131 -0.10742 -0.29667 65 Ru -0.00059 0.01804 -0.03194 66 Ru -0.00087 -0.00174 0.02726 67 Ru 0.01433 0.03190 -0.03396 68 O 0.00294 0.02063 -0.00385 69 O 0.01407 -0.01441 0.00357 70 O -0.00019 -0.01238 0.00327 71 O -0.00919 -0.00821 -0.01174 72 Ti 0.00044 -0.01105 0.03874 73 Ti 0.00539 0.01500 0.02006 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti ORu O O O Ti ORu O Ti ORu O O 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 3.197102 -0.000634 20.135361 ( 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 -0.001504 -0.028691 23.397566 ( 0.0000, 0.0000, 0.0000) 9 O 3.199137 -0.020067 22.717049 ( 0.0000, 0.0000, 0.0000) 10 O 1.233331 1.543006 21.434046 ( 0.0000, 0.0000, 0.0000) 11 O 5.160101 1.542981 21.432964 ( 0.0000, 0.0000, 0.0000) 12 O 0.006311 0.057546 25.875458 ( 0.0000, 0.0000, 0.0000) 13 O 4.472249 1.571958 24.752930 ( 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 3.197110 3.116918 20.167885 ( 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 -0.000336 3.138377 23.387102 ( 0.0000, 0.0000, 0.0000) 23 O 3.198591 3.110289 22.583291 ( 0.0000, 0.0000, 0.0000) 24 O 1.229719 4.671070 21.416647 ( 0.0000, 0.0000, 0.0000) 25 O 5.164632 4.671885 21.417629 ( 0.0000, 0.0000, 0.0000) 26 O 0.006621 3.067239 25.883179 ( 0.0000, 0.0000, 0.0000) 27 O 4.525290 4.737864 24.895857 ( 0.0000, 0.0000, 0.0000) 28 O 1.873170 4.737596 24.889920 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197296 6.210153 20.159812 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000082 6.219441 23.426522 ( 0.0000, 0.0000, 0.0000) 38 O 3.197290 6.230561 22.558208 ( 0.0000, 0.0000, 0.0000) 39 O 1.241039 7.768224 21.418195 ( 0.0000, 0.0000, 0.0000) 40 O 5.153445 7.767215 21.418047 ( 0.0000, 0.0000, 0.0000) 41 O 4.530457 7.694873 24.906787 ( 0.0000, 0.0000, 0.0000) 42 O 1.867632 7.694492 24.904013 ( 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 -0.001151 -0.018551 21.413867 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196635 1.513008 21.469461 ( 0.0000, 0.0000, 0.0000) 52 Ti 3.199875 0.027974 25.162186 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003839 1.566110 24.809289 ( 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 -0.001016 3.115743 21.411457 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197241 4.665087 21.450965 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.001519 4.573931 24.651690 ( 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 -0.000229 6.220915 21.447772 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197032 7.812066 21.465644 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000985 7.867463 24.668641 ( 0.0000, 0.0000, 0.0000) 68 O 3.198720 6.200340 27.002784 ( 0.0000, 0.0000, 0.0000) 69 O 3.181803 3.082018 26.832141 ( 0.0000, 0.0000, 0.0000) 70 O 3.199468 0.034494 26.800380 ( 0.0000, 0.0000, 0.0000) 71 O 1.931175 1.571976 24.744107 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198575 6.222414 25.368912 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197794 3.106079 25.200125 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:04:28 -2.98 +inf -534.649358 3 1 iter: 2 03:05:32 -1.79 -2.23 -581.300122 35 1 iter: 3 03:06:35 -2.06 -1.35 -534.634304 36 1 iter: 4 03:07:39 -2.60 -2.28 -534.116357 4 1 iter: 5 03:08:42 -3.35 -2.77 -534.096747 3 1 iter: 6 03:09:45 -3.64 -2.89 -534.079594 3 1 iter: 7 03:10:49 -4.14 -3.57 -534.079479 2 1 iter: 8 03:11:50 -4.77 -3.76 -534.079655 2 1 iter: 9 03:12:48 -4.92 -3.27 -534.078771 2 1 iter: 10 03:13:48 -5.29 -3.87 -534.078454 2 1 iter: 11 03:14:49 -5.57 -3.92 -534.078622 2 1 iter: 12 03:15:50 -5.66 -4.09 -534.079709 2 1 iter: 13 03:16:51 -6.01 -3.83 -534.079386 2 1 iter: 14 03:17:51 -6.25 -3.90 -534.077990 2 1 iter: 15 03:18:52 -6.29 -3.84 -534.078822 2 1 iter: 16 03:19:52 -6.74 -4.21 -534.078539 2 1 iter: 17 03:20:53 -6.98 -4.53 -534.078404 2 1 iter: 18 03:21:54 -7.24 -4.62 -534.078309 2 1 iter: 19 03:22:55 -7.44 -4.57 -534.078486 2 1 Converged after 19 iterations. Dipole moment: (-57.880684, -50.226214, -0.810711) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.680829 Potential: -596.407067 External: +0.000000 XC: -397.167921 Entropy (-ST): -1.802497 Local: +24.716922 -------------------------- Free energy: -534.979734 Extrapolated: -534.078486 Dipole-layer corrected work functions: 5.685538, 8.145166 eV Fermi level: -6.91535 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -7.00232 0.46978 0 335 -6.93116 0.35963 0 336 -6.90538 0.31673 0 337 -6.87742 0.27086 1 334 -6.96777 0.41874 1 335 -6.92972 0.35725 1 336 -6.91452 0.33195 1 337 -6.89505 0.29962 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 0.00715 -0.33018 1 O 0.00014 0.00159 0.47562 2 O -0.44909 -0.00170 -0.66249 3 O 0.44918 -0.00167 -0.66245 4 O 0.00097 0.00368 0.00236 5 O -0.00166 0.09808 0.28912 6 O 0.00167 0.03597 -0.07043 7 O -0.00211 0.03598 -0.07141 8 O 0.01003 -0.02722 0.01313 9 O 0.00598 -0.01776 0.04328 10 O 0.01410 0.01022 0.01971 11 O -0.01082 0.01140 0.01648 12 O -0.00191 0.02174 0.00836 13 O -0.00966 -0.00078 0.00632 14 O -0.00014 -0.00941 -0.32671 15 O 0.00027 -0.00944 0.51845 16 O -0.45118 -0.00418 -0.64894 17 O 0.45133 -0.00423 -0.64888 18 O 0.00077 -0.00598 0.01825 19 O -0.00245 -0.14777 0.27355 20 O -0.04020 -0.00056 -0.06815 21 O 0.03926 -0.00025 -0.06979 22 O 0.00385 0.00922 0.00780 23 O -0.00575 -0.02315 -0.02910 24 O 0.00690 0.00859 -0.00021 25 O -0.00324 0.00404 -0.00375 26 O 0.00419 -0.01680 0.02106 27 O 0.00402 0.04372 0.00865 28 O -0.01307 0.03557 0.01975 29 O -0.00033 -0.00245 -0.32051 30 O -0.00000 0.01109 0.51500 31 O -0.45375 0.00563 -0.65940 32 O 0.45384 0.00567 -0.65931 33 O 0.00058 -0.00474 0.01609 34 O -0.00072 0.02514 0.43568 35 O -0.00544 -0.03343 -0.08482 36 O 0.00476 -0.03381 -0.08589 37 O 0.00164 0.00134 0.00223 38 O 0.00240 0.00058 0.00476 39 O 0.00362 -0.00328 -0.00997 40 O -0.00153 0.00095 -0.00971 41 O 0.01909 -0.01262 -0.01749 42 O -0.01560 -0.01889 -0.01841 43 O 0.00003 0.00212 1.47794 44 O 0.00013 -0.01097 1.41755 45 O -0.00001 0.00924 1.41747 46 Ru -0.00003 -0.00108 1.64295 47 Ru -0.00030 0.05495 -2.42128 48 Ru -0.00023 0.00589 0.06515 49 Ru 0.00101 0.01266 -0.35218 50 Ru 0.00575 0.01690 -0.01760 51 Ru 0.00291 -0.03445 0.03141 52 Ti 0.00093 -0.02529 -0.00106 53 Ru -0.00965 -0.02824 0.03195 54 Ru -0.00007 -0.00237 1.63161 55 Ru -0.00036 0.00560 -2.39083 56 Ru -0.00094 -0.05344 0.35877 57 Ru 0.00179 0.10111 -0.28470 58 Ru 0.00389 0.00902 0.00910 59 Ru -0.00100 0.00555 -0.00314 60 Ru -0.00552 -0.01502 0.00545 61 Ru -0.00012 0.00336 1.64077 62 Ru -0.00015 -0.06143 -2.42448 63 Ru -0.00001 0.04010 0.31570 64 Ru 0.00122 -0.10668 -0.30219 65 Ru -0.00110 0.01495 -0.01874 66 Ru 0.00131 -0.01998 0.00553 67 Ru 0.00816 0.03386 -0.01896 68 O -0.00204 0.00316 0.04379 69 O 0.00917 -0.01446 0.00636 70 O -0.00137 0.00047 -0.00679 71 O -0.01062 -0.01274 0.00694 72 Ti 0.00538 -0.00603 0.01176 73 Ti 0.00603 0.02971 0.02016 Writing to Ti-BDF1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.705 3.704 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 366.009 366.009 0.8% | Hamiltonian: 16.242 0.005 0.0% | Atomic: 2.081 0.027 0.0% | XC Correction: 2.055 2.055 0.0% | Calculate atomic Hamiltonians: 0.275 0.275 0.0% | Communicate: 6.755 6.755 0.0% | Hartree integrate/restrict: 0.121 0.121 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.131 1.639 0.0% | Communicate bwd 0: 0.445 0.445 0.0% | Communicate bwd 1: 0.490 0.490 0.0% | Communicate fwd 0: 0.416 0.416 0.0% | Communicate fwd 1: 0.530 0.530 0.0% | fft: 0.279 0.279 0.0% | fft2: 0.331 0.331 0.0% | XC 3D grid: 2.852 2.852 0.0% | vbar: 0.022 0.022 0.0% | LCAO initialization: 51.930 4.557 0.0% | LCAO eigensolver: 24.385 0.027 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.840 8.840 0.0% | Orbital Layouts: 15.445 15.445 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.071 0.071 0.0% | LCAO to grid: 19.449 19.449 0.0% | Set positions (LCAO WFS): 3.539 2.815 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.394 0.394 0.0% | mktci: 0.325 0.325 0.0% | Redistribute: 0.041 0.041 0.0% | SCF-cycle: 41214.287 1.746 0.0% | Davidson: 40553.424 6598.447 15.3% |-----| Apply hamiltonian: 934.068 934.068 2.2% || Subspace diag: 6316.051 0.440 0.0% | calc_h_matrix: 2276.426 1566.143 3.6% || Apply hamiltonian: 710.282 710.282 1.6% || diagonalize: 327.173 327.173 0.8% | rotate_psi: 3712.013 3712.013 8.6% |--| calc. matrices: 16101.554 11431.559 26.5% |----------| Apply hamiltonian: 4669.995 4669.995 10.8% |---| diagonalize: 3253.081 3253.081 7.6% |--| rotate_psi: 7350.224 7350.224 17.1% |------| Density: 84.570 0.026 0.0% | Atomic density matrices: 10.425 10.425 0.0% | Mix: 3.476 3.476 0.0% | Multipole moments: 0.532 0.532 0.0% | Pseudo density: 70.111 70.091 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 399.748 0.123 0.0% | Atomic: 52.052 0.672 0.0% | XC Correction: 51.379 51.379 0.1% | Calculate atomic Hamiltonians: 6.882 6.882 0.0% | Communicate: 168.763 168.763 0.4% | Hartree integrate/restrict: 3.123 3.123 0.0% | Poisson: 101.285 40.579 0.1% | Communicate bwd 0: 10.868 10.868 0.0% | Communicate bwd 1: 11.884 11.884 0.0% | Communicate fwd 0: 10.181 10.181 0.0% | Communicate fwd 1: 12.731 12.731 0.0% | fft: 6.979 6.979 0.0% | fft2: 8.064 8.064 0.0% | XC 3D grid: 66.991 66.991 0.2% | vbar: 0.528 0.528 0.0% | Orthonormalize: 174.799 0.027 0.0% | calc_s_matrix: 29.447 29.447 0.1% | inverse-cholesky: 72.783 72.783 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 72.537 72.537 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1431.330 1431.330 3.3% || ------------------------------------------------------------------- Total: 43083.544 100.0% Memory usage: 499.92 MiB Date: Wed Aug 23 03:23:09 2023