___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Tue Aug 22 16:06:28 2023 Arch: x86_64 Pid: 217504 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: 83.82 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 ORu O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199795 0.001246 20.132448 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.003079 0.000492 23.368559 ( 0.0000, 0.0000, 0.0000) 9 O 3.206323 0.001509 22.770275 ( 0.0000, 0.0000, 0.0000) 10 O 1.243647 1.550190 21.420527 ( 0.0000, 0.0000, 0.0000) 11 O 5.156626 1.551895 21.417639 ( 0.0000, 0.0000, 0.0000) 12 O 0.002011 0.001821 25.983305 ( 0.0000, 0.0000, 0.0000) 13 O 4.441336 1.506358 24.710254 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.200278 3.111230 20.165426 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000054 3.129605 23.409357 ( 0.0000, 0.0000, 0.0000) 23 O 3.200872 3.103450 22.555710 ( 0.0000, 0.0000, 0.0000) 24 O 1.231471 4.663846 21.414881 ( 0.0000, 0.0000, 0.0000) 25 O 5.175247 4.664243 21.419326 ( 0.0000, 0.0000, 0.0000) 26 O 0.001719 3.074458 25.789278 ( 0.0000, 0.0000, 0.0000) 27 O 4.459416 4.667538 24.774639 ( 0.0000, 0.0000, 0.0000) 28 O 1.936479 4.667700 24.767430 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.200620 6.217079 20.163982 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.002460 6.201986 23.409385 ( 0.0000, 0.0000, 0.0000) 38 O 3.201551 6.230132 22.549028 ( 0.0000, 0.0000, 0.0000) 39 O 1.243113 7.778979 21.418856 ( 0.0000, 0.0000, 0.0000) 40 O 5.158661 7.776831 21.415406 ( 0.0000, 0.0000, 0.0000) 41 O 0.001577 6.255736 25.790464 ( 0.0000, 0.0000, 0.0000) 42 O 4.440336 7.823284 24.712039 ( 0.0000, 0.0000, 0.0000) 43 O 1.958343 7.821216 24.698831 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001739 0.001433 21.409552 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200709 1.510098 21.465801 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198505 0.002414 24.987081 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000950 1.469066 24.750254 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004130 3.105384 21.446823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203152 4.665098 21.435077 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000013 4.665785 24.744711 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004948 6.222338 21.445351 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201398 7.821100 21.464297 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001849 7.861025 24.750388 ( 0.0000, 0.0000, 0.0000) 69 O 3.194673 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 16:08:28 +0.46 +inf -721.596377 3 1 iter: 2 16:09:29 +1.71 -1.01 -1809.674116 36 1 iter: 3 16:10:29 +0.22 -0.65 -590.465900 38 1 iter: 4 16:11:30 +1.02 -1.11 -609.934388 37 1 iter: 5 16:12:30 +0.84 -1.15 -612.557943 3 1 iter: 6 16:13:31 +0.73 -1.18 -604.084601 38 1 iter: 7 16:14:31 +0.00 -1.20 -557.820242 33 1 iter: 8 16:15:32 -0.66 -1.32 -656.299903 3 1 iter: 9 16:16:33 -0.64 -1.14 -544.858931 36 1 iter: 10 16:17:33 -0.97 -1.41 -541.390980 3 1 iter: 11 16:18:33 -1.02 -1.45 -539.236234 3 1 iter: 12 16:19:34 -1.13 -1.49 -540.139252 35 1 iter: 13 16:20:35 -1.46 -1.52 -538.034931 36 1 iter: 14 16:21:35 -1.18 -1.55 -593.499887 35 1 iter: 15 16:22:29 -1.19 -1.25 -541.369265 36 1 iter: 16 16:23:28 -2.05 -1.53 -536.557422 3 1 iter: 17 16:24:29 -2.13 -1.65 -535.817503 4 1 iter: 18 16:25:29 -2.18 -1.73 -534.881645 3 1 iter: 19 16:26:29 -2.09 -1.85 -534.687438 35 1 iter: 20 16:27:30 -1.99 -1.89 -534.453863 4 1 iter: 21 16:28:30 -2.01 -2.07 -534.670388 4 1 iter: 22 16:29:31 -2.56 -2.07 -534.159955 3 1 iter: 23 16:30:31 -2.76 -2.26 -534.472006 3 1 iter: 24 16:31:32 -2.94 -2.11 -534.059745 3 1 iter: 25 16:32:32 -3.07 -2.37 -534.032165 3 1 iter: 26 16:33:33 -2.99 -2.41 -534.052065 3 1 iter: 27 16:34:33 -3.09 -2.44 -533.974555 3 1 iter: 28 16:35:33 -3.27 -2.64 -533.980267 3 1 iter: 29 16:36:34 -3.55 -2.64 -534.014338 3 1 iter: 30 16:37:34 -3.49 -2.55 -533.987581 3 1 iter: 31 16:38:35 -3.67 -2.72 -533.979180 3 1 iter: 32 16:39:35 -3.94 -2.81 -533.962076 3 1 iter: 33 16:40:35 -4.13 -2.94 -533.975592 3 1 iter: 34 16:41:35 -4.38 -2.86 -533.963887 2 1 iter: 35 16:42:36 -4.10 -3.03 -533.969468 3 1 iter: 36 16:43:36 -4.30 -2.89 -533.959655 3 1 iter: 37 16:44:37 -4.54 -3.16 -533.957134 3 1 iter: 38 16:45:37 -4.75 -3.30 -533.954359 3 1 iter: 39 16:46:37 -5.13 -3.45 -533.954623 2 1 iter: 40 16:47:38 -5.11 -3.53 -533.954517 3 1 iter: 41 16:48:38 -5.13 -3.49 -533.954055 2 1 iter: 42 16:49:39 -5.54 -3.56 -533.955196 3 1 iter: 43 16:50:39 -5.29 -3.58 -533.953724 2 1 iter: 44 16:51:35 -5.64 -4.00 -533.953519 2 1 iter: 45 16:52:32 -5.57 -3.96 -533.953931 2 1 iter: 46 16:53:33 -6.18 -4.01 -533.953543 2 1 iter: 47 16:54:33 -6.42 -4.18 -533.953617 2 1 iter: 48 16:55:33 -6.49 -4.22 -533.953672 2 1 iter: 49 16:56:34 -6.72 -4.17 -533.953475 2 1 iter: 50 16:57:35 -6.92 -4.36 -533.953434 2 1 iter: 51 16:58:35 -7.02 -4.40 -533.953457 2 1 iter: 52 16:59:36 -7.31 -4.48 -533.953488 2 1 iter: 53 17:00:36 -7.21 -4.52 -533.953332 2 1 iter: 54 17:01:37 -7.08 -4.40 -533.953403 2 1 iter: 55 17:02:37 -7.30 -4.90 -533.953382 2 1 iter: 56 17:03:39 -7.96 -4.84 -533.953407 2 1 Converged after 56 iterations. Dipole moment: (-61.032837, -48.301373, -0.510961) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +418.365945 Potential: -581.594477 External: +0.000000 XC: -394.695284 Entropy (-ST): -1.715365 Local: +24.828093 -------------------------- Free energy: -534.811090 Extrapolated: -533.953407 Dipole-layer corrected work functions: 5.686147, 7.236358 eV Fermi level: -6.46125 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55331 0.47677 0 335 -6.52064 0.42950 0 336 -6.44607 0.30808 0 337 -6.42916 0.28030 1 334 -6.54200 0.46104 1 335 -6.48599 0.37435 1 336 -6.46129 0.33340 1 337 -6.44611 0.30815 No gap Forces in eV/Ang: 0 O 0.00073 0.00339 -0.33490 1 O -0.00084 -0.00604 0.48175 2 O -0.45340 -0.00371 -0.66256 3 O 0.45295 -0.00380 -0.66280 4 O -0.00402 0.03859 0.04712 5 O 0.00893 -0.00169 0.35188 6 O -0.00007 0.03118 -0.08026 7 O 0.00164 0.03222 -0.07304 8 O 0.00201 -0.11446 0.07212 9 O -0.00397 0.04034 -1.28500 10 O -0.01082 -0.00431 -0.01791 11 O 0.01023 0.00256 -0.01176 12 O 0.01008 0.05674 0.12003 13 O 1.15947 0.70090 -0.10541 14 O 0.00027 -0.00663 -0.31307 15 O -0.00096 0.00798 0.51095 16 O -0.45339 0.00123 -0.64982 17 O 0.45325 0.00116 -0.65003 18 O -0.00017 0.01308 0.02344 19 O 0.01127 -0.02488 0.47540 20 O -0.04879 0.00130 -0.05078 21 O 0.04996 0.00169 -0.04597 22 O 0.00290 0.25282 -0.06629 23 O -0.00678 -0.05771 0.02739 24 O 0.03649 0.00569 0.00891 25 O -0.05129 0.00711 0.00448 26 O 0.00107 -0.08956 0.02265 27 O -1.66216 1.66011 0.58477 28 O 1.66443 1.64763 0.60451 29 O 0.00011 0.00343 -0.30661 30 O -0.00103 -0.00744 0.49206 31 O -0.45458 0.00260 -0.66363 32 O 0.45416 0.00271 -0.66389 33 O -0.00508 -0.02230 -0.07421 34 O 0.01287 0.03537 0.47939 35 O 0.00746 -0.02961 -0.08759 36 O -0.00595 -0.03109 -0.08031 37 O -0.00522 -0.12155 -0.04214 38 O -0.01112 0.00588 1.13121 39 O 0.03465 0.00348 -0.00740 40 O -0.03764 -0.00110 -0.00378 41 O 0.01084 0.03795 0.31724 42 O -0.16669 -2.20990 0.49334 43 O 0.17677 -2.18990 0.50309 44 O -0.00002 -0.00240 1.47338 45 O -0.00032 -0.01030 1.40886 46 O -0.00026 0.01016 1.42024 47 Ru 0.00037 -0.00011 1.64486 48 Ru 0.00122 0.06424 -2.42703 49 Ru 0.00287 -0.00343 0.01530 50 Ru -0.00451 0.09915 -0.34590 51 Ru -0.00021 0.01327 0.05186 52 Ru 0.00012 -0.18204 0.20164 53 Ti -0.01418 0.70442 0.38136 54 Ru 0.01412 0.48091 0.16872 55 Ru 0.00015 -0.00426 1.62920 56 Ru 0.00116 -0.01021 -2.37743 57 Ru 0.00329 -0.07783 0.29132 58 Ru -0.00384 -0.00045 -0.25832 59 Ru -0.00830 -0.00855 0.05987 60 Ru -0.00654 -0.14324 -0.23135 61 Ru 0.00419 -0.14436 -0.46907 62 Ru 0.00017 0.00433 1.62600 63 Ru 0.00112 -0.05094 -2.42480 64 Ru 0.00349 0.09410 0.31376 65 Ru -0.00492 -0.10026 -0.34079 66 Ru -0.01140 0.00987 0.04024 67 Ru -0.00114 0.26882 0.00703 68 Ru -0.00828 -0.39388 -0.27166 69 O -0.00492 0.55854 0.14122 70 O 0.00101 -0.45094 0.83135 71 O -1.16807 0.68291 -0.08676 72 Ti 0.00756 0.19616 -3.05842 73 Ti 0.00452 -1.31697 -0.04020 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199743 0.001750 20.133063 ( 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 -0.003053 -0.001002 23.369500 ( 0.0000, 0.0000, 0.0000) 9 O 3.206271 0.002035 22.753504 ( 0.0000, 0.0000, 0.0000) 10 O 1.243506 1.550134 21.420293 ( 0.0000, 0.0000, 0.0000) 11 O 5.156760 1.551928 21.417486 ( 0.0000, 0.0000, 0.0000) 12 O 0.002142 0.002561 25.984871 ( 0.0000, 0.0000, 0.0000) 13 O 4.456469 1.515506 24.708878 ( 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 3.200275 3.111401 20.165732 ( 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 -0.000016 3.132904 23.408492 ( 0.0000, 0.0000, 0.0000) 23 O 3.200784 3.102696 22.556068 ( 0.0000, 0.0000, 0.0000) 24 O 1.231947 4.663920 21.414997 ( 0.0000, 0.0000, 0.0000) 25 O 5.174578 4.664336 21.419384 ( 0.0000, 0.0000, 0.0000) 26 O 0.001733 3.073289 25.789574 ( 0.0000, 0.0000, 0.0000) 27 O 4.437722 4.689205 24.782272 ( 0.0000, 0.0000, 0.0000) 28 O 1.958203 4.689204 24.775320 ( 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 3.200554 6.216788 20.163014 ( 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 0.002392 6.200399 23.408835 ( 0.0000, 0.0000, 0.0000) 38 O 3.201406 6.230209 22.563793 ( 0.0000, 0.0000, 0.0000) 39 O 1.243565 7.779024 21.418760 ( 0.0000, 0.0000, 0.0000) 40 O 5.158170 7.776817 21.415357 ( 0.0000, 0.0000, 0.0000) 41 O 0.001719 6.256231 25.794605 ( 0.0000, 0.0000, 0.0000) 42 O 4.438160 7.794441 24.718478 ( 0.0000, 0.0000, 0.0000) 43 O 1.960650 7.792634 24.705397 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001737 0.001607 21.410228 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200711 1.507722 21.468432 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198320 0.011608 24.992058 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001134 1.475343 24.752457 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004021 3.105272 21.447604 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203067 4.663228 21.432057 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000068 4.663901 24.738589 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004800 6.222467 21.445876 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201383 7.824609 21.464388 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001741 7.855885 24.746842 ( 0.0000, 0.0000, 0.0000) 69 O 3.194609 3.018493 26.775449 ( 0.0000, 0.0000, 0.0000) 70 O 3.186017 -0.003483 26.670378 ( 0.0000, 0.0000, 0.0000) 71 O 1.942019 1.516942 24.695954 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196445 6.215929 25.106578 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197296 3.102396 25.132794 ( 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 17:06:06 -1.74 +inf -534.838477 4 1 iter: 2 17:07:07 -1.89 -2.35 -558.885399 37 1 iter: 3 17:08:07 -2.23 -1.43 -534.729231 4 1 iter: 4 17:09:08 -2.74 -2.37 -534.546062 4 1 iter: 5 17:10:08 -3.47 -2.79 -534.523658 3 1 iter: 6 17:11:09 -3.53 -2.75 -534.481725 2 1 iter: 7 17:12:09 -3.59 -2.88 -534.457652 3 1 iter: 8 17:13:09 -3.80 -3.11 -534.453646 3 1 iter: 9 17:14:10 -4.07 -3.27 -534.459959 3 1 iter: 10 17:15:10 -3.96 -3.08 -534.454206 3 1 iter: 11 17:16:11 -4.24 -3.28 -534.450302 3 1 iter: 12 17:17:06 -4.52 -3.52 -534.450786 2 1 iter: 13 17:18:04 -4.94 -3.52 -534.449544 3 1 iter: 14 17:19:05 -5.10 -3.72 -534.450493 2 1 iter: 15 17:20:05 -5.67 -3.30 -534.449090 2 1 iter: 16 17:21:06 -5.70 -3.65 -534.449105 3 1 iter: 17 17:22:07 -5.73 -3.62 -534.448910 3 1 iter: 18 17:23:07 -5.66 -3.76 -534.448911 2 1 iter: 19 17:24:08 -5.88 -3.97 -534.449190 2 1 iter: 20 17:25:08 -6.15 -4.02 -534.448800 2 1 iter: 21 17:26:09 -5.62 -3.69 -534.449586 2 1 iter: 22 17:27:09 -5.69 -3.87 -534.449343 2 1 iter: 23 17:28:10 -6.13 -4.05 -534.449246 2 1 iter: 24 17:29:10 -6.42 -4.12 -534.449074 2 1 iter: 25 17:30:11 -6.67 -4.39 -534.448958 2 1 iter: 26 17:31:11 -7.09 -4.64 -534.448927 2 1 iter: 27 17:32:12 -7.17 -4.64 -534.448941 2 1 iter: 28 17:33:13 -7.16 -4.70 -534.448888 2 1 iter: 29 17:34:13 -7.79 -4.66 -534.448975 2 1 Converged after 29 iterations. Dipole moment: (-61.041371, -48.361510, -0.532864) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +417.148241 Potential: -580.912774 External: +0.000000 XC: -394.665191 Entropy (-ST): -1.713677 Local: +24.837588 -------------------------- Free energy: -535.305814 Extrapolated: -534.448975 Dipole-layer corrected work functions: 5.685631, 7.302293 eV Fermi level: -6.49396 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.58644 0.47734 0 335 -6.54618 0.41844 0 336 -6.48306 0.31518 0 337 -6.46061 0.27826 1 334 -6.57385 0.45983 1 335 -6.51819 0.37352 1 336 -6.49451 0.33425 1 337 -6.48087 0.31155 No gap Forces in eV/Ang: 0 O 0.00069 0.00483 -0.33933 1 O -0.00080 -0.00955 0.48636 2 O -0.45262 -0.00343 -0.65990 3 O 0.45219 -0.00350 -0.66013 4 O -0.00303 0.04324 0.01301 5 O 0.00881 -0.00649 0.35082 6 O 0.00052 0.03228 -0.08062 7 O 0.00106 0.03335 -0.07352 8 O 0.00099 -0.15684 0.09860 9 O -0.05241 0.03754 -0.83857 10 O -0.01741 -0.00588 -0.00416 11 O 0.01612 -0.00055 0.00091 12 O 0.00660 0.03322 -0.04232 13 O 0.69029 0.47738 -0.06701 14 O 0.00027 -0.00844 -0.31673 15 O -0.00099 0.00864 0.50990 16 O -0.45318 0.00147 -0.64780 17 O 0.45303 0.00142 -0.64802 18 O 0.00014 -0.00905 0.02270 19 O 0.01097 -0.02030 0.47702 20 O -0.04797 0.00091 -0.05447 21 O 0.04910 0.00129 -0.04971 22 O 0.00339 0.28783 -0.05325 23 O -0.00551 -0.05787 0.01576 24 O 0.03714 0.00296 0.00532 25 O -0.05338 0.00413 -0.00073 26 O 0.00205 0.03515 -0.01360 27 O -1.06199 1.36623 0.48669 28 O 1.08090 1.37515 0.51490 29 O 0.00010 0.00276 -0.31083 30 O -0.00098 -0.00815 0.48449 31 O -0.45427 0.00209 -0.66154 32 O 0.45388 0.00219 -0.66179 33 O -0.00671 -0.02123 -0.02071 34 O 0.01252 0.03250 0.48490 35 O 0.00919 -0.02998 -0.08963 36 O -0.00772 -0.03142 -0.08254 37 O -0.00565 -0.13942 -0.06197 38 O -0.00091 0.00284 1.03136 39 O 0.03444 0.00343 -0.00198 40 O -0.03963 -0.00052 0.00239 41 O 0.01178 -0.04548 0.14695 42 O -0.23255 -1.70760 0.43881 43 O 0.25492 -1.68213 0.46870 44 O 0.00000 -0.00331 1.47439 45 O -0.00033 -0.00982 1.40983 46 O -0.00025 0.00929 1.42311 47 Ru 0.00035 -0.00014 1.64656 48 Ru 0.00121 0.06403 -2.42485 49 Ru 0.00270 0.00085 0.02507 50 Ru -0.00441 0.09687 -0.34318 51 Ru -0.00022 0.00989 0.03721 52 Ru -0.00087 -0.02970 0.04275 53 Ti -0.00998 0.36301 0.65533 54 Ru 0.00930 0.28979 0.21107 55 Ru 0.00013 -0.00419 1.63042 56 Ru 0.00117 -0.01263 -2.37205 57 Ru 0.00334 -0.07198 0.29789 58 Ru -0.00362 -0.00089 -0.25501 59 Ru -0.00638 0.01077 0.00870 60 Ru -0.00749 -0.02110 -0.11336 61 Ru 0.00202 0.02564 -0.19605 62 Ru 0.00017 0.00428 1.62841 63 Ru 0.00106 -0.04656 -2.42052 64 Ru 0.00333 0.09432 0.32343 65 Ru -0.00482 -0.09651 -0.33664 66 Ru -0.00872 0.00765 0.01734 67 Ru -0.00244 0.00995 -0.08002 68 Ru -0.00709 -0.35072 -0.09645 69 O -0.00309 0.41209 0.01307 70 O -0.00543 -0.34944 0.28619 71 O -0.71058 0.45854 -0.07134 72 Ti 0.01299 0.13057 -2.91536 73 Ti 0.00606 -0.82773 0.09716 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199700 0.002338 20.133265 ( 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 -0.003039 -0.003117 23.370830 ( 0.0000, 0.0000, 0.0000) 9 O 3.205588 0.002551 22.741728 ( 0.0000, 0.0000, 0.0000) 10 O 1.243272 1.550054 21.420226 ( 0.0000, 0.0000, 0.0000) 11 O 5.156976 1.551923 21.417489 ( 0.0000, 0.0000, 0.0000) 12 O 0.002235 0.003032 25.984406 ( 0.0000, 0.0000, 0.0000) 13 O 4.466233 1.522188 24.707936 ( 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 3.200277 3.111292 20.166043 ( 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 0.000030 3.136815 23.407754 ( 0.0000, 0.0000, 0.0000) 23 O 3.200707 3.101905 22.556291 ( 0.0000, 0.0000, 0.0000) 24 O 1.232454 4.663963 21.415072 ( 0.0000, 0.0000, 0.0000) 25 O 5.173849 4.664394 21.419378 ( 0.0000, 0.0000, 0.0000) 26 O 0.001761 3.073682 25.789413 ( 0.0000, 0.0000, 0.0000) 27 O 4.422785 4.708088 24.788994 ( 0.0000, 0.0000, 0.0000) 28 O 1.973386 4.708195 24.782422 ( 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 3.200464 6.216497 20.162693 ( 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 0.002315 6.198505 23.408002 ( 0.0000, 0.0000, 0.0000) 38 O 3.201387 6.230249 22.577963 ( 0.0000, 0.0000, 0.0000) 39 O 1.244036 7.779071 21.418729 ( 0.0000, 0.0000, 0.0000) 40 O 5.157630 7.776809 21.415385 ( 0.0000, 0.0000, 0.0000) 41 O 0.001879 6.255667 25.796732 ( 0.0000, 0.0000, 0.0000) 42 O 4.435027 7.770746 24.724515 ( 0.0000, 0.0000, 0.0000) 43 O 1.964081 7.769283 24.711829 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001734 0.001744 21.410747 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200700 1.507210 21.469127 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198181 0.016809 25.000827 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001265 1.479438 24.755313 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003933 3.105406 21.447759 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202965 4.662855 21.430425 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000097 4.664133 24.735719 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004679 6.222573 21.446129 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201351 7.824925 21.463355 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001643 7.851060 24.745402 ( 0.0000, 0.0000, 0.0000) 69 O 3.194565 3.024229 26.775717 ( 0.0000, 0.0000, 0.0000) 70 O 3.185948 -0.008331 26.674670 ( 0.0000, 0.0000, 0.0000) 71 O 1.931986 1.523367 24.694968 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196619 6.217760 25.066620 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197378 3.090739 25.134027 ( 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 17:36:40 -1.89 +inf -535.182699 4 1 iter: 2 17:37:41 -1.88 -2.33 -561.983343 35 1 iter: 3 17:38:42 -2.23 -1.42 -535.123335 4 1 iter: 4 17:39:43 -2.72 -2.32 -534.846892 4 1 iter: 5 17:40:43 -3.55 -2.85 -534.824250 3 1 iter: 6 17:41:43 -3.74 -2.93 -534.810590 3 1 iter: 7 17:42:37 -3.85 -2.93 -534.791522 3 1 iter: 8 17:43:38 -3.84 -3.09 -534.785495 3 1 iter: 9 17:44:39 -4.21 -3.21 -534.787101 2 1 iter: 10 17:45:39 -4.17 -3.25 -534.787424 3 1 iter: 11 17:46:40 -4.41 -3.26 -534.782527 3 1 iter: 12 17:47:41 -4.58 -3.54 -534.782372 3 1 iter: 13 17:48:42 -4.89 -3.70 -534.783992 2 1 iter: 14 17:49:43 -5.18 -3.47 -534.781731 2 1 iter: 15 17:50:43 -5.65 -3.76 -534.781660 2 1 iter: 16 17:51:44 -5.76 -3.86 -534.781920 3 1 iter: 17 17:52:44 -5.66 -3.89 -534.781465 3 1 iter: 18 17:53:45 -5.77 -3.82 -534.781426 2 1 iter: 19 17:54:46 -6.11 -3.79 -534.782005 2 1 iter: 20 17:55:46 -6.18 -3.96 -534.781662 2 1 iter: 21 17:56:47 -6.07 -4.19 -534.781657 2 1 iter: 22 17:57:48 -5.93 -4.26 -534.782212 3 1 iter: 23 17:58:48 -6.38 -3.96 -534.781680 3 1 iter: 24 17:59:49 -6.41 -4.32 -534.781829 2 1 iter: 25 18:00:49 -6.46 -4.30 -534.782008 2 1 iter: 26 18:01:50 -6.71 -4.12 -534.781829 2 1 iter: 27 18:02:50 -7.09 -4.37 -534.781700 2 1 iter: 28 18:03:51 -7.25 -4.75 -534.781702 2 1 iter: 29 18:04:52 -7.07 -4.76 -534.781629 2 1 iter: 30 18:05:53 -7.37 -5.08 -534.781640 2 1 iter: 31 18:06:53 -7.69 -5.18 -534.781619 1 1 Converged after 31 iterations. Dipole moment: (-61.049979, -48.225759, -0.548144) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +417.884515 Potential: -581.720775 External: +0.000000 XC: -394.936093 Entropy (-ST): -1.713526 Local: +24.847497 -------------------------- Free energy: -535.638382 Extrapolated: -534.781619 Dipole-layer corrected work functions: 5.686064, 7.349087 eV Fermi level: -6.51758 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.61000 0.47728 0 335 -6.56442 0.41001 0 336 -6.51121 0.32273 0 337 -6.48187 0.27445 1 334 -6.59707 0.45925 1 335 -6.54197 0.37378 1 336 -6.51972 0.33691 1 337 -6.50580 0.31372 No gap Forces in eV/Ang: 0 O 0.00066 0.00595 -0.34052 1 O -0.00074 -0.01230 0.48753 2 O -0.45227 -0.00328 -0.65993 3 O 0.45185 -0.00336 -0.66016 4 O -0.00240 0.04209 0.00332 5 O 0.00870 -0.00971 0.35029 6 O -0.00040 0.03261 -0.08082 7 O 0.00200 0.03369 -0.07386 8 O 0.00214 -0.18371 0.12674 9 O -0.02507 0.04232 -0.66894 10 O -0.02567 -0.00323 0.00173 11 O 0.02296 0.00018 0.00649 12 O 0.00511 0.00917 -0.12204 13 O 0.42523 0.36344 -0.04007 14 O 0.00027 -0.01000 -0.31742 15 O -0.00099 0.00916 0.50875 16 O -0.45329 0.00173 -0.64864 17 O 0.45311 0.00168 -0.64886 18 O 0.00050 -0.01687 0.02172 19 O 0.01070 -0.01804 0.47657 20 O -0.04706 0.00064 -0.05708 21 O 0.04822 0.00096 -0.05233 22 O 0.00368 0.28907 -0.04526 23 O -0.00475 -0.04743 -0.00366 24 O 0.03992 0.00478 -0.00125 25 O -0.05706 0.00570 -0.00938 26 O 0.00249 0.10758 -0.01907 27 O -0.60467 1.05215 0.38200 28 O 0.61252 1.02469 0.41036 29 O 0.00010 0.00276 -0.31178 30 O -0.00089 -0.00878 0.47835 31 O -0.45441 0.00169 -0.66217 32 O 0.45403 0.00178 -0.66242 33 O -0.00669 -0.02217 0.00703 34 O 0.01225 0.03236 0.49046 35 O 0.00987 -0.02997 -0.09074 36 O -0.00843 -0.03131 -0.08388 37 O -0.00583 -0.13905 -0.07095 38 O 0.00051 -0.00807 0.99299 39 O 0.03510 -0.00098 -0.00286 40 O -0.04246 -0.00372 0.00291 41 O 0.01224 -0.08042 0.06907 42 O -0.18297 -1.29870 0.41073 43 O 0.17520 -1.28832 0.39244 44 O 0.00001 -0.00467 1.47036 45 O -0.00032 -0.00876 1.40643 46 O -0.00023 0.00852 1.42200 47 Ru 0.00035 -0.00015 1.64736 48 Ru 0.00119 0.06300 -2.42652 49 Ru 0.00250 0.00344 0.03125 50 Ru -0.00436 0.09462 -0.34279 51 Ru -0.00025 0.00212 0.03940 52 Ru -0.00189 0.04424 -0.02873 53 Ti -0.00606 0.08982 0.61336 54 Ru 0.00461 0.20217 0.20097 55 Ru 0.00012 -0.00422 1.63087 56 Ru 0.00117 -0.01580 -2.37174 57 Ru 0.00333 -0.06532 0.30196 58 Ru -0.00349 -0.00158 -0.25497 59 Ru -0.00519 0.02615 -0.00860 60 Ru -0.00780 0.01915 -0.04334 61 Ru 0.00228 0.10267 -0.04133 62 Ru 0.00016 0.00434 1.62996 63 Ru 0.00098 -0.04087 -2.42095 64 Ru 0.00303 0.09330 0.32759 65 Ru -0.00475 -0.09346 -0.33511 66 Ru -0.00730 0.00194 0.00014 67 Ru -0.00327 -0.10323 -0.11430 68 Ru -0.00443 -0.32955 -0.00667 69 O -0.00237 0.32484 0.00904 70 O 0.00897 -0.27789 0.16825 71 O -0.42476 0.35512 -0.05174 72 Ti 0.01501 0.11263 -2.73813 73 Ti 0.00627 -0.45681 0.13014 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199664 0.002941 20.133371 ( 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 -0.003007 -0.005696 23.372608 ( 0.0000, 0.0000, 0.0000) 9 O 3.205284 0.003165 22.731262 ( 0.0000, 0.0000, 0.0000) 10 O 1.242916 1.550008 21.420227 ( 0.0000, 0.0000, 0.0000) 11 O 5.157296 1.551930 21.417561 ( 0.0000, 0.0000, 0.0000) 12 O 0.002315 0.003215 25.982934 ( 0.0000, 0.0000, 0.0000) 13 O 4.473261 1.527858 24.707281 ( 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 3.200284 3.111087 20.166359 ( 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 0.000082 3.140946 23.407075 ( 0.0000, 0.0000, 0.0000) 23 O 3.200636 3.101213 22.556267 ( 0.0000, 0.0000, 0.0000) 24 O 1.233030 4.664035 21.415063 ( 0.0000, 0.0000, 0.0000) 25 O 5.173029 4.664480 21.419255 ( 0.0000, 0.0000, 0.0000) 26 O 0.001795 3.075007 25.789196 ( 0.0000, 0.0000, 0.0000) 27 O 4.412846 4.723953 24.794735 ( 0.0000, 0.0000, 0.0000) 28 O 1.983420 4.723650 24.788560 ( 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 3.200369 6.216175 20.162697 ( 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 0.002231 6.196520 23.407010 ( 0.0000, 0.0000, 0.0000) 38 O 3.201378 6.230144 22.592513 ( 0.0000, 0.0000, 0.0000) 39 O 1.244544 7.779060 21.418680 ( 0.0000, 0.0000, 0.0000) 40 O 5.157020 7.776756 21.415417 ( 0.0000, 0.0000, 0.0000) 41 O 0.002055 6.254651 25.798038 ( 0.0000, 0.0000, 0.0000) 42 O 4.432450 7.750938 24.730561 ( 0.0000, 0.0000, 0.0000) 43 O 1.966543 7.749626 24.717607 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001730 0.001785 21.411339 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200674 1.507574 21.468996 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198084 0.018791 25.009311 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001341 1.482708 24.758163 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003854 3.105746 21.447722 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202854 4.662921 21.429576 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000133 4.665314 24.734612 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004568 6.222608 21.446176 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201306 7.823893 21.461853 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001576 7.846210 24.744985 ( 0.0000, 0.0000, 0.0000) 69 O 3.194528 3.029207 26.776046 ( 0.0000, 0.0000, 0.0000) 70 O 3.186079 -0.012551 26.678009 ( 0.0000, 0.0000, 0.0000) 71 O 1.924970 1.528912 24.694184 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196827 6.219501 25.026659 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197466 3.083161 25.135682 ( 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 18:09:13 -1.97 +inf -536.224626 3 1 iter: 2 18:10:13 -1.40 -2.08 -621.115597 34 1 iter: 3 18:11:13 -1.75 -1.21 -535.786706 33 1 iter: 4 18:12:14 -2.33 -2.19 -535.078263 4 1 iter: 5 18:13:14 -2.96 -2.89 -535.072686 3 1 iter: 6 18:14:15 -3.41 -2.82 -535.055509 3 1 iter: 7 18:15:15 -3.90 -3.03 -535.038712 3 1 iter: 8 18:16:15 -3.64 -3.12 -535.035660 3 1 iter: 9 18:17:16 -4.11 -2.93 -535.026876 3 1 iter: 10 18:18:16 -4.23 -3.32 -535.024516 3 1 iter: 11 18:19:17 -4.32 -3.41 -535.025137 3 1 iter: 12 18:20:18 -4.49 -3.22 -535.023934 3 1 iter: 13 18:21:18 -4.61 -3.47 -535.028082 3 1 iter: 14 18:22:18 -5.09 -3.25 -535.023656 3 1 iter: 15 18:23:19 -5.13 -3.56 -535.024841 2 1 iter: 16 18:24:19 -5.15 -3.44 -535.024327 3 1 iter: 17 18:25:20 -5.43 -3.50 -535.022450 3 1 iter: 18 18:26:20 -5.86 -3.78 -535.022403 3 1 iter: 19 18:27:20 -6.29 -3.90 -535.022427 2 1 iter: 20 18:28:15 -5.93 -3.93 -535.021664 2 1 iter: 21 18:29:14 -6.39 -3.92 -535.021937 2 1 iter: 22 18:30:14 -6.65 -4.33 -535.021952 2 1 iter: 23 18:31:14 -6.62 -4.40 -535.021854 2 1 iter: 24 18:32:15 -6.63 -4.18 -535.021877 2 1 iter: 25 18:33:15 -6.61 -4.42 -535.022039 2 1 iter: 26 18:34:16 -6.93 -4.71 -535.021934 2 1 iter: 27 18:35:17 -7.22 -4.56 -535.022030 2 1 iter: 28 18:36:17 -7.41 -4.82 -535.022047 2 1 Converged after 28 iterations. Dipole moment: (-61.061820, -47.915149, -0.562248) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +419.186933 Potential: -582.943583 External: +0.000000 XC: -395.271563 Entropy (-ST): -1.714517 Local: +24.863424 -------------------------- Free energy: -535.879305 Extrapolated: -535.022047 Dipole-layer corrected work functions: 5.685703, 7.391515 eV Fermi level: -6.53861 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.63121 0.47751 0 335 -6.58009 0.40150 0 336 -6.53736 0.33125 0 337 -6.50045 0.27049 1 334 -6.61795 0.45904 1 335 -6.56358 0.37474 1 336 -6.54273 0.34021 1 337 -6.52824 0.31607 No gap Forces in eV/Ang: 0 O 0.00065 0.00711 -0.34033 1 O -0.00070 -0.01435 0.48780 2 O -0.45171 -0.00295 -0.65923 3 O 0.45130 -0.00303 -0.65946 4 O -0.00181 0.03912 0.00993 5 O 0.00859 -0.01222 0.35212 6 O -0.00169 0.03257 -0.07938 7 O 0.00331 0.03365 -0.07250 8 O 0.00623 -0.19855 0.14528 9 O -0.01604 0.03839 -0.53054 10 O -0.03368 0.00010 0.00593 11 O 0.03064 0.00211 0.01000 12 O 0.00589 -0.00933 -0.16408 13 O 0.23677 0.28663 -0.02529 14 O 0.00028 -0.01147 -0.31732 15 O -0.00101 0.00972 0.50780 16 O -0.45322 0.00186 -0.64894 17 O 0.45303 0.00182 -0.64916 18 O 0.00067 -0.02063 0.02227 19 O 0.01047 -0.01625 0.47680 20 O -0.04578 0.00036 -0.05800 21 O 0.04693 0.00061 -0.05329 22 O 0.00340 0.26118 -0.03749 23 O -0.00436 -0.03553 -0.01874 24 O 0.04285 0.00695 -0.00757 25 O -0.06109 0.00784 -0.01849 26 O 0.00199 0.14869 -0.01018 27 O -0.23298 0.70730 0.31373 28 O 0.22846 0.69507 0.33262 29 O 0.00010 0.00299 -0.31164 30 O -0.00082 -0.00980 0.47272 31 O -0.45436 0.00122 -0.66219 32 O 0.45401 0.00131 -0.66245 33 O -0.00623 -0.02309 0.01565 34 O 0.01203 0.03315 0.49658 35 O 0.01060 -0.02978 -0.09029 36 O -0.00920 -0.03103 -0.08363 37 O -0.00587 -0.13196 -0.06964 38 O -0.01178 -0.02771 0.96926 39 O 0.03656 -0.00542 -0.00455 40 O -0.04488 -0.00754 0.00236 41 O 0.01146 -0.09755 0.02801 42 O -0.09630 -0.92007 0.32702 43 O 0.08190 -0.92040 0.34633 44 O 0.00003 -0.00602 1.46719 45 O -0.00032 -0.00697 1.40457 46 O -0.00021 0.00716 1.42290 47 Ru 0.00035 0.00010 1.64765 48 Ru 0.00119 0.06155 -2.42260 49 Ru 0.00234 0.00475 0.03760 50 Ru -0.00434 0.09264 -0.33957 51 Ru -0.00062 -0.00679 0.04739 52 Ru -0.00237 0.09806 -0.07038 53 Ti -0.00415 -0.09464 0.54824 54 Ru 0.00317 0.15250 0.17991 55 Ru 0.00011 -0.00396 1.63116 56 Ru 0.00116 -0.02004 -2.36730 57 Ru 0.00341 -0.05677 0.30664 58 Ru -0.00338 -0.00296 -0.25339 59 Ru -0.00456 0.03815 -0.01256 60 Ru -0.00772 0.03931 0.01046 61 Ru 0.00301 0.13055 0.06646 62 Ru 0.00016 0.00388 1.63117 63 Ru 0.00092 -0.03390 -2.41613 64 Ru 0.00279 0.09065 0.33319 65 Ru -0.00467 -0.09049 -0.33143 66 Ru -0.00663 -0.00383 -0.01463 67 Ru -0.00361 -0.17796 -0.12838 68 Ru -0.00359 -0.30355 0.05545 69 O -0.00158 0.27131 0.02382 70 O 0.01658 -0.22632 0.12305 71 O -0.23021 0.28194 -0.01305 72 Ti 0.01281 0.11791 -2.60426 73 Ti 0.00623 -0.18775 0.13925 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199633 0.003526 20.133594 ( 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 -0.002919 -0.008537 23.374671 ( 0.0000, 0.0000, 0.0000) 9 O 3.205087 0.003747 22.721912 ( 0.0000, 0.0000, 0.0000) 10 O 1.242446 1.550004 21.420273 ( 0.0000, 0.0000, 0.0000) 11 O 5.157723 1.551964 21.417672 ( 0.0000, 0.0000, 0.0000) 12 O 0.002412 0.003185 25.980975 ( 0.0000, 0.0000, 0.0000) 13 O 4.478451 1.532910 24.706760 ( 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 3.200292 3.110838 20.166696 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000132 3.144845 23.406460 ( 0.0000, 0.0000, 0.0000) 23 O 3.200566 3.100645 22.556060 ( 0.0000, 0.0000, 0.0000) 24 O 1.233665 4.664139 21.414976 ( 0.0000, 0.0000, 0.0000) 25 O 5.172125 4.664599 21.419014 ( 0.0000, 0.0000, 0.0000) 26 O 0.001823 3.076823 25.789111 ( 0.0000, 0.0000, 0.0000) 27 O 4.406891 4.736173 24.799913 ( 0.0000, 0.0000, 0.0000) 28 O 1.989308 4.735674 24.794020 ( 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 3.200278 6.215828 20.162770 ( 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 0.002144 6.194559 23.406014 ( 0.0000, 0.0000, 0.0000) 38 O 3.201196 6.229778 22.607399 ( 0.0000, 0.0000, 0.0000) 39 O 1.245092 7.778991 21.418604 ( 0.0000, 0.0000, 0.0000) 40 O 5.156356 7.776652 21.415440 ( 0.0000, 0.0000, 0.0000) 41 O 0.002226 6.253429 25.798982 ( 0.0000, 0.0000, 0.0000) 42 O 4.430933 7.734900 24.735760 ( 0.0000, 0.0000, 0.0000) 43 O 1.967874 7.733610 24.723072 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001721 0.001714 21.412067 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200643 1.508551 21.468428 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198005 0.018738 25.017165 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001408 1.485596 24.760831 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003779 3.106240 21.447669 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202740 4.663175 21.429311 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000182 4.666778 24.734669 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004460 6.222572 21.446050 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201256 7.822019 21.460170 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001514 7.841483 24.745238 ( 0.0000, 0.0000, 0.0000) 69 O 3.194498 3.033797 26.776649 ( 0.0000, 0.0000, 0.0000) 70 O 3.186309 -0.016347 26.681212 ( 0.0000, 0.0000, 0.0000) 71 O 1.919863 1.533874 24.693869 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197009 6.221428 24.986705 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197557 3.078392 25.137436 ( 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 18:38:44 -2.05 +inf -535.730593 4 1 iter: 2 18:39:45 -1.77 -2.27 -570.868951 37 1 iter: 3 18:40:45 -2.11 -1.38 -535.754982 37 1 iter: 4 18:41:46 -2.57 -2.23 -535.262943 4 1 iter: 5 18:42:47 -3.42 -2.77 -535.226781 3 1 iter: 6 18:43:48 -3.73 -3.15 -535.223530 3 1 iter: 7 18:44:48 -4.12 -3.08 -535.213595 3 1 iter: 8 18:45:49 -3.91 -3.17 -535.209267 3 1 iter: 9 18:46:50 -4.22 -3.15 -535.207801 3 1 iter: 10 18:47:51 -4.39 -3.46 -535.207165 3 1 iter: 11 18:48:51 -4.60 -3.51 -535.205913 3 1 iter: 12 18:49:52 -4.80 -3.50 -535.206927 3 1 iter: 13 18:50:53 -4.84 -3.41 -535.209829 3 1 iter: 14 18:51:54 -5.25 -3.33 -535.206813 2 1 iter: 15 18:52:54 -5.49 -3.61 -535.205453 2 1 iter: 16 18:53:55 -5.88 -4.06 -535.205616 2 1 iter: 17 18:54:56 -5.93 -4.00 -535.205039 2 1 iter: 18 18:55:57 -6.29 -3.86 -535.205222 3 1 iter: 19 18:56:55 -6.27 -3.96 -535.205540 2 1 iter: 20 18:57:50 -6.37 -4.14 -535.205276 2 1 iter: 21 18:58:50 -6.48 -4.34 -535.205320 2 1 iter: 22 18:59:51 -6.55 -4.48 -535.205679 2 1 iter: 23 19:00:52 -6.87 -4.15 -535.205272 2 1 iter: 24 19:01:53 -7.12 -4.50 -535.205442 2 1 iter: 25 19:02:53 -7.29 -4.57 -535.205402 2 1 iter: 26 19:03:54 -7.30 -4.69 -535.205427 2 1 iter: 27 19:04:54 -7.44 -4.66 -535.205373 2 1 Converged after 27 iterations. Dipole moment: (-61.078053, -47.482669, -0.575067) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +420.488160 Potential: -584.127832 External: +0.000000 XC: -395.589914 Entropy (-ST): -1.716700 Local: +24.882562 -------------------------- Free energy: -536.063723 Extrapolated: -535.205373 Dipole-layer corrected work functions: 5.685717, 7.430420 eV Fermi level: -6.55807 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.65051 0.47729 0 335 -6.59444 0.39330 0 336 -6.56198 0.33985 0 337 -6.51757 0.26675 1 334 -6.63710 0.45860 1 335 -6.58401 0.37633 1 336 -6.56418 0.34352 1 337 -6.54873 0.31779 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=336, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00064 0.00809 -0.34114 1 O -0.00067 -0.01624 0.48672 2 O -0.45134 -0.00307 -0.65918 3 O 0.45093 -0.00314 -0.65941 4 O -0.00111 0.03435 0.02575 5 O 0.00839 -0.01462 0.35426 6 O -0.00403 0.03186 -0.07899 7 O 0.00568 0.03296 -0.07219 8 O 0.01199 -0.20067 0.15541 9 O -0.01816 0.02717 -0.39821 10 O -0.04116 0.00372 0.00984 11 O 0.03808 0.00433 0.01312 12 O 0.00783 -0.02566 -0.18258 13 O 0.05342 0.19241 -0.01730 14 O 0.00028 -0.01296 -0.31801 15 O -0.00104 0.00979 0.50570 16 O -0.45331 0.00240 -0.65007 17 O 0.45311 0.00237 -0.65029 18 O 0.00088 -0.02700 0.02293 19 O 0.01029 -0.01463 0.47583 20 O -0.04452 0.00044 -0.06047 21 O 0.04564 0.00063 -0.05580 22 O 0.00336 0.22566 -0.03045 23 O -0.00432 -0.02258 -0.02416 24 O 0.04463 0.01054 -0.01155 25 O -0.06422 0.01163 -0.02579 26 O 0.00176 0.17221 0.00904 27 O 0.04700 0.38698 0.23845 28 O -0.03507 0.39355 0.26578 29 O 0.00010 0.00363 -0.31243 30 O -0.00076 -0.01007 0.46582 31 O -0.45442 0.00079 -0.66285 32 O 0.45408 0.00087 -0.66311 33 O -0.00566 -0.02045 0.01689 34 O 0.01183 0.03470 0.50077 35 O 0.01061 -0.02939 -0.09104 36 O -0.00926 -0.03056 -0.08458 37 O -0.00618 -0.11840 -0.06770 38 O 0.00912 -0.02566 0.96667 39 O 0.03629 -0.01167 -0.00503 40 O -0.04509 -0.01330 0.00309 41 O 0.00896 -0.10336 0.01523 42 O -0.00290 -0.64603 0.27837 43 O -0.01255 -0.61102 0.28373 44 O 0.00004 -0.00795 1.46552 45 O -0.00033 -0.00513 1.40503 46 O -0.00020 0.00653 1.42683 47 Ru 0.00034 -0.00034 1.64768 48 Ru 0.00119 0.05860 -2.42144 49 Ru 0.00221 0.00380 0.04231 50 Ru -0.00431 0.08978 -0.33869 51 Ru -0.00092 -0.01681 0.06041 52 Ru -0.00241 0.14602 -0.09781 53 Ti -0.00230 -0.20402 0.47956 54 Ru 0.00200 0.11674 0.15426 55 Ru 0.00011 -0.00381 1.63113 56 Ru 0.00116 -0.02413 -2.36655 57 Ru 0.00349 -0.04670 0.30841 58 Ru -0.00330 -0.00392 -0.25496 59 Ru -0.00427 0.04845 -0.01019 60 Ru -0.00790 0.05603 0.04721 61 Ru 0.00247 0.12545 0.13683 62 Ru 0.00016 0.00420 1.63232 63 Ru 0.00086 -0.02580 -2.41543 64 Ru 0.00260 0.08741 0.33682 65 Ru -0.00458 -0.08736 -0.33080 66 Ru -0.00620 -0.00827 -0.02613 67 Ru -0.00406 -0.24445 -0.12971 68 Ru -0.00401 -0.26448 0.09787 69 O -0.00192 0.23187 0.03928 70 O 0.01626 -0.18856 0.10819 71 O -0.06448 0.19199 0.03009 72 Ti 0.01007 0.13607 -2.52966 73 Ti 0.00567 0.01801 0.13472 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199609 0.004062 20.134034 ( 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 -0.002759 -0.011413 23.376861 ( 0.0000, 0.0000, 0.0000) 9 O 3.204848 0.004196 22.713765 ( 0.0000, 0.0000, 0.0000) 10 O 1.241886 1.550043 21.420360 ( 0.0000, 0.0000, 0.0000) 11 O 5.158242 1.552026 21.417816 ( 0.0000, 0.0000, 0.0000) 12 O 0.002537 0.002981 25.978872 ( 0.0000, 0.0000, 0.0000) 13 O 4.481815 1.537028 24.706295 ( 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 3.200303 3.110517 20.167048 ( 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 0.000183 3.148368 23.405911 ( 0.0000, 0.0000, 0.0000) 23 O 3.200495 3.100218 22.555808 ( 0.0000, 0.0000, 0.0000) 24 O 1.234330 4.664289 21.414846 ( 0.0000, 0.0000, 0.0000) 25 O 5.171171 4.664766 21.418689 ( 0.0000, 0.0000, 0.0000) 26 O 0.001848 3.078861 25.789279 ( 0.0000, 0.0000, 0.0000) 27 O 4.403680 4.745044 24.804358 ( 0.0000, 0.0000, 0.0000) 28 O 1.992676 4.744590 24.798865 ( 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 3.200193 6.215510 20.162822 ( 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 0.002052 6.192737 23.405034 ( 0.0000, 0.0000, 0.0000) 38 O 3.201289 6.229458 22.622576 ( 0.0000, 0.0000, 0.0000) 39 O 1.245643 7.778848 21.418522 ( 0.0000, 0.0000, 0.0000) 40 O 5.155682 7.776477 21.415472 ( 0.0000, 0.0000, 0.0000) 41 O 0.002368 6.252170 25.799907 ( 0.0000, 0.0000, 0.0000) 42 O 4.430505 7.721406 24.740527 ( 0.0000, 0.0000, 0.0000) 43 O 1.968118 7.720613 24.727917 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001709 0.001526 21.412971 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200612 1.510031 21.467617 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197942 0.017693 25.024278 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001466 1.488219 24.763228 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003704 3.106851 21.447673 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202622 4.663575 21.429393 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000224 4.668085 24.735372 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004353 6.222487 21.445802 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201200 7.819458 21.458496 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001444 7.837132 24.745887 ( 0.0000, 0.0000, 0.0000) 69 O 3.194462 3.038096 26.777486 ( 0.0000, 0.0000, 0.0000) 70 O 3.186525 -0.019836 26.684534 ( 0.0000, 0.0000, 0.0000) 71 O 1.916341 1.537946 24.694056 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197158 6.223646 24.946767 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197641 3.075604 25.139098 ( 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 19:07:21 -2.11 +inf -535.724698 4 1 iter: 2 19:08:21 -1.93 -2.34 -561.641513 33 1 iter: 3 19:09:22 -2.27 -1.47 -535.840328 31 1 iter: 4 19:10:23 -2.72 -2.26 -535.384411 4 1 iter: 5 19:11:23 -3.51 -2.89 -535.367009 3 1 iter: 6 19:12:24 -3.80 -3.11 -535.364879 2 1 iter: 7 19:13:24 -4.29 -3.29 -535.362005 3 1 iter: 8 19:14:25 -4.22 -3.28 -535.359175 2 1 iter: 9 19:15:25 -4.45 -3.43 -535.360270 2 1 iter: 10 19:16:26 -4.66 -3.48 -535.360335 3 1 iter: 11 19:17:22 -4.78 -3.50 -535.359331 3 1 iter: 12 19:18:19 -4.88 -3.30 -535.359237 2 1 iter: 13 19:19:19 -5.28 -3.63 -535.358654 2 1 iter: 14 19:20:19 -5.92 -3.93 -535.358340 2 1 iter: 15 19:21:20 -6.11 -4.03 -535.358108 2 1 iter: 16 19:22:20 -6.02 -4.13 -535.358473 2 1 iter: 17 19:23:21 -5.99 -4.13 -535.358111 2 1 iter: 18 19:24:21 -6.35 -4.16 -535.358432 2 1 iter: 19 19:25:22 -6.35 -4.13 -535.358252 2 1 iter: 20 19:26:23 -6.50 -4.30 -535.358419 2 1 iter: 21 19:27:23 -6.62 -4.33 -535.358263 2 1 iter: 22 19:28:23 -6.90 -4.65 -535.358461 2 1 iter: 23 19:29:24 -7.19 -4.38 -535.358323 2 1 iter: 24 19:30:24 -7.28 -4.71 -535.358320 2 1 iter: 25 19:31:24 -7.33 -4.68 -535.358358 2 1 iter: 26 19:32:24 -7.15 -4.71 -535.358347 2 1 iter: 27 19:33:25 -7.36 -4.67 -535.358254 2 1 iter: 28 19:34:25 -7.76 -5.02 -535.358281 2 1 Converged after 28 iterations. Dipole moment: (-61.097395, -46.978404, -0.587571) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +421.933349 Potential: -585.444648 External: +0.000000 XC: -395.882855 Entropy (-ST): -1.719278 Local: +24.895511 -------------------------- Free energy: -536.217920 Extrapolated: -535.358281 Dipole-layer corrected work functions: 5.685716, 7.468355 eV Fermi level: -6.57704 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.66896 0.47659 0 335 -6.60869 0.38566 0 336 -6.58583 0.34798 0 337 -6.53421 0.26303 1 334 -6.65568 0.45805 1 335 -6.60454 0.37889 1 336 -6.58487 0.34638 1 337 -6.56853 0.31916 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00063 0.00933 -0.34108 1 O -0.00064 -0.01702 0.48616 2 O -0.45108 -0.00297 -0.65874 3 O 0.45068 -0.00305 -0.65897 4 O -0.00059 0.02881 0.04831 5 O 0.00814 -0.01680 0.35841 6 O -0.00669 0.03086 -0.07719 7 O 0.00834 0.03198 -0.07048 8 O 0.01629 -0.19811 0.15492 9 O -0.01427 0.03252 -0.33047 10 O -0.04719 0.00732 0.01347 11 O 0.04432 0.00674 0.01603 12 O 0.00932 -0.03330 -0.19447 13 O -0.06208 0.12615 -0.00615 14 O 0.00028 -0.01447 -0.31835 15 O -0.00108 0.00952 0.50468 16 O -0.45350 0.00278 -0.65101 17 O 0.45329 0.00275 -0.65122 18 O 0.00101 -0.03193 0.02604 19 O 0.01012 -0.01279 0.47592 20 O -0.04283 0.00046 -0.06202 21 O 0.04393 0.00057 -0.05738 22 O 0.00358 0.21099 -0.02437 23 O -0.00452 -0.01264 -0.02914 24 O 0.04720 0.01440 -0.01416 25 O -0.06829 0.01537 -0.03240 26 O 0.00161 0.18192 0.02384 27 O 0.25041 0.15507 0.15580 28 O -0.23472 0.15682 0.17763 29 O 0.00010 0.00418 -0.31265 30 O -0.00070 -0.01053 0.46011 31 O -0.45452 0.00030 -0.66325 32 O 0.45420 0.00038 -0.66350 33 O -0.00533 -0.01578 0.01223 34 O 0.01163 0.03624 0.50521 35 O 0.01069 -0.02877 -0.09074 36 O -0.00937 -0.02986 -0.08448 37 O -0.00678 -0.10449 -0.06162 38 O 0.01378 -0.06706 0.97393 39 O 0.03757 -0.01892 -0.00495 40 O -0.04613 -0.01975 0.00425 41 O 0.00698 -0.10446 0.00950 42 O 0.06015 -0.37808 0.25532 43 O -0.08978 -0.35254 0.26362 44 O 0.00004 -0.00948 1.46105 45 O -0.00034 -0.00302 1.40331 46 O -0.00018 0.00545 1.42884 47 Ru 0.00033 -0.00036 1.64754 48 Ru 0.00120 0.05552 -2.41917 49 Ru 0.00212 0.00128 0.04847 50 Ru -0.00427 0.08707 -0.33568 51 Ru -0.00092 -0.02518 0.07185 52 Ru -0.00249 0.18026 -0.10810 53 Ti -0.00040 -0.26991 0.42701 54 Ru -0.00103 0.09208 0.12687 55 Ru 0.00010 -0.00357 1.63125 56 Ru 0.00115 -0.02906 -2.36607 57 Ru 0.00362 -0.03531 0.30931 58 Ru -0.00323 -0.00553 -0.25530 59 Ru -0.00418 0.05503 -0.00678 60 Ru -0.00733 0.06206 0.07040 61 Ru 0.00233 0.11252 0.19295 62 Ru 0.00016 0.00402 1.63348 63 Ru 0.00079 -0.01705 -2.41397 64 Ru 0.00240 0.08292 0.33977 65 Ru -0.00448 -0.08382 -0.32865 66 Ru -0.00615 -0.01159 -0.03597 67 Ru -0.00392 -0.28584 -0.12387 68 Ru -0.00338 -0.22971 0.13332 69 O -0.00285 0.20892 0.05115 70 O 0.01327 -0.17441 0.11380 71 O 0.04113 0.12059 0.05135 72 Ti 0.01121 0.12007 -2.48670 73 Ti 0.00520 0.17205 0.13525 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199590 0.004539 20.134749 ( 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 -0.002553 -0.014250 23.379023 ( 0.0000, 0.0000, 0.0000) 9 O 3.204648 0.004728 22.706050 ( 0.0000, 0.0000, 0.0000) 10 O 1.241263 1.550120 21.420482 ( 0.0000, 0.0000, 0.0000) 11 O 5.158826 1.552115 21.417987 ( 0.0000, 0.0000, 0.0000) 12 O 0.002679 0.002722 25.976704 ( 0.0000, 0.0000, 0.0000) 13 O 4.484240 1.540571 24.705931 ( 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 3.200316 3.110147 20.167441 ( 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 0.000236 3.151783 23.405417 ( 0.0000, 0.0000, 0.0000) 23 O 3.200419 3.099887 22.555515 ( 0.0000, 0.0000, 0.0000) 24 O 1.235026 4.664484 21.414694 ( 0.0000, 0.0000, 0.0000) 25 O 5.170167 4.664976 21.418296 ( 0.0000, 0.0000, 0.0000) 26 O 0.001872 3.080938 25.789614 ( 0.0000, 0.0000, 0.0000) 27 O 4.402200 4.751794 24.807977 ( 0.0000, 0.0000, 0.0000) 28 O 1.994354 4.751308 24.802816 ( 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 3.200110 6.215247 20.162790 ( 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 0.001952 6.191060 23.404128 ( 0.0000, 0.0000, 0.0000) 38 O 3.201424 6.228631 22.638003 ( 0.0000, 0.0000, 0.0000) 39 O 1.246214 7.778623 21.418441 ( 0.0000, 0.0000, 0.0000) 40 O 5.154994 7.776229 21.415517 ( 0.0000, 0.0000, 0.0000) 41 O 0.002489 6.250931 25.800860 ( 0.0000, 0.0000, 0.0000) 42 O 4.430701 7.710411 24.745164 ( 0.0000, 0.0000, 0.0000) 43 O 1.967575 7.709973 24.732677 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001697 0.001252 21.414008 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200580 1.511815 21.466778 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197898 0.016202 25.030875 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001491 1.490683 24.765337 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003629 3.107522 21.447733 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202511 4.663989 21.429649 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000264 4.669173 24.736542 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004244 6.222371 21.445461 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201147 7.816558 21.456920 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001379 7.833113 24.746841 ( 0.0000, 0.0000, 0.0000) 69 O 3.194413 3.042270 26.778471 ( 0.0000, 0.0000, 0.0000) 70 O 3.186696 -0.023289 26.688119 ( 0.0000, 0.0000, 0.0000) 71 O 1.913641 1.541368 24.694431 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197325 6.225674 24.906819 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197720 3.074124 25.140745 ( 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 19:36:51 -2.14 +inf -535.858098 4 1 iter: 2 19:37:46 -1.94 -2.35 -561.750990 30 1 iter: 3 19:38:44 -2.28 -1.47 -535.993541 37 1 iter: 4 19:39:45 -2.72 -2.26 -535.521228 4 1 iter: 5 19:40:45 -3.50 -2.88 -535.502077 3 1 iter: 6 19:41:45 -3.81 -3.13 -535.500859 2 1 iter: 7 19:42:46 -4.35 -3.31 -535.498171 3 1 iter: 8 19:43:47 -4.29 -3.30 -535.495678 2 1 iter: 9 19:44:47 -4.53 -3.40 -535.496231 2 1 iter: 10 19:45:47 -4.72 -3.56 -535.496483 3 1 iter: 11 19:46:48 -4.83 -3.54 -535.496796 3 1 iter: 12 19:47:48 -5.05 -3.25 -535.494937 3 1 iter: 13 19:48:49 -5.33 -3.67 -535.495542 3 1 iter: 14 19:49:49 -5.90 -3.80 -535.495056 2 1 iter: 15 19:50:50 -6.06 -3.98 -535.494721 2 1 iter: 16 19:51:50 -6.12 -4.19 -535.495047 2 1 iter: 17 19:52:50 -6.09 -4.15 -535.494757 2 1 iter: 18 19:53:51 -6.37 -4.19 -535.494881 2 1 iter: 19 19:54:51 -6.44 -4.19 -535.495024 3 1 iter: 20 19:55:52 -6.51 -4.33 -535.494991 2 1 iter: 21 19:56:53 -6.62 -4.47 -535.494886 2 1 iter: 22 19:57:53 -6.91 -4.66 -535.495070 2 1 iter: 23 19:58:53 -7.23 -4.41 -535.494974 2 1 iter: 24 19:59:53 -7.45 -4.71 -535.494931 2 1 Converged after 24 iterations. Dipole moment: (-61.117785, -46.444023, -0.599647) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +423.303711 Potential: -586.693540 External: +0.000000 XC: -396.148075 Entropy (-ST): -1.721769 Local: +24.903858 -------------------------- Free energy: -536.355815 Extrapolated: -535.494931 Dipole-layer corrected work functions: 5.685224, 7.504501 eV Fermi level: -6.59486 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.68613 0.47570 0 335 -6.62181 0.37797 0 336 -6.60819 0.35552 0 337 -6.54980 0.25948 1 334 -6.67313 0.45750 1 335 -6.62457 0.38248 1 336 -6.60395 0.34847 1 337 -6.58723 0.32062 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00063 0.01063 -0.34051 1 O -0.00061 -0.01711 0.48646 2 O -0.45075 -0.00291 -0.65796 3 O 0.45036 -0.00299 -0.65819 4 O -0.00007 0.02236 0.07697 5 O 0.00786 -0.01918 0.36355 6 O -0.00973 0.02961 -0.07469 7 O 0.01138 0.03073 -0.06806 8 O 0.01823 -0.19487 0.14759 9 O -0.01195 0.03292 -0.28826 10 O -0.05248 0.01036 0.01626 11 O 0.05015 0.00873 0.01818 12 O 0.01080 -0.03824 -0.20087 13 O -0.13967 0.07566 0.00781 14 O 0.00028 -0.01598 -0.31824 15 O -0.00112 0.00890 0.50420 16 O -0.45361 0.00330 -0.65173 17 O 0.45340 0.00328 -0.65194 18 O 0.00119 -0.03656 0.02793 19 O 0.00997 -0.01083 0.47615 20 O -0.04123 0.00055 -0.06310 21 O 0.04231 0.00058 -0.05848 22 O 0.00367 0.20689 -0.01881 23 O -0.00472 -0.00054 -0.03030 24 O 0.04895 0.01779 -0.01564 25 O -0.07148 0.01849 -0.03819 26 O 0.00133 0.18595 0.04121 27 O 0.38361 -0.01238 0.11984 28 O -0.37693 -0.01796 0.12176 29 O 0.00010 0.00470 -0.31248 30 O -0.00064 -0.01075 0.45506 31 O -0.45449 -0.00031 -0.66335 32 O 0.45419 -0.00023 -0.66360 33 O -0.00518 -0.01027 -0.00148 34 O 0.01143 0.03779 0.50886 35 O 0.01043 -0.02801 -0.08997 36 O -0.00915 -0.02901 -0.08391 37 O -0.00758 -0.08893 -0.05359 38 O 0.00812 -0.04207 0.96139 39 O 0.03821 -0.02555 -0.00435 40 O -0.04618 -0.02545 0.00580 41 O 0.00516 -0.10307 0.00771 42 O 0.14455 -0.14151 0.21362 43 O -0.15157 -0.12462 0.22677 44 O 0.00005 -0.01113 1.45820 45 O -0.00035 -0.00063 1.40389 46 O -0.00017 0.00445 1.43332 47 Ru 0.00032 -0.00059 1.64809 48 Ru 0.00121 0.05187 -2.41278 49 Ru 0.00205 -0.00377 0.05595 50 Ru -0.00423 0.08413 -0.33167 51 Ru -0.00081 -0.03393 0.08218 52 Ru -0.00251 0.21062 -0.11589 53 Ti 0.00049 -0.31081 0.38523 54 Ru -0.00409 0.07110 0.10042 55 Ru 0.00009 -0.00313 1.63215 56 Ru 0.00115 -0.03414 -2.36294 57 Ru 0.00377 -0.02219 0.31012 58 Ru -0.00318 -0.00706 -0.25533 59 Ru -0.00411 0.06193 -0.00339 60 Ru -0.00699 0.06762 0.08939 61 Ru 0.00284 0.09833 0.23207 62 Ru 0.00016 0.00386 1.63551 63 Ru 0.00074 -0.00794 -2.40944 64 Ru 0.00222 0.07755 0.34332 65 Ru -0.00436 -0.08006 -0.32595 66 Ru -0.00607 -0.01410 -0.04384 67 Ru -0.00380 -0.32376 -0.11196 68 Ru -0.00337 -0.19458 0.16544 69 O -0.00458 0.17770 0.05789 70 O 0.01118 -0.15096 0.11456 71 O 0.12126 0.06230 0.06376 72 Ti 0.01246 0.04914 -2.47215 73 Ti 0.00428 0.29416 0.13224 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199576 0.004949 20.135779 ( 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 -0.002334 -0.017033 23.381072 ( 0.0000, 0.0000, 0.0000) 9 O 3.204468 0.005267 22.698543 ( 0.0000, 0.0000, 0.0000) 10 O 1.240594 1.550225 21.420626 ( 0.0000, 0.0000, 0.0000) 11 O 5.159464 1.552224 21.418176 ( 0.0000, 0.0000, 0.0000) 12 O 0.002838 0.002438 25.974536 ( 0.0000, 0.0000, 0.0000) 13 O 4.486162 1.543718 24.705704 ( 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 3.200330 3.109736 20.167853 ( 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 0.000291 3.155198 23.404973 ( 0.0000, 0.0000, 0.0000) 23 O 3.200341 3.099676 22.555230 ( 0.0000, 0.0000, 0.0000) 24 O 1.235738 4.664711 21.414534 ( 0.0000, 0.0000, 0.0000) 25 O 5.169134 4.665217 21.417851 ( 0.0000, 0.0000, 0.0000) 26 O 0.001893 3.082992 25.790131 ( 0.0000, 0.0000, 0.0000) 27 O 4.401599 4.757237 24.811371 ( 0.0000, 0.0000, 0.0000) 28 O 1.995033 4.756621 24.806299 ( 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 3.200029 6.215044 20.162580 ( 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 0.001843 6.189547 23.403314 ( 0.0000, 0.0000, 0.0000) 38 O 3.201473 6.228172 22.653296 ( 0.0000, 0.0000, 0.0000) 39 O 1.246791 7.778334 21.418368 ( 0.0000, 0.0000, 0.0000) 40 O 5.154309 7.775925 21.415578 ( 0.0000, 0.0000, 0.0000) 41 O 0.002591 6.249736 25.801857 ( 0.0000, 0.0000, 0.0000) 42 O 4.431750 7.701507 24.749395 ( 0.0000, 0.0000, 0.0000) 43 O 1.966484 7.701313 24.737092 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001687 0.000894 21.415145 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200549 1.513845 21.465923 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197859 0.014535 25.037084 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001485 1.493003 24.767180 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003553 3.108251 21.447839 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202403 4.664424 21.430036 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000312 4.670061 24.737971 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004135 6.222235 21.445056 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201097 7.813369 21.455505 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001313 7.829436 24.748055 ( 0.0000, 0.0000, 0.0000) 69 O 3.194343 3.046170 26.779520 ( 0.0000, 0.0000, 0.0000) 70 O 3.186839 -0.026543 26.691809 ( 0.0000, 0.0000, 0.0000) 71 O 1.911493 1.544298 24.694880 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197509 6.226845 24.866837 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197789 3.073570 25.142334 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:02:16 -2.15 +inf -535.785217 4 1 iter: 2 20:03:16 -2.39 -2.55 -541.935736 4 1 iter: 3 20:04:17 -2.65 -1.71 -536.161141 4 1 iter: 4 20:05:11 -3.14 -2.25 -535.642627 4 1 iter: 5 20:06:09 -3.78 -2.95 -535.627139 3 1 iter: 6 20:07:09 -4.27 -3.31 -535.627101 3 1 iter: 7 20:08:09 -4.53 -3.38 -535.624258 3 1 iter: 8 20:09:10 -4.49 -3.36 -535.623004 2 1 iter: 9 20:10:10 -4.69 -3.57 -535.623648 3 1 iter: 10 20:11:10 -4.95 -3.52 -535.622934 3 1 iter: 11 20:12:11 -5.10 -3.74 -535.622026 2 1 iter: 12 20:13:11 -5.38 -3.76 -535.623674 2 1 iter: 13 20:14:11 -5.94 -3.66 -535.622420 3 1 iter: 14 20:15:12 -6.06 -4.04 -535.622702 2 1 iter: 15 20:16:12 -6.28 -4.07 -535.622396 2 1 iter: 16 20:17:12 -6.34 -4.27 -535.622657 2 1 iter: 17 20:18:13 -6.36 -4.33 -535.622396 2 1 iter: 18 20:19:13 -6.69 -4.21 -535.622956 2 1 iter: 19 20:20:13 -6.60 -3.99 -535.622620 2 1 iter: 20 20:21:13 -6.76 -4.57 -535.622705 2 1 iter: 21 20:22:10 -6.95 -4.48 -535.622585 2 1 iter: 22 20:23:06 -7.26 -4.72 -535.622693 2 1 iter: 23 20:24:06 -7.51 -4.57 -535.622576 2 1 Converged after 23 iterations. Dipole moment: (-61.136880, -45.904532, -0.610742) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +424.544616 Potential: -587.825929 External: +0.000000 XC: -396.389207 Entropy (-ST): -1.724152 Local: +24.910021 -------------------------- Free energy: -536.484652 Extrapolated: -535.622576 Dipole-layer corrected work functions: 5.685685, 7.538623 eV Fermi level: -6.61215 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.70211 0.47391 0 335 -6.63473 0.37081 0 336 -6.62915 0.36159 0 337 -6.56529 0.25663 1 334 -6.68977 0.45657 1 335 -6.64410 0.38612 1 336 -6.62199 0.34972 1 337 -6.60487 0.32120 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00063 0.01209 -0.34147 1 O -0.00059 -0.01597 0.48601 2 O -0.45072 -0.00276 -0.65802 3 O 0.45034 -0.00284 -0.65825 4 O 0.00031 0.01491 0.10854 5 O 0.00759 -0.02146 0.36955 6 O -0.01294 0.02803 -0.07238 7 O 0.01460 0.02915 -0.06581 8 O 0.01811 -0.18715 0.13852 9 O -0.02285 0.02914 -0.29059 10 O -0.05627 0.01320 0.01962 11 O 0.05478 0.01060 0.02094 12 O 0.01273 -0.04115 -0.20511 13 O -0.20142 0.02914 0.02707 14 O 0.00027 -0.01754 -0.31974 15 O -0.00116 0.00746 0.50278 16 O -0.45397 0.00373 -0.65345 17 O 0.45375 0.00372 -0.65366 18 O 0.00141 -0.04052 0.02787 19 O 0.00984 -0.00882 0.47626 20 O -0.03919 0.00066 -0.06472 21 O 0.04025 0.00062 -0.06010 22 O 0.00356 0.20053 -0.01290 23 O -0.00475 0.01264 -0.02543 24 O 0.05022 0.02139 -0.01544 25 O -0.07413 0.02191 -0.04224 26 O 0.00162 0.18523 0.05960 27 O 0.47626 -0.17728 0.08548 28 O -0.47693 -0.17608 0.08309 29 O 0.00010 0.00516 -0.31370 30 O -0.00059 -0.01076 0.44960 31 O -0.45465 -0.00091 -0.66436 32 O 0.45436 -0.00083 -0.66461 33 O -0.00529 -0.00515 -0.01893 34 O 0.01126 0.03905 0.51143 35 O 0.01017 -0.02696 -0.08984 36 O -0.00892 -0.02788 -0.08396 37 O -0.00813 -0.07094 -0.04515 38 O -0.00805 -0.07647 0.93492 39 O 0.03714 -0.03139 -0.00232 40 O -0.04426 -0.03035 0.00856 41 O 0.00417 -0.10081 0.01036 42 O 0.20036 0.06958 0.15563 43 O -0.20974 0.06515 0.18104 44 O 0.00005 -0.01228 1.45242 45 O -0.00037 0.00158 1.40207 46 O -0.00015 0.00338 1.43569 47 Ru 0.00031 -0.00048 1.64674 48 Ru 0.00122 0.04789 -2.41372 49 Ru 0.00199 -0.01009 0.06291 50 Ru -0.00418 0.08120 -0.32926 51 Ru -0.00052 -0.04172 0.09274 52 Ru -0.00240 0.24416 -0.12594 53 Ti 0.00140 -0.34030 0.35435 54 Ru -0.00593 0.05467 0.07765 55 Ru 0.00009 -0.00282 1.63126 56 Ru 0.00114 -0.03949 -2.36813 57 Ru 0.00391 -0.00774 0.30830 58 Ru -0.00314 -0.00897 -0.25700 59 Ru -0.00405 0.06959 0.00038 60 Ru -0.00706 0.07108 0.09879 61 Ru 0.00303 0.08650 0.26380 62 Ru 0.00016 0.00349 1.63564 63 Ru 0.00068 0.00143 -2.41238 64 Ru 0.00205 0.07072 0.34324 65 Ru -0.00425 -0.07591 -0.32513 66 Ru -0.00598 -0.01746 -0.04991 67 Ru -0.00395 -0.35592 -0.10340 68 Ru -0.00186 -0.16303 0.19244 69 O -0.00723 0.14293 0.06082 70 O 0.00783 -0.11628 0.10803 71 O 0.18664 0.01535 0.07423 72 Ti 0.01089 -0.00969 -2.38204 73 Ti 0.00301 0.38778 0.13038 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199565 0.005288 20.137185 ( 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 -0.002122 -0.019786 23.383054 ( 0.0000, 0.0000, 0.0000) 9 O 3.204126 0.005769 22.690565 ( 0.0000, 0.0000, 0.0000) 10 O 1.239876 1.550361 21.420808 ( 0.0000, 0.0000, 0.0000) 11 O 5.160160 1.552354 21.418397 ( 0.0000, 0.0000, 0.0000) 12 O 0.003021 0.002138 25.972303 ( 0.0000, 0.0000, 0.0000) 13 O 4.487698 1.546543 24.705686 ( 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 3.200346 3.109278 20.168269 ( 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 0.000345 3.158662 23.404575 ( 0.0000, 0.0000, 0.0000) 23 O 3.200261 3.099598 22.555018 ( 0.0000, 0.0000, 0.0000) 24 O 1.236479 4.664981 21.414381 ( 0.0000, 0.0000, 0.0000) 25 O 5.168050 4.665498 21.417363 ( 0.0000, 0.0000, 0.0000) 26 O 0.001920 3.085046 25.790858 ( 0.0000, 0.0000, 0.0000) 27 O 4.401553 4.761363 24.814591 ( 0.0000, 0.0000, 0.0000) 28 O 1.995068 4.760712 24.809588 ( 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 3.199943 6.214890 20.162151 ( 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 0.001726 6.188188 23.402573 ( 0.0000, 0.0000, 0.0000) 38 O 3.201306 6.227249 22.668668 ( 0.0000, 0.0000, 0.0000) 39 O 1.247367 7.777980 21.418319 ( 0.0000, 0.0000, 0.0000) 40 O 5.153632 7.775567 21.415674 ( 0.0000, 0.0000, 0.0000) 41 O 0.002690 6.248550 25.802949 ( 0.0000, 0.0000, 0.0000) 42 O 4.433314 7.694305 24.753097 ( 0.0000, 0.0000, 0.0000) 43 O 1.964830 7.694089 24.741139 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001681 0.000450 21.416420 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200519 1.516253 21.464964 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197826 0.012683 25.043212 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001464 1.495258 24.768852 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003476 3.109076 21.447993 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202291 4.664886 21.430470 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000362 4.670835 24.739672 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004024 6.222062 21.444591 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201042 7.809825 21.454151 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001264 7.825969 24.749534 ( 0.0000, 0.0000, 0.0000) 69 O 3.194240 3.049822 26.780605 ( 0.0000, 0.0000, 0.0000) 70 O 3.186944 -0.029510 26.695537 ( 0.0000, 0.0000, 0.0000) 71 O 1.909782 1.546906 24.695411 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197674 6.227378 24.826840 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197845 3.073717 25.143940 ( 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 20:26:29 -2.16 +inf -536.144629 4 1 iter: 2 20:27:29 -1.89 -2.32 -566.439671 35 1 iter: 3 20:28:29 -2.22 -1.45 -536.291435 37 1 iter: 4 20:29:30 -2.66 -2.24 -535.770449 4 1 iter: 5 20:30:30 -3.44 -2.86 -535.748821 3 1 iter: 6 20:31:30 -3.77 -3.12 -535.747147 3 1 iter: 7 20:32:31 -4.34 -3.37 -535.745128 3 1 iter: 8 20:33:31 -4.37 -3.31 -535.743067 2 1 iter: 9 20:34:31 -4.62 -3.36 -535.742974 2 1 iter: 10 20:35:32 -4.81 -3.62 -535.743499 3 1 iter: 11 20:36:32 -4.99 -3.61 -535.742592 3 1 iter: 12 20:37:33 -5.07 -3.37 -535.743421 2 1 iter: 13 20:38:33 -5.45 -3.59 -535.743054 3 1 iter: 14 20:39:33 -6.04 -3.80 -535.742642 2 1 iter: 15 20:40:33 -6.24 -3.89 -535.742284 2 1 iter: 16 20:41:33 -6.34 -4.19 -535.742496 2 1 iter: 17 20:42:34 -6.29 -4.14 -535.742127 2 1 iter: 18 20:43:34 -6.54 -4.19 -535.742320 2 1 iter: 19 20:44:34 -6.63 -4.30 -535.742361 2 1 iter: 20 20:45:35 -6.62 -4.38 -535.742405 2 1 iter: 21 20:46:35 -6.81 -4.54 -535.742276 2 1 iter: 22 20:47:35 -7.16 -4.66 -535.742403 2 1 iter: 23 20:48:35 -7.58 -4.69 -535.742345 2 1 Converged after 23 iterations. Dipole moment: (-61.156885, -45.363266, -0.621490) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.623960 Potential: -588.806071 External: +0.000000 XC: -396.614807 Entropy (-ST): -1.726157 Local: +24.917651 -------------------------- Free energy: -536.605424 Extrapolated: -535.742345 Dipole-layer corrected work functions: 5.685351, 7.570898 eV Fermi level: -6.62812 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.71667 0.47197 0 335 -6.64816 0.36662 0 336 -6.64652 0.36390 0 337 -6.57954 0.25392 1 334 -6.70525 0.45586 1 335 -6.66243 0.38995 1 336 -6.63820 0.35011 1 337 -6.62146 0.32222 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00062 0.01351 -0.34123 1 O -0.00057 -0.01395 0.48684 2 O -0.45023 -0.00263 -0.65717 3 O 0.44985 -0.00272 -0.65740 4 O 0.00041 0.00682 0.14071 5 O 0.00731 -0.02380 0.37478 6 O -0.01640 0.02628 -0.06882 7 O 0.01807 0.02740 -0.06232 8 O 0.01807 -0.18473 0.13325 9 O -0.03234 0.01635 -0.32404 10 O -0.06037 0.01628 0.02373 11 O 0.05974 0.01285 0.02484 12 O 0.01608 -0.04261 -0.21375 13 O -0.24230 -0.00406 0.04019 14 O 0.00027 -0.01898 -0.32002 15 O -0.00119 0.00539 0.50305 16 O -0.45377 0.00425 -0.65434 17 O 0.45355 0.00424 -0.65456 18 O 0.00177 -0.04489 0.02793 19 O 0.00972 -0.00651 0.47659 20 O -0.03678 0.00077 -0.06606 21 O 0.03784 0.00066 -0.06143 22 O 0.00342 0.19731 -0.01051 23 O -0.00485 0.02299 -0.02037 24 O 0.05160 0.02563 -0.01450 25 O -0.07830 0.02629 -0.04579 26 O 0.00183 0.18474 0.07548 27 O 0.54480 -0.31062 0.07254 28 O -0.54616 -0.30686 0.07104 29 O 0.00010 0.00552 -0.31389 30 O -0.00054 -0.01025 0.44602 31 O -0.45422 -0.00159 -0.66446 32 O 0.45396 -0.00151 -0.66472 33 O -0.00587 0.00385 -0.03613 34 O 0.01111 0.03994 0.51439 35 O 0.00960 -0.02573 -0.08885 36 O -0.00836 -0.02658 -0.08315 37 O -0.00817 -0.05543 -0.03930 38 O 0.00942 -0.07877 0.89878 39 O 0.03595 -0.03901 0.00030 40 O -0.04278 -0.03734 0.01210 41 O 0.00348 -0.09839 0.01544 42 O 0.21699 0.24534 0.11067 43 O -0.24216 0.23687 0.15226 44 O 0.00005 -0.01338 1.44768 45 O -0.00037 0.00381 1.40185 46 O -0.00014 0.00252 1.43912 47 Ru 0.00029 -0.00052 1.64630 48 Ru 0.00123 0.04321 -2.40867 49 Ru 0.00190 -0.01874 0.07246 50 Ru -0.00414 0.07780 -0.32463 51 Ru 0.00002 -0.04806 0.10086 52 Ru -0.00224 0.26931 -0.12984 53 Ti 0.00160 -0.36767 0.33138 54 Ru -0.00656 0.04154 0.05512 55 Ru 0.00009 -0.00249 1.63143 56 Ru 0.00113 -0.04467 -2.36869 57 Ru 0.00402 0.00711 0.30660 58 Ru -0.00314 -0.01097 -0.25733 59 Ru -0.00383 0.07462 0.00551 60 Ru -0.00738 0.06062 0.09859 61 Ru 0.00281 0.07814 0.29461 62 Ru 0.00016 0.00324 1.63686 63 Ru 0.00063 0.01093 -2.41047 64 Ru 0.00184 0.06371 0.34170 65 Ru -0.00413 -0.07101 -0.32264 66 Ru -0.00563 -0.01958 -0.05269 67 Ru -0.00442 -0.36721 -0.09799 68 Ru -0.00106 -0.13603 0.22051 69 O -0.00839 0.11826 0.06610 70 O 0.00180 -0.08912 0.10446 71 O 0.23186 -0.01879 0.08116 72 Ti 0.00948 -0.00960 -2.32344 73 Ti 0.00176 0.45831 0.12907 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199553 0.005546 20.138949 ( 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 -0.022554 23.385003 ( 0.0000, 0.0000, 0.0000) 9 O 3.203658 0.006117 22.681877 ( 0.0000, 0.0000, 0.0000) 10 O 1.239113 1.550528 21.421036 ( 0.0000, 0.0000, 0.0000) 11 O 5.160911 1.552508 21.418663 ( 0.0000, 0.0000, 0.0000) 12 O 0.003246 0.001837 25.969963 ( 0.0000, 0.0000, 0.0000) 13 O 4.489048 1.549166 24.705790 ( 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 3.200367 3.108772 20.168688 ( 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 0.000398 3.162169 23.404183 ( 0.0000, 0.0000, 0.0000) 23 O 3.200178 3.099615 22.554873 ( 0.0000, 0.0000, 0.0000) 24 O 1.237243 4.665299 21.414244 ( 0.0000, 0.0000, 0.0000) 25 O 5.166906 4.665830 21.416840 ( 0.0000, 0.0000, 0.0000) 26 O 0.001949 3.087094 25.791748 ( 0.0000, 0.0000, 0.0000) 27 O 4.401853 4.764481 24.817855 ( 0.0000, 0.0000, 0.0000) 28 O 1.994760 4.763826 24.812960 ( 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 3.199847 6.214837 20.161522 ( 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 0.001608 6.186964 23.401878 ( 0.0000, 0.0000, 0.0000) 38 O 3.201376 6.226319 22.683830 ( 0.0000, 0.0000, 0.0000) 39 O 1.247934 7.777542 21.418303 ( 0.0000, 0.0000, 0.0000) 40 O 5.152965 7.775130 21.415812 ( 0.0000, 0.0000, 0.0000) 41 O 0.002785 6.247383 25.804143 ( 0.0000, 0.0000, 0.0000) 42 O 4.434887 7.688485 24.756412 ( 0.0000, 0.0000, 0.0000) 43 O 1.962953 7.688219 24.744998 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001681 -0.000054 21.417784 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200491 1.518908 21.463985 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197791 0.010649 25.049274 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001441 1.497455 24.770335 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003400 3.109953 21.448206 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202173 4.665194 21.430838 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000410 4.671537 24.741638 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003915 6.221869 21.444111 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200982 7.806222 21.452829 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001223 7.822698 24.751286 ( 0.0000, 0.0000, 0.0000) 69 O 3.194125 3.053314 26.781747 ( 0.0000, 0.0000, 0.0000) 70 O 3.186977 -0.032259 26.699292 ( 0.0000, 0.0000, 0.0000) 71 O 1.908315 1.549306 24.695981 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197824 6.228053 24.786846 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197888 3.074329 25.145555 ( 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 20:50:50 -2.18 +inf -536.071478 4 1 iter: 2 20:51:51 -2.18 -2.47 -551.116237 37 1 iter: 3 20:52:51 -2.48 -1.56 -536.106916 4 1 iter: 4 20:53:52 -2.96 -2.36 -535.874915 4 1 iter: 5 20:54:53 -3.68 -2.95 -535.860171 3 1 iter: 6 20:55:53 -4.05 -3.27 -535.860935 2 1 iter: 7 20:56:53 -4.59 -3.37 -535.858672 3 1 iter: 8 20:57:53 -4.51 -3.30 -535.856448 2 1 iter: 9 20:58:53 -4.73 -3.49 -535.856968 2 1 iter: 10 20:59:53 -4.92 -3.64 -535.857186 3 1 iter: 11 21:00:53 -4.99 -3.67 -535.856995 2 1 iter: 12 21:01:53 -5.45 -3.40 -535.855880 3 1 iter: 13 21:02:53 -5.53 -3.77 -535.857135 3 1 iter: 14 21:03:54 -6.13 -3.80 -535.856624 2 1 iter: 15 21:04:54 -6.24 -4.02 -535.856369 2 1 iter: 16 21:05:49 -6.34 -4.24 -535.856513 2 1 iter: 17 21:06:46 -6.39 -4.29 -535.856289 2 1 iter: 18 21:07:47 -6.52 -4.21 -535.856311 2 1 iter: 19 21:08:47 -6.73 -4.23 -535.856771 3 1 iter: 20 21:09:47 -6.63 -4.15 -535.856467 2 1 iter: 21 21:10:48 -6.82 -4.72 -535.856409 2 1 iter: 22 21:11:48 -7.21 -4.84 -535.856495 2 1 iter: 23 21:12:48 -7.53 -4.72 -535.856411 2 1 Converged after 23 iterations. Dipole moment: (-61.179244, -44.802835, -0.631120) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.644244 Potential: -589.718771 External: +0.000000 XC: -396.839728 Entropy (-ST): -1.728141 Local: +24.921915 -------------------------- Free energy: -536.720482 Extrapolated: -535.856411 Dipole-layer corrected work functions: 5.685590, 7.600353 eV Fermi level: -6.64297 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.72978 0.46956 0 335 -6.66495 0.36982 0 336 -6.65784 0.35806 0 337 -6.59283 0.25147 1 334 -6.71969 0.45528 1 335 -6.67902 0.39278 1 336 -6.65319 0.35035 1 337 -6.63653 0.32260 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00062 0.01501 -0.34189 1 O -0.00055 -0.01113 0.48800 2 O -0.45035 -0.00248 -0.65694 3 O 0.44997 -0.00257 -0.65715 4 O 0.00033 -0.00169 0.17379 5 O 0.00708 -0.02634 0.38112 6 O -0.02018 0.02423 -0.06544 7 O 0.02185 0.02533 -0.05902 8 O 0.01560 -0.17812 0.13269 9 O -0.01105 -0.00102 -0.29378 10 O -0.06366 0.01883 0.02717 11 O 0.06407 0.01455 0.02831 12 O 0.01965 -0.04461 -0.21855 13 O -0.28197 -0.04282 0.05378 14 O 0.00028 -0.02052 -0.32128 15 O -0.00121 0.00286 0.50314 16 O -0.45413 0.00482 -0.65591 17 O 0.45390 0.00483 -0.65612 18 O 0.00199 -0.04681 0.02360 19 O 0.00963 -0.00404 0.47687 20 O -0.03449 0.00106 -0.06771 21 O 0.03557 0.00086 -0.06307 22 O 0.00327 0.19065 -0.00570 23 O -0.00473 0.03688 -0.00942 24 O 0.05205 0.02937 -0.01303 25 O -0.08018 0.02975 -0.04806 26 O 0.00252 0.18163 0.09224 27 O 0.59736 -0.42390 0.04222 28 O -0.59474 -0.41764 0.04448 29 O 0.00010 0.00592 -0.31490 30 O -0.00048 -0.00951 0.44275 31 O -0.45430 -0.00236 -0.66515 32 O 0.45405 -0.00228 -0.66542 33 O -0.00647 0.00991 -0.05615 34 O 0.01095 0.04065 0.51613 35 O 0.00850 -0.02433 -0.08831 36 O -0.00728 -0.02509 -0.08281 37 O -0.00761 -0.03975 -0.03124 38 O -0.00235 -0.08690 0.77963 39 O 0.03151 -0.04542 0.00322 40 O -0.03775 -0.04271 0.01541 41 O 0.00263 -0.09375 0.02287 42 O 0.21763 0.37911 0.08169 43 O -0.24298 0.39916 0.11275 44 O 0.00004 -0.01429 1.44229 45 O -0.00037 0.00601 1.40139 46 O -0.00012 0.00171 1.44228 47 Ru 0.00028 -0.00061 1.64565 48 Ru 0.00123 0.03822 -2.40666 49 Ru 0.00184 -0.02899 0.08186 50 Ru -0.00409 0.07435 -0.32154 51 Ru 0.00038 -0.05502 0.10991 52 Ru -0.00200 0.29702 -0.14480 53 Ti 0.00155 -0.38753 0.29789 54 Ru -0.00678 0.03006 0.03187 55 Ru 0.00010 -0.00205 1.63139 56 Ru 0.00111 -0.04953 -2.37330 57 Ru 0.00414 0.02298 0.30259 58 Ru -0.00316 -0.01278 -0.25913 59 Ru -0.00390 0.08142 0.00925 60 Ru -0.00742 0.05375 0.09100 61 Ru 0.00237 0.06947 0.31230 62 Ru 0.00016 0.00293 1.63783 63 Ru 0.00059 0.02010 -2.41197 64 Ru 0.00162 0.05587 0.33734 65 Ru -0.00401 -0.06615 -0.32173 66 Ru -0.00594 -0.02199 -0.05548 67 Ru -0.00437 -0.38133 -0.09911 68 Ru -0.00171 -0.10950 0.23873 69 O -0.00952 0.08591 0.07068 70 O -0.00430 -0.05317 0.09260 71 O 0.27690 -0.05596 0.08817 72 Ti 0.00901 0.00559 -2.22980 73 Ti 0.00059 0.51744 0.12423 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199539 0.005716 20.141127 ( 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 -0.001740 -0.025319 23.387014 ( 0.0000, 0.0000, 0.0000) 9 O 3.203485 0.006250 22.673326 ( 0.0000, 0.0000, 0.0000) 10 O 1.238298 1.550725 21.421306 ( 0.0000, 0.0000, 0.0000) 11 O 5.161726 1.552683 21.418976 ( 0.0000, 0.0000, 0.0000) 12 O 0.003519 0.001514 25.967516 ( 0.0000, 0.0000, 0.0000) 13 O 4.490117 1.551477 24.706041 ( 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 3.200391 3.108238 20.169055 ( 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 0.000451 3.165709 23.403832 ( 0.0000, 0.0000, 0.0000) 23 O 3.200095 3.099786 22.554872 ( 0.0000, 0.0000, 0.0000) 24 O 1.238028 4.665666 21.414126 ( 0.0000, 0.0000, 0.0000) 25 O 5.165716 4.666206 21.416286 ( 0.0000, 0.0000, 0.0000) 26 O 0.001989 3.089145 25.792840 ( 0.0000, 0.0000, 0.0000) 27 O 4.402499 4.766681 24.820906 ( 0.0000, 0.0000, 0.0000) 28 O 1.994170 4.766055 24.816194 ( 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 3.199741 6.214846 20.160643 ( 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 0.001496 6.185871 23.401253 ( 0.0000, 0.0000, 0.0000) 38 O 3.201276 6.225275 22.697827 ( 0.0000, 0.0000, 0.0000) 39 O 1.248457 7.777025 21.418321 ( 0.0000, 0.0000, 0.0000) 40 O 5.152347 7.774627 21.415993 ( 0.0000, 0.0000, 0.0000) 41 O 0.002876 6.246242 25.805469 ( 0.0000, 0.0000, 0.0000) 42 O 4.436339 7.683653 24.759564 ( 0.0000, 0.0000, 0.0000) 43 O 1.961196 7.683757 24.748533 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001685 -0.000645 21.419279 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200465 1.521922 21.462797 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197752 0.008418 25.055167 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001421 1.499610 24.771617 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003320 3.110928 21.448464 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202050 4.665418 21.431074 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000453 4.672176 24.743781 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003798 6.221647 21.443598 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200920 7.802414 21.451430 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001169 7.819600 24.753243 ( 0.0000, 0.0000, 0.0000) 69 O 3.193996 3.056546 26.782960 ( 0.0000, 0.0000, 0.0000) 70 O 3.186937 -0.034673 26.702982 ( 0.0000, 0.0000, 0.0000) 71 O 1.907197 1.551418 24.696621 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197974 6.229053 24.746859 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197919 3.075431 25.147157 ( 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 21:15:04 -2.19 +inf -536.519522 4 1 iter: 2 21:16:04 -1.75 -2.25 -578.074664 36 1 iter: 3 21:17:04 -2.06 -1.39 -536.584536 36 1 iter: 4 21:18:04 -2.54 -2.21 -536.004042 4 1 iter: 5 21:19:04 -3.33 -2.77 -535.971817 3 1 iter: 6 21:20:04 -3.65 -3.02 -535.966606 3 1 iter: 7 21:21:05 -4.22 -3.39 -535.964900 3 1 iter: 8 21:22:05 -4.36 -3.32 -535.963118 2 1 iter: 9 21:23:06 -4.63 -3.31 -535.962545 2 1 iter: 10 21:24:07 -4.84 -3.60 -535.963005 3 1 iter: 11 21:25:07 -5.15 -3.67 -535.961669 3 1 iter: 12 21:26:08 -5.10 -3.51 -535.962654 3 1 iter: 13 21:27:03 -5.36 -3.89 -535.964794 3 1 iter: 14 21:28:01 -5.85 -3.47 -535.963139 2 1 iter: 15 21:29:01 -6.07 -3.74 -535.962418 2 1 iter: 16 21:30:02 -6.31 -4.02 -535.962387 2 1 iter: 17 21:31:02 -6.31 -4.15 -535.961951 2 1 iter: 18 21:32:03 -6.69 -4.20 -535.962262 2 1 iter: 19 21:33:03 -6.62 -4.37 -535.962193 2 1 iter: 20 21:34:03 -6.89 -4.47 -535.962231 2 1 iter: 21 21:35:04 -7.06 -4.63 -535.962121 2 1 iter: 22 21:36:04 -7.30 -4.38 -535.962318 2 1 iter: 23 21:37:05 -7.67 -4.62 -535.962187 2 1 Converged after 23 iterations. Dipole moment: (-61.202260, -44.225691, -0.640310) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.853581 Potential: -590.795876 External: +0.000000 XC: -397.076661 Entropy (-ST): -1.729965 Local: +24.921752 -------------------------- Free energy: -536.827170 Extrapolated: -535.962187 Dipole-layer corrected work functions: 5.685517, 7.628163 eV Fermi level: -6.65684 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.74181 0.46701 0 335 -6.67976 0.37137 0 336 -6.66896 0.35351 0 337 -6.60519 0.24912 1 334 -6.73344 0.45511 1 335 -6.69398 0.39453 1 336 -6.66697 0.35019 1 337 -6.65065 0.32301 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00061 0.01638 -0.34159 1 O -0.00053 -0.00781 0.49052 2 O -0.45039 -0.00223 -0.65619 3 O 0.45000 -0.00233 -0.65640 4 O -0.00028 -0.01097 0.20325 5 O 0.00683 -0.02908 0.38688 6 O -0.02379 0.02196 -0.06084 7 O 0.02547 0.02308 -0.05450 8 O 0.01278 -0.17276 0.13557 9 O 0.00570 -0.00346 -0.29929 10 O -0.06701 0.02235 0.03148 11 O 0.06916 0.01773 0.03277 12 O 0.02096 -0.04672 -0.23504 13 O -0.30908 -0.07310 0.06335 14 O 0.00028 -0.02184 -0.32174 15 O -0.00126 0.00021 0.50477 16 O -0.45420 0.00549 -0.65687 17 O 0.45396 0.00550 -0.65709 18 O 0.00197 -0.04860 0.02080 19 O 0.00956 -0.00122 0.47711 20 O -0.03206 0.00141 -0.06880 21 O 0.03310 0.00112 -0.06415 22 O 0.00322 0.18398 -0.00088 23 O -0.00455 0.04802 0.00015 24 O 0.05314 0.03496 -0.01108 25 O -0.08277 0.03519 -0.04916 26 O 0.00345 0.18288 0.10461 27 O 0.63049 -0.49862 0.03222 28 O -0.62398 -0.49605 0.03588 29 O 0.00010 0.00620 -0.31529 30 O -0.00043 -0.00868 0.44078 31 O -0.45416 -0.00332 -0.66522 32 O 0.45393 -0.00324 -0.66549 33 O -0.00759 0.01857 -0.06770 34 O 0.01080 0.04108 0.51814 35 O 0.00732 -0.02275 -0.08699 36 O -0.00612 -0.02343 -0.08171 37 O -0.00707 -0.02638 -0.02498 38 O -0.00447 -0.06998 0.68654 39 O 0.02643 -0.05498 0.00683 40 O -0.03201 -0.05175 0.01907 41 O 0.00299 -0.09019 0.02990 42 O 0.22202 0.45950 0.08771 43 O -0.23558 0.49729 0.10279 44 O 0.00004 -0.01509 1.43673 45 O -0.00037 0.00834 1.40066 46 O -0.00011 0.00085 1.44425 47 Ru 0.00026 -0.00088 1.64547 48 Ru 0.00124 0.03333 -2.40186 49 Ru 0.00180 -0.04019 0.09315 50 Ru -0.00405 0.07088 -0.31694 51 Ru 0.00051 -0.05955 0.11705 52 Ru -0.00147 0.30655 -0.14869 53 Ti 0.00176 -0.39550 0.25341 54 Ru -0.00647 0.01913 0.00768 55 Ru 0.00010 -0.00126 1.63187 56 Ru 0.00109 -0.05354 -2.37628 57 Ru 0.00431 0.03805 0.29682 58 Ru -0.00313 -0.01446 -0.26022 59 Ru -0.00387 0.08489 0.01384 60 Ru -0.00791 0.03819 0.07086 61 Ru 0.00235 0.06177 0.32592 62 Ru 0.00016 0.00247 1.63932 63 Ru 0.00054 0.02812 -2.41126 64 Ru 0.00141 0.04833 0.32910 65 Ru -0.00388 -0.06121 -0.31971 66 Ru -0.00585 -0.02391 -0.05463 67 Ru -0.00433 -0.36713 -0.10416 68 Ru -0.00130 -0.08506 0.25295 69 O -0.01010 0.06686 0.07389 70 O -0.00797 -0.02527 0.08937 71 O 0.30795 -0.08238 0.09376 72 Ti 0.00722 -0.04411 -2.07520 73 Ti -0.00032 0.56412 0.12060 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199515 0.005776 20.143781 ( 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 -0.001598 -0.028172 23.389195 ( 0.0000, 0.0000, 0.0000) 9 O 3.203546 0.006374 22.664275 ( 0.0000, 0.0000, 0.0000) 10 O 1.237397 1.550978 21.421648 ( 0.0000, 0.0000, 0.0000) 11 O 5.162650 1.552909 21.419365 ( 0.0000, 0.0000, 0.0000) 12 O 0.003819 0.001145 25.964686 ( 0.0000, 0.0000, 0.0000) 13 O 4.490904 1.553535 24.706419 ( 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 3.200416 3.107656 20.169402 ( 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 0.000506 3.169357 23.403525 ( 0.0000, 0.0000, 0.0000) 23 O 3.200011 3.100105 22.554999 ( 0.0000, 0.0000, 0.0000) 24 O 1.238870 4.666125 21.414028 ( 0.0000, 0.0000, 0.0000) 25 O 5.164430 4.666675 21.415695 ( 0.0000, 0.0000, 0.0000) 26 O 0.002044 3.091344 25.794132 ( 0.0000, 0.0000, 0.0000) 27 O 4.403560 4.768181 24.824026 ( 0.0000, 0.0000, 0.0000) 28 O 1.993231 4.767529 24.819536 ( 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 3.199613 6.214968 20.159592 ( 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 0.001387 6.184878 23.400666 ( 0.0000, 0.0000, 0.0000) 38 O 3.201140 6.224439 22.711303 ( 0.0000, 0.0000, 0.0000) 39 O 1.248936 7.776355 21.418390 ( 0.0000, 0.0000, 0.0000) 40 O 5.151775 7.773976 21.416231 ( 0.0000, 0.0000, 0.0000) 41 O 0.002980 6.245075 25.806941 ( 0.0000, 0.0000, 0.0000) 42 O 4.437848 7.679388 24.763062 ( 0.0000, 0.0000, 0.0000) 43 O 1.959543 7.680147 24.752185 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001691 -0.001318 21.420937 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200445 1.525197 21.461485 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197713 0.005962 25.060823 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001407 1.501732 24.772671 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003236 3.111995 21.448787 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201914 4.665446 21.431031 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000498 4.672784 24.746209 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003676 6.221390 21.443078 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200857 7.798626 21.449856 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001118 7.816632 24.755477 ( 0.0000, 0.0000, 0.0000) 69 O 3.193856 3.059720 26.784260 ( 0.0000, 0.0000, 0.0000) 70 O 3.186853 -0.036857 26.706771 ( 0.0000, 0.0000, 0.0000) 71 O 1.906408 1.553328 24.697360 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198108 6.229423 24.706861 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197941 3.077157 25.148814 ( 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 21:39:25 -2.17 +inf -536.901838 3 1 iter: 2 21:40:26 -1.59 -2.16 -594.696856 36 1 iter: 3 21:41:26 -1.86 -1.31 -536.555326 34 1 iter: 4 21:42:27 -2.43 -2.25 -536.131913 4 1 iter: 5 21:43:27 -3.25 -2.64 -536.077191 3 1 iter: 6 21:44:28 -3.57 -2.89 -536.063693 3 1 iter: 7 21:45:28 -4.01 -3.31 -536.061426 2 1 iter: 8 21:46:28 -4.18 -3.35 -536.060872 3 1 iter: 9 21:47:29 -4.37 -3.20 -536.059097 2 1 iter: 10 21:48:29 -4.62 -3.49 -536.060223 2 1 iter: 11 21:49:29 -4.95 -3.53 -536.058930 2 1 iter: 12 21:50:30 -5.15 -3.61 -536.059113 3 1 iter: 13 21:51:30 -5.10 -3.63 -536.062525 3 1 iter: 14 21:52:31 -5.71 -3.41 -536.060809 2 1 iter: 15 21:53:31 -5.89 -3.52 -536.059960 2 1 iter: 16 21:54:32 -6.05 -3.69 -536.058818 2 1 iter: 17 21:55:32 -6.30 -4.07 -536.058670 2 1 iter: 18 21:56:33 -6.18 -4.15 -536.058236 2 1 iter: 19 21:57:28 -6.54 -4.00 -536.058853 2 1 iter: 20 21:58:26 -6.73 -4.21 -536.058447 2 1 iter: 21 21:59:26 -7.09 -4.27 -536.058710 2 1 iter: 22 22:00:26 -7.25 -4.48 -536.058617 2 1 iter: 23 22:01:27 -7.39 -4.46 -536.058603 2 1 iter: 24 22:02:27 -7.52 -4.65 -536.058724 2 1 Converged after 24 iterations. Dipole moment: (-61.226634, -43.626235, -0.649437) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.184773 Potential: -591.964822 External: +0.000000 XC: -397.329522 Entropy (-ST): -1.731646 Local: +24.916671 -------------------------- Free energy: -536.924547 Extrapolated: -536.058724 Dipole-layer corrected work functions: 5.684916, 7.655253 eV Fermi level: -6.67008 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.75265 0.46362 0 335 -6.69317 0.37164 0 336 -6.67957 0.34913 0 337 -6.61749 0.24764 1 334 -6.74610 0.45426 1 335 -6.70778 0.39543 1 336 -6.67974 0.34941 1 337 -6.66439 0.32384 Gap: 0.015 eV Transition (v -> c): (s=0, k=0, n=336, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00060 0.01787 -0.34128 1 O -0.00051 -0.00385 0.49275 2 O -0.45018 -0.00200 -0.65503 3 O 0.44979 -0.00212 -0.65524 4 O -0.00217 -0.01749 0.22876 5 O 0.00660 -0.03177 0.39423 6 O -0.02739 0.01938 -0.05479 7 O 0.02906 0.02054 -0.04852 8 O 0.01061 -0.15226 0.13401 9 O -0.00382 -0.01187 -0.30608 10 O -0.06935 0.02527 0.03776 11 O 0.07373 0.02093 0.03915 12 O 0.01653 -0.04846 -0.23412 13 O -0.32931 -0.10625 0.06909 14 O 0.00028 -0.02322 -0.32213 15 O -0.00132 -0.00293 0.50603 16 O -0.45389 0.00609 -0.65743 17 O 0.45366 0.00611 -0.65764 18 O 0.00167 -0.04701 0.01537 19 O 0.00952 0.00188 0.47812 20 O -0.02946 0.00177 -0.06878 21 O 0.03043 0.00136 -0.06413 22 O 0.00274 0.15579 0.00788 23 O -0.00413 0.05960 0.01372 24 O 0.05254 0.03987 -0.00780 25 O -0.08214 0.03986 -0.04715 26 O 0.00269 0.17825 0.12081 27 O 0.64688 -0.54682 0.01768 28 O -0.63725 -0.55097 0.01608 29 O 0.00010 0.00644 -0.31545 30 O -0.00037 -0.00776 0.43851 31 O -0.45364 -0.00419 -0.66490 32 O 0.45343 -0.00410 -0.66517 33 O -0.00856 0.02295 -0.07604 34 O 0.01065 0.04105 0.51963 35 O 0.00608 -0.02080 -0.08480 36 O -0.00491 -0.02140 -0.07976 37 O -0.00625 -0.01303 -0.01816 38 O 0.00688 -0.08465 0.50508 39 O 0.01825 -0.06303 0.01196 40 O -0.02303 -0.05969 0.02344 41 O 0.00490 -0.08819 0.04440 42 O 0.22224 0.52957 0.08481 43 O -0.22330 0.56513 0.09224 44 O 0.00005 -0.01541 1.43472 45 O -0.00038 0.00997 1.40355 46 O -0.00011 0.00028 1.44958 47 Ru 0.00025 -0.00091 1.64418 48 Ru 0.00125 0.02831 -2.39598 49 Ru 0.00173 -0.05137 0.10683 50 Ru -0.00399 0.06756 -0.31108 51 Ru 0.00066 -0.06285 0.12575 52 Ru -0.00090 0.30816 -0.14728 53 Ti 0.00235 -0.38979 0.21243 54 Ru -0.00609 0.01687 -0.00528 55 Ru 0.00010 -0.00080 1.63137 56 Ru 0.00108 -0.05713 -2.37791 57 Ru 0.00452 0.05253 0.29046 58 Ru -0.00310 -0.01645 -0.26022 59 Ru -0.00392 0.08806 0.02045 60 Ru -0.00866 0.02112 0.04741 61 Ru 0.00246 0.05428 0.33336 62 Ru 0.00016 0.00210 1.63960 63 Ru 0.00049 0.03577 -2.40912 64 Ru 0.00121 0.04085 0.31883 65 Ru -0.00374 -0.05607 -0.31671 66 Ru -0.00600 -0.02652 -0.04977 67 Ru -0.00408 -0.33947 -0.11338 68 Ru -0.00019 -0.06950 0.26683 69 O -0.00929 0.05071 0.07878 70 O -0.00963 -0.00516 0.09557 71 O 0.33028 -0.10722 0.09760 72 Ti 0.00336 -0.13557 -1.82849 73 Ti -0.00090 0.59499 0.11357 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199459 0.005755 20.147021 ( 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 -0.001472 -0.031003 23.391582 ( 0.0000, 0.0000, 0.0000) 9 O 3.203459 0.006392 22.654462 ( 0.0000, 0.0000, 0.0000) 10 O 1.236376 1.551296 21.422118 ( 0.0000, 0.0000, 0.0000) 11 O 5.163729 1.553203 21.419889 ( 0.0000, 0.0000, 0.0000) 12 O 0.004074 0.000700 25.961555 ( 0.0000, 0.0000, 0.0000) 13 O 4.491296 1.555232 24.706914 ( 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 3.200437 3.107041 20.169699 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000559 3.172912 23.403325 ( 0.0000, 0.0000, 0.0000) 23 O 3.199925 3.100619 22.555325 ( 0.0000, 0.0000, 0.0000) 24 O 1.239782 4.666698 21.413967 ( 0.0000, 0.0000, 0.0000) 25 O 5.163036 4.667254 21.415078 ( 0.0000, 0.0000, 0.0000) 26 O 0.002092 3.093735 25.795765 ( 0.0000, 0.0000, 0.0000) 27 O 4.405220 4.769026 24.827177 ( 0.0000, 0.0000, 0.0000) 28 O 1.991759 4.768245 24.822854 ( 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 3.199459 6.215155 20.158361 ( 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 0.001280 6.183970 23.400112 ( 0.0000, 0.0000, 0.0000) 38 O 3.201175 6.223290 22.723311 ( 0.0000, 0.0000, 0.0000) 39 O 1.249339 7.775507 21.418540 ( 0.0000, 0.0000, 0.0000) 40 O 5.151281 7.773150 21.416555 ( 0.0000, 0.0000, 0.0000) 41 O 0.003124 6.243794 25.808705 ( 0.0000, 0.0000, 0.0000) 42 O 4.439498 7.675848 24.766865 ( 0.0000, 0.0000, 0.0000) 43 O 1.957928 7.677288 24.756030 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001698 -0.002100 21.422874 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200431 1.528829 21.460022 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197682 0.003214 25.066452 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001397 1.503968 24.773663 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003145 3.113214 21.449221 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201753 4.665267 21.430683 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000548 4.673404 24.749064 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003541 6.221068 21.442576 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200790 7.794826 21.447954 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001079 7.813602 24.758173 ( 0.0000, 0.0000, 0.0000) 69 O 3.193718 3.062927 26.785731 ( 0.0000, 0.0000, 0.0000) 70 O 3.186746 -0.038937 26.710876 ( 0.0000, 0.0000, 0.0000) 71 O 1.906037 1.554996 24.698241 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198197 6.228441 24.666873 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197959 3.079679 25.150559 ( 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 22:04:43 -2.17 +inf -536.229452 3 1 iter: 2 22:05:43 -2.51 -2.67 -541.749362 4 1 iter: 3 22:06:43 -2.79 -1.72 -536.264651 4 1 iter: 4 22:07:43 -3.36 -2.55 -536.150269 3 1 iter: 5 22:08:44 -4.10 -3.17 -536.144223 3 1 iter: 6 22:09:44 -4.43 -3.43 -536.144575 2 1 iter: 7 22:10:44 -4.63 -3.40 -536.141923 3 1 iter: 8 22:11:44 -4.72 -3.34 -536.141278 3 1 iter: 9 22:12:44 -4.95 -3.65 -536.141022 2 1 iter: 10 22:13:44 -4.92 -3.70 -536.142520 3 1 iter: 11 22:14:45 -5.26 -3.68 -536.141257 3 1 iter: 12 22:15:45 -5.61 -3.82 -536.140809 3 1 iter: 13 22:16:45 -5.87 -3.88 -536.142250 2 1 iter: 14 22:17:45 -6.20 -3.73 -536.141058 2 1 iter: 15 22:18:46 -6.29 -4.21 -536.140919 2 1 iter: 16 22:19:41 -6.75 -4.30 -536.141071 2 1 iter: 17 22:20:39 -6.62 -4.36 -536.140762 2 1 iter: 18 22:21:40 -6.79 -4.31 -536.140861 2 1 iter: 19 22:22:40 -6.73 -4.37 -536.141639 2 1 iter: 20 22:23:41 -6.82 -3.97 -536.140873 2 1 iter: 21 22:24:41 -7.13 -4.60 -536.141016 2 1 iter: 22 22:25:42 -7.04 -4.72 -536.140997 2 1 iter: 23 22:26:42 -7.77 -4.92 -536.140954 2 1 Converged after 23 iterations. Dipole moment: (-61.249763, -42.991645, -0.657380) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.463499 Potential: -593.057048 External: +0.000000 XC: -397.589194 Entropy (-ST): -1.734308 Local: +24.908943 -------------------------- Free energy: -537.008108 Extrapolated: -536.140954 Dipole-layer corrected work functions: 5.684683, 7.679118 eV Fermi level: -6.68190 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76194 0.46003 0 335 -6.70424 0.37041 0 336 -6.69030 0.34732 0 337 -6.62796 0.24555 1 334 -6.75738 0.45348 1 335 -6.71936 0.39505 1 336 -6.69127 0.34894 1 337 -6.67631 0.32402 Gap: 0.014 eV Transition (v -> c): (s=0, k=0, n=336, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00059 0.01946 -0.34117 1 O -0.00046 0.00046 0.49609 2 O -0.45018 -0.00184 -0.65416 3 O 0.44980 -0.00196 -0.65437 4 O -0.00458 -0.02293 0.24410 5 O 0.00643 -0.03444 0.40508 6 O -0.03160 0.01644 -0.05009 7 O 0.03323 0.01763 -0.04396 8 O 0.00892 -0.11898 0.12884 9 O -0.02711 -0.02222 -0.25775 10 O -0.06922 0.02609 0.04095 11 O 0.07522 0.02192 0.04265 12 O 0.00733 -0.04989 -0.21508 13 O -0.34715 -0.14141 0.07596 14 O 0.00028 -0.02482 -0.32284 15 O -0.00137 -0.00638 0.50809 16 O -0.45386 0.00641 -0.65826 17 O 0.45363 0.00644 -0.65846 18 O 0.00110 -0.03873 0.00037 19 O 0.00945 0.00508 0.47985 20 O -0.02707 0.00212 -0.06959 21 O 0.02797 0.00158 -0.06497 22 O 0.00144 0.10467 0.01718 23 O -0.00335 0.07679 0.03057 24 O 0.04921 0.04073 -0.00613 25 O -0.07586 0.04010 -0.04399 26 O 0.00126 0.16365 0.13518 27 O 0.63041 -0.57104 -0.03270 28 O -0.62031 -0.57667 -0.02814 29 O 0.00010 0.00680 -0.31569 30 O -0.00030 -0.00674 0.43763 31 O -0.45339 -0.00472 -0.66481 32 O 0.45319 -0.00463 -0.66506 33 O -0.00874 0.02070 -0.09215 34 O 0.01048 0.04084 0.51937 35 O 0.00352 -0.01847 -0.08302 36 O -0.00240 -0.01897 -0.07825 37 O -0.00522 -0.00162 -0.00934 38 O 0.00226 -0.09664 0.12922 39 O 0.00672 -0.06521 0.01375 40 O -0.01108 -0.06107 0.02356 41 O 0.00802 -0.08839 0.06959 42 O 0.20019 0.59887 0.03961 43 O -0.19771 0.60741 0.05508 44 O 0.00005 -0.01526 1.43196 45 O -0.00038 0.01087 1.40594 46 O -0.00011 0.00001 1.45409 47 Ru 0.00023 -0.00064 1.64493 48 Ru 0.00124 0.02334 -2.39061 49 Ru 0.00156 -0.06318 0.12184 50 Ru -0.00391 0.06338 -0.30692 51 Ru 0.00114 -0.06552 0.13151 52 Ru -0.00055 0.29870 -0.15394 53 Ti 0.00275 -0.37419 0.18217 54 Ru -0.00554 0.01841 -0.02636 55 Ru 0.00010 -0.00079 1.63281 56 Ru 0.00105 -0.06050 -2.37946 57 Ru 0.00473 0.06584 0.28027 58 Ru -0.00308 -0.01846 -0.26253 59 Ru -0.00394 0.08937 0.02224 60 Ru -0.00916 -0.01177 0.00501 61 Ru 0.00240 0.04777 0.32259 62 Ru 0.00016 0.00189 1.64184 63 Ru 0.00045 0.04308 -2.40675 64 Ru 0.00094 0.03451 0.30543 65 Ru -0.00357 -0.04995 -0.31518 66 Ru -0.00635 -0.02755 -0.04656 67 Ru -0.00363 -0.28797 -0.14070 68 Ru 0.00110 -0.05969 0.26203 69 O -0.00756 0.03223 0.08294 70 O -0.00887 0.00816 0.10154 71 O 0.34884 -0.13370 0.10426 72 Ti 0.00045 -0.17706 -1.36540 73 Ti -0.00095 0.60480 0.10562 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199351 0.005634 20.151205 ( 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 -0.001336 -0.033885 23.394433 ( 0.0000, 0.0000, 0.0000) 9 O 3.202921 0.006240 22.643975 ( 0.0000, 0.0000, 0.0000) 10 O 1.235120 1.551703 21.422761 ( 0.0000, 0.0000, 0.0000) 11 O 5.165082 1.553579 21.420599 ( 0.0000, 0.0000, 0.0000) 12 O 0.004214 0.000082 25.957941 ( 0.0000, 0.0000, 0.0000) 13 O 4.490779 1.556356 24.707680 ( 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 3.200454 3.106422 20.169796 ( 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 0.000600 3.176270 23.403272 ( 0.0000, 0.0000, 0.0000) 23 O 3.199837 3.101571 22.555981 ( 0.0000, 0.0000, 0.0000) 24 O 1.240834 4.667411 21.413905 ( 0.0000, 0.0000, 0.0000) 25 O 5.161448 4.667962 21.414365 ( 0.0000, 0.0000, 0.0000) 26 O 0.002124 3.096523 25.798002 ( 0.0000, 0.0000, 0.0000) 27 O 4.408017 4.768791 24.829852 ( 0.0000, 0.0000, 0.0000) 28 O 1.989204 4.767835 24.825832 ( 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 3.199270 6.215339 20.156641 ( 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 0.001167 6.183075 23.399585 ( 0.0000, 0.0000, 0.0000) 38 O 3.201148 6.221646 22.731129 ( 0.0000, 0.0000, 0.0000) 39 O 1.249626 7.774431 21.418752 ( 0.0000, 0.0000, 0.0000) 40 O 5.150889 7.772117 21.416951 ( 0.0000, 0.0000, 0.0000) 41 O 0.003352 6.242159 25.811130 ( 0.0000, 0.0000, 0.0000) 42 O 4.441283 7.673760 24.770550 ( 0.0000, 0.0000, 0.0000) 43 O 1.956240 7.675532 24.759913 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001715 -0.003116 21.425337 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200418 1.533246 21.457971 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197659 -0.000371 25.072736 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001385 1.506509 24.774471 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003036 3.114748 21.449745 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201549 4.664578 21.429681 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000608 4.674171 24.752684 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003374 6.220648 21.441981 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200717 7.790838 21.445092 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001058 7.810179 24.761564 ( 0.0000, 0.0000, 0.0000) 69 O 3.193583 3.066319 26.787556 ( 0.0000, 0.0000, 0.0000) 70 O 3.186644 -0.041099 26.715625 ( 0.0000, 0.0000, 0.0000) 71 O 1.906575 1.556247 24.699516 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198254 6.226438 24.626924 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197981 3.083729 25.152620 ( 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 22:28:58 -2.14 +inf -536.365722 3 1 iter: 2 22:29:58 -2.26 -2.53 -548.101011 4 1 iter: 3 22:30:58 -2.55 -1.60 -536.362396 4 1 iter: 4 22:31:59 -3.07 -2.45 -536.218811 4 1 iter: 5 22:32:59 -3.76 -3.00 -536.208252 3 1 iter: 6 22:33:59 -4.16 -3.36 -536.210088 2 1 iter: 7 22:34:59 -4.66 -3.33 -536.206669 3 1 iter: 8 22:36:00 -4.68 -3.27 -536.204908 2 1 iter: 9 22:37:00 -4.98 -3.47 -536.205724 2 1 iter: 10 22:38:00 -5.16 -3.60 -536.205649 3 1 iter: 11 22:39:01 -5.19 -3.72 -536.204361 3 1 iter: 12 22:40:01 -5.26 -3.76 -536.206589 2 1 iter: 13 22:41:02 -5.72 -3.69 -536.205427 2 1 iter: 14 22:42:02 -6.20 -4.12 -536.205380 2 1 iter: 15 22:43:03 -6.42 -4.09 -536.205316 2 1 iter: 16 22:43:58 -6.57 -4.28 -536.205403 2 1 iter: 17 22:44:56 -6.68 -4.28 -536.205037 2 1 iter: 18 22:45:56 -6.99 -4.22 -536.205374 2 1 iter: 19 22:46:57 -7.04 -4.42 -536.205236 2 1 iter: 20 22:47:57 -6.99 -4.60 -536.205410 2 1 iter: 21 22:48:57 -7.15 -4.59 -536.205196 2 1 iter: 22 22:49:58 -7.48 -4.72 -536.205297 2 1 Converged after 22 iterations. Dipole moment: (-61.269623, -42.246898, -0.664395) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.736774 Potential: -594.124109 External: +0.000000 XC: -397.855464 Entropy (-ST): -1.737745 Local: +24.906375 -------------------------- Free energy: -537.074170 Extrapolated: -536.205297 Dipole-layer corrected work functions: 5.684658, 7.700375 eV Fermi level: -6.69252 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76917 0.45518 0 335 -6.71371 0.36853 0 336 -6.70065 0.34688 0 337 -6.63745 0.24381 1 334 -6.76662 0.45148 1 335 -6.72937 0.39407 1 336 -6.70121 0.34782 1 337 -6.68708 0.32427 Gap: 0.013 eV Transition (v -> c): (s=0, k=0, n=336, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00057 0.02070 -0.34074 1 O -0.00037 0.00413 0.50026 2 O -0.45007 -0.00166 -0.65372 3 O 0.44970 -0.00179 -0.65391 4 O -0.00787 -0.03451 0.23814 5 O 0.00628 -0.03748 0.41845 6 O -0.03551 0.01290 -0.04433 7 O 0.03710 0.01411 -0.03843 8 O 0.00740 -0.08210 0.12132 9 O -0.01475 -0.01921 -0.28120 10 O -0.06905 0.02912 0.04615 11 O 0.07494 0.02439 0.04886 12 O -0.00396 -0.04744 -0.18946 13 O -0.33399 -0.15791 0.07908 14 O 0.00027 -0.02601 -0.32322 15 O -0.00138 -0.00901 0.51040 16 O -0.45344 0.00704 -0.65932 17 O 0.45321 0.00707 -0.65952 18 O 0.00012 -0.03049 -0.01650 19 O 0.00939 0.00961 0.48305 20 O -0.02419 0.00245 -0.07003 21 O 0.02509 0.00177 -0.06544 22 O 0.00047 0.05817 0.02585 23 O -0.00241 0.08620 0.04642 24 O 0.04561 0.04181 -0.00478 25 O -0.06746 0.03939 -0.03864 26 O 0.00102 0.14439 0.14521 27 O 0.56680 -0.55536 -0.07365 28 O -0.55899 -0.55583 -0.06255 29 O 0.00010 0.00715 -0.31636 30 O -0.00020 -0.00577 0.43600 31 O -0.45285 -0.00555 -0.66496 32 O 0.45267 -0.00547 -0.66519 33 O -0.00830 0.01971 -0.09793 34 O 0.01028 0.04009 0.51959 35 O 0.00067 -0.01552 -0.08050 36 O 0.00039 -0.01590 -0.07613 37 O -0.00392 0.00817 -0.00003 38 O 0.00177 -0.08388 -0.23521 39 O -0.00657 -0.07040 0.01499 40 O 0.00107 -0.06471 0.02325 41 O 0.01159 -0.08990 0.10537 42 O 0.15390 0.61978 -0.00650 43 O -0.15344 0.61069 0.02035 44 O 0.00003 -0.01540 1.42756 45 O -0.00036 0.01180 1.40674 46 O -0.00009 0.00005 1.45592 47 Ru 0.00021 -0.00103 1.64370 48 Ru 0.00120 0.01863 -2.38587 49 Ru 0.00125 -0.07425 0.14053 50 Ru -0.00378 0.05870 -0.30040 51 Ru 0.00190 -0.05981 0.13553 52 Ru -0.00032 0.25614 -0.13862 53 Ti 0.00298 -0.33066 0.14507 54 Ru -0.00510 0.02113 -0.04361 55 Ru 0.00011 -0.00014 1.63244 56 Ru 0.00099 -0.06226 -2.38239 57 Ru 0.00483 0.07737 0.26506 58 Ru -0.00307 -0.02025 -0.26454 59 Ru -0.00348 0.08079 0.02756 60 Ru -0.00931 -0.04823 -0.05738 61 Ru 0.00242 0.02892 0.29736 62 Ru 0.00016 0.00170 1.64219 63 Ru 0.00041 0.04853 -2.40531 64 Ru 0.00053 0.02836 0.28449 65 Ru -0.00335 -0.04362 -0.31246 66 Ru -0.00613 -0.02953 -0.03530 67 Ru -0.00394 -0.20132 -0.17078 68 Ru 0.00150 -0.04322 0.24674 69 O -0.00320 0.02224 0.09497 70 O -0.00678 0.01587 0.11756 71 O 0.33754 -0.14669 0.10865 72 Ti -0.00061 -0.14509 -0.82688 73 Ti -0.00034 0.57778 0.09191 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199145 0.005218 20.156571 ( 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 -0.001172 -0.036908 23.398037 ( 0.0000, 0.0000, 0.0000) 9 O 3.202438 0.006091 22.630851 ( 0.0000, 0.0000, 0.0000) 10 O 1.233452 1.552308 21.423733 ( 0.0000, 0.0000, 0.0000) 11 O 5.166873 1.554126 21.421676 ( 0.0000, 0.0000, 0.0000) 12 O 0.004159 -0.000763 25.953521 ( 0.0000, 0.0000, 0.0000) 13 O 4.489143 1.556858 24.708845 ( 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 3.200456 3.105747 20.169573 ( 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 0.000633 3.179564 23.403434 ( 0.0000, 0.0000, 0.0000) 23 O 3.199743 3.103071 22.557112 ( 0.0000, 0.0000, 0.0000) 24 O 1.242135 4.668372 21.413831 ( 0.0000, 0.0000, 0.0000) 25 O 5.159546 4.668881 21.413509 ( 0.0000, 0.0000, 0.0000) 26 O 0.002158 3.099975 25.801156 ( 0.0000, 0.0000, 0.0000) 27 O 4.412285 4.767097 24.831983 ( 0.0000, 0.0000, 0.0000) 28 O 1.985207 4.766028 24.828469 ( 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 3.199035 6.215566 20.154337 ( 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 0.001045 6.182167 23.399094 ( 0.0000, 0.0000, 0.0000) 38 O 3.201119 6.219692 22.733444 ( 0.0000, 0.0000, 0.0000) 39 O 1.249722 7.772897 21.419055 ( 0.0000, 0.0000, 0.0000) 40 O 5.150628 7.770675 21.417466 ( 0.0000, 0.0000, 0.0000) 41 O 0.003716 6.239891 25.814765 ( 0.0000, 0.0000, 0.0000) 42 O 4.443029 7.673548 24.774077 ( 0.0000, 0.0000, 0.0000) 43 O 1.954574 7.675354 24.763942 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001752 -0.004371 21.428659 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200405 1.538464 21.455345 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197649 -0.005044 25.080017 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001361 1.509501 24.775065 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002907 3.116632 21.450488 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201281 4.663101 21.427379 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000685 4.674956 24.757495 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003166 6.220037 21.441359 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200613 7.786929 21.440661 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001044 7.806285 24.766044 ( 0.0000, 0.0000, 0.0000) 69 O 3.193498 3.070159 26.790126 ( 0.0000, 0.0000, 0.0000) 70 O 3.186566 -0.043466 26.721559 ( 0.0000, 0.0000, 0.0000) 71 O 1.908254 1.556993 24.701426 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198306 6.224265 24.586983 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198021 3.089959 25.155138 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:52:13 -2.09 +inf -536.323625 3 1 iter: 2 22:53:13 -2.54 -2.71 -540.706210 4 1 iter: 3 22:54:14 -2.85 -1.76 -536.327300 4 1 iter: 4 22:55:14 -3.40 -2.65 -536.264377 3 1 iter: 5 22:56:14 -4.09 -3.14 -536.259018 3 1 iter: 6 22:57:14 -4.42 -3.31 -536.256785 2 1 iter: 7 22:58:14 -4.58 -3.44 -536.253953 3 1 iter: 8 22:59:14 -4.91 -3.41 -536.260831 3 1 iter: 9 23:00:15 -5.05 -3.24 -536.254114 2 1 iter: 10 23:01:10 -5.08 -3.39 -536.254803 3 1 iter: 11 23:02:07 -5.23 -3.56 -536.254101 3 1 iter: 12 23:03:08 -5.35 -3.71 -536.254688 2 1 iter: 13 23:04:08 -5.58 -3.91 -536.254130 2 1 iter: 14 23:05:08 -5.83 -4.09 -536.255453 2 1 iter: 15 23:06:08 -6.14 -3.80 -536.254182 2 1 iter: 16 23:07:08 -6.27 -4.01 -536.254612 2 1 iter: 17 23:08:09 -6.64 -4.03 -536.254382 2 1 iter: 18 23:09:09 -6.85 -4.31 -536.254626 2 1 iter: 19 23:10:09 -6.85 -4.18 -536.254246 2 1 iter: 20 23:11:09 -7.01 -4.43 -536.254483 2 1 iter: 21 23:12:10 -6.93 -4.37 -536.254261 2 1 iter: 22 23:13:10 -6.84 -4.55 -536.254319 2 1 iter: 23 23:14:10 -6.97 -4.43 -536.254119 2 1 iter: 24 23:15:11 -7.15 -4.38 -536.254377 2 1 iter: 25 23:16:12 -7.56 -4.71 -536.254213 2 1 Converged after 25 iterations. Dipole moment: (-61.286599, -41.352557, -0.670267) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.002795 Potential: -595.164779 External: +0.000000 XC: -398.123279 Entropy (-ST): -1.742736 Local: +24.902418 -------------------------- Free energy: -537.125581 Extrapolated: -536.254213 Dipole-layer corrected work functions: 5.684888, 7.718419 eV Fermi level: -6.70165 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77416 0.44914 0 335 -6.72131 0.36599 0 336 -6.71077 0.34852 0 337 -6.64536 0.24191 1 334 -6.77378 0.44859 1 335 -6.73745 0.39236 1 336 -6.70959 0.34655 1 337 -6.69613 0.32413 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00053 0.02180 -0.34021 1 O -0.00023 0.00754 0.50463 2 O -0.45068 -0.00130 -0.65326 3 O 0.45032 -0.00144 -0.65342 4 O -0.00632 -0.04278 0.17452 5 O 0.00611 -0.04058 0.43539 6 O -0.03967 0.00863 -0.03831 7 O 0.04114 0.00992 -0.03278 8 O 0.00509 -0.03738 0.10560 9 O -0.00181 -0.03923 -0.28164 10 O -0.06736 0.03274 0.05448 11 O 0.07186 0.02708 0.05826 12 O -0.01615 -0.04185 -0.14116 13 O -0.29000 -0.15769 0.07913 14 O 0.00027 -0.02697 -0.32409 15 O -0.00139 -0.01117 0.51168 16 O -0.45362 0.00740 -0.66032 17 O 0.45339 0.00746 -0.66050 18 O -0.00176 -0.02438 -0.03919 19 O 0.00935 0.01527 0.48804 20 O -0.02119 0.00269 -0.07103 21 O 0.02205 0.00183 -0.06651 22 O 0.00078 0.01950 0.03278 23 O -0.00083 0.08563 0.05878 24 O 0.03979 0.04019 -0.00680 25 O -0.05342 0.03392 -0.03213 26 O 0.00287 0.12106 0.16420 27 O 0.44690 -0.49522 -0.10722 28 O -0.43411 -0.48797 -0.10092 29 O 0.00010 0.00747 -0.31771 30 O -0.00009 -0.00509 0.43200 31 O -0.45301 -0.00630 -0.66498 32 O 0.45286 -0.00624 -0.66518 33 O -0.00675 0.02020 -0.10495 34 O 0.01003 0.03863 0.51988 35 O -0.00301 -0.01185 -0.07773 36 O 0.00396 -0.01213 -0.07390 37 O -0.00267 0.01963 0.01326 38 O 0.00064 -0.08070 -0.57294 39 O -0.02309 -0.07426 0.01334 40 O 0.01612 -0.06612 0.01971 41 O 0.01638 -0.08460 0.15060 42 O 0.07894 0.58067 -0.05087 43 O -0.08480 0.57068 -0.01796 44 O 0.00001 -0.01483 1.42286 45 O -0.00032 0.01209 1.40709 46 O -0.00007 0.00010 1.45695 47 Ru 0.00019 -0.00116 1.64351 48 Ru 0.00113 0.01402 -2.38358 49 Ru 0.00070 -0.08392 0.15914 50 Ru -0.00360 0.05295 -0.29328 51 Ru 0.00215 -0.04589 0.13627 52 Ru -0.00022 0.18858 -0.11361 53 Ti 0.00275 -0.25492 0.10719 54 Ru -0.00457 0.02543 -0.06161 55 Ru 0.00012 0.00046 1.63336 56 Ru 0.00091 -0.06319 -2.38752 57 Ru 0.00494 0.08620 0.24172 58 Ru -0.00305 -0.02233 -0.26835 59 Ru -0.00293 0.06233 0.03374 60 Ru -0.00877 -0.08755 -0.13243 61 Ru 0.00246 0.00235 0.24946 62 Ru 0.00017 0.00130 1.64375 63 Ru 0.00036 0.05317 -2.40493 64 Ru 0.00004 0.02296 0.25532 65 Ru -0.00306 -0.03597 -0.30998 66 Ru -0.00595 -0.03090 -0.01664 67 Ru -0.00445 -0.08661 -0.20842 68 Ru 0.00131 -0.02006 0.21160 69 O 0.00506 0.01478 0.10196 70 O -0.00375 0.01401 0.13142 71 O 0.29651 -0.14884 0.10809 72 Ti 0.00098 -0.10669 -0.23437 73 Ti 0.00044 0.51007 0.08153 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198879 0.004318 20.162964 ( 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 -0.000966 -0.040117 23.402934 ( 0.0000, 0.0000, 0.0000) 9 O 3.202038 0.005349 22.613350 ( 0.0000, 0.0000, 0.0000) 10 O 1.230997 1.553321 21.425431 ( 0.0000, 0.0000, 0.0000) 11 O 5.169478 1.555013 21.423545 ( 0.0000, 0.0000, 0.0000) 12 O 0.003742 -0.002005 25.947941 ( 0.0000, 0.0000, 0.0000) 13 O 4.485692 1.556381 24.710764 ( 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 3.200412 3.104871 20.168634 ( 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 0.000685 3.183030 23.403973 ( 0.0000, 0.0000, 0.0000) 23 O 3.199653 3.105420 22.559048 ( 0.0000, 0.0000, 0.0000) 24 O 1.243888 4.669766 21.413640 ( 0.0000, 0.0000, 0.0000) 25 O 5.157124 4.670112 21.412365 ( 0.0000, 0.0000, 0.0000) 26 O 0.002249 3.104721 25.806361 ( 0.0000, 0.0000, 0.0000) 27 O 4.418801 4.762887 24.833198 ( 0.0000, 0.0000, 0.0000) 28 O 1.979205 4.761876 24.830269 ( 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 3.198733 6.215943 20.150829 ( 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 0.000898 6.181301 23.398769 ( 0.0000, 0.0000, 0.0000) 38 O 3.201074 6.216825 22.726558 ( 0.0000, 0.0000, 0.0000) 39 O 1.249402 7.770488 21.419470 ( 0.0000, 0.0000, 0.0000) 40 O 5.150667 7.768474 21.418147 ( 0.0000, 0.0000, 0.0000) 41 O 0.004361 6.236551 25.820872 ( 0.0000, 0.0000, 0.0000) 42 O 4.444308 7.676332 24.777325 ( 0.0000, 0.0000, 0.0000) 43 O 1.953240 7.678057 24.768135 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001814 -0.005938 21.433608 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200387 1.544903 21.451721 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197656 -0.011411 25.089204 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001309 1.513313 24.775180 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002741 3.119017 21.451676 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200904 4.660132 21.422462 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000797 4.675633 24.764340 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002877 6.219062 21.440807 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200447 7.783467 21.433065 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001032 7.801701 24.772352 ( 0.0000, 0.0000, 0.0000) 69 O 3.193587 3.074833 26.794011 ( 0.0000, 0.0000, 0.0000) 70 O 3.186538 -0.046364 26.729647 ( 0.0000, 0.0000, 0.0000) 71 O 1.911822 1.556839 24.704500 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198413 6.221692 24.547066 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198095 3.100030 25.158681 ( 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 23:18:27 -1.96 +inf -536.571990 3 1 iter: 2 23:19:27 -1.97 -2.38 -560.679043 36 1 iter: 3 23:20:19 -2.28 -1.48 -536.478048 4 1 iter: 4 23:21:15 -2.75 -2.45 -536.314758 4 1 iter: 5 23:22:09 -3.55 -2.94 -536.296467 3 1 iter: 6 23:23:02 -3.88 -3.25 -536.301587 3 1 iter: 7 23:24:00 -4.46 -3.16 -536.294249 3 1 iter: 8 23:25:02 -4.57 -3.22 -536.292835 2 1 iter: 9 23:26:04 -4.85 -3.22 -536.293474 2 1 iter: 10 23:27:07 -5.07 -3.50 -536.292736 3 1 iter: 11 23:28:09 -5.22 -3.48 -536.291434 3 1 iter: 12 23:29:12 -5.08 -3.41 -536.292218 3 1 iter: 13 23:30:14 -5.34 -3.80 -536.293594 2 1 iter: 14 23:31:17 -5.73 -3.74 -536.292332 2 1 iter: 15 23:32:20 -5.98 -4.02 -536.292486 2 1 iter: 16 23:33:22 -6.08 -4.13 -536.293129 2 1 iter: 17 23:34:25 -6.44 -4.01 -536.292306 2 1 iter: 18 23:35:27 -6.77 -4.17 -536.292581 2 1 iter: 19 23:36:30 -7.03 -4.29 -536.292765 2 1 iter: 20 23:37:33 -6.99 -4.23 -536.292777 2 1 iter: 21 23:38:35 -6.79 -4.31 -536.292445 2 1 iter: 22 23:39:38 -6.95 -4.45 -536.292685 2 1 iter: 23 23:40:40 -7.21 -4.60 -536.292576 2 1 iter: 24 23:41:43 -7.42 -4.69 -536.292524 2 1 Converged after 24 iterations. Dipole moment: (-61.301995, -40.155997, -0.675172) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.318644 Potential: -596.256709 External: +0.000000 XC: -398.376681 Entropy (-ST): -1.749383 Local: +24.896913 -------------------------- Free energy: -537.167216 Extrapolated: -536.292524 Dipole-layer corrected work functions: 5.685596, 7.734008 eV Fermi level: -6.70980 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77661 0.44071 0 335 -6.72819 0.36390 0 336 -6.72036 0.35091 0 337 -6.65245 0.24028 1 334 -6.77851 0.44354 1 335 -6.74436 0.39036 1 336 -6.71653 0.34454 1 337 -6.70420 0.32400 Gap: 0.012 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00048 0.02267 -0.34022 1 O -0.00005 0.01031 0.50681 2 O -0.45107 -0.00081 -0.65378 3 O 0.45074 -0.00095 -0.65391 4 O 0.00225 -0.01472 0.01683 5 O 0.00592 -0.04390 0.46756 6 O -0.04384 0.00295 -0.03206 7 O 0.04513 0.00436 -0.02711 8 O 0.00176 -0.00074 0.09403 9 O -0.00368 -0.03864 -0.17432 10 O -0.05471 0.03395 0.06375 11 O 0.05541 0.02717 0.06748 12 O -0.02114 -0.02537 -0.08373 13 O -0.19179 -0.13294 0.07363 14 O 0.00027 -0.02790 -0.32567 15 O -0.00138 -0.01242 0.51036 16 O -0.45341 0.00755 -0.66236 17 O 0.45318 0.00763 -0.66252 18 O -0.00528 -0.02166 -0.08324 19 O 0.00931 0.02290 0.49863 20 O -0.01770 0.00286 -0.07228 21 O 0.01848 0.00176 -0.06787 22 O 0.00110 -0.00755 0.04366 23 O 0.00160 0.06584 0.06922 24 O 0.02913 0.03048 -0.01619 25 O -0.03240 0.02159 -0.02612 26 O 0.00142 0.05744 0.16772 27 O 0.23368 -0.36809 -0.14247 28 O -0.22839 -0.36061 -0.13996 29 O 0.00010 0.00801 -0.31973 30 O 0.00004 -0.00463 0.42431 31 O -0.45294 -0.00696 -0.66580 32 O 0.45282 -0.00690 -0.66595 33 O -0.00346 0.01307 -0.11408 34 O 0.00959 0.03580 0.51915 35 O -0.00745 -0.00698 -0.07498 36 O 0.00826 -0.00712 -0.07189 37 O -0.00123 0.03093 0.03718 38 O -0.00291 -0.06097 -0.82425 39 O -0.03956 -0.07081 0.00528 40 O 0.03040 -0.05782 0.00813 41 O 0.01607 -0.06688 0.20004 42 O -0.02577 0.45427 -0.11514 43 O 0.01648 0.43564 -0.09301 44 O -0.00001 -0.01337 1.41616 45 O -0.00027 0.01156 1.40649 46 O -0.00006 0.00020 1.45634 47 Ru 0.00017 -0.00112 1.64118 48 Ru 0.00101 0.00914 -2.38455 49 Ru 0.00012 -0.09034 0.18116 50 Ru -0.00333 0.04551 -0.28325 51 Ru 0.00172 -0.02441 0.12715 52 Ru -0.00010 0.10070 -0.07565 53 Ti 0.00199 -0.14433 0.08264 54 Ru -0.00336 0.04319 -0.06104 55 Ru 0.00012 0.00100 1.63251 56 Ru 0.00080 -0.06267 -2.39494 57 Ru 0.00498 0.09118 0.20640 58 Ru -0.00298 -0.02437 -0.27309 59 Ru -0.00195 0.03849 0.03968 60 Ru -0.00729 -0.10878 -0.21637 61 Ru 0.00387 -0.02236 0.16737 62 Ru 0.00018 0.00077 1.64338 63 Ru 0.00029 0.05673 -2.40553 64 Ru -0.00044 0.01642 0.20916 65 Ru -0.00275 -0.02672 -0.30567 66 Ru -0.00595 -0.03376 0.01199 67 Ru -0.00495 0.01919 -0.24709 68 Ru 0.00061 -0.00238 0.15488 69 O 0.00965 0.00455 0.10712 70 O -0.00724 0.00779 0.14187 71 O 0.20454 -0.13051 0.09191 72 Ti 0.00015 -0.11390 0.42380 73 Ti 0.00193 0.37511 0.07616 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198777 0.003739 20.166464 ( 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 -0.000796 -0.042406 23.408013 ( 0.0000, 0.0000, 0.0000) 9 O 3.201625 0.004345 22.598682 ( 0.0000, 0.0000, 0.0000) 10 O 1.228469 1.554558 21.427680 ( 0.0000, 0.0000, 0.0000) 11 O 5.172085 1.556054 21.425980 ( 0.0000, 0.0000, 0.0000) 12 O 0.003057 -0.003192 25.942882 ( 0.0000, 0.0000, 0.0000) 13 O 4.481169 1.554561 24.713121 ( 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 3.103930 20.166392 ( 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 0.000745 3.185441 23.405055 ( 0.0000, 0.0000, 0.0000) 23 O 3.199627 3.107872 22.561499 ( 0.0000, 0.0000, 0.0000) 24 O 1.245552 4.671142 21.413168 ( 0.0000, 0.0000, 0.0000) 25 O 5.155002 4.671217 21.411186 ( 0.0000, 0.0000, 0.0000) 26 O 0.002324 3.108785 25.812564 ( 0.0000, 0.0000, 0.0000) 27 O 4.425318 4.756387 24.831955 ( 0.0000, 0.0000, 0.0000) 28 O 1.973103 4.755537 24.829509 ( 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 3.198484 6.216278 20.146672 ( 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 0.000779 6.180983 23.399146 ( 0.0000, 0.0000, 0.0000) 38 O 3.200975 6.213964 22.708295 ( 0.0000, 0.0000, 0.0000) 39 O 1.248496 7.767741 21.419768 ( 0.0000, 0.0000, 0.0000) 40 O 5.151200 7.766103 21.418657 ( 0.0000, 0.0000, 0.0000) 41 O 0.005087 6.233083 25.828603 ( 0.0000, 0.0000, 0.0000) 42 O 4.443865 7.682693 24.777953 ( 0.0000, 0.0000, 0.0000) 43 O 1.953479 7.683984 24.769696 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001878 -0.007251 21.439036 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200368 1.550431 21.448128 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197683 -0.017575 25.097690 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001235 1.516993 24.774675 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002595 3.121159 21.453114 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200525 4.656309 21.415090 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000950 4.675868 24.771275 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002572 6.217832 21.440789 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200245 7.781844 21.423324 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001023 7.798021 24.778824 ( 0.0000, 0.0000, 0.0000) 69 O 3.193843 3.078583 26.798450 ( 0.0000, 0.0000, 0.0000) 70 O 3.186444 -0.048761 26.737676 ( 0.0000, 0.0000, 0.0000) 71 O 1.916617 1.555254 24.707991 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198504 6.218323 24.526856 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198205 3.111718 25.162555 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:44:03 -2.10 +inf -536.638037 4 1 iter: 2 23:45:05 -2.07 -2.37 -558.191213 3 1 iter: 3 23:46:08 -2.29 -1.48 -536.494556 4 1 iter: 4 23:47:10 -3.11 -2.55 -536.391779 4 1 iter: 5 23:48:13 -3.54 -2.64 -536.334299 3 1 iter: 6 23:49:16 -3.96 -3.23 -536.333397 3 1 iter: 7 23:50:18 -4.42 -3.28 -536.330420 3 1 iter: 8 23:51:21 -4.61 -3.41 -536.328046 2 1 iter: 9 23:52:23 -4.83 -3.22 -536.329226 2 1 iter: 10 23:53:26 -5.09 -3.49 -536.328237 3 1 iter: 11 23:54:28 -5.10 -3.57 -536.328180 3 1 iter: 12 23:55:31 -5.11 -3.47 -536.326394 3 1 iter: 13 23:56:34 -5.45 -3.67 -536.327353 2 1 iter: 14 23:57:36 -5.93 -4.03 -536.327040 2 1 iter: 15 23:58:39 -6.18 -4.06 -536.327270 2 1 iter: 16 23:59:41 -6.27 -4.14 -536.327934 2 1 iter: 17 00:00:44 -6.69 -4.07 -536.327471 2 1 iter: 18 00:01:46 -6.98 -4.22 -536.327387 2 1 iter: 19 00:02:49 -7.15 -4.33 -536.327707 2 1 iter: 20 00:03:52 -6.94 -4.33 -536.327676 2 1 iter: 21 00:04:54 -6.79 -4.40 -536.327439 2 1 iter: 22 00:05:56 -7.15 -4.65 -536.327595 2 1 iter: 23 00:06:59 -7.44 -4.70 -536.327480 2 1 Converged after 23 iterations. Dipole moment: (-61.306543, -39.107446, -0.677254) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.492398 Potential: -596.429898 External: +0.000000 XC: -398.410696 Entropy (-ST): -1.755898 Local: +24.898664 -------------------------- Free energy: -537.205430 Extrapolated: -536.327480 Dipole-layer corrected work functions: 5.685008, 7.739740 eV Fermi level: -6.71237 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77409 0.43305 0 335 -6.73089 0.36410 0 336 -6.72400 0.35269 0 337 -6.65427 0.23914 1 334 -6.77733 0.43795 1 335 -6.74657 0.38977 1 336 -6.71792 0.34257 1 337 -6.70717 0.32466 Gap: 0.011 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00040 0.02231 -0.33764 1 O -0.00002 0.00991 0.50476 2 O -0.45051 -0.00063 -0.65339 3 O 0.45023 -0.00076 -0.65350 4 O 0.00465 0.02515 -0.09190 5 O 0.00587 -0.04521 0.49901 6 O -0.04470 -0.00106 -0.02848 7 O 0.04582 0.00026 -0.02402 8 O 0.00342 0.00550 0.08255 9 O -0.01528 -0.01376 -0.15880 10 O -0.03740 0.03399 0.07629 11 O 0.03377 0.02617 0.07705 12 O -0.01180 -0.01729 -0.07238 13 O -0.06656 -0.08832 0.06344 14 O 0.00026 -0.02757 -0.32482 15 O -0.00131 -0.01120 0.50471 16 O -0.45244 0.00784 -0.66277 17 O 0.45223 0.00793 -0.66291 18 O -0.00939 -0.03483 -0.11093 19 O 0.00919 0.02945 0.51228 20 O -0.01438 0.00286 -0.07257 21 O 0.01507 0.00161 -0.06836 22 O 0.00126 -0.02921 0.04957 23 O 0.00419 0.03014 0.05076 24 O 0.02045 0.01452 -0.03340 25 O -0.01839 0.00587 -0.03136 26 O -0.00271 -0.00530 0.14049 27 O 0.00164 -0.22150 -0.15447 28 O -0.00908 -0.22222 -0.15458 29 O 0.00012 0.00837 -0.32005 30 O 0.00014 -0.00383 0.41115 31 O -0.45216 -0.00740 -0.66526 32 O 0.45206 -0.00738 -0.66537 33 O 0.00132 0.01281 -0.14566 34 O 0.00897 0.03171 0.52143 35 O -0.01033 -0.00346 -0.07224 36 O 0.01105 -0.00340 -0.06961 37 O -0.00055 0.04023 0.05821 38 O 0.00211 -0.03854 -0.55513 39 O -0.04388 -0.05735 -0.00919 40 O 0.03373 -0.04053 -0.00863 41 O 0.00285 -0.03668 0.19253 42 O -0.10597 0.26567 -0.12645 43 O 0.10838 0.24420 -0.12577 44 O -0.00003 -0.01271 1.41529 45 O -0.00020 0.01105 1.41021 46 O -0.00006 0.00083 1.45849 47 Ru 0.00014 -0.00201 1.64044 48 Ru 0.00088 0.00504 -2.37890 49 Ru -0.00004 -0.08923 0.18546 50 Ru -0.00307 0.03702 -0.26922 51 Ru 0.00018 -0.00123 0.11010 52 Ru -0.00010 -0.00172 -0.00797 53 Ti 0.00054 -0.01985 0.08353 54 Ru -0.00052 0.05078 -0.04875 55 Ru 0.00013 0.00171 1.63324 56 Ru 0.00069 -0.05970 -2.39269 57 Ru 0.00477 0.08701 0.16885 58 Ru -0.00287 -0.02480 -0.27424 59 Ru -0.00066 0.00784 0.04729 60 Ru -0.00439 -0.08460 -0.23153 61 Ru 0.00455 -0.04535 0.09413 62 Ru 0.00019 0.00095 1.64434 63 Ru 0.00027 0.05731 -2.39862 64 Ru -0.00081 0.01232 0.16113 65 Ru -0.00250 -0.01802 -0.29705 66 Ru -0.00526 -0.02910 0.04556 67 Ru -0.00540 0.08659 -0.22485 68 Ru 0.00001 0.01996 0.09658 69 O 0.00622 0.01410 0.09358 70 O -0.00542 -0.00560 0.16755 71 O 0.08224 -0.09062 0.05890 72 Ti -0.00246 -0.08740 0.51144 73 Ti 0.00253 0.19840 0.07633 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198773 0.004062 20.167316 ( 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 -0.000491 -0.044954 23.415350 ( 0.0000, 0.0000, 0.0000) 9 O 3.200693 0.003294 22.579741 ( 0.0000, 0.0000, 0.0000) 10 O 1.225057 1.556618 21.431869 ( 0.0000, 0.0000, 0.0000) 11 O 5.175460 1.557726 21.430357 ( 0.0000, 0.0000, 0.0000) 12 O 0.002147 -0.004859 25.935603 ( 0.0000, 0.0000, 0.0000) 13 O 4.475439 1.551054 24.716917 ( 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 3.199885 3.102003 20.161401 ( 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 0.000839 3.187363 23.407320 ( 0.0000, 0.0000, 0.0000) 23 O 3.199709 3.110799 22.564950 ( 0.0000, 0.0000, 0.0000) 24 O 1.247751 4.672787 21.411755 ( 0.0000, 0.0000, 0.0000) 25 O 5.152385 4.672389 21.409151 ( 0.0000, 0.0000, 0.0000) 26 O 0.002306 3.112824 25.821926 ( 0.0000, 0.0000, 0.0000) 27 O 4.431273 4.745881 24.827203 ( 0.0000, 0.0000, 0.0000) 28 O 1.967338 4.745112 24.825278 ( 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 3.198286 6.216874 20.138893 ( 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 0.000638 6.181428 23.400882 ( 0.0000, 0.0000, 0.0000) 38 O 3.200980 6.210207 22.680492 ( 0.0000, 0.0000, 0.0000) 39 O 1.246592 7.763688 21.419744 ( 0.0000, 0.0000, 0.0000) 40 O 5.152464 7.762846 21.418862 ( 0.0000, 0.0000, 0.0000) 41 O 0.005808 6.228641 25.840729 ( 0.0000, 0.0000, 0.0000) 42 O 4.440504 7.693465 24.776116 ( 0.0000, 0.0000, 0.0000) 43 O 1.956798 7.693787 24.768685 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001934 -0.008498 21.447121 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200342 1.555654 21.444479 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197717 -0.024192 25.109235 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001166 1.522009 24.773399 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002433 3.123411 21.455679 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200043 4.650835 21.402354 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001218 4.675247 24.780559 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002135 6.215925 21.441993 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199904 7.782042 21.408057 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001006 7.794452 24.787590 ( 0.0000, 0.0000, 0.0000) 69 O 3.194220 3.083139 26.805055 ( 0.0000, 0.0000, 0.0000) 70 O 3.186301 -0.051720 26.749845 ( 0.0000, 0.0000, 0.0000) 71 O 1.922954 1.551921 24.712792 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198541 6.213219 24.514170 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198393 3.127621 25.168609 ( 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 00:09:18 -1.89 +inf -536.671303 4 1 iter: 2 00:10:20 -1.94 -2.32 -559.181529 3 1 iter: 3 00:11:23 -2.31 -1.41 -538.161632 3 1 iter: 4 00:12:25 -2.31 -2.05 -536.861631 3 1 iter: 5 00:13:28 -3.16 -2.21 -536.396010 3 1 iter: 6 00:14:31 -3.89 -2.82 -536.375403 3 1 iter: 7 00:15:33 -4.15 -3.09 -536.371119 2 1 iter: 8 00:16:35 -4.02 -3.13 -536.389823 3 1 iter: 9 00:17:38 -4.33 -2.90 -536.362969 3 1 iter: 10 00:18:40 -4.37 -3.25 -536.370457 3 1 iter: 11 00:19:42 -4.59 -3.18 -536.377130 3 1 iter: 12 00:20:44 -4.67 -3.02 -536.371392 3 1 iter: 13 00:21:47 -4.86 -3.11 -536.363818 2 1 iter: 14 00:22:49 -4.87 -3.33 -536.361206 2 1 iter: 15 00:23:52 -4.99 -3.48 -536.359588 2 1 iter: 16 00:24:55 -5.05 -3.74 -536.357522 2 1 iter: 17 00:25:57 -5.65 -3.57 -536.359606 2 1 iter: 18 00:27:00 -5.52 -3.72 -536.357931 3 1 iter: 19 00:28:02 -5.61 -3.47 -536.358294 2 1 iter: 20 00:29:06 -5.67 -4.10 -536.358570 2 1 iter: 21 00:30:08 -6.03 -4.27 -536.359169 2 1 iter: 22 00:31:11 -6.63 -4.09 -536.358350 2 1 iter: 23 00:32:13 -6.85 -4.30 -536.358796 2 1 iter: 24 00:33:16 -6.76 -4.36 -536.358273 2 1 iter: 25 00:34:17 -7.23 -4.19 -536.358501 2 1 iter: 26 00:35:19 -7.41 -4.52 -536.358332 2 1 Converged after 26 iterations. Dipole moment: (-61.300897, -37.981521, -0.678161) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.168788 Potential: -596.216414 External: +0.000000 XC: -398.326592 Entropy (-ST): -1.765024 Local: +24.898399 -------------------------- Free energy: -537.240844 Extrapolated: -536.358332 Dipole-layer corrected work functions: 5.685380, 7.742861 eV Fermi level: -6.71412 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77088 0.42547 0 335 -6.73281 0.36440 0 336 -6.72816 0.35669 0 337 -6.65513 0.23778 1 334 -6.77437 0.43082 1 335 -6.74727 0.38809 1 336 -6.71854 0.34070 1 337 -6.70829 0.32361 Gap: 0.010 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00029 0.02157 -0.33499 1 O -0.00010 0.00856 0.49692 2 O -0.45127 -0.00020 -0.65374 3 O 0.45106 -0.00028 -0.65382 4 O 0.00361 0.07741 -0.19579 5 O 0.00597 -0.04289 0.54810 6 O -0.04315 -0.00492 -0.02889 7 O 0.04396 -0.00406 -0.02517 8 O 0.00510 0.02020 0.02133 9 O -0.00010 -0.01636 -0.05646 10 O 0.00914 0.02245 0.07106 11 O -0.01840 0.01578 0.06784 12 O 0.00442 0.00795 -0.08044 13 O 0.07522 -0.03675 0.06813 14 O 0.00023 -0.02709 -0.32440 15 O -0.00106 -0.00839 0.49217 16 O -0.45281 0.00752 -0.66401 17 O 0.45262 0.00763 -0.66412 18 O -0.01380 -0.05787 -0.11765 19 O 0.00892 0.03545 0.53480 20 O -0.00964 0.00175 -0.07529 21 O 0.01028 0.00049 -0.07153 22 O 0.00216 -0.05574 0.05521 23 O 0.00731 -0.01222 0.00813 24 O 0.00382 -0.01589 -0.05602 25 O -0.00075 -0.01958 -0.04381 26 O -0.00061 -0.08777 0.08759 27 O -0.21183 0.01551 -0.20070 28 O 0.21063 0.01438 -0.20964 29 O 0.00014 0.00901 -0.31964 30 O 0.00018 -0.00309 0.38970 31 O -0.45273 -0.00750 -0.66521 32 O 0.45262 -0.00752 -0.66527 33 O 0.00359 0.01442 -0.15396 34 O 0.00765 0.02421 0.52588 35 O -0.01168 0.00111 -0.07261 36 O 0.01234 0.00153 -0.07028 37 O -0.00039 0.04499 0.09130 38 O -0.00022 0.01093 -0.07602 39 O -0.03239 -0.01350 -0.03036 40 O 0.02460 0.00162 -0.03030 41 O -0.02473 0.00860 0.13116 42 O -0.14688 0.02712 -0.12123 43 O 0.15934 0.03776 -0.15265 44 O -0.00009 -0.01058 1.40805 45 O -0.00011 0.00964 1.40848 46 O -0.00003 0.00098 1.45446 47 Ru 0.00011 -0.00224 1.64343 48 Ru 0.00068 0.00035 -2.38360 49 Ru 0.00024 -0.07815 0.16530 50 Ru -0.00267 0.02629 -0.25123 51 Ru -0.00151 0.01767 0.06399 52 Ru -0.00102 -0.04872 0.03901 53 Ti -0.00215 0.15188 0.11768 54 Ru 0.00513 0.06612 -0.02284 55 Ru 0.00013 0.00205 1.63825 56 Ru 0.00053 -0.05615 -2.39737 57 Ru 0.00391 0.07399 0.10775 58 Ru -0.00276 -0.02380 -0.27561 59 Ru 0.00055 -0.01419 0.04348 60 Ru -0.00028 -0.02414 -0.16292 61 Ru 0.00162 -0.02847 -0.00240 62 Ru 0.00020 0.00079 1.64914 63 Ru 0.00032 0.05760 -2.39774 64 Ru -0.00086 0.00584 0.07022 65 Ru -0.00222 -0.00852 -0.28521 66 Ru -0.00473 -0.02368 0.07953 67 Ru -0.00557 0.06688 -0.14240 68 Ru 0.00041 -0.01636 0.01041 69 O -0.00210 0.03123 0.05035 70 O 0.00117 -0.00158 0.13806 71 O -0.08037 -0.03842 0.03618 72 Ti 0.00145 -0.00080 0.27065 73 Ti 0.00256 -0.08874 0.07632 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198838 0.005517 20.164011 ( 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 -0.000304 -0.045272 23.417763 ( 0.0000, 0.0000, 0.0000) 9 O 3.200464 0.002657 22.574330 ( 0.0000, 0.0000, 0.0000) 10 O 1.224265 1.557601 21.434325 ( 0.0000, 0.0000, 0.0000) 11 O 5.176073 1.558476 21.432805 ( 0.0000, 0.0000, 0.0000) 12 O 0.001956 -0.005232 25.931968 ( 0.0000, 0.0000, 0.0000) 13 O 4.474233 1.548918 24.719296 ( 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 3.199529 3.100401 20.157893 ( 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 0.000905 3.186767 23.408992 ( 0.0000, 0.0000, 0.0000) 23 O 3.199867 3.111450 22.566019 ( 0.0000, 0.0000, 0.0000) 24 O 1.248425 4.672958 21.410336 ( 0.0000, 0.0000, 0.0000) 25 O 5.151651 4.672363 21.407772 ( 0.0000, 0.0000, 0.0000) 26 O 0.002297 3.112525 25.826137 ( 0.0000, 0.0000, 0.0000) 27 O 4.430627 4.741991 24.821809 ( 0.0000, 0.0000, 0.0000) 28 O 1.968038 4.741251 24.819843 ( 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 3.198294 6.217305 20.134040 ( 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 0.000591 6.182404 23.403026 ( 0.0000, 0.0000, 0.0000) 38 O 3.200981 6.209346 22.670737 ( 0.0000, 0.0000, 0.0000) 39 O 1.245473 7.762313 21.419190 ( 0.0000, 0.0000, 0.0000) 40 O 5.153264 7.761964 21.418377 ( 0.0000, 0.0000, 0.0000) 41 O 0.005559 6.227473 25.846265 ( 0.0000, 0.0000, 0.0000) 42 O 4.437182 7.698568 24.773126 ( 0.0000, 0.0000, 0.0000) 43 O 1.960310 7.698812 24.765376 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001923 -0.008558 21.450526 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200314 1.556504 21.443934 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197699 -0.023954 25.114449 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001227 1.524303 24.772546 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002402 3.123829 21.457128 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199905 4.648991 21.396089 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001318 4.674723 24.783546 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001932 6.214946 21.443707 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199708 7.782938 21.401165 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001014 7.793304 24.790479 ( 0.0000, 0.0000, 0.0000) 69 O 3.194295 3.084665 26.807746 ( 0.0000, 0.0000, 0.0000) 70 O 3.186298 -0.052322 26.755196 ( 0.0000, 0.0000, 0.0000) 71 O 1.924205 1.549812 24.714925 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198586 6.211725 24.516763 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198492 3.131555 25.171750 ( 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 00:37:38 -2.64 +inf -537.001254 3 1 iter: 2 00:38:41 -1.75 -2.21 -584.423265 36 1 iter: 3 00:39:43 -1.97 -1.37 -536.555492 35 1 iter: 4 00:40:46 -2.57 -2.44 -536.405996 3 1 iter: 5 00:41:49 -3.36 -2.86 -536.379139 3 1 iter: 6 00:42:51 -3.66 -2.95 -536.373089 3 1 iter: 7 00:43:54 -4.17 -3.49 -536.371161 3 1 iter: 8 00:44:56 -4.52 -3.56 -536.369269 3 1 iter: 9 00:45:59 -4.79 -3.46 -536.370300 2 1 iter: 10 00:47:01 -5.19 -3.74 -536.369889 2 1 iter: 11 00:48:04 -5.40 -3.76 -536.368699 3 1 iter: 12 00:49:06 -5.41 -3.67 -536.369228 3 1 iter: 13 00:50:09 -5.63 -4.07 -536.369828 2 1 iter: 14 00:51:12 -6.08 -3.94 -536.368828 2 1 iter: 15 00:52:14 -6.34 -4.15 -536.369104 2 1 iter: 16 00:53:17 -6.36 -4.30 -536.369316 2 1 iter: 17 00:54:19 -6.79 -4.32 -536.368942 2 1 iter: 18 00:55:21 -7.04 -4.41 -536.369013 2 1 iter: 19 00:56:25 -7.35 -4.44 -536.369199 2 1 iter: 20 00:57:27 -7.52 -4.47 -536.369027 2 1 Converged after 20 iterations. Dipole moment: (-61.286513, -37.937167, -0.678532) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.657120 Potential: -595.806126 External: +0.000000 XC: -398.230896 Entropy (-ST): -1.767812 Local: +24.894782 -------------------------- Free energy: -537.252933 Extrapolated: -536.369027 Dipole-layer corrected work functions: 5.684541, 7.743149 eV Fermi level: -6.71385 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76837 0.42203 0 335 -6.73271 0.36467 0 336 -6.72858 0.35785 0 337 -6.65517 0.23826 1 334 -6.77082 0.42581 1 335 -6.74660 0.38744 1 336 -6.71765 0.33968 1 337 -6.70793 0.32347 Gap: 0.010 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00024 0.02070 -0.33586 1 O -0.00019 0.00701 0.49017 2 O -0.45133 0.00018 -0.65298 3 O 0.45116 0.00006 -0.65305 4 O -0.00020 0.07570 -0.15292 5 O 0.00614 -0.03756 0.56799 6 O -0.03940 -0.00464 -0.03488 7 O 0.04005 -0.00420 -0.03158 8 O 0.00424 0.02441 -0.00474 9 O 0.01104 -0.00647 -0.06049 10 O 0.02538 0.01198 0.05548 11 O -0.03392 0.00964 0.05453 12 O 0.00807 0.01523 -0.06047 13 O 0.09179 -0.01336 0.08799 14 O 0.00020 -0.02581 -0.32661 15 O -0.00084 -0.00593 0.48424 16 O -0.45293 0.00747 -0.66352 17 O 0.45275 0.00756 -0.66362 18 O -0.01391 -0.06304 -0.07325 19 O 0.00862 0.03410 0.54615 20 O -0.00713 0.00046 -0.07867 21 O 0.00772 -0.00053 -0.07536 22 O 0.00256 -0.06125 0.04630 23 O 0.00802 -0.02107 -0.02981 24 O -0.00425 -0.02361 -0.05461 25 O 0.00665 -0.02504 -0.04267 26 O 0.00081 -0.07187 0.06805 27 O -0.18733 0.07463 -0.19060 28 O 0.19095 0.07538 -0.19826 29 O 0.00017 0.00860 -0.32154 30 O 0.00012 -0.00304 0.37727 31 O -0.45287 -0.00779 -0.66438 32 O 0.45274 -0.00783 -0.66445 33 O 0.00296 0.01323 -0.10632 34 O 0.00676 0.01988 0.53337 35 O -0.00980 0.00241 -0.07648 36 O 0.01048 0.00294 -0.07401 37 O -0.00071 0.04078 0.08533 38 O 0.00763 0.01729 0.12135 39 O -0.01810 0.00861 -0.03400 40 O 0.01393 0.01759 -0.03489 41 O -0.03207 0.00457 0.11128 42 O -0.09749 -0.04352 -0.11749 43 O 0.08917 -0.03486 -0.13714 44 O -0.00009 -0.01031 1.41525 45 O -0.00009 0.01016 1.41682 46 O -0.00002 0.00037 1.46188 47 Ru 0.00010 -0.00274 1.64277 48 Ru 0.00059 -0.00053 -2.38148 49 Ru 0.00055 -0.07012 0.13425 50 Ru -0.00250 0.02234 -0.24062 51 Ru -0.00208 0.01843 0.03584 52 Ru -0.00226 -0.04010 0.05282 53 Ti -0.00184 0.17862 0.12119 54 Ru 0.00359 0.06141 0.00564 55 Ru 0.00013 0.00295 1.63852 56 Ru 0.00048 -0.05471 -2.39499 57 Ru 0.00316 0.06528 0.07861 58 Ru -0.00269 -0.02179 -0.27135 59 Ru -0.00031 -0.01773 0.03536 60 Ru 0.00080 0.01793 -0.07105 61 Ru 0.00061 -0.01623 0.00406 62 Ru 0.00019 0.00035 1.64917 63 Ru 0.00035 0.05659 -2.39382 64 Ru -0.00063 0.00421 0.01963 65 Ru -0.00208 -0.00648 -0.27596 66 Ru -0.00401 -0.01368 0.07857 67 Ru -0.00498 0.01891 -0.05910 68 Ru 0.00225 -0.03839 0.00044 69 O -0.00659 0.05139 0.06590 70 O 0.00112 -0.00257 0.13186 71 O -0.10035 -0.01486 0.05071 72 Ti 0.00169 0.04518 0.03388 73 Ti 0.00191 -0.18462 0.04018 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198878 0.008630 20.157728 ( 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 -0.000007 -0.045158 23.420333 ( 0.0000, 0.0000, 0.0000) 9 O 3.200525 0.001826 22.567013 ( 0.0000, 0.0000, 0.0000) 10 O 1.223918 1.558919 21.438188 ( 0.0000, 0.0000, 0.0000) 11 O 5.176055 1.559508 21.436665 ( 0.0000, 0.0000, 0.0000) 12 O 0.001919 -0.005361 25.926529 ( 0.0000, 0.0000, 0.0000) 13 O 4.474006 1.545957 24.724116 ( 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 3.198839 3.097211 20.152749 ( 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 0.001037 3.184816 23.411817 ( 0.0000, 0.0000, 0.0000) 23 O 3.200215 3.111825 22.566370 ( 0.0000, 0.0000, 0.0000) 24 O 1.249086 4.672669 21.407614 ( 0.0000, 0.0000, 0.0000) 25 O 5.150947 4.671829 21.405298 ( 0.0000, 0.0000, 0.0000) 26 O 0.002320 3.111094 25.832377 ( 0.0000, 0.0000, 0.0000) 27 O 4.427651 4.738195 24.811583 ( 0.0000, 0.0000, 0.0000) 28 O 1.971200 4.737529 24.809418 ( 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 3.198350 6.218089 20.126672 ( 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 0.000517 6.184371 23.407170 ( 0.0000, 0.0000, 0.0000) 38 O 3.201210 6.208665 22.662840 ( 0.0000, 0.0000, 0.0000) 39 O 1.243922 7.760999 21.417863 ( 0.0000, 0.0000, 0.0000) 40 O 5.154388 7.761356 21.417109 ( 0.0000, 0.0000, 0.0000) 41 O 0.004583 6.226060 25.854759 ( 0.0000, 0.0000, 0.0000) 42 O 4.432099 7.704565 24.767132 ( 0.0000, 0.0000, 0.0000) 43 O 1.965241 7.704871 24.758760 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001866 -0.008325 21.455065 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200225 1.557127 21.444249 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197653 -0.020522 25.122903 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001341 1.527984 24.771803 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002350 3.124020 21.459449 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199762 4.647574 21.388246 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001439 4.673962 24.787652 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001622 6.213590 21.447186 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199382 7.783605 21.392557 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001088 7.791139 24.794126 ( 0.0000, 0.0000, 0.0000) 69 O 3.194213 3.087440 26.812397 ( 0.0000, 0.0000, 0.0000) 70 O 3.186299 -0.052892 26.763800 ( 0.0000, 0.0000, 0.0000) 71 O 1.924303 1.546858 24.718699 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198673 6.211048 24.518690 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198635 3.132748 25.175962 ( 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 00:59:48 -2.39 +inf -536.494348 4 1 iter: 2 01:00:50 -2.35 -2.53 -545.809992 4 1 iter: 3 01:01:52 -2.48 -1.63 -536.558880 3 1 iter: 4 01:02:55 -3.06 -2.46 -536.455798 4 1 iter: 5 01:03:57 -3.81 -2.69 -536.386719 3 1 iter: 6 01:05:00 -4.22 -3.32 -536.383150 3 1 iter: 7 01:06:02 -4.63 -3.29 -536.390743 3 1 iter: 8 01:07:05 -4.63 -3.22 -536.391963 3 1 iter: 9 01:08:06 -4.99 -3.16 -536.382442 2 1 iter: 10 01:09:08 -5.15 -3.53 -536.382654 2 1 iter: 11 01:10:11 -5.14 -3.53 -536.379460 3 1 iter: 12 01:11:13 -5.43 -3.59 -536.379847 3 1 iter: 13 01:12:15 -5.25 -3.66 -536.378505 2 1 iter: 14 01:13:18 -5.45 -3.53 -536.385423 2 1 iter: 15 01:14:20 -5.31 -3.39 -536.378730 2 1 iter: 16 01:15:23 -5.86 -3.68 -536.378822 2 1 iter: 17 01:16:25 -5.97 -3.72 -536.379445 2 1 iter: 18 01:17:27 -6.13 -4.06 -536.379745 2 1 iter: 19 01:18:30 -6.47 -4.11 -536.379858 2 1 iter: 20 01:19:32 -6.70 -4.36 -536.380234 2 1 iter: 21 01:20:35 -7.22 -4.46 -536.379901 2 1 iter: 22 01:21:37 -7.06 -4.44 -536.379787 2 1 iter: 23 01:22:39 -6.99 -4.41 -536.380180 2 1 iter: 24 01:23:42 -7.54 -4.59 -536.380016 2 1 Converged after 24 iterations. Dipole moment: (-61.249708, -38.258253, -0.678666) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.130221 Potential: -595.398329 External: +0.000000 XC: -398.118616 Entropy (-ST): -1.771505 Local: +24.892460 -------------------------- Free energy: -537.265769 Extrapolated: -536.380016 Dipole-layer corrected work functions: 5.684834, 7.743847 eV Fermi level: -6.71434 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76632 0.41807 0 335 -6.73203 0.36275 0 336 -6.73077 0.36066 0 337 -6.65624 0.23913 1 334 -6.76644 0.41825 1 335 -6.74565 0.38509 1 336 -6.71760 0.33877 1 337 -6.70728 0.32157 Gap: 0.010 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 0.01991 -0.33516 1 O -0.00032 0.00533 0.47956 2 O -0.45028 0.00023 -0.65339 3 O 0.45018 0.00019 -0.65344 4 O -0.00693 0.05753 -0.05474 5 O 0.00612 -0.02833 0.58399 6 O -0.03302 -0.00380 -0.04563 7 O 0.03336 -0.00378 -0.04308 8 O 0.00270 0.02536 -0.01861 9 O 0.00716 -0.00800 -0.10088 10 O 0.03186 -0.00307 0.03209 11 O -0.03655 -0.00390 0.03798 12 O 0.00820 0.01089 -0.05585 13 O 0.07444 0.01144 0.12044 14 O 0.00014 -0.02433 -0.32772 15 O -0.00041 -0.00367 0.47372 16 O -0.45203 0.00717 -0.66438 17 O 0.45187 0.00726 -0.66444 18 O -0.00644 -0.06144 -0.03631 19 O 0.00838 0.02921 0.55686 20 O -0.00240 -0.00165 -0.08221 21 O 0.00281 -0.00225 -0.07955 22 O 0.00272 -0.06948 0.03808 23 O 0.00756 -0.02280 -0.07017 24 O -0.00411 -0.02119 -0.03972 25 O 0.00610 -0.02225 -0.02921 26 O 0.00224 -0.03652 0.03752 27 O -0.11996 0.09753 -0.14738 28 O 0.11810 0.10421 -0.15070 29 O 0.00020 0.00783 -0.32111 30 O -0.00001 -0.00226 0.36066 31 O -0.45185 -0.00758 -0.66480 32 O 0.45169 -0.00762 -0.66487 33 O 0.00226 0.00591 -0.02159 34 O 0.00567 0.01449 0.54225 35 O -0.00580 0.00408 -0.08156 36 O 0.00641 0.00457 -0.07893 37 O -0.00111 0.02646 0.04683 38 O -0.00088 0.03290 0.18950 39 O -0.00015 0.03014 -0.02368 40 O 0.00120 0.02995 -0.02784 41 O -0.01508 -0.00272 0.05663 42 O 0.03049 -0.11022 -0.10101 43 O -0.05314 -0.11202 -0.09088 44 O -0.00006 -0.00952 1.41309 45 O -0.00010 0.00983 1.41580 46 O -0.00002 0.00009 1.46047 47 Ru 0.00010 -0.00282 1.63989 48 Ru 0.00041 -0.00252 -2.38809 49 Ru 0.00110 -0.05827 0.09221 50 Ru -0.00215 0.01612 -0.23024 51 Ru -0.00396 0.01263 0.00420 52 Ru -0.00346 -0.02532 0.03865 53 Ti -0.00081 0.13706 0.09753 54 Ru 0.00149 0.02887 0.03108 55 Ru 0.00012 0.00281 1.63694 56 Ru 0.00042 -0.05426 -2.39924 57 Ru 0.00129 0.05168 0.04529 58 Ru -0.00225 -0.01775 -0.26472 59 Ru -0.00107 -0.02518 0.01664 60 Ru 0.00062 0.06217 0.04179 61 Ru -0.00039 -0.00260 -0.00528 62 Ru 0.00016 0.00051 1.64696 63 Ru 0.00039 0.05749 -2.39806 64 Ru -0.00010 0.00358 -0.04959 65 Ru -0.00182 -0.00395 -0.26351 66 Ru -0.00086 0.01249 0.05215 67 Ru -0.00168 -0.03786 0.04419 68 Ru -0.00052 -0.03367 -0.03106 69 O -0.01464 0.07508 0.05705 70 O -0.00117 -0.00847 0.14085 71 O -0.08556 0.00811 0.08595 72 Ti 0.00233 0.08357 -0.16853 73 Ti 0.00120 -0.21994 0.01196 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198762 0.012280 20.151862 ( 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 0.000302 -0.044742 23.422405 ( 0.0000, 0.0000, 0.0000) 9 O 3.200629 0.000851 22.558262 ( 0.0000, 0.0000, 0.0000) 10 O 1.224089 1.560005 21.442133 ( 0.0000, 0.0000, 0.0000) 11 O 5.175505 1.560311 21.440746 ( 0.0000, 0.0000, 0.0000) 12 O 0.002036 -0.005378 25.920429 ( 0.0000, 0.0000, 0.0000) 13 O 4.474645 1.543462 24.730722 ( 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 3.093283 20.147583 ( 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 0.001203 3.181968 23.414997 ( 0.0000, 0.0000, 0.0000) 23 O 3.200648 3.111848 22.565379 ( 0.0000, 0.0000, 0.0000) 24 O 1.249681 4.672125 21.404585 ( 0.0000, 0.0000, 0.0000) 25 O 5.150320 4.671042 21.402626 ( 0.0000, 0.0000, 0.0000) 26 O 0.002387 3.109461 25.838574 ( 0.0000, 0.0000, 0.0000) 27 O 4.423748 4.735926 24.800143 ( 0.0000, 0.0000, 0.0000) 28 O 1.975189 4.735467 24.797762 ( 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 3.198428 6.218878 20.119997 ( 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 6.186517 23.411447 ( 0.0000, 0.0000, 0.0000) 38 O 3.201300 6.208668 22.659050 ( 0.0000, 0.0000, 0.0000) 39 O 1.242610 7.760352 21.416366 ( 0.0000, 0.0000, 0.0000) 40 O 5.155356 7.761301 21.415586 ( 0.0000, 0.0000, 0.0000) 41 O 0.003597 6.224672 25.863050 ( 0.0000, 0.0000, 0.0000) 42 O 4.428924 7.708399 24.760166 ( 0.0000, 0.0000, 0.0000) 43 O 1.967892 7.708721 24.751560 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001736 -0.007999 21.459195 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200082 1.557600 21.444905 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197604 -0.015763 25.132139 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001458 1.531570 24.771696 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002282 3.123797 21.461733 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199633 4.647522 21.382378 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001539 4.673328 24.791386 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001344 6.212710 21.450980 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199079 7.783058 21.385911 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001118 7.788715 24.796887 ( 0.0000, 0.0000, 0.0000) 69 O 3.193837 3.091294 26.817436 ( 0.0000, 0.0000, 0.0000) 70 O 3.186245 -0.053537 26.774032 ( 0.0000, 0.0000, 0.0000) 71 O 1.923354 1.544297 24.723807 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198799 6.211807 24.515692 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198779 3.130642 25.180002 ( 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 01:26:01 -2.41 +inf -536.495950 4 1 iter: 2 01:27:03 -2.50 -2.58 -541.258148 4 1 iter: 3 01:28:06 -2.56 -1.80 -537.321096 3 1 iter: 4 01:29:08 -3.14 -2.08 -536.415927 3 1 iter: 5 01:30:10 -3.94 -2.94 -536.401002 3 1 iter: 6 01:31:13 -4.51 -3.18 -536.397053 2 1 iter: 7 01:32:15 -4.50 -3.23 -536.394740 3 1 iter: 8 01:33:18 -4.72 -3.30 -536.392019 2 1 iter: 9 01:34:20 -4.50 -3.35 -536.439078 3 1 iter: 10 01:35:22 -4.54 -2.64 -536.390635 3 1 iter: 11 01:36:25 -5.09 -3.45 -536.388555 2 1 iter: 12 01:37:27 -4.96 -3.59 -536.386264 3 1 iter: 13 01:38:29 -5.20 -3.76 -536.385087 2 1 iter: 14 01:39:32 -5.62 -3.57 -536.385852 2 1 iter: 15 01:40:34 -5.83 -3.83 -536.386107 2 1 iter: 16 01:41:36 -6.08 -4.04 -536.385442 2 1 iter: 17 01:42:39 -6.30 -3.73 -536.386069 2 1 iter: 18 01:43:42 -6.66 -4.17 -536.386261 2 1 iter: 19 01:44:44 -6.80 -4.25 -536.386196 2 1 iter: 20 01:45:46 -6.50 -4.30 -536.386841 2 1 iter: 21 01:46:49 -6.93 -4.50 -536.386741 2 1 iter: 22 01:47:51 -7.05 -4.58 -536.386075 2 1 iter: 23 01:48:54 -6.91 -4.16 -536.386893 2 1 iter: 24 01:49:57 -7.30 -4.47 -536.386708 2 1 iter: 25 01:50:59 -7.68 -4.89 -536.386620 2 1 Converged after 25 iterations. Dipole moment: (-61.219465, -38.716087, -0.680440) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.687140 Potential: -595.038502 External: +0.000000 XC: -398.039894 Entropy (-ST): -1.774454 Local: +24.891864 -------------------------- Free energy: -537.273847 Extrapolated: -536.386620 Dipole-layer corrected work functions: 5.684289, 7.748685 eV Fermi level: -6.71649 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76573 0.41379 0 335 -6.73434 0.36300 0 336 -6.73140 0.35814 0 337 -6.65933 0.24058 1 334 -6.76344 0.41017 1 335 -6.74612 0.38237 1 336 -6.71907 0.33764 1 337 -6.70799 0.31918 Gap: 0.010 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.01960 -0.33415 1 O -0.00033 0.00382 0.47378 2 O -0.44985 0.00028 -0.65275 3 O 0.44981 0.00026 -0.65280 4 O -0.00625 0.04132 0.03508 5 O 0.00593 -0.01810 0.60642 6 O -0.02720 -0.00349 -0.05642 7 O 0.02724 -0.00387 -0.05475 8 O 0.00006 0.02905 -0.02419 9 O -0.01182 -0.01579 -0.03208 10 O 0.02379 -0.02259 0.00260 11 O -0.02261 -0.02227 0.00834 12 O 0.00621 0.01107 -0.02330 13 O 0.01846 0.05440 0.09384 14 O 0.00008 -0.02316 -0.32807 15 O 0.00002 -0.00152 0.46787 16 O -0.45172 0.00701 -0.66441 17 O 0.45158 0.00707 -0.66443 18 O 0.00339 -0.05226 0.01501 19 O 0.00789 0.02210 0.57088 20 O 0.00127 -0.00370 -0.08500 21 O -0.00103 -0.00383 -0.08302 22 O 0.00457 -0.06316 0.02094 23 O 0.00362 -0.01551 -0.09091 24 O -0.01245 -0.01492 -0.01592 25 O 0.01146 -0.01478 -0.00769 26 O -0.00176 0.00716 0.02860 27 O 0.00136 0.09572 -0.05571 28 O -0.01380 0.08838 -0.04992 29 O 0.00022 0.00692 -0.31976 30 O -0.00016 -0.00153 0.35018 31 O -0.45143 -0.00746 -0.66431 32 O 0.45125 -0.00750 -0.66437 33 O 0.00116 -0.00566 0.08119 34 O 0.00465 0.01062 0.55834 35 O -0.00294 0.00611 -0.08567 36 O 0.00345 0.00646 -0.08298 37 O -0.00145 -0.00442 -0.00963 38 O -0.00605 0.04351 0.16528 39 O 0.01239 0.04642 -0.00922 40 O -0.00829 0.03486 -0.01519 41 O 0.00367 0.00832 -0.02312 42 O 0.12614 -0.14887 -0.04779 43 O -0.12756 -0.13961 -0.02836 44 O -0.00003 -0.00934 1.41542 45 O -0.00008 0.01013 1.41947 46 O -0.00001 -0.00015 1.46421 47 Ru 0.00010 -0.00303 1.64074 48 Ru 0.00024 -0.00454 -2.38919 49 Ru 0.00116 -0.04689 0.05493 50 Ru -0.00172 0.01079 -0.21831 51 Ru -0.00347 0.00475 -0.02847 52 Ru -0.00442 0.00038 0.00522 53 Ti -0.00165 0.04255 0.13009 54 Ru -0.00088 0.01368 0.05447 55 Ru 0.00011 0.00287 1.63893 56 Ru 0.00035 -0.05446 -2.40012 57 Ru -0.00040 0.03851 0.01424 58 Ru -0.00190 -0.01308 -0.25515 59 Ru -0.00169 -0.01649 -0.00372 60 Ru 0.00057 0.05591 0.09965 61 Ru -0.00084 0.02487 -0.00097 62 Ru 0.00013 0.00060 1.64849 63 Ru 0.00040 0.05903 -2.39854 64 Ru 0.00050 0.00246 -0.11808 65 Ru -0.00156 -0.00273 -0.24995 66 Ru 0.00137 0.02283 0.00997 67 Ru 0.00100 -0.05443 0.08965 68 Ru -0.00233 -0.05938 -0.04731 69 O -0.01724 0.09654 0.02714 70 O -0.00237 -0.01148 0.09253 71 O -0.03409 0.04131 0.11061 72 Ti 0.00182 0.09500 -0.22861 73 Ti -0.00097 -0.18951 0.01744 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198635 0.014316 20.150227 ( 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 0.000397 -0.043984 23.422356 ( 0.0000, 0.0000, 0.0000) 9 O 3.200486 0.000243 22.555690 ( 0.0000, 0.0000, 0.0000) 10 O 1.224710 1.559917 21.443399 ( 0.0000, 0.0000, 0.0000) 11 O 5.174770 1.560136 21.442129 ( 0.0000, 0.0000, 0.0000) 12 O 0.002264 -0.005095 25.918180 ( 0.0000, 0.0000, 0.0000) 13 O 4.475528 1.543653 24.734393 ( 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 3.198004 3.091073 20.146169 ( 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 0.001338 3.179835 23.416388 ( 0.0000, 0.0000, 0.0000) 23 O 3.200855 3.111451 22.563386 ( 0.0000, 0.0000, 0.0000) 24 O 1.249569 4.671599 21.403296 ( 0.0000, 0.0000, 0.0000) 25 O 5.150413 4.670459 21.401629 ( 0.0000, 0.0000, 0.0000) 26 O 0.002373 3.108657 25.840842 ( 0.0000, 0.0000, 0.0000) 27 O 4.421919 4.737060 24.795384 ( 0.0000, 0.0000, 0.0000) 28 O 1.976804 4.736505 24.792980 ( 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 3.198487 6.219061 20.119228 ( 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 0.000375 6.187226 23.412762 ( 0.0000, 0.0000, 0.0000) 38 O 3.201213 6.209627 22.662164 ( 0.0000, 0.0000, 0.0000) 39 O 1.242429 7.761082 21.415677 ( 0.0000, 0.0000, 0.0000) 40 O 5.155512 7.762017 21.414781 ( 0.0000, 0.0000, 0.0000) 41 O 0.003256 6.224661 25.864950 ( 0.0000, 0.0000, 0.0000) 42 O 4.430015 7.706976 24.756975 ( 0.0000, 0.0000, 0.0000) 43 O 1.966705 7.707605 24.748477 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001631 -0.007747 21.459811 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199961 1.557530 21.445416 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197551 -0.012965 25.137058 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001495 1.532858 24.772547 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002240 3.123345 21.462387 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199624 4.648637 21.382445 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001547 4.673507 24.792167 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001288 6.212843 21.452446 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199004 7.781993 21.385741 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001087 7.787088 24.796627 ( 0.0000, 0.0000, 0.0000) 69 O 3.193386 3.093991 26.819257 ( 0.0000, 0.0000, 0.0000) 70 O 3.186175 -0.053730 26.778592 ( 0.0000, 0.0000, 0.0000) 71 O 1.922069 1.544214 24.727183 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198870 6.213776 24.511460 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198799 3.125977 25.181539 ( 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 01:53:18 -3.06 +inf -536.411128 3 1 iter: 2 01:54:21 -2.89 -2.82 -539.936520 3 1 iter: 3 01:55:23 -3.05 -1.86 -536.406091 2 1 iter: 4 01:56:25 -3.78 -3.06 -536.399227 3 1 iter: 5 01:57:28 -4.54 -3.22 -536.395869 3 1 iter: 6 01:58:31 -4.92 -3.51 -536.394262 2 1 iter: 7 01:59:33 -5.00 -3.61 -536.393501 3 1 iter: 8 02:00:36 -5.20 -3.70 -536.391140 2 1 iter: 9 02:01:38 -5.60 -3.78 -536.394179 2 1 iter: 10 02:02:40 -5.58 -3.66 -536.391218 2 1 iter: 11 02:03:43 -5.63 -3.91 -536.391603 3 1 iter: 12 02:04:46 -5.72 -3.82 -536.391897 2 1 iter: 13 02:05:48 -5.96 -4.25 -536.391202 2 1 iter: 14 02:06:51 -6.42 -3.96 -536.391590 2 1 iter: 15 02:07:53 -6.62 -4.26 -536.391687 2 1 iter: 16 02:08:56 -6.72 -4.33 -536.391652 2 1 iter: 17 02:09:58 -7.04 -4.43 -536.391859 2 1 iter: 18 02:11:01 -7.24 -4.50 -536.391953 2 1 iter: 19 02:12:04 -7.64 -4.63 -536.391750 2 1 Converged after 19 iterations. Dipole moment: (-61.214884, -39.067860, -0.680614) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.822793 Potential: -595.152042 External: +0.000000 XC: -398.069346 Entropy (-ST): -1.775695 Local: +24.894692 -------------------------- Free energy: -537.279597 Extrapolated: -536.391750 Dipole-layer corrected work functions: 5.684715, 7.749639 eV Fermi level: -6.71718 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76572 0.41269 0 335 -6.73501 0.36298 0 336 -6.72974 0.35424 0 337 -6.66033 0.24107 1 334 -6.76231 0.40730 1 335 -6.74606 0.38115 1 336 -6.71990 0.33788 1 337 -6.70756 0.31731 Gap: 0.012 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 0.01991 -0.33538 1 O -0.00031 0.00360 0.47365 2 O -0.45035 0.00033 -0.65251 3 O 0.45033 0.00032 -0.65256 4 O -0.00373 0.02113 0.05192 5 O 0.00563 -0.01218 0.60514 6 O -0.02456 -0.00352 -0.06423 7 O 0.02457 -0.00401 -0.06304 8 O -0.00197 0.03417 -0.01935 9 O -0.01454 -0.00953 -0.00173 10 O 0.00437 -0.02201 -0.00398 11 O -0.00389 -0.02079 0.00059 12 O 0.00340 -0.00874 -0.02755 13 O -0.03689 0.05086 0.07146 14 O 0.00005 -0.02301 -0.32925 15 O 0.00012 -0.00122 0.46843 16 O -0.45218 0.00708 -0.66435 17 O 0.45206 0.00714 -0.66437 18 O 0.00488 -0.02770 0.04220 19 O 0.00724 0.01541 0.57163 20 O 0.00085 -0.00410 -0.08632 21 O -0.00060 -0.00391 -0.08469 22 O 0.00454 -0.05943 0.01929 23 O -0.00133 -0.01074 -0.08084 24 O -0.01489 -0.00690 0.00126 25 O 0.01461 -0.00681 0.00788 26 O -0.00508 0.03759 0.03158 27 O 0.06446 0.03160 -0.01988 28 O -0.07360 0.02753 -0.01749 29 O 0.00021 0.00643 -0.32046 30 O -0.00023 -0.00149 0.34965 31 O -0.45186 -0.00759 -0.66420 32 O 0.45169 -0.00761 -0.66427 33 O 0.00078 -0.00811 0.08883 34 O 0.00434 0.01124 0.56188 35 O -0.00290 0.00655 -0.08762 36 O 0.00337 0.00666 -0.08500 37 O -0.00099 -0.01114 -0.02858 38 O -0.00100 0.03560 0.00456 39 O 0.01006 0.03499 -0.00252 40 O -0.00759 0.02376 -0.00748 41 O 0.00718 -0.00065 -0.01680 42 O 0.09760 -0.08499 -0.01739 43 O -0.09730 -0.08984 0.00386 44 O -0.00004 -0.00979 1.41338 45 O -0.00006 0.01075 1.41743 46 O -0.00000 -0.00028 1.46283 47 Ru 0.00010 -0.00302 1.64168 48 Ru 0.00019 -0.00456 -2.39384 49 Ru 0.00110 -0.04497 0.04343 50 Ru -0.00163 0.01058 -0.21706 51 Ru -0.00169 0.00399 -0.03757 52 Ru -0.00344 -0.00352 -0.01949 53 Ti -0.00043 -0.04776 0.10431 54 Ru -0.00544 0.00040 0.04269 55 Ru 0.00010 0.00303 1.64004 56 Ru 0.00030 -0.05532 -2.40617 57 Ru -0.00069 0.03666 0.00473 58 Ru -0.00185 -0.01182 -0.25316 59 Ru -0.00149 -0.01047 -0.01016 60 Ru 0.00028 0.02928 0.07401 61 Ru -0.00141 0.01407 -0.00078 62 Ru 0.00012 0.00044 1.64951 63 Ru 0.00041 0.05987 -2.40427 64 Ru 0.00077 0.00212 -0.12854 65 Ru -0.00150 -0.00362 -0.24851 66 Ru 0.00253 0.01887 -0.02378 67 Ru 0.00175 -0.02638 0.05959 68 Ru -0.00104 -0.03513 -0.04765 69 O -0.01464 0.10906 0.02085 70 O -0.00234 -0.02089 0.07515 71 O 0.02201 0.03852 0.10981 72 Ti -0.00112 0.06330 -0.10586 73 Ti -0.00139 -0.08848 0.01792 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198453 0.016681 20.149753 ( 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 0.000472 -0.042865 23.422668 ( 0.0000, 0.0000, 0.0000) 9 O 3.200002 -0.000590 22.551078 ( 0.0000, 0.0000, 0.0000) 10 O 1.224958 1.559638 21.444972 ( 0.0000, 0.0000, 0.0000) 11 O 5.174396 1.559765 21.443906 ( 0.0000, 0.0000, 0.0000) 12 O 0.002488 -0.005277 25.914542 ( 0.0000, 0.0000, 0.0000) 13 O 4.475101 1.544552 24.739622 ( 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 3.197892 3.088311 20.145269 ( 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 0.001567 3.176910 23.418354 ( 0.0000, 0.0000, 0.0000) 23 O 3.201007 3.111137 22.560292 ( 0.0000, 0.0000, 0.0000) 24 O 1.249385 4.671145 21.401992 ( 0.0000, 0.0000, 0.0000) 25 O 5.150519 4.669912 21.400655 ( 0.0000, 0.0000, 0.0000) 26 O 0.002244 3.109092 25.844629 ( 0.0000, 0.0000, 0.0000) 27 O 4.421843 4.737665 24.790112 ( 0.0000, 0.0000, 0.0000) 28 O 1.976572 4.736979 24.787733 ( 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 3.198536 6.219165 20.119223 ( 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 0.000294 6.187737 23.413648 ( 0.0000, 0.0000, 0.0000) 38 O 3.201156 6.210840 22.662543 ( 0.0000, 0.0000, 0.0000) 39 O 1.242253 7.761989 21.414960 ( 0.0000, 0.0000, 0.0000) 40 O 5.155633 7.762789 21.413895 ( 0.0000, 0.0000, 0.0000) 41 O 0.003083 6.224167 25.867855 ( 0.0000, 0.0000, 0.0000) 42 O 4.432248 7.705074 24.753655 ( 0.0000, 0.0000, 0.0000) 43 O 1.964387 7.705768 24.745703 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001514 -0.007548 21.460464 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199782 1.557906 21.445082 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197497 -0.012108 25.144997 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001395 1.534682 24.773995 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002155 3.122977 21.463087 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199570 4.649599 21.382454 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001547 4.673770 24.793732 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001240 6.213094 21.453368 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198929 7.780580 21.385008 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001049 7.784539 24.796293 ( 0.0000, 0.0000, 0.0000) 69 O 3.192702 3.099404 26.822081 ( 0.0000, 0.0000, 0.0000) 70 O 3.186045 -0.054740 26.785804 ( 0.0000, 0.0000, 0.0000) 71 O 1.921862 1.544643 24.733010 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198906 6.216205 24.503122 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198808 3.121566 25.184019 ( 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 02:14:23 -2.80 +inf -536.676670 3 1 iter: 2 02:15:26 -2.10 -2.39 -561.161013 3 1 iter: 3 02:16:29 -2.34 -1.48 -536.517773 4 1 iter: 4 02:17:31 -2.88 -2.52 -536.416127 3 1 iter: 5 02:18:34 -3.69 -2.99 -536.396538 3 1 iter: 6 02:19:36 -3.99 -3.20 -536.399428 3 1 iter: 7 02:20:38 -4.49 -3.52 -536.397967 2 1 iter: 8 02:21:40 -4.85 -3.62 -536.395061 3 1 iter: 9 02:22:43 -4.94 -3.50 -536.396888 2 1 iter: 10 02:23:45 -5.23 -3.74 -536.395974 2 1 iter: 11 02:24:48 -5.40 -3.85 -536.394461 3 1 iter: 12 02:25:51 -5.49 -3.74 -536.394954 3 1 iter: 13 02:26:53 -5.60 -3.90 -536.395109 2 1 iter: 14 02:27:55 -5.88 -4.12 -536.394447 2 1 iter: 15 02:28:58 -6.29 -3.83 -536.395282 2 1 iter: 16 02:30:00 -6.49 -4.20 -536.395008 2 1 iter: 17 02:31:03 -6.86 -4.08 -536.394929 2 1 iter: 18 02:32:05 -6.89 -4.11 -536.394936 2 1 iter: 19 02:33:08 -6.57 -4.00 -536.395563 2 1 iter: 20 02:34:10 -6.61 -4.49 -536.395299 2 1 iter: 21 02:35:12 -6.50 -4.35 -536.395821 2 1 iter: 22 02:36:15 -6.61 -4.58 -536.395745 2 1 iter: 23 02:37:18 -6.83 -4.76 -536.395769 2 1 iter: 24 02:38:20 -7.13 -4.68 -536.395710 2 1 iter: 25 02:39:23 -7.45 -4.91 -536.395841 2 1 Converged after 25 iterations. Dipole moment: (-61.207418, -39.241394, -0.681893) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.054230 Potential: -595.331452 External: +0.000000 XC: -398.124607 Entropy (-ST): -1.777120 Local: +24.894548 -------------------------- Free energy: -537.284401 Extrapolated: -536.395841 Dipole-layer corrected work functions: 5.683916, 7.752720 eV Fermi level: -6.71832 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76411 0.40835 0 335 -6.73449 0.36023 0 336 -6.72847 0.35023 0 337 -6.66220 0.24218 1 334 -6.76026 0.40222 1 335 -6.74677 0.38043 1 336 -6.72030 0.33664 1 337 -6.70793 0.31604 Gap: 0.012 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.02051 -0.33457 1 O -0.00025 0.00321 0.47450 2 O -0.44991 0.00030 -0.65207 3 O 0.44988 0.00029 -0.65211 4 O -0.00131 0.00215 0.04588 5 O 0.00533 -0.00875 0.60611 6 O -0.02331 -0.00428 -0.06622 7 O 0.02325 -0.00476 -0.06524 8 O -0.00271 0.03811 -0.01041 9 O -0.01293 -0.00533 0.05043 10 O -0.01176 -0.01888 -0.01267 11 O 0.01105 -0.01703 -0.00878 12 O 0.00033 -0.01983 -0.01410 13 O -0.06895 0.03865 0.04770 14 O 0.00004 -0.02288 -0.32871 15 O 0.00022 -0.00075 0.46992 16 O -0.45169 0.00710 -0.66419 17 O 0.45158 0.00712 -0.66421 18 O 0.00562 0.00575 0.05770 19 O 0.00675 0.01131 0.57594 20 O 0.00117 -0.00419 -0.08415 21 O -0.00093 -0.00388 -0.08261 22 O 0.00476 -0.05083 0.01398 23 O -0.00988 -0.00250 -0.03443 24 O -0.01745 -0.00213 0.01803 25 O 0.01756 -0.00123 0.02256 26 O -0.00947 0.04541 0.03490 27 O 0.08237 -0.00491 -0.00474 28 O -0.08312 -0.00208 -0.01308 29 O 0.00019 0.00582 -0.31922 30 O -0.00028 -0.00121 0.35044 31 O -0.45137 -0.00754 -0.66388 32 O 0.45119 -0.00756 -0.66394 33 O 0.00019 -0.01180 0.07019 34 O 0.00422 0.01224 0.56728 35 O -0.00307 0.00713 -0.08518 36 O 0.00347 0.00709 -0.08266 37 O -0.00044 -0.00804 -0.04213 38 O -0.00053 0.02497 -0.10765 39 O 0.00338 0.02211 0.00769 40 O -0.00178 0.01412 0.00414 41 O 0.00908 0.00036 -0.00589 42 O 0.03230 -0.04082 0.00002 43 O -0.03409 -0.05398 0.02462 44 O -0.00008 -0.00995 1.41709 45 O -0.00002 0.01098 1.42156 46 O 0.00001 -0.00018 1.46675 47 Ru 0.00010 -0.00283 1.64060 48 Ru 0.00016 -0.00503 -2.38964 49 Ru 0.00083 -0.03827 0.04563 50 Ru -0.00136 0.01002 -0.21226 51 Ru 0.00003 0.00126 -0.02915 52 Ru -0.00246 -0.02301 -0.02245 53 Ti -0.00144 -0.10007 0.08833 54 Ru -0.00601 0.00284 0.05313 55 Ru 0.00009 0.00290 1.63922 56 Ru 0.00024 -0.05584 -2.40298 57 Ru -0.00112 0.02968 0.00297 58 Ru -0.00169 -0.01097 -0.24774 59 Ru -0.00021 -0.00801 -0.00710 60 Ru 0.00076 -0.01266 0.03406 61 Ru -0.00197 0.01387 -0.00413 62 Ru 0.00011 0.00038 1.64871 63 Ru 0.00044 0.06070 -2.40042 64 Ru 0.00093 0.00101 -0.13313 65 Ru -0.00144 -0.00376 -0.24398 66 Ru 0.00295 0.01425 -0.04503 67 Ru 0.00115 0.03185 0.03243 68 Ru 0.00016 -0.03246 -0.04341 69 O -0.00570 0.10333 0.00604 70 O -0.00279 -0.03185 0.04063 71 O 0.07168 0.03301 0.08399 72 Ti -0.00222 0.00621 0.03839 73 Ti -0.00349 -0.00058 0.01896 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198295 0.018389 20.150342 ( 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 0.000481 -0.041399 23.422812 ( 0.0000, 0.0000, 0.0000) 9 O 3.199420 -0.001302 22.548360 ( 0.0000, 0.0000, 0.0000) 10 O 1.224859 1.559118 21.445892 ( 0.0000, 0.0000, 0.0000) 11 O 5.174392 1.559211 21.445052 ( 0.0000, 0.0000, 0.0000) 12 O 0.002649 -0.005785 25.911636 ( 0.0000, 0.0000, 0.0000) 13 O 4.473534 1.545884 24.744320 ( 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 3.197914 3.086472 20.145662 ( 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 0.001823 3.173941 23.420029 ( 0.0000, 0.0000, 0.0000) 23 O 3.200907 3.110934 22.557625 ( 0.0000, 0.0000, 0.0000) 24 O 1.248958 4.670803 21.401403 ( 0.0000, 0.0000, 0.0000) 25 O 5.150877 4.669520 21.400363 ( 0.0000, 0.0000, 0.0000) 26 O 0.001966 3.110264 25.848142 ( 0.0000, 0.0000, 0.0000) 27 O 4.423243 4.737940 24.786199 ( 0.0000, 0.0000, 0.0000) 28 O 1.974965 4.737236 24.783651 ( 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 3.198567 6.219026 20.120331 ( 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 0.000225 6.187995 23.413505 ( 0.0000, 0.0000, 0.0000) 38 O 3.201091 6.212102 22.660754 ( 0.0000, 0.0000, 0.0000) 39 O 1.242161 7.762984 21.414618 ( 0.0000, 0.0000, 0.0000) 40 O 5.155714 7.763557 21.413373 ( 0.0000, 0.0000, 0.0000) 41 O 0.003136 6.223796 25.870036 ( 0.0000, 0.0000, 0.0000) 42 O 4.434317 7.703004 24.751263 ( 0.0000, 0.0000, 0.0000) 43 O 1.962195 7.703495 24.744207 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001433 -0.007423 21.460563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199607 1.557780 21.444454 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197422 -0.013364 25.152531 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001222 1.536196 24.776111 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002091 3.122593 21.463531 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199542 4.649891 21.382900 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001512 4.674223 24.794886 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001253 6.213519 21.453202 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198888 7.780280 21.384953 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001026 7.781965 24.795378 ( 0.0000, 0.0000, 0.0000) 69 O 3.192130 3.105281 26.824295 ( 0.0000, 0.0000, 0.0000) 70 O 3.185886 -0.056140 26.791923 ( 0.0000, 0.0000, 0.0000) 71 O 1.923114 1.545561 24.738741 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198894 6.217856 24.497235 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198741 3.118576 25.186208 ( 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 02:41:41 -2.92 +inf -536.667421 3 1 iter: 2 02:42:44 -1.95 -2.33 -569.079052 3 1 iter: 3 02:43:46 -2.54 -1.33 -541.890123 4 1 iter: 4 02:44:49 -2.34 -1.77 -536.454828 3 1 iter: 5 02:45:51 -3.18 -2.77 -536.428736 3 1 iter: 6 02:46:53 -3.83 -2.90 -536.412590 3 1 iter: 7 02:47:55 -4.00 -3.22 -536.398243 3 1 iter: 8 02:48:58 -4.71 -3.27 -536.404629 3 1 iter: 9 02:50:01 -4.74 -3.44 -536.404439 3 1 iter: 10 02:51:03 -5.04 -3.36 -536.398433 2 1 iter: 11 02:52:06 -5.25 -3.81 -536.400876 2 1 iter: 12 02:53:08 -5.46 -3.51 -536.400767 3 1 iter: 13 02:54:10 -5.28 -3.60 -536.398479 2 1 iter: 14 02:55:13 -5.47 -3.85 -536.397442 2 1 iter: 15 02:56:15 -5.63 -4.17 -536.397596 2 1 iter: 16 02:57:18 -5.81 -4.20 -536.396161 2 1 iter: 17 02:58:20 -6.31 -3.85 -536.396922 2 1 iter: 18 02:59:22 -6.37 -4.22 -536.397599 2 1 iter: 19 03:00:25 -6.56 -4.17 -536.396786 2 1 iter: 20 03:01:27 -6.65 -4.17 -536.396953 2 1 iter: 21 03:02:30 -6.69 -4.29 -536.397322 2 1 iter: 22 03:03:32 -7.07 -4.72 -536.397344 2 1 iter: 23 03:04:35 -7.05 -4.77 -536.397786 2 1 iter: 24 03:05:37 -7.52 -4.45 -536.397434 2 1 Converged after 24 iterations. Dipole moment: (-61.200034, -39.226501, -0.681925) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.262996 Potential: -595.494867 External: +0.000000 XC: -398.169621 Entropy (-ST): -1.780335 Local: +24.894226 -------------------------- Free energy: -537.287602 Extrapolated: -536.397434 Dipole-layer corrected work functions: 5.684209, 7.753110 eV Fermi level: -6.71866 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76304 0.40611 0 335 -6.73406 0.35896 0 336 -6.72700 0.34722 0 337 -6.66252 0.24215 1 334 -6.75869 0.39917 1 335 -6.74665 0.37968 1 336 -6.72012 0.33577 1 337 -6.70722 0.31429 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.02099 -0.33544 1 O -0.00019 0.00285 0.47578 2 O -0.45010 0.00027 -0.65207 3 O 0.45006 0.00028 -0.65210 4 O 0.00000 -0.01005 0.01989 5 O 0.00498 -0.00689 0.60339 6 O -0.02263 -0.00466 -0.06836 7 O 0.02257 -0.00504 -0.06754 8 O -0.00274 0.04216 0.00106 9 O -0.00718 0.00465 0.07390 10 O -0.01749 -0.01346 -0.01916 11 O 0.01527 -0.01198 -0.01549 12 O -0.00129 -0.03042 -0.02362 13 O -0.06497 0.02073 0.04554 14 O 0.00004 -0.02280 -0.32959 15 O 0.00022 -0.00040 0.47175 16 O -0.45178 0.00713 -0.66426 17 O 0.45167 0.00715 -0.66429 18 O 0.00536 0.02577 0.04511 19 O 0.00614 0.00781 0.57801 20 O -0.00027 -0.00424 -0.08209 21 O 0.00058 -0.00386 -0.08059 22 O 0.00272 -0.04442 0.01415 23 O -0.01565 -0.00306 0.01037 24 O -0.01745 -0.00049 0.02621 25 O 0.01815 0.00071 0.02972 26 O -0.00819 0.04527 0.02133 27 O 0.04885 -0.01627 -0.00565 28 O -0.04983 -0.00834 -0.01657 29 O 0.00018 0.00532 -0.32010 30 O -0.00029 -0.00110 0.35136 31 O -0.45144 -0.00754 -0.66394 32 O 0.45128 -0.00754 -0.66398 33 O 0.00001 -0.01082 0.03790 34 O 0.00427 0.01420 0.56693 35 O -0.00445 0.00732 -0.08251 36 O 0.00483 0.00709 -0.08010 37 O -0.00004 0.00057 -0.04579 38 O -0.00335 0.01483 -0.13022 39 O 0.00031 0.01039 0.00826 40 O 0.00008 0.00702 0.00640 41 O 0.00667 -0.00293 0.01061 42 O -0.03251 -0.01783 0.01114 43 O 0.02917 -0.03488 0.03484 44 O -0.00013 -0.00996 1.41506 45 O 0.00000 0.01103 1.41955 46 O 0.00002 -0.00014 1.46462 47 Ru 0.00010 -0.00266 1.64026 48 Ru 0.00017 -0.00500 -2.39167 49 Ru 0.00065 -0.03406 0.04732 50 Ru -0.00123 0.01044 -0.21276 51 Ru 0.00082 0.00458 -0.01620 52 Ru -0.00096 -0.03058 -0.01180 53 Ti -0.00158 -0.11291 0.04395 54 Ru -0.00374 0.00303 0.03747 55 Ru 0.00008 0.00288 1.63897 56 Ru 0.00019 -0.05593 -2.40540 57 Ru -0.00112 0.02588 0.00440 58 Ru -0.00164 -0.01166 -0.24825 59 Ru 0.00089 -0.00890 0.00063 60 Ru 0.00115 -0.03163 -0.00782 61 Ru -0.00226 0.00002 -0.01819 62 Ru 0.00012 0.00024 1.64846 63 Ru 0.00046 0.06074 -2.40247 64 Ru 0.00093 0.00009 -0.12610 65 Ru -0.00149 -0.00336 -0.24601 66 Ru 0.00248 0.00565 -0.05274 67 Ru 0.00089 0.05763 -0.00285 68 Ru -0.00049 -0.01404 -0.04560 69 O 0.00723 0.09158 0.00166 70 O 0.00128 -0.05419 0.05946 71 O 0.07688 0.02253 0.05496 72 Ti -0.00266 -0.04407 0.11434 73 Ti -0.00487 0.05594 0.01023 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198088 0.020486 20.151039 ( 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 0.000469 -0.038770 23.423302 ( 0.0000, 0.0000, 0.0000) 9 O 3.198594 -0.002113 22.545618 ( 0.0000, 0.0000, 0.0000) 10 O 1.224388 1.558331 21.446910 ( 0.0000, 0.0000, 0.0000) 11 O 5.174669 1.558383 21.446438 ( 0.0000, 0.0000, 0.0000) 12 O 0.002816 -0.007046 25.907034 ( 0.0000, 0.0000, 0.0000) 13 O 4.470404 1.547604 24.751576 ( 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 3.198000 3.084452 20.146489 ( 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 0.002187 3.169297 23.422600 ( 0.0000, 0.0000, 0.0000) 23 O 3.200492 3.110653 22.554727 ( 0.0000, 0.0000, 0.0000) 24 O 1.248169 4.670356 21.400984 ( 0.0000, 0.0000, 0.0000) 25 O 5.151583 4.669014 21.400384 ( 0.0000, 0.0000, 0.0000) 26 O 0.001498 3.112535 25.853287 ( 0.0000, 0.0000, 0.0000) 27 O 4.425587 4.737626 24.780414 ( 0.0000, 0.0000, 0.0000) 28 O 1.972310 4.737078 24.777470 ( 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 3.198607 6.218722 20.121778 ( 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 0.000131 6.188529 23.412723 ( 0.0000, 0.0000, 0.0000) 38 O 3.200915 6.213842 22.655878 ( 0.0000, 0.0000, 0.0000) 39 O 1.241961 7.764288 21.414240 ( 0.0000, 0.0000, 0.0000) 40 O 5.155876 7.764578 21.412745 ( 0.0000, 0.0000, 0.0000) 41 O 0.003265 6.223111 25.873653 ( 0.0000, 0.0000, 0.0000) 42 O 4.435881 7.700620 24.748042 ( 0.0000, 0.0000, 0.0000) 43 O 1.960366 7.700539 24.742570 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001340 -0.007160 21.460835 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199370 1.557222 21.443557 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197297 -0.016805 25.163134 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000967 1.538404 24.779293 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002026 3.121955 21.464327 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199517 4.649586 21.382675 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001436 4.674658 24.796297 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001288 6.214031 21.452250 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198832 7.780901 21.384121 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000977 7.778407 24.793675 ( 0.0000, 0.0000, 0.0000) 69 O 3.191625 3.114496 26.827498 ( 0.0000, 0.0000, 0.0000) 70 O 3.185741 -0.059121 26.801708 ( 0.0000, 0.0000, 0.0000) 71 O 1.926103 1.546833 24.747144 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198842 6.218830 24.491611 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198567 3.116220 25.189341 ( 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 03:07:58 -2.67 +inf -536.423445 3 1 iter: 2 03:09:00 -2.77 -2.77 -540.145001 3 1 iter: 3 03:10:03 -2.94 -1.85 -536.472910 3 1 iter: 4 03:11:06 -3.55 -2.64 -536.407850 3 1 iter: 5 03:12:08 -4.40 -3.15 -536.405431 3 1 iter: 6 03:13:11 -4.77 -3.37 -536.402304 2 1 iter: 7 03:14:13 -4.86 -3.48 -536.400315 3 1 iter: 8 03:15:16 -5.05 -3.61 -536.398582 2 1 iter: 9 03:16:18 -5.07 -3.75 -536.396793 2 1 iter: 10 03:17:21 -5.41 -3.30 -536.400821 3 1 iter: 11 03:18:24 -5.46 -3.56 -536.401016 3 1 iter: 12 03:19:27 -5.35 -3.65 -536.396981 3 1 iter: 13 03:20:29 -5.52 -3.84 -536.397200 2 1 iter: 14 03:21:32 -5.93 -3.81 -536.397237 2 1 iter: 15 03:22:33 -6.25 -3.87 -536.398486 2 1 iter: 16 03:23:36 -6.52 -4.29 -536.397684 2 1 iter: 17 03:24:38 -6.34 -4.06 -536.398757 2 1 iter: 18 03:25:41 -6.99 -4.39 -536.398294 2 1 iter: 19 03:26:43 -7.01 -4.52 -536.398520 2 1 iter: 20 03:27:46 -6.86 -4.61 -536.398655 2 1 iter: 21 03:28:49 -7.25 -4.51 -536.398475 2 1 iter: 22 03:29:51 -7.68 -4.84 -536.398463 2 1 Converged after 22 iterations. Dipole moment: (-61.184505, -39.028533, -0.683142) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.306022 Potential: -595.527246 External: +0.000000 XC: -398.177789 Entropy (-ST): -1.784907 Local: +24.893004 -------------------------- Free energy: -537.290916 Extrapolated: -536.398463 Dipole-layer corrected work functions: 5.683958, 7.756551 eV Fermi level: -6.72025 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76219 0.40223 0 335 -6.73437 0.35682 0 336 -6.72739 0.34522 0 337 -6.66403 0.24202 1 334 -6.75793 0.39540 1 335 -6.74751 0.37847 1 336 -6.72037 0.33353 1 337 -6.70729 0.31175 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00012 0.02143 -0.33455 1 O -0.00010 0.00199 0.47721 2 O -0.44996 0.00021 -0.65196 3 O 0.44989 0.00022 -0.65196 4 O 0.00153 -0.02399 -0.01829 5 O 0.00462 -0.00558 0.60204 6 O -0.02179 -0.00479 -0.07008 7 O 0.02176 -0.00497 -0.06935 8 O -0.00200 0.03380 0.01891 9 O 0.00255 0.01868 0.09966 10 O -0.01489 -0.00503 -0.02728 11 O 0.01134 -0.00394 -0.02330 12 O -0.00137 -0.04674 -0.02953 13 O -0.02685 -0.00871 0.05050 14 O 0.00006 -0.02259 -0.32883 15 O 0.00019 0.00028 0.47378 16 O -0.45154 0.00722 -0.66413 17 O 0.45144 0.00724 -0.66418 18 O 0.00442 0.04870 0.01640 19 O 0.00536 0.00452 0.58405 20 O -0.00217 -0.00431 -0.07938 21 O 0.00259 -0.00390 -0.07785 22 O -0.00086 -0.01027 0.00158 23 O -0.01767 -0.00703 0.06132 24 O -0.01337 -0.00071 0.03273 25 O 0.01404 0.00091 0.03494 26 O -0.00034 0.02446 -0.02433 27 O -0.01987 -0.01995 0.00860 28 O 0.01740 -0.01287 0.00632 29 O 0.00016 0.00466 -0.31994 30 O -0.00030 -0.00087 0.35170 31 O -0.45120 -0.00753 -0.66377 32 O 0.45105 -0.00753 -0.66380 33 O -0.00013 -0.00779 -0.00717 34 O 0.00437 0.01622 0.56440 35 O -0.00606 0.00726 -0.07901 36 O 0.00644 0.00682 -0.07671 37 O 0.00027 0.00972 -0.04737 38 O -0.01222 -0.00795 -0.06673 39 O 0.00013 -0.00258 0.00618 40 O -0.00127 -0.00095 0.00742 41 O -0.00024 -0.00328 0.01792 42 O -0.09154 0.00146 0.03400 43 O 0.09429 -0.00988 0.04519 44 O -0.00019 -0.00997 1.41656 45 O 0.00002 0.01093 1.42098 46 O 0.00005 0.00002 1.46539 47 Ru 0.00011 -0.00264 1.64061 48 Ru 0.00020 -0.00489 -2.38942 49 Ru 0.00031 -0.02766 0.04684 50 Ru -0.00108 0.01101 -0.21022 51 Ru 0.00119 0.00721 0.00270 52 Ru 0.00054 -0.02599 0.01328 53 Ti -0.00259 -0.09173 0.01198 54 Ru 0.00065 0.01038 0.02512 55 Ru 0.00006 0.00293 1.63939 56 Ru 0.00015 -0.05529 -2.40269 57 Ru -0.00100 0.02051 0.00800 58 Ru -0.00163 -0.01382 -0.24734 59 Ru 0.00176 -0.01101 0.01216 60 Ru 0.00129 -0.03716 -0.03656 61 Ru -0.00332 -0.00466 -0.02320 62 Ru 0.00012 0.00017 1.64903 63 Ru 0.00047 0.05994 -2.39975 64 Ru 0.00083 -0.00120 -0.11604 65 Ru -0.00160 -0.00156 -0.24718 66 Ru 0.00139 -0.00201 -0.04784 67 Ru 0.00065 0.06126 -0.02668 68 Ru -0.00213 -0.01222 -0.03336 69 O 0.00310 0.06511 0.00476 70 O 0.00864 -0.07678 0.03824 71 O 0.04060 -0.00340 0.03524 72 Ti -0.00230 -0.09273 0.13624 73 Ti -0.00635 0.09908 0.00508 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198031 0.020626 20.151558 ( 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 0.000399 -0.037058 23.423484 ( 0.0000, 0.0000, 0.0000) 9 O 3.198309 -0.002036 22.547333 ( 0.0000, 0.0000, 0.0000) 10 O 1.224013 1.557779 21.446458 ( 0.0000, 0.0000, 0.0000) 11 O 5.174939 1.557865 21.446201 ( 0.0000, 0.0000, 0.0000) 12 O 0.002866 -0.008340 25.905324 ( 0.0000, 0.0000, 0.0000) 13 O 4.468586 1.548367 24.754925 ( 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 3.198176 3.084789 20.147664 ( 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 0.002310 3.167340 23.423379 ( 0.0000, 0.0000, 0.0000) 23 O 3.199991 3.110367 22.554508 ( 0.0000, 0.0000, 0.0000) 24 O 1.247516 4.670165 21.401642 ( 0.0000, 0.0000, 0.0000) 25 O 5.152229 4.668853 21.401248 ( 0.0000, 0.0000, 0.0000) 26 O 0.001299 3.113958 25.854307 ( 0.0000, 0.0000, 0.0000) 27 O 4.426679 4.737300 24.779106 ( 0.0000, 0.0000, 0.0000) 28 O 1.971030 4.736923 24.775977 ( 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 3.198621 6.218384 20.123043 ( 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 0.000106 6.188752 23.411199 ( 0.0000, 0.0000, 0.0000) 38 O 3.200625 6.214494 22.653454 ( 0.0000, 0.0000, 0.0000) 39 O 1.242033 7.764943 21.414315 ( 0.0000, 0.0000, 0.0000) 40 O 5.155815 7.765070 21.412730 ( 0.0000, 0.0000, 0.0000) 41 O 0.003387 6.222963 25.874514 ( 0.0000, 0.0000, 0.0000) 42 O 4.435497 7.699411 24.747748 ( 0.0000, 0.0000, 0.0000) 43 O 1.960694 7.698892 24.743171 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001328 -0.006938 21.460476 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199289 1.556420 21.443444 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197205 -0.020081 25.166735 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000858 1.539053 24.781111 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002037 3.121458 21.464621 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199549 4.649003 21.382850 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001333 4.674846 24.796097 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001361 6.214350 21.450716 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198852 7.782177 21.384312 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000919 7.777003 24.792039 ( 0.0000, 0.0000, 0.0000) 69 O 3.191450 3.118991 26.828425 ( 0.0000, 0.0000, 0.0000) 70 O 3.185831 -0.061492 26.805256 ( 0.0000, 0.0000, 0.0000) 71 O 1.928105 1.547485 24.750843 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198769 6.217777 24.492479 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.198370 3.116832 25.190240 ( 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 03:32:11 -3.36 +inf -536.441604 3 1 iter: 2 03:33:14 -2.63 -2.67 -543.690461 3 1 iter: 3 03:34:18 -2.78 -1.69 -536.420678 3 1 iter: 4 03:35:21 -3.59 -3.07 -536.406430 3 1 iter: 5 03:36:23 -4.18 -3.35 -536.403722 3 1 iter: 6 03:37:25 -4.61 -3.61 -536.400549 3 1 iter: 7 03:38:28 -5.12 -3.81 -536.400811 2 1 iter: 8 03:39:31 -5.40 -3.91 -536.401087 2 1 iter: 9 03:40:34 -5.75 -3.81 -536.399756 2 1 iter: 10 03:41:35 -6.15 -4.09 -536.399831 2 1 iter: 11 03:42:38 -6.06 -4.16 -536.399662 2 1 iter: 12 03:43:40 -6.12 -4.26 -536.398786 2 1 iter: 13 03:44:42 -6.63 -4.11 -536.398973 2 1 iter: 14 03:45:45 -6.99 -4.30 -536.399292 2 1 iter: 15 03:46:48 -7.07 -4.36 -536.399010 2 1 iter: 16 03:47:50 -7.17 -4.38 -536.399115 2 1 iter: 17 03:48:53 -7.36 -4.42 -536.399292 2 1 iter: 18 03:49:55 -7.61 -4.66 -536.399454 2 1 Converged after 18 iterations. Dipole moment: (-61.176736, -38.726052, -0.683512) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.141810 Potential: -595.391541 External: +0.000000 XC: -398.147216 Entropy (-ST): -1.787775 Local: +24.891381 -------------------------- Free energy: -537.293341 Extrapolated: -536.399454 Dipole-layer corrected work functions: 5.684186, 7.757902 eV Fermi level: -6.72104 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76239 0.40128 0 335 -6.73514 0.35679 0 336 -6.72876 0.34619 0 337 -6.66451 0.24155 1 334 -6.75817 0.39452 1 335 -6.74806 0.37809 1 336 -6.72046 0.33236 1 337 -6.70750 0.31079 No gap Forces in eV/Ang: 0 O 0.00013 0.02160 -0.33411 1 O -0.00003 0.00187 0.47705 2 O -0.45039 0.00019 -0.65185 3 O 0.45028 0.00019 -0.65184 4 O 0.00228 -0.01997 -0.03441 5 O 0.00434 -0.00741 0.59808 6 O -0.02229 -0.00415 -0.06864 7 O 0.02239 -0.00404 -0.06776 8 O -0.00079 0.02261 0.02311 9 O 0.00298 0.02659 0.10113 10 O -0.00340 -0.00028 -0.02799 11 O -0.00003 0.00045 -0.02372 12 O -0.00118 -0.04465 -0.04076 13 O 0.00747 -0.01404 0.06006 14 O 0.00008 -0.02270 -0.32835 15 O 0.00008 0.00017 0.47402 16 O -0.45193 0.00723 -0.66387 17 O 0.45182 0.00725 -0.66393 18 O 0.00317 0.03635 -0.00791 19 O 0.00507 0.00461 0.58577 20 O -0.00345 -0.00408 -0.07768 21 O 0.00398 -0.00381 -0.07596 22 O -0.00162 -0.00865 -0.00079 23 O -0.01353 -0.01293 0.06122 24 O -0.00879 -0.00424 0.02714 25 O 0.00925 -0.00365 0.03079 26 O 0.00253 0.01171 -0.03227 27 O -0.04313 -0.01486 0.00786 28 O 0.04053 -0.01071 0.00681 29 O 0.00016 0.00449 -0.31973 30 O -0.00026 -0.00094 0.35173 31 O -0.45161 -0.00751 -0.66368 32 O 0.45145 -0.00750 -0.66371 33 O -0.00004 -0.00295 -0.02976 34 O 0.00456 0.01752 0.55830 35 O -0.00687 0.00648 -0.07656 36 O 0.00731 0.00593 -0.07430 37 O 0.00003 0.01878 -0.03304 38 O -0.01396 -0.01647 0.00631 39 O 0.00087 -0.00392 -0.00031 40 O -0.00247 -0.00037 0.00230 41 O -0.00342 -0.00612 0.01480 42 O -0.08166 -0.00143 0.03404 43 O 0.08583 -0.00752 0.04071 44 O -0.00019 -0.00982 1.41409 45 O -0.00001 0.01068 1.41779 46 O 0.00007 -0.00001 1.46207 47 Ru 0.00011 -0.00253 1.64181 48 Ru 0.00026 -0.00428 -2.39089 49 Ru 0.00015 -0.02643 0.04809 50 Ru -0.00115 0.01229 -0.21128 51 Ru 0.00041 0.00438 0.01662 52 Ru 0.00110 -0.01167 0.03277 53 Ti -0.00265 -0.05235 0.00393 54 Ru 0.00381 0.00679 0.00776 55 Ru 0.00006 0.00286 1.64044 56 Ru 0.00017 -0.05503 -2.40305 57 Ru -0.00065 0.01994 0.01688 58 Ru -0.00171 -0.01641 -0.24893 59 Ru 0.00136 -0.01001 0.01542 60 Ru 0.00079 -0.02228 -0.02892 61 Ru -0.00342 0.00369 -0.02850 62 Ru 0.00013 0.00010 1.65003 63 Ru 0.00044 0.05918 -2.40055 64 Ru 0.00063 -0.00071 -0.10139 65 Ru -0.00177 -0.00012 -0.25050 66 Ru 0.00029 -0.00336 -0.02760 67 Ru 0.00022 0.03603 -0.01996 68 Ru -0.00241 -0.01513 -0.02357 69 O -0.00571 0.07604 0.01822 70 O 0.01159 -0.07207 0.02798 71 O 0.00007 -0.00900 0.04375 72 Ti -0.00061 -0.08844 0.06970 73 Ti -0.00582 0.07928 0.00436 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197883 0.021527 20.151602 ( 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 0.000239 -0.031428 23.424746 ( 0.0000, 0.0000, 0.0000) 9 O 3.197394 -0.001366 22.553129 ( 0.0000, 0.0000, 0.0000) 10 O 1.223155 1.556229 21.445136 ( 0.0000, 0.0000, 0.0000) 11 O 5.175364 1.556387 21.445668 ( 0.0000, 0.0000, 0.0000) 12 O 0.003052 -0.013067 25.897949 ( 0.0000, 0.0000, 0.0000) 13 O 4.463875 1.550289 24.767961 ( 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 3.198670 3.085318 20.149969 ( 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 0.002700 3.160373 23.426315 ( 0.0000, 0.0000, 0.0000) 23 O 3.198381 3.109064 22.554246 ( 0.0000, 0.0000, 0.0000) 24 O 1.245472 4.669284 21.403534 ( 0.0000, 0.0000, 0.0000) 25 O 5.154237 4.668011 21.403971 ( 0.0000, 0.0000, 0.0000) 26 O 0.000767 3.118168 25.857932 ( 0.0000, 0.0000, 0.0000) 27 O 4.428589 4.735903 24.773328 ( 0.0000, 0.0000, 0.0000) 28 O 1.968463 4.736040 24.769591 ( 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 3.198679 6.217501 20.125310 ( 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 0.000003 6.190289 23.406815 ( 0.0000, 0.0000, 0.0000) 38 O 3.199453 6.216219 22.647491 ( 0.0000, 0.0000, 0.0000) 39 O 1.242140 7.766975 21.414130 ( 0.0000, 0.0000, 0.0000) 40 O 5.155667 7.766733 21.412319 ( 0.0000, 0.0000, 0.0000) 41 O 0.003519 6.222144 25.878471 ( 0.0000, 0.0000, 0.0000) 42 O 4.433351 7.695779 24.746238 ( 0.0000, 0.0000, 0.0000) 43 O 1.962723 7.693955 24.744510 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001250 -0.006214 21.460469 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199030 1.554230 21.444160 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196860 -0.029604 25.179833 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000661 1.541637 24.786623 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002063 3.119712 21.466170 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199629 4.647333 21.382639 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000960 4.675755 24.795410 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001531 6.215217 21.446499 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198869 7.785830 21.384109 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000692 7.771694 24.787016 ( 0.0000, 0.0000, 0.0000) 69 O 3.190416 3.135782 26.832843 ( 0.0000, 0.0000, 0.0000) 70 O 3.186348 -0.070075 26.818353 ( 0.0000, 0.0000, 0.0000) 71 O 1.933225 1.549056 24.764720 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198598 6.213604 24.493326 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197686 3.118725 25.193854 ( 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 03:52:14 -2.34 +inf -536.415788 3 1 iter: 2 03:53:17 -2.69 -2.78 -540.106628 3 1 iter: 3 03:54:19 -2.92 -1.85 -536.427860 3 1 iter: 4 03:55:22 -3.58 -2.83 -536.404483 3 1 iter: 5 03:56:25 -4.29 -3.22 -536.404464 3 1 iter: 6 03:57:27 -4.52 -3.40 -536.400047 2 1 iter: 7 03:58:30 -4.68 -3.52 -536.401584 3 1 iter: 8 03:59:31 -4.96 -3.54 -536.398775 2 1 iter: 9 04:00:34 -5.28 -3.64 -536.399764 2 1 iter: 10 04:01:36 -5.23 -3.60 -536.404568 3 1 iter: 11 04:02:39 -5.25 -3.35 -536.401473 3 1 iter: 12 04:03:41 -5.36 -3.72 -536.398023 3 1 iter: 13 04:04:44 -5.74 -3.69 -536.399736 2 1 iter: 14 04:05:46 -6.07 -4.15 -536.398854 2 1 iter: 15 04:06:49 -6.16 -3.95 -536.399035 2 1 iter: 16 04:07:51 -6.52 -4.00 -536.399686 2 1 iter: 17 04:08:54 -6.51 -4.10 -536.399436 2 1 iter: 18 04:09:56 -7.00 -4.19 -536.399277 2 1 iter: 19 04:10:59 -6.56 -4.19 -536.400695 2 1 iter: 20 04:12:01 -6.68 -4.16 -536.399717 2 1 iter: 21 04:13:04 -6.65 -4.56 -536.400047 2 1 iter: 22 04:14:07 -6.81 -4.59 -536.400227 2 1 iter: 23 04:15:09 -7.25 -4.36 -536.399944 2 1 iter: 24 04:16:12 -7.45 -4.76 -536.399957 2 1 Converged after 24 iterations. Dipole moment: (-61.144196, -37.758229, -0.686525) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.734420 Potential: -595.082489 External: +0.000000 XC: -398.045081 Entropy (-ST): -1.795518 Local: +24.890952 -------------------------- Free energy: -537.297716 Extrapolated: -536.399957 Dipole-layer corrected work functions: 5.683691, 7.766549 eV Fermi level: -6.72512 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76373 0.39690 0 335 -6.73838 0.35540 0 336 -6.73512 0.34998 0 337 -6.66798 0.24060 1 334 -6.76131 0.39301 1 335 -6.75136 0.37682 1 336 -6.72275 0.32939 1 337 -6.70730 0.30372 No gap Forces in eV/Ang: 0 O 0.00020 0.02164 -0.33259 1 O 0.00016 0.00090 0.47702 2 O -0.44967 0.00026 -0.65211 3 O 0.44945 0.00022 -0.65207 4 O 0.00410 -0.01365 -0.05345 5 O 0.00390 -0.01071 0.59381 6 O -0.02138 -0.00245 -0.06918 7 O 0.02179 -0.00184 -0.06768 8 O 0.00202 -0.01277 0.04048 9 O 0.00991 0.03757 0.06935 10 O 0.02116 0.00982 -0.02897 11 O -0.02360 0.01158 -0.02525 12 O -0.00571 -0.05208 -0.06207 13 O 0.09229 -0.03035 0.03954 14 O 0.00010 -0.02251 -0.32664 15 O -0.00021 0.00053 0.47558 16 O -0.45109 0.00728 -0.66360 17 O 0.45095 0.00733 -0.66372 18 O -0.00045 0.01438 -0.04655 19 O 0.00411 0.00485 0.59495 20 O -0.00656 -0.00423 -0.07603 21 O 0.00740 -0.00414 -0.07392 22 O -0.00246 -0.02992 -0.01717 23 O 0.00055 -0.01708 0.05948 24 O 0.00571 -0.01046 0.01635 25 O -0.01057 -0.00947 0.01713 26 O 0.00807 -0.00258 -0.04595 27 O -0.07706 -0.01633 0.02107 28 O 0.07369 -0.01767 0.01762 29 O 0.00017 0.00377 -0.32135 30 O -0.00014 -0.00128 0.35166 31 O -0.45090 -0.00760 -0.66383 32 O 0.45075 -0.00759 -0.66390 33 O 0.00004 0.00618 -0.05699 34 O 0.00475 0.01923 0.54424 35 O -0.00716 0.00508 -0.07467 36 O 0.00781 0.00434 -0.07240 37 O 0.00047 0.03030 0.00978 38 O -0.00495 -0.03613 0.11058 39 O 0.00876 -0.01145 -0.01169 40 O -0.01123 -0.00543 -0.00426 41 O -0.01275 -0.01322 0.00623 42 O -0.03433 0.01617 0.04980 43 O 0.04267 0.02941 0.03643 44 O -0.00019 -0.00973 1.41910 45 O -0.00006 0.01053 1.42091 46 O 0.00016 -0.00034 1.46434 47 Ru 0.00013 -0.00257 1.64037 48 Ru 0.00044 -0.00203 -2.38576 49 Ru -0.00057 -0.02167 0.04258 50 Ru -0.00121 0.01541 -0.20861 51 Ru -0.00067 0.00347 0.03531 52 Ru 0.00133 0.01761 0.06388 53 Ti 0.00090 0.05690 -0.02412 54 Ru 0.00435 0.00455 -0.02878 55 Ru 0.00004 0.00319 1.63854 56 Ru 0.00024 -0.05408 -2.39491 57 Ru 0.00053 0.01969 0.03244 58 Ru -0.00198 -0.02713 -0.25166 59 Ru 0.00066 -0.00623 0.01465 60 Ru -0.00201 0.01824 -0.00181 61 Ru -0.00211 0.01648 -0.02037 62 Ru 0.00015 -0.00025 1.64848 63 Ru 0.00033 0.05626 -2.39363 64 Ru 0.00006 -0.00143 -0.07675 65 Ru -0.00218 0.00786 -0.25759 66 Ru -0.00202 -0.01026 0.01707 67 Ru -0.00139 -0.02728 0.00710 68 Ru -0.00185 -0.03058 0.02411 69 O -0.00373 0.08875 0.01088 70 O -0.01656 -0.05218 0.03223 71 O -0.09938 -0.01671 0.03037 72 Ti -0.00082 -0.04465 -0.05595 73 Ti -0.00329 0.03167 0.02908 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197905 0.021664 20.150564 ( 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 0.000236 -0.029953 23.426015 ( 0.0000, 0.0000, 0.0000) 9 O 3.197285 -0.000650 22.555395 ( 0.0000, 0.0000, 0.0000) 10 O 1.223101 1.556000 21.444497 ( 0.0000, 0.0000, 0.0000) 11 O 5.175230 1.556193 21.445326 ( 0.0000, 0.0000, 0.0000) 12 O 0.002993 -0.015399 25.894423 ( 0.0000, 0.0000, 0.0000) 13 O 4.463656 1.550158 24.772688 ( 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 3.198780 3.085651 20.149725 ( 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 0.002785 3.157775 23.427065 ( 0.0000, 0.0000, 0.0000) 23 O 3.197898 3.108505 22.555280 ( 0.0000, 0.0000, 0.0000) 24 O 1.245002 4.668889 21.404272 ( 0.0000, 0.0000, 0.0000) 25 O 5.154605 4.667634 21.404952 ( 0.0000, 0.0000, 0.0000) 26 O 0.000729 3.119463 25.858698 ( 0.0000, 0.0000, 0.0000) 27 O 4.428032 4.734791 24.771446 ( 0.0000, 0.0000, 0.0000) 28 O 1.968791 4.735092 24.767461 ( 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 3.198694 6.217355 20.124696 ( 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 -0.000023 6.191286 23.405792 ( 0.0000, 0.0000, 0.0000) 38 O 3.199039 6.216075 22.646287 ( 0.0000, 0.0000, 0.0000) 39 O 1.242215 7.767258 21.413870 ( 0.0000, 0.0000, 0.0000) 40 O 5.155512 7.767042 21.412117 ( 0.0000, 0.0000, 0.0000) 41 O 0.003332 6.221558 25.880335 ( 0.0000, 0.0000, 0.0000) 42 O 4.431760 7.695520 24.746344 ( 0.0000, 0.0000, 0.0000) 43 O 1.964396 7.693487 24.745251 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001220 -0.005939 21.461311 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198968 1.553921 21.445247 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196771 -0.031737 25.183924 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000659 1.542745 24.787843 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002080 3.119137 21.466998 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199608 4.646882 21.381937 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000824 4.676219 24.795258 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001534 6.215215 21.445562 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198833 7.786637 21.383475 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000598 7.769465 24.786199 ( 0.0000, 0.0000, 0.0000) 69 O 3.190112 3.142332 26.834536 ( 0.0000, 0.0000, 0.0000) 70 O 3.186201 -0.073595 26.823357 ( 0.0000, 0.0000, 0.0000) 71 O 1.933499 1.549064 24.769503 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198529 6.211450 24.492885 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197433 3.120362 25.195713 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:18:30 -3.16 +inf -536.789337 3 1 iter: 2 04:19:32 -1.78 -2.24 -582.742371 35 1 iter: 3 04:20:35 -2.48 -1.27 -547.144267 4 1 iter: 4 04:21:37 -2.20 -1.62 -536.519368 4 1 iter: 5 04:22:40 -2.96 -2.65 -536.437142 3 1 iter: 6 04:23:42 -3.46 -2.88 -536.422922 3 1 iter: 7 04:24:44 -3.67 -3.15 -536.404465 3 1 iter: 8 04:25:47 -4.51 -3.01 -536.408088 3 1 iter: 9 04:26:49 -4.62 -3.49 -536.409331 3 1 iter: 10 04:27:51 -4.85 -3.33 -536.402457 2 1 iter: 11 04:28:55 -5.21 -3.81 -536.403039 2 1 iter: 12 04:29:57 -5.40 -3.71 -536.403573 2 1 iter: 13 04:30:59 -5.51 -3.71 -536.402701 2 1 iter: 14 04:31:55 -5.48 -3.72 -536.399229 2 1 iter: 15 04:32:43 -5.94 -3.85 -536.400645 2 1 iter: 16 04:33:31 -6.06 -4.27 -536.400413 2 1 iter: 17 04:34:19 -6.17 -4.37 -536.399593 2 1 iter: 18 04:35:07 -6.39 -4.13 -536.399947 2 1 iter: 19 04:35:55 -6.68 -4.16 -536.399962 2 1 iter: 20 04:36:43 -7.07 -4.37 -536.400142 2 1 iter: 21 04:37:31 -7.02 -4.50 -536.400136 2 1 iter: 22 04:38:19 -6.75 -4.49 -536.400917 2 1 iter: 23 04:39:07 -7.28 -4.40 -536.400409 2 1 iter: 24 04:39:55 -7.49 -4.98 -536.400494 2 1 Converged after 24 iterations. Dipole moment: (-61.122618, -37.365160, -0.687414) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.535104 Potential: -594.931010 External: +0.000000 XC: -398.000056 Entropy (-ST): -1.798188 Local: +24.894562 -------------------------- Free energy: -537.299588 Extrapolated: -536.400494 Dipole-layer corrected work functions: 5.684190, 7.769745 eV Fermi level: -6.72697 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76480 0.39565 0 335 -6.74042 0.35572 0 336 -6.73769 0.35119 0 337 -6.66982 0.24059 1 334 -6.76291 0.39260 1 335 -6.75290 0.37632 1 336 -6.72387 0.32817 1 337 -6.70658 0.29947 No gap Forces in eV/Ang: 0 O 0.00020 0.02158 -0.33192 1 O 0.00017 0.00061 0.47536 2 O -0.44988 0.00002 -0.65248 3 O 0.44963 -0.00002 -0.65244 4 O 0.00432 -0.01061 -0.03383 5 O 0.00345 -0.01159 0.59539 6 O -0.02076 -0.00175 -0.07001 7 O 0.02130 -0.00091 -0.06840 8 O 0.00307 -0.01721 0.03577 9 O 0.00961 0.03035 0.03759 10 O 0.02716 0.00821 -0.02257 11 O -0.02840 0.01065 -0.02001 12 O -0.00610 -0.03776 -0.06079 13 O 0.08800 -0.02987 0.04069 14 O 0.00013 -0.02263 -0.32613 15 O -0.00028 0.00026 0.47434 16 O -0.45123 0.00729 -0.66404 17 O 0.45109 0.00734 -0.66417 18 O -0.00092 0.00563 -0.04091 19 O 0.00378 0.00565 0.59826 20 O -0.00578 -0.00415 -0.07637 21 O 0.00670 -0.00420 -0.07414 22 O -0.00258 -0.04739 -0.01733 23 O 0.00509 -0.01361 0.03842 24 O 0.00895 -0.01277 0.01428 25 O -0.01624 -0.01151 0.01273 26 O 0.00805 -0.00360 -0.04253 27 O -0.05001 -0.00852 0.01835 28 O 0.04620 -0.01064 0.01682 29 O 0.00018 0.00379 -0.32069 30 O -0.00012 -0.00085 0.34980 31 O -0.45105 -0.00737 -0.66429 32 O 0.45090 -0.00735 -0.66437 33 O 0.00002 0.00725 -0.03960 34 O 0.00455 0.01848 0.54130 35 O -0.00656 0.00457 -0.07494 36 O 0.00730 0.00376 -0.07264 37 O 0.00004 0.03383 0.02431 38 O -0.00081 -0.03253 0.11151 39 O 0.00712 -0.00794 -0.00950 40 O -0.00954 -0.00300 -0.00155 41 O -0.01620 -0.01405 -0.00171 42 O 0.00840 0.00660 0.04624 43 O -0.00315 0.02203 0.02961 44 O -0.00018 -0.00966 1.41628 45 O -0.00009 0.00997 1.41761 46 O 0.00017 0.00004 1.46099 47 Ru 0.00013 -0.00262 1.64105 48 Ru 0.00048 -0.00195 -2.39084 49 Ru -0.00054 -0.02045 0.03658 50 Ru -0.00129 0.01467 -0.20705 51 Ru -0.00151 -0.00458 0.02836 52 Ru 0.00149 0.01910 0.04950 53 Ti 0.00181 0.08610 -0.00503 54 Ru 0.00307 -0.00531 -0.03963 55 Ru 0.00003 0.00277 1.63909 56 Ru 0.00028 -0.05396 -2.39824 57 Ru 0.00078 0.01799 0.03193 58 Ru -0.00205 -0.02937 -0.25251 59 Ru -0.00128 -0.00421 0.00301 60 Ru -0.00242 0.01851 0.01641 61 Ru -0.00191 0.02290 -0.02566 62 Ru 0.00015 0.00019 1.64895 63 Ru 0.00028 0.05611 -2.39809 64 Ru -0.00003 -0.00013 -0.08234 65 Ru -0.00231 0.01099 -0.25800 66 Ru -0.00305 -0.00477 0.02772 67 Ru -0.00113 -0.02816 0.02456 68 Ru -0.00039 -0.03591 0.02674 69 O -0.00029 0.06118 0.01853 70 O -0.01638 -0.04818 0.01394 71 O -0.09914 -0.01423 0.03434 72 Ti 0.00018 -0.00993 -0.07749 73 Ti -0.00090 -0.00225 0.02387 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198018 0.022203 20.147766 ( 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 0.000323 -0.027050 23.429377 ( 0.0000, 0.0000, 0.0000) 9 O 3.197203 0.001125 22.559550 ( 0.0000, 0.0000, 0.0000) 10 O 1.223604 1.555638 21.443175 ( 0.0000, 0.0000, 0.0000) 11 O 5.174293 1.555945 21.444674 ( 0.0000, 0.0000, 0.0000) 12 O 0.002773 -0.020817 25.885247 ( 0.0000, 0.0000, 0.0000) 13 O 4.464666 1.549321 24.784165 ( 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 3.198947 3.085944 20.148353 ( 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 0.002948 3.150547 23.428660 ( 0.0000, 0.0000, 0.0000) 23 O 3.197074 3.107119 22.557480 ( 0.0000, 0.0000, 0.0000) 24 O 1.244218 4.667699 21.405837 ( 0.0000, 0.0000, 0.0000) 25 O 5.154973 4.666504 21.406997 ( 0.0000, 0.0000, 0.0000) 26 O 0.000772 3.122105 25.860235 ( 0.0000, 0.0000, 0.0000) 27 O 4.426217 4.732442 24.766731 ( 0.0000, 0.0000, 0.0000) 28 O 1.970021 4.733053 24.762189 ( 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 3.198736 6.217226 20.122777 ( 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 -0.000095 6.194222 23.404619 ( 0.0000, 0.0000, 0.0000) 38 O 3.198255 6.215415 22.645357 ( 0.0000, 0.0000, 0.0000) 39 O 1.242393 7.767839 21.413080 ( 0.0000, 0.0000, 0.0000) 40 O 5.155097 7.767760 21.411591 ( 0.0000, 0.0000, 0.0000) 41 O 0.002488 6.219973 25.884744 ( 0.0000, 0.0000, 0.0000) 42 O 4.429278 7.694876 24.746779 ( 0.0000, 0.0000, 0.0000) 43 O 1.967068 7.692744 24.746660 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001100 -0.005532 21.463634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198843 1.553560 21.448106 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196631 -0.033851 25.194068 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000662 1.545155 24.789673 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002047 3.117814 21.468718 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199502 4.646281 21.380767 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000507 4.677701 24.794618 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001451 6.215206 21.444473 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198719 7.787851 21.382526 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000425 7.763624 24.785043 ( 0.0000, 0.0000, 0.0000) 69 O 3.189537 3.157409 26.838946 ( 0.0000, 0.0000, 0.0000) 70 O 3.185507 -0.082035 26.835037 ( 0.0000, 0.0000, 0.0000) 71 O 1.932280 1.548832 24.781002 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198398 6.207644 24.489789 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196933 3.122628 25.200477 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:41:44 -2.51 +inf -536.477048 3 1 iter: 2 04:42:32 -2.40 -2.57 -546.391408 3 1 iter: 3 04:43:19 -2.58 -1.62 -536.439753 3 1 iter: 4 04:44:07 -3.29 -2.96 -536.405742 3 1 iter: 5 04:44:55 -3.86 -3.28 -536.407702 3 1 iter: 6 04:45:43 -4.28 -3.21 -536.402264 3 1 iter: 7 04:46:31 -4.71 -3.40 -536.407083 3 1 iter: 8 04:47:19 -4.74 -3.45 -536.404876 3 1 iter: 9 04:48:07 -5.13 -3.52 -536.402300 2 1 iter: 10 04:48:54 -5.33 -3.73 -536.404192 2 1 iter: 11 04:49:42 -5.26 -3.56 -536.400232 2 1 iter: 12 04:50:30 -5.26 -3.47 -536.400032 3 1 iter: 13 04:51:18 -5.71 -3.84 -536.400511 2 1 iter: 14 04:52:06 -5.82 -3.80 -536.400204 2 1 iter: 15 04:52:53 -6.11 -4.01 -536.401034 2 1 iter: 16 04:53:41 -6.39 -4.31 -536.400695 2 1 iter: 17 04:54:29 -6.49 -4.19 -536.401844 2 1 iter: 18 04:55:17 -6.87 -4.31 -536.401079 2 1 iter: 19 04:56:05 -6.72 -4.51 -536.401276 2 1 iter: 20 04:56:53 -6.81 -4.54 -536.401791 2 1 iter: 21 04:57:41 -7.08 -4.31 -536.401539 2 1 iter: 22 04:58:28 -7.45 -4.61 -536.401332 2 1 Converged after 22 iterations. Dipole moment: (-61.047621, -36.547689, -0.689384) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.317804 Potential: -594.785349 External: +0.000000 XC: -397.938935 Entropy (-ST): -1.802776 Local: +24.906535 -------------------------- Free energy: -537.302720 Extrapolated: -536.401332 Dipole-layer corrected work functions: 5.684195, 7.775726 eV Fermi level: -6.72996 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76622 0.39311 0 335 -6.74283 0.35474 0 336 -6.74180 0.35304 0 337 -6.67303 0.24094 1 334 -6.76611 0.39294 1 335 -6.75550 0.37566 1 336 -6.72608 0.32687 1 337 -6.70280 0.28835 No gap Forces in eV/Ang: 0 O 0.00023 0.02104 -0.33123 1 O 0.00014 -0.00033 0.47310 2 O -0.44982 0.00012 -0.65246 3 O 0.44953 0.00007 -0.65242 4 O 0.00371 -0.00765 0.02257 5 O 0.00267 -0.01212 0.60307 6 O -0.01863 -0.00036 -0.07463 7 O 0.01936 0.00065 -0.07270 8 O 0.00349 -0.01848 0.00905 9 O 0.00708 0.00502 -0.02953 10 O 0.02141 0.00297 -0.00668 11 O -0.02005 0.00580 -0.00946 12 O -0.00884 -0.00530 -0.05037 13 O 0.02557 -0.03762 0.02574 14 O 0.00013 -0.02218 -0.32653 15 O -0.00041 0.00107 0.47257 16 O -0.45100 0.00733 -0.66397 17 O 0.45084 0.00738 -0.66412 18 O -0.00212 -0.00741 -0.00814 19 O 0.00313 0.00835 0.60649 20 O -0.00461 -0.00451 -0.07900 21 O 0.00564 -0.00465 -0.07656 22 O -0.00461 -0.07347 -0.01797 23 O 0.01114 0.00365 -0.00430 24 O 0.01136 -0.01059 0.01218 25 O -0.02062 -0.00882 0.00400 26 O 0.00658 0.00197 -0.03570 27 O 0.02633 0.00328 0.02255 28 O -0.02975 0.00130 0.03180 29 O 0.00020 0.00348 -0.32237 30 O -0.00012 -0.00104 0.34661 31 O -0.45093 -0.00749 -0.66437 32 O 0.45077 -0.00747 -0.66449 33 O -0.00070 0.00710 0.01953 34 O 0.00393 0.01476 0.53878 35 O -0.00461 0.00401 -0.07823 36 O 0.00550 0.00319 -0.07578 37 O -0.00036 0.02737 0.02521 38 O 0.00549 -0.01961 0.05300 39 O 0.00183 -0.00595 0.00141 40 O -0.00387 -0.00425 0.00909 41 O -0.01727 -0.01497 0.01111 42 O 0.06342 0.00305 0.04505 43 O -0.06715 0.01749 0.02421 44 O -0.00013 -0.00992 1.41883 45 O -0.00014 0.01040 1.41907 46 O 0.00019 -0.00035 1.46202 47 Ru 0.00012 -0.00296 1.64052 48 Ru 0.00055 -0.00076 -2.39248 49 Ru -0.00045 -0.01752 0.02514 50 Ru -0.00131 0.01307 -0.19953 51 Ru -0.00221 -0.01188 0.00417 52 Ru 0.00099 0.01737 0.00846 53 Ti 0.00295 0.09817 0.03264 54 Ru -0.00090 -0.01412 -0.05540 55 Ru 0.00002 0.00327 1.63875 56 Ru 0.00035 -0.05410 -2.39853 57 Ru 0.00121 0.01571 0.03046 58 Ru -0.00209 -0.03464 -0.25078 59 Ru -0.00444 -0.00517 -0.02558 60 Ru -0.00432 0.00678 0.03881 61 Ru -0.00035 0.01130 -0.02599 62 Ru 0.00014 -0.00003 1.64867 63 Ru 0.00024 0.05511 -2.39917 64 Ru -0.00007 0.00083 -0.09572 65 Ru -0.00238 0.01825 -0.25466 66 Ru -0.00426 0.00114 0.02774 67 Ru -0.00072 -0.01750 0.04092 68 Ru 0.00280 -0.03734 0.02241 69 O -0.01970 0.05279 0.05349 70 O -0.00166 -0.02952 -0.09056 71 O -0.03860 -0.03094 0.01462 72 Ti -0.00015 0.05834 -0.05003 73 Ti 0.00430 -0.04181 0.01742 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198145 0.021931 20.147225 ( 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 0.000395 -0.026607 23.430545 ( 0.0000, 0.0000, 0.0000) 9 O 3.197394 0.001980 22.561217 ( 0.0000, 0.0000, 0.0000) 10 O 1.224204 1.555590 21.442300 ( 0.0000, 0.0000, 0.0000) 11 O 5.173591 1.556005 21.443945 ( 0.0000, 0.0000, 0.0000) 12 O 0.002524 -0.022746 25.881850 ( 0.0000, 0.0000, 0.0000) 13 O 4.465944 1.548372 24.787563 ( 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 3.198985 3.086292 20.147870 ( 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 0.002886 3.147263 23.428517 ( 0.0000, 0.0000, 0.0000) 23 O 3.196997 3.106682 22.558520 ( 0.0000, 0.0000, 0.0000) 24 O 1.244173 4.667152 21.406757 ( 0.0000, 0.0000, 0.0000) 25 O 5.154727 4.666032 21.407897 ( 0.0000, 0.0000, 0.0000) 26 O 0.000939 3.122882 25.859355 ( 0.0000, 0.0000, 0.0000) 27 O 4.425634 4.731991 24.766534 ( 0.0000, 0.0000, 0.0000) 28 O 1.970366 4.732662 24.761968 ( 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 3.198734 6.217296 20.122562 ( 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 -0.000108 6.195563 23.404536 ( 0.0000, 0.0000, 0.0000) 38 O 3.198101 6.214716 22.646793 ( 0.0000, 0.0000, 0.0000) 39 O 1.242591 7.767852 21.412904 ( 0.0000, 0.0000, 0.0000) 40 O 5.154802 7.767854 21.411665 ( 0.0000, 0.0000, 0.0000) 41 O 0.001916 6.219316 25.885790 ( 0.0000, 0.0000, 0.0000) 42 O 4.429331 7.694592 24.748361 ( 0.0000, 0.0000, 0.0000) 43 O 1.967071 7.692743 24.748054 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001037 -0.005563 21.464272 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198842 1.553679 21.449414 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196652 -0.032653 25.196609 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000661 1.545434 24.789087 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001978 3.117293 21.468725 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199398 4.646304 21.381306 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000395 4.678338 24.793570 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001363 6.215189 21.444492 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198684 7.787927 21.383317 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000413 7.761411 24.785004 ( 0.0000, 0.0000, 0.0000) 69 O 3.189076 3.162734 26.840767 ( 0.0000, 0.0000, 0.0000) 70 O 3.185178 -0.085172 26.836334 ( 0.0000, 0.0000, 0.0000) 71 O 1.930733 1.548268 24.784134 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198337 6.207207 24.488558 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196838 3.122827 25.202028 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:00:17 -3.44 +inf -536.417858 3 1 iter: 2 05:01:05 -3.80 -3.06 -536.507260 3 1 iter: 3 05:01:53 -3.84 -2.62 -536.582072 3 1 iter: 4 05:02:41 -4.12 -2.40 -536.409044 3 1 iter: 5 05:03:29 -4.93 -3.47 -536.402809 3 1 iter: 6 05:04:17 -5.35 -3.95 -536.402125 2 1 iter: 7 05:05:05 -5.56 -4.02 -536.401516 2 1 iter: 8 05:05:53 -5.79 -3.98 -536.401516 2 1 iter: 9 05:06:41 -5.87 -3.95 -536.408223 2 1 iter: 10 05:07:29 -5.83 -3.41 -536.401906 2 1 iter: 11 05:08:17 -6.04 -4.26 -536.402093 2 1 iter: 12 05:09:05 -6.23 -4.43 -536.402528 2 1 iter: 13 05:09:52 -6.80 -4.51 -536.402313 2 1 iter: 14 05:10:40 -7.01 -4.56 -536.402496 2 1 iter: 15 05:11:28 -7.11 -4.59 -536.402421 2 1 iter: 16 05:12:16 -7.03 -4.71 -536.401883 2 1 iter: 17 05:13:04 -7.44 -4.41 -536.402600 2 1 Converged after 17 iterations. Dipole moment: (-60.997110, -36.270464, -0.689900) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.476637 Potential: -594.922891 External: +0.000000 XC: -397.964366 Entropy (-ST): -1.803697 Local: +24.909868 -------------------------- Free energy: -537.304448 Extrapolated: -536.402600 Dipole-layer corrected work functions: 5.683454, 7.776551 eV Fermi level: -6.73000 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76530 0.39157 0 335 -6.74245 0.35406 0 336 -6.74146 0.35240 0 337 -6.67348 0.24156 1 334 -6.76662 0.39370 1 335 -6.75564 0.37583 1 336 -6.72619 0.32698 1 337 -6.70040 0.28436 No gap Forces in eV/Ang: 0 O 0.00023 0.02069 -0.33053 1 O 0.00007 -0.00040 0.47376 2 O -0.44968 -0.00009 -0.65139 3 O 0.44941 -0.00014 -0.65137 4 O 0.00293 -0.00780 0.04188 5 O 0.00225 -0.01272 0.60294 6 O -0.01867 -0.00026 -0.07566 7 O 0.01949 0.00067 -0.07357 8 O 0.00301 -0.01260 -0.01331 9 O 0.00499 -0.00149 -0.04579 10 O 0.01000 -0.00197 0.00202 11 O -0.01038 0.00036 -0.00410 12 O -0.00783 -0.00256 -0.03308 13 O -0.01685 -0.02809 0.04193 14 O 0.00011 -0.02220 -0.32586 15 O -0.00046 0.00063 0.47317 16 O -0.45079 0.00734 -0.66304 17 O 0.45063 0.00738 -0.66319 18 O -0.00239 -0.00621 0.00772 19 O 0.00290 0.01008 0.60475 20 O -0.00394 -0.00423 -0.08000 21 O 0.00496 -0.00441 -0.07749 22 O -0.00535 -0.07997 -0.00890 23 O 0.01045 0.00344 -0.01184 24 O 0.00582 -0.00883 0.01619 25 O -0.01442 -0.00711 0.00741 26 O 0.00389 0.00258 -0.02368 27 O 0.04277 -0.00022 0.01307 28 O -0.04575 -0.00146 0.02310 29 O 0.00020 0.00364 -0.32202 30 O -0.00014 -0.00064 0.34750 31 O -0.45079 -0.00728 -0.66339 32 O 0.45062 -0.00726 -0.66352 33 O -0.00092 0.00468 0.03669 34 O 0.00345 0.01220 0.54228 35 O -0.00399 0.00377 -0.08002 36 O 0.00493 0.00309 -0.07751 37 O -0.00074 0.03065 0.02272 38 O 0.00518 -0.00809 0.01705 39 O -0.00196 -0.00406 0.01090 40 O -0.00059 -0.00345 0.01726 41 O -0.01299 -0.01625 0.03455 42 O 0.05630 0.00478 0.03341 43 O -0.06300 0.01510 0.01662 44 O -0.00010 -0.01011 1.42139 45 O -0.00015 0.01002 1.42157 46 O 0.00017 0.00017 1.46446 47 Ru 0.00011 -0.00305 1.64122 48 Ru 0.00056 -0.00095 -2.38920 49 Ru -0.00024 -0.01806 0.02835 50 Ru -0.00131 0.01167 -0.19740 51 Ru -0.00138 -0.01149 -0.00593 52 Ru 0.00040 0.00977 -0.01483 53 Ti 0.00290 0.07285 -0.01748 54 Ru -0.00245 -0.01096 -0.04365 55 Ru 0.00002 0.00282 1.63941 56 Ru 0.00039 -0.05433 -2.39442 57 Ru 0.00142 0.01572 0.03227 58 Ru -0.00205 -0.03526 -0.24935 59 Ru -0.00493 -0.00424 -0.03320 60 Ru -0.00455 -0.00236 0.03033 61 Ru 0.00083 -0.00168 -0.01354 62 Ru 0.00013 0.00050 1.64938 63 Ru 0.00025 0.05558 -2.39595 64 Ru 0.00011 0.00175 -0.09211 65 Ru -0.00230 0.02048 -0.25232 66 Ru -0.00408 0.00114 0.02103 67 Ru -0.00082 -0.00755 0.03373 68 Ru 0.00312 -0.02440 0.03007 69 O -0.01219 0.06992 0.03731 70 O -0.00308 -0.02805 -0.03994 71 O 0.00437 -0.02474 0.02948 72 Ti -0.00060 0.07699 -0.00110 73 Ti 0.00552 -0.04584 0.03023 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198630 0.022172 20.144623 ( 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 0.000741 -0.021172 23.436855 ( 0.0000, 0.0000, 0.0000) 9 O 3.197658 0.005976 22.569105 ( 0.0000, 0.0000, 0.0000) 10 O 1.226582 1.554469 21.438471 ( 0.0000, 0.0000, 0.0000) 11 O 5.170377 1.555396 21.441212 ( 0.0000, 0.0000, 0.0000) 12 O 0.001416 -0.034735 25.859654 ( 0.0000, 0.0000, 0.0000) 13 O 4.468664 1.544829 24.813831 ( 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 3.199298 3.086916 20.146262 ( 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 0.002843 3.125552 23.430425 ( 0.0000, 0.0000, 0.0000) 23 O 3.195949 3.103850 22.562179 ( 0.0000, 0.0000, 0.0000) 24 O 1.242854 4.663817 21.411701 ( 0.0000, 0.0000, 0.0000) 25 O 5.154498 4.663038 21.413222 ( 0.0000, 0.0000, 0.0000) 26 O 0.001384 3.129046 25.859166 ( 0.0000, 0.0000, 0.0000) 27 O 4.424235 4.728815 24.759618 ( 0.0000, 0.0000, 0.0000) 28 O 1.970174 4.730027 24.754621 ( 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 3.198765 6.217265 20.122595 ( 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 -0.000276 6.203553 23.402743 ( 0.0000, 0.0000, 0.0000) 38 O 3.196818 6.212717 22.649140 ( 0.0000, 0.0000, 0.0000) 39 O 1.243332 7.769162 21.411844 ( 0.0000, 0.0000, 0.0000) 40 O 5.153478 7.769362 21.411677 ( 0.0000, 0.0000, 0.0000) 41 O -0.000939 6.215174 25.895546 ( 0.0000, 0.0000, 0.0000) 42 O 4.429223 7.691250 24.753567 ( 0.0000, 0.0000, 0.0000) 43 O 1.967242 7.690145 24.753957 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000647 -0.005337 21.467887 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198614 1.553287 21.455476 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196581 -0.031081 25.218493 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000465 1.549195 24.789581 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001572 3.113754 21.469659 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198853 4.645582 21.383147 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000297 4.681775 24.789383 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000948 6.215521 21.443111 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198444 7.789812 21.386098 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000260 7.746638 24.783008 ( 0.0000, 0.0000, 0.0000) 69 O 3.186232 3.200653 26.853178 ( 0.0000, 0.0000, 0.0000) 70 O 3.183548 -0.105530 26.854029 ( 0.0000, 0.0000, 0.0000) 71 O 1.926618 1.546271 24.809640 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197952 6.204700 24.480619 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196098 3.122944 25.213461 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:14:53 -1.82 +inf -537.046948 3 1 iter: 2 05:15:41 -1.58 -2.16 -594.877041 36 1 iter: 3 05:16:29 -2.18 -1.24 -549.059416 37 1 iter: 4 05:17:17 -2.03 -1.59 -536.501429 4 1 iter: 5 05:18:04 -2.79 -2.60 -536.426560 3 1 iter: 6 05:18:52 -3.25 -2.94 -536.411136 3 1 iter: 7 05:19:40 -3.66 -3.06 -536.410250 3 1 iter: 8 05:20:28 -4.03 -3.06 -536.451677 3 1 iter: 9 05:21:16 -4.21 -2.85 -536.431086 3 1 iter: 10 05:22:04 -4.24 -2.90 -536.402499 3 1 iter: 11 05:22:52 -4.44 -3.20 -536.401808 2 1 iter: 12 05:23:40 -4.42 -3.38 -536.413568 3 1 iter: 13 05:24:28 -4.54 -3.10 -536.401659 2 1 iter: 14 05:25:15 -4.68 -3.44 -536.401223 2 1 iter: 15 05:26:03 -4.76 -3.58 -536.403379 3 1 iter: 16 05:26:51 -4.86 -3.36 -536.400541 3 1 iter: 17 05:27:39 -4.96 -3.71 -536.396767 3 1 iter: 18 05:28:27 -5.36 -3.62 -536.399108 2 1 iter: 19 05:29:15 -5.58 -3.92 -536.398104 2 1 iter: 20 05:30:03 -5.83 -3.89 -536.397456 2 1 iter: 21 05:30:50 -6.02 -3.69 -536.399108 2 1 iter: 22 05:31:38 -6.02 -3.91 -536.398892 2 1 iter: 23 05:32:26 -6.31 -4.16 -536.398554 2 1 iter: 24 05:33:14 -5.95 -4.23 -536.399611 2 1 iter: 25 05:34:02 -6.29 -4.29 -536.399425 2 1 iter: 26 05:34:50 -6.43 -4.33 -536.398886 2 1 iter: 27 05:35:38 -6.61 -4.45 -536.399452 2 1 iter: 28 05:36:25 -7.23 -4.35 -536.399358 2 1 iter: 29 05:37:13 -7.30 -4.48 -536.399118 2 1 iter: 30 05:38:01 -7.15 -4.47 -536.399043 2 1 iter: 31 05:38:49 -7.19 -4.75 -536.399089 2 1 iter: 32 05:39:37 -6.70 -4.75 -536.398314 2 1 iter: 33 05:40:25 -7.10 -4.21 -536.399232 2 1 iter: 34 05:41:13 -7.10 -4.62 -536.398707 2 1 iter: 35 05:42:01 -7.58 -4.52 -536.398700 2 1 Converged after 35 iterations. Dipole moment: (-60.716942, -34.503537, -0.692240) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.688672 Potential: -595.125317 External: +0.000000 XC: -397.990409 Entropy (-ST): -1.809960 Local: +24.933334 -------------------------- Free energy: -537.303681 Extrapolated: -536.398700 Dipole-layer corrected work functions: 5.684827, 7.785024 eV Fermi level: -6.73493 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77241 0.39509 0 335 -6.74868 0.35622 0 336 -6.74113 0.34367 0 337 -6.67877 0.24212 1 334 -6.77579 0.40051 1 335 -6.76107 0.37667 1 336 -6.73056 0.32607 1 337 -6.70338 0.28119 No gap Forces in eV/Ang: 0 O 0.00026 0.01986 -0.32875 1 O -0.00020 -0.00157 0.47519 2 O -0.45024 0.00000 -0.65245 3 O 0.44998 -0.00006 -0.65251 4 O -0.00015 -0.01063 0.11952 5 O 0.00011 -0.01529 0.60815 6 O -0.01681 0.00122 -0.08248 7 O 0.01799 0.00215 -0.07972 8 O 0.00062 0.01847 -0.11271 9 O 0.00029 -0.02546 -0.08559 10 O -0.04281 -0.01601 0.04952 11 O 0.03696 -0.01807 0.02503 12 O 0.00004 0.04968 0.04693 13 O -0.14846 -0.00980 -0.02053 14 O 0.00011 -0.02124 -0.32722 15 O -0.00076 0.00113 0.47417 16 O -0.45090 0.00728 -0.66412 17 O 0.45072 0.00730 -0.66431 18 O -0.00589 -0.01151 0.06566 19 O 0.00144 0.01699 0.60843 20 O -0.00340 -0.00341 -0.08383 21 O 0.00444 -0.00379 -0.08090 22 O -0.00562 -0.02997 0.02675 23 O 0.01103 0.02219 -0.03573 24 O 0.00681 0.00109 0.00445 25 O -0.01531 0.00315 -0.01000 26 O -0.00572 0.00761 -0.00643 27 O 0.10653 0.00040 0.00762 28 O -0.10706 -0.00406 0.02008 29 O 0.00020 0.00246 -0.32547 30 O -0.00022 -0.00083 0.34912 31 O -0.45117 -0.00726 -0.66455 32 O 0.45099 -0.00723 -0.66476 33 O -0.00238 0.00116 0.09044 34 O 0.00178 0.00265 0.54471 35 O -0.00217 0.00210 -0.08523 36 O 0.00328 0.00174 -0.08246 37 O -0.00157 0.03216 0.00240 38 O 0.01378 0.03645 -0.13376 39 O -0.01997 -0.00546 0.03846 40 O 0.01530 -0.00813 0.03982 41 O 0.00976 -0.03244 0.17715 42 O 0.01251 0.01706 0.00256 43 O -0.03216 0.01285 -0.00775 44 O -0.00001 -0.01094 1.41891 45 O -0.00021 0.01067 1.41711 46 O 0.00011 -0.00001 1.45936 47 Ru 0.00006 -0.00329 1.64098 48 Ru 0.00066 0.00152 -2.40138 49 Ru 0.00069 -0.01621 0.03066 50 Ru -0.00125 0.00478 -0.18932 51 Ru 0.00063 -0.01175 -0.04988 52 Ru -0.00074 -0.00557 -0.12143 53 Ti 0.00285 -0.00750 -0.09333 54 Ru -0.00560 -0.03275 -0.06795 55 Ru -0.00000 0.00315 1.63975 56 Ru 0.00054 -0.05568 -2.40426 57 Ru 0.00258 0.01352 0.03962 58 Ru -0.00186 -0.04059 -0.25056 59 Ru -0.00791 -0.01493 -0.07527 60 Ru -0.00587 -0.04633 -0.01176 61 Ru 0.00620 -0.01132 -0.01140 62 Ru 0.00009 0.00031 1.64965 63 Ru 0.00025 0.05479 -2.40690 64 Ru 0.00053 0.00497 -0.07726 65 Ru -0.00199 0.03424 -0.24827 66 Ru -0.00478 0.00210 -0.01122 67 Ru -0.00084 0.03135 -0.02757 68 Ru 0.00314 -0.02502 0.01958 69 O -0.02127 -0.01795 -0.08312 70 O -0.01089 0.00234 0.09390 71 O 0.15567 -0.02216 -0.04007 72 Ti 0.00062 0.13793 0.20595 73 Ti 0.00875 0.00195 0.12257 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198449 0.021893 20.146939 ( 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 0.000624 -0.023841 23.433121 ( 0.0000, 0.0000, 0.0000) 9 O 3.197626 0.004028 22.564604 ( 0.0000, 0.0000, 0.0000) 10 O 1.225490 1.554897 21.440473 ( 0.0000, 0.0000, 0.0000) 11 O 5.171835 1.555609 21.442485 ( 0.0000, 0.0000, 0.0000) 12 O 0.001824 -0.028841 25.869841 ( 0.0000, 0.0000, 0.0000) 13 O 4.466853 1.546033 24.801661 ( 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 3.199085 3.086442 20.147388 ( 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 0.002759 3.134543 23.429448 ( 0.0000, 0.0000, 0.0000) 23 O 3.196675 3.105317 22.560116 ( 0.0000, 0.0000, 0.0000) 24 O 1.243642 4.665231 21.409587 ( 0.0000, 0.0000, 0.0000) 25 O 5.154263 4.664332 21.410735 ( 0.0000, 0.0000, 0.0000) 26 O 0.001223 3.126173 25.858619 ( 0.0000, 0.0000, 0.0000) 27 O 4.425735 4.730620 24.763333 ( 0.0000, 0.0000, 0.0000) 28 O 1.969360 4.731505 24.758744 ( 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 3.198727 6.217372 20.123562 ( 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 -0.000210 6.200377 23.403913 ( 0.0000, 0.0000, 0.0000) 38 O 3.197582 6.213699 22.648235 ( 0.0000, 0.0000, 0.0000) 39 O 1.242903 7.768477 21.412628 ( 0.0000, 0.0000, 0.0000) 40 O 5.154127 7.768578 21.412065 ( 0.0000, 0.0000, 0.0000) 41 O 0.000253 6.216733 25.892247 ( 0.0000, 0.0000, 0.0000) 42 O 4.430199 7.692680 24.751794 ( 0.0000, 0.0000, 0.0000) 43 O 1.966070 7.691407 24.751495 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000806 -0.005640 21.465809 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198727 1.553606 21.451974 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196675 -0.030444 25.207680 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000509 1.546989 24.788183 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001652 3.115212 21.468329 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199012 4.645812 21.382855 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000069 4.680220 24.790840 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001059 6.215402 21.444062 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198543 7.788838 21.385317 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000386 7.752956 24.784324 ( 0.0000, 0.0000, 0.0000) 69 O 3.187156 3.183571 26.847331 ( 0.0000, 0.0000, 0.0000) 70 O 3.184178 -0.096304 26.845221 ( 0.0000, 0.0000, 0.0000) 71 O 1.928939 1.546739 24.797545 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198131 6.207716 24.485163 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196563 3.122044 25.209190 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:43:49 -2.47 +inf -537.102998 3 1 iter: 2 05:44:37 -1.70 -2.19 -588.535884 35 1 iter: 3 05:45:25 -1.96 -1.35 -536.904433 37 1 iter: 4 05:46:13 -2.52 -2.23 -536.455865 4 1 iter: 5 05:47:01 -3.29 -2.71 -536.415066 3 1 iter: 6 05:47:49 -3.61 -2.84 -536.403832 3 1 iter: 7 05:48:37 -4.06 -3.40 -536.403695 2 1 iter: 8 05:49:25 -4.59 -3.52 -536.401498 2 1 iter: 9 05:50:13 -4.72 -3.24 -536.402412 2 1 iter: 10 05:51:01 -5.01 -3.65 -536.403644 2 1 iter: 11 05:51:48 -5.28 -3.74 -536.403333 3 1 iter: 12 05:52:36 -5.32 -3.69 -536.404222 3 1 iter: 13 05:53:24 -5.43 -3.91 -536.406423 2 1 iter: 14 05:54:12 -5.81 -3.62 -536.401019 2 1 iter: 15 05:55:00 -5.79 -3.74 -536.405244 2 1 iter: 16 05:55:48 -6.08 -3.77 -536.403237 2 1 iter: 17 05:56:36 -6.43 -4.31 -536.403116 2 1 iter: 18 05:57:24 -6.74 -4.31 -536.402811 2 1 iter: 19 05:58:11 -7.09 -4.37 -536.402997 2 1 iter: 20 05:58:59 -6.74 -4.46 -536.402364 2 1 iter: 21 05:59:47 -6.91 -4.33 -536.404150 2 1 iter: 22 06:00:35 -6.74 -4.06 -536.402758 2 1 iter: 23 06:01:23 -7.14 -4.74 -536.402789 2 1 iter: 24 06:02:11 -7.43 -4.81 -536.402691 2 1 Converged after 24 iterations. Dipole moment: (-60.825349, -35.349620, -0.690258) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.650902 Potential: -595.078508 External: +0.000000 XC: -397.993460 Entropy (-ST): -1.809333 Local: +24.923041 -------------------------- Free energy: -537.307358 Extrapolated: -536.402691 Dipole-layer corrected work functions: 5.685405, 7.779588 eV Fermi level: -6.73250 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76917 0.39377 0 335 -6.74521 0.35450 0 336 -6.74051 0.34669 0 337 -6.67597 0.24156 1 334 -6.77143 0.39741 1 335 -6.75809 0.37575 1 336 -6.72783 0.32556 1 337 -6.69898 0.27799 No gap Forces in eV/Ang: 0 O 0.00022 0.02010 -0.33117 1 O -0.00012 -0.00071 0.47505 2 O -0.45020 -0.00002 -0.65323 3 O 0.44996 -0.00007 -0.65326 4 O 0.00072 -0.01160 0.05699 5 O 0.00103 -0.01418 0.60157 6 O -0.01844 0.00003 -0.07983 7 O 0.01940 0.00084 -0.07745 8 O 0.00126 0.00868 -0.05379 9 O 0.00218 -0.01362 -0.06370 10 O -0.01717 -0.00986 0.01713 11 O 0.01273 -0.01046 0.00281 12 O -0.00235 0.00257 -0.00920 13 O -0.08436 -0.01300 0.01367 14 O 0.00011 -0.02144 -0.32836 15 O -0.00059 0.00069 0.47384 16 O -0.45107 0.00725 -0.66494 17 O 0.45091 0.00728 -0.66511 18 O -0.00416 -0.00172 0.02717 19 O 0.00204 0.01301 0.60147 20 O -0.00414 -0.00333 -0.08255 21 O 0.00511 -0.00360 -0.07989 22 O -0.00369 -0.02643 0.02181 23 O 0.00975 0.00737 -0.02078 24 O -0.00294 -0.00444 0.01406 25 O -0.00523 -0.00220 0.00355 26 O -0.00231 -0.00268 -0.02418 27 O 0.04904 0.00328 0.00406 28 O -0.05158 0.00231 0.01613 29 O 0.00018 0.00273 -0.32519 30 O -0.00022 -0.00075 0.34939 31 O -0.45120 -0.00723 -0.66523 32 O 0.45103 -0.00722 -0.66540 33 O -0.00164 0.00083 0.04229 34 O 0.00235 0.00641 0.54603 35 O -0.00383 0.00279 -0.08342 36 O 0.00482 0.00236 -0.08082 37 O -0.00143 0.03105 0.01341 38 O 0.00747 0.01619 -0.03926 39 O -0.00904 -0.00440 0.02169 40 O 0.00487 -0.00520 0.02443 41 O 0.00201 -0.01968 0.09235 42 O 0.00631 0.01406 0.00818 43 O -0.01905 0.01485 -0.00278 44 O -0.00006 -0.01045 1.41511 45 O -0.00017 0.01032 1.41440 46 O 0.00012 0.00009 1.45704 47 Ru 0.00007 -0.00306 1.63913 48 Ru 0.00058 0.00039 -2.40286 49 Ru 0.00046 -0.01788 0.03277 50 Ru -0.00124 0.00732 -0.19730 51 Ru 0.00019 -0.00838 -0.02539 52 Ru -0.00043 0.00237 -0.06361 53 Ti 0.00115 0.01820 -0.05782 54 Ru -0.00168 -0.00837 -0.04682 55 Ru 0.00001 0.00298 1.63782 56 Ru 0.00046 -0.05518 -2.40703 57 Ru 0.00199 0.01501 0.03400 58 Ru -0.00183 -0.03581 -0.25291 59 Ru -0.00539 -0.00632 -0.04106 60 Ru -0.00423 -0.02033 -0.00121 61 Ru 0.00331 -0.00839 -0.00428 62 Ru 0.00010 0.00029 1.64765 63 Ru 0.00028 0.05523 -2.40860 64 Ru 0.00049 0.00336 -0.07779 65 Ru -0.00200 0.02653 -0.25288 66 Ru -0.00382 -0.00204 -0.00061 67 Ru -0.00096 0.00725 -0.00710 68 Ru 0.00143 -0.01548 0.02826 69 O 0.01009 -0.00403 -0.00024 70 O 0.00765 -0.02571 0.03924 71 O 0.08406 -0.01921 0.02779 72 Ti 0.00032 0.07711 0.09422 73 Ti 0.00539 -0.00754 0.03315 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198458 0.021819 20.147966 ( 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 0.000668 -0.024060 23.432110 ( 0.0000, 0.0000, 0.0000) 9 O 3.197676 0.003612 22.562460 ( 0.0000, 0.0000, 0.0000) 10 O 1.225238 1.554847 21.441080 ( 0.0000, 0.0000, 0.0000) 11 O 5.172047 1.555528 21.442780 ( 0.0000, 0.0000, 0.0000) 12 O 0.001771 -0.028276 25.869969 ( 0.0000, 0.0000, 0.0000) 13 O 4.465607 1.545641 24.801062 ( 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 3.198954 3.086081 20.147595 ( 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 0.002681 3.134525 23.429766 ( 0.0000, 0.0000, 0.0000) 23 O 3.197002 3.105621 22.559482 ( 0.0000, 0.0000, 0.0000) 24 O 1.243793 4.665208 21.409511 ( 0.0000, 0.0000, 0.0000) 25 O 5.153964 4.664332 21.410418 ( 0.0000, 0.0000, 0.0000) 26 O 0.001212 3.125848 25.858237 ( 0.0000, 0.0000, 0.0000) 27 O 4.426602 4.730917 24.763468 ( 0.0000, 0.0000, 0.0000) 28 O 1.968485 4.731724 24.759178 ( 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 3.198693 6.217476 20.124141 ( 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 -0.000235 6.200797 23.404550 ( 0.0000, 0.0000, 0.0000) 38 O 3.197814 6.213921 22.647699 ( 0.0000, 0.0000, 0.0000) 39 O 1.242678 7.768267 21.412964 ( 0.0000, 0.0000, 0.0000) 40 O 5.154274 7.768377 21.412452 ( 0.0000, 0.0000, 0.0000) 41 O 0.000282 6.216366 25.893947 ( 0.0000, 0.0000, 0.0000) 42 O 4.430670 7.693041 24.751789 ( 0.0000, 0.0000, 0.0000) 43 O 1.965356 7.691871 24.751109 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000801 -0.005862 21.465457 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198728 1.553900 21.450689 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196715 -0.029262 25.206756 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000496 1.546760 24.786893 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001540 3.115201 21.467498 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198920 4.645568 21.382764 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000162 4.680080 24.790917 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000965 6.215318 21.444485 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198517 7.788627 21.384990 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000431 7.752776 24.785155 ( 0.0000, 0.0000, 0.0000) 69 O 3.187221 3.182364 26.847375 ( 0.0000, 0.0000, 0.0000) 70 O 3.184367 -0.096093 26.844916 ( 0.0000, 0.0000, 0.0000) 71 O 1.930141 1.546189 24.797168 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198164 6.209612 24.486137 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196722 3.121522 25.209680 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:03:59 -3.49 +inf -537.307046 3 1 iter: 2 06:04:47 -1.65 -2.14 -600.325473 34 1 iter: 3 06:05:35 -1.91 -1.32 -536.688863 36 1 iter: 4 06:06:23 -2.58 -2.34 -536.457326 3 1 iter: 5 06:07:11 -3.25 -2.74 -536.419790 3 1 iter: 6 06:07:59 -3.60 -2.81 -536.404237 3 1 iter: 7 06:08:47 -3.96 -3.34 -536.404360 2 1 iter: 8 06:09:35 -4.45 -3.75 -536.402075 2 1 iter: 9 06:10:23 -4.65 -3.31 -536.402503 2 1 iter: 10 06:11:11 -4.94 -3.65 -536.403671 2 1 iter: 11 06:11:59 -5.27 -4.01 -536.404297 2 1 iter: 12 06:12:46 -5.60 -4.14 -536.404131 2 1 iter: 13 06:13:34 -5.92 -4.11 -536.404388 2 1 iter: 14 06:14:22 -6.17 -4.37 -536.404371 2 1 iter: 15 06:15:10 -6.45 -4.47 -536.403753 2 1 iter: 16 06:15:58 -6.65 -4.36 -536.404515 2 1 iter: 17 06:16:46 -6.91 -4.43 -536.403728 2 1 iter: 18 06:17:34 -7.05 -4.51 -536.403762 2 1 iter: 19 06:18:22 -7.38 -4.65 -536.403837 2 1 iter: 20 06:19:10 -7.51 -4.65 -536.403970 2 1 Converged after 20 iterations. Dipole moment: (-60.816598, -35.403585, -0.691431) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.496283 Potential: -594.940829 External: +0.000000 XC: -397.974873 Entropy (-ST): -1.809174 Local: +24.920036 -------------------------- Free energy: -537.308556 Extrapolated: -536.403970 Dipole-layer corrected work functions: 5.684207, 7.781949 eV Fermi level: -6.73308 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.76987 0.39397 0 335 -6.74563 0.35422 0 336 -6.74029 0.34534 0 337 -6.67656 0.24156 1 334 -6.77236 0.39798 1 335 -6.75864 0.37571 1 336 -6.72885 0.32629 1 337 -6.69933 0.27762 No gap Forces in eV/Ang: 0 O 0.00020 0.02011 -0.32980 1 O -0.00017 -0.00045 0.47511 2 O -0.45048 0.00005 -0.65184 3 O 0.45027 0.00001 -0.65187 4 O 0.00021 -0.00730 0.03142 5 O 0.00123 -0.01407 0.60252 6 O -0.01906 -0.00075 -0.07675 7 O 0.01990 -0.00016 -0.07454 8 O 0.00041 0.00797 -0.03186 9 O 0.00253 -0.01356 -0.04303 10 O -0.01498 -0.00845 0.00596 11 O 0.01253 -0.00982 -0.00514 12 O -0.00279 -0.00166 -0.01390 13 O -0.05608 -0.01196 0.00612 14 O 0.00010 -0.02110 -0.32718 15 O -0.00052 0.00075 0.47351 16 O -0.45137 0.00724 -0.66360 17 O 0.45121 0.00727 -0.66377 18 O -0.00405 -0.00176 0.01683 19 O 0.00210 0.01191 0.59953 20 O -0.00509 -0.00336 -0.07979 21 O 0.00598 -0.00350 -0.07731 22 O -0.00363 -0.02174 0.01102 23 O 0.00814 0.00452 -0.00681 24 O -0.00791 -0.00415 0.01318 25 O 0.00220 -0.00222 0.00424 26 O -0.00248 -0.00937 -0.02392 27 O 0.02071 0.00980 0.00400 28 O -0.02148 0.00903 0.01383 29 O 0.00018 0.00218 -0.32421 30 O -0.00024 -0.00076 0.34872 31 O -0.45146 -0.00731 -0.66381 32 O 0.45131 -0.00729 -0.66397 33 O -0.00183 0.00055 0.02271 34 O 0.00233 0.00615 0.54849 35 O -0.00497 0.00333 -0.08020 36 O 0.00589 0.00298 -0.07768 37 O -0.00159 0.02452 0.00778 38 O 0.00558 0.01203 -0.00715 39 O -0.00724 -0.00631 0.01411 40 O 0.00332 -0.00639 0.01587 41 O 0.00212 -0.01330 0.10265 42 O -0.00854 0.01390 0.00721 43 O -0.00148 0.01493 -0.00331 44 O -0.00008 -0.01039 1.42119 45 O -0.00014 0.01038 1.42107 46 O 0.00010 0.00009 1.46366 47 Ru 0.00006 -0.00306 1.64170 48 Ru 0.00053 0.00012 -2.39498 49 Ru 0.00058 -0.01856 0.03936 50 Ru -0.00115 0.00638 -0.19693 51 Ru -0.00027 -0.00593 -0.01680 52 Ru -0.00117 0.00283 -0.03100 53 Ti 0.00052 0.00145 -0.02651 54 Ru -0.00067 -0.00379 -0.02487 55 Ru 0.00001 0.00318 1.64069 56 Ru 0.00042 -0.05496 -2.39995 57 Ru 0.00178 0.01559 0.03391 58 Ru -0.00168 -0.03373 -0.25186 59 Ru -0.00378 -0.00322 -0.01930 60 Ru -0.00381 -0.00618 0.00666 61 Ru 0.00194 0.00453 0.00638 62 Ru 0.00009 0.00007 1.65040 63 Ru 0.00031 0.05517 -2.40079 64 Ru 0.00060 0.00244 -0.07095 65 Ru -0.00184 0.02576 -0.25107 66 Ru -0.00288 -0.00479 -0.00193 67 Ru -0.00128 -0.00458 -0.00025 68 Ru -0.00085 -0.02141 0.03336 69 O 0.01260 -0.01010 0.01699 70 O 0.00771 -0.02293 0.01460 71 O 0.05604 -0.01705 0.01668 72 Ti 0.00014 0.03920 0.06611 73 Ti 0.00314 0.01184 0.01175 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198535 0.021738 20.149715 ( 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 0.000819 -0.023839 23.430819 ( 0.0000, 0.0000, 0.0000) 9 O 3.197878 0.002928 22.557706 ( 0.0000, 0.0000, 0.0000) 10 O 1.224650 1.554604 21.442083 ( 0.0000, 0.0000, 0.0000) 11 O 5.172425 1.555216 21.443095 ( 0.0000, 0.0000, 0.0000) 12 O 0.001438 -0.028596 25.866854 ( 0.0000, 0.0000, 0.0000) 13 O 4.462784 1.543880 24.803058 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198593 3.085175 20.147564 ( 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 0.002441 3.131602 23.430781 ( 0.0000, 0.0000, 0.0000) 23 O 3.197724 3.106071 22.558936 ( 0.0000, 0.0000, 0.0000) 24 O 1.243859 4.664712 21.410003 ( 0.0000, 0.0000, 0.0000) 25 O 5.153312 4.663935 21.410284 ( 0.0000, 0.0000, 0.0000) 26 O 0.001213 3.125601 25.857328 ( 0.0000, 0.0000, 0.0000) 27 O 4.428065 4.731092 24.762555 ( 0.0000, 0.0000, 0.0000) 28 O 1.966850 4.731776 24.759004 ( 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 3.198581 6.217769 20.124850 ( 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 -0.000347 6.203117 23.405951 ( 0.0000, 0.0000, 0.0000) 38 O 3.198231 6.214121 22.646519 ( 0.0000, 0.0000, 0.0000) 39 O 1.242069 7.767624 21.413612 ( 0.0000, 0.0000, 0.0000) 40 O 5.154542 7.767852 21.413374 ( 0.0000, 0.0000, 0.0000) 41 O 0.000011 6.214746 25.901713 ( 0.0000, 0.0000, 0.0000) 42 O 4.430893 7.694188 24.752338 ( 0.0000, 0.0000, 0.0000) 43 O 1.964479 7.693359 24.750692 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000726 -0.006418 21.465426 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198666 1.554763 21.448679 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196791 -0.026732 25.208178 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000466 1.546946 24.783942 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001201 3.114796 21.466030 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198571 4.644912 21.382425 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000301 4.680579 24.791216 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000646 6.214924 21.445373 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198380 7.788079 21.383991 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000448 7.749787 24.787804 ( 0.0000, 0.0000, 0.0000) 69 O 3.187213 3.184098 26.849817 ( 0.0000, 0.0000, 0.0000) 70 O 3.184672 -0.098563 26.846815 ( 0.0000, 0.0000, 0.0000) 71 O 1.932734 1.544230 24.799538 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198199 6.213187 24.487555 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197000 3.121591 25.212406 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:20:58 -3.11 +inf -536.412091 3 1 iter: 2 06:21:46 -3.37 -3.05 -537.124534 3 1 iter: 3 06:22:34 -3.48 -2.23 -536.548977 3 1 iter: 4 06:23:22 -3.96 -2.45 -536.407343 3 1 iter: 5 06:24:10 -4.72 -3.28 -536.409410 3 1 iter: 6 06:24:58 -5.14 -3.60 -536.408817 2 1 iter: 7 06:25:45 -5.36 -3.57 -536.407188 2 1 iter: 8 06:26:33 -5.65 -3.80 -536.406655 2 1 iter: 9 06:27:21 -5.85 -3.85 -536.406976 2 1 iter: 10 06:28:09 -5.60 -3.89 -536.403260 2 1 iter: 11 06:28:57 -5.89 -3.64 -536.405612 3 1 iter: 12 06:29:44 -6.19 -3.99 -536.407069 2 1 iter: 13 06:30:33 -6.18 -3.87 -536.404724 2 1 iter: 14 06:31:20 -6.70 -3.99 -536.405149 2 1 iter: 15 06:32:08 -6.85 -4.18 -536.405395 2 1 iter: 16 06:32:56 -7.12 -4.32 -536.405484 2 1 iter: 17 06:33:44 -6.99 -4.39 -536.406184 2 1 iter: 18 06:34:32 -7.33 -4.59 -536.406172 2 1 iter: 19 06:35:20 -7.58 -4.40 -536.405645 2 1 Converged after 19 iterations. Dipole moment: (-60.747257, -35.231382, -0.692677) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.346412 Potential: -594.830522 External: +0.000000 XC: -397.939898 Entropy (-ST): -1.809779 Local: +24.923253 -------------------------- Free energy: -537.310535 Extrapolated: -536.405645 Dipole-layer corrected work functions: 5.684688, 7.786210 eV Fermi level: -6.73545 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.77442 0.39748 0 335 -6.74696 0.35249 0 336 -6.74143 0.34330 0 337 -6.67878 0.24133 1 334 -6.77624 0.40039 1 335 -6.76044 0.37478 1 336 -6.73124 0.32632 1 337 -6.70271 0.27925 No gap Forces in eV/Ang: 0 O 0.00013 0.01951 -0.32958 1 O -0.00032 -0.00006 0.47632 2 O -0.45040 0.00007 -0.65228 3 O 0.45027 0.00006 -0.65233 4 O -0.00207 -0.00635 -0.01805 5 O 0.00131 -0.01425 0.60266 6 O -0.01966 -0.00227 -0.07476 7 O 0.02025 -0.00227 -0.07293 8 O -0.00150 0.01629 -0.00317 9 O 0.00137 -0.00525 0.01157 10 O -0.00420 -0.00867 -0.01471 11 O 0.00514 -0.01113 -0.01895 12 O -0.00287 -0.00548 -0.04211 13 O 0.00469 0.00956 -0.01145 14 O 0.00006 -0.02011 -0.32749 15 O -0.00034 0.00088 0.47375 16 O -0.45137 0.00714 -0.66426 17 O 0.45126 0.00715 -0.66439 18 O -0.00314 0.01066 -0.00271 19 O 0.00191 0.01039 0.59317 20 O -0.00560 -0.00312 -0.07732 21 O 0.00627 -0.00302 -0.07528 22 O -0.00483 -0.03140 -0.00655 23 O 0.00253 -0.01133 0.00891 24 O -0.01338 -0.00531 0.01281 25 O 0.01135 -0.00389 0.00871 26 O -0.00428 -0.01918 -0.04335 27 O -0.01997 0.02141 0.00816 28 O 0.02303 0.02236 0.01313 29 O 0.00015 0.00099 -0.32459 30 O -0.00031 -0.00037 0.34882 31 O -0.45136 -0.00724 -0.66407 32 O 0.45123 -0.00724 -0.66420 33 O -0.00237 -0.00498 -0.01111 34 O 0.00174 0.00239 0.55626 35 O -0.00649 0.00416 -0.07775 36 O 0.00727 0.00409 -0.07545 37 O -0.00226 0.02020 0.00283 38 O 0.00118 0.00984 0.04647 39 O 0.00387 -0.00439 -0.00032 40 O -0.00642 -0.00431 -0.00139 41 O 0.00329 0.00816 0.12267 42 O -0.02174 -0.00221 0.00660 43 O 0.01785 -0.00339 0.00102 44 O -0.00008 -0.01015 1.41636 45 O -0.00008 0.01035 1.41764 46 O 0.00004 0.00024 1.45960 47 Ru 0.00004 -0.00314 1.64022 48 Ru 0.00039 -0.00091 -2.39604 49 Ru 0.00103 -0.01891 0.04393 50 Ru -0.00090 0.00337 -0.19908 51 Ru -0.00062 -0.00549 -0.00810 52 Ru -0.00226 -0.00175 0.00487 53 Ti -0.00093 -0.02329 0.01503 54 Ru 0.00016 -0.00065 0.01339 55 Ru 0.00001 0.00340 1.63994 56 Ru 0.00033 -0.05452 -2.40204 57 Ru 0.00132 0.01506 0.02437 58 Ru -0.00130 -0.02913 -0.25325 59 Ru -0.00125 0.00339 0.01399 60 Ru -0.00170 0.01790 0.01512 61 Ru -0.00044 0.04101 0.01248 62 Ru 0.00006 -0.00011 1.64946 63 Ru 0.00037 0.05540 -2.40139 64 Ru 0.00103 0.00036 -0.06915 65 Ru -0.00140 0.02553 -0.25090 66 Ru -0.00124 -0.00635 -0.00807 67 Ru -0.00173 -0.02229 0.01438 68 Ru -0.00394 -0.04305 0.02369 69 O 0.00782 -0.00551 0.02443 70 O 0.00470 -0.01792 0.00051 71 O -0.00535 0.00507 -0.00326 72 Ti -0.00078 -0.02019 0.01334 73 Ti -0.00049 0.01689 -0.00400 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198773 0.021507 20.151492 ( 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 0.001119 -0.020554 23.430478 ( 0.0000, 0.0000, 0.0000) 9 O 3.198253 0.003304 22.554603 ( 0.0000, 0.0000, 0.0000) 10 O 1.224367 1.553435 21.441919 ( 0.0000, 0.0000, 0.0000) 11 O 5.172052 1.554078 21.442159 ( 0.0000, 0.0000, 0.0000) 12 O 0.000532 -0.033563 25.853154 ( 0.0000, 0.0000, 0.0000) 13 O 4.458842 1.540330 24.815793 ( 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 3.198131 3.084374 20.147430 ( 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 0.001980 3.118229 23.433168 ( 0.0000, 0.0000, 0.0000) 23 O 3.198379 3.105422 22.559429 ( 0.0000, 0.0000, 0.0000) 24 O 1.243104 4.662565 21.412941 ( 0.0000, 0.0000, 0.0000) 25 O 5.152561 4.662109 21.412369 ( 0.0000, 0.0000, 0.0000) 26 O 0.001219 3.127379 25.854887 ( 0.0000, 0.0000, 0.0000) 27 O 4.429929 4.730582 24.758668 ( 0.0000, 0.0000, 0.0000) 28 O 1.964155 4.731305 24.756134 ( 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 3.198376 6.218012 20.126373 ( 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 -0.000630 6.210150 23.407043 ( 0.0000, 0.0000, 0.0000) 38 O 3.198393 6.214260 22.645853 ( 0.0000, 0.0000, 0.0000) 39 O 1.241487 7.767264 21.414323 ( 0.0000, 0.0000, 0.0000) 40 O 5.154346 7.767686 21.414839 ( 0.0000, 0.0000, 0.0000) 41 O -0.001286 6.210886 25.920156 ( 0.0000, 0.0000, 0.0000) 42 O 4.430665 7.694375 24.755128 ( 0.0000, 0.0000, 0.0000) 43 O 1.963592 7.694173 24.752354 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000457 -0.007261 21.466102 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198432 1.555567 21.447471 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196844 -0.023516 25.218901 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000324 1.548339 24.779906 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000493 3.112685 21.464140 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197819 4.643764 21.383022 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000241 4.683581 24.789882 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000003 6.214465 21.445569 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198063 7.787980 21.383900 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000332 7.738590 24.790815 ( 0.0000, 0.0000, 0.0000) 69 O 3.186041 3.200972 26.857925 ( 0.0000, 0.0000, 0.0000) 70 O 3.184598 -0.110506 26.857256 ( 0.0000, 0.0000, 0.0000) 71 O 1.935925 1.540767 24.812727 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198092 6.217474 24.488953 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197106 3.122172 25.221398 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:37:08 -2.25 +inf -536.583166 3 1 iter: 2 06:37:56 -2.35 -2.53 -548.311025 3 1 iter: 3 06:38:44 -2.58 -1.59 -536.455184 4 1 iter: 4 06:39:32 -3.40 -2.91 -536.416243 3 1 iter: 5 06:40:20 -3.70 -3.14 -536.426741 3 1 iter: 6 06:41:08 -4.11 -3.16 -536.415652 3 1 iter: 7 06:41:56 -4.46 -3.23 -536.416210 3 1 iter: 8 06:42:44 -4.49 -3.39 -536.430367 3 1 iter: 9 06:43:32 -4.65 -2.78 -536.411691 2 1 iter: 10 06:44:20 -4.93 -3.56 -536.411898 2 1 iter: 11 06:45:08 -5.09 -3.57 -536.409842 2 1 iter: 12 06:45:56 -4.93 -3.58 -536.408460 3 1 iter: 13 06:46:43 -5.25 -3.66 -536.411577 3 1 iter: 14 06:47:31 -5.56 -3.88 -536.412023 3 1 iter: 15 06:48:19 -5.82 -3.77 -536.409238 2 1 iter: 16 06:49:07 -6.36 -3.75 -536.409975 2 1 iter: 17 06:49:55 -6.37 -3.98 -536.410675 2 1 iter: 18 06:50:43 -6.46 -4.24 -536.410566 2 1 iter: 19 06:51:31 -6.27 -4.29 -536.411576 2 1 iter: 20 06:52:19 -6.45 -4.28 -536.411833 2 1 iter: 21 06:53:07 -6.80 -4.09 -536.410179 2 1 iter: 22 06:53:54 -6.61 -4.12 -536.411409 2 1 iter: 23 06:54:42 -6.97 -4.40 -536.411274 2 1 iter: 24 06:55:30 -7.30 -4.46 -536.411085 2 1 iter: 25 06:56:18 -7.67 -4.62 -536.411023 2 1 Converged after 25 iterations. Dipole moment: (-60.520077, -34.286753, -0.697792) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.852894 Potential: -594.443491 External: +0.000000 XC: -397.845436 Entropy (-ST): -1.805902 Local: +24.927961 -------------------------- Free energy: -537.313975 Extrapolated: -536.411023 Dipole-layer corrected work functions: 5.684089, 7.801131 eV Fermi level: -6.74261 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.78746 0.40685 0 335 -6.75387 0.35207 0 336 -6.74316 0.33425 0 337 -6.68645 0.24212 1 334 -6.78959 0.41022 1 335 -6.76769 0.37491 1 336 -6.74037 0.32960 1 337 -6.71980 0.29548 No gap Forces in eV/Ang: 0 O 0.00004 0.01858 -0.32655 1 O -0.00062 0.00022 0.47884 2 O -0.44969 0.00005 -0.65211 3 O 0.44970 0.00007 -0.65220 4 O -0.00633 -0.00387 -0.05413 5 O 0.00051 -0.01696 0.59881 6 O -0.02032 -0.00338 -0.07391 7 O 0.02064 -0.00395 -0.07266 8 O -0.00444 0.04293 0.00786 9 O -0.00369 -0.00246 0.04628 10 O -0.00309 -0.01267 -0.02691 11 O 0.00638 -0.01788 -0.02609 12 O -0.00171 0.01061 -0.02784 13 O 0.01618 0.04866 -0.01718 14 O 0.00006 -0.01817 -0.32748 15 O -0.00019 0.00096 0.47465 16 O -0.45066 0.00703 -0.66442 17 O 0.45059 0.00701 -0.66451 18 O -0.00235 0.01893 -0.01043 19 O 0.00110 0.01062 0.58717 20 O -0.00577 -0.00244 -0.07608 21 O 0.00604 -0.00221 -0.07453 22 O -0.00995 -0.06300 -0.04682 23 O -0.00358 -0.02249 0.01084 24 O -0.00688 -0.00344 -0.00482 25 O 0.01357 -0.00389 0.00188 26 O -0.00874 -0.02182 -0.05651 27 O -0.04212 0.03584 0.01387 28 O 0.05374 0.03837 0.01326 29 O 0.00012 -0.00204 -0.32409 30 O -0.00044 0.00024 0.34990 31 O -0.45057 -0.00711 -0.66385 32 O 0.45048 -0.00713 -0.66396 33 O -0.00357 -0.01075 -0.04060 34 O 0.00040 -0.00685 0.56529 35 O -0.00805 0.00420 -0.07639 36 O 0.00857 0.00453 -0.07440 37 O -0.00328 0.02184 -0.00995 38 O -0.00197 0.01767 0.08765 39 O 0.01407 -0.00185 -0.01055 40 O -0.01440 -0.00284 -0.01717 41 O 0.00633 0.04124 0.13018 42 O -0.04204 -0.02392 -0.00458 43 O 0.04215 -0.03148 -0.00857 44 O -0.00005 -0.01007 1.41914 45 O -0.00004 0.01023 1.42128 46 O -0.00007 0.00058 1.46239 47 Ru -0.00003 -0.00333 1.63776 48 Ru 0.00020 -0.00133 -2.39093 49 Ru 0.00211 -0.01904 0.04756 50 Ru -0.00054 -0.00402 -0.19818 51 Ru -0.00064 -0.00197 0.01461 52 Ru -0.00266 -0.02302 0.03629 53 Ti -0.00256 -0.06845 0.05388 54 Ru 0.00127 -0.00725 0.06692 55 Ru 0.00002 0.00366 1.63890 56 Ru 0.00025 -0.05416 -2.39726 57 Ru 0.00071 0.01227 0.01641 58 Ru -0.00055 -0.02381 -0.25460 59 Ru 0.00080 -0.00395 0.04268 60 Ru 0.00187 0.03898 0.02787 61 Ru -0.00132 0.09169 0.05501 62 Ru 0.00001 -0.00029 1.64780 63 Ru 0.00042 0.05507 -2.39535 64 Ru 0.00160 0.00026 -0.05717 65 Ru -0.00059 0.03125 -0.24978 66 Ru -0.00008 0.00448 -0.02288 67 Ru -0.00144 -0.02729 0.03348 68 Ru -0.00556 -0.10107 0.03838 69 O -0.04734 0.00519 0.01808 70 O -0.01964 0.00795 -0.00240 71 O -0.01727 0.04659 -0.03743 72 Ti 0.00096 -0.07210 -0.03123 73 Ti -0.00483 0.02365 -0.01961 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199149 0.021291 20.154087 ( 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 0.001608 -0.012755 23.430654 ( 0.0000, 0.0000, 0.0000) 9 O 3.198724 0.004504 22.551439 ( 0.0000, 0.0000, 0.0000) 10 O 1.223981 1.550862 21.440818 ( 0.0000, 0.0000, 0.0000) 11 O 5.171150 1.551585 21.439976 ( 0.0000, 0.0000, 0.0000) 12 O -0.001120 -0.044046 25.825711 ( 0.0000, 0.0000, 0.0000) 13 O 4.451493 1.534701 24.842910 ( 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 3.197438 3.083201 20.147482 ( 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 0.001146 3.090608 23.437460 ( 0.0000, 0.0000, 0.0000) 23 O 3.199102 3.103597 22.560471 ( 0.0000, 0.0000, 0.0000) 24 O 1.241394 4.658278 21.418695 ( 0.0000, 0.0000, 0.0000) 25 O 5.151547 4.658417 21.416937 ( 0.0000, 0.0000, 0.0000) 26 O 0.001102 3.131828 25.850795 ( 0.0000, 0.0000, 0.0000) 27 O 4.433204 4.729457 24.750364 ( 0.0000, 0.0000, 0.0000) 28 O 1.959256 4.730395 24.749392 ( 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 3.198004 6.218202 20.129269 ( 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 -0.001182 6.223737 23.407856 ( 0.0000, 0.0000, 0.0000) 38 O 3.198358 6.214837 22.644863 ( 0.0000, 0.0000, 0.0000) 39 O 1.240739 7.767200 21.415317 ( 0.0000, 0.0000, 0.0000) 40 O 5.153687 7.767879 21.417155 ( 0.0000, 0.0000, 0.0000) 41 O -0.003784 6.204014 25.954680 ( 0.0000, 0.0000, 0.0000) 42 O 4.429860 7.693300 24.760243 ( 0.0000, 0.0000, 0.0000) 43 O 1.962445 7.693993 24.756012 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000076 -0.008567 21.467811 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197942 1.556239 21.446413 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196857 -0.019831 25.242819 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000023 1.551364 24.774408 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000779 3.108121 21.461439 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196496 4.641789 21.384728 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000006 4.690274 24.787476 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001149 6.214048 21.444788 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197488 7.788441 21.384569 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000049 7.715351 24.795240 ( 0.0000, 0.0000, 0.0000) 69 O 3.182621 3.237474 26.873922 ( 0.0000, 0.0000, 0.0000) 70 O 3.183922 -0.134714 26.879813 ( 0.0000, 0.0000, 0.0000) 71 O 1.941859 1.535417 24.840356 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197862 6.223637 24.490042 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197042 3.123407 25.238963 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:58:07 -1.64 +inf -537.289664 3 1 iter: 2 06:58:55 -1.50 -2.14 -609.788343 36 1 iter: 3 06:59:43 -2.09 -1.20 -551.505953 36 1 iter: 4 07:00:31 -1.92 -1.56 -536.669500 4 1 iter: 5 07:01:19 -2.67 -2.41 -536.523337 4 1 iter: 6 07:02:07 -3.24 -2.59 -536.463725 3 1 iter: 7 07:02:55 -3.47 -2.96 -536.471045 3 1 iter: 8 07:03:43 -3.96 -2.75 -536.462933 3 1 iter: 9 07:04:31 -3.77 -2.95 -536.465291 3 1 iter: 10 07:05:19 -3.94 -2.87 -536.436860 3 1 iter: 11 07:06:07 -4.05 -3.10 -536.453521 2 1 iter: 12 07:06:55 -4.14 -2.95 -536.448164 3 1 iter: 13 07:07:43 -4.29 -3.04 -536.435168 3 1 iter: 14 07:08:31 -4.44 -3.17 -536.428789 3 1 iter: 15 07:09:18 -4.53 -3.48 -536.432490 2 1 iter: 16 07:10:07 -4.45 -3.39 -536.426518 2 1 iter: 17 07:10:54 -4.84 -3.49 -536.427765 2 1 iter: 18 07:11:42 -4.94 -3.67 -536.427955 3 1 iter: 19 07:12:30 -5.28 -3.66 -536.427265 3 1 iter: 20 07:13:18 -5.69 -3.68 -536.427122 2 1 iter: 21 07:14:06 -5.74 -3.47 -536.429569 2 1 iter: 22 07:14:54 -5.80 -3.85 -536.428794 2 1 iter: 23 07:15:42 -5.58 -4.07 -536.428642 2 1 iter: 24 07:16:30 -5.43 -4.17 -536.429923 2 1 iter: 25 07:17:18 -5.90 -4.05 -536.429689 2 1 iter: 26 07:18:06 -5.99 -3.99 -536.429347 2 1 iter: 27 07:18:54 -6.47 -4.25 -536.429808 2 1 iter: 28 07:19:42 -6.68 -4.08 -536.429735 2 1 iter: 29 07:20:30 -6.20 -4.11 -536.429076 2 1 iter: 30 07:21:17 -7.04 -4.57 -536.429121 2 1 iter: 31 07:22:05 -6.82 -4.57 -536.429059 2 1 iter: 32 07:22:53 -7.14 -4.50 -536.429055 2 1 iter: 33 07:23:41 -7.38 -4.71 -536.429014 2 1 iter: 34 07:24:29 -7.54 -4.81 -536.428945 2 1 Converged after 34 iterations. Dipole moment: (-60.072366, -32.519051, -0.708062) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.836599 Potential: -593.647832 External: +0.000000 XC: -397.659430 Entropy (-ST): -1.782267 Local: +24.932851 -------------------------- Free energy: -537.320079 Extrapolated: -536.428945 Dipole-layer corrected work functions: 5.684776, 7.832975 eV Fermi level: -6.75888 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.82276 0.43633 0 335 -6.76918 0.35049 0 336 -6.75020 0.31889 0 337 -6.70314 0.24277 1 334 -6.82765 0.44364 1 335 -6.78446 0.37575 1 336 -6.76854 0.34942 1 337 -6.74784 0.31496 No gap Forces in eV/Ang: 0 O -0.00009 0.01637 -0.32219 1 O -0.00110 0.00019 0.48355 2 O -0.44918 0.00000 -0.65253 3 O 0.44940 0.00007 -0.65269 4 O -0.01423 -0.00570 -0.11555 5 O -0.00101 -0.02525 0.59238 6 O -0.02095 -0.00476 -0.07208 7 O 0.02085 -0.00647 -0.07150 8 O -0.01082 0.08140 -0.02412 9 O -0.01120 -0.00215 0.07476 10 O 0.00707 -0.01592 -0.04433 11 O 0.00251 -0.02706 -0.03236 12 O 0.00047 0.04425 0.01114 13 O 0.13885 0.14207 -0.02505 14 O 0.00001 -0.01492 -0.32752 15 O 0.00001 0.00134 0.47742 16 O -0.44999 0.00698 -0.66529 17 O 0.45002 0.00691 -0.66533 18 O -0.00198 0.03491 -0.02435 19 O -0.00071 0.01107 0.57941 20 O -0.00712 -0.00137 -0.07145 21 O 0.00684 -0.00088 -0.07077 22 O -0.01344 -0.01528 -0.04589 23 O -0.01139 -0.03823 0.01775 24 O 0.01192 0.00435 -0.03657 25 O 0.02024 -0.00093 -0.01598 26 O -0.01415 -0.01309 -0.07095 27 O -0.07778 0.06716 0.03166 28 O 0.09599 0.07315 0.02125 29 O 0.00003 -0.00763 -0.32510 30 O -0.00060 0.00119 0.35336 31 O -0.44974 -0.00704 -0.66406 32 O 0.44973 -0.00708 -0.66414 33 O -0.00549 -0.01913 -0.09003 34 O -0.00216 -0.02452 0.57780 35 O -0.01016 0.00388 -0.07218 36 O 0.01034 0.00502 -0.07084 37 O -0.00471 -0.04905 -0.05329 38 O -0.00603 0.02638 0.14206 39 O 0.02873 -0.00106 -0.02561 40 O -0.02166 -0.00337 -0.04248 41 O 0.02530 0.02459 0.18838 42 O -0.07484 -0.05740 -0.01250 43 O 0.08403 -0.06948 -0.01870 44 O 0.00001 -0.01021 1.41658 45 O 0.00003 0.01038 1.41958 46 O -0.00024 0.00092 1.45914 47 Ru -0.00015 -0.00370 1.63529 48 Ru -0.00009 -0.00136 -2.39163 49 Ru 0.00364 -0.01930 0.05645 50 Ru 0.00024 -0.01585 -0.19608 51 Ru -0.00020 0.00315 0.03296 52 Ru -0.00449 -0.04456 0.07624 53 Ti -0.00844 -0.18200 0.08128 54 Ru 0.00215 -0.08196 0.12489 55 Ru 0.00000 0.00431 1.63873 56 Ru 0.00013 -0.05359 -2.39838 57 Ru 0.00012 0.01006 0.00850 58 Ru 0.00066 -0.01809 -0.25728 59 Ru 0.00551 0.00101 0.07665 60 Ru 0.00563 0.06554 0.03466 61 Ru -0.00195 0.20959 0.08930 62 Ru -0.00007 -0.00072 1.64690 63 Ru 0.00048 0.05403 -2.39458 64 Ru 0.00247 -0.00105 -0.03015 65 Ru 0.00076 0.04525 -0.24868 66 Ru 0.00277 0.00986 -0.05318 67 Ru -0.00217 -0.04079 0.03993 68 Ru -0.00936 -0.20745 0.04537 69 O 0.02554 -0.01781 -0.01228 70 O 0.01781 0.04022 -0.01452 71 O -0.12932 0.13885 -0.04484 72 Ti 0.00195 -0.14503 -0.07492 73 Ti -0.01184 0.06323 -0.01344 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 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 3.199272 0.020701 20.155131 ( 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 0.001767 -0.005671 23.430201 ( 0.0000, 0.0000, 0.0000) 9 O 3.198861 0.005765 22.552841 ( 0.0000, 0.0000, 0.0000) 10 O 1.223907 1.548590 21.438737 ( 0.0000, 0.0000, 0.0000) 11 O 5.170400 1.549330 21.437471 ( 0.0000, 0.0000, 0.0000) 12 O -0.002196 -0.051826 25.806570 ( 0.0000, 0.0000, 0.0000) 13 O 4.448122 1.532968 24.863028 ( 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 3.197133 3.083491 20.148245 ( 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 0.000536 3.071100 23.440452 ( 0.0000, 0.0000, 0.0000) 23 O 3.199118 3.101601 22.561621 ( 0.0000, 0.0000, 0.0000) 24 O 1.239970 4.655248 21.423032 ( 0.0000, 0.0000, 0.0000) 25 O 5.151498 4.655781 21.420795 ( 0.0000, 0.0000, 0.0000) 26 O 0.000837 3.135745 25.847002 ( 0.0000, 0.0000, 0.0000) 27 O 4.435182 4.729138 24.745366 ( 0.0000, 0.0000, 0.0000) 28 O 1.956153 4.730399 24.745150 ( 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 3.197717 6.217924 20.131434 ( 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 -0.001595 6.232189 23.406498 ( 0.0000, 0.0000, 0.0000) 38 O 3.198044 6.215682 22.645810 ( 0.0000, 0.0000, 0.0000) 39 O 1.240768 7.767655 21.415838 ( 0.0000, 0.0000, 0.0000) 40 O 5.152848 7.768365 21.418398 ( 0.0000, 0.0000, 0.0000) 41 O -0.005135 6.199181 25.979255 ( 0.0000, 0.0000, 0.0000) 42 O 4.428606 7.691104 24.764347 ( 0.0000, 0.0000, 0.0000) 43 O 1.962538 7.692147 24.759540 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000437 -0.009274 21.468658 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197544 1.555746 21.446781 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196715 -0.021192 25.260275 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000213 1.552062 24.772576 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001553 3.104734 21.460251 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195688 4.640893 21.387066 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000289 4.697276 24.785509 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001819 6.214091 21.442513 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197117 7.789089 21.386469 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000274 7.696948 24.797100 ( 0.0000, 0.0000, 0.0000) 69 O 3.181528 3.264764 26.884485 ( 0.0000, 0.0000, 0.0000) 70 O 3.184095 -0.152491 26.896292 ( 0.0000, 0.0000, 0.0000) 71 O 1.944508 1.533884 24.861128 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197655 6.225556 24.491166 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196715 3.125414 25.251140 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:26:17 -1.92 +inf -536.599682 3 1 iter: 2 07:27:05 -2.25 -2.53 -546.565091 3 1 iter: 3 07:27:53 -2.43 -1.62 -536.615894 3 1 iter: 4 07:28:41 -3.10 -2.44 -536.478995 3 1 iter: 5 07:29:29 -3.75 -2.81 -536.460230 3 1 iter: 6 07:30:17 -4.04 -3.01 -536.455303 3 1 iter: 7 07:31:05 -4.28 -2.98 -536.452544 3 1 iter: 8 07:31:52 -4.10 -3.19 -536.468025 3 1 iter: 9 07:32:40 -4.55 -2.96 -536.448651 3 1 iter: 10 07:33:28 -4.68 -3.40 -536.450086 2 1 iter: 11 07:34:16 -4.69 -3.32 -536.447042 2 1 iter: 12 07:35:04 -4.68 -3.48 -536.444912 3 1 iter: 13 07:35:52 -4.83 -3.38 -536.443155 3 1 iter: 14 07:36:40 -5.34 -3.36 -536.444423 3 1 iter: 15 07:37:28 -5.44 -3.82 -536.443188 2 1 iter: 16 07:38:15 -5.50 -3.62 -536.443274 2 1 iter: 17 07:39:03 -5.77 -3.55 -536.443752 2 1 iter: 18 07:39:51 -6.15 -3.93 -536.443876 2 1 iter: 19 07:40:39 -6.31 -3.87 -536.444049 2 1 iter: 20 07:41:27 -5.60 -4.09 -536.445564 2 1 iter: 21 07:42:15 -6.25 -4.05 -536.444730 2 1 iter: 22 07:43:03 -6.44 -4.43 -536.444909 2 1 iter: 23 07:43:51 -6.61 -4.42 -536.445567 2 1 iter: 24 07:44:39 -6.67 -4.03 -536.445068 2 1 iter: 25 07:45:27 -6.59 -4.43 -536.444715 2 1 iter: 26 07:46:15 -7.17 -4.85 -536.444586 2 1 iter: 27 07:47:03 -7.82 -4.83 -536.444653 2 1 Converged after 27 iterations. Dipole moment: (-59.758934, -31.298694, -0.715304) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.980477 Potential: -592.971757 External: +0.000000 XC: -397.507237 Entropy (-ST): -1.755481 Local: +24.931606 -------------------------- Free energy: -537.322393 Extrapolated: -536.444653 Dipole-layer corrected work functions: 5.685078, 7.855249 eV Fermi level: -6.77016 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.84685 0.45523 0 335 -6.78048 0.35052 0 336 -6.75474 0.30768 0 337 -6.71480 0.24335 1 334 -6.85466 0.46634 1 335 -6.79678 0.37744 1 336 -6.78618 0.35996 1 337 -6.76000 0.31641 No gap Forces in eV/Ang: 0 O -0.00017 0.01485 -0.31998 1 O -0.00130 0.00044 0.48602 2 O -0.44969 0.00002 -0.65167 3 O 0.45002 0.00011 -0.65187 4 O -0.01777 -0.00598 -0.13195 5 O -0.00219 -0.03516 0.58105 6 O -0.02255 -0.00463 -0.07075 7 O 0.02225 -0.00683 -0.07053 8 O -0.01655 0.07861 -0.07029 9 O -0.01382 -0.01107 0.06354 10 O 0.01405 -0.01281 -0.04270 11 O -0.00237 -0.02763 -0.02345 12 O 0.00234 -0.02501 0.13371 13 O 0.15191 0.15634 -0.06062 14 O -0.00003 -0.01308 -0.32851 15 O 0.00004 0.00101 0.47941 16 O -0.45024 0.00692 -0.66458 17 O 0.45032 0.00683 -0.66459 18 O -0.00274 0.03143 -0.02904 19 O -0.00208 0.01353 0.57726 20 O -0.00863 -0.00092 -0.06941 21 O 0.00805 -0.00038 -0.06928 22 O -0.01323 0.09287 -0.04054 23 O -0.01312 -0.04625 0.01700 24 O 0.01839 0.00805 -0.03987 25 O 0.01580 0.00007 -0.02858 26 O -0.01572 0.00710 -0.06461 27 O -0.08458 0.07650 0.03881 28 O 0.10077 0.08033 0.02508 29 O -0.00004 -0.01162 -0.32728 30 O -0.00064 0.00159 0.35681 31 O -0.44989 -0.00703 -0.66321 32 O 0.44994 -0.00708 -0.66327 33 O -0.00600 -0.02078 -0.10884 34 O -0.00371 -0.03661 0.57800 35 O -0.01122 0.00302 -0.07043 36 O 0.01117 0.00460 -0.06964 37 O -0.00647 -0.06912 -0.08076 38 O -0.00711 0.02745 0.15660 39 O 0.03018 -0.00317 -0.03041 40 O -0.01915 -0.00525 -0.05338 41 O 0.03350 0.01154 0.14282 42 O -0.07397 -0.08121 -0.01009 43 O 0.08837 -0.08692 -0.01614 44 O 0.00005 -0.01009 1.41739 45 O 0.00007 0.01032 1.41991 46 O -0.00033 0.00087 1.45897 47 Ru -0.00022 -0.00340 1.63348 48 Ru -0.00024 -0.00041 -2.39004 49 Ru 0.00430 -0.02079 0.06322 50 Ru 0.00076 -0.02253 -0.19436 51 Ru 0.00062 0.01090 0.03711 52 Ru -0.00469 -0.04917 0.09036 53 Ti -0.00930 -0.19285 0.06505 54 Ru 0.00006 -0.13943 0.11994 55 Ru -0.00001 0.00421 1.63830 56 Ru 0.00006 -0.05401 -2.39654 57 Ru 0.00013 0.01149 0.01419 58 Ru 0.00136 -0.01998 -0.25874 59 Ru 0.00932 0.00216 0.08922 60 Ru 0.00865 0.07102 0.02864 61 Ru -0.00407 0.22266 0.12945 62 Ru -0.00011 -0.00105 1.64606 63 Ru 0.00046 0.05338 -2.39215 64 Ru 0.00274 -0.00163 -0.00486 65 Ru 0.00158 0.05924 -0.25034 66 Ru 0.00584 0.01206 -0.06780 67 Ru -0.00263 -0.04465 0.02719 68 Ru -0.01119 -0.15906 0.05596 69 O 0.00691 -0.06863 -0.03611 70 O -0.01421 0.04719 -0.01944 71 O -0.15315 0.14966 -0.07994 72 Ti 0.00237 -0.16409 -0.08723 73 Ti -0.00985 0.05453 -0.02327 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198941 0.019583 20.153522 ( 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 0.001293 -0.004671 23.428366 ( 0.0000, 0.0000, 0.0000) 9 O 3.198549 0.006063 22.560218 ( 0.0000, 0.0000, 0.0000) 10 O 1.224276 1.548181 21.436437 ( 0.0000, 0.0000, 0.0000) 11 O 5.170460 1.548804 21.435776 ( 0.0000, 0.0000, 0.0000) 12 O -0.001754 -0.050722 25.813933 ( 0.0000, 0.0000, 0.0000) 13 O 4.451874 1.537738 24.857409 ( 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 3.197523 3.085964 20.149804 ( 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 0.000507 3.076922 23.438728 ( 0.0000, 0.0000, 0.0000) 23 O 3.198291 3.100612 22.562134 ( 0.0000, 0.0000, 0.0000) 24 O 1.239760 4.656050 21.422719 ( 0.0000, 0.0000, 0.0000) 25 O 5.152885 4.656466 21.421078 ( 0.0000, 0.0000, 0.0000) 26 O 0.000498 3.135569 25.844691 ( 0.0000, 0.0000, 0.0000) 27 O 4.433818 4.730879 24.749741 ( 0.0000, 0.0000, 0.0000) 28 O 1.957970 4.732326 24.748796 ( 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 3.197706 6.217125 20.131425 ( 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 -0.001560 6.228185 23.403183 ( 0.0000, 0.0000, 0.0000) 38 O 3.197678 6.216525 22.650410 ( 0.0000, 0.0000, 0.0000) 39 O 1.241943 7.768403 21.415533 ( 0.0000, 0.0000, 0.0000) 40 O 5.152239 7.768791 21.417450 ( 0.0000, 0.0000, 0.0000) 41 O -0.003899 6.201228 25.973057 ( 0.0000, 0.0000, 0.0000) 42 O 4.427628 7.688713 24.764721 ( 0.0000, 0.0000, 0.0000) 43 O 1.964183 7.689187 24.760656 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000296 -0.008733 21.467131 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197561 1.553771 21.448768 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196498 -0.027955 25.254323 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000196 1.548416 24.776721 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001110 3.105334 21.461806 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196171 4.642534 21.389462 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000421 4.699917 24.785754 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001362 6.214766 21.439656 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197292 7.789208 21.389682 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000459 7.699007 24.794702 ( 0.0000, 0.0000, 0.0000) 69 O 3.183372 3.258054 26.879581 ( 0.0000, 0.0000, 0.0000) 70 O 3.184619 -0.148335 26.890943 ( 0.0000, 0.0000, 0.0000) 71 O 1.941314 1.538532 24.855718 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197637 6.220527 24.493495 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196340 3.126657 25.246308 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:48:51 -2.58 +inf -536.563863 3 1 iter: 2 07:49:39 -2.47 -2.64 -544.770858 4 1 iter: 3 07:50:27 -2.72 -1.66 -536.522559 4 1 iter: 4 07:51:15 -3.26 -2.64 -536.474234 3 1 iter: 5 07:52:03 -4.06 -2.89 -536.453534 3 1 iter: 6 07:52:51 -4.37 -3.26 -536.454497 2 1 iter: 7 07:53:39 -4.85 -3.51 -536.452356 3 1 iter: 8 07:54:27 -4.86 -3.42 -536.451930 3 1 iter: 9 07:55:15 -5.11 -3.56 -536.454694 2 1 iter: 10 07:56:03 -5.26 -3.58 -536.453949 2 1 iter: 11 07:56:51 -5.47 -3.74 -536.451526 2 1 iter: 12 07:57:39 -5.35 -3.66 -536.455225 2 1 iter: 13 07:58:26 -5.51 -3.56 -536.454548 3 1 iter: 14 07:59:15 -6.05 -3.75 -536.454000 2 1 iter: 15 08:00:03 -6.30 -3.82 -536.453240 2 1 iter: 16 08:00:50 -6.42 -4.08 -536.452995 2 1 iter: 17 08:01:38 -6.42 -4.22 -536.452265 2 1 iter: 18 08:02:26 -6.95 -4.25 -536.452892 2 1 iter: 19 08:03:14 -7.07 -4.28 -536.452641 2 1 iter: 20 08:04:02 -6.57 -4.44 -536.452297 2 1 iter: 21 08:04:50 -6.92 -4.44 -536.452558 2 1 iter: 22 08:05:38 -7.43 -4.88 -536.452603 2 1 Converged after 22 iterations. Dipole moment: (-59.841547, -31.372670, -0.711924) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.960378 Potential: -592.955327 External: +0.000000 XC: -397.508590 Entropy (-ST): -1.758590 Local: +24.930231 -------------------------- Free energy: -537.331898 Extrapolated: -536.452603 Dipole-layer corrected work functions: 5.684961, 7.844879 eV Fermi level: -6.76492 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.83873 0.45105 0 335 -6.77641 0.35246 0 336 -6.75183 0.31155 0 337 -6.70982 0.24376 1 334 -6.84655 0.46230 1 335 -6.79185 0.37795 1 336 -6.78005 0.35851 1 337 -6.75521 0.31716 No gap Forces in eV/Ang: 0 O -0.00009 0.01426 -0.32109 1 O -0.00097 0.00088 0.48504 2 O -0.44976 -0.00012 -0.65158 3 O 0.44998 -0.00007 -0.65174 4 O -0.01275 -0.00373 -0.08204 5 O -0.00169 -0.03898 0.57566 6 O -0.02359 -0.00253 -0.06938 7 O 0.02351 -0.00408 -0.06878 8 O -0.01421 0.07578 -0.01113 9 O -0.00669 -0.01453 -0.00090 10 O 0.01068 -0.00290 -0.01358 11 O -0.00515 -0.01412 -0.00181 12 O 0.00199 -0.03156 0.06989 13 O 0.10537 0.10440 -0.04681 14 O -0.00001 -0.01382 -0.32681 15 O -0.00015 -0.00038 0.48131 16 O -0.45026 0.00707 -0.66418 17 O 0.45030 0.00702 -0.66421 18 O -0.00398 0.00603 -0.01609 19 O -0.00152 0.01620 0.57872 20 O -0.00924 -0.00142 -0.07099 21 O 0.00890 -0.00117 -0.07058 22 O -0.01163 0.03893 -0.03286 23 O -0.00788 -0.03037 -0.00268 24 O 0.02616 0.00607 -0.04137 25 O -0.00390 -0.00012 -0.03299 26 O -0.01134 0.02038 -0.06421 27 O -0.05358 0.05171 0.01971 28 O 0.07249 0.05239 0.00847 29 O -0.00002 -0.00914 -0.32764 30 O -0.00044 0.00113 0.35921 31 O -0.45003 -0.00703 -0.66347 32 O 0.45006 -0.00707 -0.66352 33 O -0.00429 -0.01371 -0.07883 34 O -0.00255 -0.02993 0.56455 35 O -0.00927 0.00171 -0.07203 36 O 0.00931 0.00299 -0.07134 37 O -0.00313 -0.06505 -0.03586 38 O -0.00284 0.01091 0.10052 39 O 0.01711 -0.00620 -0.02467 40 O -0.01077 -0.00600 -0.04338 41 O 0.01678 0.00727 0.20868 42 O -0.02711 -0.05930 -0.00082 43 O 0.03176 -0.05888 -0.00651 44 O 0.00005 -0.01044 1.41845 45 O 0.00004 0.01033 1.41884 46 O -0.00024 0.00076 1.45917 47 Ru -0.00017 -0.00349 1.63411 48 Ru -0.00010 0.00089 -2.39046 49 Ru 0.00318 -0.02525 0.06407 50 Ru 0.00043 -0.01453 -0.19532 51 Ru 0.00081 0.00313 0.02570 52 Ru -0.00175 -0.02688 0.05414 53 Ti -0.00509 -0.09677 0.06146 54 Ru -0.00321 -0.02409 0.03364 55 Ru -0.00001 0.00388 1.63733 56 Ru 0.00010 -0.05494 -2.39625 57 Ru 0.00072 0.01879 0.03934 58 Ru 0.00087 -0.03229 -0.25978 59 Ru 0.00756 -0.00342 0.07178 60 Ru 0.00776 0.03783 0.01046 61 Ru -0.00294 0.13833 0.09306 62 Ru -0.00007 -0.00064 1.64578 63 Ru 0.00033 0.05353 -2.39435 64 Ru 0.00189 -0.00017 0.00498 65 Ru 0.00107 0.06095 -0.25713 66 Ru 0.00560 0.00339 -0.03475 67 Ru -0.00208 -0.02805 -0.00669 68 Ru -0.00539 -0.13576 0.04917 69 O 0.00684 -0.05669 0.01237 70 O -0.01740 0.05290 -0.05034 71 O -0.10052 0.09311 -0.05786 72 Ti 0.00109 -0.10781 -0.06257 73 Ti -0.00280 0.02724 -0.02882 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198281 0.018112 20.151189 ( 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 0.000538 0.000489 23.425292 ( 0.0000, 0.0000, 0.0000) 9 O 3.198122 0.005727 22.564727 ( 0.0000, 0.0000, 0.0000) 10 O 1.224286 1.546905 21.433936 ( 0.0000, 0.0000, 0.0000) 11 O 5.170702 1.547036 21.433698 ( 0.0000, 0.0000, 0.0000) 12 O -0.001640 -0.052434 25.816268 ( 0.0000, 0.0000, 0.0000) 13 O 4.455409 1.544399 24.856762 ( 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 3.197536 3.088336 20.151308 ( 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 -0.000107 3.077545 23.437827 ( 0.0000, 0.0000, 0.0000) 23 O 3.197563 3.098537 22.562451 ( 0.0000, 0.0000, 0.0000) 24 O 1.239819 4.656110 21.422653 ( 0.0000, 0.0000, 0.0000) 25 O 5.153957 4.656387 21.421373 ( 0.0000, 0.0000, 0.0000) 26 O -0.000318 3.136875 25.839513 ( 0.0000, 0.0000, 0.0000) 27 O 4.433037 4.733272 24.752572 ( 0.0000, 0.0000, 0.0000) 28 O 1.959398 4.735010 24.751154 ( 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 3.197428 6.215942 20.130079 ( 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 -0.001793 6.225622 23.399262 ( 0.0000, 0.0000, 0.0000) 38 O 3.197360 6.218214 22.656545 ( 0.0000, 0.0000, 0.0000) 39 O 1.243271 7.768728 21.415144 ( 0.0000, 0.0000, 0.0000) 40 O 5.151258 7.768848 21.416179 ( 0.0000, 0.0000, 0.0000) 41 O -0.002498 6.201389 25.984011 ( 0.0000, 0.0000, 0.0000) 42 O 4.425618 7.685550 24.765965 ( 0.0000, 0.0000, 0.0000) 43 O 1.966301 7.685589 24.762036 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000238 -0.008690 21.466396 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197372 1.551551 21.450495 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196119 -0.037765 25.254799 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000377 1.544633 24.780170 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000834 3.105040 21.464370 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196482 4.644425 21.392113 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000610 4.708417 24.788687 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001079 6.215245 21.435414 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197233 7.788320 21.392149 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000883 7.691103 24.795687 ( 0.0000, 0.0000, 0.0000) 69 O 3.185883 3.257383 26.878799 ( 0.0000, 0.0000, 0.0000) 70 O 3.185179 -0.148453 26.890860 ( 0.0000, 0.0000, 0.0000) 71 O 1.938291 1.544589 24.855745 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197599 6.214677 24.494339 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.195944 3.130004 25.245351 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:07:26 -2.47 +inf -536.536620 3 1 iter: 2 08:08:14 -2.53 -2.66 -542.953429 3 1 iter: 3 08:09:03 -2.71 -1.71 -536.489805 3 1 iter: 4 08:09:50 -3.52 -2.86 -536.476027 3 1 iter: 5 08:10:38 -4.19 -3.11 -536.471376 3 1 iter: 6 08:11:26 -4.50 -3.39 -536.468045 3 1 iter: 7 08:12:14 -4.86 -3.40 -536.468705 2 1 iter: 8 08:13:02 -4.82 -3.45 -536.481166 3 1 iter: 9 08:13:50 -5.08 -3.10 -536.468284 2 1 iter: 10 08:14:38 -5.26 -3.68 -536.468344 2 1 iter: 11 08:15:26 -5.46 -3.75 -536.468154 3 1 iter: 12 08:16:14 -5.49 -3.67 -536.469255 3 1 iter: 13 08:17:02 -5.51 -3.71 -536.467889 3 1 iter: 14 08:17:50 -5.74 -3.92 -536.466863 2 1 iter: 15 08:18:38 -6.11 -3.82 -536.468314 2 1 iter: 16 08:19:26 -6.38 -3.89 -536.467503 2 1 iter: 17 08:20:14 -6.41 -4.26 -536.467180 2 1 iter: 18 08:21:02 -6.84 -4.31 -536.467443 2 1 iter: 19 08:21:49 -6.95 -4.36 -536.467312 2 1 iter: 20 08:22:37 -6.83 -4.43 -536.467118 2 1 iter: 21 08:23:25 -7.13 -4.24 -536.467708 2 1 iter: 22 08:24:13 -7.06 -4.26 -536.467424 2 1 iter: 23 08:25:01 -7.08 -4.70 -536.467292 2 1 iter: 24 08:25:49 -7.26 -4.64 -536.467490 2 1 iter: 25 08:26:37 -7.58 -4.69 -536.467441 2 1 Converged after 25 iterations. Dipole moment: (-59.783559, -31.054546, -0.711414) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.359110 Potential: -592.464510 External: +0.000000 XC: -397.423831 Entropy (-ST): -1.745143 Local: +24.934362 -------------------------- Free energy: -537.340012 Extrapolated: -536.467441 Dipole-layer corrected work functions: 5.685094, 7.843464 eV Fermi level: -6.76428 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.84068 0.45482 0 335 -6.77560 0.35219 0 336 -6.75140 0.31189 0 337 -6.70997 0.24498 1 334 -6.84817 0.46549 1 335 -6.79138 0.37823 1 336 -6.78013 0.35970 1 337 -6.75465 0.31730 No gap Forces in eV/Ang: 0 O -0.00008 0.01284 -0.32119 1 O -0.00048 0.00164 0.48457 2 O -0.45008 -0.00024 -0.65131 3 O 0.45021 -0.00022 -0.65138 4 O -0.00563 0.00077 -0.01671 5 O -0.00095 -0.04775 0.56502 6 O -0.02513 -0.00036 -0.06769 7 O 0.02496 -0.00123 -0.06743 8 O -0.00956 0.00751 0.08646 9 O -0.00293 -0.01449 -0.04827 10 O 0.01099 0.01325 0.01671 11 O -0.01524 0.01054 0.02035 12 O 0.00115 -0.09044 0.04618 13 O 0.01310 0.00793 -0.00006 14 O 0.00000 -0.01380 -0.32525 15 O -0.00014 -0.00167 0.48362 16 O -0.45034 0.00734 -0.66393 17 O 0.45036 0.00733 -0.66392 18 O -0.00302 -0.02170 -0.00196 19 O -0.00089 0.01838 0.58651 20 O -0.00862 -0.00277 -0.07328 21 O 0.00826 -0.00282 -0.07320 22 O -0.00617 0.03110 0.01653 23 O -0.00147 -0.00144 -0.02411 24 O 0.02691 0.00210 -0.03708 25 O -0.02601 -0.00220 -0.03190 26 O -0.00286 0.05203 -0.04288 27 O -0.00520 0.01309 -0.00213 28 O 0.01520 0.00701 -0.01048 29 O -0.00003 -0.00825 -0.32886 30 O -0.00013 0.00111 0.36082 31 O -0.45010 -0.00721 -0.66378 32 O 0.45014 -0.00723 -0.66378 33 O -0.00098 -0.00034 -0.02453 34 O -0.00140 -0.02656 0.54082 35 O -0.00638 0.00047 -0.07377 36 O 0.00619 0.00136 -0.07372 37 O 0.00270 -0.06057 -0.00159 38 O 0.00185 -0.02217 -0.04592 39 O -0.00539 -0.00732 -0.01599 40 O 0.00523 -0.00500 -0.02614 41 O 0.01369 0.01677 0.22464 42 O 0.04740 -0.05044 0.00944 43 O -0.05218 -0.04420 0.00711 44 O 0.00007 -0.01055 1.41888 45 O 0.00002 0.01064 1.41768 46 O -0.00013 0.00047 1.45947 47 Ru -0.00011 -0.00369 1.63486 48 Ru -0.00011 0.00161 -2.39133 49 Ru 0.00163 -0.03128 0.05572 50 Ru 0.00043 -0.00727 -0.19380 51 Ru 0.00068 0.00039 0.00823 52 Ru 0.00234 -0.00563 0.01044 53 Ti 0.00006 0.03710 0.02102 54 Ru -0.00520 0.05600 -0.07958 55 Ru -0.00001 0.00372 1.63696 56 Ru 0.00004 -0.05597 -2.39770 57 Ru 0.00056 0.02726 0.06184 58 Ru 0.00070 -0.04971 -0.26128 59 Ru 0.00673 -0.01000 0.04431 60 Ru 0.00904 -0.00846 -0.00727 61 Ru -0.00316 0.05598 0.04964 62 Ru -0.00003 -0.00037 1.64619 63 Ru 0.00009 0.05404 -2.39780 64 Ru 0.00070 -0.00173 -0.00024 65 Ru 0.00087 0.07093 -0.26559 66 Ru 0.00731 -0.00688 -0.00861 67 Ru 0.00081 0.00009 -0.03839 68 Ru 0.00099 -0.04573 0.03565 69 O -0.00373 -0.04662 0.03029 70 O -0.01870 0.03545 -0.03797 71 O -0.01489 0.00037 -0.01756 72 Ti -0.00064 -0.03367 0.00219 73 Ti 0.00635 -0.02727 -0.02881 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu 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 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 3.197782 0.017882 20.149817 ( 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 0.000098 0.003727 23.424797 ( 0.0000, 0.0000, 0.0000) 9 O 3.197795 0.004598 22.561074 ( 0.0000, 0.0000, 0.0000) 10 O 1.223884 1.546364 21.434092 ( 0.0000, 0.0000, 0.0000) 11 O 5.171012 1.546033 21.433797 ( 0.0000, 0.0000, 0.0000) 12 O -0.001796 -0.055364 25.814637 ( 0.0000, 0.0000, 0.0000) 13 O 4.455457 1.547121 24.859343 ( 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 3.197152 3.088102 20.151049 ( 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 -0.000700 3.075974 23.438884 ( 0.0000, 0.0000, 0.0000) 23 O 3.197597 3.097658 22.561829 ( 0.0000, 0.0000, 0.0000) 24 O 1.240460 4.655840 21.421808 ( 0.0000, 0.0000, 0.0000) 25 O 5.153567 4.655964 21.420455 ( 0.0000, 0.0000, 0.0000) 26 O -0.000895 3.138484 25.836880 ( 0.0000, 0.0000, 0.0000) 27 O 4.433524 4.734042 24.751483 ( 0.0000, 0.0000, 0.0000) 28 O 1.959332 4.735801 24.750133 ( 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 3.197153 6.215513 20.127835 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002014 6.225146 23.398318 ( 0.0000, 0.0000, 0.0000) 38 O 3.197447 6.218918 22.656912 ( 0.0000, 0.0000, 0.0000) 39 O 1.243385 7.768138 21.414784 ( 0.0000, 0.0000, 0.0000) 40 O 5.151039 7.768303 21.415299 ( 0.0000, 0.0000, 0.0000) 41 O -0.001613 6.200400 26.001361 ( 0.0000, 0.0000, 0.0000) 42 O 4.424865 7.684537 24.765975 ( 0.0000, 0.0000, 0.0000) 43 O 1.966608 7.684577 24.761565 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000269 -0.009069 21.467320 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197198 1.551178 21.450229 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.195912 -0.041769 25.259594 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000577 1.543936 24.779635 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000810 3.104598 21.466339 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196538 4.644859 21.391909 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000668 4.715285 24.793059 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001075 6.214980 21.433693 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197048 7.786986 21.390616 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001146 7.682470 24.799633 ( 0.0000, 0.0000, 0.0000) 69 O 3.186909 3.259033 26.881543 ( 0.0000, 0.0000, 0.0000) 70 O 3.185267 -0.150174 26.894799 ( 0.0000, 0.0000, 0.0000) 71 O 1.938230 1.546698 24.858539 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197615 6.212580 24.492150 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.195979 3.132221 25.247518 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:28:25 -2.63 +inf -536.745798 3 1 iter: 2 08:29:13 -2.03 -2.37 -563.625059 3 1 iter: 3 08:30:01 -2.48 -1.37 -539.686085 3 1 iter: 4 08:30:49 -2.39 -1.89 -536.552649 3 1 iter: 5 08:31:37 -3.25 -2.66 -536.496355 3 1 iter: 6 08:32:25 -4.00 -2.97 -536.482854 3 1 iter: 7 08:33:13 -4.37 -3.43 -536.482869 2 1 iter: 8 08:34:01 -4.83 -3.26 -536.484377 3 1 iter: 9 08:34:49 -4.96 -3.48 -536.483568 3 1 iter: 10 08:35:37 -5.10 -3.45 -536.481333 3 1 iter: 11 08:36:24 -5.21 -3.70 -536.484033 3 1 iter: 12 08:37:12 -5.26 -3.37 -536.481974 3 1 iter: 13 08:38:00 -5.31 -3.58 -536.478396 3 1 iter: 14 08:38:48 -5.47 -3.44 -536.480129 3 1 iter: 15 08:39:36 -5.62 -3.84 -536.479162 2 1 iter: 16 08:40:24 -5.50 -4.11 -536.478414 2 1 iter: 17 08:41:12 -5.83 -3.84 -536.478563 2 1 iter: 18 08:42:00 -5.98 -4.06 -536.478356 2 1 iter: 19 08:42:47 -6.32 -3.82 -536.478962 2 1 iter: 20 08:43:35 -6.50 -4.44 -536.478896 2 1 iter: 21 08:44:23 -6.52 -4.34 -536.479340 2 1 iter: 22 08:45:11 -7.20 -4.40 -536.479004 2 1 iter: 23 08:45:59 -7.43 -4.75 -536.479051 2 1 Converged after 23 iterations. Dipole moment: (-59.697369, -30.648329, -0.713939) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.797001 Potential: -592.028491 External: +0.000000 XC: -397.322369 Entropy (-ST): -1.731212 Local: +24.940415 -------------------------- Free energy: -537.344657 Extrapolated: -536.479051 Dipole-layer corrected work functions: 5.685334, 7.851364 eV Fermi level: -6.76835 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.84864 0.46040 0 335 -6.77802 0.34943 0 336 -6.75424 0.30985 0 337 -6.71470 0.24600 1 334 -6.85448 0.46863 1 335 -6.79490 0.37733 1 336 -6.78486 0.36079 1 337 -6.75805 0.31618 No gap Forces in eV/Ang: 0 O -0.00012 0.01102 -0.32129 1 O -0.00020 0.00184 0.48323 2 O -0.45097 -0.00024 -0.65069 3 O 0.45110 -0.00021 -0.65070 4 O -0.00286 0.00430 -0.00278 5 O -0.00056 -0.05089 0.56515 6 O -0.02581 0.00005 -0.06829 7 O 0.02542 -0.00066 -0.06917 8 O -0.00746 -0.02910 0.11645 9 O -0.00207 -0.02222 -0.01730 10 O 0.01703 0.01489 0.01266 11 O -0.02286 0.01746 0.01453 12 O 0.00125 -0.10271 0.05306 13 O 0.00508 -0.01015 0.00697 14 O -0.00002 -0.01291 -0.32533 15 O 0.00012 -0.00139 0.48337 16 O -0.45093 0.00757 -0.66366 17 O 0.45096 0.00756 -0.66359 18 O 0.00103 -0.02144 0.00028 19 O -0.00089 0.01573 0.58935 20 O -0.00721 -0.00404 -0.07577 21 O 0.00673 -0.00408 -0.07663 22 O -0.00226 0.06347 0.01795 23 O -0.00184 0.00688 -0.01833 24 O 0.01518 -0.00128 -0.02612 25 O -0.01860 -0.00383 -0.02049 26 O 0.00150 0.06499 -0.01898 27 O 0.00024 0.02845 0.01046 28 O 0.00444 0.01768 0.00362 29 O -0.00003 -0.00852 -0.32999 30 O 0.00007 0.00150 0.35885 31 O -0.45054 -0.00747 -0.66344 32 O 0.45059 -0.00749 -0.66338 33 O 0.00092 -0.00063 0.01133 34 O -0.00117 -0.02764 0.53675 35 O -0.00581 0.00064 -0.07578 36 O 0.00543 0.00127 -0.07659 37 O 0.00497 -0.06891 0.02464 38 O 0.00191 -0.03376 -0.08223 39 O -0.01119 -0.00214 -0.01151 40 O 0.01087 -0.00068 -0.01742 41 O 0.00010 -0.00094 0.19891 42 O 0.06826 -0.06338 0.01962 43 O -0.07092 -0.05539 0.01860 44 O 0.00006 -0.01025 1.41657 45 O 0.00006 0.01103 1.41614 46 O -0.00008 0.00016 1.45824 47 Ru -0.00008 -0.00386 1.63502 48 Ru -0.00025 0.00061 -2.39317 49 Ru 0.00088 -0.03210 0.04258 50 Ru 0.00047 -0.00509 -0.18932 51 Ru -0.00027 -0.00247 -0.00220 52 Ru 0.00393 0.00675 -0.01071 53 Ti -0.00073 0.07501 -0.00965 54 Ru -0.00385 0.05552 -0.11014 55 Ru -0.00001 0.00390 1.63714 56 Ru -0.00011 -0.05599 -2.40098 57 Ru -0.00018 0.02746 0.05855 58 Ru 0.00065 -0.05748 -0.26177 59 Ru 0.00484 -0.00009 0.02057 60 Ru 0.00874 -0.03083 -0.02214 61 Ru -0.00228 0.03605 0.03251 62 Ru -0.00001 -0.00043 1.64680 63 Ru -0.00008 0.05467 -2.40056 64 Ru 0.00014 -0.00486 -0.02634 65 Ru 0.00084 0.07836 -0.26817 66 Ru 0.00663 -0.01444 -0.00110 67 Ru 0.00334 0.00974 -0.04257 68 Ru 0.00330 0.02629 0.02217 69 O -0.00663 -0.04448 -0.00462 70 O -0.02028 0.02643 -0.01839 71 O -0.01244 -0.00966 -0.01315 72 Ti -0.00308 -0.00042 0.03155 73 Ti 0.00416 -0.06134 -0.01082 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 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 3.196739 0.017870 20.147157 ( 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 -0.000833 0.005953 23.425885 ( 0.0000, 0.0000, 0.0000) 9 O 3.197224 0.000805 22.550127 ( 0.0000, 0.0000, 0.0000) 10 O 1.223245 1.546529 21.436207 ( 0.0000, 0.0000, 0.0000) 11 O 5.171636 1.545303 21.435523 ( 0.0000, 0.0000, 0.0000) 12 O -0.001815 -0.058991 25.818777 ( 0.0000, 0.0000, 0.0000) 13 O 4.455817 1.551891 24.856217 ( 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 3.196308 3.086491 20.149653 ( 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 -0.001848 3.080848 23.439993 ( 0.0000, 0.0000, 0.0000) 23 O 3.198173 3.097259 22.559516 ( 0.0000, 0.0000, 0.0000) 24 O 1.242703 4.656310 21.417767 ( 0.0000, 0.0000, 0.0000) 25 O 5.152085 4.655977 21.416276 ( 0.0000, 0.0000, 0.0000) 26 O -0.001839 3.140472 25.832434 ( 0.0000, 0.0000, 0.0000) 27 O 4.434320 4.736380 24.751313 ( 0.0000, 0.0000, 0.0000) 28 O 1.959939 4.737695 24.750132 ( 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 3.196687 6.214982 20.122757 ( 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 -0.002232 6.220666 23.399347 ( 0.0000, 0.0000, 0.0000) 38 O 3.198126 6.219273 22.655896 ( 0.0000, 0.0000, 0.0000) 39 O 1.243037 7.766223 21.413942 ( 0.0000, 0.0000, 0.0000) 40 O 5.151317 7.766596 21.413205 ( 0.0000, 0.0000, 0.0000) 41 O 0.000305 6.199733 26.033544 ( 0.0000, 0.0000, 0.0000) 42 O 4.425502 7.683734 24.764627 ( 0.0000, 0.0000, 0.0000) 43 O 1.965201 7.684040 24.758651 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000239 -0.010028 21.468958 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197083 1.551598 21.448022 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.195594 -0.045326 25.261281 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000902 1.543282 24.775399 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000574 3.105264 21.470166 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196949 4.645371 21.389699 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000561 4.727080 24.803855 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000894 6.213773 21.432356 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196835 7.783318 21.385400 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001425 7.672606 24.809330 ( 0.0000, 0.0000, 0.0000) 69 O 3.188900 3.249627 26.883107 ( 0.0000, 0.0000, 0.0000) 70 O 3.185027 -0.145838 26.895672 ( 0.0000, 0.0000, 0.0000) 71 O 1.937766 1.550192 24.854938 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197698 6.210127 24.488192 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196413 3.134233 25.248052 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:47:48 -2.16 +inf -536.988531 4 1 iter: 2 08:48:35 -1.85 -2.27 -574.638256 2 1 iter: 3 08:49:23 -2.42 -1.29 -544.432399 4 1 iter: 4 08:50:11 -2.14 -1.69 -537.275569 3 1 iter: 5 08:50:59 -2.82 -2.14 -536.557774 4 1 iter: 6 08:51:47 -3.64 -2.72 -536.509637 3 1 iter: 7 08:52:35 -4.04 -3.11 -536.499491 3 1 iter: 8 08:53:22 -4.49 -3.27 -536.498966 3 1 iter: 9 08:54:10 -4.63 -3.34 -536.503246 3 1 iter: 10 08:54:58 -5.03 -3.18 -536.497625 2 1 iter: 11 08:55:46 -5.05 -3.45 -536.495750 3 1 iter: 12 08:56:34 -4.96 -3.57 -536.495525 2 1 iter: 13 08:57:22 -4.98 -3.60 -536.492951 2 1 iter: 14 08:58:10 -5.42 -3.73 -536.493171 2 1 iter: 15 08:58:58 -5.69 -3.67 -536.494748 2 1 iter: 16 08:59:45 -5.69 -3.65 -536.493081 2 1 iter: 17 09:00:33 -5.72 -3.85 -536.492767 3 1 iter: 18 09:01:21 -6.21 -3.76 -536.492931 2 1 iter: 19 09:02:09 -6.58 -3.86 -536.493079 2 1 iter: 20 09:02:57 -6.60 -4.05 -536.493127 2 1 iter: 21 09:03:45 -6.15 -4.12 -536.493529 2 1 iter: 22 09:04:33 -6.43 -4.58 -536.493687 2 1 iter: 23 09:05:21 -7.00 -4.38 -536.493273 2 1 iter: 24 09:06:08 -6.84 -4.40 -536.493701 2 1 iter: 25 09:06:56 -7.07 -4.43 -536.493576 2 1 iter: 26 09:07:44 -7.42 -4.64 -536.493487 2 1 Converged after 26 iterations. Dipole moment: (-59.614748, -30.255995, -0.717565) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.728219 Potential: -591.197652 External: +0.000000 XC: -397.128611 Entropy (-ST): -1.713294 Local: +24.961204 -------------------------- Free energy: -537.350134 Extrapolated: -536.493487 Dipole-layer corrected work functions: 5.685586, 7.862615 eV Fermi level: -6.77410 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.85842 0.46610 0 335 -6.78006 0.34327 0 336 -6.75852 0.30742 0 337 -6.72174 0.24801 1 334 -6.86129 0.47010 1 335 -6.79950 0.37544 1 336 -6.79013 0.35999 1 337 -6.76249 0.31400 No gap Forces in eV/Ang: 0 O -0.00019 0.00795 -0.32263 1 O 0.00041 0.00239 0.47928 2 O -0.45028 -0.00022 -0.65139 3 O 0.45041 -0.00018 -0.65129 4 O 0.00160 0.00983 0.01357 5 O 0.00095 -0.05018 0.56689 6 O -0.02499 -0.00053 -0.07002 7 O 0.02406 -0.00104 -0.07265 8 O -0.00581 -0.04630 0.13762 9 O 0.00382 -0.00261 0.07232 10 O 0.01291 0.01428 0.00658 11 O -0.01857 0.02710 0.00756 12 O -0.00261 -0.08737 0.02790 13 O 0.00581 -0.07473 0.03362 14 O -0.00011 -0.01187 -0.32497 15 O 0.00076 -0.00045 0.48183 16 O -0.44996 0.00775 -0.66505 17 O 0.45001 0.00775 -0.66488 18 O 0.00809 -0.01816 -0.00237 19 O 0.00015 0.00770 0.59306 20 O -0.00349 -0.00653 -0.07813 21 O 0.00283 -0.00647 -0.08047 22 O 0.00385 0.02320 0.01504 23 O -0.00413 0.02082 0.00022 24 O -0.01858 -0.00974 0.00559 25 O 0.00863 -0.00794 0.01431 26 O 0.00773 0.08219 0.02066 27 O -0.00846 0.03936 0.02615 28 O -0.00283 0.02585 0.02191 29 O -0.00004 -0.00766 -0.33260 30 O 0.00045 0.00244 0.35187 31 O -0.44935 -0.00771 -0.66455 32 O 0.44941 -0.00774 -0.66439 33 O 0.00412 0.00121 0.06208 34 O -0.00029 -0.02708 0.53574 35 O -0.00394 0.00190 -0.07727 36 O 0.00320 0.00207 -0.07930 37 O 0.00451 -0.05786 0.07070 38 O -0.00050 -0.04675 -0.11672 39 O -0.01718 0.00798 -0.00603 40 O 0.01860 0.00703 -0.00183 41 O -0.00293 0.02126 0.07801 42 O 0.06771 -0.07471 0.04196 43 O -0.06822 -0.06318 0.03658 44 O 0.00006 -0.00952 1.41888 45 O 0.00013 0.01179 1.42090 46 O 0.00006 -0.00027 1.46289 47 Ru 0.00001 -0.00425 1.63178 48 Ru -0.00054 -0.00284 -2.39392 49 Ru -0.00122 -0.03240 0.01701 50 Ru 0.00079 0.00118 -0.17830 51 Ru -0.00247 0.00866 -0.00690 52 Ru 0.00389 -0.00027 -0.01630 53 Ti -0.00015 0.11504 -0.03116 54 Ru -0.00192 0.05171 -0.09971 55 Ru 0.00000 0.00415 1.63372 56 Ru -0.00041 -0.05540 -2.40499 57 Ru -0.00269 0.02513 0.04390 58 Ru 0.00065 -0.07090 -0.25720 59 Ru 0.00097 0.00665 -0.01778 60 Ru 0.00531 -0.05823 -0.03539 61 Ru -0.00136 0.00359 0.00816 62 Ru 0.00003 -0.00031 1.64440 63 Ru -0.00034 0.05661 -2.40292 64 Ru -0.00125 -0.01244 -0.08346 65 Ru 0.00080 0.08738 -0.26610 66 Ru 0.00481 -0.02420 -0.00169 67 Ru 0.00656 0.04295 -0.01564 68 Ru 0.00593 0.09122 0.00935 69 O -0.00324 -0.03391 -0.03217 70 O -0.02679 0.02306 -0.01420 71 O -0.02058 -0.05866 0.01068 72 Ti -0.00698 0.03955 0.06940 73 Ti 0.00049 -0.09235 -0.00265 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 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 3.196604 0.017947 20.146803 ( 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 -0.001075 0.004655 23.427886 ( 0.0000, 0.0000, 0.0000) 9 O 3.197351 -0.000043 22.548735 ( 0.0000, 0.0000, 0.0000) 10 O 1.223495 1.547101 21.437086 ( 0.0000, 0.0000, 0.0000) 11 O 5.171361 1.545895 21.436187 ( 0.0000, 0.0000, 0.0000) 12 O -0.001821 -0.059892 25.822065 ( 0.0000, 0.0000, 0.0000) 13 O 4.456232 1.551060 24.853444 ( 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 3.196188 3.085717 20.149093 ( 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 -0.002078 3.083350 23.439755 ( 0.0000, 0.0000, 0.0000) 23 O 3.198497 3.097746 22.558855 ( 0.0000, 0.0000, 0.0000) 24 O 1.243209 4.656448 21.416568 ( 0.0000, 0.0000, 0.0000) 25 O 5.151616 4.656040 21.415109 ( 0.0000, 0.0000, 0.0000) 26 O -0.001796 3.141077 25.831196 ( 0.0000, 0.0000, 0.0000) 27 O 4.434144 4.737396 24.752505 ( 0.0000, 0.0000, 0.0000) 28 O 1.960364 4.738328 24.751357 ( 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 3.196677 6.215093 20.122514 ( 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 -0.002162 6.218636 23.401426 ( 0.0000, 0.0000, 0.0000) 38 O 3.198447 6.218418 22.655275 ( 0.0000, 0.0000, 0.0000) 39 O 1.242657 7.765728 21.413719 ( 0.0000, 0.0000, 0.0000) 40 O 5.151735 7.766186 21.412817 ( 0.0000, 0.0000, 0.0000) 41 O 0.000608 6.200616 26.038957 ( 0.0000, 0.0000, 0.0000) 42 O 4.427144 7.683439 24.764847 ( 0.0000, 0.0000, 0.0000) 43 O 1.963399 7.684162 24.758028 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000243 -0.010094 21.468965 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197188 1.551791 21.447331 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.195619 -0.042198 25.257811 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000958 1.543695 24.772122 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000483 3.105677 21.470344 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197148 4.645006 21.389030 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000496 4.728589 24.806071 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000773 6.213119 21.432946 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196913 7.782799 21.384477 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001314 7.673898 24.811926 ( 0.0000, 0.0000, 0.0000) 69 O 3.188953 3.243631 26.881930 ( 0.0000, 0.0000, 0.0000) 70 O 3.184357 -0.142328 26.892226 ( 0.0000, 0.0000, 0.0000) 71 O 1.937049 1.549359 24.851257 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197654 6.211146 24.489989 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196664 3.132462 25.246786 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:09:33 -3.18 +inf -536.499451 3 1 iter: 2 09:10:20 -3.54 -3.19 -537.015404 3 1 iter: 3 09:11:08 -3.75 -2.25 -536.508189 3 1 iter: 4 09:11:56 -4.29 -2.99 -536.496633 3 1 iter: 5 09:12:44 -4.98 -3.53 -536.495727 3 1 iter: 6 09:13:32 -5.28 -3.66 -536.496078 2 1 iter: 7 09:14:22 -5.66 -3.96 -536.496194 2 1 iter: 8 09:15:17 -5.81 -4.05 -536.495566 2 1 iter: 9 09:16:11 -5.79 -3.76 -536.497025 3 1 iter: 10 09:17:05 -5.96 -3.90 -536.496560 3 1 iter: 11 09:18:04 -6.20 -3.96 -536.496154 2 1 iter: 12 09:19:06 -6.57 -4.42 -536.496288 2 1 iter: 13 09:20:09 -6.82 -4.31 -536.496193 2 1 iter: 14 09:21:11 -6.93 -4.55 -536.495983 2 1 iter: 15 09:22:13 -7.45 -4.58 -536.496220 2 1 Converged after 15 iterations. Dipole moment: (-59.623528, -30.377735, -0.718106) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.428703 Potential: -590.954695 External: +0.000000 XC: -397.080404 Entropy (-ST): -1.713444 Local: +24.966898 -------------------------- Free energy: -537.352942 Extrapolated: -536.496220 Dipole-layer corrected work functions: 5.684866, 7.863538 eV Fermi level: -6.77420 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.85913 0.46694 0 335 -6.78025 0.34341 0 336 -6.75739 0.30538 0 337 -6.72191 0.24811 1 334 -6.86101 0.46957 1 335 -6.79966 0.37553 1 336 -6.79025 0.36003 1 337 -6.76267 0.31414 No gap Forces in eV/Ang: 0 O -0.00020 0.00759 -0.32199 1 O 0.00051 0.00275 0.47868 2 O -0.45050 -0.00001 -0.65028 3 O 0.45063 0.00003 -0.65018 4 O 0.00268 0.00945 0.01491 5 O 0.00120 -0.04499 0.56872 6 O -0.02424 -0.00113 -0.07087 7 O 0.02324 -0.00160 -0.07389 8 O -0.00598 -0.03111 0.10675 9 O 0.00327 0.00464 0.07700 10 O 0.00363 0.00544 0.00214 11 O -0.00552 0.01736 0.00479 12 O -0.00258 -0.04674 0.00758 13 O 0.01470 -0.07141 0.02740 14 O -0.00014 -0.01190 -0.32424 15 O 0.00087 -0.00032 0.48129 16 O -0.45016 0.00755 -0.66398 17 O 0.45020 0.00755 -0.66379 18 O 0.00955 -0.01061 -0.00182 19 O 0.00043 0.00423 0.59126 20 O -0.00395 -0.00668 -0.07764 21 O 0.00327 -0.00648 -0.08026 22 O 0.00425 0.00774 0.01272 23 O -0.00694 0.01806 0.01105 24 O -0.02694 -0.01281 0.01782 25 O 0.02134 -0.00982 0.02448 26 O 0.00751 0.06857 0.01238 27 O -0.01200 0.02815 0.02934 28 O -0.00260 0.01833 0.02393 29 O -0.00004 -0.00707 -0.33129 30 O 0.00049 0.00220 0.35106 31 O -0.44965 -0.00773 -0.66343 32 O 0.44969 -0.00776 -0.66327 33 O 0.00458 -0.00254 0.05612 34 O -0.00011 -0.02754 0.53814 35 O -0.00424 0.00215 -0.07759 36 O 0.00348 0.00212 -0.07979 37 O 0.00236 -0.04002 0.06944 38 O -0.00293 -0.03516 -0.07752 39 O -0.01341 0.01074 0.00131 40 O 0.01728 0.00786 0.00642 41 O -0.00267 0.02507 0.02705 42 O 0.03049 -0.06500 0.04332 43 O -0.02826 -0.05504 0.03826 44 O 0.00005 -0.00904 1.42033 45 O 0.00014 0.01173 1.42277 46 O 0.00008 -0.00052 1.46467 47 Ru 0.00003 -0.00402 1.63334 48 Ru -0.00058 -0.00301 -2.39050 49 Ru -0.00148 -0.03162 0.01265 50 Ru 0.00069 0.00218 -0.17596 51 Ru -0.00226 0.00991 0.00578 52 Ru 0.00124 -0.00874 -0.00869 53 Ti 0.00072 0.08212 -0.03161 54 Ru -0.00188 0.03054 -0.02038 55 Ru 0.00001 0.00413 1.63513 56 Ru -0.00045 -0.05528 -2.40141 57 Ru -0.00304 0.02390 0.03733 58 Ru 0.00051 -0.07043 -0.25590 59 Ru -0.00038 0.00947 -0.02390 60 Ru 0.00101 -0.04529 -0.03244 61 Ru 0.00016 0.03780 0.03012 62 Ru 0.00004 -0.00048 1.64575 63 Ru -0.00035 0.05660 -2.39868 64 Ru -0.00141 -0.01368 -0.08685 65 Ru 0.00069 0.08575 -0.26351 66 Ru 0.00225 -0.01680 0.00427 67 Ru 0.00523 0.03708 0.00349 68 Ru 0.00232 0.03155 0.01155 69 O 0.00661 -0.00560 -0.02502 70 O -0.01658 0.02179 -0.01632 71 O -0.02709 -0.05268 0.00432 72 Ti -0.00805 0.02916 0.02287 73 Ti -0.00334 -0.05739 -0.00542 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196632 0.017383 20.147355 ( 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 -0.001518 0.002786 23.432467 ( 0.0000, 0.0000, 0.0000) 9 O 3.197796 -0.000128 22.551828 ( 0.0000, 0.0000, 0.0000) 10 O 1.224213 1.547630 21.437035 ( 0.0000, 0.0000, 0.0000) 11 O 5.170545 1.546832 21.435924 ( 0.0000, 0.0000, 0.0000) 12 O -0.002052 -0.063024 25.825316 ( 0.0000, 0.0000, 0.0000) 13 O 4.457560 1.547856 24.851794 ( 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 3.196366 3.085475 20.149044 ( 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 -0.002390 3.084499 23.439139 ( 0.0000, 0.0000, 0.0000) 23 O 3.198650 3.098371 22.559205 ( 0.0000, 0.0000, 0.0000) 24 O 1.243038 4.655937 21.416738 ( 0.0000, 0.0000, 0.0000) 25 O 5.151544 4.655618 21.415350 ( 0.0000, 0.0000, 0.0000) 26 O -0.001455 3.143817 25.827684 ( 0.0000, 0.0000, 0.0000) 27 O 4.433882 4.739086 24.756343 ( 0.0000, 0.0000, 0.0000) 28 O 1.960406 4.739368 24.755105 ( 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 3.196765 6.215111 20.124536 ( 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 -0.002027 6.216187 23.404959 ( 0.0000, 0.0000, 0.0000) 38 O 3.198678 6.216266 22.655434 ( 0.0000, 0.0000, 0.0000) 39 O 1.242199 7.765506 21.413772 ( 0.0000, 0.0000, 0.0000) 40 O 5.152330 7.765968 21.412972 ( 0.0000, 0.0000, 0.0000) 41 O 0.000650 6.202161 26.045621 ( 0.0000, 0.0000, 0.0000) 42 O 4.430003 7.681284 24.768259 ( 0.0000, 0.0000, 0.0000) 43 O 1.960411 7.682939 24.760061 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000315 -0.009983 21.468718 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197359 1.551510 21.447097 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.195722 -0.036102 25.251444 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001097 1.544069 24.767439 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000432 3.105921 21.469350 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197336 4.643746 21.389097 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000481 4.732033 24.808172 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000610 6.212144 21.433342 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197142 7.783173 21.385532 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001151 7.674835 24.815037 ( 0.0000, 0.0000, 0.0000) 69 O 3.188909 3.238981 26.880056 ( 0.0000, 0.0000, 0.0000) 70 O 3.182947 -0.139297 26.886448 ( 0.0000, 0.0000, 0.0000) 71 O 1.934954 1.546861 24.847637 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197349 6.213025 24.494152 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196825 3.129501 25.245467 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:24:33 -2.79 +inf -536.749863 2 1 iter: 2 09:25:35 -2.01 -2.35 -563.029592 3 1 iter: 3 09:26:38 -2.47 -1.38 -538.948610 3 1 iter: 4 09:27:40 -2.52 -1.93 -536.515758 4 1 iter: 5 09:28:43 -3.31 -3.07 -536.502690 3 1 iter: 6 09:29:45 -3.76 -3.40 -536.499317 3 1 iter: 7 09:30:48 -4.31 -3.44 -536.500063 3 1 iter: 8 09:31:51 -4.85 -3.53 -536.500307 3 1 iter: 9 09:32:53 -5.10 -3.63 -536.500101 3 1 iter: 10 09:33:56 -5.36 -3.71 -536.499150 2 1 iter: 11 09:34:58 -5.51 -3.91 -536.500949 2 1 iter: 12 09:36:01 -5.59 -3.59 -536.498880 3 1 iter: 13 09:37:03 -5.83 -3.97 -536.499000 2 1 iter: 14 09:38:06 -6.21 -4.11 -536.498642 2 1 iter: 15 09:39:08 -6.55 -4.20 -536.498768 2 1 iter: 16 09:40:11 -6.53 -4.27 -536.498321 2 1 iter: 17 09:41:13 -7.07 -4.15 -536.498635 2 1 iter: 18 09:42:16 -7.19 -4.48 -536.498528 2 1 iter: 19 09:43:18 -7.13 -4.50 -536.498541 2 1 iter: 20 09:44:20 -7.01 -4.43 -536.498497 2 1 iter: 21 09:45:23 -7.20 -4.48 -536.498647 2 1 iter: 22 09:46:25 -7.31 -4.73 -536.498600 2 1 iter: 23 09:47:28 -7.38 -4.68 -536.498815 2 1 iter: 24 09:48:30 -7.81 -4.58 -536.498688 2 1 Converged after 24 iterations. Dipole moment: (-59.602719, -30.398487, -0.717120) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.087842 Potential: -590.687574 External: +0.000000 XC: -397.017726 Entropy (-ST): -1.715677 Local: +24.976609 -------------------------- Free energy: -537.356527 Extrapolated: -536.498688 Dipole-layer corrected work functions: 5.685595, 7.861276 eV Fermi level: -6.77344 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.85942 0.46842 0 335 -6.78104 0.34600 0 336 -6.75556 0.30363 0 337 -6.72063 0.24732 1 334 -6.85940 0.46840 1 335 -6.79914 0.37594 1 336 -6.78987 0.36066 1 337 -6.76199 0.31428 No gap Forces in eV/Ang: 0 O -0.00014 0.00676 -0.32292 1 O 0.00055 0.00280 0.47863 2 O -0.45015 -0.00015 -0.65172 3 O 0.45027 -0.00012 -0.65166 4 O 0.00331 0.00681 0.01166 5 O 0.00105 -0.04260 0.57403 6 O -0.02421 -0.00159 -0.07030 7 O 0.02341 -0.00194 -0.07297 8 O -0.00608 -0.00966 0.04531 9 O -0.00063 0.01297 0.07344 10 O -0.00744 -0.00378 0.00746 11 O 0.00967 0.00278 0.01193 12 O -0.00033 0.00868 0.00499 13 O -0.01625 -0.03996 0.01089 14 O -0.00015 -0.01211 -0.32461 15 O 0.00077 -0.00057 0.48097 16 O -0.44982 0.00744 -0.66510 17 O 0.44984 0.00744 -0.66494 18 O 0.00825 -0.01331 -0.00157 19 O 0.00078 0.00432 0.58564 20 O -0.00420 -0.00553 -0.07669 21 O 0.00366 -0.00539 -0.07902 22 O 0.00228 0.00560 0.00168 23 O -0.00700 0.00232 0.01125 24 O -0.01692 -0.01017 0.01184 25 O 0.02070 -0.00751 0.01815 26 O 0.00384 0.03421 0.01644 27 O -0.03072 0.00697 0.01980 28 O 0.01748 0.00437 0.01008 29 O -0.00005 -0.00563 -0.33117 30 O 0.00048 0.00207 0.35229 31 O -0.44944 -0.00750 -0.66474 32 O 0.44947 -0.00752 -0.66461 33 O 0.00434 -0.00324 0.02534 34 O 0.00008 -0.02901 0.54431 35 O -0.00517 0.00091 -0.07677 36 O 0.00457 0.00090 -0.07883 37 O 0.00054 -0.03876 0.03104 38 O -0.00409 -0.01142 -0.03397 39 O -0.00537 0.01060 0.00400 40 O 0.01019 0.00694 0.00689 41 O -0.00253 0.03398 0.03697 42 O -0.01770 -0.05502 0.02752 43 O 0.02386 -0.05134 0.02725 44 O 0.00006 -0.00937 1.41879 45 O 0.00012 0.01150 1.42055 46 O 0.00006 0.00001 1.46204 47 Ru 0.00003 -0.00392 1.63188 48 Ru -0.00053 -0.00255 -2.39374 49 Ru -0.00181 -0.03179 0.01868 50 Ru 0.00049 0.00246 -0.17766 51 Ru -0.00107 0.00389 0.01013 52 Ru -0.00102 -0.01057 0.00054 53 Ti -0.00056 0.02767 0.01254 54 Ru -0.00008 0.00526 0.04709 55 Ru 0.00003 0.00379 1.63345 56 Ru -0.00037 -0.05504 -2.40285 57 Ru -0.00273 0.02100 0.03574 58 Ru 0.00032 -0.06854 -0.25659 59 Ru -0.00293 0.00182 -0.00894 60 Ru -0.00171 -0.01195 -0.01853 61 Ru -0.00152 0.04971 0.04056 62 Ru 0.00004 -0.00015 1.64396 63 Ru -0.00031 0.05622 -2.40080 64 Ru -0.00141 -0.01037 -0.06545 65 Ru 0.00059 0.08343 -0.25923 66 Ru -0.00054 -0.00283 0.00738 67 Ru 0.00248 0.01378 0.00615 68 Ru -0.00209 0.00778 0.01573 69 O 0.00951 0.00302 -0.01206 70 O 0.00151 0.02681 -0.03877 71 O 0.01440 -0.02203 -0.00553 72 Ti -0.00343 -0.01533 -0.03589 73 Ti -0.00502 -0.01357 -0.00590 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196456 0.016839 20.147565 ( 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 -0.002290 0.001833 23.437509 ( 0.0000, 0.0000, 0.0000) 9 O 3.197929 -0.000570 22.554777 ( 0.0000, 0.0000, 0.0000) 10 O 1.224501 1.547957 21.437209 ( 0.0000, 0.0000, 0.0000) 11 O 5.170259 1.547440 21.436097 ( 0.0000, 0.0000, 0.0000) 12 O -0.002174 -0.066454 25.829687 ( 0.0000, 0.0000, 0.0000) 13 O 4.458594 1.546142 24.849828 ( 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 3.196612 3.085033 20.149094 ( 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 -0.002810 3.087305 23.438784 ( 0.0000, 0.0000, 0.0000) 23 O 3.198518 3.098695 22.559349 ( 0.0000, 0.0000, 0.0000) 24 O 1.243000 4.655551 21.416312 ( 0.0000, 0.0000, 0.0000) 25 O 5.151771 4.655243 21.415208 ( 0.0000, 0.0000, 0.0000) 26 O -0.001358 3.147674 25.824194 ( 0.0000, 0.0000, 0.0000) 27 O 4.433395 4.740899 24.760419 ( 0.0000, 0.0000, 0.0000) 28 O 1.960766 4.740552 24.758756 ( 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 3.196834 6.214811 20.125759 ( 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 -0.001937 6.211648 23.407879 ( 0.0000, 0.0000, 0.0000) 38 O 3.198803 6.214365 22.654784 ( 0.0000, 0.0000, 0.0000) 39 O 1.241834 7.765305 21.413652 ( 0.0000, 0.0000, 0.0000) 40 O 5.152976 7.765676 21.412634 ( 0.0000, 0.0000, 0.0000) 41 O 0.001252 6.204248 26.057943 ( 0.0000, 0.0000, 0.0000) 42 O 4.432190 7.677826 24.771536 ( 0.0000, 0.0000, 0.0000) 43 O 1.958186 7.680226 24.762213 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000366 -0.009942 21.468883 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197462 1.550964 21.446732 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.195682 -0.032883 25.246706 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001301 1.544201 24.764269 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000324 3.106333 21.469537 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197632 4.642597 21.388607 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000534 4.738548 24.812965 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000353 6.211153 21.432810 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197372 7.783161 21.385724 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001141 7.674021 24.819355 ( 0.0000, 0.0000, 0.0000) 69 O 3.189799 3.233078 26.878147 ( 0.0000, 0.0000, 0.0000) 70 O 3.181851 -0.135140 26.880871 ( 0.0000, 0.0000, 0.0000) 71 O 1.933382 1.545811 24.843781 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197038 6.212540 24.495321 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196866 3.127833 25.243772 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:50:50 -2.77 +inf -536.512230 3 1 iter: 2 09:51:53 -3.29 -3.01 -537.395640 3 1 iter: 3 09:52:56 -3.52 -2.13 -536.516472 2 1 iter: 4 09:53:58 -4.24 -2.92 -536.505351 3 1 iter: 5 09:55:01 -4.58 -3.19 -536.501542 3 1 iter: 6 09:56:04 -4.86 -3.40 -536.500732 3 1 iter: 7 09:57:06 -5.30 -3.68 -536.500763 2 1 iter: 8 09:58:08 -5.34 -3.65 -536.504647 2 1 iter: 9 09:59:11 -5.59 -3.40 -536.500576 2 1 iter: 10 10:00:13 -5.39 -3.90 -536.501435 2 1 iter: 11 10:01:16 -5.73 -3.98 -536.501114 3 1 iter: 12 10:02:19 -5.88 -3.92 -536.501491 3 1 iter: 13 10:03:21 -6.32 -3.91 -536.501009 2 1 iter: 14 10:04:24 -6.71 -4.20 -536.501094 2 1 iter: 15 10:05:26 -6.56 -4.14 -536.500587 2 1 iter: 16 10:06:29 -7.05 -4.37 -536.500697 2 1 iter: 17 10:07:31 -6.83 -4.57 -536.500574 2 1 iter: 18 10:08:34 -7.22 -4.46 -536.500819 2 1 iter: 19 10:09:36 -6.98 -4.53 -536.500619 2 1 iter: 20 10:10:39 -7.32 -4.62 -536.500781 2 1 iter: 21 10:11:42 -7.58 -4.62 -536.500600 2 1 Converged after 21 iterations. Dipole moment: (-59.573514, -30.377071, -0.717009) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.626757 Potential: -590.324060 External: +0.000000 XC: -396.931504 Entropy (-ST): -1.714609 Local: +24.985512 -------------------------- Free energy: -537.357905 Extrapolated: -536.500600 Dipole-layer corrected work functions: 5.685981, 7.861325 eV Fermi level: -6.77365 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.86078 0.47001 0 335 -6.78264 0.34830 0 336 -6.75482 0.30204 0 337 -6.72053 0.24683 1 334 -6.85857 0.46692 1 335 -6.79942 0.37604 1 336 -6.79019 0.36084 1 337 -6.76216 0.31419 No gap Forces in eV/Ang: 0 O -0.00008 0.00528 -0.32381 1 O 0.00075 0.00304 0.47785 2 O -0.45099 -0.00003 -0.65120 3 O 0.45108 -0.00002 -0.65115 4 O 0.00540 0.00448 0.01373 5 O 0.00118 -0.03976 0.57770 6 O -0.02418 -0.00220 -0.07164 7 O 0.02350 -0.00211 -0.07398 8 O -0.00349 -0.00501 0.01324 9 O -0.00084 0.01561 0.04853 10 O -0.01329 -0.01146 0.01398 11 O 0.01623 -0.00754 0.01779 12 O 0.00317 0.06252 0.00303 13 O -0.02882 -0.02302 0.00272 14 O -0.00014 -0.01209 -0.32455 15 O 0.00066 -0.00065 0.48035 16 O -0.45050 0.00742 -0.66434 17 O 0.45049 0.00743 -0.66419 18 O 0.00694 -0.01312 -0.00643 19 O 0.00129 0.00344 0.58161 20 O -0.00509 -0.00478 -0.07650 21 O 0.00468 -0.00476 -0.07842 22 O 0.00087 -0.00511 -0.00348 23 O -0.00544 -0.00490 0.01075 24 O -0.00731 -0.01058 0.00904 25 O 0.01376 -0.00690 0.01206 26 O 0.00311 0.01553 0.01338 27 O -0.04158 -0.00177 0.02605 28 O 0.02854 -0.00191 0.01357 29 O -0.00005 -0.00363 -0.33197 30 O 0.00054 0.00158 0.35216 31 O -0.45035 -0.00760 -0.66416 32 O 0.45035 -0.00762 -0.66403 33 O 0.00468 -0.00426 0.00251 34 O 0.00066 -0.02921 0.54558 35 O -0.00600 -0.00030 -0.07702 36 O 0.00546 -0.00054 -0.07908 37 O -0.00087 -0.01868 0.00695 38 O -0.00475 0.00543 -0.01397 39 O 0.00212 0.01033 0.01475 40 O 0.00209 0.00667 0.01767 41 O -0.00201 0.03307 -0.00768 42 O -0.04269 -0.04520 0.01852 43 O 0.05178 -0.05202 0.02836 44 O 0.00005 -0.00946 1.41682 45 O 0.00010 0.01164 1.41809 46 O 0.00009 0.00009 1.45908 47 Ru 0.00005 -0.00393 1.63344 48 Ru -0.00045 -0.00201 -2.39618 49 Ru -0.00254 -0.03186 0.01799 50 Ru 0.00032 0.00474 -0.17708 51 Ru 0.00047 0.00231 0.02211 52 Ru -0.00285 -0.01648 0.01355 53 Ti 0.00002 -0.02424 -0.01021 54 Ru 0.00090 0.00336 0.09556 55 Ru 0.00004 0.00381 1.63430 56 Ru -0.00031 -0.05449 -2.40432 57 Ru -0.00240 0.01953 0.03229 58 Ru 0.00012 -0.07198 -0.25797 59 Ru -0.00360 -0.00926 -0.00114 60 Ru -0.00553 0.00448 -0.00698 61 Ru -0.00233 0.02019 0.03630 62 Ru 0.00005 -0.00007 1.64511 63 Ru -0.00032 0.05541 -2.40252 64 Ru -0.00176 -0.00958 -0.05609 65 Ru 0.00036 0.08395 -0.25749 66 Ru -0.00253 0.00729 0.02744 67 Ru -0.00026 0.01266 0.02040 68 Ru -0.00436 -0.01022 0.00513 69 O 0.00699 0.01926 0.00432 70 O 0.01537 0.01827 -0.00107 71 O 0.02880 -0.00883 -0.00700 72 Ti -0.00170 -0.01249 -0.05809 73 Ti -0.00477 0.01760 -0.00492 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196530 0.016756 20.148138 ( 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 0.001068 23.439864 ( 0.0000, 0.0000, 0.0000) 9 O 3.197865 -0.000159 22.557632 ( 0.0000, 0.0000, 0.0000) 10 O 1.224373 1.547987 21.437244 ( 0.0000, 0.0000, 0.0000) 11 O 5.170482 1.547704 21.436414 ( 0.0000, 0.0000, 0.0000) 12 O -0.002039 -0.066309 25.831722 ( 0.0000, 0.0000, 0.0000) 13 O 4.458612 1.545428 24.848911 ( 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 3.196981 3.084947 20.149322 ( 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 -0.002718 3.089259 23.438552 ( 0.0000, 0.0000, 0.0000) 23 O 3.198113 3.098848 22.559761 ( 0.0000, 0.0000, 0.0000) 24 O 1.242738 4.655510 21.416421 ( 0.0000, 0.0000, 0.0000) 25 O 5.152271 4.655256 21.415603 ( 0.0000, 0.0000, 0.0000) 26 O -0.001230 3.149438 25.824477 ( 0.0000, 0.0000, 0.0000) 27 O 4.432803 4.740895 24.762345 ( 0.0000, 0.0000, 0.0000) 28 O 1.961063 4.740406 24.760146 ( 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 3.196992 6.214613 20.126500 ( 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 -0.001864 6.209264 23.408261 ( 0.0000, 0.0000, 0.0000) 38 O 3.198597 6.213702 22.653577 ( 0.0000, 0.0000, 0.0000) 39 O 1.241859 7.765668 21.413789 ( 0.0000, 0.0000, 0.0000) 40 O 5.153196 7.765893 21.412746 ( 0.0000, 0.0000, 0.0000) 41 O 0.001460 6.205699 26.057302 ( 0.0000, 0.0000, 0.0000) 42 O 4.432370 7.675932 24.772732 ( 0.0000, 0.0000, 0.0000) 43 O 1.958343 7.678255 24.763804 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000343 -0.009729 21.469174 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197482 1.550580 21.447086 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.195662 -0.033333 25.244973 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001336 1.544698 24.765696 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000262 3.106515 21.469729 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197713 4.642066 21.388241 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000627 4.739486 24.814298 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000218 6.211102 21.432747 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197502 7.783854 21.386156 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001176 7.675529 24.819281 ( 0.0000, 0.0000, 0.0000) 69 O 3.190301 3.231477 26.876943 ( 0.0000, 0.0000, 0.0000) 70 O 3.181846 -0.133217 26.878957 ( 0.0000, 0.0000, 0.0000) 71 O 1.933367 1.545599 24.842365 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196903 6.211287 24.493402 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196710 3.127972 25.242313 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:14:01 -3.39 +inf -537.029274 3 1 iter: 2 10:15:04 -1.83 -2.24 -579.827936 33 1 iter: 3 10:16:06 -2.12 -1.39 -536.964378 37 1 iter: 4 10:17:09 -2.65 -2.28 -536.533625 4 1 iter: 5 10:18:11 -3.42 -2.82 -536.513232 3 1 iter: 6 10:19:14 -3.72 -2.96 -536.501696 3 1 iter: 7 10:20:16 -4.20 -3.52 -536.500854 2 1 iter: 8 10:21:18 -4.64 -3.65 -536.500707 2 1 iter: 9 10:22:21 -4.92 -3.58 -536.500781 2 1 iter: 10 10:23:23 -5.31 -4.07 -536.500839 2 1 iter: 11 10:24:25 -5.78 -4.14 -536.500408 2 1 iter: 12 10:25:26 -5.78 -3.99 -536.501350 2 1 iter: 13 10:26:28 -6.15 -3.93 -536.500737 2 1 iter: 14 10:27:31 -6.47 -4.29 -536.500539 2 1 iter: 15 10:28:34 -6.72 -4.54 -536.500587 2 1 iter: 16 10:29:36 -6.83 -4.41 -536.500464 2 1 iter: 17 10:30:38 -7.10 -4.72 -536.500372 2 1 iter: 18 10:31:41 -7.38 -4.78 -536.500497 2 1 iter: 19 10:32:43 -7.61 -4.73 -536.500375 2 1 Converged after 19 iterations. Dipole moment: (-59.596759, -30.466179, -0.717233) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.548829 Potential: -590.257231 External: +0.000000 XC: -396.920566 Entropy (-ST): -1.716440 Local: +24.986814 -------------------------- Free energy: -537.358595 Extrapolated: -536.500375 Dipole-layer corrected work functions: 5.685438, 7.861461 eV Fermi level: -6.77345 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.86065 0.47011 0 335 -6.78373 0.35046 0 336 -6.75457 0.30196 0 337 -6.72006 0.24640 1 334 -6.85795 0.46634 1 335 -6.79968 0.37681 1 336 -6.78992 0.36072 1 337 -6.76246 0.31504 No gap Forces in eV/Ang: 0 O -0.00006 0.00538 -0.32374 1 O 0.00075 0.00295 0.47770 2 O -0.45114 -0.00003 -0.65087 3 O 0.45119 -0.00003 -0.65083 4 O 0.00623 0.00516 0.00908 5 O 0.00104 -0.03875 0.58073 6 O -0.02414 -0.00261 -0.07138 7 O 0.02368 -0.00217 -0.07310 8 O 0.00133 0.00130 -0.00585 9 O -0.00001 0.01262 0.01023 10 O -0.01027 -0.01248 0.01738 11 O 0.01146 -0.01097 0.01917 12 O 0.00511 0.07770 -0.00659 13 O -0.01981 -0.01054 0.00549 14 O -0.00011 -0.01238 -0.32402 15 O 0.00043 -0.00080 0.47994 16 O -0.45065 0.00745 -0.66384 17 O 0.45062 0.00746 -0.66373 18 O 0.00410 -0.01571 -0.00834 19 O 0.00135 0.00359 0.58386 20 O -0.00567 -0.00438 -0.07610 21 O 0.00542 -0.00451 -0.07736 22 O 0.00052 -0.01917 0.01064 23 O -0.00194 -0.00941 0.00448 24 O 0.00341 -0.00990 0.00093 25 O 0.00066 -0.00610 0.00205 26 O 0.00242 -0.01133 0.01388 27 O -0.03309 -0.00782 0.01543 28 O 0.02440 -0.00663 0.00422 29 O -0.00003 -0.00278 -0.33144 30 O 0.00047 0.00121 0.35175 31 O -0.45061 -0.00762 -0.66378 32 O 0.45060 -0.00763 -0.66367 33 O 0.00404 -0.00122 -0.00740 34 O 0.00099 -0.02701 0.54520 35 O -0.00653 -0.00067 -0.07634 36 O 0.00610 -0.00103 -0.07806 37 O -0.00203 0.01293 -0.00784 38 O -0.00350 0.01374 -0.01492 39 O 0.00535 0.00814 0.01911 40 O -0.00359 0.00581 0.02249 41 O -0.00298 0.02315 0.00443 42 O -0.04429 -0.02776 0.00089 43 O 0.04882 -0.04170 0.01761 44 O 0.00004 -0.00958 1.41993 45 O 0.00007 0.01150 1.42062 46 O 0.00008 0.00029 1.46142 47 Ru 0.00006 -0.00398 1.63509 48 Ru -0.00034 -0.00133 -2.39307 49 Ru -0.00258 -0.03105 0.02483 50 Ru 0.00016 0.00537 -0.17534 51 Ru 0.00041 -0.00048 0.02980 52 Ru -0.00187 -0.01543 0.02368 53 Ti -0.00071 -0.02863 -0.02681 54 Ru 0.00145 0.00108 0.07228 55 Ru 0.00004 0.00386 1.63555 56 Ru -0.00020 -0.05405 -2.40048 57 Ru -0.00174 0.01851 0.03553 58 Ru 0.00000 -0.07267 -0.25671 59 Ru -0.00254 -0.01221 0.00464 60 Ru -0.00433 0.00217 -0.00328 61 Ru -0.00302 0.02924 0.02840 62 Ru 0.00005 -0.00005 1.64647 63 Ru -0.00029 0.05459 -2.39909 64 Ru -0.00173 -0.00817 -0.04631 65 Ru 0.00015 0.08302 -0.25549 66 Ru -0.00191 0.00784 0.03267 67 Ru -0.00084 0.01413 0.02284 68 Ru -0.00234 -0.02269 0.00398 69 O 0.00196 0.02564 0.00679 70 O 0.01994 0.00691 0.02664 71 O 0.01971 -0.00356 0.00203 72 Ti -0.00025 0.00225 -0.03742 73 Ti -0.00192 0.00809 0.00620 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O ORu O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196765 0.017041 20.148942 ( 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 -0.002679 0.001617 23.441770 ( 0.0000, 0.0000, 0.0000) 9 O 3.197635 0.000836 22.561094 ( 0.0000, 0.0000, 0.0000) 10 O 1.223915 1.547355 21.437267 ( 0.0000, 0.0000, 0.0000) 11 O 5.170952 1.547327 21.436923 ( 0.0000, 0.0000, 0.0000) 12 O -0.001830 -0.065484 25.830118 ( 0.0000, 0.0000, 0.0000) 13 O 4.457442 1.544814 24.852074 ( 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 3.197482 3.084563 20.149562 ( 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 -0.002472 3.088280 23.439420 ( 0.0000, 0.0000, 0.0000) 23 O 3.197426 3.098434 22.560403 ( 0.0000, 0.0000, 0.0000) 24 O 1.242165 4.654951 21.417234 ( 0.0000, 0.0000, 0.0000) 25 O 5.153003 4.654865 21.416754 ( 0.0000, 0.0000, 0.0000) 26 O -0.001133 3.151560 25.826368 ( 0.0000, 0.0000, 0.0000) 27 O 4.432046 4.739955 24.762656 ( 0.0000, 0.0000, 0.0000) 28 O 1.961094 4.739537 24.759653 ( 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 3.197225 6.214312 20.127232 ( 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 -0.001896 6.208509 23.407282 ( 0.0000, 0.0000, 0.0000) 38 O 3.198088 6.213775 22.651243 ( 0.0000, 0.0000, 0.0000) 39 O 1.242095 7.766568 21.414275 ( 0.0000, 0.0000, 0.0000) 40 O 5.153144 7.766562 21.413365 ( 0.0000, 0.0000, 0.0000) 41 O 0.001380 6.206605 26.057100 ( 0.0000, 0.0000, 0.0000) 42 O 4.431056 7.673325 24.773617 ( 0.0000, 0.0000, 0.0000) 43 O 1.960064 7.675030 24.766065 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000355 -0.009506 21.470345 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197374 1.549900 21.448213 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.195556 -0.036447 25.247581 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001350 1.545542 24.769819 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000334 3.105969 21.470208 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197594 4.641404 21.387863 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000875 4.740815 24.815327 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000196 6.211447 21.432685 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197555 7.785240 21.386952 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001328 7.674684 24.818017 ( 0.0000, 0.0000, 0.0000) 69 O 3.190700 3.236097 26.877675 ( 0.0000, 0.0000, 0.0000) 70 O 3.182550 -0.134655 26.882089 ( 0.0000, 0.0000, 0.0000) 71 O 1.934596 1.545586 24.845626 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196763 6.209458 24.488876 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196346 3.129184 25.242990 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:35:02 -3.19 +inf -536.562435 3 1 iter: 2 10:36:04 -2.73 -2.73 -542.681761 3 1 iter: 3 10:37:07 -2.92 -1.70 -536.507365 4 1 iter: 4 10:38:09 -3.67 -3.20 -536.503496 3 1 iter: 5 10:39:12 -4.29 -3.52 -536.502253 3 1 iter: 6 10:40:14 -4.69 -3.73 -536.502562 3 1 iter: 7 10:41:16 -5.05 -3.86 -536.501890 2 1 iter: 8 10:42:18 -5.31 -4.00 -536.501807 2 1 iter: 9 10:43:21 -5.64 -4.08 -536.502167 2 1 iter: 10 10:44:23 -5.94 -3.96 -536.501615 2 1 iter: 11 10:45:25 -5.84 -3.52 -536.501624 2 1 iter: 12 10:46:28 -6.12 -4.35 -536.501863 2 1 iter: 13 10:47:30 -6.64 -4.38 -536.501642 2 1 iter: 14 10:48:33 -6.95 -4.55 -536.501676 2 1 iter: 15 10:49:35 -7.16 -4.65 -536.501680 2 1 iter: 16 10:50:37 -7.31 -4.72 -536.501456 2 1 iter: 17 10:51:40 -7.44 -4.29 -536.501675 2 1 Converged after 17 iterations. Dipole moment: (-59.596260, -30.441504, -0.719043) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.510441 Potential: -590.243087 External: +0.000000 XC: -396.900117 Entropy (-ST): -1.715736 Local: +24.988956 -------------------------- Free energy: -537.359543 Extrapolated: -536.501675 Dipole-layer corrected work functions: 5.684987, 7.866503 eV Fermi level: -6.77574 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.86302 0.47021 0 335 -6.78724 0.35247 0 336 -6.75691 0.30203 0 337 -6.72213 0.24606 1 334 -6.86035 0.46650 1 335 -6.80249 0.37765 1 336 -6.79218 0.36067 1 337 -6.76527 0.31588 No gap Forces in eV/Ang: 0 O -0.00001 0.00566 -0.32328 1 O 0.00061 0.00251 0.47873 2 O -0.45116 -0.00012 -0.65021 3 O 0.45118 -0.00013 -0.65019 4 O 0.00516 0.00439 -0.00623 5 O 0.00060 -0.04055 0.58883 6 O -0.02347 -0.00299 -0.07092 7 O 0.02333 -0.00226 -0.07171 8 O 0.00628 -0.00171 -0.00755 9 O 0.00123 0.00075 -0.02637 10 O 0.00709 -0.00508 0.01832 11 O -0.01081 -0.00699 0.01591 12 O 0.00429 0.03855 0.03138 13 O 0.00485 -0.00651 0.00176 14 O -0.00002 -0.01279 -0.32323 15 O 0.00008 -0.00096 0.48058 16 O -0.45062 0.00750 -0.66306 17 O 0.45056 0.00752 -0.66301 18 O -0.00086 -0.01893 -0.00775 19 O 0.00091 0.00329 0.59041 20 O -0.00606 -0.00424 -0.07490 21 O 0.00601 -0.00453 -0.07526 22 O -0.00216 -0.01759 0.01750 23 O 0.00430 -0.00988 -0.00622 24 O 0.01631 -0.00519 -0.01069 25 O -0.02024 -0.00373 -0.01128 26 O 0.00087 -0.02054 0.01898 27 O -0.00073 -0.00439 0.00229 28 O 0.00121 -0.00259 -0.00472 29 O 0.00000 -0.00253 -0.33097 30 O 0.00031 0.00099 0.35236 31 O -0.45065 -0.00754 -0.66304 32 O 0.45065 -0.00754 -0.66297 33 O 0.00212 0.00781 -0.00979 34 O 0.00116 -0.02470 0.54890 35 O -0.00682 -0.00081 -0.07431 36 O 0.00654 -0.00118 -0.07544 37 O -0.00213 0.02168 0.01026 38 O 0.00132 0.00689 -0.02940 39 O 0.00605 0.00034 0.01923 40 O -0.00938 0.00163 0.02234 41 O -0.00375 0.01154 0.01705 42 O -0.00272 -0.00855 -0.01283 43 O 0.00014 -0.01673 -0.00083 44 O 0.00003 -0.00967 1.42114 45 O 0.00003 0.01098 1.42106 46 O 0.00006 0.00081 1.46134 47 Ru 0.00005 -0.00390 1.63524 48 Ru -0.00017 -0.00055 -2.39012 49 Ru -0.00228 -0.02903 0.03571 50 Ru 0.00003 0.00477 -0.17166 51 Ru 0.00014 -0.00654 0.02448 52 Ru 0.00079 -0.00447 0.02967 53 Ti -0.00139 -0.00390 -0.01005 54 Ru 0.00061 0.00364 0.00403 55 Ru 0.00003 0.00364 1.63550 56 Ru -0.00006 -0.05354 -2.39623 57 Ru -0.00067 0.01607 0.04119 58 Ru -0.00003 -0.07346 -0.25400 59 Ru 0.00001 -0.00809 0.01498 60 Ru 0.00032 -0.00904 -0.00548 61 Ru -0.00424 0.00613 0.01232 62 Ru 0.00004 0.00008 1.64644 63 Ru -0.00021 0.05368 -2.39573 64 Ru -0.00140 -0.00590 -0.03412 65 Ru 0.00001 0.08401 -0.25185 66 Ru 0.00077 0.00121 0.02401 67 Ru -0.00060 0.01486 0.00510 68 Ru 0.00165 0.01574 0.00692 69 O 0.00204 -0.00016 -0.00265 70 O 0.01392 0.01379 -0.00212 71 O -0.00909 -0.01277 -0.00099 72 Ti 0.00184 0.01350 0.02015 73 Ti 0.00374 -0.02269 0.02268 Writing to Ti-BDF2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.754 5.752 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 642.704 642.704 1.0% | Hamiltonian: 27.707 0.008 0.0% | Atomic: 3.779 0.044 0.0% | XC Correction: 3.735 3.735 0.0% | Calculate atomic Hamiltonians: 0.416 0.416 0.0% | Communicate: 11.765 11.765 0.0% | Hartree integrate/restrict: 0.214 0.214 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.919 2.732 0.0% | Communicate bwd 0: 0.757 0.757 0.0% | Communicate bwd 1: 0.843 0.843 0.0% | Communicate fwd 0: 0.707 0.707 0.0% | Communicate fwd 1: 0.907 0.907 0.0% | fft: 0.468 0.468 0.0% | fft2: 0.504 0.504 0.0% | XC 3D grid: 4.573 4.573 0.0% | vbar: 0.033 0.033 0.0% | LCAO initialization: 47.050 4.733 0.0% | LCAO eigensolver: 23.300 0.024 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.818 7.818 0.0% | Orbital Layouts: 15.396 15.396 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.061 0.061 0.0% | LCAO to grid: 15.485 15.485 0.0% | Set positions (LCAO WFS): 3.532 2.743 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: 0.426 0.426 0.0% | mktci: 0.357 0.357 0.0% | Redistribute: 0.063 0.063 0.0% | SCF-cycle: 64443.195 2.642 0.0% | Davidson: 63364.946 10402.399 15.4% |-----| Apply hamiltonian: 1425.797 1425.797 2.1% || Subspace diag: 9699.803 0.679 0.0% | calc_h_matrix: 3543.616 2438.609 3.6% || Apply hamiltonian: 1105.008 1105.008 1.6% || diagonalize: 510.199 510.199 0.8% | rotate_psi: 5645.308 5645.308 8.4% |--| calc. matrices: 25478.353 18006.670 26.7% |----------| Apply hamiltonian: 7471.683 7471.683 11.1% |---| diagonalize: 5145.997 5145.997 7.6% |--| rotate_psi: 11212.597 11212.597 16.6% |------| Density: 135.869 0.037 0.0% | Atomic density matrices: 16.438 16.438 0.0% | Mix: 5.149 5.149 0.0% | Multipole moments: 1.090 1.090 0.0% | Pseudo density: 113.154 113.127 0.2% | Symmetrize density: 0.027 0.027 0.0% | Hamiltonian: 650.820 0.189 0.0% | Atomic: 87.173 1.056 0.0% | XC Correction: 86.117 86.117 0.1% | Calculate atomic Hamiltonians: 10.332 10.332 0.0% | Communicate: 280.148 280.148 0.4% | Hartree integrate/restrict: 4.569 4.569 0.0% | Poisson: 161.333 63.874 0.1% | Communicate bwd 0: 17.660 17.660 0.0% | Communicate bwd 1: 19.199 19.199 0.0% | Communicate fwd 0: 16.571 16.571 0.0% | Communicate fwd 1: 20.849 20.849 0.0% | fft: 10.907 10.907 0.0% | fft2: 12.272 12.272 0.0% | XC 3D grid: 106.304 106.304 0.2% | vbar: 0.772 0.772 0.0% | Orthonormalize: 288.918 0.044 0.0% | calc_s_matrix: 49.196 49.196 0.1% | inverse-cholesky: 123.529 123.529 0.2% | projections: 0.008 0.008 0.0% | rotate_psi_s: 116.142 116.142 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2359.744 2359.744 3.5% || ------------------------------------------------------------------- Total: 67526.217 100.0% Memory usage: 505.61 MiB Date: Wed Aug 23 10:51:55 2023