___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node499.cluster Date: Sun Jan 30 15:34:54 2022 Arch: x86_64 Pid: 17698 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: -2962241.168588 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.75 MiB Calculator: 230.53 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.02 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: 223.08 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 686 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O ORu O O O Ru ORu O O O O Ru ORu O O OTi O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196736 0.001300 20.162067 ( 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 0.002289 -0.037683 23.389909 ( 0.0000, 0.0000, 0.0000) 9 O 3.194989 -0.015880 22.746825 ( 0.0000, 0.0000, 0.0000) 10 O 1.247716 1.547159 21.424320 ( 0.0000, 0.0000, 0.0000) 11 O 5.145346 1.547241 21.424843 ( 0.0000, 0.0000, 0.0000) 12 O -0.002247 0.030836 25.776526 ( 0.0000, 0.0000, 0.0000) 13 O 4.436408 1.564851 24.594256 ( 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 3.196825 3.103893 20.167128 ( 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 0.001785 3.130859 23.358110 ( 0.0000, 0.0000, 0.0000) 23 O 3.195083 3.119393 22.730863 ( 0.0000, 0.0000, 0.0000) 24 O 1.234737 4.662845 21.410344 ( 0.0000, 0.0000, 0.0000) 25 O 5.160544 4.663213 21.409664 ( 0.0000, 0.0000, 0.0000) 26 O -0.001983 3.078586 25.939463 ( 0.0000, 0.0000, 0.0000) 27 O 4.430539 4.638701 24.723146 ( 0.0000, 0.0000, 0.0000) 28 O 1.965429 4.641275 24.723686 ( 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 3.198661 6.218024 20.177158 ( 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 0.001312 6.241928 23.387718 ( 0.0000, 0.0000, 0.0000) 38 O 3.199894 6.217883 22.552736 ( 0.0000, 0.0000, 0.0000) 39 O 1.235298 7.777055 21.410600 ( 0.0000, 0.0000, 0.0000) 40 O 5.159963 7.777095 21.409982 ( 0.0000, 0.0000, 0.0000) 41 O -0.002839 6.186493 25.765138 ( 0.0000, 0.0000, 0.0000) 42 O 4.424398 7.777368 24.736205 ( 0.0000, 0.0000, 0.0000) 43 O 1.970361 7.776838 24.736732 ( 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 -0.000538 0.000922 21.424302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195726 1.549262 21.473570 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197750 -0.026997 24.873965 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001025 1.604854 24.692124 ( 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 -0.000664 3.106478 21.405814 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197349 4.652218 21.452913 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198116 3.125179 24.884564 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000900 4.572144 24.746564 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000065 6.220123 21.440702 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000178 7.789062 24.720557 ( 0.0000, 0.0000, 0.0000) 69 O 3.190106 6.190301 26.851812 ( 0.0000, 0.0000, 0.0000) 70 O 3.190164 2.950662 26.561205 ( 0.0000, 0.0000, 0.0000) 71 O 3.197148 0.163027 26.552165 ( 0.0000, 0.0000, 0.0000) 72 O 1.959894 1.562712 24.594547 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196232 6.206328 25.212094 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197417 7.784034 21.454325 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:36:51 +0.44 +inf -652.964366 3 1 iter: 2 15:37:47 +1.80 -1.05 -2053.985085 38 1 iter: 3 15:38:44 +0.08 -0.60 -619.142812 38 1 iter: 4 15:39:40 +1.10 -1.07 -657.876878 4 1 iter: 5 15:40:37 +1.17 -1.08 -684.371694 37 1 iter: 6 15:41:33 +0.48 -1.12 -570.042587 38 1 iter: 7 15:42:30 -0.29 -1.30 -548.421040 37 1 iter: 8 15:43:27 -0.71 -1.39 -542.882671 3 1 iter: 9 15:44:23 -0.74 -1.44 -544.477703 37 1 iter: 10 15:45:19 -1.11 -1.41 -538.527144 33 1 iter: 11 15:46:16 -1.29 -1.52 -536.938238 2 1 iter: 12 15:47:12 -1.57 -1.57 -540.275437 3 1 iter: 13 15:48:09 -1.78 -1.53 -539.780749 4 1 iter: 14 15:49:05 -1.67 -1.52 -542.381686 4 1 iter: 15 15:50:02 -1.63 -1.56 -537.972570 3 1 iter: 16 15:50:58 -2.03 -1.73 -536.943974 4 1 iter: 17 15:51:55 -2.20 -1.81 -540.410382 3 1 iter: 18 15:52:51 -2.32 -1.67 -537.247370 4 1 iter: 19 15:53:47 -2.15 -1.87 -539.719764 36 1 iter: 20 15:54:44 -2.29 -1.79 -536.664960 35 1 iter: 21 15:55:40 -2.39 -2.03 -535.984431 4 1 iter: 22 15:56:37 -2.92 -2.44 -536.143154 3 1 iter: 23 15:57:33 -3.21 -2.30 -535.968581 3 1 iter: 24 15:58:30 -3.42 -2.52 -535.904313 3 1 iter: 25 15:59:26 -3.54 -2.50 -536.067597 3 1 iter: 26 16:00:22 -3.78 -2.44 -535.894174 3 1 iter: 27 16:01:19 -3.77 -2.64 -535.895988 3 1 iter: 28 16:02:15 -3.82 -2.70 -535.871581 3 1 iter: 29 16:03:11 -4.00 -2.83 -535.884807 2 1 iter: 30 16:04:08 -3.92 -2.82 -535.901271 3 1 iter: 31 16:05:04 -3.83 -2.79 -535.850607 2 1 iter: 32 16:06:00 -4.28 -3.06 -535.876999 3 1 iter: 33 16:06:57 -4.56 -2.96 -535.862462 3 1 iter: 34 16:07:53 -5.11 -3.29 -535.859518 2 1 iter: 35 16:08:49 -5.22 -3.37 -535.853473 3 1 iter: 36 16:09:46 -5.66 -3.26 -535.854725 2 1 iter: 37 16:10:42 -5.69 -3.36 -535.855845 2 1 iter: 38 16:11:38 -5.45 -3.46 -535.855689 2 1 iter: 39 16:12:35 -5.76 -3.17 -535.854282 3 1 iter: 40 16:13:32 -6.01 -3.42 -535.855974 2 1 iter: 41 16:14:28 -6.31 -3.42 -535.855107 2 1 iter: 42 16:15:25 -6.15 -3.46 -535.855919 2 1 iter: 43 16:16:21 -5.53 -3.49 -535.861011 2 1 iter: 44 16:17:18 -5.95 -3.65 -535.856684 2 1 iter: 45 16:18:14 -5.99 -3.63 -535.859160 2 1 iter: 46 16:19:10 -6.19 -3.76 -535.858799 2 1 iter: 47 16:20:07 -6.04 -3.88 -535.861242 2 1 iter: 48 16:21:04 -6.18 -3.62 -535.858355 2 1 iter: 49 16:22:00 -6.59 -4.10 -535.859071 2 1 iter: 50 16:22:57 -6.82 -4.09 -535.858243 2 1 iter: 51 16:23:53 -6.94 -4.16 -535.858230 2 1 iter: 52 16:24:49 -7.12 -4.25 -535.858455 2 1 iter: 53 16:25:45 -7.35 -4.31 -535.858828 2 1 iter: 54 16:26:42 -7.50 -4.20 -535.858059 2 1 Converged after 54 iterations. Dipole moment: (-60.151550, -51.647159, -0.298466) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +409.567534 Potential: -577.793111 External: +0.000000 XC: -390.721065 Entropy (-ST): -1.910938 Local: +24.044052 -------------------------- Free energy: -536.813528 Extrapolated: -535.858059 Dipole-layer corrected work functions: 5.686585, 6.592106 eV Fermi level: -6.13935 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.20764 0.44293 0 342 -6.17698 0.39533 0 343 -6.10005 0.26868 0 344 -6.04208 0.18290 1 341 -6.20563 0.43993 1 342 -6.18357 0.40586 1 343 -6.13533 0.32664 1 344 -6.11796 0.29782 Gap: 0.041 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00007 0.00013 -0.30580 1 O 0.00025 0.03189 0.51410 2 O -0.46233 0.00311 -0.66852 3 O 0.46245 0.00315 -0.66848 4 O 0.00540 0.08507 -0.19481 5 O -0.00245 -0.00212 0.40838 6 O -0.05931 -0.02303 -0.06559 7 O 0.05858 -0.02313 -0.06780 8 O -0.01976 0.00417 -0.11761 9 O 0.01874 -0.10209 0.35573 10 O 0.11743 -0.05627 0.00081 11 O -0.11163 -0.05944 0.00551 12 O 0.01496 0.09452 0.16293 13 O -0.14406 0.03360 0.09023 14 O -0.00004 -0.00432 -0.32861 15 O 0.00039 0.01562 0.47741 16 O -0.46165 -0.00666 -0.66647 17 O 0.46170 -0.00677 -0.66653 18 O 0.00135 -0.10860 0.20592 19 O -0.00221 -0.06549 0.29828 20 O -0.08065 0.02432 -0.02893 21 O 0.08055 0.02609 -0.02915 22 O -0.01444 -0.03262 -0.03837 23 O 0.00669 -0.06877 0.07167 24 O 0.24898 0.08849 0.04247 25 O -0.25145 0.08038 0.05623 26 O 0.01079 -0.06957 0.21089 27 O -0.68335 0.65879 0.25263 28 O 0.67830 0.64183 0.24670 29 O -0.00014 0.00392 -0.29776 30 O -0.00049 0.00548 0.55834 31 O -0.46413 0.00107 -0.66131 32 O 0.46413 0.00114 -0.66130 33 O -0.00183 -0.11982 -0.90335 34 O 0.00073 0.04322 0.46430 35 O -0.05214 -0.01059 -0.03849 36 O 0.05189 -0.01240 -0.03875 37 O -0.01129 0.04908 -0.08769 38 O -0.02323 0.25794 1.51727 39 O -0.30688 0.02829 -0.07313 40 O 0.30926 0.03073 -0.06150 41 O 0.01077 0.01288 0.20615 42 O -0.63657 -0.76843 0.26821 43 O 0.63662 -0.75994 0.26885 44 O 0.00004 0.02730 1.42608 45 O 0.00026 -0.00595 1.43504 46 O 0.00018 -0.02179 1.40102 47 Ru -0.00009 0.00421 1.63514 48 Ru -0.00067 -0.04102 -2.40483 49 Ru -0.00047 0.13461 0.17569 50 Ru 0.00168 -0.03037 -0.37411 51 Ru 0.00037 0.15129 0.12863 52 Ru 0.00960 -0.22757 -0.25501 53 Ru -0.00458 1.05494 -0.82830 54 Ru -0.00354 -0.03709 -0.08963 55 Ru -0.00003 -0.00005 1.64196 56 Ru -0.00039 0.04828 -2.41037 57 Ru -0.00083 -0.08936 0.34256 58 Ru 0.00056 0.08336 -0.35245 59 Ru 0.00123 -0.00180 0.07683 60 Ru 0.00007 0.28116 -0.57566 61 Ru -0.00078 -0.94424 -0.75873 62 Ru -0.01214 0.74698 -0.34216 63 Ru -0.00009 -0.00091 1.63090 64 Ru -0.00007 -0.02644 -2.40963 65 Ru 0.00167 -0.10686 0.30344 66 Ru 0.00088 -0.04189 -0.31170 67 Ru -0.00199 -0.14981 0.07760 68 Ru -0.00077 -0.67631 -0.33722 69 O 0.00744 -0.02115 1.85810 70 O 0.01006 0.07998 0.52750 71 O 0.00463 -0.07494 0.47629 72 O 0.13300 0.04183 0.08507 73 Ru 0.01891 0.05460 -3.36240 74 Ti 0.00145 -0.13489 0.81440 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ru ORu O O O O Ru ORu O O OTi O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196800 0.002311 20.159750 ( 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 0.002054 -0.037633 23.388511 ( 0.0000, 0.0000, 0.0000) 9 O 3.195212 -0.017095 22.751056 ( 0.0000, 0.0000, 0.0000) 10 O 1.249113 1.546490 21.424330 ( 0.0000, 0.0000, 0.0000) 11 O 5.144018 1.546534 21.424909 ( 0.0000, 0.0000, 0.0000) 12 O -0.002069 0.031960 25.778464 ( 0.0000, 0.0000, 0.0000) 13 O 4.434695 1.565251 24.595329 ( 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 3.196841 3.102601 20.169578 ( 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 0.001613 3.130471 23.357654 ( 0.0000, 0.0000, 0.0000) 23 O 3.195163 3.118575 22.731715 ( 0.0000, 0.0000, 0.0000) 24 O 1.237699 4.663897 21.410849 ( 0.0000, 0.0000, 0.0000) 25 O 5.157553 4.664169 21.410333 ( 0.0000, 0.0000, 0.0000) 26 O -0.001854 3.077758 25.941971 ( 0.0000, 0.0000, 0.0000) 27 O 4.422411 4.646537 24.726151 ( 0.0000, 0.0000, 0.0000) 28 O 1.973497 4.648909 24.726620 ( 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 3.198639 6.216599 20.166413 ( 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 0.001178 6.242512 23.386675 ( 0.0000, 0.0000, 0.0000) 38 O 3.199618 6.220951 22.570783 ( 0.0000, 0.0000, 0.0000) 39 O 1.231648 7.777392 21.409731 ( 0.0000, 0.0000, 0.0000) 40 O 5.163642 7.777460 21.409251 ( 0.0000, 0.0000, 0.0000) 41 O -0.002711 6.186647 25.767590 ( 0.0000, 0.0000, 0.0000) 42 O 4.416826 7.768228 24.739396 ( 0.0000, 0.0000, 0.0000) 43 O 1.977934 7.767799 24.739930 ( 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 -0.000533 0.002721 21.425832 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195840 1.546555 21.470537 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197695 -0.014449 24.864113 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000983 1.604412 24.691058 ( 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 -0.000650 3.106456 21.406728 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197350 4.655562 21.446066 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198107 3.113947 24.875539 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000756 4.581029 24.742494 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000041 6.218341 21.441625 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000188 7.781018 24.716546 ( 0.0000, 0.0000, 0.0000) 69 O 3.190195 6.190050 26.873913 ( 0.0000, 0.0000, 0.0000) 70 O 3.190284 2.951613 26.567479 ( 0.0000, 0.0000, 0.0000) 71 O 3.197204 0.162136 26.557830 ( 0.0000, 0.0000, 0.0000) 72 O 1.961476 1.563210 24.595559 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196457 6.206977 25.172100 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197435 7.782429 21.464012 ( 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 16:28:54 -1.59 +inf -544.050324 4 1 iter: 2 16:29:51 +0.56 -1.62 -1223.692647 37 1 iter: 3 16:30:47 -0.71 -0.77 -588.989663 37 1 iter: 4 16:31:44 -0.77 -1.32 -536.660481 37 1 iter: 5 16:32:40 -0.96 -2.02 -537.914200 3 1 iter: 6 16:33:37 -1.08 -1.96 -536.740567 3 1 iter: 7 16:34:34 -0.71 -2.18 -539.681039 4 1 iter: 8 16:35:30 -1.22 -1.80 -536.105717 4 1 iter: 9 16:36:27 -1.31 -2.48 -536.648619 3 1 iter: 10 16:37:23 -1.66 -2.14 -536.337586 2 1 iter: 11 16:38:20 -2.12 -2.30 -536.151942 3 1 iter: 12 16:39:16 -2.45 -2.59 -536.140258 3 1 iter: 13 16:40:12 -2.74 -2.69 -537.018592 3 1 iter: 14 16:41:09 -2.80 -2.15 -536.123778 3 1 iter: 15 16:42:05 -3.05 -2.83 -536.120644 3 1 iter: 16 16:43:02 -3.19 -2.91 -536.089508 3 1 iter: 17 16:43:58 -3.57 -3.00 -536.160479 3 1 iter: 18 16:44:54 -3.77 -2.73 -536.255650 2 1 iter: 19 16:45:51 -4.15 -2.53 -536.193188 2 1 iter: 20 16:46:47 -4.22 -2.65 -536.190456 3 1 iter: 21 16:47:44 -4.30 -2.67 -536.173509 3 1 iter: 22 16:48:40 -4.10 -2.67 -536.091728 3 1 iter: 23 16:49:37 -4.33 -3.21 -536.081416 3 1 iter: 24 16:50:33 -4.70 -3.49 -536.097754 3 1 iter: 25 16:51:30 -4.78 -3.18 -536.085561 3 1 iter: 26 16:52:26 -4.77 -3.56 -536.081221 3 1 iter: 27 16:53:22 -5.18 -3.58 -536.083522 2 1 iter: 28 16:54:19 -5.30 -3.82 -536.084856 2 1 iter: 29 16:55:15 -5.43 -3.82 -536.083424 2 1 iter: 30 16:56:11 -5.54 -3.75 -536.086084 2 1 iter: 31 16:57:07 -5.75 -3.91 -536.088771 2 1 iter: 32 16:58:04 -5.93 -3.70 -536.084267 2 1 iter: 33 16:59:00 -6.08 -3.99 -536.085169 2 1 iter: 34 16:59:57 -6.22 -4.42 -536.085285 2 1 iter: 35 17:00:53 -6.49 -4.42 -536.084618 2 1 iter: 36 17:01:49 -6.71 -4.47 -536.085192 2 1 iter: 37 17:02:46 -6.86 -4.41 -536.085008 2 1 iter: 38 17:03:42 -6.84 -4.73 -536.084603 2 1 iter: 39 17:04:38 -7.08 -4.75 -536.084856 2 1 iter: 40 17:05:35 -7.25 -5.12 -536.085019 2 1 iter: 41 17:06:31 -7.49 -5.03 -536.084836 2 1 Converged after 41 iterations. Dipole moment: (-60.137665, -52.654621, -0.355515) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +399.385286 Potential: -569.525663 External: +0.000000 XC: -389.257020 Entropy (-ST): -1.905682 Local: +24.265401 -------------------------- Free energy: -537.037678 Extrapolated: -536.084836 Dipole-layer corrected work functions: 5.685774, 6.764376 eV Fermi level: -6.22508 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29201 0.44091 0 342 -6.26278 0.39545 0 343 -6.18971 0.27500 0 344 -6.12759 0.18260 1 341 -6.29037 0.43846 1 342 -6.26744 0.40291 1 343 -6.22127 0.32699 1 344 -6.20333 0.29723 Gap: 0.041 eV Transition (v -> c): (s=0, k=0, n=342, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00006 -0.00258 -0.32163 1 O 0.00021 0.03385 0.51834 2 O -0.45769 0.00281 -0.65950 3 O 0.45781 0.00284 -0.65945 4 O 0.00657 0.04348 -0.12042 5 O -0.00238 0.00770 0.40298 6 O -0.05708 -0.01869 -0.06704 7 O 0.05639 -0.01880 -0.06914 8 O -0.01772 -0.02695 -0.08102 9 O 0.02024 -0.13576 0.30521 10 O 0.09829 -0.05743 0.00573 11 O -0.09334 -0.06055 0.01098 12 O 0.01351 0.00393 -0.00656 13 O -0.08148 0.00904 0.05712 14 O -0.00003 -0.00303 -0.34590 15 O 0.00041 0.01542 0.47459 16 O -0.45698 -0.00620 -0.65780 17 O 0.45703 -0.00631 -0.65786 18 O 0.00070 -0.09548 0.20596 19 O -0.00225 -0.06084 0.30179 20 O -0.07576 0.01542 -0.03518 21 O 0.07567 0.01720 -0.03536 22 O -0.01326 0.00249 -0.01660 23 O 0.00770 -0.05202 -0.00121 24 O 0.21478 0.08634 0.03546 25 O -0.21670 0.07955 0.04657 26 O 0.01082 0.00325 0.03535 27 O -0.43447 0.44142 0.23089 28 O 0.41992 0.42149 0.22204 29 O -0.00013 0.00515 -0.31315 30 O -0.00050 -0.00049 0.55271 31 O -0.45854 0.00100 -0.65254 32 O 0.45854 0.00107 -0.65254 33 O -0.00594 -0.07496 -0.66503 34 O 0.00054 0.03196 0.46767 35 O -0.04120 -0.00568 -0.04691 36 O 0.04099 -0.00744 -0.04708 37 O -0.01051 0.02258 -0.04261 38 O -0.00040 0.26745 1.30225 39 O -0.19979 0.02418 -0.06290 40 O 0.19979 0.02550 -0.05259 41 O 0.00961 0.02614 0.09830 42 O -0.40488 -0.56130 0.20405 43 O 0.40305 -0.55362 0.20397 44 O 0.00003 0.02982 1.42642 45 O 0.00025 -0.00647 1.43492 46 O 0.00019 -0.02328 1.40318 47 Ru -0.00009 0.00318 1.63420 48 Ru -0.00064 -0.04157 -2.39413 49 Ru -0.00041 0.12633 0.17397 50 Ru 0.00160 -0.03275 -0.37143 51 Ru 0.00061 0.14138 0.09036 52 Ru 0.00860 -0.16390 -0.25063 53 Ru -0.00402 0.65292 -0.14637 54 Ru -0.00448 -0.02769 0.03261 55 Ru -0.00003 0.00073 1.64268 56 Ru -0.00039 0.05031 -2.39760 57 Ru -0.00091 -0.08982 0.34122 58 Ru 0.00053 0.08200 -0.35263 59 Ru 0.00133 0.01400 0.07398 60 Ru -0.00016 0.24791 -0.43888 61 Ru -0.00483 -0.51528 -0.13662 62 Ru -0.00815 0.46097 -0.21737 63 Ru -0.00010 -0.00074 1.62988 64 Ru -0.00005 -0.02590 -2.40678 65 Ru 0.00166 -0.09932 0.23842 66 Ru 0.00082 -0.03886 -0.30877 67 Ru -0.00164 -0.14664 0.00705 68 Ru -0.00060 -0.40679 -0.17699 69 O 0.01403 -0.00006 -0.87010 70 O 0.00478 0.11375 -0.04291 71 O 0.00385 -0.12230 -0.08110 72 O 0.07114 0.01972 0.05248 73 Ru 0.00923 0.02652 -0.49927 74 Ti 0.00125 -0.17693 0.75949 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ru ORu O O O O Ru ORu O O OTi O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196959 0.003560 20.156454 ( 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 0.001604 -0.038180 23.386347 ( 0.0000, 0.0000, 0.0000) 9 O 3.195710 -0.020343 22.758861 ( 0.0000, 0.0000, 0.0000) 10 O 1.251638 1.545063 21.424453 ( 0.0000, 0.0000, 0.0000) 11 O 5.141620 1.545030 21.425161 ( 0.0000, 0.0000, 0.0000) 12 O -0.001727 0.032418 25.778975 ( 0.0000, 0.0000, 0.0000) 13 O 4.432416 1.565574 24.596884 ( 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 3.196861 3.100170 20.174709 ( 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 0.001278 3.130394 23.357154 ( 0.0000, 0.0000, 0.0000) 23 O 3.195351 3.117213 22.731975 ( 0.0000, 0.0000, 0.0000) 24 O 1.243186 4.666057 21.411760 ( 0.0000, 0.0000, 0.0000) 25 O 5.152016 4.666154 21.411531 ( 0.0000, 0.0000, 0.0000) 26 O -0.001585 3.077549 25.943550 ( 0.0000, 0.0000, 0.0000) 27 O 4.410597 4.658398 24.731990 ( 0.0000, 0.0000, 0.0000) 28 O 1.984986 4.660286 24.732250 ( 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 3.198507 6.214553 20.148898 ( 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 0.000913 6.243180 23.385434 ( 0.0000, 0.0000, 0.0000) 38 O 3.199517 6.227576 22.604081 ( 0.0000, 0.0000, 0.0000) 39 O 1.226245 7.778010 21.408123 ( 0.0000, 0.0000, 0.0000) 40 O 5.169055 7.778116 21.407905 ( 0.0000, 0.0000, 0.0000) 41 O -0.002467 6.187245 25.770468 ( 0.0000, 0.0000, 0.0000) 42 O 4.405818 7.753421 24.744734 ( 0.0000, 0.0000, 0.0000) 43 O 1.988904 7.753186 24.745270 ( 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 -0.000519 0.006283 21.428235 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196058 1.542219 21.464275 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197593 0.003416 24.857754 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000875 1.603685 24.691385 ( 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 -0.000617 3.106742 21.408583 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197347 4.661870 21.434588 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198003 3.099404 24.869661 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000537 4.593651 24.736583 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000001 6.214675 21.442081 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000203 7.769812 24.711499 ( 0.0000, 0.0000, 0.0000) 69 O 3.190518 6.189964 26.863088 ( 0.0000, 0.0000, 0.0000) 70 O 3.190424 2.954313 26.568679 ( 0.0000, 0.0000, 0.0000) 71 O 3.197303 0.159277 26.558027 ( 0.0000, 0.0000, 0.0000) 72 O 1.963494 1.563789 24.596996 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196726 6.207749 25.148273 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197467 7.778189 21.483152 ( 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 17:08:39 -1.69 +inf -536.533474 4 1 iter: 2 17:09:35 -2.38 -2.61 -537.014976 4 1 iter: 3 17:10:32 -2.68 -2.06 -538.497221 3 1 iter: 4 17:11:28 -3.09 -1.95 -536.327268 3 1 iter: 5 17:12:25 -3.58 -2.63 -536.257925 3 1 iter: 6 17:13:21 -3.96 -2.83 -536.245264 3 1 iter: 7 17:14:18 -4.13 -2.85 -536.235369 3 1 iter: 8 17:15:14 -4.30 -3.06 -536.257619 3 1 iter: 9 17:16:11 -4.61 -3.08 -536.236780 3 1 iter: 10 17:17:07 -4.44 -3.03 -536.294165 2 1 iter: 11 17:18:03 -4.46 -2.78 -536.236388 3 1 iter: 12 17:19:00 -4.51 -3.36 -536.247094 3 1 iter: 13 17:19:56 -4.73 -3.26 -536.237154 3 1 iter: 14 17:20:53 -5.01 -3.49 -536.235047 3 1 iter: 15 17:21:49 -5.14 -3.50 -536.240312 2 1 iter: 16 17:22:45 -5.54 -3.53 -536.237301 2 1 iter: 17 17:23:42 -6.04 -3.81 -536.236033 2 1 iter: 18 17:24:38 -6.34 -3.95 -536.237532 2 1 iter: 19 17:25:34 -6.36 -3.89 -536.237137 2 1 iter: 20 17:26:31 -6.17 -3.86 -536.235301 2 1 iter: 21 17:27:27 -6.43 -4.06 -536.235701 2 1 iter: 22 17:28:24 -6.83 -4.39 -536.236432 2 1 iter: 23 17:29:20 -6.95 -4.32 -536.235180 2 1 iter: 24 17:30:16 -7.18 -4.40 -536.235327 2 1 iter: 25 17:31:13 -7.39 -4.28 -536.235680 2 1 iter: 26 17:32:09 -7.69 -4.69 -536.235697 2 1 Converged after 26 iterations. Dipole moment: (-60.112873, -53.805960, -0.374164) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +395.920563 Potential: -566.719320 External: +0.000000 XC: -388.784400 Entropy (-ST): -1.893832 Local: +24.294376 -------------------------- Free energy: -537.182613 Extrapolated: -536.235697 Dipole-layer corrected work functions: 5.686294, 6.821476 eV Fermi level: -6.25389 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.31962 0.43911 0 342 -6.29321 0.39805 0 343 -6.22079 0.27868 0 344 -6.15823 0.18505 1 341 -6.31677 0.43481 1 342 -6.29060 0.39385 1 343 -6.25230 0.33070 1 344 -6.23234 0.29756 Gap: 0.038 eV Transition (v -> c): (s=0, k=1, n=342, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=343, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 -0.00708 -0.31896 1 O 0.00014 0.03929 0.51905 2 O -0.45807 0.00183 -0.66051 3 O 0.45817 0.00188 -0.66048 4 O 0.00675 -0.01147 -0.02663 5 O -0.00230 0.02429 0.39417 6 O -0.05906 -0.01247 -0.06502 7 O 0.05845 -0.01267 -0.06692 8 O -0.01308 -0.04888 -0.03421 9 O 0.01755 -0.18330 0.16310 10 O 0.05299 -0.04755 0.01218 11 O -0.04652 -0.04727 0.01697 12 O 0.01067 -0.10054 -0.15117 13 O -0.00403 -0.01339 0.01586 14 O -0.00001 -0.00059 -0.34711 15 O 0.00043 0.01342 0.46509 16 O -0.45764 -0.00478 -0.65949 17 O 0.45768 -0.00490 -0.65956 18 O 0.00016 -0.05910 0.17725 19 O -0.00225 -0.05203 0.31169 20 O -0.07364 0.00208 -0.03897 21 O 0.07356 0.00376 -0.03914 22 O -0.01071 0.03518 0.01007 23 O 0.00811 -0.01598 -0.11973 24 O 0.15202 0.07484 0.02825 25 O -0.15592 0.07016 0.03545 26 O 0.00907 0.07975 -0.13133 27 O -0.08641 0.18966 0.13287 28 O 0.08027 0.18492 0.11891 29 O -0.00009 0.00721 -0.31072 30 O -0.00045 -0.01264 0.53455 31 O -0.45743 0.00087 -0.65434 32 O 0.45741 0.00093 -0.65435 33 O -0.00844 -0.01402 -0.20934 34 O 0.00026 0.01330 0.46414 35 O -0.02447 0.00194 -0.05906 36 O 0.02431 0.00036 -0.05911 37 O -0.00859 -0.01243 0.00958 38 O -0.00977 0.26172 0.88044 39 O -0.05505 0.01503 -0.02987 40 O 0.05383 0.01556 -0.02367 41 O 0.01042 0.03486 0.04627 42 O -0.12610 -0.26477 0.16201 43 O 0.12749 -0.25663 0.15991 44 O 0.00003 0.03413 1.42233 45 O 0.00025 -0.00704 1.42911 46 O 0.00019 -0.02615 1.40250 47 Ru -0.00008 0.00187 1.63294 48 Ru -0.00057 -0.04286 -2.39180 49 Ru -0.00024 0.11034 0.19286 50 Ru 0.00145 -0.03674 -0.36323 51 Ru 0.00038 0.07786 0.04093 52 Ru 0.00678 -0.08230 -0.17689 53 Ru -0.00236 0.04277 0.14922 54 Ru -0.00570 -0.00878 0.10736 55 Ru -0.00003 0.00171 1.64500 56 Ru -0.00038 0.05481 -2.39378 57 Ru -0.00103 -0.08950 0.34866 58 Ru 0.00053 0.07773 -0.35110 59 Ru 0.00119 0.03438 0.07786 60 Ru 0.00003 0.21382 -0.16234 61 Ru -0.00715 0.07879 0.08081 62 Ru -0.00499 0.11911 -0.10042 63 Ru -0.00009 -0.00063 1.62884 64 Ru -0.00002 -0.02478 -2.42091 65 Ru 0.00138 -0.08604 0.13025 66 Ru 0.00073 -0.03207 -0.29809 67 Ru -0.00150 -0.09446 -0.06654 68 Ru -0.00071 -0.07617 -0.02842 69 O 0.01345 0.00623 -1.32106 70 O 0.00195 0.10090 -0.23068 71 O 0.00274 -0.12260 -0.22712 72 O -0.00429 -0.00256 0.01085 73 Ru 0.00247 -0.01017 0.20632 74 Ti 0.00119 -0.24248 0.71463 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ru ORu O O O O Ru ORu O O OTi O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197195 0.004108 20.153815 ( 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 0.001055 -0.039486 23.384270 ( 0.0000, 0.0000, 0.0000) 9 O 3.196375 -0.026200 22.766946 ( 0.0000, 0.0000, 0.0000) 10 O 1.254270 1.543211 21.424783 ( 0.0000, 0.0000, 0.0000) 11 O 5.139209 1.543144 21.425668 ( 0.0000, 0.0000, 0.0000) 12 O -0.001293 0.030663 25.776382 ( 0.0000, 0.0000, 0.0000) 13 O 4.430884 1.565527 24.598199 ( 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 3.196878 3.097467 20.181535 ( 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 0.000848 3.131037 23.357042 ( 0.0000, 0.0000, 0.0000) 23 O 3.195635 3.116063 22.729591 ( 0.0000, 0.0000, 0.0000) 24 O 1.249744 4.668945 21.412926 ( 0.0000, 0.0000, 0.0000) 25 O 5.145337 4.668836 21.413026 ( 0.0000, 0.0000, 0.0000) 26 O -0.001232 3.079018 25.942001 ( 0.0000, 0.0000, 0.0000) 27 O 4.401423 4.669899 24.738227 ( 0.0000, 0.0000, 0.0000) 28 O 1.993887 4.671438 24.738062 ( 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 3.198257 6.212980 20.133926 ( 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 0.000570 6.243342 23.384831 ( 0.0000, 0.0000, 0.0000) 38 O 3.199140 6.237126 22.642922 ( 0.0000, 0.0000, 0.0000) 39 O 1.221711 7.778701 21.406546 ( 0.0000, 0.0000, 0.0000) 40 O 5.173575 7.778844 21.406615 ( 0.0000, 0.0000, 0.0000) 41 O -0.002091 6.188321 25.773495 ( 0.0000, 0.0000, 0.0000) 42 O 4.396196 7.738671 24.751577 ( 0.0000, 0.0000, 0.0000) 43 O 1.998547 7.738732 24.752066 ( 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 -0.000504 0.009999 21.430601 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196335 1.537774 21.456855 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197482 0.015324 24.855144 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000689 1.603064 24.693574 ( 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 -0.000572 3.107634 21.411387 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197347 4.670306 21.424265 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197797 3.091964 24.865937 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000290 4.604167 24.730643 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000060 6.210543 21.441042 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000229 7.761107 24.707556 ( 0.0000, 0.0000, 0.0000) 69 O 3.190975 6.189979 26.837735 ( 0.0000, 0.0000, 0.0000) 70 O 3.190564 2.957944 26.566239 ( 0.0000, 0.0000, 0.0000) 71 O 3.197422 0.155109 26.555099 ( 0.0000, 0.0000, 0.0000) 72 O 1.964693 1.564120 24.598129 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196963 6.208025 25.128897 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197512 7.770459 21.510107 ( 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 17:34:17 -1.72 +inf -538.565879 4 1 iter: 2 17:35:14 -1.17 -2.02 -656.934091 38 1 iter: 3 17:36:10 -1.45 -1.15 -537.846656 32 1 iter: 4 17:37:07 -2.19 -2.04 -536.847288 3 1 iter: 5 17:38:03 -3.04 -2.29 -536.442037 3 1 iter: 6 17:39:00 -3.31 -2.68 -536.408718 3 1 iter: 7 17:39:56 -3.54 -2.83 -536.341245 3 1 iter: 8 17:40:52 -3.93 -2.86 -536.357244 3 1 iter: 9 17:41:48 -4.16 -2.67 -536.347404 3 1 iter: 10 17:42:45 -4.35 -3.07 -536.347917 3 1 iter: 11 17:43:41 -4.43 -3.11 -536.353886 3 1 iter: 12 17:44:37 -4.67 -3.09 -536.341366 3 1 iter: 13 17:45:34 -4.41 -3.13 -536.361278 3 1 iter: 14 17:46:30 -3.92 -3.03 -536.636498 2 1 iter: 15 17:47:26 -3.85 -2.28 -536.341043 3 1 iter: 16 17:48:23 -4.40 -3.45 -536.339780 2 1 iter: 17 17:49:19 -4.91 -3.46 -536.334146 2 1 iter: 18 17:50:15 -5.10 -3.81 -536.336218 2 1 iter: 19 17:51:12 -5.77 -3.64 -536.338444 3 1 iter: 20 17:52:08 -5.95 -3.69 -536.335681 2 1 iter: 21 17:53:04 -6.05 -3.82 -536.334255 2 1 iter: 22 17:54:01 -6.15 -4.04 -536.337210 2 1 iter: 23 17:54:57 -6.07 -3.75 -536.333854 2 1 iter: 24 17:55:54 -6.37 -4.08 -536.334533 2 1 iter: 25 17:56:50 -6.56 -4.39 -536.334513 2 1 iter: 26 17:57:46 -6.69 -4.19 -536.334633 2 1 iter: 27 17:58:42 -6.86 -4.36 -536.334120 2 1 iter: 28 17:59:39 -7.42 -4.47 -536.334650 2 1 Converged after 28 iterations. Dipole moment: (-60.085533, -54.070227, -0.376037) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +396.171477 Potential: -566.962078 External: +0.000000 XC: -388.908272 Entropy (-ST): -1.878917 Local: +24.303682 -------------------------- Free energy: -537.274108 Extrapolated: -536.334650 Dipole-layer corrected work functions: 5.686007, 6.826871 eV Fermi level: -6.25644 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.32069 0.43688 0 342 -6.29726 0.40044 0 343 -6.22441 0.28040 0 344 -6.16367 0.18893 1 341 -6.31684 0.43104 1 342 -6.28677 0.38350 1 343 -6.25673 0.33382 1 344 -6.23414 0.29632 No gap Forces in eV/Ang: 0 O -0.00004 -0.01114 -0.31780 1 O 0.00005 0.04506 0.52188 2 O -0.45790 0.00059 -0.66045 3 O 0.45797 0.00065 -0.66044 4 O 0.00464 -0.02471 0.02885 5 O -0.00221 0.04315 0.38741 6 O -0.05974 -0.00610 -0.06478 7 O 0.05927 -0.00644 -0.06635 8 O -0.00845 -0.04264 0.00376 9 O 0.00941 -0.21307 0.01663 10 O -0.01008 -0.02743 0.01658 11 O 0.01554 -0.02404 0.01908 12 O 0.00793 -0.14704 -0.21018 13 O 0.03783 -0.01789 -0.00617 14 O -0.00002 0.00148 -0.35050 15 O 0.00047 0.01020 0.46203 16 O -0.45778 -0.00295 -0.66002 17 O 0.45782 -0.00306 -0.66009 18 O 0.00352 -0.00168 0.11721 19 O -0.00223 -0.03964 0.33153 20 O -0.07017 -0.01110 -0.04500 21 O 0.07005 -0.00965 -0.04535 22 O -0.00741 0.05178 0.03561 23 O 0.00696 0.01357 -0.17995 24 O 0.08974 0.07366 0.00506 25 O -0.09379 0.07164 0.00766 26 O 0.00601 0.10556 -0.22137 27 O 0.19043 -0.01030 0.06681 28 O -0.19946 -0.01527 0.05284 29 O -0.00007 0.00964 -0.31035 30 O -0.00033 -0.02779 0.51802 31 O -0.45555 0.00082 -0.65485 32 O 0.45552 0.00087 -0.65486 33 O -0.00332 0.03625 0.07595 34 O -0.00017 -0.00832 0.45764 35 O -0.00807 0.00903 -0.07365 36 O 0.00797 0.00784 -0.07364 37 O -0.00589 -0.04076 0.02885 38 O -0.00593 0.24949 0.50880 39 O 0.05789 0.00472 0.00543 40 O -0.05923 0.00381 0.00692 41 O 0.01140 0.03125 0.02745 42 O 0.19397 0.02955 0.10534 43 O -0.19307 0.03619 0.10031 44 O 0.00003 0.03831 1.42095 45 O 0.00022 -0.00684 1.42667 46 O 0.00017 -0.02978 1.40670 47 Ru -0.00007 0.00068 1.63113 48 Ru -0.00048 -0.04503 -2.38383 49 Ru -0.00002 0.08732 0.24775 50 Ru 0.00124 -0.03979 -0.35309 51 Ru 0.00072 -0.02256 -0.01008 52 Ru 0.00501 -0.02179 -0.08657 53 Ru -0.00119 -0.36352 0.20940 54 Ru -0.00646 0.00315 0.10513 55 Ru -0.00003 0.00222 1.64698 56 Ru -0.00038 0.05928 -2.38536 57 Ru -0.00124 -0.08643 0.36319 58 Ru 0.00052 0.06839 -0.35031 59 Ru 0.00102 0.04729 0.06952 60 Ru -0.00052 0.11554 0.07831 61 Ru -0.00637 0.44030 0.08168 62 Ru -0.00194 -0.10107 -0.01023 63 Ru -0.00008 -0.00042 1.62758 64 Ru 0.00001 -0.02123 -2.43050 65 Ru 0.00095 -0.06339 0.04166 66 Ru 0.00062 -0.02202 -0.28802 67 Ru -0.00127 -0.00692 -0.09908 68 Ru -0.00014 0.14024 0.07834 69 O 0.01377 0.00081 -1.11193 70 O -0.00149 0.09126 -0.22323 71 O 0.00215 -0.11793 -0.13314 72 O -0.04316 -0.01186 -0.01195 73 Ru -0.00260 -0.04350 0.25228 74 Ti 0.00043 -0.25241 0.65126 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O Ru ORu O O OTi O O Ru RuO O O Ru 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 3.197444 0.004256 20.152201 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000494 -0.041081 23.382755 ( 0.0000, 0.0000, 0.0000) 9 O 3.197009 -0.034403 22.773126 ( 0.0000, 0.0000, 0.0000) 10 O 1.255925 1.541395 21.425325 ( 0.0000, 0.0000, 0.0000) 11 O 5.137811 1.541368 21.426377 ( 0.0000, 0.0000, 0.0000) 12 O -0.000825 0.026940 25.771093 ( 0.0000, 0.0000, 0.0000) 13 O 4.430269 1.565262 24.599155 ( 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 3.196974 3.095557 20.188578 ( 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 0.000397 3.132375 23.357609 ( 0.0000, 0.0000, 0.0000) 23 O 3.195965 3.115449 22.724743 ( 0.0000, 0.0000, 0.0000) 24 O 1.256247 4.672485 21.413812 ( 0.0000, 0.0000, 0.0000) 25 O 5.138676 4.672190 21.414200 ( 0.0000, 0.0000, 0.0000) 26 O -0.000868 3.081789 25.937218 ( 0.0000, 0.0000, 0.0000) 27 O 4.397822 4.678539 24.744144 ( 0.0000, 0.0000, 0.0000) 28 O 1.997095 4.679680 24.743429 ( 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 3.198051 6.212433 20.123608 ( 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 0.000212 6.242741 23.384750 ( 0.0000, 0.0000, 0.0000) 38 O 3.198758 6.248765 22.681189 ( 0.0000, 0.0000, 0.0000) 39 O 1.219270 7.779291 21.405515 ( 0.0000, 0.0000, 0.0000) 40 O 5.175989 7.779441 21.405818 ( 0.0000, 0.0000, 0.0000) 41 O -0.001597 6.189625 25.776532 ( 0.0000, 0.0000, 0.0000) 42 O 4.392796 7.728293 24.758591 ( 0.0000, 0.0000, 0.0000) 43 O 2.001968 7.728689 24.758948 ( 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 -0.000477 0.012093 21.432163 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196632 1.533970 21.449923 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197377 0.018302 24.855110 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000434 1.602637 24.696654 ( 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 -0.000521 3.109134 21.414705 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197334 4.678409 21.418016 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197546 3.093511 24.862807 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000067 4.610732 24.725852 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000127 6.207584 21.438664 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000248 7.756660 24.705790 ( 0.0000, 0.0000, 0.0000) 69 O 3.191559 6.189919 26.805938 ( 0.0000, 0.0000, 0.0000) 70 O 3.190644 2.962259 26.562025 ( 0.0000, 0.0000, 0.0000) 71 O 3.197552 0.149948 26.552434 ( 0.0000, 0.0000, 0.0000) 72 O 1.964967 1.564218 24.598841 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197107 6.207443 25.111730 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197550 7.760310 21.542092 ( 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 18:01:47 -1.81 +inf -539.278335 3 1 iter: 2 18:02:43 -1.02 -1.97 -687.727698 38 1 iter: 3 18:03:40 -1.39 -1.10 -537.317358 37 1 iter: 4 18:04:37 -2.07 -2.13 -536.902306 3 1 iter: 5 18:05:33 -2.84 -2.27 -536.478647 3 1 iter: 6 18:06:29 -3.13 -2.77 -536.478344 3 1 iter: 7 18:07:25 -3.62 -2.76 -536.415773 3 1 iter: 8 18:08:22 -3.89 -2.79 -536.445961 2 1 iter: 9 18:09:18 -4.02 -2.58 -536.422170 3 1 iter: 10 18:10:14 -4.23 -3.09 -536.415289 2 1 iter: 11 18:11:11 -4.45 -3.15 -536.400928 2 1 iter: 12 18:12:07 -4.68 -3.20 -536.403960 3 1 iter: 13 18:13:03 -4.57 -3.25 -536.407125 3 1 iter: 14 18:14:00 -4.60 -3.32 -536.403726 3 1 iter: 15 18:14:56 -4.74 -3.43 -536.394575 2 1 iter: 16 18:15:52 -5.10 -3.41 -536.406415 2 1 iter: 17 18:16:48 -5.44 -3.41 -536.402998 2 1 iter: 18 18:17:44 -5.60 -3.54 -536.398918 2 1 iter: 19 18:18:41 -6.23 -4.02 -536.399568 2 1 iter: 20 18:19:37 -6.49 -3.97 -536.399750 2 1 iter: 21 18:20:33 -6.56 -3.91 -536.398590 2 1 iter: 22 18:21:30 -6.52 -4.17 -536.397503 2 1 iter: 23 18:22:26 -6.58 -3.99 -536.400338 2 1 iter: 24 18:23:22 -6.61 -3.99 -536.398831 2 1 iter: 25 18:24:18 -6.60 -4.29 -536.398114 2 1 iter: 26 18:25:15 -7.02 -4.32 -536.397975 2 1 iter: 27 18:26:11 -7.51 -4.35 -536.398216 2 1 Converged after 27 iterations. Dipole moment: (-60.064384, -53.272120, -0.369097) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +398.082771 Potential: -568.518839 External: +0.000000 XC: -389.320551 Entropy (-ST): -1.867878 Local: +24.292342 -------------------------- Free energy: -537.332155 Extrapolated: -536.398216 Dipole-layer corrected work functions: 5.686628, 6.806437 eV Fermi level: -6.24653 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30866 0.43367 0 342 -6.28768 0.40096 0 343 -6.21521 0.28155 0 344 -6.15704 0.19340 1 341 -6.30585 0.42939 1 342 -6.27139 0.37456 1 343 -6.24785 0.33552 1 344 -6.22334 0.29484 No gap Forces in eV/Ang: 0 O -0.00004 -0.01301 -0.31768 1 O -0.00008 0.05034 0.52466 2 O -0.45832 -0.00046 -0.66086 3 O 0.45836 -0.00036 -0.66089 4 O 0.00194 -0.01666 0.05388 5 O -0.00207 0.05607 0.38440 6 O -0.06104 -0.00006 -0.06526 7 O 0.06074 -0.00054 -0.06644 8 O -0.00453 -0.02259 0.02694 9 O 0.00128 -0.14079 -0.08661 10 O -0.07091 0.00094 0.01730 11 O 0.07468 0.00503 0.01739 12 O 0.00376 -0.12969 -0.17294 13 O 0.04015 -0.01027 -0.01236 14 O -0.00003 0.00283 -0.35388 15 O 0.00041 0.00764 0.46408 16 O -0.45854 -0.00116 -0.66089 17 O 0.45859 -0.00122 -0.66097 18 O 0.00472 0.05769 0.01012 19 O -0.00214 -0.02611 0.35623 20 O -0.06852 -0.02125 -0.04941 21 O 0.06840 -0.02012 -0.04986 22 O -0.00386 0.05291 0.05466 23 O 0.00678 0.03461 -0.17596 24 O 0.00657 0.05749 -0.02421 25 O -0.00681 0.05939 -0.02646 26 O 0.00247 0.09153 -0.22466 27 O 0.35520 -0.16933 -0.00833 28 O -0.35938 -0.16679 -0.02598 29 O -0.00006 0.01107 -0.31122 30 O -0.00028 -0.04171 0.50519 31 O -0.45408 0.00055 -0.65581 32 O 0.45407 0.00062 -0.65583 33 O -0.00197 0.07200 0.33389 34 O -0.00060 -0.02381 0.44378 35 O 0.00670 0.01363 -0.08809 36 O -0.00673 0.01287 -0.08802 37 O -0.00291 -0.04628 0.01509 38 O -0.00635 0.15228 0.24618 39 O 0.12707 -0.01178 0.03047 40 O -0.12906 -0.01351 0.02901 41 O 0.00984 0.02082 0.02295 42 O 0.34813 0.28838 0.01251 43 O -0.34985 0.29261 0.00467 44 O 0.00003 0.04124 1.41414 45 O 0.00021 -0.00576 1.42068 46 O 0.00015 -0.03343 1.40650 47 Ru -0.00003 -0.00013 1.63018 48 Ru -0.00034 -0.04683 -2.38410 49 Ru 0.00019 0.06393 0.32913 50 Ru 0.00100 -0.03999 -0.34522 51 Ru 0.00091 -0.09893 -0.04293 52 Ru 0.00352 0.01202 -0.01822 53 Ru -0.00091 -0.45969 0.17104 54 Ru -0.00587 0.00287 0.03342 55 Ru 0.00002 0.00272 1.64954 56 Ru -0.00032 0.06186 -2.38810 57 Ru -0.00122 -0.07935 0.38325 58 Ru 0.00047 0.05651 -0.35178 59 Ru 0.00063 0.05524 0.04989 60 Ru -0.00085 0.01007 0.22078 61 Ru -0.00503 0.47065 -0.00095 62 Ru -0.00078 -0.16497 0.03858 63 Ru -0.00002 -0.00058 1.62746 64 Ru 0.00007 -0.01731 -2.44736 65 Ru 0.00066 -0.04040 -0.00377 66 Ru 0.00047 -0.01274 -0.28499 67 Ru -0.00138 0.06626 -0.09146 68 Ru 0.00000 0.20004 0.11265 69 O 0.00390 -0.02681 -0.50776 70 O -0.00223 0.08639 -0.15864 71 O 0.00145 -0.10496 0.01055 72 O -0.04233 -0.01124 -0.01801 73 Ru -0.00525 -0.02653 -0.11917 74 Ti 0.00002 -0.26774 0.51548 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O OTi O O Ru RuO O O Ru 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 3.197661 0.004214 20.151800 ( 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 -0.000017 -0.042601 23.382039 ( 0.0000, 0.0000, 0.0000) 9 O 3.197503 -0.042752 22.776336 ( 0.0000, 0.0000, 0.0000) 10 O 1.255822 1.540096 21.426038 ( 0.0000, 0.0000, 0.0000) 11 O 5.138171 1.540167 21.427214 ( 0.0000, 0.0000, 0.0000) 12 O -0.000408 0.022074 25.764428 ( 0.0000, 0.0000, 0.0000) 13 O 4.430328 1.564951 24.599744 ( 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 3.197132 3.095243 20.193818 ( 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 -0.000014 3.134281 23.359031 ( 0.0000, 0.0000, 0.0000) 23 O 3.196344 3.115590 22.718156 ( 0.0000, 0.0000, 0.0000) 24 O 1.261180 4.676183 21.413974 ( 0.0000, 0.0000, 0.0000) 25 O 5.133639 4.675788 21.414535 ( 0.0000, 0.0000, 0.0000) 26 O -0.000551 3.085339 25.929906 ( 0.0000, 0.0000, 0.0000) 27 O 4.401168 4.682143 24.748450 ( 0.0000, 0.0000, 0.0000) 28 O 1.993393 4.683044 24.746979 ( 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 3.197854 6.213292 20.121727 ( 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 -0.000110 6.241531 23.384774 ( 0.0000, 0.0000, 0.0000) 38 O 3.198347 6.260011 22.715208 ( 0.0000, 0.0000, 0.0000) 39 O 1.219571 7.779484 21.405269 ( 0.0000, 0.0000, 0.0000) 40 O 5.175630 7.779610 21.405728 ( 0.0000, 0.0000, 0.0000) 41 O -0.001050 6.190949 25.779380 ( 0.0000, 0.0000, 0.0000) 42 O 4.396092 7.725721 24.763938 ( 0.0000, 0.0000, 0.0000) 43 O 1.998643 7.726442 24.764046 ( 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 -0.000440 0.011859 21.432614 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196924 1.531176 21.444291 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197276 0.013599 24.857414 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000138 1.602304 24.699165 ( 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 -0.000471 3.111268 21.418076 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197309 4.684579 21.416968 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197270 3.101688 24.859645 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000125 4.613472 24.722733 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000205 6.206593 21.435397 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000263 7.756187 24.706178 ( 0.0000, 0.0000, 0.0000) 69 O 3.192028 6.189252 26.775612 ( 0.0000, 0.0000, 0.0000) 70 O 3.190674 2.967153 26.556499 ( 0.0000, 0.0000, 0.0000) 71 O 3.197678 0.144140 26.551291 ( 0.0000, 0.0000, 0.0000) 72 O 1.964613 1.564145 24.599143 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197132 6.206734 25.093280 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197580 7.747694 21.575539 ( 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 18:28:20 -1.85 +inf -541.284021 4 1 iter: 2 18:29:16 -0.59 -1.84 -806.143244 35 1 iter: 3 18:30:13 -1.25 -0.98 -542.978896 37 1 iter: 4 18:31:09 -1.56 -1.67 -537.551200 4 1 iter: 5 18:32:05 -2.30 -2.22 -537.227814 3 1 iter: 6 18:33:02 -2.76 -2.28 -536.707747 4 1 iter: 7 18:33:58 -3.17 -2.51 -536.566639 2 1 iter: 8 18:34:54 -3.32 -2.71 -536.584319 2 1 iter: 9 18:35:50 -3.52 -2.63 -536.486739 3 1 iter: 10 18:36:46 -3.69 -2.98 -536.446029 2 1 iter: 11 18:37:42 -4.21 -3.22 -536.452191 3 1 iter: 12 18:38:38 -4.35 -3.02 -536.470396 2 1 iter: 13 18:39:34 -4.53 -3.10 -536.450600 3 1 iter: 14 18:40:30 -4.51 -3.35 -536.445111 2 1 iter: 15 18:41:27 -4.49 -3.06 -536.445191 2 1 iter: 16 18:42:23 -4.75 -3.41 -536.446863 2 1 iter: 17 18:43:19 -5.18 -3.75 -536.448458 2 1 iter: 18 18:44:15 -5.56 -3.85 -536.448594 2 1 iter: 19 18:45:11 -5.74 -3.84 -536.450056 2 1 iter: 20 18:46:07 -5.99 -3.94 -536.446822 2 1 iter: 21 18:47:03 -6.13 -3.79 -536.449926 2 1 iter: 22 18:47:59 -6.40 -4.00 -536.448566 2 1 iter: 23 18:48:55 -6.40 -4.17 -536.447398 2 1 iter: 24 18:49:51 -6.45 -3.89 -536.448598 2 1 iter: 25 18:50:48 -6.75 -4.16 -536.448619 2 1 iter: 26 18:51:44 -7.23 -4.34 -536.448629 2 1 iter: 27 18:52:40 -6.97 -4.58 -536.449142 2 1 iter: 28 18:53:37 -7.60 -4.64 -536.449067 2 1 Converged after 28 iterations. Dipole moment: (-60.048410, -51.746014, -0.362265) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.211192 Potential: -570.228445 External: +0.000000 XC: -389.774256 Entropy (-ST): -1.860806 Local: +24.272844 -------------------------- Free energy: -537.379470 Extrapolated: -536.449067 Dipole-layer corrected work functions: 5.685465, 6.784547 eV Fermi level: -6.23501 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29403 0.42895 0 342 -6.27535 0.39967 0 343 -6.20360 0.28142 0 344 -6.14836 0.19732 1 341 -6.29518 0.43071 1 342 -6.25570 0.36771 1 343 -6.23648 0.33579 1 344 -6.21128 0.29397 No gap Forces in eV/Ang: 0 O -0.00002 -0.01250 -0.31682 1 O -0.00011 0.05589 0.52626 2 O -0.45722 -0.00153 -0.66070 3 O 0.45724 -0.00146 -0.66074 4 O -0.00029 0.02161 0.05072 5 O -0.00189 0.05934 0.38539 6 O -0.06114 0.00503 -0.06555 7 O 0.06098 0.00445 -0.06625 8 O -0.00211 -0.00038 0.01336 9 O -0.00129 -0.05766 -0.11096 10 O -0.10488 0.02056 0.01585 11 O 0.10877 0.02374 0.01316 12 O 0.00055 -0.05902 -0.05964 13 O 0.00456 -0.00330 -0.00954 14 O -0.00003 0.00283 -0.35410 15 O 0.00037 0.00622 0.47042 16 O -0.45799 0.00023 -0.66099 17 O 0.45802 0.00010 -0.66105 18 O 0.00380 0.08938 -0.05211 19 O -0.00194 -0.01338 0.38042 20 O -0.06861 -0.02521 -0.05025 21 O 0.06852 -0.02448 -0.05072 22 O -0.00083 0.03833 0.04817 23 O 0.00454 0.04557 -0.10844 24 O -0.06278 0.03178 -0.03104 25 O 0.06347 0.03735 -0.03453 26 O -0.00066 0.04639 -0.12795 27 O 0.31460 -0.22415 -0.09242 28 O -0.31442 -0.22080 -0.10965 29 O -0.00003 0.01198 -0.31100 30 O -0.00014 -0.05086 0.50071 31 O -0.45156 0.00061 -0.65601 32 O 0.45153 0.00063 -0.65604 33 O -0.00075 0.07629 0.41743 34 O -0.00101 -0.02900 0.42880 35 O 0.01557 0.01366 -0.09638 36 O -0.01556 0.01337 -0.09626 37 O -0.00044 -0.03339 -0.01209 38 O -0.00242 -0.04682 0.18175 39 O 0.14495 -0.02768 0.04846 40 O -0.14711 -0.02994 0.04448 41 O 0.00615 0.01320 0.02435 42 O 0.32694 0.36467 -0.05187 43 O -0.33001 0.36602 -0.05855 44 O 0.00002 0.04282 1.41744 45 O 0.00016 -0.00441 1.42406 46 O 0.00011 -0.03636 1.41579 47 Ru -0.00007 0.00019 1.62879 48 Ru -0.00025 -0.04999 -2.37694 49 Ru 0.00032 0.04047 0.43518 50 Ru 0.00076 -0.03779 -0.33507 51 Ru 0.00085 -0.12021 -0.04881 52 Ru 0.00163 0.01710 0.01339 53 Ru -0.00105 -0.29137 0.10113 54 Ru -0.00388 -0.01182 -0.05065 55 Ru -0.00002 0.00201 1.64995 56 Ru -0.00030 0.06230 -2.38250 57 Ru -0.00103 -0.06922 0.40389 58 Ru 0.00039 0.04331 -0.34896 59 Ru 0.00055 0.05047 0.02392 60 Ru -0.00059 -0.08641 0.25914 61 Ru -0.00237 0.24224 -0.09303 62 Ru -0.00073 -0.11200 0.06261 63 Ru -0.00006 -0.00043 1.62677 64 Ru 0.00006 -0.01295 -2.44869 65 Ru 0.00043 -0.01742 0.03352 66 Ru 0.00035 -0.00452 -0.28301 67 Ru -0.00086 0.09716 -0.05772 68 Ru -0.00033 0.15166 0.08970 69 O 0.02708 -0.04078 0.07020 70 O -0.00228 0.08656 -0.07150 71 O 0.00115 -0.09542 0.13281 72 O -0.00544 -0.00947 -0.01462 73 Ru -0.00577 0.02546 -0.47868 74 Ti -0.00062 -0.25401 0.26634 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ru 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 3.197849 0.004774 20.152417 ( 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 -0.000520 -0.043954 23.381525 ( 0.0000, 0.0000, 0.0000) 9 O 3.197941 -0.051232 22.777205 ( 0.0000, 0.0000, 0.0000) 10 O 1.253616 1.539350 21.426996 ( 0.0000, 0.0000, 0.0000) 11 O 5.140695 1.539563 21.428223 ( 0.0000, 0.0000, 0.0000) 12 O -0.000025 0.016766 25.757591 ( 0.0000, 0.0000, 0.0000) 13 O 4.430302 1.564595 24.600096 ( 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 3.197340 3.096745 20.197514 ( 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 -0.000396 3.136720 23.361201 ( 0.0000, 0.0000, 0.0000) 23 O 3.196767 3.116639 22.710344 ( 0.0000, 0.0000, 0.0000) 24 O 1.264224 4.680066 21.413553 ( 0.0000, 0.0000, 0.0000) 25 O 5.130508 4.679704 21.414208 ( 0.0000, 0.0000, 0.0000) 26 O -0.000284 3.089333 25.921146 ( 0.0000, 0.0000, 0.0000) 27 O 4.409909 4.680926 24.750225 ( 0.0000, 0.0000, 0.0000) 28 O 1.984336 4.681657 24.747735 ( 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 3.197656 6.215543 20.128246 ( 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 -0.000405 6.239841 23.384475 ( 0.0000, 0.0000, 0.0000) 38 O 3.197972 6.268382 22.750072 ( 0.0000, 0.0000, 0.0000) 39 O 1.222716 7.779059 21.406046 ( 0.0000, 0.0000, 0.0000) 40 O 5.172387 7.779117 21.406561 ( 0.0000, 0.0000, 0.0000) 41 O -0.000450 6.192419 25.782363 ( 0.0000, 0.0000, 0.0000) 42 O 4.405141 7.730454 24.767605 ( 0.0000, 0.0000, 0.0000) 43 O 1.989504 7.731487 24.767371 ( 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 -0.000390 0.009380 21.432092 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197214 1.528954 21.439394 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197161 0.004528 24.861959 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000199 1.601683 24.700282 ( 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 -0.000414 3.114175 21.421519 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197277 4.688198 21.421056 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196980 3.112817 24.855296 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000313 4.614004 24.721252 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000289 6.207565 21.431391 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000286 7.758532 24.708215 ( 0.0000, 0.0000, 0.0000) 69 O 3.193177 6.187856 26.748052 ( 0.0000, 0.0000, 0.0000) 70 O 3.190653 2.973386 26.549746 ( 0.0000, 0.0000, 0.0000) 71 O 3.197815 0.136919 26.552552 ( 0.0000, 0.0000, 0.0000) 72 O 1.964351 1.563877 24.599136 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197035 6.206848 25.069030 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197592 7.731236 21.610106 ( 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 18:55:45 -1.79 +inf -537.615031 3 1 iter: 2 18:56:41 -1.52 -2.14 -605.354542 36 1 iter: 3 18:57:38 -1.68 -1.28 -539.537508 34 1 iter: 4 18:58:34 -2.36 -1.89 -536.794753 3 1 iter: 5 18:59:30 -3.32 -2.53 -536.550320 3 1 iter: 6 19:00:26 -3.68 -2.85 -536.509940 3 1 iter: 7 19:01:22 -3.81 -2.90 -536.506475 2 1 iter: 8 19:02:19 -4.15 -2.77 -536.525223 3 1 iter: 9 19:03:15 -4.51 -3.00 -536.484091 3 1 iter: 10 19:04:11 -4.84 -3.08 -536.490492 3 1 iter: 11 19:05:07 -4.72 -3.20 -536.512542 2 1 iter: 12 19:06:03 -4.87 -3.02 -536.511171 2 1 iter: 13 19:06:59 -4.69 -3.04 -536.483835 2 1 iter: 14 19:07:55 -4.66 -3.07 -536.502977 2 1 iter: 15 19:08:51 -5.13 -3.21 -536.494773 2 1 iter: 16 19:09:48 -5.43 -3.41 -536.489862 2 1 iter: 17 19:10:44 -5.85 -3.86 -536.487565 2 1 iter: 18 19:11:40 -6.38 -3.90 -536.490304 2 1 iter: 19 19:12:37 -6.62 -3.89 -536.489179 2 1 iter: 20 19:13:33 -6.52 -4.11 -536.487805 2 1 iter: 21 19:14:29 -6.30 -3.97 -536.490370 2 1 iter: 22 19:15:25 -6.53 -3.85 -536.489405 2 1 iter: 23 19:16:21 -6.84 -4.30 -536.488386 2 1 iter: 24 19:17:18 -7.24 -4.55 -536.488742 2 1 iter: 25 19:18:14 -7.47 -4.72 -536.489218 2 1 Converged after 25 iterations. Dipole moment: (-60.034219, -49.805657, -0.359543) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +401.810323 Potential: -571.518747 External: +0.000000 XC: -390.121960 Entropy (-ST): -1.859421 Local: +24.270876 -------------------------- Free energy: -537.418929 Extrapolated: -536.489218 Dipole-layer corrected work functions: 5.685019, 6.775840 eV Fermi level: -6.23043 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.28378 0.42020 0 342 -6.26878 0.39649 0 343 -6.19972 0.28255 0 344 -6.14532 0.19946 1 341 -6.29330 0.43479 1 342 -6.24773 0.36209 1 343 -6.23276 0.33721 1 344 -6.20626 0.29325 No gap Forces in eV/Ang: 0 O -0.00002 -0.00946 -0.31726 1 O -0.00016 0.06141 0.52580 2 O -0.45615 -0.00281 -0.66071 3 O 0.45616 -0.00277 -0.66077 4 O -0.00222 0.05718 0.03020 5 O -0.00166 0.05201 0.39024 6 O -0.06171 0.00971 -0.06580 7 O 0.06172 0.00911 -0.06609 8 O -0.00041 0.01940 -0.01670 9 O -0.00223 0.03130 -0.10154 10 O -0.10055 0.03401 0.00575 11 O 0.10513 0.03405 -0.00107 12 O -0.00222 0.03482 0.09144 13 O -0.02992 -0.00441 0.00848 14 O -0.00004 0.00177 -0.35321 15 O 0.00026 0.00608 0.47825 16 O -0.45793 0.00157 -0.66099 17 O 0.45795 0.00151 -0.66103 18 O 0.00181 0.09751 -0.08335 19 O -0.00168 -0.00219 0.40517 20 O -0.07208 -0.02175 -0.04743 21 O 0.07200 -0.02140 -0.04791 22 O 0.00198 0.00208 0.02343 23 O 0.00090 0.04465 -0.00896 24 O -0.10625 -0.01112 -0.00866 25 O 0.10627 -0.00391 -0.01291 26 O -0.00198 -0.00150 -0.02488 27 O 0.12544 -0.20545 -0.15602 28 O -0.12889 -0.20067 -0.17649 29 O -0.00001 0.01174 -0.31228 30 O -0.00005 -0.05527 0.50237 31 O -0.44926 0.00052 -0.65621 32 O 0.44924 0.00052 -0.65622 33 O 0.00043 0.06673 0.33916 34 O -0.00124 -0.02286 0.41006 35 O 0.02007 0.00811 -0.10088 36 O -0.02006 0.00826 -0.10075 37 O 0.00183 -0.00097 -0.03835 38 O -0.00141 -0.24665 0.15948 39 O 0.12255 -0.03632 0.05944 40 O -0.12335 -0.03816 0.05227 41 O 0.00177 0.00770 0.01617 42 O 0.15284 0.31205 -0.07452 43 O -0.15038 0.30466 -0.07949 44 O 0.00000 0.04130 1.41650 45 O 0.00012 -0.00230 1.42356 46 O 0.00004 -0.03805 1.41946 47 Ru -0.00004 0.00057 1.62787 48 Ru -0.00014 -0.05259 -2.37329 49 Ru 0.00045 0.01956 0.55451 50 Ru 0.00048 -0.03307 -0.32762 51 Ru 0.00026 -0.09323 -0.03600 52 Ru 0.00027 -0.00687 0.01862 53 Ru -0.00038 0.02954 0.01635 54 Ru -0.00093 -0.03179 -0.13647 55 Ru -0.00001 0.00112 1.64972 56 Ru -0.00023 0.06012 -2.37954 57 Ru -0.00069 -0.05354 0.42066 58 Ru 0.00033 0.02903 -0.34817 59 Ru 0.00050 0.03310 -0.01187 60 Ru 0.00016 -0.13933 0.21101 61 Ru 0.00135 -0.10626 -0.15055 62 Ru -0.00161 0.00603 0.06462 63 Ru -0.00004 0.00004 1.62666 64 Ru 0.00009 -0.00989 -2.45087 65 Ru 0.00019 0.00221 0.14327 66 Ru 0.00025 0.00225 -0.28890 67 Ru 0.00002 0.08961 -0.01018 68 Ru -0.00186 0.03219 0.02331 69 O 0.01954 -0.04027 0.37374 70 O -0.00224 0.07619 0.01953 71 O 0.00082 -0.06834 0.21712 72 O 0.02903 -0.01338 0.00491 73 Ru -0.00272 0.06586 -0.56733 74 Ti -0.00039 -0.03549 -0.12246 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ru 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 3.197850 0.005742 20.153546 ( 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 -0.000623 -0.043989 23.381356 ( 0.0000, 0.0000, 0.0000) 9 O 3.197976 -0.052867 22.774806 ( 0.0000, 0.0000, 0.0000) 10 O 1.250966 1.539871 21.427358 ( 0.0000, 0.0000, 0.0000) 11 O 5.143502 1.540133 21.428467 ( 0.0000, 0.0000, 0.0000) 12 O 0.000010 0.015679 25.756946 ( 0.0000, 0.0000, 0.0000) 13 O 4.430107 1.564345 24.600157 ( 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 3.197430 3.099138 20.196617 ( 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 -0.000435 3.137497 23.362308 ( 0.0000, 0.0000, 0.0000) 23 O 3.196885 3.117873 22.707821 ( 0.0000, 0.0000, 0.0000) 24 O 1.262671 4.680763 21.413195 ( 0.0000, 0.0000, 0.0000) 25 O 5.132040 4.680553 21.413769 ( 0.0000, 0.0000, 0.0000) 26 O -0.000267 3.090580 25.917757 ( 0.0000, 0.0000, 0.0000) 27 O 4.416094 4.675533 24.747434 ( 0.0000, 0.0000, 0.0000) 28 O 1.978006 4.676339 24.744307 ( 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 3.197618 6.217624 20.137992 ( 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 -0.000430 6.239242 23.383911 ( 0.0000, 0.0000, 0.0000) 38 O 3.197881 6.265902 22.759154 ( 0.0000, 0.0000, 0.0000) 39 O 1.226433 7.778244 21.407484 ( 0.0000, 0.0000, 0.0000) 40 O 5.168625 7.778245 21.407860 ( 0.0000, 0.0000, 0.0000) 41 O -0.000272 6.192932 25.783064 ( 0.0000, 0.0000, 0.0000) 42 O 4.411826 7.739000 24.766771 ( 0.0000, 0.0000, 0.0000) 43 O 1.982843 7.739966 24.766348 ( 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 -0.000372 0.006668 21.431019 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197279 1.528703 21.438954 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197134 0.000096 24.865045 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000302 1.601038 24.698349 ( 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 -0.000392 3.115572 21.422102 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197270 4.686145 21.427237 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196926 3.116229 24.852828 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000368 4.612610 24.722711 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000308 6.209782 21.429924 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000324 7.761248 24.709922 ( 0.0000, 0.0000, 0.0000) 69 O 3.193780 6.186801 26.743963 ( 0.0000, 0.0000, 0.0000) 70 O 3.190585 2.976266 26.547312 ( 0.0000, 0.0000, 0.0000) 71 O 3.197857 0.133895 26.555987 ( 0.0000, 0.0000, 0.0000) 72 O 1.964476 1.563473 24.599045 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196922 6.207870 25.058539 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197586 7.726482 21.615824 ( 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 19:20:22 -2.45 +inf -537.499149 3 1 iter: 2 19:21:18 -1.25 -2.03 -659.403822 34 1 iter: 3 19:22:15 -1.55 -1.13 -539.079537 36 1 iter: 4 19:23:11 -2.01 -2.01 -536.931422 3 1 iter: 5 19:24:07 -2.48 -2.42 -536.763719 3 1 iter: 6 19:25:03 -2.75 -2.49 -536.555389 3 1 iter: 7 19:26:00 -2.95 -3.03 -536.509182 3 1 iter: 8 19:26:57 -3.56 -2.76 -536.532500 3 1 iter: 9 19:27:53 -3.80 -3.13 -536.505688 3 1 iter: 10 19:28:49 -4.11 -3.28 -536.513740 2 1 iter: 11 19:29:45 -4.43 -3.40 -536.514555 2 1 iter: 12 19:30:42 -4.65 -3.41 -536.518973 2 1 iter: 13 19:31:38 -4.82 -3.31 -536.515484 2 1 iter: 14 19:32:34 -5.00 -3.48 -536.509752 3 1 iter: 15 19:33:30 -5.12 -3.65 -536.504197 2 1 iter: 16 19:34:26 -5.51 -3.43 -536.509742 2 1 iter: 17 19:35:22 -5.79 -3.98 -536.508896 2 1 iter: 18 19:36:19 -5.99 -4.17 -536.508057 2 1 iter: 19 19:37:15 -6.33 -4.24 -536.508401 2 1 iter: 20 19:38:11 -6.54 -4.30 -536.508912 2 1 iter: 21 19:39:07 -6.65 -4.13 -536.508049 2 1 iter: 22 19:40:03 -6.73 -4.36 -536.508274 2 1 iter: 23 19:41:00 -6.99 -4.35 -536.508774 2 1 iter: 24 19:41:56 -7.19 -4.66 -536.508196 2 1 iter: 25 19:42:52 -7.45 -4.53 -536.508565 2 1 Converged after 25 iterations. Dipole moment: (-60.032423, -49.197505, -0.362342) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +401.065127 Potential: -570.905428 External: +0.000000 XC: -390.019084 Entropy (-ST): -1.864039 Local: +24.282839 -------------------------- Free energy: -537.440585 Extrapolated: -536.508565 Dipole-layer corrected work functions: 5.686296, 6.785611 eV Fermi level: -6.23595 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.28617 0.41531 0 342 -6.27262 0.39377 0 343 -6.20656 0.28470 0 344 -6.14959 0.19771 1 341 -6.30067 0.43758 1 342 -6.25358 0.36264 1 343 -6.23940 0.33907 1 344 -6.21176 0.29320 No gap Forces in eV/Ang: 0 O -0.00002 -0.00667 -0.31887 1 O -0.00015 0.06260 0.52572 2 O -0.45751 -0.00287 -0.66247 3 O 0.45750 -0.00284 -0.66253 4 O -0.00216 0.07180 0.00740 5 O -0.00148 0.03910 0.39630 6 O -0.06117 0.01088 -0.06615 7 O 0.06120 0.01035 -0.06627 8 O -0.00068 0.01544 -0.03059 9 O -0.00129 0.05734 -0.07221 10 O -0.06355 0.02456 0.00057 11 O 0.06850 0.02268 -0.00811 12 O -0.00227 0.07477 0.11839 13 O -0.02170 -0.01174 0.01265 14 O -0.00004 0.00044 -0.35272 15 O 0.00021 0.00664 0.48008 16 O -0.45983 0.00157 -0.66252 17 O 0.45984 0.00151 -0.66257 18 O 0.00126 0.07066 -0.05277 19 O -0.00152 -0.00006 0.40518 20 O -0.07531 -0.01448 -0.04359 21 O 0.07526 -0.01427 -0.04411 22 O 0.00150 -0.01110 0.00170 23 O 0.00098 0.02164 0.02766 24 O -0.08428 -0.01707 0.01343 25 O 0.08527 -0.01236 0.00892 26 O -0.00160 -0.01899 -0.01205 27 O 0.00554 -0.12904 -0.17666 28 O -0.01734 -0.12688 -0.19448 29 O -0.00001 0.01093 -0.31412 30 O -0.00006 -0.05372 0.51126 31 O -0.45066 0.00041 -0.65776 32 O 0.45064 0.00041 -0.65777 33 O 0.00022 0.04693 0.20396 34 O -0.00120 -0.01063 0.41117 35 O 0.01380 0.00240 -0.09499 36 O -0.01382 0.00265 -0.09486 37 O 0.00141 0.01370 -0.03594 38 O -0.00139 -0.27111 0.22696 39 O 0.07203 -0.02698 0.03637 40 O -0.07215 -0.02791 0.02949 41 O 0.00095 0.01097 0.00704 42 O -0.03001 0.15742 -0.05567 43 O 0.02682 0.15126 -0.05766 44 O 0.00000 0.03847 1.41479 45 O 0.00013 -0.00081 1.42147 46 O 0.00003 -0.03822 1.41730 47 Ru -0.00004 0.00144 1.62700 48 Ru -0.00012 -0.05120 -2.37852 49 Ru 0.00045 0.01690 0.58560 50 Ru 0.00040 -0.02895 -0.32881 51 Ru 0.00032 -0.03692 -0.01722 52 Ru 0.00037 -0.02825 0.00204 53 Ru 0.00004 0.21181 0.01541 54 Ru 0.00047 -0.03804 -0.13989 55 Ru -0.00003 0.00057 1.64782 56 Ru -0.00021 0.05630 -2.38245 57 Ru -0.00050 -0.04304 0.41930 58 Ru 0.00029 0.02484 -0.34915 59 Ru 0.00069 0.01201 -0.02185 60 Ru 0.00039 -0.07591 0.13009 61 Ru 0.00140 -0.24732 -0.10962 62 Ru -0.00229 0.05777 0.03103 63 Ru -0.00001 -0.00014 1.62591 64 Ru 0.00009 -0.00949 -2.45307 65 Ru 0.00020 0.00760 0.23106 66 Ru 0.00023 0.00208 -0.29745 67 Ru 0.00056 0.03794 0.00924 68 Ru -0.00159 -0.01942 -0.01500 69 O 0.01532 -0.03016 0.13891 70 O 0.00161 0.07804 0.00669 71 O 0.00078 -0.05133 0.17149 72 O 0.02045 -0.01919 0.00969 73 Ru 0.00005 0.04515 -0.38508 74 Ti -0.00041 0.00400 -0.16862 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ru 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 3.197837 0.008419 20.154832 ( 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 -0.000827 -0.043986 23.380361 ( 0.0000, 0.0000, 0.0000) 9 O 3.198065 -0.054582 22.771132 ( 0.0000, 0.0000, 0.0000) 10 O 1.246861 1.540715 21.427854 ( 0.0000, 0.0000, 0.0000) 11 O 5.147929 1.540995 21.428649 ( 0.0000, 0.0000, 0.0000) 12 O 0.000060 0.015518 25.757741 ( 0.0000, 0.0000, 0.0000) 13 O 4.429598 1.563685 24.600560 ( 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 3.197579 3.103110 20.195486 ( 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 -0.000511 3.138365 23.363664 ( 0.0000, 0.0000, 0.0000) 23 O 3.197098 3.119585 22.704748 ( 0.0000, 0.0000, 0.0000) 24 O 1.259986 4.681698 21.413254 ( 0.0000, 0.0000, 0.0000) 25 O 5.134718 4.681727 21.413658 ( 0.0000, 0.0000, 0.0000) 26 O -0.000235 3.092050 25.912482 ( 0.0000, 0.0000, 0.0000) 27 O 4.423160 4.667574 24.740925 ( 0.0000, 0.0000, 0.0000) 28 O 1.970403 4.668457 24.736614 ( 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 3.197548 6.220998 20.152388 ( 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 -0.000478 6.238745 23.382599 ( 0.0000, 0.0000, 0.0000) 38 O 3.197699 6.258866 22.779367 ( 0.0000, 0.0000, 0.0000) 39 O 1.231946 7.776852 21.409672 ( 0.0000, 0.0000, 0.0000) 40 O 5.163055 7.776771 21.409767 ( 0.0000, 0.0000, 0.0000) 41 O 0.000025 6.193975 25.784270 ( 0.0000, 0.0000, 0.0000) 42 O 4.418126 7.750678 24.765515 ( 0.0000, 0.0000, 0.0000) 43 O 1.976444 7.751504 24.764825 ( 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 -0.000339 0.003176 21.429600 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197403 1.527337 21.437609 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197094 -0.000328 24.869699 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000443 1.599428 24.693664 ( 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 -0.000344 3.117567 21.422722 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197269 4.683608 21.436452 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196851 3.115601 24.848002 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000507 4.612666 24.724419 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000324 6.212572 21.428052 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000398 7.763820 24.711484 ( 0.0000, 0.0000, 0.0000) 69 O 3.194841 6.184963 26.734404 ( 0.0000, 0.0000, 0.0000) 70 O 3.190576 2.981923 26.543400 ( 0.0000, 0.0000, 0.0000) 71 O 3.197939 0.128649 26.562632 ( 0.0000, 0.0000, 0.0000) 72 O 1.964834 1.562530 24.599175 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196811 6.209643 25.038986 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197574 7.719444 21.623370 ( 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 19:45:00 -2.12 +inf -536.623453 3 1 iter: 2 19:45:56 -2.46 -2.65 -543.202244 3 1 iter: 3 19:46:52 -2.85 -1.64 -536.555113 3 1 iter: 4 19:47:48 -3.38 -2.91 -536.545747 3 1 iter: 5 19:48:45 -4.00 -3.08 -536.552899 3 1 iter: 6 19:49:41 -4.65 -2.96 -536.540135 3 1 iter: 7 19:50:37 -4.78 -3.21 -536.526596 2 1 iter: 8 19:51:34 -5.05 -3.28 -536.524421 2 1 iter: 9 19:52:30 -5.04 -3.33 -536.538043 2 1 iter: 10 19:53:26 -5.02 -3.25 -536.529279 3 1 iter: 11 19:54:22 -5.14 -3.49 -536.525646 3 1 iter: 12 19:55:18 -5.24 -3.43 -536.527272 3 1 iter: 13 19:56:14 -5.44 -3.77 -536.525951 2 1 iter: 14 19:57:11 -5.67 -3.98 -536.523523 2 1 iter: 15 19:58:07 -6.17 -3.72 -536.528468 2 1 iter: 16 19:59:03 -6.39 -3.88 -536.525717 2 1 iter: 17 20:00:00 -6.75 -4.13 -536.525413 2 1 iter: 18 20:00:56 -6.99 -4.05 -536.525889 2 1 iter: 19 20:01:52 -6.82 -4.23 -536.526563 2 1 iter: 20 20:02:48 -6.93 -4.27 -536.525467 2 1 iter: 21 20:03:44 -6.91 -4.26 -536.526050 2 1 iter: 22 20:04:40 -7.24 -4.36 -536.526077 2 1 iter: 23 20:05:37 -7.17 -4.49 -536.525747 2 1 iter: 24 20:06:33 -7.16 -4.54 -536.525831 2 1 iter: 25 20:07:29 -7.54 -4.69 -536.526331 2 1 Converged after 25 iterations. Dipole moment: (-60.025634, -48.956982, -0.370762) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +399.762059 Potential: -569.840056 External: +0.000000 XC: -389.826101 Entropy (-ST): -1.868323 Local: +24.311929 -------------------------- Free energy: -537.460492 Extrapolated: -536.526331 Dipole-layer corrected work functions: 5.685220, 6.810079 eV Fermi level: -6.24765 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29197 0.40601 0 342 -6.28306 0.39174 0 343 -6.22011 0.28772 0 344 -6.16007 0.19604 1 341 -6.31357 0.43939 1 342 -6.26675 0.36508 1 343 -6.25309 0.34241 1 344 -6.22390 0.29393 No gap Forces in eV/Ang: 0 O -0.00002 -0.00287 -0.31953 1 O -0.00015 0.06555 0.52644 2 O -0.45738 -0.00300 -0.66016 3 O 0.45738 -0.00297 -0.66022 4 O -0.00187 0.03104 -0.01926 5 O -0.00112 0.02179 0.40095 6 O -0.06095 0.01345 -0.06533 7 O 0.06103 0.01306 -0.06540 8 O -0.00045 0.00751 -0.03934 9 O -0.00050 0.09099 -0.04556 10 O 0.00509 0.01823 -0.00985 11 O -0.00326 0.01465 -0.01749 12 O -0.00275 0.11617 0.11299 13 O -0.00612 -0.02198 0.00941 14 O -0.00005 -0.00172 -0.35059 15 O 0.00013 0.00700 0.48158 16 O -0.46055 0.00142 -0.65997 17 O 0.46054 0.00137 -0.66001 18 O -0.00037 0.01803 -0.01472 19 O -0.00124 0.00127 0.40521 20 O -0.07902 -0.00372 -0.03925 21 O 0.07897 -0.00366 -0.03964 22 O 0.00090 -0.03399 -0.03584 23 O 0.00058 -0.04352 0.06322 24 O -0.04268 -0.03122 0.04125 25 O 0.04462 -0.03211 0.03716 26 O -0.00113 -0.04863 -0.00099 27 O -0.14678 -0.00983 -0.17380 28 O 0.16848 -0.01167 -0.14565 29 O -0.00001 0.00967 -0.31489 30 O -0.00004 -0.05160 0.52071 31 O -0.45066 0.00041 -0.65526 32 O 0.45065 0.00040 -0.65525 33 O 0.00123 0.01982 0.05053 34 O -0.00099 0.00469 0.40756 35 O 0.00757 -0.00557 -0.08920 36 O -0.00762 -0.00525 -0.08913 37 O 0.00080 0.04070 -0.02315 38 O -0.00008 -0.22694 0.14509 39 O -0.00598 0.00088 0.00541 40 O 0.00744 0.00132 0.00280 41 O -0.00186 0.01549 -0.01614 42 O -0.18493 -0.01702 -0.05187 43 O 0.18009 -0.01517 -0.05165 44 O -0.00000 0.03455 1.41680 45 O 0.00014 0.00055 1.42237 46 O 0.00000 -0.03838 1.41875 47 Ru -0.00003 0.00307 1.63102 48 Ru -0.00012 -0.05047 -2.37373 49 Ru 0.00044 0.01415 0.61882 50 Ru 0.00022 -0.02361 -0.32868 51 Ru 0.00071 0.02182 0.00478 52 Ru 0.00087 -0.02621 -0.01209 53 Ru -0.00062 0.29502 0.08197 54 Ru 0.00177 -0.04554 -0.09599 55 Ru -0.00003 -0.00063 1.65025 56 Ru -0.00018 0.05141 -2.37365 57 Ru -0.00018 -0.02750 0.42185 58 Ru 0.00021 0.01799 -0.34930 59 Ru 0.00110 -0.01354 -0.02964 60 Ru 0.00053 0.01663 0.06715 61 Ru -0.00110 -0.26338 -0.03175 62 Ru -0.00385 0.07109 0.00236 63 Ru -0.00001 -0.00035 1.63000 64 Ru 0.00010 -0.00848 -2.44425 65 Ru 0.00019 0.01454 0.34273 66 Ru 0.00019 0.00325 -0.30846 67 Ru 0.00132 -0.01392 0.03284 68 Ru -0.00135 -0.03045 -0.02728 69 O 0.00197 -0.00063 -0.20212 70 O 0.00850 0.06583 -0.01278 71 O 0.00038 -0.03488 0.07012 72 O 0.00575 -0.02655 0.00898 73 Ru 0.00010 -0.00531 -0.08295 74 Ti -0.00038 -0.00497 -0.17282 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ru 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 3.197796 0.009940 20.155068 ( 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 -0.000909 -0.043825 23.379319 ( 0.0000, 0.0000, 0.0000) 9 O 3.198081 -0.053610 22.768696 ( 0.0000, 0.0000, 0.0000) 10 O 1.245242 1.541426 21.427876 ( 0.0000, 0.0000, 0.0000) 11 O 5.149701 1.541653 21.428414 ( 0.0000, 0.0000, 0.0000) 12 O 0.000026 0.017477 25.760043 ( 0.0000, 0.0000, 0.0000) 13 O 4.429284 1.563048 24.600862 ( 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 3.197632 3.105076 20.194625 ( 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 -0.000519 3.138106 23.363592 ( 0.0000, 0.0000, 0.0000) 23 O 3.197188 3.119505 22.704613 ( 0.0000, 0.0000, 0.0000) 24 O 1.258052 4.681479 21.413959 ( 0.0000, 0.0000, 0.0000) 25 O 5.136682 4.681590 21.414221 ( 0.0000, 0.0000, 0.0000) 26 O -0.000247 3.091764 25.910381 ( 0.0000, 0.0000, 0.0000) 27 O 4.423649 4.664002 24.735234 ( 0.0000, 0.0000, 0.0000) 28 O 1.970160 4.664892 24.731003 ( 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 3.197548 6.222744 20.159448 ( 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 -0.000478 6.239260 23.381669 ( 0.0000, 0.0000, 0.0000) 38 O 3.197626 6.252028 22.789232 ( 0.0000, 0.0000, 0.0000) 39 O 1.234154 7.776306 21.410702 ( 0.0000, 0.0000, 0.0000) 40 O 5.160850 7.776198 21.410640 ( 0.0000, 0.0000, 0.0000) 41 O 0.000105 6.194646 25.784446 ( 0.0000, 0.0000, 0.0000) 42 O 4.417848 7.755499 24.763958 ( 0.0000, 0.0000, 0.0000) 43 O 1.976614 7.756302 24.763158 ( 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 -0.000313 0.002008 21.429060 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197465 1.526442 21.436987 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197066 0.004174 24.873008 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000468 1.597993 24.690097 ( 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 -0.000306 3.118149 21.422429 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197277 4.682686 21.441623 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196802 3.111123 24.845405 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000629 4.613722 24.725274 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000307 6.213601 21.427879 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000453 7.764518 24.711752 ( 0.0000, 0.0000, 0.0000) 69 O 3.195284 6.184216 26.728169 ( 0.0000, 0.0000, 0.0000) 70 O 3.190718 2.985277 26.541764 ( 0.0000, 0.0000, 0.0000) 71 O 3.197977 0.125960 26.566699 ( 0.0000, 0.0000, 0.0000) 72 O 1.965088 1.561691 24.599364 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196759 6.210269 25.029212 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197562 7.716542 21.623095 ( 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 20:09:37 -2.63 +inf -536.706096 2 1 iter: 2 20:10:33 -1.98 -2.37 -566.402789 3 1 iter: 3 20:11:30 -2.17 -1.40 -536.733948 4 1 iter: 4 20:12:26 -2.94 -2.53 -536.650116 3 1 iter: 5 20:13:22 -3.38 -2.66 -536.563521 2 1 iter: 6 20:14:18 -3.85 -3.11 -536.548768 3 1 iter: 7 20:15:15 -4.10 -3.25 -536.531479 2 1 iter: 8 20:16:11 -4.87 -3.33 -536.542863 2 1 iter: 9 20:17:07 -4.87 -3.42 -536.531224 2 1 iter: 10 20:18:03 -5.23 -3.35 -536.537321 2 1 iter: 11 20:19:00 -5.36 -3.80 -536.541314 2 1 iter: 12 20:19:56 -5.57 -3.47 -536.534491 2 1 iter: 13 20:20:52 -5.86 -3.72 -536.534634 2 1 iter: 14 20:21:48 -5.87 -4.01 -536.535487 2 1 iter: 15 20:22:45 -6.22 -4.24 -536.535411 2 1 iter: 16 20:23:41 -6.67 -4.38 -536.535630 2 1 iter: 17 20:24:37 -6.79 -4.15 -536.536326 2 1 iter: 18 20:25:33 -7.10 -4.31 -536.535005 2 1 iter: 19 20:26:30 -7.43 -4.26 -536.535789 2 1 Converged after 19 iterations. Dipole moment: (-60.017939, -49.494904, -0.374273) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +399.029512 Potential: -569.234133 External: +0.000000 XC: -389.717319 Entropy (-ST): -1.871045 Local: +24.321674 -------------------------- Free energy: -537.471311 Extrapolated: -536.535789 Dipole-layer corrected work functions: 5.684966, 6.820479 eV Fermi level: -6.25272 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29499 0.40274 0 342 -6.28763 0.39092 0 343 -6.22684 0.29043 0 344 -6.16429 0.19486 1 341 -6.31850 0.43917 1 342 -6.27320 0.36734 1 343 -6.25969 0.34495 1 344 -6.22928 0.29445 No gap Forces in eV/Ang: 0 O -0.00002 -0.00152 -0.31684 1 O -0.00012 0.06703 0.52748 2 O -0.45744 -0.00266 -0.65937 3 O 0.45743 -0.00264 -0.65941 4 O -0.00141 0.01211 -0.02998 5 O -0.00069 0.01019 0.40335 6 O -0.06017 0.01521 -0.06603 7 O 0.06018 0.01502 -0.06592 8 O -0.00087 -0.00251 -0.02228 9 O 0.00019 0.07794 -0.04594 10 O 0.03471 0.01832 -0.01255 11 O -0.03451 0.01594 -0.01800 12 O -0.00229 0.09291 0.05806 13 O 0.00599 -0.02748 0.00250 14 O -0.00004 -0.00258 -0.34736 15 O 0.00011 0.00757 0.48157 16 O -0.46093 0.00116 -0.65903 17 O 0.46092 0.00112 -0.65906 18 O -0.00098 -0.00226 0.00878 19 O -0.00084 0.00058 0.39600 20 O -0.08192 0.00438 -0.03147 21 O 0.08187 0.00441 -0.03173 22 O 0.00079 -0.03181 -0.03884 23 O 0.00080 -0.07115 0.05467 24 O -0.01054 -0.02548 0.04893 25 O 0.01247 -0.02794 0.04580 26 O -0.00008 -0.03958 -0.02898 27 O -0.15588 -0.00275 -0.11600 28 O 0.16939 0.00058 -0.07083 29 O -0.00001 0.00876 -0.31295 30 O -0.00004 -0.05039 0.52484 31 O -0.45092 0.00014 -0.65443 32 O 0.45091 0.00013 -0.65442 33 O 0.00055 0.01005 -0.03841 34 O -0.00062 0.01418 0.41282 35 O 0.00346 -0.01000 -0.07958 36 O -0.00358 -0.00965 -0.07948 37 O 0.00013 0.04807 -0.00062 38 O 0.00093 -0.10255 0.07029 39 O -0.02633 0.00785 0.00005 40 O 0.02802 0.00824 -0.00026 41 O -0.00177 0.01657 -0.03365 42 O -0.17142 -0.01044 -0.04024 43 O 0.16742 -0.01028 -0.03655 44 O -0.00001 0.03228 1.41213 45 O 0.00014 0.00167 1.41773 46 O -0.00001 -0.03834 1.41370 47 Ru -0.00002 0.00419 1.63538 48 Ru -0.00012 -0.04949 -2.37322 49 Ru 0.00036 0.01210 0.62115 50 Ru 0.00022 -0.02140 -0.33219 51 Ru 0.00087 0.02972 0.00887 52 Ru 0.00101 0.00112 -0.00948 53 Ru -0.00012 0.18242 0.07063 54 Ru 0.00110 -0.03670 -0.04332 55 Ru -0.00003 -0.00097 1.65411 56 Ru -0.00016 0.04925 -2.37142 57 Ru -0.00016 -0.01884 0.42370 58 Ru 0.00024 0.01764 -0.35032 59 Ru 0.00097 -0.02984 -0.03002 60 Ru 0.00085 0.05030 0.01804 61 Ru 0.00072 -0.13568 0.02095 62 Ru 0.00110 0.03870 -0.01139 63 Ru -0.00000 -0.00101 1.63418 64 Ru 0.00010 -0.00901 -2.44240 65 Ru 0.00017 0.01293 0.39873 66 Ru 0.00022 0.00290 -0.30950 67 Ru 0.00131 -0.02131 0.02634 68 Ru -0.00158 0.00206 -0.01120 69 O -0.00400 -0.00346 -0.30405 70 O 0.00736 0.06047 -0.01886 71 O -0.00014 -0.01897 0.05802 72 O -0.00591 -0.02857 0.00398 73 Ru 0.00227 -0.02732 0.04841 74 Ti 0.00018 -0.06325 -0.10408 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO 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 3.197740 0.011800 20.154586 ( 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 -0.001063 -0.043848 23.377798 ( 0.0000, 0.0000, 0.0000) 9 O 3.198146 -0.051720 22.765313 ( 0.0000, 0.0000, 0.0000) 10 O 1.244256 1.542527 21.427693 ( 0.0000, 0.0000, 0.0000) 11 O 5.150871 1.542672 21.427868 ( 0.0000, 0.0000, 0.0000) 12 O -0.000022 0.020943 25.762953 ( 0.0000, 0.0000, 0.0000) 13 O 4.429018 1.561765 24.601268 ( 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 3.197678 3.107123 20.194335 ( 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 -0.000542 3.137355 23.362876 ( 0.0000, 0.0000, 0.0000) 23 O 3.197334 3.117854 22.705011 ( 0.0000, 0.0000, 0.0000) 24 O 1.256266 4.681070 21.415743 ( 0.0000, 0.0000, 0.0000) 25 O 5.138528 4.681218 21.415811 ( 0.0000, 0.0000, 0.0000) 26 O -0.000230 3.090980 25.906860 ( 0.0000, 0.0000, 0.0000) 27 O 4.421287 4.660188 24.727501 ( 0.0000, 0.0000, 0.0000) 28 O 1.972933 4.661197 24.724304 ( 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 3.197537 6.224886 20.165713 ( 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 -0.000505 6.240761 23.380744 ( 0.0000, 0.0000, 0.0000) 38 O 3.197533 6.244221 22.803845 ( 0.0000, 0.0000, 0.0000) 39 O 1.236007 7.775867 21.411872 ( 0.0000, 0.0000, 0.0000) 40 O 5.159030 7.775732 21.411657 ( 0.0000, 0.0000, 0.0000) 41 O 0.000203 6.195810 25.784147 ( 0.0000, 0.0000, 0.0000) 42 O 4.414750 7.760882 24.761911 ( 0.0000, 0.0000, 0.0000) 43 O 1.979539 7.761650 24.761071 ( 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 -0.000263 0.001200 21.428690 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197577 1.525485 21.435714 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197029 0.011606 24.877538 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000506 1.595709 24.685737 ( 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 -0.000243 3.118261 21.421764 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197305 4.683159 21.447224 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196768 3.104825 24.842521 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000708 4.615848 24.725631 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000270 6.214341 21.427929 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000551 7.765357 24.711915 ( 0.0000, 0.0000, 0.0000) 69 O 3.195722 6.183146 26.714805 ( 0.0000, 0.0000, 0.0000) 70 O 3.190999 2.990559 26.539578 ( 0.0000, 0.0000, 0.0000) 71 O 3.198022 0.122260 26.572866 ( 0.0000, 0.0000, 0.0000) 72 O 1.965268 1.560203 24.599666 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196772 6.210371 25.016295 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197560 7.710538 21.623813 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:28:38 -2.38 +inf -536.625078 3 1 iter: 2 20:29:34 -2.82 -2.86 -538.149447 3 1 iter: 3 20:30:30 -3.01 -1.93 -537.239127 3 1 iter: 4 20:31:27 -3.59 -2.21 -536.603307 3 1 iter: 5 20:32:23 -4.43 -2.95 -536.573424 3 1 iter: 6 20:33:19 -4.55 -3.14 -536.551387 2 1 iter: 7 20:34:15 -4.87 -3.38 -536.541860 3 1 iter: 8 20:35:11 -5.54 -3.16 -536.545930 3 1 iter: 9 20:36:07 -5.10 -3.40 -536.571381 2 1 iter: 10 20:37:03 -5.37 -3.02 -536.549915 2 1 iter: 11 20:37:59 -5.42 -3.58 -536.554755 2 1 iter: 12 20:38:56 -5.41 -3.39 -536.556455 2 1 iter: 13 20:39:52 -5.34 -3.33 -536.540588 3 1 iter: 14 20:40:48 -5.60 -3.47 -536.547284 3 1 iter: 15 20:41:44 -6.37 -4.06 -536.546325 2 1 iter: 16 20:42:40 -6.37 -4.20 -536.546559 2 1 iter: 17 20:43:37 -6.65 -4.28 -536.545265 2 1 iter: 18 20:44:33 -7.08 -4.17 -536.546374 2 1 iter: 19 20:45:29 -7.35 -4.34 -536.546352 2 1 iter: 20 20:46:25 -6.87 -4.39 -536.545476 2 1 iter: 21 20:47:21 -7.05 -4.26 -536.545879 2 1 iter: 22 20:48:18 -7.27 -4.66 -536.545999 2 1 iter: 23 20:49:14 -7.73 -5.01 -536.545895 2 1 Converged after 23 iterations. Dipole moment: (-60.007573, -50.412467, -0.375417) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +398.949675 Potential: -569.192724 External: +0.000000 XC: -389.703537 Entropy (-ST): -1.872175 Local: +24.336780 -------------------------- Free energy: -537.481982 Extrapolated: -536.545895 Dipole-layer corrected work functions: 5.685770, 6.824752 eV Fermi level: -6.25526 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29514 0.39893 0 342 -6.28961 0.39003 0 343 -6.23129 0.29357 0 344 -6.16603 0.19375 1 341 -6.32065 0.43859 1 342 -6.27744 0.37015 1 343 -6.26400 0.34789 1 344 -6.23220 0.29507 No gap Forces in eV/Ang: 0 O -0.00001 -0.00119 -0.31946 1 O -0.00010 0.06860 0.52921 2 O -0.45703 -0.00264 -0.66083 3 O 0.45704 -0.00262 -0.66087 4 O -0.00078 -0.00767 -0.01862 5 O -0.00033 0.00611 0.40708 6 O -0.06003 0.01753 -0.06490 7 O 0.06005 0.01735 -0.06496 8 O -0.00080 -0.00534 -0.00276 9 O -0.00025 0.06156 -0.05840 10 O 0.04271 0.00970 -0.01791 11 O -0.04387 0.00872 -0.02115 12 O -0.00219 0.05271 0.01186 13 O 0.01410 -0.02245 -0.00515 14 O -0.00005 -0.00389 -0.34955 15 O 0.00009 0.00766 0.48141 16 O -0.46091 0.00127 -0.66037 17 O 0.46090 0.00124 -0.66039 18 O -0.00125 -0.00752 0.01439 19 O -0.00056 -0.00036 0.39027 20 O -0.08263 0.00764 -0.03060 21 O 0.08257 0.00759 -0.03081 22 O 0.00146 -0.02154 -0.03077 23 O 0.00041 -0.07513 0.05204 24 O 0.00104 -0.02074 0.05439 25 O 0.00012 -0.02369 0.05224 26 O 0.00006 -0.02146 -0.05389 27 O -0.09886 -0.00529 -0.05846 28 O 0.09944 -0.00454 -0.05152 29 O -0.00001 0.00868 -0.31543 30 O -0.00005 -0.04915 0.53512 31 O -0.45071 -0.00011 -0.65560 32 O 0.45072 -0.00013 -0.65558 33 O -0.00008 0.03346 -0.10771 34 O -0.00044 0.01506 0.42027 35 O 0.00054 -0.01364 -0.07808 36 O -0.00067 -0.01333 -0.07805 37 O 0.00048 0.04368 0.01757 38 O 0.00108 -0.00851 -0.01179 39 O -0.02043 0.01791 -0.00578 40 O 0.02234 0.01849 -0.00468 41 O -0.00300 0.02111 -0.04083 42 O -0.09824 0.00074 -0.03429 43 O 0.10015 -0.00216 -0.02923 44 O -0.00001 0.02944 1.41343 45 O 0.00014 0.00315 1.41881 46 O -0.00002 -0.03838 1.41464 47 Ru -0.00001 0.00411 1.63106 48 Ru -0.00013 -0.04974 -2.37241 49 Ru 0.00027 0.01104 0.62284 50 Ru 0.00005 -0.02086 -0.33330 51 Ru 0.00053 0.04975 0.00321 52 Ru 0.00027 -0.00465 0.00618 53 Ru -0.00001 -0.00688 0.08691 54 Ru -0.00048 -0.01179 -0.00091 55 Ru -0.00002 -0.00104 1.64922 56 Ru -0.00014 0.04732 -2.36965 57 Ru -0.00000 -0.01053 0.43411 58 Ru 0.00012 0.01737 -0.35138 59 Ru 0.00067 -0.02783 -0.02093 60 Ru 0.00123 0.01817 0.01618 61 Ru 0.00402 0.04402 0.02765 62 Ru 0.00414 -0.02886 -0.04255 63 Ru 0.00001 -0.00080 1.62993 64 Ru 0.00009 -0.00839 -2.44145 65 Ru 0.00022 0.01785 0.40129 66 Ru 0.00015 0.00395 -0.31575 67 Ru 0.00071 -0.03985 0.02534 68 Ru -0.00154 0.05534 0.01048 69 O -0.00728 -0.02205 -0.26839 70 O 0.00305 0.04536 0.00716 71 O -0.00048 -0.01339 0.01747 72 O -0.01240 -0.02078 -0.00215 73 Ru 0.00412 -0.02482 0.00222 74 Ti 0.00051 -0.05028 -0.08019 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O Oi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197681 0.013608 20.153917 ( 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 -0.001268 -0.044011 23.376212 ( 0.0000, 0.0000, 0.0000) 9 O 3.198229 -0.049185 22.760614 ( 0.0000, 0.0000, 0.0000) 10 O 1.243762 1.543759 21.427194 ( 0.0000, 0.0000, 0.0000) 11 O 5.151554 1.543814 21.426939 ( 0.0000, 0.0000, 0.0000) 12 O -0.000090 0.024991 25.765742 ( 0.0000, 0.0000, 0.0000) 13 O 4.428962 1.560066 24.601602 ( 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 3.197717 3.109319 20.194413 ( 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 -0.000554 3.136395 23.361795 ( 0.0000, 0.0000, 0.0000) 23 O 3.197513 3.114929 22.705965 ( 0.0000, 0.0000, 0.0000) 24 O 1.254509 4.680505 21.418598 ( 0.0000, 0.0000, 0.0000) 25 O 5.140356 4.680647 21.418432 ( 0.0000, 0.0000, 0.0000) 26 O -0.000199 3.090116 25.901613 ( 0.0000, 0.0000, 0.0000) 27 O 4.418054 4.655882 24.718684 ( 0.0000, 0.0000, 0.0000) 28 O 1.976473 4.656981 24.716182 ( 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 3.197511 6.228157 20.170485 ( 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 -0.000534 6.242973 23.380113 ( 0.0000, 0.0000, 0.0000) 38 O 3.197427 6.236579 22.820771 ( 0.0000, 0.0000, 0.0000) 39 O 1.237951 7.775739 21.413054 ( 0.0000, 0.0000, 0.0000) 40 O 5.157151 7.775584 21.412700 ( 0.0000, 0.0000, 0.0000) 41 O 0.000277 6.197538 25.783305 ( 0.0000, 0.0000, 0.0000) 42 O 4.410890 7.767058 24.759346 ( 0.0000, 0.0000, 0.0000) 43 O 1.983305 7.767720 24.758534 ( 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 -0.000203 0.001215 21.428252 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197709 1.524073 21.434339 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196982 0.017635 24.884114 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000586 1.593238 24.681264 ( 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 -0.000163 3.118141 21.420960 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197357 4.683645 21.453839 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196818 3.100548 24.839342 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000716 4.617222 24.724910 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000229 6.214364 21.428240 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000684 7.767635 24.712482 ( 0.0000, 0.0000, 0.0000) 69 O 3.196120 6.181333 26.695953 ( 0.0000, 0.0000, 0.0000) 70 O 3.191308 2.997212 26.537456 ( 0.0000, 0.0000, 0.0000) 71 O 3.198069 0.117674 26.579702 ( 0.0000, 0.0000, 0.0000) 72 O 1.965259 1.558330 24.599929 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196868 6.210230 24.999398 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197570 7.702784 21.624924 ( 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 20:51:22 -2.23 +inf -537.023367 3 1 iter: 2 20:52:18 -1.87 -2.34 -575.688745 37 1 iter: 3 20:53:15 -2.05 -1.38 -537.349868 4 1 iter: 4 20:54:11 -2.76 -2.20 -536.687362 4 1 iter: 5 20:55:07 -3.69 -2.74 -536.593577 3 1 iter: 6 20:56:03 -4.10 -3.03 -536.558656 3 1 iter: 7 20:57:00 -4.28 -3.10 -536.558765 3 1 iter: 8 20:57:56 -4.72 -2.93 -536.556418 3 1 iter: 9 20:58:52 -4.59 -3.08 -536.587916 2 1 iter: 10 20:59:48 -4.81 -2.94 -536.554393 3 1 iter: 11 21:00:44 -5.08 -3.53 -536.555770 3 1 iter: 12 21:01:41 -5.26 -3.44 -536.567605 3 1 iter: 13 21:02:37 -5.62 -3.21 -536.569447 2 1 iter: 14 21:03:33 -5.84 -3.15 -536.568835 2 1 iter: 15 21:04:29 -5.56 -3.18 -536.567397 3 1 iter: 16 21:05:26 -5.36 -3.19 -536.552486 3 1 iter: 17 21:06:22 -5.33 -3.62 -536.552126 3 1 iter: 18 21:07:18 -6.27 -3.84 -536.554329 2 1 iter: 19 21:08:14 -6.46 -3.78 -536.553347 2 1 iter: 20 21:09:11 -6.27 -3.87 -536.550129 2 1 iter: 21 21:10:10 -6.60 -3.85 -536.552572 2 1 iter: 22 21:11:10 -6.95 -4.18 -536.552440 2 1 iter: 23 21:12:09 -7.15 -4.21 -536.551992 2 1 iter: 24 21:13:05 -7.19 -4.38 -536.552169 2 1 iter: 25 21:14:02 -7.38 -4.42 -536.552220 2 1 iter: 26 21:14:59 -7.49 -4.40 -536.551305 2 1 Converged after 26 iterations. Dipole moment: (-59.993236, -51.345597, -0.375370) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +399.071100 Potential: -569.285152 External: +0.000000 XC: -389.758559 Entropy (-ST): -1.872267 Local: +24.357440 -------------------------- Free energy: -537.487438 Extrapolated: -536.551305 Dipole-layer corrected work functions: 5.686081, 6.824920 eV Fermi level: -6.25550 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29350 0.39591 0 342 -6.28925 0.38906 0 343 -6.23376 0.29725 0 344 -6.16565 0.19290 1 341 -6.32054 0.43807 1 342 -6.27934 0.37288 1 343 -6.26512 0.34936 1 344 -6.23284 0.29573 No gap Forces in eV/Ang: 0 O -0.00001 -0.00077 -0.31941 1 O -0.00007 0.07111 0.53275 2 O -0.45647 -0.00245 -0.66088 3 O 0.45648 -0.00243 -0.66091 4 O -0.00013 -0.03701 -0.01440 5 O 0.00022 0.00254 0.41007 6 O -0.05959 0.02061 -0.06607 7 O 0.05955 0.02055 -0.06613 8 O -0.00046 -0.00886 0.01463 9 O -0.00094 0.00881 -0.02300 10 O 0.05193 -0.00033 -0.02366 11 O -0.05469 0.00059 -0.02307 12 O -0.00180 -0.01128 -0.03094 13 O 0.02304 -0.00835 -0.00576 14 O -0.00004 -0.00562 -0.35010 15 O 0.00008 0.00703 0.48481 16 O -0.46062 0.00074 -0.66057 17 O 0.46061 0.00072 -0.66058 18 O -0.00160 -0.01656 0.02786 19 O -0.00006 -0.00081 0.38078 20 O -0.08411 0.01255 -0.02844 21 O 0.08404 0.01245 -0.02860 22 O 0.00232 -0.01133 -0.01775 23 O -0.00014 -0.08118 0.03404 24 O 0.03021 -0.00801 0.04275 25 O -0.02789 -0.01109 0.04369 26 O 0.00068 -0.00771 -0.04958 27 O 0.00290 0.00156 -0.05011 28 O -0.01498 -0.00134 -0.06027 29 O -0.00001 0.00872 -0.31517 30 O -0.00003 -0.04716 0.54162 31 O -0.45057 0.00004 -0.65577 32 O 0.45058 0.00002 -0.65574 33 O -0.00015 0.02186 -0.14341 34 O -0.00014 0.01388 0.43141 35 O -0.00172 -0.01639 -0.07697 36 O 0.00155 -0.01606 -0.07696 37 O 0.00079 0.03133 0.03772 38 O 0.00043 0.05645 -0.20122 39 O -0.02003 0.02436 -0.00564 40 O 0.02218 0.02523 -0.00361 41 O -0.00410 0.01736 -0.05822 42 O 0.02427 -0.02282 -0.03299 43 O -0.01567 -0.02642 -0.02589 44 O -0.00001 0.02765 1.40904 45 O 0.00014 0.00318 1.41496 46 O -0.00003 -0.03820 1.41153 47 Ru 0.00000 0.00532 1.63273 48 Ru -0.00015 -0.04976 -2.37269 49 Ru 0.00016 0.00733 0.62462 50 Ru -0.00005 -0.02028 -0.33950 51 Ru 0.00031 0.03085 -0.00662 52 Ru -0.00067 0.00945 0.01679 53 Ru -0.00005 -0.14475 0.04445 54 Ru -0.00029 0.01245 0.02602 55 Ru -0.00001 -0.00221 1.65069 56 Ru -0.00014 0.04395 -2.36910 57 Ru 0.00003 0.00055 0.44241 58 Ru 0.00008 0.01755 -0.35453 59 Ru 0.00034 -0.02787 -0.01655 60 Ru 0.00097 -0.00393 -0.02424 61 Ru 0.00382 0.14294 0.05069 62 Ru 0.00671 -0.05473 -0.06788 63 Ru 0.00001 -0.00074 1.63143 64 Ru 0.00009 -0.00707 -2.44114 65 Ru 0.00019 0.01899 0.41052 66 Ru 0.00013 0.00549 -0.31986 67 Ru 0.00047 -0.01406 0.02273 68 Ru -0.00014 0.08073 0.02244 69 O -0.00425 0.00876 -0.13057 70 O 0.00449 0.02483 0.02450 71 O -0.00134 0.00163 -0.01013 72 O -0.02005 -0.00400 -0.00162 73 Ru 0.00376 -0.00228 -0.06770 74 Ti 0.00084 -0.04554 -0.02589 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO 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 3.197663 0.012994 20.153574 ( 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 -0.001235 -0.044045 23.376441 ( 0.0000, 0.0000, 0.0000) 9 O 3.198180 -0.048165 22.760116 ( 0.0000, 0.0000, 0.0000) 10 O 1.244848 1.543832 21.426743 ( 0.0000, 0.0000, 0.0000) 11 O 5.150396 1.543884 21.426486 ( 0.0000, 0.0000, 0.0000) 12 O -0.000151 0.025470 25.765883 ( 0.0000, 0.0000, 0.0000) 13 O 4.429334 1.559915 24.601471 ( 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 3.197674 3.108874 20.194575 ( 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 -0.000489 3.135964 23.361250 ( 0.0000, 0.0000, 0.0000) 23 O 3.197479 3.113459 22.707231 ( 0.0000, 0.0000, 0.0000) 24 O 1.254742 4.680024 21.419371 ( 0.0000, 0.0000, 0.0000) 25 O 5.140168 4.680106 21.419205 ( 0.0000, 0.0000, 0.0000) 26 O -0.000211 3.089580 25.901545 ( 0.0000, 0.0000, 0.0000) 27 O 4.416929 4.656181 24.717746 ( 0.0000, 0.0000, 0.0000) 28 O 1.977514 4.657253 24.715293 ( 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 3.197526 6.228300 20.167528 ( 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 -0.000500 6.243676 23.380707 ( 0.0000, 0.0000, 0.0000) 38 O 3.197467 6.236766 22.815100 ( 0.0000, 0.0000, 0.0000) 39 O 1.237241 7.776189 21.412843 ( 0.0000, 0.0000, 0.0000) 40 O 5.157905 7.776054 21.412522 ( 0.0000, 0.0000, 0.0000) 41 O 0.000162 6.197707 25.782163 ( 0.0000, 0.0000, 0.0000) 42 O 4.410003 7.766119 24.758521 ( 0.0000, 0.0000, 0.0000) 43 O 1.984307 7.766717 24.757849 ( 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 -0.000201 0.002033 21.428249 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197678 1.524386 21.434969 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196989 0.016519 24.884558 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000562 1.593417 24.681592 ( 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 -0.000161 3.117415 21.420400 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197376 4.683510 21.453119 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196899 3.101673 24.840481 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000602 4.616395 24.723953 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000213 6.213920 21.428972 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000687 7.768649 24.712625 ( 0.0000, 0.0000, 0.0000) 69 O 3.195941 6.181538 26.695693 ( 0.0000, 0.0000, 0.0000) 70 O 3.191389 2.997133 26.538391 ( 0.0000, 0.0000, 0.0000) 71 O 3.198038 0.118284 26.579445 ( 0.0000, 0.0000, 0.0000) 72 O 1.964956 1.558239 24.599894 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196937 6.210033 25.000460 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197581 7.703220 21.621711 ( 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 21:17:07 -3.44 +inf -537.173927 3 1 iter: 2 21:18:03 -1.78 -2.25 -596.473808 35 1 iter: 3 21:19:00 -1.96 -1.32 -536.726763 36 1 iter: 4 21:19:56 -2.74 -2.53 -536.628675 3 1 iter: 5 21:20:52 -3.47 -2.76 -536.564045 3 1 iter: 6 21:21:49 -3.96 -3.12 -536.557082 3 1 iter: 7 21:22:45 -3.99 -3.15 -536.555533 3 1 iter: 8 21:23:41 -4.37 -3.39 -536.578164 2 1 iter: 9 21:24:37 -4.91 -3.10 -536.552578 3 1 iter: 10 21:25:34 -5.45 -3.58 -536.555173 2 1 iter: 11 21:26:30 -5.52 -3.97 -536.556376 2 1 iter: 12 21:27:26 -5.80 -3.78 -536.554567 2 1 iter: 13 21:28:22 -5.97 -4.12 -536.555774 2 1 iter: 14 21:29:19 -6.26 -4.08 -536.554888 2 1 iter: 15 21:30:15 -6.41 -4.45 -536.556010 2 1 iter: 16 21:31:11 -6.62 -4.07 -536.554169 2 1 iter: 17 21:32:07 -7.06 -4.44 -536.554232 2 1 iter: 18 21:33:03 -7.31 -4.44 -536.554664 2 1 iter: 19 21:34:00 -7.52 -4.86 -536.554745 2 1 Converged after 19 iterations. Dipole moment: (-59.996291, -51.408879, -0.374286) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +399.405360 Potential: -569.575558 External: +0.000000 XC: -389.798583 Entropy (-ST): -1.870371 Local: +24.349221 -------------------------- Free energy: -537.489930 Extrapolated: -536.554745 Dipole-layer corrected work functions: 5.685759, 6.821311 eV Fermi level: -6.25353 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29236 0.39724 0 342 -6.28743 0.38929 0 343 -6.23154 0.29682 0 344 -6.16398 0.19331 1 341 -6.31870 0.43825 1 342 -6.27736 0.37286 1 343 -6.26243 0.34815 1 344 -6.23075 0.29552 No gap Forces in eV/Ang: 0 O -0.00001 -0.00166 -0.31961 1 O -0.00007 0.07010 0.52911 2 O -0.45744 -0.00242 -0.66075 3 O 0.45745 -0.00239 -0.66078 4 O -0.00009 -0.02012 -0.01137 5 O 0.00026 0.00561 0.40892 6 O -0.05967 0.02031 -0.06595 7 O 0.05959 0.02020 -0.06607 8 O -0.00052 0.00037 0.01573 9 O -0.00085 0.00555 -0.03715 10 O 0.03324 -0.00232 -0.02256 11 O -0.03470 -0.00169 -0.02236 12 O -0.00143 -0.00759 -0.01459 13 O 0.00134 -0.01133 0.00431 14 O -0.00003 -0.00548 -0.35051 15 O 0.00010 0.00736 0.48102 16 O -0.46147 0.00091 -0.66039 17 O 0.46146 0.00089 -0.66039 18 O -0.00110 -0.00897 0.02151 19 O 0.00001 -0.00067 0.37920 20 O -0.08423 0.01071 -0.02764 21 O 0.08415 0.01064 -0.02778 22 O 0.00198 -0.01284 -0.01695 23 O 0.00031 -0.06750 0.02696 24 O 0.02089 -0.00090 0.03735 25 O -0.01897 -0.00288 0.03819 26 O 0.00052 -0.00069 -0.04231 27 O 0.02063 0.00279 -0.06509 28 O -0.02802 -0.00028 -0.07224 29 O -0.00000 0.00909 -0.31562 30 O -0.00004 -0.04704 0.53778 31 O -0.45131 -0.00017 -0.65560 32 O 0.45132 -0.00020 -0.65558 33 O 0.00016 0.02303 -0.08395 34 O -0.00011 0.00984 0.43472 35 O -0.00010 -0.01465 -0.07896 36 O -0.00006 -0.01439 -0.07897 37 O 0.00058 0.02880 0.02817 38 O 0.00081 0.05308 -0.12966 39 O -0.01683 0.01880 -0.00558 40 O 0.01827 0.01918 -0.00424 41 O -0.00329 0.01291 -0.05539 42 O 0.03856 -0.00495 -0.03841 43 O -0.03209 -0.00683 -0.03247 44 O -0.00001 0.02802 1.41500 45 O 0.00014 0.00340 1.42057 46 O -0.00002 -0.03851 1.41723 47 Ru 0.00000 0.00446 1.63196 48 Ru -0.00016 -0.04992 -2.37246 49 Ru 0.00012 0.00944 0.61874 50 Ru -0.00002 -0.02120 -0.34026 51 Ru 0.00005 0.01711 -0.00615 52 Ru -0.00086 -0.00199 0.01514 53 Ru 0.00027 -0.11544 0.00872 54 Ru 0.00039 0.01736 0.02442 55 Ru -0.00001 -0.00143 1.65012 56 Ru -0.00015 0.04541 -2.37079 57 Ru -0.00006 -0.00043 0.44590 58 Ru 0.00009 0.02071 -0.35246 59 Ru 0.00023 -0.01750 -0.00999 60 Ru 0.00075 -0.02565 -0.03448 61 Ru 0.00189 0.10006 0.04475 62 Ru 0.00391 -0.03490 -0.05401 63 Ru 0.00001 -0.00066 1.63071 64 Ru 0.00009 -0.00791 -2.44172 65 Ru 0.00018 0.01684 0.38348 66 Ru 0.00014 0.00360 -0.31627 67 Ru 0.00036 -0.00392 0.02047 68 Ru 0.00123 0.04245 0.01773 69 O -0.00344 0.00240 -0.10440 70 O 0.00691 0.03516 0.02386 71 O -0.00100 -0.00583 0.01751 72 O 0.00143 -0.00871 0.00759 73 Ru 0.00217 -0.00285 -0.10143 74 Ti 0.00078 -0.01606 -0.04170 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197555 0.011791 20.151818 ( 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 -0.001269 -0.044088 23.376685 ( 0.0000, 0.0000, 0.0000) 9 O 3.198032 -0.043140 22.753951 ( 0.0000, 0.0000, 0.0000) 10 O 1.248645 1.544817 21.424249 ( 0.0000, 0.0000, 0.0000) 11 O 5.146466 1.544820 21.423699 ( 0.0000, 0.0000, 0.0000) 12 O -0.000444 0.029369 25.768016 ( 0.0000, 0.0000, 0.0000) 13 O 4.430288 1.557945 24.601546 ( 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 3.197535 3.108865 20.195562 ( 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 -0.000219 3.133534 23.358323 ( 0.0000, 0.0000, 0.0000) 23 O 3.197498 3.104914 22.712627 ( 0.0000, 0.0000, 0.0000) 24 O 1.254692 4.678153 21.424752 ( 0.0000, 0.0000, 0.0000) 25 O 5.140476 4.678003 21.424455 ( 0.0000, 0.0000, 0.0000) 26 O -0.000224 3.087360 25.896649 ( 0.0000, 0.0000, 0.0000) 27 O 4.412853 4.653922 24.706037 ( 0.0000, 0.0000, 0.0000) 28 O 1.981325 4.654860 24.703999 ( 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 3.197575 6.231676 20.160221 ( 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 -0.000384 6.248211 23.382982 ( 0.0000, 0.0000, 0.0000) 38 O 3.197561 6.233363 22.803652 ( 0.0000, 0.0000, 0.0000) 39 O 1.236011 7.778016 21.412878 ( 0.0000, 0.0000, 0.0000) 40 O 5.159352 7.777937 21.412589 ( 0.0000, 0.0000, 0.0000) 41 O -0.000257 6.199709 25.776073 ( 0.0000, 0.0000, 0.0000) 42 O 4.406758 7.767737 24.752614 ( 0.0000, 0.0000, 0.0000) 43 O 1.988046 7.768019 24.752585 ( 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 -0.000155 0.004707 21.427625 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197627 1.524385 21.436717 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196996 0.013361 24.890178 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000506 1.592999 24.680227 ( 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 -0.000096 3.114615 21.417762 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197488 4.681947 21.454273 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197217 3.105016 24.843562 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000151 4.613605 24.719060 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000123 6.212875 21.432136 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000718 7.774490 24.714083 ( 0.0000, 0.0000, 0.0000) 69 O 3.195580 6.181174 26.680023 ( 0.0000, 0.0000, 0.0000) 70 O 3.192129 3.002528 26.540615 ( 0.0000, 0.0000, 0.0000) 71 O 3.197938 0.116962 26.584168 ( 0.0000, 0.0000, 0.0000) 72 O 1.964277 1.556390 24.600321 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197251 6.209376 24.989332 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197645 7.699511 21.610038 ( 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 21:36:07 -2.32 +inf -536.990060 3 1 iter: 2 21:37:04 -1.86 -2.34 -578.707367 37 1 iter: 3 21:38:00 -2.03 -1.37 -536.821052 3 1 iter: 4 21:38:56 -2.80 -2.46 -536.660459 3 1 iter: 5 21:39:53 -3.63 -2.73 -536.585467 3 1 iter: 6 21:40:49 -4.17 -3.11 -536.564474 3 1 iter: 7 21:41:45 -4.47 -3.12 -536.561923 2 1 iter: 8 21:42:41 -4.78 -3.08 -536.562873 2 1 iter: 9 21:43:37 -4.91 -3.02 -536.565769 2 1 iter: 10 21:44:33 -4.90 -3.38 -536.572381 3 1 iter: 11 21:45:30 -5.31 -3.33 -536.561511 3 1 iter: 12 21:46:26 -5.21 -3.54 -536.571369 2 1 iter: 13 21:47:22 -5.55 -3.32 -536.570657 2 1 iter: 14 21:48:18 -5.39 -3.35 -536.560314 2 1 iter: 15 21:49:15 -5.29 -3.72 -536.567627 2 1 iter: 16 21:50:11 -5.69 -3.43 -536.561950 2 1 iter: 17 21:51:07 -5.92 -3.94 -536.560308 2 1 iter: 18 21:52:03 -6.42 -4.18 -536.560422 2 1 iter: 19 21:52:59 -6.65 -4.17 -536.560969 2 1 iter: 20 21:53:56 -7.11 -4.28 -536.560508 2 1 iter: 21 21:54:52 -7.23 -4.35 -536.560044 2 1 iter: 22 21:55:48 -7.31 -4.13 -536.561211 2 1 iter: 23 21:56:45 -7.30 -4.42 -536.561393 2 1 iter: 24 21:57:41 -7.33 -4.34 -536.560576 2 1 iter: 25 21:58:38 -7.55 -4.54 -536.560924 2 1 Converged after 25 iterations. Dipole moment: (-60.000118, -51.964975, -0.369469) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.536712 Potential: -570.514197 External: +0.000000 XC: -390.001416 Entropy (-ST): -1.866791 Local: +24.351372 -------------------------- Free energy: -537.494320 Extrapolated: -536.560924 Dipole-layer corrected work functions: 5.686051, 6.806989 eV Fermi level: -6.24652 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.28828 0.40194 0 342 -6.27974 0.38819 0 343 -6.22544 0.29832 0 344 -6.15725 0.19370 1 341 -6.31203 0.43878 1 342 -6.27111 0.37411 1 343 -6.25334 0.34470 1 344 -6.22339 0.29495 No gap Forces in eV/Ang: 0 O -0.00002 -0.00396 -0.31884 1 O -0.00002 0.06852 0.52990 2 O -0.45676 -0.00206 -0.66146 3 O 0.45678 -0.00204 -0.66148 4 O 0.00097 -0.00948 0.01210 5 O 0.00062 0.01459 0.40540 6 O -0.05983 0.02098 -0.06564 7 O 0.05963 0.02088 -0.06594 8 O 0.00045 0.02249 0.00135 9 O -0.00019 -0.08611 0.02661 10 O -0.02700 -0.02442 -0.01049 11 O 0.02934 -0.02226 -0.00734 12 O 0.00028 -0.05631 0.01102 13 O -0.05058 0.01040 0.03108 14 O -0.00002 -0.00629 -0.35192 15 O 0.00017 0.00749 0.48241 16 O -0.46066 0.00030 -0.66131 17 O 0.46066 0.00028 -0.66131 18 O 0.00087 -0.00691 0.00025 19 O 0.00029 -0.00184 0.36384 20 O -0.08327 0.00803 -0.02932 21 O 0.08317 0.00811 -0.02961 22 O -0.00013 -0.00975 -0.00352 23 O 0.00087 0.04479 -0.04840 24 O 0.01952 0.03095 -0.01450 25 O -0.01982 0.03364 -0.01182 26 O 0.00031 0.02754 0.01753 27 O 0.16377 0.03485 -0.01382 28 O -0.15419 0.03313 -0.00969 29 O 0.00000 0.01040 -0.31381 30 O -0.00004 -0.04341 0.53677 31 O -0.45150 -0.00008 -0.65661 32 O 0.45150 -0.00010 -0.65658 33 O 0.00055 -0.03420 0.08865 34 O 0.00006 -0.00338 0.45893 35 O 0.00158 -0.01050 -0.08369 36 O -0.00172 -0.01037 -0.08373 37 O 0.00006 -0.01556 -0.00489 38 O 0.00172 0.10051 0.01066 39 O -0.01547 0.00511 -0.01630 40 O 0.01382 0.00418 -0.01641 41 O 0.00021 -0.02446 -0.02432 42 O 0.12023 -0.00765 -0.01232 43 O -0.12752 -0.00390 -0.01508 44 O -0.00001 0.02890 1.41106 45 O 0.00014 0.00215 1.41758 46 O 0.00001 -0.03872 1.41457 47 Ru 0.00000 0.00389 1.63037 48 Ru -0.00020 -0.05065 -2.37527 49 Ru -0.00002 0.00878 0.59500 50 Ru 0.00000 -0.02527 -0.34949 51 Ru -0.00074 -0.03064 -0.01699 52 Ru -0.00139 -0.03023 0.00927 53 Ru 0.00274 -0.00608 -0.09674 54 Ru 0.00265 0.03227 0.00409 55 Ru -0.00000 -0.00140 1.64901 56 Ru -0.00017 0.04574 -2.37609 57 Ru -0.00032 -0.00051 0.45446 58 Ru 0.00009 0.03382 -0.35423 59 Ru -0.00019 0.02030 0.00762 60 Ru 0.00008 -0.07934 -0.07230 61 Ru -0.00444 -0.05776 -0.02730 62 Ru -0.00442 0.04342 -0.07397 63 Ru 0.00000 0.00010 1.62913 64 Ru 0.00007 -0.00793 -2.44386 65 Ru 0.00016 0.01362 0.30436 66 Ru 0.00014 -0.00190 -0.30973 67 Ru 0.00051 0.04162 0.01840 68 Ru 0.00552 -0.06433 -0.02234 69 O -0.00073 -0.04404 0.09112 70 O 0.01719 0.04440 0.05525 71 O 0.00005 -0.00612 0.00294 72 O 0.05003 0.00982 0.03266 73 Ru -0.00291 0.00699 -0.25933 74 Ti 0.00048 0.08533 -0.06927 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197597 0.011578 20.152126 ( 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 -0.001294 -0.043991 23.376789 ( 0.0000, 0.0000, 0.0000) 9 O 3.198078 -0.045453 22.755243 ( 0.0000, 0.0000, 0.0000) 10 O 1.248109 1.544282 21.424377 ( 0.0000, 0.0000, 0.0000) 11 O 5.147044 1.544334 21.423928 ( 0.0000, 0.0000, 0.0000) 12 O -0.000381 0.027588 25.767040 ( 0.0000, 0.0000, 0.0000) 13 O 4.429731 1.558297 24.601881 ( 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 3.197564 3.108655 20.195976 ( 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 -0.000269 3.133878 23.358738 ( 0.0000, 0.0000, 0.0000) 23 O 3.197528 3.106144 22.711040 ( 0.0000, 0.0000, 0.0000) 24 O 1.255482 4.679008 21.424059 ( 0.0000, 0.0000, 0.0000) 25 O 5.139655 4.678897 21.423837 ( 0.0000, 0.0000, 0.0000) 26 O -0.000192 3.088250 25.896744 ( 0.0000, 0.0000, 0.0000) 27 O 4.415851 4.654839 24.707588 ( 0.0000, 0.0000, 0.0000) 28 O 1.978322 4.655731 24.705342 ( 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 3.197558 6.231013 20.161212 ( 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 -0.000415 6.247460 23.382900 ( 0.0000, 0.0000, 0.0000) 38 O 3.197550 6.236285 22.805960 ( 0.0000, 0.0000, 0.0000) 39 O 1.235948 7.777982 21.412642 ( 0.0000, 0.0000, 0.0000) 40 O 5.159373 7.777887 21.412373 ( 0.0000, 0.0000, 0.0000) 41 O -0.000187 6.199338 25.776430 ( 0.0000, 0.0000, 0.0000) 42 O 4.409367 7.767140 24.753455 ( 0.0000, 0.0000, 0.0000) 43 O 1.985357 7.767505 24.753339 ( 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 -0.000166 0.004111 21.427486 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197630 1.523959 21.436338 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197019 0.011975 24.888718 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000506 1.593572 24.680949 ( 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 -0.000103 3.115229 21.418377 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197476 4.681529 21.452956 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197127 3.105748 24.843172 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000229 4.614171 24.718304 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000134 6.213391 21.431777 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000648 7.773498 24.713874 ( 0.0000, 0.0000, 0.0000) 69 O 3.195654 6.180814 26.680244 ( 0.0000, 0.0000, 0.0000) 70 O 3.192241 3.002671 26.540600 ( 0.0000, 0.0000, 0.0000) 71 O 3.197950 0.116735 26.583190 ( 0.0000, 0.0000, 0.0000) 72 O 1.964793 1.556768 24.600632 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197195 6.209558 24.986966 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197649 7.699908 21.613103 ( 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 22:00:46 -3.53 +inf -536.561668 3 1 iter: 2 22:01:43 -4.02 -3.17 -536.634905 3 1 iter: 3 22:02:39 -4.03 -2.60 -536.711387 3 1 iter: 4 22:03:35 -4.41 -2.61 -536.563858 3 1 iter: 5 22:04:32 -5.40 -3.45 -536.567360 3 1 iter: 6 22:05:28 -5.43 -3.66 -536.560278 2 1 iter: 7 22:06:24 -6.29 -3.69 -536.562962 2 1 iter: 8 22:07:20 -6.03 -3.95 -536.564880 2 1 iter: 9 22:08:16 -5.93 -4.06 -536.562545 2 1 iter: 10 22:09:12 -6.26 -4.02 -536.563634 2 1 iter: 11 22:10:08 -6.47 -4.09 -536.563349 2 1 iter: 12 22:11:04 -6.71 -4.17 -536.563344 2 1 iter: 13 22:12:00 -6.75 -4.54 -536.563652 1 1 iter: 14 22:12:57 -7.27 -4.69 -536.563783 2 1 iter: 15 22:13:53 -7.79 -4.66 -536.563021 2 1 Converged after 15 iterations. Dipole moment: (-60.001804, -51.504197, -0.371465) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.445202 Potential: -570.446678 External: +0.000000 XC: -389.982456 Entropy (-ST): -1.867780 Local: +24.354801 -------------------------- Free energy: -537.496910 Extrapolated: -536.563021 Dipole-layer corrected work functions: 5.686285, 6.813277 eV Fermi level: -6.24978 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29143 0.40177 0 342 -6.28262 0.38758 0 343 -6.22844 0.29790 0 344 -6.16026 0.19336 1 341 -6.31547 0.43904 1 342 -6.27364 0.37292 1 343 -6.25723 0.34575 1 344 -6.22665 0.29495 No gap Forces in eV/Ang: 0 O -0.00001 -0.00317 -0.31940 1 O -0.00004 0.06922 0.52890 2 O -0.45742 -0.00227 -0.66095 3 O 0.45744 -0.00225 -0.66096 4 O 0.00064 -0.01080 0.00667 5 O 0.00051 0.01337 0.40326 6 O -0.06041 0.02095 -0.06431 7 O 0.06027 0.02082 -0.06452 8 O 0.00075 0.02108 -0.00186 9 O -0.00035 -0.05095 0.01234 10 O -0.01980 -0.01897 -0.00964 11 O 0.02128 -0.01750 -0.00757 12 O 0.00032 -0.01961 0.01365 13 O -0.03061 0.00524 0.02793 14 O -0.00002 -0.00623 -0.35222 15 O 0.00014 0.00726 0.48283 16 O -0.46140 0.00043 -0.66077 17 O 0.46139 0.00042 -0.66077 18 O 0.00049 -0.00880 -0.00622 19 O 0.00021 0.00179 0.37063 20 O -0.08393 0.00800 -0.02814 21 O 0.08384 0.00802 -0.02843 22 O 0.00024 -0.01491 -0.01026 23 O 0.00063 0.02261 -0.02408 24 O 0.00251 0.02186 -0.00632 25 O -0.00247 0.02370 -0.00435 26 O 0.00047 0.01553 0.01254 27 O 0.07641 0.01343 -0.04214 28 O -0.07249 0.01366 -0.03538 29 O -0.00000 0.01037 -0.31455 30 O -0.00003 -0.04391 0.53509 31 O -0.45181 -0.00001 -0.65595 32 O 0.45182 -0.00002 -0.65593 33 O 0.00066 -0.02095 0.05828 34 O -0.00001 -0.00226 0.45218 35 O 0.00203 -0.01150 -0.08406 36 O -0.00216 -0.01131 -0.08410 37 O 0.00052 -0.00317 -0.01451 38 O 0.00143 0.06145 -0.00926 39 O -0.01513 0.00436 -0.01324 40 O 0.01394 0.00371 -0.01341 41 O -0.00007 -0.01716 -0.01931 42 O 0.05315 -0.00249 -0.01482 43 O -0.05829 -0.00002 -0.01707 44 O -0.00001 0.02931 1.41151 45 O 0.00013 0.00207 1.41811 46 O 0.00000 -0.03883 1.41515 47 Ru 0.00000 0.00410 1.63119 48 Ru -0.00017 -0.05077 -2.37664 49 Ru -0.00000 0.00773 0.60283 50 Ru -0.00002 -0.02443 -0.34756 51 Ru -0.00057 -0.01391 -0.01109 52 Ru -0.00080 -0.02857 0.02023 53 Ru 0.00210 0.02266 -0.06121 54 Ru 0.00178 0.01515 -0.00365 55 Ru -0.00000 -0.00159 1.64988 56 Ru -0.00016 0.04547 -2.37670 57 Ru -0.00028 -0.00100 0.45284 58 Ru 0.00008 0.03164 -0.35287 59 Ru -0.00001 0.01495 -0.00171 60 Ru 0.00019 -0.04217 -0.03598 61 Ru -0.00215 -0.05402 -0.01963 62 Ru -0.00305 0.03281 -0.06434 63 Ru 0.00000 0.00009 1.63006 64 Ru 0.00007 -0.00758 -2.44536 65 Ru 0.00015 0.01609 0.32437 66 Ru 0.00011 -0.00173 -0.31225 67 Ru 0.00056 0.01716 0.01875 68 Ru 0.00292 -0.04902 -0.03238 69 O -0.00148 -0.03982 -0.00764 70 O 0.01725 0.05251 0.04149 71 O -0.00033 -0.01378 -0.00979 72 O 0.03046 0.00470 0.03024 73 Ru -0.00197 -0.00106 -0.13491 74 Ti 0.00016 0.07849 -0.09799 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197619 0.010825 20.152099 ( 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 -0.001320 -0.043531 23.376800 ( 0.0000, 0.0000, 0.0000) 9 O 3.198079 -0.047295 22.754943 ( 0.0000, 0.0000, 0.0000) 10 O 1.248166 1.543723 21.423641 ( 0.0000, 0.0000, 0.0000) 11 O 5.147028 1.543838 21.423232 ( 0.0000, 0.0000, 0.0000) 12 O -0.000395 0.026701 25.766971 ( 0.0000, 0.0000, 0.0000) 13 O 4.428998 1.558163 24.602759 ( 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 3.197566 3.108389 20.196463 ( 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 -0.000240 3.133231 23.358120 ( 0.0000, 0.0000, 0.0000) 23 O 3.197583 3.105407 22.710443 ( 0.0000, 0.0000, 0.0000) 24 O 1.256134 4.679727 21.424804 ( 0.0000, 0.0000, 0.0000) 25 O 5.139046 4.679632 21.424645 ( 0.0000, 0.0000, 0.0000) 26 O -0.000152 3.088778 25.895440 ( 0.0000, 0.0000, 0.0000) 27 O 4.419059 4.654910 24.704630 ( 0.0000, 0.0000, 0.0000) 28 O 1.975087 4.655750 24.702473 ( 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 3.197564 6.231000 20.161724 ( 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 -0.000402 6.247959 23.383078 ( 0.0000, 0.0000, 0.0000) 38 O 3.197586 6.238920 22.805423 ( 0.0000, 0.0000, 0.0000) 39 O 1.235456 7.778504 21.412255 ( 0.0000, 0.0000, 0.0000) 40 O 5.159862 7.778396 21.412000 ( 0.0000, 0.0000, 0.0000) 41 O -0.000227 6.199258 25.774752 ( 0.0000, 0.0000, 0.0000) 42 O 4.411910 7.767437 24.752289 ( 0.0000, 0.0000, 0.0000) 43 O 1.982758 7.767830 24.752208 ( 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 -0.000173 0.003954 21.426895 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197613 1.522978 21.436847 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197083 0.010443 24.888276 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000465 1.594101 24.680885 ( 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 -0.000088 3.115365 21.418133 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197502 4.680037 21.451943 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197095 3.106254 24.843075 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000231 4.614548 24.714901 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000106 6.213954 21.432637 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000551 7.773523 24.713430 ( 0.0000, 0.0000, 0.0000) 69 O 3.195632 6.179445 26.674512 ( 0.0000, 0.0000, 0.0000) 70 O 3.192913 3.005690 26.541769 ( 0.0000, 0.0000, 0.0000) 71 O 3.197929 0.115620 26.583392 ( 0.0000, 0.0000, 0.0000) 72 O 1.965549 1.556676 24.601628 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197192 6.209542 24.978877 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197673 7.700313 21.611020 ( 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 22:16:01 -2.99 +inf -537.571212 3 1 iter: 2 22:16:57 -1.57 -2.15 -622.510008 35 1 iter: 3 22:17:54 -1.76 -1.25 -536.778056 32 1 iter: 4 22:18:50 -2.63 -2.49 -536.669189 3 1 iter: 5 22:19:46 -3.28 -2.63 -536.582104 3 1 iter: 6 22:20:42 -3.76 -2.87 -536.574560 3 1 iter: 7 22:21:39 -3.72 -2.99 -536.591846 3 1 iter: 8 22:22:35 -4.46 -3.07 -536.567146 2 1 iter: 9 22:23:32 -4.88 -3.81 -536.565432 2 1 iter: 10 22:24:28 -4.97 -3.65 -536.572501 2 1 iter: 11 22:25:24 -5.33 -3.57 -536.568420 2 1 iter: 12 22:26:21 -5.64 -3.74 -536.565960 2 1 iter: 13 22:27:17 -5.72 -3.77 -536.567563 2 1 iter: 14 22:28:14 -5.99 -4.04 -536.566776 2 1 iter: 15 22:29:10 -6.18 -4.28 -536.566939 2 1 iter: 16 22:30:07 -6.41 -4.24 -536.567425 2 1 iter: 17 22:31:04 -6.66 -4.32 -536.566325 2 1 iter: 18 22:32:00 -6.98 -4.51 -536.566212 2 1 iter: 19 22:32:56 -7.21 -4.45 -536.566808 2 1 iter: 20 22:33:52 -7.41 -4.53 -536.566102 2 1 Converged after 20 iterations. Dipole moment: (-60.007944, -51.131805, -0.374762) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.301131 Potential: -570.311963 External: +0.000000 XC: -389.983114 Entropy (-ST): -1.866949 Local: +24.361319 -------------------------- Free energy: -537.499576 Extrapolated: -536.566102 Dipole-layer corrected work functions: 5.686332, 6.823329 eV Fermi level: -6.25483 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29690 0.40244 0 342 -6.28728 0.38694 0 343 -6.23310 0.29726 0 344 -6.16522 0.19323 1 341 -6.32080 0.43945 1 342 -6.27853 0.37265 1 343 -6.26257 0.34623 1 344 -6.23176 0.29505 No gap Forces in eV/Ang: 0 O -0.00001 -0.00324 -0.32004 1 O -0.00004 0.06851 0.52818 2 O -0.45809 -0.00216 -0.66099 3 O 0.45810 -0.00213 -0.66100 4 O 0.00043 -0.01127 0.00748 5 O 0.00049 0.01239 0.39661 6 O -0.06163 0.02038 -0.06363 7 O 0.06152 0.02024 -0.06381 8 O 0.00124 0.02528 -0.01132 9 O -0.00039 -0.03229 0.01622 10 O -0.02064 -0.01220 -0.00305 11 O 0.02116 -0.01160 -0.00162 12 O 0.00048 0.00350 0.01292 13 O -0.01269 0.00383 0.02155 14 O -0.00002 -0.00583 -0.35256 15 O 0.00011 0.00769 0.48361 16 O -0.46216 0.00055 -0.66072 17 O 0.46215 0.00054 -0.66072 18 O 0.00049 -0.01657 -0.01316 19 O 0.00023 0.00618 0.36848 20 O -0.08549 0.00850 -0.02739 21 O 0.08539 0.00854 -0.02767 22 O 0.00019 -0.02412 -0.02166 23 O -0.00009 0.02004 -0.01534 24 O -0.01263 0.00938 -0.01335 25 O 0.01272 0.01092 -0.01211 26 O 0.00026 0.01752 0.01996 27 O -0.00168 0.00422 -0.04267 28 O 0.00633 0.00393 -0.03473 29 O -0.00000 0.01065 -0.31597 30 O -0.00001 -0.04327 0.53320 31 O -0.45254 -0.00026 -0.65591 32 O 0.45254 -0.00028 -0.65589 33 O 0.00069 -0.02637 0.03948 34 O 0.00005 -0.00238 0.45545 35 O 0.00133 -0.01224 -0.08560 36 O -0.00145 -0.01208 -0.08565 37 O 0.00074 0.00251 -0.02546 38 O 0.00109 0.02918 -0.02141 39 O -0.00997 -0.00151 -0.01014 40 O 0.00906 -0.00208 -0.01041 41 O -0.00009 -0.02286 -0.00411 42 O -0.00968 -0.00680 -0.02126 43 O 0.00577 -0.00473 -0.02502 44 O -0.00001 0.02882 1.41373 45 O 0.00010 0.00283 1.42027 46 O 0.00000 -0.03912 1.41720 47 Ru 0.00001 0.00377 1.63289 48 Ru -0.00013 -0.05087 -2.37760 49 Ru 0.00001 0.00986 0.59411 50 Ru -0.00003 -0.02363 -0.35054 51 Ru -0.00053 0.00047 -0.00270 52 Ru 0.00022 -0.01496 0.00378 53 Ru 0.00164 0.05331 -0.03482 54 Ru 0.00092 0.00426 0.00475 55 Ru 0.00000 -0.00100 1.65163 56 Ru -0.00013 0.04576 -2.37795 57 Ru -0.00023 -0.00041 0.45068 58 Ru 0.00009 0.03250 -0.35231 59 Ru -0.00003 0.01138 -0.00530 60 Ru 0.00035 -0.01697 -0.02542 61 Ru -0.00145 -0.07101 0.02493 62 Ru -0.00397 0.02897 -0.02470 63 Ru 0.00001 -0.00013 1.63206 64 Ru 0.00006 -0.00787 -2.44589 65 Ru 0.00008 0.01270 0.32161 66 Ru 0.00007 -0.00444 -0.31254 67 Ru 0.00017 0.00395 -0.00590 68 Ru 0.00096 -0.03843 -0.02679 69 O -0.00132 -0.03420 -0.07199 70 O 0.02004 0.06342 -0.00063 71 O -0.00031 -0.02388 -0.04189 72 O 0.01272 0.00407 0.02503 73 Ru -0.00128 -0.00432 -0.01129 74 Ti -0.00005 0.08763 -0.11545 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197624 0.009477 20.152077 ( 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 -0.001271 -0.042346 23.376701 ( 0.0000, 0.0000, 0.0000) 9 O 3.198008 -0.048909 22.754288 ( 0.0000, 0.0000, 0.0000) 10 O 1.248347 1.543008 21.422441 ( 0.0000, 0.0000, 0.0000) 11 O 5.146855 1.543196 21.422084 ( 0.0000, 0.0000, 0.0000) 12 O -0.000470 0.026421 25.767822 ( 0.0000, 0.0000, 0.0000) 13 O 4.428022 1.557971 24.604108 ( 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 3.197549 3.107552 20.196448 ( 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 -0.000140 3.131544 23.356483 ( 0.0000, 0.0000, 0.0000) 23 O 3.197601 3.104200 22.710528 ( 0.0000, 0.0000, 0.0000) 24 O 1.256361 4.680183 21.425806 ( 0.0000, 0.0000, 0.0000) 25 O 5.138904 4.680113 21.425723 ( 0.0000, 0.0000, 0.0000) 26 O -0.000134 3.089253 25.894743 ( 0.0000, 0.0000, 0.0000) 27 O 4.421914 4.654965 24.699436 ( 0.0000, 0.0000, 0.0000) 28 O 1.972363 4.655740 24.697711 ( 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 3.197609 6.230423 20.162006 ( 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 -0.000333 6.249091 23.383077 ( 0.0000, 0.0000, 0.0000) 38 O 3.197700 6.241769 22.799300 ( 0.0000, 0.0000, 0.0000) 39 O 1.234318 7.779278 21.411514 ( 0.0000, 0.0000, 0.0000) 40 O 5.161006 7.779153 21.411272 ( 0.0000, 0.0000, 0.0000) 41 O -0.000373 6.198647 25.771889 ( 0.0000, 0.0000, 0.0000) 42 O 4.413829 7.767490 24.749548 ( 0.0000, 0.0000, 0.0000) 43 O 1.980733 7.767908 24.749515 ( 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 -0.000191 0.004203 21.426125 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197564 1.521950 21.438098 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197205 0.009715 24.887139 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000361 1.594914 24.680897 ( 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 -0.000074 3.115199 21.417199 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197553 4.677352 21.449908 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197079 3.105119 24.844467 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000257 4.615001 24.710349 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000056 6.214613 21.434039 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000412 7.773326 24.712539 ( 0.0000, 0.0000, 0.0000) 69 O 3.195428 6.177241 26.668261 ( 0.0000, 0.0000, 0.0000) 70 O 3.194170 3.010257 26.543857 ( 0.0000, 0.0000, 0.0000) 71 O 3.197877 0.114518 26.582926 ( 0.0000, 0.0000, 0.0000) 72 O 1.966610 1.556545 24.603257 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197196 6.209313 24.970809 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197704 7.703709 21.601988 ( 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 22:36:00 -2.76 +inf -537.971780 3 1 iter: 2 22:36:56 -1.41 -2.07 -647.810187 35 1 iter: 3 22:37:53 -1.61 -1.18 -536.698470 37 1 iter: 4 22:38:49 -2.52 -2.60 -536.621730 3 1 iter: 5 22:39:45 -2.99 -2.67 -536.576740 3 1 iter: 6 22:40:42 -3.48 -3.03 -536.579530 3 1 iter: 7 22:41:38 -3.75 -3.20 -536.574317 2 1 iter: 8 22:42:34 -4.39 -3.49 -536.568355 2 1 iter: 9 22:43:30 -4.52 -2.97 -536.568045 3 1 iter: 10 22:44:26 -4.76 -3.44 -536.571458 2 1 iter: 11 22:45:23 -5.18 -3.80 -536.569758 2 1 iter: 12 22:46:19 -5.33 -3.77 -536.568717 2 1 iter: 13 22:47:15 -5.51 -3.93 -536.570391 2 1 iter: 14 22:48:11 -5.82 -4.10 -536.569905 2 1 iter: 15 22:49:08 -6.19 -4.11 -536.568502 2 1 iter: 16 22:50:04 -6.28 -3.98 -536.570309 2 1 iter: 17 22:51:00 -6.53 -4.22 -536.569572 2 1 iter: 18 22:51:56 -6.78 -4.48 -536.569488 2 1 iter: 19 22:52:52 -7.07 -4.51 -536.569586 2 1 iter: 20 22:53:49 -7.27 -4.56 -536.569751 2 1 iter: 21 22:54:45 -7.46 -4.52 -536.569088 2 1 Converged after 21 iterations. Dipole moment: (-60.017764, -50.902309, -0.377510) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.257817 Potential: -570.271633 External: +0.000000 XC: -389.991206 Entropy (-ST): -1.866426 Local: +24.369147 -------------------------- Free energy: -537.502301 Extrapolated: -536.569088 Dipole-layer corrected work functions: 5.686107, 6.831439 eV Fermi level: -6.25877 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30200 0.40427 0 342 -6.29089 0.38640 0 343 -6.23652 0.29640 0 344 -6.16876 0.19269 1 341 -6.32501 0.43986 1 342 -6.28266 0.37295 1 343 -6.26700 0.34704 1 344 -6.23583 0.29527 No gap Forces in eV/Ang: 0 O -0.00000 -0.00369 -0.31993 1 O -0.00002 0.06677 0.52763 2 O -0.45805 -0.00208 -0.66092 3 O 0.45805 -0.00212 -0.66092 4 O 0.00045 -0.00887 0.00928 5 O 0.00038 0.01204 0.38621 6 O -0.06293 0.01807 -0.06113 7 O 0.06283 0.01793 -0.06130 8 O 0.00144 0.02186 -0.01516 9 O -0.00010 -0.01561 0.02993 10 O -0.01426 -0.00407 0.00735 11 O 0.01378 -0.00463 0.00824 12 O 0.00113 0.00800 -0.01372 13 O 0.01740 0.00530 0.00381 14 O -0.00001 -0.00535 -0.35192 15 O 0.00008 0.00743 0.48366 16 O -0.46223 0.00040 -0.66066 17 O 0.46223 0.00036 -0.66065 18 O 0.00085 -0.02864 -0.01870 19 O 0.00016 0.01052 0.36045 20 O -0.08623 0.00880 -0.02594 21 O 0.08614 0.00890 -0.02621 22 O -0.00036 -0.02514 -0.02030 23 O -0.00084 0.02582 -0.01927 24 O -0.01745 -0.00072 -0.02887 25 O 0.01736 0.00026 -0.02851 26 O 0.00030 0.03138 0.01440 27 O -0.07780 -0.01106 -0.01719 28 O 0.08131 -0.01454 -0.01639 29 O -0.00001 0.01137 -0.31591 30 O -0.00001 -0.04162 0.53066 31 O -0.45290 -0.00011 -0.65579 32 O 0.45290 -0.00012 -0.65577 33 O 0.00031 -0.03642 0.00864 34 O 0.00015 -0.00286 0.46103 35 O -0.00110 -0.01298 -0.08367 36 O 0.00101 -0.01290 -0.08373 37 O 0.00045 -0.00175 -0.03441 38 O 0.00009 0.02162 0.00815 39 O -0.00022 -0.01020 -0.01108 40 O -0.00053 -0.01060 -0.01121 41 O 0.00045 -0.02731 0.02360 42 O -0.04867 -0.01104 -0.02824 43 O 0.04683 -0.00923 -0.03436 44 O -0.00002 0.02870 1.41714 45 O 0.00005 0.00274 1.42380 46 O 0.00001 -0.03860 1.42010 47 Ru -0.00000 0.00366 1.63426 48 Ru -0.00009 -0.05147 -2.37841 49 Ru -0.00002 0.01518 0.56853 50 Ru -0.00000 -0.02391 -0.35398 51 Ru -0.00035 0.01370 0.00552 52 Ru 0.00153 -0.00027 -0.00664 53 Ru 0.00071 0.03553 -0.01200 54 Ru -0.00092 -0.00522 0.02089 55 Ru -0.00002 -0.00117 1.65267 56 Ru -0.00010 0.04637 -2.37715 57 Ru -0.00018 -0.00399 0.44556 58 Ru 0.00010 0.03536 -0.35158 59 Ru 0.00005 0.00634 -0.00659 60 Ru 0.00040 0.02198 0.01505 61 Ru 0.00080 -0.02823 0.02901 62 Ru -0.00262 -0.00051 0.00836 63 Ru -0.00001 0.00014 1.63364 64 Ru 0.00003 -0.00751 -2.44430 65 Ru 0.00002 0.00838 0.30958 66 Ru 0.00003 -0.00831 -0.31099 67 Ru -0.00011 -0.01347 -0.03545 68 Ru -0.00229 -0.00112 -0.01799 69 O -0.00071 -0.02246 -0.12378 70 O 0.01723 0.05835 -0.02347 71 O 0.00000 -0.03837 -0.06820 72 O -0.01727 0.00810 0.00727 73 Ru -0.00011 -0.01157 0.05222 74 Ti -0.00046 0.07944 -0.09307 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197631 0.008240 20.152091 ( 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 -0.001217 -0.041037 23.376298 ( 0.0000, 0.0000, 0.0000) 9 O 3.197948 -0.050240 22.754031 ( 0.0000, 0.0000, 0.0000) 10 O 1.248474 1.542440 21.421481 ( 0.0000, 0.0000, 0.0000) 11 O 5.146725 1.542669 21.421158 ( 0.0000, 0.0000, 0.0000) 12 O -0.000524 0.026535 25.768409 ( 0.0000, 0.0000, 0.0000) 13 O 4.427577 1.557799 24.605237 ( 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 3.197546 3.106374 20.196196 ( 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 -0.000058 3.129603 23.354664 ( 0.0000, 0.0000, 0.0000) 23 O 3.197606 3.103266 22.710466 ( 0.0000, 0.0000, 0.0000) 24 O 1.256309 4.680443 21.426401 ( 0.0000, 0.0000, 0.0000) 25 O 5.139034 4.680398 21.426372 ( 0.0000, 0.0000, 0.0000) 26 O -0.000113 3.090100 25.894081 ( 0.0000, 0.0000, 0.0000) 27 O 4.422539 4.654748 24.694355 ( 0.0000, 0.0000, 0.0000) 28 O 1.971938 4.655388 24.693029 ( 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 3.197651 6.229446 20.161990 ( 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 -0.000269 6.250207 23.382568 ( 0.0000, 0.0000, 0.0000) 38 O 3.197789 6.244252 22.794876 ( 0.0000, 0.0000, 0.0000) 39 O 1.233327 7.779806 21.410708 ( 0.0000, 0.0000, 0.0000) 40 O 5.162000 7.779664 21.410475 ( 0.0000, 0.0000, 0.0000) 41 O -0.000499 6.197791 25.769756 ( 0.0000, 0.0000, 0.0000) 42 O 4.414275 7.767400 24.746494 ( 0.0000, 0.0000, 0.0000) 43 O 1.980182 7.767858 24.746416 ( 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 -0.000208 0.004783 21.425569 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197554 1.521058 21.438981 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197315 0.009841 24.886255 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000295 1.595402 24.681081 ( 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 -0.000054 3.115016 21.416192 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197608 4.675553 21.448740 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197100 3.103686 24.845790 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000298 4.615339 24.706431 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000011 6.214868 21.434717 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000347 7.773471 24.711552 ( 0.0000, 0.0000, 0.0000) 69 O 3.195242 6.174985 26.660444 ( 0.0000, 0.0000, 0.0000) 70 O 3.195517 3.015358 26.545435 ( 0.0000, 0.0000, 0.0000) 71 O 3.197835 0.112752 26.581909 ( 0.0000, 0.0000, 0.0000) 72 O 1.967132 1.556484 24.604684 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197220 6.208885 24.962918 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197725 7.707376 21.592729 ( 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 22:56:53 -2.80 +inf -537.957155 3 1 iter: 2 22:57:49 -1.43 -2.08 -644.914090 37 1 iter: 3 22:58:46 -1.62 -1.19 -536.743750 37 1 iter: 4 22:59:42 -2.54 -2.55 -536.648347 3 1 iter: 5 23:00:38 -3.04 -2.65 -536.592346 3 1 iter: 6 23:01:34 -3.52 -2.80 -536.582359 3 1 iter: 7 23:02:30 -3.72 -3.16 -536.582514 3 1 iter: 8 23:03:26 -4.45 -3.30 -536.570322 3 1 iter: 9 23:04:23 -4.63 -2.99 -536.570587 3 1 iter: 10 23:05:19 -4.86 -3.45 -536.573797 2 1 iter: 11 23:06:15 -5.27 -3.82 -536.571389 2 1 iter: 12 23:07:11 -5.43 -3.77 -536.573594 2 1 iter: 13 23:08:07 -5.63 -3.86 -536.572012 2 1 iter: 14 23:09:03 -5.93 -4.08 -536.572577 2 1 iter: 15 23:10:00 -6.27 -4.20 -536.571102 2 1 iter: 16 23:10:56 -6.32 -3.97 -536.573575 2 1 iter: 17 23:11:52 -6.52 -4.02 -536.572231 2 1 iter: 18 23:12:48 -6.78 -4.38 -536.572645 2 1 iter: 19 23:13:44 -7.09 -4.40 -536.572575 2 1 iter: 20 23:14:40 -7.19 -4.34 -536.572232 2 1 iter: 21 23:15:37 -7.14 -4.64 -536.572108 2 1 iter: 22 23:16:33 -7.65 -4.67 -536.572536 2 1 Converged after 22 iterations. Dipole moment: (-60.024509, -50.795874, -0.379080) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.718487 Potential: -570.669705 External: +0.000000 XC: -390.060826 Entropy (-ST): -1.863873 Local: +24.371444 -------------------------- Free energy: -537.504473 Extrapolated: -536.572536 Dipole-layer corrected work functions: 5.685274, 6.835370 eV Fermi level: -6.26032 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30383 0.40472 0 342 -6.29258 0.38663 0 343 -6.23747 0.29540 0 344 -6.17021 0.19255 1 341 -6.32677 0.44017 1 342 -6.28477 0.37387 1 343 -6.26854 0.34703 1 344 -6.23752 0.29550 No gap Forces in eV/Ang: 0 O 0.00000 -0.00388 -0.31860 1 O 0.00000 0.06542 0.52896 2 O -0.45729 -0.00153 -0.66027 3 O 0.45729 -0.00152 -0.66027 4 O 0.00042 -0.02953 0.02021 5 O 0.00028 0.01340 0.38146 6 O -0.06294 0.01606 -0.05865 7 O 0.06286 0.01594 -0.05879 8 O 0.00139 0.01804 -0.01028 9 O -0.00013 0.00209 0.03114 10 O -0.00450 0.00106 0.01181 11 O 0.00420 -0.00000 0.01263 12 O 0.00147 0.00256 -0.02935 13 O 0.02096 0.00948 -0.00435 14 O -0.00001 -0.00507 -0.35120 15 O 0.00005 0.00748 0.48509 16 O -0.46139 0.00008 -0.65999 17 O 0.46137 0.00006 -0.65997 18 O 0.00106 -0.02067 -0.01424 19 O 0.00011 0.01364 0.35471 20 O -0.08562 0.00848 -0.02425 21 O 0.08554 0.00859 -0.02449 22 O -0.00065 -0.02490 -0.00901 23 O -0.00098 0.02325 -0.03014 24 O -0.01220 -0.00685 -0.03414 25 O 0.01211 -0.00636 -0.03421 26 O 0.00017 0.03411 -0.00267 27 O -0.07393 -0.01750 -0.02591 28 O 0.07484 -0.02329 -0.03131 29 O -0.00002 0.01197 -0.31458 30 O 0.00000 -0.04161 0.53054 31 O -0.45258 -0.00026 -0.65515 32 O 0.45258 -0.00029 -0.65514 33 O 0.00009 -0.03505 -0.00723 34 O 0.00022 -0.00408 0.45847 35 O -0.00213 -0.01341 -0.08114 36 O 0.00209 -0.01338 -0.08121 37 O 0.00026 -0.00984 -0.03233 38 O -0.00062 0.01442 -0.00447 39 O 0.00580 -0.01423 -0.01100 40 O -0.00657 -0.01442 -0.01089 41 O 0.00100 -0.02451 0.01667 42 O -0.03310 -0.00691 -0.04973 43 O 0.03253 -0.00578 -0.05651 44 O -0.00001 0.02912 1.41865 45 O 0.00002 0.00329 1.42535 46 O 0.00002 -0.03896 1.42104 47 Ru 0.00002 0.00389 1.63226 48 Ru -0.00004 -0.05127 -2.37266 49 Ru -0.00008 0.01727 0.53955 50 Ru 0.00002 -0.02406 -0.35560 51 Ru 0.00014 0.00746 0.00906 52 Ru 0.00171 0.01680 -0.00311 53 Ru -0.00074 0.00650 -0.01147 54 Ru -0.00195 0.00108 0.03822 55 Ru 0.00001 -0.00080 1.65046 56 Ru -0.00006 0.04684 -2.37127 57 Ru -0.00016 -0.00562 0.44222 58 Ru 0.00010 0.03800 -0.35136 59 Ru 0.00008 -0.00132 -0.00544 60 Ru 0.00031 0.04853 0.04541 61 Ru 0.00253 0.00094 0.02720 62 Ru -0.00091 -0.01391 0.04320 63 Ru 0.00001 -0.00059 1.63176 64 Ru 0.00001 -0.00757 -2.43545 65 Ru -0.00000 0.00379 0.29512 66 Ru -0.00003 -0.01186 -0.30911 67 Ru -0.00044 -0.01398 -0.05008 68 Ru -0.00358 0.00371 -0.00487 69 O -0.00028 -0.01993 -0.12417 70 O 0.01213 0.04919 -0.03494 71 O 0.00020 -0.05169 -0.06006 72 O -0.02061 0.01493 -0.00163 73 Ru 0.00008 -0.00781 0.08955 74 Ti -0.00064 0.05337 -0.02681 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197646 0.005540 20.152599 ( 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 -0.001120 -0.038724 23.375527 ( 0.0000, 0.0000, 0.0000) 9 O 3.197852 -0.052031 22.753920 ( 0.0000, 0.0000, 0.0000) 10 O 1.248697 1.541672 21.420179 ( 0.0000, 0.0000, 0.0000) 11 O 5.146508 1.541944 21.419906 ( 0.0000, 0.0000, 0.0000) 12 O -0.000585 0.026745 25.768749 ( 0.0000, 0.0000, 0.0000) 13 O 4.427199 1.557689 24.606871 ( 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 3.197565 3.104433 20.195641 ( 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 0.000058 3.126102 23.351792 ( 0.0000, 0.0000, 0.0000) 23 O 3.197606 3.102014 22.709700 ( 0.0000, 0.0000, 0.0000) 24 O 1.256066 4.680663 21.426829 ( 0.0000, 0.0000, 0.0000) 25 O 5.139405 4.680662 21.426874 ( 0.0000, 0.0000, 0.0000) 26 O -0.000078 3.092013 25.892488 ( 0.0000, 0.0000, 0.0000) 27 O 4.422609 4.653846 24.685323 ( 0.0000, 0.0000, 0.0000) 28 O 1.972175 4.654141 24.684449 ( 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 3.197716 6.227512 20.161945 ( 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 -0.000167 6.251762 23.381275 ( 0.0000, 0.0000, 0.0000) 38 O 3.197903 6.248065 22.788222 ( 0.0000, 0.0000, 0.0000) 39 O 1.232049 7.780357 21.409312 ( 0.0000, 0.0000, 0.0000) 40 O 5.163274 7.780185 21.409093 ( 0.0000, 0.0000, 0.0000) 41 O -0.000670 6.196155 25.766461 ( 0.0000, 0.0000, 0.0000) 42 O 4.414840 7.767547 24.740382 ( 0.0000, 0.0000, 0.0000) 43 O 1.979458 7.768074 24.740117 ( 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 -0.000222 0.005642 21.424834 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197573 1.520100 21.440352 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197453 0.009759 24.884773 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000239 1.596241 24.682049 ( 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 -0.000019 3.114604 21.414515 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197701 4.673767 21.448340 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197198 3.101763 24.848021 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000353 4.615515 24.701359 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000051 6.215137 21.434797 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000320 7.773908 24.710162 ( 0.0000, 0.0000, 0.0000) 69 O 3.194975 6.171031 26.646042 ( 0.0000, 0.0000, 0.0000) 70 O 3.197788 3.024390 26.547255 ( 0.0000, 0.0000, 0.0000) 71 O 3.197776 0.108719 26.579925 ( 0.0000, 0.0000, 0.0000) 72 O 1.967642 1.556670 24.606817 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197264 6.208182 24.950709 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197746 7.713284 21.578808 ( 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 23:18:41 -2.50 +inf -536.668873 3 1 iter: 2 23:19:37 -2.65 -2.78 -541.758554 4 1 iter: 3 23:20:34 -2.79 -1.69 -537.034109 3 1 iter: 4 23:21:30 -3.63 -2.30 -536.683405 3 1 iter: 5 23:22:26 -4.41 -2.74 -536.646763 3 1 iter: 6 23:23:23 -4.61 -2.84 -536.593264 2 1 iter: 7 23:24:19 -5.02 -3.32 -536.583147 2 1 iter: 8 23:25:16 -5.19 -3.37 -536.576798 2 1 iter: 9 23:26:12 -5.40 -3.58 -536.577001 2 1 iter: 10 23:27:08 -5.75 -3.76 -536.574961 2 1 iter: 11 23:28:05 -5.64 -3.71 -536.572633 3 1 iter: 12 23:29:01 -5.88 -3.74 -536.575163 2 1 iter: 13 23:29:58 -5.93 -4.01 -536.574274 2 1 iter: 14 23:30:54 -6.18 -4.15 -536.572558 2 1 iter: 15 23:31:50 -6.44 -3.74 -536.574374 2 1 iter: 16 23:32:47 -6.73 -4.23 -536.574981 2 1 iter: 17 23:33:43 -7.11 -4.41 -536.575135 2 1 iter: 18 23:34:40 -6.99 -4.39 -536.575656 2 1 iter: 19 23:35:36 -7.45 -4.42 -536.575561 2 1 Converged after 19 iterations. Dipole moment: (-60.034319, -50.555458, -0.378360) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +401.727906 Potential: -571.513885 External: +0.000000 XC: -390.226599 Entropy (-ST): -1.862158 Local: +24.368096 -------------------------- Free energy: -537.506641 Extrapolated: -536.575561 Dipole-layer corrected work functions: 5.684491, 6.832402 eV Fermi level: -6.25845 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30222 0.40515 0 342 -6.29048 0.38627 0 343 -6.23544 0.29516 0 344 -6.16793 0.19199 1 341 -6.32505 0.44041 1 342 -6.28359 0.37502 1 343 -6.26693 0.34747 1 344 -6.23606 0.29618 No gap Forces in eV/Ang: 0 O 0.00001 -0.00441 -0.31651 1 O 0.00004 0.06260 0.52863 2 O -0.45767 -0.00164 -0.65942 3 O 0.45766 -0.00164 -0.65940 4 O 0.00039 -0.02623 0.02058 5 O 0.00012 0.01498 0.37300 6 O -0.06465 0.01088 -0.05356 7 O 0.06461 0.01080 -0.05365 8 O 0.00119 0.00418 0.00012 9 O 0.00010 0.03036 0.02812 10 O 0.01147 0.00987 0.01994 11 O -0.01146 0.00799 0.02043 12 O 0.00186 -0.00643 -0.04419 13 O 0.02316 0.01269 -0.01494 14 O 0.00000 -0.00465 -0.34878 15 O -0.00000 0.00618 0.48720 16 O -0.46156 0.00001 -0.65912 17 O 0.46155 -0.00000 -0.65910 18 O 0.00121 -0.00595 -0.00107 19 O 0.00004 0.01766 0.34205 20 O -0.08456 0.00795 -0.02247 21 O 0.08451 0.00808 -0.02262 22 O -0.00149 -0.01819 0.01131 23 O -0.00100 0.02259 -0.03338 24 O -0.00680 -0.01367 -0.04037 25 O 0.00656 -0.01409 -0.04130 26 O 0.00071 0.04646 -0.01263 27 O -0.07875 -0.01747 -0.05449 28 O 0.07576 -0.02393 -0.05667 29 O -0.00002 0.01288 -0.31259 30 O 0.00002 -0.04088 0.52976 31 O -0.45337 0.00019 -0.65416 32 O 0.45336 0.00017 -0.65416 33 O -0.00040 -0.03189 -0.02850 34 O 0.00034 -0.00540 0.45418 35 O -0.00446 -0.01393 -0.07761 36 O 0.00446 -0.01398 -0.07765 37 O -0.00022 -0.02295 -0.02445 38 O -0.00223 -0.00887 -0.01935 39 O 0.01634 -0.02086 -0.00655 40 O -0.01677 -0.02068 -0.00593 41 O 0.00271 -0.01281 0.02737 42 O -0.01560 -0.00448 -0.06119 43 O 0.02076 -0.00350 -0.06564 44 O -0.00001 0.02917 1.41942 45 O -0.00005 0.00286 1.42664 46 O 0.00003 -0.03696 1.42154 47 Ru 0.00002 0.00365 1.63275 48 Ru 0.00003 -0.05174 -2.36860 49 Ru -0.00017 0.02342 0.50134 50 Ru 0.00003 -0.02573 -0.35959 51 Ru 0.00060 -0.00156 0.01432 52 Ru 0.00164 0.02966 -0.00596 53 Ru -0.00308 -0.03613 -0.04186 54 Ru -0.00235 0.00126 0.02579 55 Ru 0.00001 -0.00141 1.65039 56 Ru 0.00001 0.04750 -2.36594 57 Ru -0.00010 -0.00995 0.44071 58 Ru 0.00008 0.03985 -0.35261 59 Ru 0.00028 -0.01038 -0.00318 60 Ru -0.00009 0.06653 0.05551 61 Ru 0.00311 0.04548 -0.01501 62 Ru 0.00213 -0.03108 0.05447 63 Ru 0.00000 -0.00004 1.63228 64 Ru -0.00002 -0.00623 -2.42842 65 Ru -0.00008 -0.00405 0.27746 66 Ru -0.00011 -0.01394 -0.30882 67 Ru -0.00043 -0.01572 -0.06612 68 Ru -0.00454 0.00616 -0.00957 69 O -0.00607 -0.01156 0.01446 70 O -0.00503 0.01612 -0.04908 71 O 0.00043 -0.06245 -0.02229 72 O -0.02237 0.02060 -0.01434 73 Ru -0.00024 0.00047 0.02612 74 Ti -0.00092 0.01560 0.10459 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197656 0.005137 20.153002 ( 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 -0.001099 -0.038457 23.375326 ( 0.0000, 0.0000, 0.0000) 9 O 3.197859 -0.051798 22.754550 ( 0.0000, 0.0000, 0.0000) 10 O 1.248618 1.541785 21.420544 ( 0.0000, 0.0000, 0.0000) 11 O 5.146597 1.542025 21.420278 ( 0.0000, 0.0000, 0.0000) 12 O -0.000545 0.026764 25.768125 ( 0.0000, 0.0000, 0.0000) 13 O 4.427569 1.557910 24.606744 ( 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 3.197595 3.104213 20.195454 ( 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 0.000027 3.125626 23.351805 ( 0.0000, 0.0000, 0.0000) 23 O 3.197593 3.102648 22.708939 ( 0.0000, 0.0000, 0.0000) 24 O 1.255781 4.680506 21.426005 ( 0.0000, 0.0000, 0.0000) 25 O 5.139683 4.680514 21.426035 ( 0.0000, 0.0000, 0.0000) 26 O -0.000064 3.092940 25.892351 ( 0.0000, 0.0000, 0.0000) 27 O 4.420973 4.653444 24.684250 ( 0.0000, 0.0000, 0.0000) 28 O 1.973828 4.653621 24.683373 ( 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 3.197712 6.226783 20.162024 ( 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 -0.000170 6.251398 23.380552 ( 0.0000, 0.0000, 0.0000) 38 O 3.197866 6.247940 22.788961 ( 0.0000, 0.0000, 0.0000) 39 O 1.232353 7.779937 21.409158 ( 0.0000, 0.0000, 0.0000) 40 O 5.162954 7.779762 21.408941 ( 0.0000, 0.0000, 0.0000) 41 O -0.000616 6.195749 25.767094 ( 0.0000, 0.0000, 0.0000) 42 O 4.414244 7.767577 24.739260 ( 0.0000, 0.0000, 0.0000) 43 O 1.980088 7.768138 24.738862 ( 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 -0.000215 0.005628 21.425067 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197614 1.520439 21.440138 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197414 0.009952 24.884056 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000282 1.596166 24.682437 ( 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 -0.000013 3.114577 21.414446 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197703 4.674894 21.449440 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197241 3.101745 24.847759 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000360 4.615300 24.702236 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000043 6.214880 21.433539 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000403 7.773810 24.709837 ( 0.0000, 0.0000, 0.0000) 69 O 3.194911 6.170557 26.645158 ( 0.0000, 0.0000, 0.0000) 70 O 3.197876 3.025311 26.546345 ( 0.0000, 0.0000, 0.0000) 71 O 3.197786 0.107335 26.579298 ( 0.0000, 0.0000, 0.0000) 72 O 1.967274 1.557017 24.606719 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197254 6.208131 24.950545 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197729 7.713993 21.579795 ( 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 23:37:44 -3.48 +inf -537.555884 2 1 iter: 2 23:38:41 -1.25 -2.03 -660.003524 36 1 iter: 3 23:39:37 -1.66 -1.13 -539.639272 37 1 iter: 4 23:40:34 -2.11 -1.96 -537.120972 3 1 iter: 5 23:41:30 -2.51 -2.33 -536.845084 3 1 iter: 6 23:42:26 -2.84 -2.47 -536.655711 3 1 iter: 7 23:43:22 -2.96 -2.85 -536.579105 3 1 iter: 8 23:44:19 -3.58 -2.77 -536.579138 3 1 iter: 9 23:45:15 -3.91 -3.74 -536.587554 2 1 iter: 10 23:46:11 -4.15 -3.46 -536.578006 2 1 iter: 11 23:47:07 -4.43 -3.91 -536.577892 2 1 iter: 12 23:48:03 -4.73 -3.94 -536.581957 2 1 iter: 13 23:49:00 -4.86 -3.56 -536.575556 2 1 iter: 14 23:49:56 -5.22 -3.92 -536.579328 2 1 iter: 15 23:50:52 -5.42 -3.74 -536.576799 2 1 iter: 16 23:51:49 -5.66 -4.33 -536.577309 2 1 iter: 17 23:52:45 -5.87 -4.17 -536.575835 2 1 iter: 18 23:53:41 -6.17 -4.56 -536.576064 2 1 iter: 19 23:54:37 -6.40 -4.57 -536.576228 2 1 iter: 20 23:55:33 -6.68 -4.80 -536.576329 2 1 iter: 21 23:56:30 -6.92 -4.85 -536.576239 2 1 iter: 22 23:57:26 -7.19 -4.93 -536.576548 2 1 iter: 23 23:58:22 -7.35 -4.75 -536.576211 2 1 iter: 24 23:59:19 -7.61 -4.99 -536.576314 2 1 Converged after 24 iterations. Dipole moment: (-60.034983, -50.537160, -0.376210) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +401.900584 Potential: -571.662027 External: +0.000000 XC: -390.254347 Entropy (-ST): -1.863362 Local: +24.371157 -------------------------- Free energy: -537.507995 Extrapolated: -536.576314 Dipole-layer corrected work functions: 5.686093, 6.827483 eV Fermi level: -6.25679 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30042 0.40493 0 342 -6.28869 0.38606 0 343 -6.23457 0.29645 0 344 -6.16608 0.19173 1 341 -6.32301 0.43984 1 342 -6.28206 0.37523 1 343 -6.26530 0.34752 1 344 -6.23449 0.29632 No gap Forces in eV/Ang: 0 O 0.00001 -0.00418 -0.31785 1 O 0.00004 0.06216 0.53012 2 O -0.45716 -0.00145 -0.66154 3 O 0.45715 -0.00144 -0.66153 4 O 0.00031 -0.04436 0.02659 5 O 0.00012 0.01577 0.37628 6 O -0.06409 0.01124 -0.05558 7 O 0.06405 0.01118 -0.05563 8 O 0.00123 0.00014 0.00386 9 O -0.00002 0.03599 0.02154 10 O 0.01124 0.00669 0.01296 11 O -0.01099 0.00531 0.01348 12 O 0.00167 -0.00947 -0.03405 13 O 0.00806 0.01202 -0.00901 14 O -0.00000 -0.00470 -0.35098 15 O -0.00000 0.00631 0.48733 16 O -0.46088 0.00006 -0.66127 17 O 0.46087 0.00007 -0.66127 18 O 0.00094 0.00354 0.00544 19 O 0.00005 0.01571 0.34316 20 O -0.08401 0.00750 -0.02409 21 O 0.08398 0.00758 -0.02422 22 O -0.00135 -0.02083 0.01500 23 O -0.00054 0.01705 -0.02995 24 O -0.00331 -0.01127 -0.03343 25 O 0.00297 -0.01165 -0.03407 26 O 0.00001 0.03873 -0.01097 27 O -0.04184 -0.00006 -0.06441 28 O 0.03914 -0.00657 -0.06609 29 O -0.00002 0.01247 -0.31427 30 O 0.00002 -0.04171 0.53182 31 O -0.45276 0.00002 -0.65631 32 O 0.45274 0.00004 -0.65630 33 O -0.00032 -0.01831 -0.02721 34 O 0.00028 -0.00539 0.44640 35 O -0.00393 -0.01353 -0.07877 36 O 0.00393 -0.01354 -0.07881 37 O -0.00027 -0.02189 -0.01532 38 O -0.00169 -0.01729 -0.00779 39 O 0.01403 -0.01551 -0.00687 40 O -0.01429 -0.01527 -0.00620 41 O 0.00256 -0.00947 0.00943 42 O -0.00030 -0.00624 -0.06116 43 O 0.00275 -0.00517 -0.06468 44 O -0.00002 0.02901 1.41301 45 O -0.00003 0.00323 1.42071 46 O 0.00003 -0.03666 1.41512 47 Ru 0.00001 0.00369 1.62914 48 Ru 0.00002 -0.05068 -2.37559 49 Ru -0.00017 0.01732 0.49706 50 Ru 0.00001 -0.02597 -0.36147 51 Ru 0.00084 -0.00890 0.00814 52 Ru 0.00084 0.03107 0.00036 53 Ru -0.00230 -0.03700 -0.04267 54 Ru -0.00155 0.00775 0.00658 55 Ru -0.00000 -0.00120 1.64671 56 Ru 0.00001 0.04686 -2.37399 57 Ru -0.00007 -0.00864 0.44046 58 Ru 0.00004 0.03828 -0.35720 59 Ru 0.00028 -0.01358 -0.00220 60 Ru -0.00008 0.03954 0.02769 61 Ru 0.00299 0.04177 -0.03997 62 Ru 0.00139 -0.01414 0.02506 63 Ru -0.00000 -0.00042 1.62859 64 Ru -0.00001 -0.00631 -2.43615 65 Ru -0.00002 -0.00395 0.28039 66 Ru -0.00012 -0.01180 -0.31345 67 Ru -0.00045 -0.00399 -0.04789 68 Ru -0.00222 -0.01142 -0.02318 69 O -0.00713 -0.01492 0.02357 70 O -0.00298 0.02329 -0.02114 71 O 0.00033 -0.06329 -0.01859 72 O -0.00759 0.01978 -0.00857 73 Ru 0.00026 -0.00027 0.00026 74 Ti -0.00064 0.02109 0.08288 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197769 -0.003176 20.157532 ( 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 -0.000829 -0.033674 23.372924 ( 0.0000, 0.0000, 0.0000) 9 O 3.197818 -0.051692 22.759326 ( 0.0000, 0.0000, 0.0000) 10 O 1.248712 1.541716 21.421661 ( 0.0000, 0.0000, 0.0000) 11 O 5.146637 1.541754 21.421505 ( 0.0000, 0.0000, 0.0000) 12 O -0.000265 0.026570 25.762849 ( 0.0000, 0.0000, 0.0000) 13 O 4.429595 1.559589 24.608008 ( 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 3.197875 3.100625 20.194214 ( 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 -0.000109 3.116716 23.348686 ( 0.0000, 0.0000, 0.0000) 23 O 3.197538 3.105673 22.701042 ( 0.0000, 0.0000, 0.0000) 24 O 1.253594 4.679616 21.419950 ( 0.0000, 0.0000, 0.0000) 25 O 5.141984 4.679733 21.419964 ( 0.0000, 0.0000, 0.0000) 26 O 0.000104 3.103754 25.887760 ( 0.0000, 0.0000, 0.0000) 27 O 4.409158 4.649479 24.660588 ( 0.0000, 0.0000, 0.0000) 28 O 1.986016 4.648108 24.660294 ( 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 3.197741 6.218997 20.161990 ( 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 -0.000086 6.250228 23.373309 ( 0.0000, 0.0000, 0.0000) 38 O 3.197665 6.251460 22.788743 ( 0.0000, 0.0000, 0.0000) 39 O 1.233568 7.777258 21.406062 ( 0.0000, 0.0000, 0.0000) 40 O 5.161615 7.777023 21.405898 ( 0.0000, 0.0000, 0.0000) 41 O -0.000318 6.190694 25.767151 ( 0.0000, 0.0000, 0.0000) 42 O 4.411556 7.768291 24.720792 ( 0.0000, 0.0000, 0.0000) 43 O 1.982876 7.769240 24.719113 ( 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 -0.000139 0.006074 21.425784 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197972 1.522305 21.440072 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197245 0.009553 24.875983 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000571 1.596939 24.685739 ( 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 0.000102 3.113425 21.411755 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197842 4.681472 21.457415 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197762 3.100934 24.846162 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000447 4.614149 24.700993 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000061 6.213610 21.423145 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000988 7.773173 24.704382 ( 0.0000, 0.0000, 0.0000) 69 O 3.193861 6.160913 26.616799 ( 0.0000, 0.0000, 0.0000) 70 O 3.201522 3.046297 26.541468 ( 0.0000, 0.0000, 0.0000) 71 O 3.197800 0.088649 26.572206 ( 0.0000, 0.0000, 0.0000) 72 O 1.965434 1.560287 24.608850 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197269 6.206899 24.927945 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197621 7.726195 21.573430 ( 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 00:01:27 -1.86 +inf -538.486023 3 1 iter: 2 00:02:24 -1.20 -2.02 -662.983661 37 1 iter: 3 00:03:20 -1.48 -1.15 -536.899243 37 1 iter: 4 00:04:17 -2.33 -2.41 -536.716592 3 1 iter: 5 00:05:13 -2.92 -2.56 -536.619036 3 1 iter: 6 00:06:10 -3.32 -2.68 -536.609364 3 1 iter: 7 00:07:06 -3.77 -3.01 -536.576069 2 1 iter: 8 00:08:03 -4.09 -3.12 -536.579680 2 1 iter: 9 00:08:59 -4.35 -2.80 -536.574803 3 1 iter: 10 00:09:55 -4.55 -3.24 -536.582789 2 1 iter: 11 00:10:52 -4.88 -3.23 -536.578725 2 1 iter: 12 00:11:48 -4.71 -3.37 -536.574780 3 1 iter: 13 00:12:44 -4.64 -3.43 -536.577871 3 1 iter: 14 00:13:41 -4.92 -3.49 -536.578517 3 1 iter: 15 00:14:37 -5.27 -3.45 -536.569163 2 1 iter: 16 00:15:33 -5.94 -3.53 -536.571184 2 1 iter: 17 00:16:30 -5.79 -3.70 -536.574650 2 1 iter: 18 00:17:26 -5.87 -3.76 -536.571979 2 1 iter: 19 00:18:22 -6.21 -4.02 -536.572950 2 1 iter: 20 00:19:18 -6.47 -4.06 -536.572168 2 1 iter: 21 00:20:15 -6.68 -4.10 -536.573257 2 1 iter: 22 00:21:11 -6.54 -4.19 -536.571563 2 1 iter: 23 00:22:07 -6.48 -4.01 -536.573480 2 1 iter: 24 00:23:04 -6.68 -4.29 -536.572607 2 1 iter: 25 00:24:00 -6.97 -4.49 -536.573257 2 1 iter: 26 00:24:57 -7.25 -4.60 -536.572968 2 1 iter: 27 00:25:54 -7.27 -4.42 -536.573035 2 1 iter: 28 00:26:50 -7.67 -4.85 -536.573129 2 1 Converged after 28 iterations. Dipole moment: (-60.058978, -49.586997, -0.369937) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +404.239091 Potential: -573.562082 External: +0.000000 XC: -390.674302 Entropy (-ST): -1.864338 Local: +24.356333 -------------------------- Free energy: -537.505298 Extrapolated: -536.573129 Dipole-layer corrected work functions: 5.685422, 6.807778 eV Fermi level: -6.24660 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.28547 0.39731 0 342 -6.27855 0.38613 0 343 -6.22759 0.30174 0 344 -6.15617 0.19212 1 341 -6.31167 0.43811 1 342 -6.27447 0.37949 1 343 -6.25428 0.34614 1 344 -6.22508 0.29760 No gap Forces in eV/Ang: 0 O 0.00004 -0.00422 -0.31540 1 O 0.00006 0.05657 0.53135 2 O -0.45759 -0.00112 -0.66026 3 O 0.45760 -0.00115 -0.66026 4 O -0.00063 0.00810 -0.03047 5 O -0.00009 0.01537 0.38540 6 O -0.06981 0.00085 -0.04919 7 O 0.06991 0.00098 -0.04896 8 O 0.00111 -0.03900 0.03210 9 O -0.00018 0.08242 -0.06229 10 O 0.03283 -0.00184 -0.01417 11 O -0.02983 -0.00033 -0.01449 12 O -0.00033 -0.04096 0.01861 13 O -0.07654 -0.00203 -0.00976 14 O -0.00001 -0.00370 -0.35009 15 O -0.00013 0.00238 0.49179 16 O -0.45976 0.00053 -0.66018 17 O 0.45976 0.00055 -0.66018 18 O -0.00158 0.09275 0.06920 19 O 0.00011 0.00975 0.31887 20 O -0.08004 0.00300 -0.02772 21 O 0.08016 0.00278 -0.02753 22 O -0.00061 0.02818 0.05378 23 O 0.00224 -0.02099 -0.00135 24 O 0.02520 -0.01199 0.02641 25 O -0.02565 -0.01411 0.02622 26 O -0.00143 -0.02602 0.03711 27 O 0.30027 0.07071 0.00398 28 O -0.30446 0.06821 0.00533 29 O 0.00002 0.01050 -0.31614 30 O 0.00008 -0.04835 0.53901 31 O -0.45288 0.00043 -0.65515 32 O 0.45285 0.00040 -0.65517 33 O -0.00056 0.08344 -0.01676 34 O 0.00019 -0.00221 0.38171 35 O -0.00693 -0.01203 -0.07597 36 O 0.00701 -0.01190 -0.07583 37 O -0.00104 -0.03545 0.03230 38 O -0.00031 -0.05914 -0.07230 39 O 0.00195 0.00553 0.01508 40 O 0.00079 0.00666 0.01644 41 O 0.00184 0.05570 -0.04959 42 O 0.05858 -0.00625 0.02119 43 O -0.05907 -0.00776 0.02520 44 O -0.00001 0.02966 1.41471 45 O -0.00010 0.00338 1.42324 46 O 0.00003 -0.03122 1.41785 47 Ru 0.00001 0.00364 1.63026 48 Ru 0.00013 -0.04793 -2.37102 49 Ru -0.00021 0.00325 0.47515 50 Ru -0.00023 -0.03103 -0.36938 51 Ru 0.00131 -0.03888 -0.01487 52 Ru -0.00429 0.01923 0.00329 53 Ru -0.00106 -0.05747 -0.00569 54 Ru 0.00473 0.02690 -0.09673 55 Ru 0.00002 -0.00187 1.64677 56 Ru 0.00011 0.04573 -2.37322 57 Ru 0.00033 -0.00721 0.45578 58 Ru -0.00023 0.02304 -0.37515 59 Ru 0.00014 -0.03642 0.01226 60 Ru -0.00139 -0.11114 -0.18367 61 Ru -0.00523 0.03199 -0.15447 62 Ru 0.00455 0.03358 -0.10859 63 Ru 0.00002 -0.00125 1.62951 64 Ru -0.00004 -0.00205 -2.43162 65 Ru -0.00007 -0.01534 0.30683 66 Ru -0.00031 0.00774 -0.33086 67 Ru 0.00017 0.02933 0.03587 68 Ru 0.01022 -0.07889 -0.05978 69 O -0.00818 -0.01700 0.22634 70 O -0.00444 0.00375 0.08489 71 O -0.00030 0.04865 0.01539 72 O 0.07551 -0.00097 -0.00984 73 Ru -0.00019 0.02125 -0.17685 74 Ti 0.00062 0.00007 0.05937 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197711 0.001333 20.155051 ( 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 -0.000960 -0.036692 23.374629 ( 0.0000, 0.0000, 0.0000) 9 O 3.197846 -0.051210 22.756850 ( 0.0000, 0.0000, 0.0000) 10 O 1.248876 1.541749 21.421232 ( 0.0000, 0.0000, 0.0000) 11 O 5.146405 1.541901 21.421047 ( 0.0000, 0.0000, 0.0000) 12 O -0.000394 0.026052 25.765286 ( 0.0000, 0.0000, 0.0000) 13 O 4.428197 1.558851 24.607041 ( 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 3.197717 3.103100 20.195349 ( 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 -0.000059 3.122043 23.351118 ( 0.0000, 0.0000, 0.0000) 23 O 3.197566 3.104368 22.705110 ( 0.0000, 0.0000, 0.0000) 24 O 1.255050 4.680039 21.422932 ( 0.0000, 0.0000, 0.0000) 25 O 5.140443 4.680080 21.422962 ( 0.0000, 0.0000, 0.0000) 26 O 0.000004 3.097892 25.890858 ( 0.0000, 0.0000, 0.0000) 27 O 4.417171 4.652353 24.674709 ( 0.0000, 0.0000, 0.0000) 28 O 1.977692 4.651806 24.673989 ( 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 3.197715 6.223538 20.161500 ( 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 -0.000148 6.250228 23.377486 ( 0.0000, 0.0000, 0.0000) 38 O 3.197760 6.249485 22.788055 ( 0.0000, 0.0000, 0.0000) 39 O 1.233005 7.778601 21.407838 ( 0.0000, 0.0000, 0.0000) 40 O 5.162251 7.778409 21.407666 ( 0.0000, 0.0000, 0.0000) 41 O -0.000439 6.193725 25.767341 ( 0.0000, 0.0000, 0.0000) 42 O 4.413601 7.767434 24.731457 ( 0.0000, 0.0000, 0.0000) 43 O 1.980815 7.768173 24.730491 ( 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 -0.000173 0.005499 21.425475 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197750 1.521724 21.440071 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197308 0.008666 24.879848 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000400 1.596799 24.683798 ( 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 0.000032 3.113880 21.413530 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197745 4.677726 21.451845 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197451 3.102483 24.846158 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000363 4.614679 24.701833 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000040 6.214362 21.428625 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000624 7.772869 24.707034 ( 0.0000, 0.0000, 0.0000) 69 O 3.194352 6.166500 26.635651 ( 0.0000, 0.0000, 0.0000) 70 O 3.199254 3.033690 26.544247 ( 0.0000, 0.0000, 0.0000) 71 O 3.197796 0.099414 26.575624 ( 0.0000, 0.0000, 0.0000) 72 O 1.966720 1.558715 24.607368 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197246 6.207732 24.942277 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197676 7.719630 21.579168 ( 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 00:28:59 -2.24 +inf -538.150118 3 1 iter: 2 00:29:55 -0.99 -1.94 -722.992805 36 1 iter: 3 00:30:52 -1.35 -1.04 -540.757586 36 1 iter: 4 00:31:48 -1.62 -1.89 -536.893863 3 1 iter: 5 00:32:45 -2.20 -2.41 -537.119319 3 1 iter: 6 00:33:41 -2.51 -2.31 -536.722376 3 1 iter: 7 00:34:37 -2.45 -2.70 -536.808784 3 1 iter: 8 00:35:33 -3.07 -2.30 -536.590746 3 1 iter: 9 00:36:30 -3.41 -3.02 -536.585649 2 1 iter: 10 00:37:26 -3.64 -2.96 -536.576798 2 1 iter: 11 00:38:23 -3.92 -2.99 -536.678465 2 1 iter: 12 00:39:19 -4.11 -2.65 -536.582685 3 1 iter: 13 00:40:16 -4.41 -3.46 -536.585890 2 1 iter: 14 00:41:12 -4.68 -3.37 -536.599271 2 1 iter: 15 00:42:08 -4.62 -3.09 -536.578032 3 1 iter: 16 00:43:05 -5.01 -3.79 -536.579497 2 1 iter: 17 00:44:01 -5.24 -4.00 -536.582188 2 1 iter: 18 00:44:57 -5.43 -3.66 -536.580242 2 1 iter: 19 00:45:54 -5.69 -4.06 -536.578650 2 1 iter: 20 00:46:50 -6.06 -4.10 -536.579947 2 1 iter: 21 00:47:47 -6.26 -4.29 -536.579479 2 1 iter: 22 00:48:43 -6.39 -4.43 -536.578785 2 1 iter: 23 00:49:45 -6.74 -4.15 -536.579017 2 1 iter: 24 00:50:41 -6.95 -4.38 -536.579664 2 1 iter: 25 00:51:37 -7.10 -4.66 -536.579710 2 1 iter: 26 00:52:34 -7.27 -4.80 -536.579514 2 1 iter: 27 00:53:30 -7.46 -4.77 -536.579925 2 1 Converged after 27 iterations. Dipole moment: (-60.050738, -50.030306, -0.374872) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +402.580414 Potential: -572.204726 External: +0.000000 XC: -390.392157 Entropy (-ST): -1.863776 Local: +24.368433 -------------------------- Free energy: -537.511813 Extrapolated: -536.579925 Dipole-layer corrected work functions: 5.685666, 6.822994 eV Fermi level: -6.25433 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29610 0.40196 0 342 -6.28631 0.38618 0 343 -6.23316 0.29819 0 344 -6.16394 0.19216 1 341 -6.32014 0.43923 1 342 -6.28054 0.37677 1 343 -6.26230 0.34662 1 344 -6.23229 0.29674 No gap Forces in eV/Ang: 0 O 0.00002 -0.00435 -0.31560 1 O 0.00004 0.05971 0.53132 2 O -0.45679 -0.00136 -0.66219 3 O 0.45679 -0.00133 -0.66218 4 O -0.00020 -0.02743 0.01405 5 O 0.00007 0.01547 0.38113 6 O -0.06693 0.00680 -0.04992 7 O 0.06695 0.00682 -0.04978 8 O 0.00131 -0.01435 0.00430 9 O -0.00030 0.05298 -0.00492 10 O 0.01320 -0.00008 -0.00074 11 O -0.01248 -0.00052 -0.00072 12 O 0.00098 -0.01043 -0.01110 13 O -0.02237 0.00795 -0.00510 14 O -0.00000 -0.00375 -0.34881 15 O -0.00005 0.00512 0.48956 16 O -0.45978 0.00046 -0.66192 17 O 0.45977 0.00051 -0.66191 18 O -0.00017 0.02156 0.01397 19 O 0.00011 0.00972 0.33689 20 O -0.08229 0.00516 -0.02617 21 O 0.08231 0.00510 -0.02612 22 O -0.00130 -0.01561 0.01147 23 O 0.00096 -0.00031 -0.01507 24 O -0.00110 -0.00756 -0.00666 25 O 0.00064 -0.00826 -0.00711 26 O -0.00035 0.02203 -0.00073 27 O 0.04375 0.04334 -0.07051 28 O -0.04566 0.03913 -0.06633 29 O 0.00000 0.01106 -0.31308 30 O 0.00005 -0.04506 0.53483 31 O -0.45203 -0.00001 -0.65706 32 O 0.45200 0.00003 -0.65705 33 O -0.00036 0.01014 -0.01404 34 O 0.00024 -0.00202 0.42183 35 O -0.00373 -0.01286 -0.07741 36 O 0.00377 -0.01279 -0.07737 37 O -0.00025 -0.02017 0.00132 38 O -0.00123 -0.04476 -0.01308 39 O 0.00496 -0.00741 0.00282 40 O -0.00406 -0.00680 0.00371 41 O 0.00256 0.00835 -0.01908 42 O 0.01993 -0.01974 -0.02938 43 O -0.01797 -0.01934 -0.02231 44 O -0.00002 0.02941 1.41330 45 O -0.00005 0.00343 1.42086 46 O 0.00003 -0.03491 1.41569 47 Ru 0.00001 0.00346 1.62829 48 Ru 0.00007 -0.04974 -2.37262 49 Ru -0.00019 0.01036 0.49467 50 Ru -0.00007 -0.02787 -0.36201 51 Ru 0.00085 -0.00986 -0.00006 52 Ru -0.00078 0.01906 -0.00330 53 Ru -0.00073 -0.00701 -0.00988 54 Ru 0.00091 0.00525 -0.02239 55 Ru 0.00001 -0.00105 1.64557 56 Ru 0.00005 0.04692 -2.37268 57 Ru 0.00010 -0.00889 0.44803 58 Ru -0.00005 0.03149 -0.36503 59 Ru -0.00004 -0.01632 0.00372 60 Ru -0.00048 -0.01422 -0.05557 61 Ru -0.00082 0.00988 -0.04681 62 Ru 0.00160 0.01009 -0.01888 63 Ru 0.00001 -0.00097 1.62766 64 Ru -0.00003 -0.00477 -2.43392 65 Ru -0.00007 -0.00734 0.29489 66 Ru -0.00017 -0.00321 -0.31961 67 Ru -0.00015 0.00236 -0.00456 68 Ru 0.00281 -0.02963 -0.02792 69 O -0.01077 -0.02351 0.04291 70 O -0.00048 0.05551 -0.03165 71 O -0.00029 -0.03247 -0.00412 72 O 0.02284 0.01254 -0.00521 73 Ru 0.00024 0.00395 -0.01395 74 Ti -0.00001 0.01074 0.05136 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197724 0.000132 20.155587 ( 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 -0.000908 -0.036306 23.374486 ( 0.0000, 0.0000, 0.0000) 9 O 3.197835 -0.050671 22.757283 ( 0.0000, 0.0000, 0.0000) 10 O 1.249175 1.541667 21.421280 ( 0.0000, 0.0000, 0.0000) 11 O 5.146128 1.541799 21.421120 ( 0.0000, 0.0000, 0.0000) 12 O -0.000353 0.025702 25.764432 ( 0.0000, 0.0000, 0.0000) 13 O 4.428083 1.559136 24.607138 ( 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 3.197742 3.102918 20.195511 ( 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 -0.000085 3.120855 23.350864 ( 0.0000, 0.0000, 0.0000) 23 O 3.197572 3.104599 22.704014 ( 0.0000, 0.0000, 0.0000) 24 O 1.254919 4.679877 21.422237 ( 0.0000, 0.0000, 0.0000) 25 O 5.140585 4.679916 21.422270 ( 0.0000, 0.0000, 0.0000) 26 O 0.000025 3.099449 25.890379 ( 0.0000, 0.0000, 0.0000) 27 O 4.416953 4.652558 24.671182 ( 0.0000, 0.0000, 0.0000) 28 O 1.977905 4.651776 24.670576 ( 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 3.197714 6.222770 20.161057 ( 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 -0.000139 6.249842 23.376733 ( 0.0000, 0.0000, 0.0000) 38 O 3.197729 6.249839 22.786872 ( 0.0000, 0.0000, 0.0000) 39 O 1.233073 7.778266 21.407476 ( 0.0000, 0.0000, 0.0000) 40 O 5.162186 7.778075 21.407330 ( 0.0000, 0.0000, 0.0000) 41 O -0.000384 6.193292 25.766954 ( 0.0000, 0.0000, 0.0000) 42 O 4.413779 7.767106 24.729004 ( 0.0000, 0.0000, 0.0000) 43 O 1.980698 7.767893 24.727995 ( 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 -0.000157 0.005488 21.425530 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197773 1.522110 21.440070 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197283 0.008058 24.878718 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000411 1.597061 24.684037 ( 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 0.000044 3.113500 21.413257 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197755 4.678097 21.451553 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197486 3.102849 24.845610 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000335 4.614536 24.701094 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000043 6.214209 21.427441 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000640 7.772467 24.706051 ( 0.0000, 0.0000, 0.0000) 69 O 3.194074 6.165029 26.632785 ( 0.0000, 0.0000, 0.0000) 70 O 3.199722 3.036898 26.543383 ( 0.0000, 0.0000, 0.0000) 71 O 3.197788 0.097072 26.574527 ( 0.0000, 0.0000, 0.0000) 72 O 1.966869 1.559245 24.607586 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197247 6.207653 24.939352 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197666 7.721394 21.578800 ( 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 00:55:38 -3.58 +inf -536.634200 2 1 iter: 2 00:56:35 -2.41 -2.58 -548.514810 3 1 iter: 3 00:57:32 -2.61 -1.60 -536.651695 3 1 iter: 4 00:58:28 -3.38 -2.84 -536.625735 3 1 iter: 5 00:59:24 -3.87 -2.91 -536.601861 3 1 iter: 6 01:00:21 -4.23 -3.20 -536.585746 3 1 iter: 7 01:01:17 -4.57 -3.67 -536.580160 2 1 iter: 8 01:02:14 -5.20 -4.11 -536.583072 2 1 iter: 9 01:03:10 -5.36 -3.86 -536.579921 2 1 iter: 10 01:04:07 -5.74 -4.07 -536.580444 2 1 iter: 11 01:05:03 -6.01 -4.37 -536.580757 2 1 iter: 12 01:05:59 -6.22 -4.46 -536.580107 2 1 iter: 13 01:06:56 -6.55 -4.42 -536.580414 2 1 iter: 14 01:07:52 -6.81 -4.72 -536.580787 2 1 iter: 15 01:08:49 -7.00 -4.57 -536.579802 2 1 iter: 16 01:09:46 -7.26 -4.33 -536.580357 2 1 iter: 17 01:10:42 -7.51 -4.85 -536.580283 2 1 Converged after 17 iterations. Dipole moment: (-60.060457, -49.863739, -0.374601) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +402.891684 Potential: -572.462436 External: +0.000000 XC: -390.443728 Entropy (-ST): -1.864752 Local: +24.366573 -------------------------- Free energy: -537.512659 Extrapolated: -536.580283 Dipole-layer corrected work functions: 5.685884, 6.822392 eV Fermi level: -6.25414 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29630 0.40258 0 342 -6.28594 0.38589 0 343 -6.23344 0.29896 0 344 -6.16364 0.19202 1 341 -6.31974 0.43891 1 342 -6.28039 0.37684 1 343 -6.26211 0.34661 1 344 -6.23210 0.29676 No gap Forces in eV/Ang: 0 O 0.00003 -0.00432 -0.31646 1 O 0.00005 0.05880 0.52948 2 O -0.45824 -0.00132 -0.66015 3 O 0.45824 -0.00134 -0.66015 4 O -0.00034 -0.00226 -0.00165 5 O 0.00005 0.01531 0.38126 6 O -0.06926 0.00535 -0.04928 7 O 0.06929 0.00539 -0.04911 8 O 0.00132 -0.01776 0.00426 9 O -0.00048 0.05628 -0.02006 10 O 0.00968 -0.00311 -0.00348 11 O -0.00848 -0.00314 -0.00382 12 O 0.00063 -0.01074 -0.00703 13 O -0.02449 0.00309 -0.00162 14 O -0.00000 -0.00390 -0.34978 15 O -0.00008 0.00466 0.48839 16 O -0.46106 0.00051 -0.65997 17 O 0.46105 0.00052 -0.65997 18 O -0.00055 0.03569 0.01009 19 O 0.00013 0.00856 0.33080 20 O -0.08229 0.00405 -0.02825 21 O 0.08233 0.00395 -0.02819 22 O -0.00093 -0.00501 0.01076 23 O 0.00096 0.00053 -0.00540 24 O -0.00071 -0.00890 0.00127 25 O 0.00029 -0.00959 0.00074 26 O -0.00066 0.00011 0.00410 27 O 0.06393 0.04461 -0.03489 28 O -0.06454 0.04327 -0.03115 29 O 0.00001 0.01085 -0.31386 30 O 0.00006 -0.04559 0.53352 31 O -0.45347 0.00007 -0.65500 32 O 0.45344 0.00006 -0.65501 33 O -0.00032 0.02962 -0.00601 34 O 0.00021 -0.00211 0.40475 35 O -0.00498 -0.01266 -0.07890 36 O 0.00503 -0.01257 -0.07886 37 O -0.00012 -0.01815 -0.00259 38 O -0.00100 -0.04162 -0.03013 39 O 0.00211 -0.00410 0.00750 40 O -0.00108 -0.00336 0.00821 41 O 0.00204 0.01696 -0.02047 42 O 0.01234 -0.01959 -0.00258 43 O -0.01160 -0.01922 0.00363 44 O -0.00002 0.02964 1.41034 45 O -0.00007 0.00332 1.41855 46 O 0.00003 -0.03430 1.41283 47 Ru 0.00001 0.00340 1.63212 48 Ru 0.00009 -0.04914 -2.37494 49 Ru -0.00019 0.01053 0.49382 50 Ru -0.00010 -0.02816 -0.36473 51 Ru 0.00077 -0.01019 -0.00517 52 Ru -0.00097 0.00713 -0.01037 53 Ru -0.00008 0.00870 -0.01041 54 Ru 0.00106 0.00362 -0.02815 55 Ru 0.00001 -0.00112 1.64936 56 Ru 0.00006 0.04650 -2.37510 57 Ru 0.00014 -0.00907 0.44595 58 Ru -0.00008 0.03034 -0.37016 59 Ru -0.00015 -0.01569 0.00468 60 Ru -0.00049 -0.02014 -0.06351 61 Ru -0.00000 0.00094 -0.06929 62 Ru 0.00053 0.01910 -0.03754 63 Ru 0.00000 -0.00101 1.63151 64 Ru -0.00004 -0.00413 -2.43672 65 Ru -0.00008 -0.00638 0.29145 66 Ru -0.00020 -0.00155 -0.32408 67 Ru -0.00020 0.00199 0.00851 68 Ru 0.00383 -0.03127 -0.02819 69 O -0.00940 -0.02401 0.04990 70 O -0.00207 0.04634 -0.01706 71 O -0.00024 -0.00369 0.00774 72 O 0.02388 0.00432 -0.00254 73 Ru 0.00031 0.00341 -0.01896 74 Ti 0.00021 0.00343 0.04425 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197731 -0.001029 20.156033 ( 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 -0.000816 -0.036559 23.374593 ( 0.0000, 0.0000, 0.0000) 9 O 3.197815 -0.048558 22.757414 ( 0.0000, 0.0000, 0.0000) 10 O 1.249889 1.541484 21.421337 ( 0.0000, 0.0000, 0.0000) 11 O 5.145455 1.541594 21.421216 ( 0.0000, 0.0000, 0.0000) 12 O -0.000283 0.024817 25.763045 ( 0.0000, 0.0000, 0.0000) 13 O 4.427375 1.559593 24.607023 ( 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 3.197747 3.103617 20.196068 ( 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 -0.000147 3.119739 23.351076 ( 0.0000, 0.0000, 0.0000) 23 O 3.197599 3.104942 22.702739 ( 0.0000, 0.0000, 0.0000) 24 O 1.254926 4.679481 21.421442 ( 0.0000, 0.0000, 0.0000) 25 O 5.140570 4.679488 21.421471 ( 0.0000, 0.0000, 0.0000) 26 O 0.000034 3.101110 25.890246 ( 0.0000, 0.0000, 0.0000) 27 O 4.418452 4.654331 24.667480 ( 0.0000, 0.0000, 0.0000) 28 O 1.976321 4.653277 24.667043 ( 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 3.197699 6.222698 20.159874 ( 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 -0.000140 6.248760 23.376033 ( 0.0000, 0.0000, 0.0000) 38 O 3.197665 6.249405 22.784255 ( 0.0000, 0.0000, 0.0000) 39 O 1.233125 7.777780 21.407324 ( 0.0000, 0.0000, 0.0000) 40 O 5.162165 7.777616 21.407237 ( 0.0000, 0.0000, 0.0000) 41 O -0.000262 6.193363 25.766229 ( 0.0000, 0.0000, 0.0000) 42 O 4.414403 7.765783 24.726884 ( 0.0000, 0.0000, 0.0000) 43 O 1.980211 7.766625 24.726052 ( 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 -0.000122 0.005274 21.425568 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197766 1.522825 21.439723 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197244 0.007146 24.877173 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000394 1.597479 24.683864 ( 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 0.000046 3.112679 21.413255 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197743 4.678159 21.449074 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197507 3.103883 24.843496 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000267 4.614658 24.699687 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000037 6.213933 21.426368 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000553 7.771207 24.704409 ( 0.0000, 0.0000, 0.0000) 69 O 3.193496 6.163172 26.632345 ( 0.0000, 0.0000, 0.0000) 70 O 3.199987 3.040730 26.541665 ( 0.0000, 0.0000, 0.0000) 71 O 3.197773 0.094987 26.573280 ( 0.0000, 0.0000, 0.0000) 72 O 1.967602 1.559997 24.607550 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197251 6.207695 24.937807 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197660 7.723212 21.580732 ( 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 01:12:50 -3.37 +inf -536.844648 2 1 iter: 2 01:13:47 -2.13 -2.43 -567.401323 3 1 iter: 3 01:14:44 -2.30 -1.41 -536.628802 4 1 iter: 4 01:15:40 -3.16 -2.93 -536.603432 3 1 iter: 5 01:16:37 -3.77 -3.26 -536.589952 3 1 iter: 6 01:17:33 -4.33 -3.23 -536.582492 3 1 iter: 7 01:18:29 -4.79 -3.39 -536.579545 2 1 iter: 8 01:19:25 -5.10 -3.30 -536.577800 2 1 iter: 9 01:20:22 -4.88 -3.24 -536.589743 2 1 iter: 10 01:21:18 -5.55 -3.48 -536.583889 2 1 iter: 11 01:22:14 -5.84 -3.91 -536.583136 2 1 iter: 12 01:23:10 -5.97 -4.06 -536.582611 2 1 iter: 13 01:24:07 -6.34 -3.96 -536.581772 2 1 iter: 14 01:25:03 -6.39 -4.18 -536.581185 2 1 iter: 15 01:25:59 -6.66 -4.22 -536.582262 2 1 iter: 16 01:26:55 -6.75 -4.50 -536.581132 2 1 iter: 17 01:27:52 -7.20 -4.33 -536.581568 2 1 iter: 18 01:28:48 -7.30 -4.54 -536.582089 2 1 iter: 19 01:29:44 -7.67 -4.55 -536.581631 2 1 Converged after 19 iterations. Dipole moment: (-60.080712, -49.722832, -0.375562) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +403.072305 Potential: -572.612689 External: +0.000000 XC: -390.475942 Entropy (-ST): -1.865153 Local: +24.367272 -------------------------- Free energy: -537.514207 Extrapolated: -536.581631 Dipole-layer corrected work functions: 5.686022, 6.825446 eV Fermi level: -6.25573 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29866 0.40379 0 342 -6.28751 0.38585 0 343 -6.23503 0.29894 0 344 -6.16536 0.19219 1 341 -6.32127 0.43881 1 342 -6.28182 0.37657 1 343 -6.26359 0.34641 1 344 -6.23348 0.29640 No gap Forces in eV/Ang: 0 O 0.00003 -0.00474 -0.31749 1 O 0.00004 0.05869 0.52992 2 O -0.45839 -0.00124 -0.66040 3 O 0.45840 -0.00126 -0.66038 4 O -0.00034 0.00192 -0.00608 5 O 0.00008 0.01450 0.38082 6 O -0.07023 0.00558 -0.04720 7 O 0.07027 0.00560 -0.04703 8 O 0.00164 -0.01309 -0.00813 9 O -0.00091 0.04129 -0.01385 10 O -0.00314 -0.00577 -0.00561 11 O 0.00384 -0.00593 -0.00621 12 O 0.00050 -0.00501 -0.01026 13 O -0.00718 0.00164 0.00105 14 O 0.00000 -0.00364 -0.35093 15 O -0.00009 0.00486 0.48702 16 O -0.46107 0.00058 -0.66031 17 O 0.46106 0.00060 -0.66029 18 O -0.00053 0.02270 -0.01374 19 O 0.00017 0.00553 0.33135 20 O -0.08185 0.00305 -0.02932 21 O 0.08190 0.00292 -0.02927 22 O -0.00037 -0.01388 -0.00195 23 O 0.00101 0.00336 -0.01136 24 O -0.00753 -0.00763 -0.00131 25 O 0.00705 -0.00751 -0.00185 26 O -0.00128 -0.00524 -0.00423 27 O 0.01703 0.02495 -0.01457 28 O -0.01641 0.02363 -0.01445 29 O 0.00001 0.01031 -0.31525 30 O 0.00008 -0.04620 0.53150 31 O -0.45337 -0.00009 -0.65532 32 O 0.45335 -0.00011 -0.65533 33 O -0.00012 0.02374 0.00706 34 O 0.00013 -0.00251 0.40083 35 O -0.00387 -0.01145 -0.08110 36 O 0.00392 -0.01134 -0.08111 37 O 0.00052 -0.00629 -0.01291 38 O -0.00105 -0.03924 -0.02365 39 O -0.00001 -0.00450 0.00933 40 O 0.00061 -0.00394 0.00959 41 O 0.00132 0.01110 -0.01388 42 O -0.00949 -0.01331 0.00302 43 O 0.00832 -0.01249 0.00459 44 O -0.00002 0.03034 1.41365 45 O -0.00008 0.00325 1.42131 46 O 0.00003 -0.03492 1.41619 47 Ru 0.00001 0.00332 1.63135 48 Ru 0.00011 -0.04882 -2.37528 49 Ru -0.00018 0.00633 0.49403 50 Ru -0.00013 -0.02812 -0.36548 51 Ru 0.00037 0.00118 -0.00646 52 Ru -0.00015 0.00082 -0.01331 53 Ru 0.00213 0.02691 0.00755 54 Ru 0.00040 -0.00525 -0.01949 55 Ru 0.00002 -0.00074 1.64878 56 Ru 0.00006 0.04635 -2.37565 57 Ru 0.00020 -0.00915 0.44269 58 Ru -0.00011 0.02878 -0.37122 59 Ru -0.00033 -0.00600 0.00315 60 Ru -0.00037 -0.01226 -0.03347 61 Ru -0.00027 0.00393 -0.05624 62 Ru -0.00158 0.01789 -0.02655 63 Ru 0.00001 -0.00126 1.63068 64 Ru -0.00005 -0.00397 -2.43778 65 Ru -0.00011 -0.00417 0.28954 66 Ru -0.00020 0.00090 -0.32558 67 Ru -0.00028 -0.00370 0.01540 68 Ru 0.00292 -0.00647 -0.01921 69 O -0.01059 -0.03679 -0.00319 70 O -0.00220 0.05601 -0.03462 71 O -0.00015 0.00420 0.00194 72 O 0.00673 0.00133 -0.00002 73 Ru 0.00118 -0.00787 0.02394 74 Ti 0.00043 0.00510 0.01757 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197733 -0.003287 20.156796 ( 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 -0.000600 -0.036977 23.374260 ( 0.0000, 0.0000, 0.0000) 9 O 3.197744 -0.043730 22.757266 ( 0.0000, 0.0000, 0.0000) 10 O 1.250956 1.541129 21.421300 ( 0.0000, 0.0000, 0.0000) 11 O 5.144485 1.541177 21.421206 ( 0.0000, 0.0000, 0.0000) 12 O -0.000153 0.023509 25.760352 ( 0.0000, 0.0000, 0.0000) 13 O 4.426294 1.560409 24.606904 ( 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 3.197759 3.105186 20.196325 ( 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 -0.000255 3.116809 23.351020 ( 0.0000, 0.0000, 0.0000) 23 O 3.197667 3.105605 22.699927 ( 0.0000, 0.0000, 0.0000) 24 O 1.254392 4.678430 21.419844 ( 0.0000, 0.0000, 0.0000) 25 O 5.141092 4.678398 21.419833 ( 0.0000, 0.0000, 0.0000) 26 O 0.000019 3.104295 25.889394 ( 0.0000, 0.0000, 0.0000) 27 O 4.420242 4.657162 24.659010 ( 0.0000, 0.0000, 0.0000) 28 O 1.974461 4.655523 24.658917 ( 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 3.197676 6.222802 20.158416 ( 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 -0.000112 6.246936 23.373995 ( 0.0000, 0.0000, 0.0000) 38 O 3.197516 6.247270 22.779216 ( 0.0000, 0.0000, 0.0000) 39 O 1.233388 7.776665 21.407205 ( 0.0000, 0.0000, 0.0000) 40 O 5.161968 7.776556 21.407216 ( 0.0000, 0.0000, 0.0000) 41 O -0.000019 6.193502 25.764593 ( 0.0000, 0.0000, 0.0000) 42 O 4.414643 7.763757 24.721979 ( 0.0000, 0.0000, 0.0000) 43 O 1.980171 7.764724 24.721370 ( 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 -0.000050 0.005066 21.425468 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197778 1.524152 21.438819 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197235 0.006643 24.874782 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000376 1.597903 24.683054 ( 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 0.000051 3.111053 21.413017 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197727 4.678307 21.445189 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197569 3.105456 24.838419 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000198 4.615134 24.696701 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000024 6.213283 21.424408 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000387 7.769354 24.700980 ( 0.0000, 0.0000, 0.0000) 69 O 3.192186 6.158332 26.629153 ( 0.0000, 0.0000, 0.0000) 70 O 3.200614 3.050224 26.537475 ( 0.0000, 0.0000, 0.0000) 71 O 3.197744 0.090407 26.571175 ( 0.0000, 0.0000, 0.0000) 72 O 1.968734 1.561378 24.607598 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197301 6.207420 24.933867 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197656 7.726934 21.583229 ( 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 01:31:52 -2.77 +inf -537.452209 3 1 iter: 2 01:32:49 -1.59 -2.17 -614.573042 36 1 iter: 3 01:33:45 -1.77 -1.26 -536.772713 36 1 iter: 4 01:34:41 -2.64 -2.52 -536.651196 3 1 iter: 5 01:35:37 -3.28 -2.76 -536.594145 3 1 iter: 6 01:36:34 -3.79 -2.96 -536.588604 3 1 iter: 7 01:37:30 -3.78 -3.06 -536.601903 3 1 iter: 8 01:38:26 -4.41 -3.10 -536.589203 2 1 iter: 9 01:39:23 -4.89 -3.49 -536.580553 2 1 iter: 10 01:40:19 -5.20 -3.49 -536.584380 2 1 iter: 11 01:41:15 -5.27 -3.81 -536.587876 3 1 iter: 12 01:42:11 -5.52 -3.44 -536.582251 3 1 iter: 13 01:43:08 -5.71 -3.79 -536.582720 2 1 iter: 14 01:44:04 -5.94 -4.09 -536.583316 2 1 iter: 15 01:45:01 -6.18 -4.07 -536.581810 2 1 iter: 16 01:45:57 -6.43 -4.13 -536.582772 2 1 iter: 17 01:46:54 -6.66 -4.38 -536.582898 2 1 iter: 18 01:47:50 -6.72 -4.31 -536.580987 2 1 iter: 19 01:48:47 -6.90 -3.91 -536.582388 2 1 iter: 20 01:49:43 -7.42 -4.57 -536.582519 2 1 Converged after 20 iterations. Dipole moment: (-60.119498, -49.604984, -0.377306) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +403.413415 Potential: -572.862588 External: +0.000000 XC: -390.564594 Entropy (-ST): -1.865132 Local: +24.363814 -------------------------- Free energy: -537.515085 Extrapolated: -536.582519 Dipole-layer corrected work functions: 5.685790, 6.830503 eV Fermi level: -6.25815 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30150 0.40448 0 342 -6.29047 0.38674 0 343 -6.23755 0.29913 0 344 -6.16837 0.19301 1 341 -6.32335 0.43832 1 342 -6.28439 0.37682 1 343 -6.26542 0.34545 1 344 -6.23571 0.29609 No gap Forces in eV/Ang: 0 O 0.00002 -0.00534 -0.31775 1 O 0.00005 0.05780 0.52955 2 O -0.45840 -0.00136 -0.66030 3 O 0.45840 -0.00140 -0.66028 4 O -0.00029 0.03102 -0.02234 5 O 0.00017 0.01257 0.38043 6 O -0.07283 0.00453 -0.04279 7 O 0.07287 0.00456 -0.04260 8 O 0.00126 -0.00131 -0.02461 9 O -0.00103 0.00004 -0.00376 10 O -0.02081 -0.01034 -0.01045 11 O 0.02031 -0.01024 -0.01119 12 O -0.00011 -0.00277 -0.00799 13 O 0.01674 -0.00335 0.00277 14 O 0.00001 -0.00357 -0.35083 15 O -0.00014 0.00489 0.48352 16 O -0.46083 0.00080 -0.66043 17 O 0.46083 0.00084 -0.66041 18 O -0.00053 -0.00563 -0.05063 19 O 0.00028 -0.00073 0.32650 20 O -0.08158 0.00233 -0.03043 21 O 0.08164 0.00213 -0.03038 22 O 0.00089 -0.00320 -0.02331 23 O 0.00093 0.00525 -0.01669 24 O -0.00768 -0.00423 0.00104 25 O 0.00703 -0.00295 0.00095 26 O -0.00176 -0.03184 -0.01128 27 O -0.01676 -0.02544 0.03300 28 O 0.01709 -0.02273 0.02441 29 O 0.00001 0.00965 -0.31560 30 O 0.00011 -0.04667 0.52892 31 O -0.45308 -0.00018 -0.65535 32 O 0.45305 -0.00019 -0.65536 33 O 0.00024 0.02881 0.03154 34 O 0.00005 -0.00219 0.38416 35 O -0.00250 -0.00999 -0.08385 36 O 0.00255 -0.00985 -0.08394 37 O 0.00121 0.01857 -0.02009 38 O -0.00017 -0.00696 -0.00303 39 O -0.00604 0.00063 0.01368 40 O 0.00540 0.00094 0.01325 41 O -0.00061 0.00559 -0.00491 42 O -0.02590 0.00667 0.01648 43 O 0.02216 0.00743 0.00941 44 O -0.00003 0.03071 1.41762 45 O -0.00010 0.00295 1.42421 46 O 0.00004 -0.03498 1.41996 47 Ru 0.00002 0.00299 1.63181 48 Ru 0.00014 -0.04859 -2.37440 49 Ru -0.00022 0.00069 0.49421 50 Ru -0.00016 -0.02792 -0.36800 51 Ru -0.00005 0.00265 -0.00903 52 Ru 0.00065 -0.01165 -0.02339 53 Ru 0.00338 0.03463 0.02705 54 Ru -0.00006 -0.01146 0.01567 55 Ru 0.00003 -0.00040 1.64941 56 Ru 0.00008 0.04632 -2.37439 57 Ru 0.00030 -0.00799 0.43465 58 Ru -0.00014 0.02722 -0.37558 59 Ru -0.00053 0.00598 0.00317 60 Ru -0.00036 -0.00049 -0.01163 61 Ru -0.00068 0.00717 -0.03020 62 Ru -0.00315 0.01429 -0.00791 63 Ru 0.00002 -0.00130 1.63103 64 Ru -0.00009 -0.00345 -2.43825 65 Ru -0.00017 0.00130 0.28954 66 Ru -0.00019 0.00443 -0.32875 67 Ru -0.00017 -0.00716 0.02627 68 Ru 0.00192 0.01549 0.00696 69 O -0.00729 -0.03296 -0.04902 70 O 0.00318 0.00377 -0.03073 71 O -0.00012 0.02769 -0.00341 72 O -0.01608 -0.01016 0.00170 73 Ru 0.00032 -0.00710 0.05997 74 Ti 0.00074 -0.00246 -0.01051 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu 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 3.197722 -0.002287 20.156376 ( 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 -0.000637 -0.037149 23.374046 ( 0.0000, 0.0000, 0.0000) 9 O 3.197749 -0.044278 22.756993 ( 0.0000, 0.0000, 0.0000) 10 O 1.250441 1.541185 21.421230 ( 0.0000, 0.0000, 0.0000) 11 O 5.144982 1.541242 21.421099 ( 0.0000, 0.0000, 0.0000) 12 O -0.000182 0.023877 25.760977 ( 0.0000, 0.0000, 0.0000) 13 O 4.426625 1.560171 24.606849 ( 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 3.197748 3.105168 20.195698 ( 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 -0.000231 3.117547 23.350969 ( 0.0000, 0.0000, 0.0000) 23 O 3.197673 3.105528 22.700415 ( 0.0000, 0.0000, 0.0000) 24 O 1.254301 4.678521 21.420274 ( 0.0000, 0.0000, 0.0000) 25 O 5.141170 4.678511 21.420253 ( 0.0000, 0.0000, 0.0000) 26 O -0.000008 3.103062 25.889422 ( 0.0000, 0.0000, 0.0000) 27 O 4.419901 4.656324 24.661307 ( 0.0000, 0.0000, 0.0000) 28 O 1.974818 4.654862 24.661055 ( 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 3.197679 6.223471 20.159427 ( 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 -0.000110 6.247437 23.374285 ( 0.0000, 0.0000, 0.0000) 38 O 3.197532 6.246705 22.781082 ( 0.0000, 0.0000, 0.0000) 39 O 1.233472 7.776847 21.407582 ( 0.0000, 0.0000, 0.0000) 40 O 5.161871 7.776734 21.407560 ( 0.0000, 0.0000, 0.0000) 41 O -0.000058 6.193759 25.764956 ( 0.0000, 0.0000, 0.0000) 42 O 4.414250 7.764500 24.723508 ( 0.0000, 0.0000, 0.0000) 43 O 1.980476 7.765439 24.722819 ( 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 -0.000060 0.005008 21.425369 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197780 1.523829 21.438627 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197271 0.007487 24.876002 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000380 1.597530 24.682949 ( 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 0.000043 3.111438 21.413192 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197720 4.678184 21.445966 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197539 3.105078 24.838603 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000246 4.615318 24.697468 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.000022 6.213408 21.425252 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000387 7.769907 24.701814 ( 0.0000, 0.0000, 0.0000) 69 O 3.192376 6.159083 26.630161 ( 0.0000, 0.0000, 0.0000) 70 O 3.200361 3.048092 26.537765 ( 0.0000, 0.0000, 0.0000) 71 O 3.197753 0.091834 26.572053 ( 0.0000, 0.0000, 0.0000) 72 O 1.968387 1.560917 24.607452 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197298 6.207454 24.935599 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197665 7.725472 21.583427 ( 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 01:51:51 -3.85 +inf -536.639753 3 1 iter: 2 01:52:48 -2.90 -2.80 -542.482910 3 1 iter: 3 01:53:44 -3.07 -1.66 -536.622297 3 1 iter: 4 01:54:41 -3.62 -2.88 -536.594218 3 1 iter: 5 01:55:37 -4.40 -3.38 -536.590721 3 1 iter: 6 01:56:33 -5.03 -3.63 -536.582185 2 1 iter: 7 01:57:30 -5.49 -3.77 -536.581827 2 1 iter: 8 01:58:26 -5.72 -3.76 -536.581377 2 1 iter: 9 01:59:22 -5.94 -3.87 -536.582826 2 1 iter: 10 02:00:19 -6.23 -4.28 -536.583394 2 1 iter: 11 02:01:15 -6.57 -4.35 -536.582326 2 1 iter: 12 02:02:11 -6.81 -4.28 -536.581672 2 1 iter: 13 02:03:07 -6.63 -3.96 -536.583872 2 1 iter: 14 02:04:03 -7.07 -4.22 -536.582934 2 1 iter: 15 02:05:00 -7.33 -4.78 -536.582949 2 1 iter: 16 02:05:56 -7.55 -4.89 -536.583032 2 1 Converged after 16 iterations. Dipole moment: (-60.111273, -49.757712, -0.376547) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +403.463628 Potential: -572.927663 External: +0.000000 XC: -390.556502 Entropy (-ST): -1.864791 Local: +24.369901 -------------------------- Free energy: -537.515427 Extrapolated: -536.583032 Dipole-layer corrected work functions: 5.685262, 6.827674 eV Fermi level: -6.25647 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.29918 0.40345 0 342 -6.28893 0.38697 0 343 -6.23573 0.29890 0 344 -6.16660 0.19289 1 341 -6.32176 0.43845 1 342 -6.28279 0.37694 1 343 -6.26379 0.34553 1 344 -6.23413 0.29626 No gap Forces in eV/Ang: 0 O 0.00001 -0.00516 -0.31664 1 O 0.00005 0.05889 0.53051 2 O -0.45814 -0.00152 -0.65981 3 O 0.45814 -0.00154 -0.65980 4 O -0.00024 0.01196 -0.01358 5 O 0.00018 0.01122 0.37962 6 O -0.07023 0.00525 -0.04637 7 O 0.07027 0.00528 -0.04621 8 O 0.00100 -0.00194 -0.01640 9 O -0.00067 0.00345 -0.00591 10 O -0.00829 -0.00506 -0.00859 11 O 0.00808 -0.00496 -0.00887 12 O 0.00002 -0.00320 -0.00840 13 O 0.00674 0.00029 0.00012 14 O 0.00001 -0.00368 -0.34972 15 O -0.00012 0.00467 0.48495 16 O -0.46075 0.00063 -0.65988 17 O 0.46074 0.00066 -0.65986 18 O -0.00040 0.00173 -0.03121 19 O 0.00023 0.00158 0.32905 20 O -0.08185 0.00429 -0.02806 21 O 0.08191 0.00413 -0.02802 22 O 0.00046 -0.01108 -0.01052 23 O 0.00083 -0.00359 -0.01608 24 O 0.00071 -0.00188 -0.00123 25 O -0.00124 -0.00131 -0.00112 26 O -0.00122 -0.01575 -0.01842 27 O -0.00396 -0.00105 0.02102 28 O 0.00335 -0.00138 0.01515 29 O 0.00001 0.00975 -0.31513 30 O 0.00010 -0.04612 0.52981 31 O -0.45300 0.00008 -0.65482 32 O 0.45298 0.00006 -0.65483 33 O 0.00002 0.01502 0.00684 34 O 0.00012 -0.00140 0.39639 35 O -0.00252 -0.01027 -0.08178 36 O 0.00257 -0.01015 -0.08184 37 O 0.00059 0.00898 -0.00476 38 O 0.00010 -0.00426 -0.01066 39 O -0.00475 0.00098 0.00768 40 O 0.00446 0.00133 0.00767 41 O 0.00010 0.00673 -0.01318 42 O -0.01486 -0.00258 0.01245 43 O 0.01400 -0.00113 0.00803 44 O -0.00002 0.03048 1.41682 45 O -0.00008 0.00258 1.42355 46 O 0.00003 -0.03475 1.41949 47 Ru 0.00001 0.00345 1.63154 48 Ru 0.00012 -0.04907 -2.37134 49 Ru -0.00022 -0.00172 0.49242 50 Ru -0.00015 -0.02773 -0.36742 51 Ru -0.00002 -0.00238 -0.00629 52 Ru 0.00019 -0.00139 -0.00475 53 Ru 0.00232 0.02057 0.00549 54 Ru 0.00040 -0.00456 0.00429 55 Ru 0.00002 -0.00113 1.64904 56 Ru 0.00007 0.04596 -2.37044 57 Ru 0.00029 -0.00501 0.43152 58 Ru -0.00012 0.02701 -0.37083 59 Ru -0.00053 0.00155 -0.00189 60 Ru -0.00035 -0.00022 -0.01836 61 Ru -0.00234 -0.00026 -0.02592 62 Ru -0.00081 0.01201 -0.01259 63 Ru 0.00001 -0.00095 1.63074 64 Ru -0.00007 -0.00328 -2.43452 65 Ru -0.00019 -0.00065 0.30367 66 Ru -0.00018 0.00433 -0.32486 67 Ru -0.00001 -0.00554 0.00972 68 Ru 0.00152 0.00476 -0.00159 69 O -0.00954 -0.03890 -0.01639 70 O 0.00082 0.01139 -0.03966 71 O -0.00014 0.02411 0.00650 72 O -0.00619 -0.00222 -0.00068 73 Ru -0.00061 -0.00301 0.02276 74 Ti 0.00035 -0.00090 -0.00383 Writing to Ti_H-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.232 3.231 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 397.241 397.241 1.0% | Hamiltonian: 15.083 0.004 0.0% | Atomic: 1.981 0.023 0.0% | XC Correction: 1.958 1.958 0.0% | Calculate atomic Hamiltonians: 0.245 0.245 0.0% | Communicate: 6.294 6.294 0.0% | Hartree integrate/restrict: 0.126 0.126 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.052 1.503 0.0% | Communicate bwd 0: 0.468 0.468 0.0% | Communicate bwd 1: 0.542 0.542 0.0% | Communicate fwd 0: 0.436 0.436 0.0% | Communicate fwd 1: 0.563 0.563 0.0% | fft: 0.239 0.239 0.0% | fft2: 0.300 0.300 0.0% | XC 3D grid: 2.365 2.365 0.0% | vbar: 0.014 0.014 0.0% | LCAO initialization: 49.674 4.405 0.0% | LCAO eigensolver: 23.744 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.825 6.825 0.0% | Orbital Layouts: 16.824 16.824 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.072 0.072 0.0% | LCAO to grid: 17.734 17.734 0.0% | Set positions (LCAO WFS): 3.791 3.058 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: 0.385 0.385 0.0% | mktci: 0.342 0.342 0.0% | Redistribute: 0.038 0.038 0.0% | SCF-cycle: 36145.098 19.756 0.1% | Davidson: 35534.715 6039.734 15.9% |-----| Apply hamiltonian: 890.430 890.430 2.4% || Subspace diag: 5126.863 0.392 0.0% | calc_h_matrix: 2075.487 1357.930 3.6% || Apply hamiltonian: 717.557 717.557 1.9% || diagonalize: 316.813 316.813 0.8% | rotate_psi: 2734.170 2734.170 7.2% |--| calc. matrices: 14555.698 9983.411 26.4% |----------| Apply hamiltonian: 4572.287 4572.287 12.1% |----| diagonalize: 3475.403 3475.403 9.2% |---| rotate_psi: 5446.588 5446.588 14.4% |-----| Density: 79.084 0.021 0.0% | Atomic density matrices: 8.423 8.423 0.0% | Mix: 3.006 3.006 0.0% | Multipole moments: 1.223 1.223 0.0% | Pseudo density: 66.411 66.397 0.2% | Symmetrize density: 0.014 0.014 0.0% | Hamiltonian: 355.983 0.094 0.0% | Atomic: 46.750 0.562 0.0% | XC Correction: 46.188 46.188 0.1% | Calculate atomic Hamiltonians: 5.742 5.742 0.0% | Communicate: 148.909 148.909 0.4% | Hartree integrate/restrict: 2.859 2.859 0.0% | Poisson: 95.234 35.679 0.1% | Communicate bwd 0: 10.876 10.876 0.0% | Communicate bwd 1: 12.289 12.289 0.0% | Communicate fwd 0: 10.349 10.349 0.0% | Communicate fwd 1: 12.958 12.958 0.0% | fft: 5.949 5.949 0.0% | fft2: 7.133 7.133 0.0% | XC 3D grid: 56.065 56.065 0.1% | vbar: 0.331 0.331 0.0% | Orthonormalize: 155.560 0.031 0.0% | calc_s_matrix: 27.326 27.326 0.1% | inverse-cholesky: 71.005 71.005 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 57.194 57.194 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1270.015 1270.015 3.4% || ------------------------------------------------------------------- Total: 37880.383 100.0% Memory usage: 507.35 MiB Date: Mon Jan 31 02:06:15 2022